REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2du5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFDPQKYRE LAEKDFEAAW KAGKEILAER SPNELYPRVG FSFGKEHPLF DATA SEQUENCE ATIQRLREAY LSIGFSEVVN PLIVEDVHVK KQFGREALAV LDRCFYLATL DATA SEQUENCE PKPNVGISAE KIRQIEAITK REVDSKPLQE IFHRYKKGEI DGDDLSYLIA DATA SEQUENCE EVLDVDDITA VKILDEVFPE FKELKPISST LTLRSHMTTG WFITLSHIAD DATA SEQUENCE KLPLPIKLFS IDRCFRREQG EDATRLYTYF SASCVLVDEE LSVDDGKAVA DATA SEQUENCE EALLRQFGFE NFRFRKDEKR SKYYIPDTQT EVFAFHPKLV GSSTKYSDGW DATA SEQUENCE IEIATFGIYS PTALAEYDIP YPVMNLGLGV ERLAMILYGY DDVRKMVYPQ DATA SEQUENCE IHGEIKLSDL DIAREIKVKE VPQTAVGLKI AQSIVETAEK HASEPSPCSF DATA SEQUENCE LAFEGEMMGR NVRVYVVNEN ENTKLCGPAY ANEVVVYKGD IYGIPKTKKW DATA SEQUENCE RSFFEEGVPT GIRYIDGFAY YAARKVEEAA MREQEEVKVK ARIVENLSDI DATA SEQUENCE NLYIHENVRR YILWKKGKID VRGPLFVTVK AEIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 0.966 121.313 120.400 -0.087 0.000 2.168 2 K HA 0.761 5.083 4.320 0.003 0.000 0.258 2 K C -1.117 175.435 176.600 -0.079 0.000 1.010 2 K CA -0.467 55.693 56.287 -0.211 0.000 0.929 2 K CB 0.675 33.056 32.500 -0.198 0.000 0.998 2 K HN 0.593 nan 8.250 nan 0.000 0.479 3 F N -1.022 118.928 119.950 0.001 0.000 2.900 3 F HA 0.549 5.077 4.527 0.003 0.000 0.375 3 F C -1.184 174.661 175.800 0.075 0.000 1.258 3 F CA -1.733 56.298 58.000 0.053 0.000 1.094 3 F CB 0.317 39.317 39.000 -0.000 0.000 1.505 3 F HN 0.585 nan 8.300 nan 0.000 0.510 4 D N -0.042 120.781 120.400 0.706 0.000 2.481 4 D HA 0.492 5.134 4.640 0.003 0.000 0.246 4 D C -2.292 174.284 176.300 0.460 0.000 1.109 4 D CA -2.084 52.187 54.000 0.452 0.000 0.845 4 D CB 2.178 43.133 40.800 0.258 0.000 1.160 4 D HN 0.066 nan 8.370 nan 0.000 0.534 5 P HA -0.221 nan 4.420 nan 0.000 0.213 5 P C 1.304 178.713 177.300 0.183 0.000 1.170 5 P CA 1.070 64.336 63.100 0.277 0.000 0.902 5 P CB 0.190 32.025 31.700 0.225 0.000 0.789 6 Q N -0.154 119.733 119.800 0.145 0.000 1.978 6 Q HA -0.317 4.025 4.340 0.003 0.000 0.211 6 Q C 2.120 178.172 176.000 0.085 0.000 1.013 6 Q CA 2.210 58.073 55.803 0.099 0.000 0.869 6 Q CB -0.419 28.366 28.738 0.078 0.000 0.953 6 Q HN -0.089 nan 8.270 nan 0.000 0.415 7 K N -0.112 120.338 120.400 0.084 0.000 2.001 7 K HA -0.230 4.092 4.320 0.003 0.000 0.223 7 K C 1.875 178.457 176.600 -0.030 0.000 1.055 7 K CA 2.254 58.551 56.287 0.016 0.000 0.965 7 K CB -0.978 31.529 32.500 0.012 0.000 0.730 7 K HN 0.353 nan 8.250 nan 0.000 0.449 8 Y N 0.588 120.851 120.300 -0.062 0.000 2.365 8 Y HA -0.232 4.320 4.550 0.003 0.000 0.287 8 Y C 2.236 178.102 175.900 -0.056 0.000 1.162 8 Y CA 1.482 59.510 58.100 -0.121 0.000 1.260 8 Y CB 0.028 38.305 38.460 -0.305 0.000 0.976 8 Y HN 0.112 nan 8.280 nan 0.000 0.548 9 R N 0.248 120.816 120.500 0.114 0.000 2.055 9 R HA -0.133 4.209 4.340 0.003 0.000 0.228 9 R C 2.092 178.430 176.300 0.064 0.000 1.143 9 R CA 1.573 57.729 56.100 0.094 0.000 0.945 9 R CB -0.424 29.926 30.300 0.084 0.000 0.841 9 R HN 0.533 nan 8.270 nan 0.000 0.429 10 E N 0.868 121.091 120.200 0.037 0.000 2.472 10 E HA -0.156 4.195 4.350 0.003 0.000 0.200 10 E C 1.603 178.204 176.600 0.001 0.000 1.046 10 E CA 0.728 57.140 56.400 0.020 0.000 0.871 10 E CB 0.005 29.713 29.700 0.012 0.000 0.806 10 E HN 0.198 nan 8.360 nan 0.000 0.533 11 L N 0.111 121.322 121.223 -0.020 0.000 2.470 11 L HA 0.345 4.686 4.340 0.003 0.000 0.219 11 L C 2.143 179.020 176.870 0.011 0.000 1.071 11 L CA 1.104 55.916 54.840 -0.047 0.000 0.850 11 L CB 0.187 42.150 42.059 -0.160 0.000 1.040 11 L HN 0.080 nan 8.230 nan 0.000 0.475 12 A N -0.742 122.117 122.820 0.065 0.000 1.935 12 A HA -0.118 4.204 4.320 0.003 0.000 0.214 12 A C 2.199 179.904 177.584 0.203 0.000 1.178 12 A CA 1.167 53.313 52.037 0.182 0.000 0.640 12 A CB -0.537 18.611 19.000 0.246 0.000 0.825 12 A HN 0.523 nan 8.150 nan 0.000 0.447 13 E N -0.403 119.868 120.200 0.118 0.000 2.267 13 E HA -0.208 4.144 4.350 0.003 0.000 0.197 13 E C 1.356 177.994 176.600 0.063 0.000 0.998 13 E CA 1.130 57.578 56.400 0.079 0.000 0.830 13 E CB 0.104 29.835 29.700 0.051 0.000 0.751 13 E HN 0.397 nan 8.360 nan 0.000 0.491 14 K N 0.165 120.604 120.400 0.065 0.000 2.323 14 K HA 0.034 4.356 4.320 0.003 0.000 0.232 14 K C 0.495 177.137 176.600 0.070 0.000 1.068 14 K CA 0.234 56.550 56.287 0.049 0.000 0.892 14 K CB -0.491 32.025 32.500 0.028 0.000 1.207 14 K HN -0.069 nan 8.250 nan 0.000 0.456 15 D N 1.267 121.707 120.400 0.068 0.000 2.518 15 D HA 0.091 4.732 4.640 0.003 0.000 0.230 15 D C 0.677 177.048 176.300 0.119 0.000 1.138 15 D CA -0.465 53.581 54.000 0.078 0.000 0.964 15 D CB -0.169 40.652 40.800 0.035 0.000 1.011 15 D HN -0.079 nan 8.370 nan 0.000 0.517 16 F N 2.976 122.931 119.950 0.009 0.000 1.993 16 F HA -0.217 4.312 4.527 0.003 0.000 0.297 16 F C 1.989 177.826 175.800 0.063 0.000 1.177 16 F CA 1.572 59.585 58.000 0.023 0.000 1.182 16 F CB 0.027 39.014 39.000 -0.020 0.000 0.958 16 F HN 0.268 nan 8.300 nan 0.000 0.496 17 E N 0.444 120.700 120.200 0.094 0.000 2.271 17 E HA -0.339 4.013 4.350 0.003 0.000 0.209 17 E C 2.177 178.810 176.600 0.054 0.000 1.046 17 E CA 1.499 57.916 56.400 0.027 0.000 0.840 17 E CB -1.034 28.715 29.700 0.080 0.000 0.738 17 E HN 0.541 nan 8.360 nan 0.000 0.470 18 A N 0.993 123.829 122.820 0.026 0.000 1.929 18 A HA 0.084 4.406 4.320 0.003 0.000 0.216 18 A C 2.413 179.987 177.584 -0.016 0.000 1.176 18 A CA 1.639 53.685 52.037 0.015 0.000 0.628 18 A CB -0.349 18.652 19.000 0.003 0.000 0.816 18 A HN 0.283 nan 8.150 nan 0.000 0.444 19 A N -1.248 121.537 122.820 -0.058 0.000 1.855 19 A HA -0.089 4.233 4.320 0.003 0.000 0.215 19 A C 1.902 179.498 177.584 0.021 0.000 1.191 19 A CA 1.462 53.464 52.037 -0.058 0.000 0.613 19 A CB -0.982 17.977 19.000 -0.068 0.000 0.829 19 A HN 0.742 nan 8.150 nan 0.000 0.442 20 W N 0.945 122.035 121.300 -0.349 0.000 2.285 20 W HA -0.305 4.357 4.660 0.003 0.000 0.333 20 W C 2.382 178.823 176.519 -0.131 0.000 1.290 20 W CA 2.749 59.904 57.345 -0.317 0.000 1.234 20 W CB -0.391 28.812 29.460 -0.429 0.000 1.154 20 W HN 0.336 nan 8.180 nan 0.000 0.463 21 K N -0.088 120.352 120.400 0.066 0.000 2.160 21 K HA -0.197 4.125 4.320 0.003 0.000 0.206 21 K C 1.878 178.431 176.600 -0.078 0.000 1.047 21 K CA 1.714 57.958 56.287 -0.072 0.000 0.930 21 K CB -0.555 31.973 32.500 0.047 0.000 0.720 21 K HN 0.159 nan 8.250 nan 0.000 0.450 22 A N 0.484 123.297 122.820 -0.012 0.000 2.216 22 A HA 0.023 4.345 4.320 0.003 0.000 0.214 22 A C 2.058 179.696 177.584 0.090 0.000 1.160 22 A CA 1.194 53.250 52.037 0.030 0.000 0.725 22 A CB -0.673 18.331 19.000 0.005 0.000 0.784 22 A HN 0.559 nan 8.150 nan 0.000 0.472 23 G N 0.374 109.167 108.800 -0.013 0.000 2.421 23 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 23 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 23 G C 1.501 176.356 174.900 -0.076 0.000 1.171 23 G CA 0.926 45.972 45.100 -0.091 0.000 0.775 23 G HN 0.576 nan 8.290 nan 0.000 0.543 24 K N 1.013 121.347 120.400 -0.109 0.000 2.318 24 K HA -0.227 4.095 4.320 0.003 0.000 0.204 24 K C 2.348 178.938 176.600 -0.016 0.000 1.044 24 K CA 1.564 57.806 56.287 -0.076 0.000 0.932 24 K CB -0.153 32.297 32.500 -0.083 0.000 0.734 24 K HN 0.761 nan 8.250 nan 0.000 0.473 25 E N 1.135 121.348 120.200 0.022 0.000 2.268 25 E HA -0.170 4.182 4.350 0.003 0.000 0.195 25 E C 1.892 178.532 176.600 0.066 0.000 0.995 25 E CA 1.106 57.539 56.400 0.055 0.000 0.836 25 E CB -0.463 29.294 29.700 0.095 0.000 0.763 25 E HN 0.618 nan 8.360 nan 0.000 0.491 26 I N -0.941 119.669 120.570 0.066 0.000 3.226 26 I HA 0.122 4.294 4.170 0.003 0.000 0.277 26 I C 0.882 177.019 176.117 0.034 0.000 1.243 26 I CA -0.251 61.096 61.300 0.079 0.000 1.459 26 I CB -0.081 38.010 38.000 0.152 0.000 1.093 26 I HN -0.078 nan 8.210 nan 0.000 0.453 27 L N 2.205 123.436 121.223 0.013 0.000 2.476 27 L HA 0.437 4.779 4.340 0.003 0.000 0.264 27 L C 0.674 177.549 176.870 0.008 0.000 1.224 27 L CA -0.372 54.469 54.840 0.002 0.000 0.821 27 L CB 0.321 42.373 42.059 -0.012 0.000 1.101 27 L HN 0.217 nan 8.230 nan 0.000 0.488 28 A N 1.059 123.883 122.820 0.006 0.000 2.303 28 A HA 0.386 4.708 4.320 0.003 0.000 0.317 28 A C -0.346 177.245 177.584 0.012 0.000 1.149 28 A CA -0.559 51.483 52.037 0.009 0.000 0.822 28 A CB 0.485 19.487 19.000 0.005 0.000 1.131 28 A HN 0.755 nan 8.150 nan 0.000 0.493 29 E N 2.239 122.448 120.200 0.015 0.000 1.986 29 E HA 0.157 4.509 4.350 0.003 0.000 0.264 29 E C -0.487 176.123 176.600 0.017 0.000 1.023 29 E CA -0.599 55.813 56.400 0.020 0.000 0.834 29 E CB 0.474 30.189 29.700 0.025 0.000 1.111 29 E HN 0.394 nan 8.360 nan 0.000 0.417 30 R N 1.466 121.976 120.500 0.017 0.000 2.537 30 R HA 0.074 4.416 4.340 0.003 0.000 0.280 30 R C 0.731 177.033 176.300 0.003 0.000 1.058 30 R CA -0.101 56.003 56.100 0.007 0.000 1.057 30 R CB 0.643 30.949 30.300 0.011 0.000 0.973 30 R HN 0.479 nan 8.270 nan 0.000 0.438 31 S N 3.333 119.021 115.700 -0.021 0.000 2.652 31 S HA 0.266 4.738 4.470 0.003 0.000 0.267 31 S C -1.282 173.252 174.600 -0.111 0.000 1.201 31 S CA -1.071 57.096 58.200 -0.054 0.000 0.996 31 S CB 1.010 64.171 63.200 -0.066 0.000 1.054 31 S HN 0.384 nan 8.310 nan 0.000 0.561 32 P HA -0.126 nan 4.420 nan 0.000 0.214 32 P C 0.297 177.497 177.300 -0.167 0.000 1.163 32 P CA 1.365 64.283 63.100 -0.303 0.000 0.883 32 P CB -0.350 30.960 31.700 -0.650 0.000 0.788 33 N N 0.200 118.814 118.700 -0.144 0.000 2.416 33 N HA 0.005 4.747 4.740 0.003 0.000 0.215 33 N C 0.792 176.259 175.510 -0.071 0.000 1.208 33 N CA 0.445 53.438 53.050 -0.095 0.000 0.834 33 N CB -0.167 38.278 38.487 -0.070 0.000 1.072 33 N HN 0.471 nan 8.380 nan 0.000 0.472 34 E N -0.414 119.750 120.200 -0.060 0.000 2.641 34 E HA 0.159 4.511 4.350 0.003 0.000 0.224 34 E C -0.463 176.133 176.600 -0.007 0.000 0.951 34 E CA -0.177 56.202 56.400 -0.035 0.000 1.102 34 E CB 0.816 30.497 29.700 -0.031 0.000 1.091 34 E HN 0.056 nan 8.360 nan 0.000 0.507 35 L N 0.565 121.785 121.223 -0.004 0.000 2.352 35 L HA 0.298 4.640 4.340 0.003 0.000 0.269 35 L C -0.238 176.675 176.870 0.072 0.000 1.034 35 L CA -0.814 54.053 54.840 0.045 0.000 0.806 35 L CB 0.241 42.326 42.059 0.042 0.000 1.244 35 L HN 0.015 nan 8.230 nan 0.000 0.447 36 Y N 3.676 123.978 120.300 0.003 0.000 2.411 36 Y HA 0.224 4.776 4.550 0.003 0.000 0.333 36 Y C -1.344 174.561 175.900 0.007 0.000 1.186 36 Y CA -1.118 56.987 58.100 0.009 0.000 1.381 36 Y CB 0.833 39.308 38.460 0.025 0.000 1.273 36 Y HN 0.491 nan 8.280 nan 0.000 0.546 37 P HA 0.075 nan 4.420 nan 0.000 0.255 37 P C 0.762 177.836 177.300 -0.376 0.000 1.248 37 P CA 0.455 62.978 63.100 -0.962 0.000 0.807 37 P CB 0.254 31.361 31.700 -0.988 0.000 1.150 38 R N 0.608 120.982 120.500 -0.211 0.000 2.332 38 R HA -0.054 4.288 4.340 0.003 0.000 0.239 38 R C 0.890 177.123 176.300 -0.111 0.000 1.160 38 R CA 0.860 56.873 56.100 -0.145 0.000 1.020 38 R CB -0.376 29.858 30.300 -0.110 0.000 0.859 38 R HN 0.228 nan 8.270 nan 0.000 0.478 39 V N -3.920 115.948 119.914 -0.077 0.000 2.823 39 V HA 0.945 5.067 4.120 0.003 0.000 0.312 39 V C -0.153 175.949 176.094 0.014 0.000 1.072 39 V CA -0.632 61.642 62.300 -0.043 0.000 0.937 39 V CB 2.058 33.871 31.823 -0.016 0.000 1.013 39 V HN 0.065 nan 8.190 nan 0.000 0.430 40 G N 1.459 110.246 108.800 -0.021 0.000 2.616 40 G HA2 0.598 4.560 3.960 0.003 0.000 0.294 40 G HA3 0.598 4.560 3.960 0.003 0.000 0.294 40 G C -1.732 173.176 174.900 0.013 0.000 1.489 40 G CA -0.737 44.413 45.100 0.083 0.000 0.836 40 G HN 0.643 nan 8.290 nan 0.000 0.527 41 F N 1.027 121.029 119.950 0.087 0.000 2.370 41 F HA 0.676 5.205 4.527 0.003 0.000 0.319 41 F C 1.221 177.089 175.800 0.113 0.000 1.129 41 F CA 0.179 58.230 58.000 0.084 0.000 1.109 41 F CB 2.101 41.156 39.000 0.092 0.000 1.262 41 F HN 0.554 nan 8.300 nan 0.000 0.534 42 S N 1.144 117.025 115.700 0.303 0.000 2.599 42 S HA 0.868 5.340 4.470 0.003 0.000 0.294 42 S C -1.213 173.541 174.600 0.258 0.000 1.094 42 S CA -0.745 57.558 58.200 0.172 0.000 0.931 42 S CB 2.094 65.293 63.200 -0.001 0.000 1.093 42 S HN 0.537 nan 8.310 nan 0.000 0.488 43 F N -1.484 118.498 119.950 0.053 0.000 2.619 43 F HA 0.883 5.412 4.527 0.003 0.000 0.308 43 F C -0.034 175.780 175.800 0.022 0.000 1.097 43 F CA -1.042 56.981 58.000 0.038 0.000 0.953 43 F CB 0.780 39.799 39.000 0.032 0.000 1.287 43 F HN 0.876 nan 8.300 nan 0.000 0.446 44 G N 1.685 110.521 108.800 0.059 0.000 2.476 44 G HA2 0.538 4.500 3.960 0.003 0.000 0.269 44 G HA3 0.538 4.500 3.960 0.003 0.000 0.269 44 G C -1.237 173.705 174.900 0.070 0.000 1.195 44 G CA -0.948 44.139 45.100 -0.021 0.000 0.843 44 G HN 0.721 nan 8.290 nan 0.000 0.545 45 K N 0.738 121.144 120.400 0.010 0.000 2.208 45 K HA 0.319 4.641 4.320 0.003 0.000 0.247 45 K C -0.266 176.378 176.600 0.074 0.000 0.953 45 K CA -0.511 55.826 56.287 0.084 0.000 0.837 45 K CB 2.418 34.948 32.500 0.049 0.000 1.131 45 K HN 0.564 nan 8.250 nan 0.000 0.431 46 E N 0.819 121.070 120.200 0.086 0.000 2.318 46 E HA 0.068 4.420 4.350 0.003 0.000 0.265 46 E C -0.846 175.787 176.600 0.055 0.000 1.069 46 E CA -0.493 55.951 56.400 0.074 0.000 0.893 46 E CB 0.800 30.536 29.700 0.060 0.000 1.076 46 E HN 0.382 nan 8.360 nan 0.000 0.414 47 H N 2.817 121.896 119.070 0.015 0.000 2.502 47 H HA 0.107 4.665 4.556 0.003 0.000 0.327 47 H C -1.661 173.534 175.328 -0.223 0.000 1.099 47 H CA -1.862 54.150 56.048 -0.060 0.000 1.323 47 H CB 1.117 30.897 29.762 0.031 0.000 1.450 47 H HN 0.270 nan 8.280 nan 0.000 0.502 48 P HA -0.257 nan 4.420 nan 0.000 0.215 48 P C 1.799 178.646 177.300 -0.755 0.000 1.157 48 P CA 1.189 63.655 63.100 -1.057 0.000 0.874 48 P CB 0.492 31.538 31.700 -1.091 0.000 0.790 49 L N -1.433 119.432 121.223 -0.596 0.000 1.971 49 L HA -0.199 4.143 4.340 0.003 0.000 0.215 49 L C 2.869 179.478 176.870 -0.434 0.000 1.072 49 L CA 2.009 56.574 54.840 -0.458 0.000 0.758 49 L CB -0.791 40.971 42.059 -0.495 0.000 0.889 49 L HN -0.127 nan 8.230 nan 0.000 0.433 50 F N -0.508 119.340 119.950 -0.170 0.000 2.134 50 F HA -0.251 4.277 4.527 0.003 0.000 0.299 50 F C 2.603 178.315 175.800 -0.147 0.000 1.097 50 F CA 0.826 58.712 58.000 -0.189 0.000 1.264 50 F CB -0.535 38.400 39.000 -0.108 0.000 1.001 50 F HN 0.193 nan 8.300 nan 0.000 0.479 51 A N 0.279 123.100 122.820 0.002 0.000 1.873 51 A HA -0.237 4.085 4.320 0.003 0.000 0.218 51 A C 2.191 179.791 177.584 0.027 0.000 1.193 51 A CA 2.560 54.584 52.037 -0.020 0.000 0.629 51 A CB -1.406 17.493 19.000 -0.168 0.000 0.826 51 A HN 0.358 nan 8.150 nan 0.000 0.447 52 T N 0.669 115.194 114.554 -0.049 0.000 2.665 52 T HA -0.176 4.176 4.350 0.003 0.000 0.268 52 T C 1.800 176.557 174.700 0.095 0.000 1.035 52 T CA 1.673 63.822 62.100 0.081 0.000 1.151 52 T CB -0.587 68.265 68.868 -0.026 0.000 0.862 52 T HN 0.447 nan 8.240 nan 0.000 0.438 53 I N 1.159 121.728 120.570 -0.002 0.000 2.194 53 I HA -0.252 3.920 4.170 0.003 0.000 0.246 53 I C 2.867 179.062 176.117 0.129 0.000 1.093 53 I CA 1.443 62.768 61.300 0.040 0.000 1.355 53 I CB -0.498 37.482 38.000 -0.033 0.000 1.046 53 I HN 0.215 nan 8.210 nan 0.000 0.413 54 Q N 1.397 121.268 119.800 0.118 0.000 2.084 54 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 54 Q C 2.259 178.332 176.000 0.122 0.000 0.978 54 Q CA 1.677 57.552 55.803 0.120 0.000 0.844 54 Q CB -0.124 28.669 28.738 0.092 0.000 0.898 54 Q HN 0.347 nan 8.270 nan 0.000 0.426 55 R N -0.382 120.204 120.500 0.143 0.000 2.070 55 R HA -0.107 4.235 4.340 0.003 0.000 0.233 55 R C 2.158 178.558 176.300 0.166 0.000 1.137 55 R CA 1.229 57.399 56.100 0.118 0.000 0.945 55 R CB -0.869 29.548 30.300 0.194 0.000 0.845 55 R HN 0.288 nan 8.270 nan 0.000 0.430 56 L N 1.412 122.828 121.223 0.322 0.000 2.021 56 L HA -0.226 4.116 4.340 0.003 0.000 0.215 56 L C 2.573 179.521 176.870 0.130 0.000 1.074 56 L CA 1.786 56.799 54.840 0.288 0.000 0.760 56 L CB -1.099 41.098 42.059 0.231 0.000 0.889 56 L HN 0.242 nan 8.230 nan 0.000 0.433 57 R N -0.229 120.368 120.500 0.162 0.000 2.097 57 R HA -0.219 4.123 4.340 0.003 0.000 0.236 57 R C 2.105 178.406 176.300 0.002 0.000 1.135 57 R CA 1.769 57.951 56.100 0.137 0.000 0.934 57 R CB -0.427 30.030 30.300 0.261 0.000 0.846 57 R HN 0.510 nan 8.270 nan 0.000 0.431 58 E N 0.530 120.750 120.200 0.033 0.000 2.049 58 E HA -0.233 4.119 4.350 0.003 0.000 0.198 58 E C 2.144 178.701 176.600 -0.072 0.000 1.007 58 E CA 1.319 57.715 56.400 -0.006 0.000 0.809 58 E CB -0.256 29.432 29.700 -0.020 0.000 0.749 58 E HN 0.402 nan 8.360 nan 0.000 0.450 59 A N 0.718 123.465 122.820 -0.122 0.000 1.892 59 A HA -0.244 4.077 4.320 0.003 0.000 0.218 59 A C 1.973 179.418 177.584 -0.232 0.000 1.188 59 A CA 1.694 53.616 52.037 -0.192 0.000 0.631 59 A CB -0.890 18.007 19.000 -0.171 0.000 0.822 59 A HN 0.276 nan 8.150 nan 0.000 0.447 60 Y N -0.412 119.680 120.300 -0.346 0.000 2.133 60 Y HA -0.092 4.460 4.550 0.003 0.000 0.287 60 Y C 2.292 178.036 175.900 -0.260 0.000 1.134 60 Y CA 1.485 59.274 58.100 -0.518 0.000 1.133 60 Y CB -0.636 37.079 38.460 -1.241 0.000 0.987 60 Y HN 0.194 nan 8.280 nan 0.000 0.502 61 L N -0.420 120.761 121.223 -0.070 0.000 2.043 61 L HA -0.315 4.026 4.340 0.003 0.000 0.212 61 L C 2.461 179.392 176.870 0.102 0.000 1.075 61 L CA 1.954 56.868 54.840 0.122 0.000 0.752 61 L CB -0.867 41.277 42.059 0.141 0.000 0.891 61 L HN 0.279 nan 8.230 nan 0.000 0.432 62 S N 0.112 115.832 115.700 0.034 0.000 2.469 62 S HA -0.118 4.354 4.470 0.003 0.000 0.238 62 S C 1.447 176.076 174.600 0.049 0.000 0.998 62 S CA 1.024 59.238 58.200 0.022 0.000 0.957 62 S CB -0.696 62.487 63.200 -0.028 0.000 0.764 62 S HN 0.650 nan 8.310 nan 0.000 0.514 63 I N -3.266 117.362 120.570 0.097 0.000 3.816 63 I HA 0.695 4.867 4.170 0.003 0.000 0.334 63 I C 1.113 177.413 176.117 0.305 0.000 1.551 63 I CA -0.119 61.277 61.300 0.159 0.000 1.153 63 I CB -0.130 37.940 38.000 0.116 0.000 1.197 63 I HN 0.265 nan 8.210 nan 0.000 0.439 64 G N 1.110 110.052 108.800 0.236 0.000 2.195 64 G HA2 -0.267 3.695 3.960 0.003 0.000 0.246 64 G HA3 -0.267 3.695 3.960 0.003 0.000 0.246 64 G C -0.105 174.870 174.900 0.125 0.000 0.984 64 G CA -0.233 44.955 45.100 0.146 0.000 0.633 64 G HN 0.344 nan 8.290 nan 0.000 0.525 65 F N 2.138 122.172 119.950 0.140 0.000 2.384 65 F HA 0.667 5.196 4.527 0.003 0.000 0.338 65 F C 0.913 176.940 175.800 0.378 0.000 1.103 65 F CA -0.490 57.645 58.000 0.226 0.000 1.157 65 F CB 1.774 40.931 39.000 0.261 0.000 1.167 65 F HN -0.003 nan 8.300 nan 0.000 0.529 66 S N 1.290 117.234 115.700 0.408 0.000 2.475 66 S HA 0.250 4.722 4.470 0.003 0.000 0.298 66 S C -0.335 174.239 174.600 -0.044 0.000 1.119 66 S CA -0.947 57.407 58.200 0.256 0.000 1.085 66 S CB 1.325 64.578 63.200 0.088 0.000 1.028 66 S HN 0.586 nan 8.310 nan 0.000 0.489 67 E N 1.010 120.993 120.200 -0.361 0.000 2.438 67 E HA 0.366 4.718 4.350 0.003 0.000 0.261 67 E C -0.914 175.420 176.600 -0.443 0.000 1.103 67 E CA 0.124 55.952 56.400 -0.953 0.000 0.959 67 E CB 0.557 29.922 29.700 -0.558 0.000 0.958 67 E HN 0.321 nan 8.360 nan 0.000 0.447 68 V N 2.357 122.013 119.914 -0.431 0.000 3.264 68 V HA 0.199 4.321 4.120 0.003 0.000 0.294 68 V C -1.441 174.499 176.094 -0.257 0.000 1.429 68 V CA -0.814 61.342 62.300 -0.240 0.000 1.053 68 V CB 2.595 34.342 31.823 -0.125 0.000 1.128 68 V HN 0.417 nan 8.190 nan 0.000 0.452 69 V N 4.240 124.022 119.914 -0.221 0.000 2.305 69 V HA 0.471 4.593 4.120 0.003 0.000 0.275 69 V C -0.003 175.928 176.094 -0.271 0.000 1.020 69 V CA -0.929 61.236 62.300 -0.226 0.000 0.811 69 V CB 1.236 32.963 31.823 -0.160 0.000 1.031 69 V HN 0.833 nan 8.190 nan 0.000 0.439 70 N N 4.665 123.131 118.700 -0.390 0.000 2.444 70 N HA 0.325 5.067 4.740 0.003 0.000 0.255 70 N C -2.467 172.861 175.510 -0.303 0.000 1.255 70 N CA -1.228 51.561 53.050 -0.435 0.000 0.933 70 N CB 0.556 38.608 38.487 -0.724 0.000 1.143 70 N HN 0.310 nan 8.380 nan 0.000 0.453 71 P HA 0.100 nan 4.420 nan 0.000 0.271 71 P C 0.610 177.799 177.300 -0.185 0.000 1.226 71 P CA -0.057 62.925 63.100 -0.197 0.000 0.765 71 P CB 0.782 32.371 31.700 -0.185 0.000 0.835 72 L N 3.975 125.108 121.223 -0.150 0.000 2.189 72 L HA 0.239 4.581 4.340 0.003 0.000 0.199 72 L C 0.686 177.482 176.870 -0.125 0.000 1.074 72 L CA 0.607 55.369 54.840 -0.131 0.000 0.783 72 L CB 0.161 42.153 42.059 -0.112 0.000 0.955 72 L HN 0.241 nan 8.230 nan 0.000 0.460 73 I N 1.753 122.250 120.570 -0.122 0.000 2.337 73 I HA 0.195 4.367 4.170 0.003 0.000 0.291 73 I C -0.552 175.522 176.117 -0.072 0.000 1.046 73 I CA -0.442 60.788 61.300 -0.115 0.000 1.324 73 I CB 1.076 39.009 38.000 -0.111 0.000 1.409 73 I HN -0.036 nan 8.210 nan 0.000 0.494 74 V N 2.819 122.704 119.914 -0.049 0.000 3.130 74 V HA 0.522 4.644 4.120 0.003 0.000 0.310 74 V C -0.413 175.733 176.094 0.086 0.000 1.158 74 V CA -1.028 61.290 62.300 0.030 0.000 1.029 74 V CB 2.056 33.881 31.823 0.003 0.000 1.057 74 V HN 0.474 nan 8.190 nan 0.000 0.436 75 E N 2.387 122.713 120.200 0.211 0.000 2.324 75 E HA 0.096 4.448 4.350 0.003 0.000 0.271 75 E C 0.335 177.006 176.600 0.119 0.000 1.028 75 E CA 0.368 56.846 56.400 0.130 0.000 0.890 75 E CB 1.412 31.154 29.700 0.069 0.000 1.004 75 E HN 0.960 nan 8.360 nan 0.000 0.431 76 D N 2.709 123.140 120.400 0.052 0.000 2.315 76 D HA -0.180 4.462 4.640 0.003 0.000 0.211 76 D C 1.502 177.824 176.300 0.038 0.000 0.977 76 D CA 0.449 54.471 54.000 0.036 0.000 0.894 76 D CB -0.309 40.528 40.800 0.061 0.000 0.910 76 D HN 0.256 nan 8.370 nan 0.000 0.490 77 V N 0.675 120.576 119.914 -0.021 0.000 2.380 77 V HA -0.318 3.804 4.120 0.003 0.000 0.251 77 V C 2.167 178.204 176.094 -0.095 0.000 1.063 77 V CA 1.914 64.156 62.300 -0.096 0.000 1.055 77 V CB -0.521 31.183 31.823 -0.198 0.000 0.657 77 V HN 0.329 nan 8.190 nan 0.000 0.455 78 H N -0.618 118.488 119.070 0.060 0.000 2.353 78 H HA -0.095 4.462 4.556 0.003 0.000 0.300 78 H C 2.413 177.815 175.328 0.124 0.000 1.090 78 H CA 1.999 58.124 56.048 0.128 0.000 1.327 78 H CB -0.452 29.416 29.762 0.176 0.000 1.383 78 H HN 0.433 nan 8.280 nan 0.000 0.508 79 V N 1.399 121.440 119.914 0.212 0.000 2.261 79 V HA -0.251 3.871 4.120 0.003 0.000 0.246 79 V C 2.333 178.533 176.094 0.177 0.000 1.047 79 V CA 1.799 64.201 62.300 0.171 0.000 1.015 79 V CB -0.362 31.468 31.823 0.011 0.000 0.642 79 V HN 0.358 nan 8.190 nan 0.000 0.446 80 K N -0.049 120.405 120.400 0.090 0.000 2.218 80 K HA -0.211 4.111 4.320 0.003 0.000 0.205 80 K C 2.107 178.749 176.600 0.071 0.000 1.046 80 K CA 1.417 57.748 56.287 0.073 0.000 0.933 80 K CB -0.201 32.314 32.500 0.025 0.000 0.728 80 K HN 0.473 nan 8.250 nan 0.000 0.454 81 K N 0.451 120.879 120.400 0.045 0.000 2.228 81 K HA -0.093 4.229 4.320 0.003 0.000 0.202 81 K C 1.906 178.496 176.600 -0.017 0.000 1.051 81 K CA 0.954 57.227 56.287 -0.023 0.000 0.960 81 K CB 0.139 32.576 32.500 -0.106 0.000 0.743 81 K HN 0.176 nan 8.250 nan 0.000 0.458 82 Q N -0.902 118.934 119.800 0.059 0.000 2.402 82 Q HA 0.073 4.415 4.340 0.003 0.000 0.206 82 Q C 0.447 176.456 176.000 0.016 0.000 0.919 82 Q CA 0.606 56.373 55.803 -0.060 0.000 0.923 82 Q CB 0.437 29.124 28.738 -0.085 0.000 1.048 82 Q HN 0.178 nan 8.270 nan 0.000 0.515 83 F N -0.947 119.026 119.950 0.038 0.000 2.688 83 F HA 0.332 4.861 4.527 0.003 0.000 0.310 83 F C 1.425 177.267 175.800 0.070 0.000 1.098 83 F CA 0.192 58.254 58.000 0.102 0.000 1.228 83 F CB 0.518 39.584 39.000 0.109 0.000 1.042 83 F HN 0.080 nan 8.300 nan 0.000 0.557 84 G N 1.481 110.387 108.800 0.177 0.000 2.665 84 G HA2 -0.465 3.497 3.960 0.003 0.000 0.326 84 G HA3 -0.465 3.497 3.960 0.003 0.000 0.326 84 G C 1.402 176.371 174.900 0.115 0.000 1.231 84 G CA 1.157 46.322 45.100 0.108 0.000 0.992 84 G HN 0.271 nan 8.290 nan 0.000 0.549 85 R N 0.561 121.124 120.500 0.104 0.000 2.062 85 R HA 0.232 4.574 4.340 0.003 0.000 0.226 85 R C 2.476 178.840 176.300 0.106 0.000 1.125 85 R CA 1.557 57.709 56.100 0.086 0.000 0.966 85 R CB -0.696 29.645 30.300 0.068 0.000 0.861 85 R HN 0.713 nan 8.270 nan 0.000 0.433 86 E N 0.928 121.218 120.200 0.151 0.000 2.510 86 E HA -0.115 4.236 4.350 0.003 0.000 0.202 86 E C 1.306 177.991 176.600 0.142 0.000 1.072 86 E CA 0.559 57.059 56.400 0.166 0.000 0.883 86 E CB -0.040 29.804 29.700 0.240 0.000 0.818 86 E HN 0.396 nan 8.360 nan 0.000 0.548 87 A N 0.506 123.411 122.820 0.142 0.000 2.084 87 A HA -0.188 4.134 4.320 0.003 0.000 0.221 87 A C 1.977 179.526 177.584 -0.058 0.000 1.161 87 A CA 0.926 52.978 52.037 0.024 0.000 0.653 87 A CB -0.373 18.673 19.000 0.077 0.000 0.802 87 A HN 0.369 nan 8.150 nan 0.000 0.457 88 L N -1.246 119.974 121.223 -0.006 0.000 2.044 88 L HA -0.141 4.201 4.340 0.003 0.000 0.205 88 L C 3.117 179.970 176.870 -0.029 0.000 1.075 88 L CA 0.956 55.790 54.840 -0.010 0.000 0.747 88 L CB -0.600 41.465 42.059 0.010 0.000 0.903 88 L HN 0.420 nan 8.230 nan 0.000 0.435 89 A N -0.299 122.511 122.820 -0.016 0.000 1.997 89 A HA -0.190 4.132 4.320 0.003 0.000 0.221 89 A C 2.236 179.783 177.584 -0.062 0.000 1.172 89 A CA 2.143 54.172 52.037 -0.013 0.000 0.645 89 A CB -0.821 18.195 19.000 0.028 0.000 0.813 89 A HN 0.247 nan 8.150 nan 0.000 0.454 90 V N -0.159 119.660 119.914 -0.158 0.000 2.249 90 V HA -0.196 3.925 4.120 0.003 0.000 0.239 90 V C 2.345 178.336 176.094 -0.171 0.000 1.038 90 V CA 1.637 63.782 62.300 -0.260 0.000 1.005 90 V CB -1.000 30.433 31.823 -0.649 0.000 0.646 90 V HN 0.575 nan 8.190 nan 0.000 0.455 91 L N 0.477 121.607 121.223 -0.155 0.000 2.468 91 L HA -0.274 4.068 4.340 0.003 0.000 0.225 91 L C 2.019 178.906 176.870 0.027 0.000 1.139 91 L CA 1.323 56.131 54.840 -0.055 0.000 0.792 91 L CB -0.761 41.321 42.059 0.038 0.000 0.916 91 L HN 0.469 nan 8.230 nan 0.000 0.446 92 D N 0.062 120.456 120.400 -0.010 0.000 2.249 92 D HA -0.073 4.569 4.640 0.003 0.000 0.205 92 D C 2.016 178.289 176.300 -0.044 0.000 0.962 92 D CA 0.702 54.699 54.000 -0.006 0.000 0.860 92 D CB 0.149 40.941 40.800 -0.014 0.000 0.955 92 D HN 0.543 nan 8.370 nan 0.000 0.505 93 R N -0.174 120.296 120.500 -0.050 0.000 2.317 93 R HA 0.171 4.513 4.340 0.003 0.000 0.208 93 R C 0.456 176.730 176.300 -0.043 0.000 0.914 93 R CA 0.005 56.079 56.100 -0.043 0.000 1.060 93 R CB -0.286 30.008 30.300 -0.009 0.000 1.015 93 R HN -0.052 nan 8.270 nan 0.000 0.498 94 C N 0.538 119.797 119.300 -0.068 0.000 2.349 94 C HA 0.573 5.035 4.460 0.003 0.000 0.361 94 C C -0.338 174.585 174.990 -0.110 0.000 1.189 94 C CA -0.827 58.171 59.018 -0.034 0.000 2.155 94 C CB 0.552 28.215 27.740 -0.128 0.000 2.336 94 C HN 0.250 nan 8.230 nan 0.000 0.540 95 F N 0.363 120.246 119.950 -0.111 0.000 2.422 95 F HA 0.527 5.056 4.527 0.003 0.000 0.333 95 F C -0.013 175.672 175.800 -0.191 0.000 1.095 95 F CA -0.236 57.713 58.000 -0.086 0.000 1.038 95 F CB 0.587 39.519 39.000 -0.112 0.000 1.156 95 F HN 0.468 nan 8.300 nan 0.000 0.483 96 Y N 1.835 122.179 120.300 0.072 0.000 2.487 96 Y HA 0.555 5.107 4.550 0.003 0.000 0.337 96 Y C -0.699 175.204 175.900 0.004 0.000 1.076 96 Y CA -1.034 57.075 58.100 0.015 0.000 1.115 96 Y CB 1.330 39.782 38.460 -0.014 0.000 1.235 96 Y HN 0.220 nan 8.280 nan 0.000 0.468 97 L N 3.080 124.373 121.223 0.118 0.000 2.268 97 L HA 0.557 4.899 4.340 0.003 0.000 0.289 97 L C 0.217 177.117 176.870 0.050 0.000 1.064 97 L CA -0.235 54.628 54.840 0.039 0.000 0.824 97 L CB 0.094 42.137 42.059 -0.026 0.000 1.202 97 L HN 0.695 nan 8.230 nan 0.000 0.433 98 A N 2.365 125.209 122.820 0.039 0.000 2.282 98 A HA 0.871 5.193 4.320 0.003 0.000 0.319 98 A C 0.039 177.627 177.584 0.007 0.000 1.121 98 A CA -0.339 51.712 52.037 0.024 0.000 0.836 98 A CB 1.350 20.363 19.000 0.022 0.000 1.146 98 A HN 0.552 nan 8.150 nan 0.000 0.494 99 T N 0.579 115.135 114.554 0.004 0.000 2.894 99 T HA 0.496 4.848 4.350 0.003 0.000 0.309 99 T C -1.087 173.613 174.700 0.001 0.000 1.208 99 T CA -0.603 61.497 62.100 -0.001 0.000 1.016 99 T CB 0.494 69.359 68.868 -0.005 0.000 1.192 99 T HN 0.552 nan 8.240 nan 0.000 0.491 100 L N 5.501 126.724 121.223 -0.000 0.000 2.410 100 L HA 0.381 4.723 4.340 0.003 0.000 0.273 100 L C -1.443 175.430 176.870 0.005 0.000 1.144 100 L CA -1.502 53.338 54.840 0.001 0.000 0.863 100 L CB 0.556 42.613 42.059 -0.004 0.000 1.140 100 L HN 0.587 nan 8.230 nan 0.000 0.463 101 P HA 0.214 nan 4.420 nan 0.000 0.278 101 P C -1.033 176.277 177.300 0.016 0.000 1.266 101 P CA -0.757 62.352 63.100 0.015 0.000 0.807 101 P CB 1.010 32.718 31.700 0.014 0.000 1.094 102 K N 1.476 121.898 120.400 0.037 0.000 2.270 102 K HA 0.243 4.565 4.320 0.003 0.000 0.276 102 K C -1.901 174.699 176.600 0.001 0.000 1.023 102 K CA -1.868 54.442 56.287 0.038 0.000 0.955 102 K CB -0.327 32.248 32.500 0.125 0.000 0.975 102 K HN 0.408 nan 8.250 nan 0.000 0.471 103 P HA -0.022 nan 4.420 nan 0.000 0.266 103 P C -0.256 177.058 177.300 0.024 0.000 1.419 103 P CA -0.035 63.068 63.100 0.004 0.000 1.112 103 P CB -0.417 31.311 31.700 0.047 0.000 1.438 104 N N 3.066 121.782 118.700 0.027 0.000 2.355 104 N HA -0.026 4.716 4.740 0.003 0.000 0.282 104 N C 0.859 176.371 175.510 0.003 0.000 1.374 104 N CA -0.373 52.690 53.050 0.020 0.000 0.929 104 N CB 0.384 38.880 38.487 0.016 0.000 1.278 104 N HN 0.171 nan 8.380 nan 0.000 0.491 105 V N 1.529 121.433 119.914 -0.016 0.000 3.164 105 V HA 0.533 4.655 4.120 0.003 0.000 0.388 105 V C 0.785 176.834 176.094 -0.075 0.000 1.279 105 V CA -0.111 62.151 62.300 -0.063 0.000 1.426 105 V CB -0.457 31.273 31.823 -0.154 0.000 1.330 105 V HN 0.556 nan 8.190 nan 0.000 0.511 106 G N -1.428 107.340 108.800 -0.054 0.000 2.673 106 G HA2 0.629 4.591 3.960 0.003 0.000 0.292 106 G HA3 0.629 4.591 3.960 0.003 0.000 0.292 106 G C -0.449 174.427 174.900 -0.039 0.000 1.450 106 G CA -0.010 45.053 45.100 -0.061 0.000 0.837 106 G HN 0.342 nan 8.290 nan 0.000 0.505 107 I N -0.781 119.766 120.570 -0.038 0.000 4.890 107 I HA -0.398 3.774 4.170 0.003 0.000 0.038 107 I C 2.468 178.571 176.117 -0.023 0.000 0.635 107 I CA 1.898 63.182 61.300 -0.026 0.000 0.299 107 I CB -1.484 36.505 38.000 -0.018 0.000 0.370 107 I HN 0.712 nan 8.210 nan 0.000 0.150 108 S N 0.427 116.117 115.700 -0.017 0.000 2.359 108 S HA -0.104 4.368 4.470 0.003 0.000 0.223 108 S C 1.242 175.830 174.600 -0.019 0.000 1.039 108 S CA 2.183 60.374 58.200 -0.015 0.000 1.042 108 S CB -0.227 62.968 63.200 -0.008 0.000 0.915 108 S HN 0.748 nan 8.310 nan 0.000 0.439 109 A N -0.331 122.475 122.820 -0.022 0.000 2.713 109 A HA 0.484 4.806 4.320 0.003 0.000 0.296 109 A C 1.152 178.711 177.584 -0.041 0.000 1.255 109 A CA -0.169 51.850 52.037 -0.029 0.000 0.955 109 A CB -0.020 18.967 19.000 -0.021 0.000 1.149 109 A HN 0.632 nan 8.150 nan 0.000 0.538 110 E N -0.144 120.031 120.200 -0.041 0.000 2.306 110 E HA 0.039 4.391 4.350 0.003 0.000 0.201 110 E C 1.804 178.378 176.600 -0.044 0.000 0.874 110 E CA 0.353 56.724 56.400 -0.049 0.000 0.972 110 E CB 0.093 29.762 29.700 -0.050 0.000 0.957 110 E HN 0.495 nan 8.360 nan 0.000 0.492 111 K N 0.777 121.155 120.400 -0.037 0.000 2.002 111 K HA -0.123 4.199 4.320 0.003 0.000 0.209 111 K C 1.733 178.312 176.600 -0.036 0.000 1.048 111 K CA 1.252 57.519 56.287 -0.033 0.000 0.930 111 K CB -0.109 32.375 32.500 -0.027 0.000 0.714 111 K HN 0.137 nan 8.250 nan 0.000 0.438 112 I N 1.426 121.974 120.570 -0.037 0.000 3.686 112 I HA -0.005 4.167 4.170 0.003 0.000 0.308 112 I C 1.668 177.754 176.117 -0.052 0.000 1.254 112 I CA 0.395 61.670 61.300 -0.040 0.000 1.175 112 I CB -0.285 37.694 38.000 -0.036 0.000 1.009 112 I HN 0.177 nan 8.210 nan 0.000 0.459 113 R N -0.610 119.857 120.500 -0.056 0.000 2.243 113 R HA 0.194 4.536 4.340 0.003 0.000 0.193 113 R C 1.097 177.356 176.300 -0.069 0.000 0.933 113 R CA 0.171 56.228 56.100 -0.072 0.000 1.105 113 R CB 0.138 30.392 30.300 -0.076 0.000 1.169 113 R HN 0.347 nan 8.270 nan 0.000 0.599 114 Q N 0.790 120.556 119.800 -0.056 0.000 2.225 114 Q HA 0.134 4.475 4.340 0.003 0.000 0.222 114 Q C 0.926 176.901 176.000 -0.042 0.000 0.887 114 Q CA -0.108 55.666 55.803 -0.049 0.000 0.958 114 Q CB 0.909 29.622 28.738 -0.042 0.000 1.058 114 Q HN 0.319 nan 8.270 nan 0.000 0.459 115 I N -0.434 120.109 120.570 -0.045 0.000 4.187 115 I HA 0.149 4.321 4.170 0.003 0.000 0.326 115 I C 0.197 176.289 176.117 -0.042 0.000 1.302 115 I CA 0.659 61.936 61.300 -0.039 0.000 1.196 115 I CB 0.640 38.618 38.000 -0.036 0.000 1.095 115 I HN 0.156 nan 8.210 nan 0.000 0.411 116 E N 0.568 120.737 120.200 -0.052 0.000 2.586 116 E HA 0.580 4.932 4.350 0.003 0.000 0.232 116 E C -0.307 176.257 176.600 -0.060 0.000 0.854 116 E CA -0.807 55.560 56.400 -0.056 0.000 0.938 116 E CB 0.832 30.492 29.700 -0.066 0.000 1.518 116 E HN 0.106 nan 8.360 nan 0.000 0.400 117 A N 1.184 123.965 122.820 -0.066 0.000 2.650 117 A HA 0.209 4.531 4.320 0.003 0.000 0.320 117 A C 0.548 178.077 177.584 -0.092 0.000 1.466 117 A CA -0.156 51.841 52.037 -0.068 0.000 1.099 117 A CB -0.853 18.111 19.000 -0.060 0.000 1.136 117 A HN 0.486 nan 8.150 nan 0.000 0.532 118 I N 1.737 122.251 120.570 -0.092 0.000 2.224 118 I HA -0.231 3.941 4.170 0.003 0.000 0.223 118 I C 1.502 177.527 176.117 -0.154 0.000 0.979 118 I CA 2.023 63.249 61.300 -0.123 0.000 1.295 118 I CB -0.659 37.287 38.000 -0.089 0.000 1.002 118 I HN 0.496 nan 8.210 nan 0.000 0.381 119 T N 0.733 115.222 114.554 -0.108 0.000 2.912 119 T HA 0.406 4.757 4.350 0.003 0.000 0.288 119 T C 0.631 175.290 174.700 -0.068 0.000 1.030 119 T CA -0.790 61.248 62.100 -0.103 0.000 1.020 119 T CB 2.636 71.470 68.868 -0.057 0.000 1.056 119 T HN 0.056 nan 8.240 nan 0.000 0.480 120 K N 0.656 121.017 120.400 -0.065 0.000 2.410 120 K HA 0.197 4.519 4.320 0.003 0.000 0.204 120 K C 0.844 177.427 176.600 -0.027 0.000 1.268 120 K CA -0.138 56.123 56.287 -0.044 0.000 0.896 120 K CB -0.150 32.319 32.500 -0.051 0.000 1.401 120 K HN 0.278 nan 8.250 nan 0.000 0.479 121 R N 3.710 124.194 120.500 -0.027 0.000 2.561 121 R HA -0.082 4.260 4.340 0.003 0.000 0.347 121 R C -0.386 175.917 176.300 0.005 0.000 0.916 121 R CA 0.213 56.308 56.100 -0.008 0.000 1.063 121 R CB -0.707 29.591 30.300 -0.003 0.000 0.916 121 R HN 0.006 nan 8.270 nan 0.000 0.410 122 E N 3.633 123.837 120.200 0.006 0.000 3.306 122 E HA -0.121 4.231 4.350 0.003 0.000 0.230 122 E C 0.154 176.768 176.600 0.024 0.000 0.992 122 E CA 1.076 57.483 56.400 0.012 0.000 0.938 122 E CB -0.160 29.547 29.700 0.011 0.000 0.904 122 E HN 0.464 nan 8.360 nan 0.000 0.568 123 V N 0.654 120.586 119.914 0.031 0.000 3.245 123 V HA 0.175 4.297 4.120 0.003 0.000 0.246 123 V C 1.199 177.321 176.094 0.046 0.000 1.487 123 V CA 0.506 62.834 62.300 0.046 0.000 1.154 123 V CB -0.447 31.415 31.823 0.066 0.000 0.971 123 V HN 0.668 nan 8.190 nan 0.000 0.443 124 D N 1.832 122.255 120.400 0.038 0.000 3.750 124 D HA -0.291 4.351 4.640 0.003 0.000 0.149 124 D C 0.363 176.691 176.300 0.048 0.000 0.867 124 D CA 2.275 56.297 54.000 0.035 0.000 1.010 124 D CB -1.393 39.423 40.800 0.028 0.000 0.462 124 D HN 1.448 nan 8.370 nan 0.000 0.436 125 S N -0.817 114.910 115.700 0.044 0.000 3.066 125 S HA -0.165 4.307 4.470 0.003 0.000 0.845 125 S C -0.391 174.241 174.600 0.054 0.000 0.957 125 S CA 0.917 59.147 58.200 0.051 0.000 1.344 125 S CB -0.658 62.579 63.200 0.063 0.000 0.987 125 S HN 0.606 nan 8.310 nan 0.000 0.359 126 K N 2.541 122.969 120.400 0.047 0.000 2.572 126 K HA -0.113 4.209 4.320 0.003 0.000 0.273 126 K C -2.315 174.321 176.600 0.060 0.000 0.990 126 K CA -0.144 56.172 56.287 0.047 0.000 1.097 126 K CB -0.302 32.224 32.500 0.044 0.000 0.819 126 K HN 0.306 nan 8.250 nan 0.000 0.482 127 P HA -0.105 nan 4.420 nan 0.000 0.253 127 P C 0.086 177.437 177.300 0.086 0.000 1.170 127 P CA 0.420 63.557 63.100 0.062 0.000 0.806 127 P CB 0.007 31.733 31.700 0.044 0.000 0.775 128 L N 1.163 122.457 121.223 0.117 0.000 2.873 128 L HA 0.171 4.512 4.340 0.003 0.000 0.252 128 L C 1.518 178.498 176.870 0.184 0.000 1.266 128 L CA 0.027 54.961 54.840 0.157 0.000 1.111 128 L CB -0.492 41.689 42.059 0.204 0.000 1.440 128 L HN 0.144 nan 8.230 nan 0.000 0.427 129 Q N 0.704 120.579 119.800 0.125 0.000 2.439 129 Q HA -0.151 4.190 4.340 0.003 0.000 0.211 129 Q C 1.618 177.717 176.000 0.164 0.000 0.978 129 Q CA 1.491 57.356 55.803 0.104 0.000 0.897 129 Q CB 0.134 28.901 28.738 0.050 0.000 0.956 129 Q HN 0.655 nan 8.270 nan 0.000 0.483 130 E N -0.894 119.415 120.200 0.181 0.000 2.175 130 E HA 0.039 4.391 4.350 0.003 0.000 0.195 130 E C 1.708 178.429 176.600 0.202 0.000 0.934 130 E CA 0.382 56.908 56.400 0.209 0.000 0.870 130 E CB -0.082 29.700 29.700 0.137 0.000 0.838 130 E HN 0.320 nan 8.360 nan 0.000 0.474 131 I N 0.614 121.284 120.570 0.168 0.000 2.493 131 I HA -0.177 3.995 4.170 0.003 0.000 0.254 131 I C 1.866 178.066 176.117 0.138 0.000 1.160 131 I CA 0.875 62.255 61.300 0.133 0.000 1.445 131 I CB -0.250 37.820 38.000 0.116 0.000 1.086 131 I HN -0.032 nan 8.210 nan 0.000 0.433 132 F N -0.942 119.062 119.950 0.091 0.000 2.789 132 F HA 0.026 4.555 4.527 0.003 0.000 0.300 132 F C 2.367 178.255 175.800 0.146 0.000 1.132 132 F CA 0.724 58.757 58.000 0.054 0.000 1.404 132 F CB -0.336 38.640 39.000 -0.041 0.000 1.114 132 F HN 0.183 nan 8.300 nan 0.000 0.584 133 H N -1.240 117.969 119.070 0.232 0.000 2.465 133 H HA 0.051 4.609 4.556 0.003 0.000 0.289 133 H C 1.921 177.330 175.328 0.136 0.000 1.022 133 H CA 0.140 56.287 56.048 0.165 0.000 1.340 133 H CB 0.287 30.114 29.762 0.110 0.000 1.437 133 H HN -0.156 nan 8.280 nan 0.000 0.539 134 R N 0.186 120.782 120.500 0.160 0.000 2.293 134 R HA -0.145 4.197 4.340 0.003 0.000 0.219 134 R C 1.259 177.598 176.300 0.065 0.000 1.091 134 R CA 0.466 56.585 56.100 0.031 0.000 1.004 134 R CB -0.690 29.614 30.300 0.006 0.000 0.865 134 R HN 0.498 nan 8.270 nan 0.000 0.469 135 Y N 1.130 121.447 120.300 0.028 0.000 2.457 135 Y HA -0.046 4.506 4.550 0.003 0.000 0.292 135 Y C 1.664 177.584 175.900 0.033 0.000 1.125 135 Y CA 1.052 59.147 58.100 -0.008 0.000 1.254 135 Y CB 0.358 38.776 38.460 -0.070 0.000 1.012 135 Y HN -0.214 nan 8.280 nan 0.000 0.555 136 K N -0.401 120.176 120.400 0.295 0.000 2.356 136 K HA 0.004 4.326 4.320 0.003 0.000 0.195 136 K C 1.711 178.382 176.600 0.119 0.000 1.037 136 K CA 0.449 56.870 56.287 0.223 0.000 1.014 136 K CB 0.421 33.087 32.500 0.277 0.000 0.815 136 K HN 0.146 nan 8.250 nan 0.000 0.507 137 K N 0.337 120.773 120.400 0.059 0.000 2.121 137 K HA 0.073 4.395 4.320 0.003 0.000 0.203 137 K C 0.162 176.749 176.600 -0.022 0.000 1.041 137 K CA 0.998 57.280 56.287 -0.008 0.000 0.969 137 K CB 0.507 32.965 32.500 -0.071 0.000 0.799 137 K HN 0.080 nan 8.250 nan 0.000 0.456 138 G N 1.134 109.906 108.800 -0.046 0.000 2.020 138 G HA2 0.333 4.295 3.960 0.003 0.000 0.304 138 G HA3 0.333 4.295 3.960 0.003 0.000 0.304 138 G C -1.412 173.404 174.900 -0.141 0.000 1.500 138 G CA -0.647 44.406 45.100 -0.079 0.000 1.120 138 G HN 0.007 nan 8.290 nan 0.000 0.555 139 E N 0.675 120.743 120.200 -0.219 0.000 2.440 139 E HA 0.727 5.079 4.350 0.003 0.000 0.263 139 E C 0.372 176.817 176.600 -0.259 0.000 0.938 139 E CA -0.658 55.544 56.400 -0.331 0.000 0.831 139 E CB 2.733 31.982 29.700 -0.752 0.000 1.456 139 E HN 0.638 nan 8.360 nan 0.000 0.427 140 I N -2.739 117.679 120.570 -0.253 0.000 4.020 140 I HA 0.414 4.586 4.170 0.003 0.000 0.256 140 I C 0.709 176.743 176.117 -0.138 0.000 1.058 140 I CA -0.691 60.511 61.300 -0.164 0.000 1.397 140 I CB 0.596 38.521 38.000 -0.125 0.000 1.298 140 I HN 0.370 nan 8.210 nan 0.000 0.416 141 D N 0.839 121.181 120.400 -0.097 0.000 2.468 141 D HA 0.009 4.651 4.640 0.003 0.000 0.243 141 D C 1.727 177.979 176.300 -0.080 0.000 0.994 141 D CA 1.101 55.061 54.000 -0.067 0.000 0.932 141 D CB -0.558 40.212 40.800 -0.050 0.000 1.078 141 D HN 0.717 nan 8.370 nan 0.000 0.473 142 G N 1.565 110.308 108.800 -0.095 0.000 3.234 142 G HA2 -0.035 3.927 3.960 0.003 0.000 0.221 142 G HA3 -0.035 3.927 3.960 0.003 0.000 0.221 142 G C 0.443 175.239 174.900 -0.175 0.000 1.229 142 G CA 0.361 45.393 45.100 -0.113 0.000 0.909 142 G HN 0.364 nan 8.290 nan 0.000 0.510 143 D N -0.645 119.627 120.400 -0.213 0.000 2.339 143 D HA -0.029 4.613 4.640 0.003 0.000 0.217 143 D C 1.249 177.108 176.300 -0.736 0.000 1.050 143 D CA -0.015 53.788 54.000 -0.329 0.000 0.856 143 D CB 0.124 40.785 40.800 -0.232 0.000 0.922 143 D HN 0.233 nan 8.370 nan 0.000 0.518 144 D N -0.111 119.959 120.400 -0.550 0.000 2.317 144 D HA -0.065 4.576 4.640 0.003 0.000 0.211 144 D C 0.946 176.909 176.300 -0.563 0.000 0.966 144 D CA 0.475 54.073 54.000 -0.671 0.000 0.876 144 D CB 0.130 40.877 40.800 -0.087 0.000 0.927 144 D HN 0.044 nan 8.370 nan 0.000 0.519 145 L N 0.324 121.309 121.223 -0.397 0.000 2.851 145 L HA 0.260 4.602 4.340 0.003 0.000 0.237 145 L C 1.278 177.990 176.870 -0.263 0.000 1.257 145 L CA 0.283 54.976 54.840 -0.245 0.000 1.061 145 L CB -0.420 41.548 42.059 -0.151 0.000 1.372 145 L HN 0.063 nan 8.230 nan 0.000 0.493 146 S N -0.208 115.235 115.700 -0.428 0.000 2.930 146 S HA 0.027 4.499 4.470 0.003 0.000 0.253 146 S C 0.822 175.311 174.600 -0.185 0.000 1.083 146 S CA -0.135 57.891 58.200 -0.289 0.000 0.836 146 S CB 0.185 63.212 63.200 -0.289 0.000 0.814 146 S HN 0.384 nan 8.310 nan 0.000 0.467 147 Y N 2.052 122.322 120.300 -0.049 0.000 2.883 147 Y HA 0.738 5.289 4.550 0.003 0.000 0.385 147 Y C 0.486 176.379 175.900 -0.012 0.000 1.067 147 Y CA -0.893 57.181 58.100 -0.045 0.000 1.682 147 Y CB 0.061 38.455 38.460 -0.110 0.000 1.606 147 Y HN 0.209 nan 8.280 nan 0.000 0.508 148 L N -0.021 121.266 121.223 0.106 0.000 1.383 148 L HA 0.116 4.458 4.340 0.003 0.000 0.087 148 L C 1.634 178.530 176.870 0.044 0.000 1.492 148 L CA 0.216 55.119 54.840 0.105 0.000 1.115 148 L CB -0.778 41.349 42.059 0.112 0.000 2.265 148 L HN 0.406 nan 8.230 nan 0.000 0.448 149 I N 1.779 122.349 120.570 -0.001 0.000 2.335 149 I HA -0.120 4.052 4.170 0.003 0.000 0.251 149 I C 0.929 177.044 176.117 -0.003 0.000 1.129 149 I CA 1.619 62.915 61.300 -0.008 0.000 1.402 149 I CB 0.170 38.150 38.000 -0.034 0.000 1.069 149 I HN 0.376 nan 8.210 nan 0.000 0.424 150 A N 0.002 122.819 122.820 -0.006 0.000 3.248 150 A HA 0.432 4.754 4.320 0.003 0.000 0.315 150 A C 0.199 177.798 177.584 0.026 0.000 0.974 150 A CA -0.249 51.790 52.037 0.003 0.000 0.939 150 A CB 0.267 19.258 19.000 -0.016 0.000 1.061 150 A HN 0.500 nan 8.150 nan 0.000 0.481 151 E N -0.560 119.667 120.200 0.045 0.000 2.967 151 E HA -0.000 4.352 4.350 0.003 0.000 0.287 151 E C 0.077 176.718 176.600 0.068 0.000 1.132 151 E CA 1.136 57.577 56.400 0.067 0.000 2.067 151 E CB 0.054 29.816 29.700 0.104 0.000 2.121 151 E HN 0.637 nan 8.360 nan 0.000 1.046 152 V N 1.675 121.636 119.914 0.079 0.000 2.894 152 V HA 0.565 4.687 4.120 0.003 0.000 0.373 152 V C 0.026 176.156 176.094 0.060 0.000 1.286 152 V CA -0.614 61.731 62.300 0.074 0.000 1.331 152 V CB -0.851 31.029 31.823 0.095 0.000 1.415 152 V HN 0.359 nan 8.190 nan 0.000 0.585 153 L N -0.535 120.716 121.223 0.046 0.000 5.766 153 L HA -0.156 4.186 4.340 0.003 0.000 0.272 153 L C 0.117 177.009 176.870 0.038 0.000 1.146 153 L CA 1.634 56.496 54.840 0.036 0.000 1.320 153 L CB -1.397 40.681 42.059 0.032 0.000 2.115 153 L HN 0.834 nan 8.230 nan 0.000 0.874 154 D N -2.040 118.378 120.400 0.030 0.000 6.041 154 D HA 0.032 4.674 4.640 0.003 0.000 0.239 154 D C -0.126 176.187 176.300 0.023 0.000 1.667 154 D CA 0.982 55.000 54.000 0.030 0.000 1.478 154 D CB -0.599 40.226 40.800 0.042 0.000 0.683 154 D HN 1.136 nan 8.370 nan 0.000 0.375 155 V N 0.379 120.301 119.914 0.014 0.000 3.332 155 V HA 0.197 4.319 4.120 0.003 0.000 0.305 155 V C 1.892 177.988 176.094 0.002 0.000 1.114 155 V CA 0.411 62.714 62.300 0.005 0.000 1.194 155 V CB 0.679 32.503 31.823 0.002 0.000 1.027 155 V HN 0.841 nan 8.190 nan 0.000 0.492 156 D N 1.921 122.313 120.400 -0.012 0.000 3.509 156 D HA -0.359 4.283 4.640 0.003 0.000 0.540 156 D C 0.362 176.656 176.300 -0.010 0.000 0.574 156 D CA 2.531 56.518 54.000 -0.023 0.000 1.198 156 D CB -0.892 39.896 40.800 -0.021 0.000 0.254 156 D HN 0.844 nan 8.370 nan 0.000 0.216 157 D N 0.503 120.904 120.400 0.003 0.000 2.891 157 D HA 0.265 4.907 4.640 0.003 0.000 0.312 157 D C 1.390 177.710 176.300 0.034 0.000 1.354 157 D CA -0.131 53.884 54.000 0.025 0.000 0.838 157 D CB -0.095 40.720 40.800 0.025 0.000 1.117 157 D HN 0.623 nan 8.370 nan 0.000 0.473 158 I N -1.814 118.774 120.570 0.030 0.000 2.676 158 I HA -0.055 4.117 4.170 0.003 0.000 0.259 158 I C 1.335 177.477 176.117 0.041 0.000 1.194 158 I CA 1.024 62.343 61.300 0.031 0.000 1.473 158 I CB -0.070 37.945 38.000 0.024 0.000 1.096 158 I HN -0.097 nan 8.210 nan 0.000 0.443 159 T N -3.782 110.805 114.554 0.054 0.000 3.186 159 T HA 0.473 4.825 4.350 0.003 0.000 0.292 159 T C 1.556 176.313 174.700 0.094 0.000 0.915 159 T CA 0.275 62.415 62.100 0.067 0.000 0.902 159 T CB 0.066 68.972 68.868 0.063 0.000 1.192 159 T HN 0.237 nan 8.240 nan 0.000 0.563 160 A N 2.245 125.125 122.820 0.100 0.000 1.902 160 A HA 0.103 4.425 4.320 0.003 0.000 0.217 160 A C 2.469 180.152 177.584 0.166 0.000 1.181 160 A CA 2.098 54.221 52.037 0.144 0.000 0.623 160 A CB -1.087 17.987 19.000 0.123 0.000 0.818 160 A HN 0.940 nan 8.150 nan 0.000 0.443 161 V N -0.494 119.499 119.914 0.131 0.000 2.283 161 V HA -0.236 3.886 4.120 0.003 0.000 0.243 161 V C 2.250 178.424 176.094 0.133 0.000 1.039 161 V CA 2.108 64.491 62.300 0.139 0.000 1.016 161 V CB -1.122 30.763 31.823 0.103 0.000 0.650 161 V HN 0.708 nan 8.190 nan 0.000 0.449 162 K N 0.973 121.435 120.400 0.103 0.000 2.148 162 K HA -0.043 4.279 4.320 0.003 0.000 0.204 162 K C 2.299 178.958 176.600 0.100 0.000 1.050 162 K CA 1.988 58.327 56.287 0.087 0.000 0.942 162 K CB -0.675 31.863 32.500 0.063 0.000 0.724 162 K HN 0.533 nan 8.250 nan 0.000 0.446 163 I N 1.408 122.053 120.570 0.125 0.000 2.700 163 I HA -0.182 3.990 4.170 0.003 0.000 0.261 163 I C 1.560 177.824 176.117 0.244 0.000 1.219 163 I CA 0.813 62.212 61.300 0.164 0.000 1.463 163 I CB 0.146 38.254 38.000 0.180 0.000 1.092 163 I HN 0.186 nan 8.210 nan 0.000 0.452 164 L N -0.499 120.834 121.223 0.183 0.000 2.408 164 L HA 0.025 4.367 4.340 0.003 0.000 0.215 164 L C 1.631 178.514 176.870 0.022 0.000 1.081 164 L CA 0.330 55.233 54.840 0.105 0.000 0.840 164 L CB -0.371 41.822 42.059 0.222 0.000 1.002 164 L HN 0.109 nan 8.230 nan 0.000 0.468 165 D N 0.415 120.858 120.400 0.072 0.000 2.144 165 D HA -0.146 4.496 4.640 0.003 0.000 0.207 165 D C 1.853 178.152 176.300 -0.001 0.000 0.970 165 D CA 1.083 55.106 54.000 0.039 0.000 0.853 165 D CB 0.130 40.966 40.800 0.061 0.000 1.007 165 D HN 0.414 nan 8.370 nan 0.000 0.469 166 E N 0.334 120.536 120.200 0.003 0.000 2.478 166 E HA 0.017 4.369 4.350 0.003 0.000 0.194 166 E C 0.946 177.484 176.600 -0.103 0.000 1.045 166 E CA 0.440 56.817 56.400 -0.037 0.000 0.868 166 E CB 0.448 30.136 29.700 -0.019 0.000 0.885 166 E HN 0.118 nan 8.360 nan 0.000 0.505 167 V N -0.429 119.408 119.914 -0.128 0.000 3.572 167 V HA 0.193 4.314 4.120 0.003 0.000 0.260 167 V C -0.320 175.281 176.094 -0.821 0.000 1.324 167 V CA 0.076 62.130 62.300 -0.410 0.000 1.068 167 V CB 0.017 31.618 31.823 -0.369 0.000 0.837 167 V HN 0.139 nan 8.190 nan 0.000 0.450 168 F N 0.678 120.448 119.950 -0.300 0.000 2.676 168 F HA 0.480 5.009 4.527 0.003 0.000 0.371 168 F C -2.299 173.252 175.800 -0.414 0.000 1.141 168 F CA -1.926 55.808 58.000 -0.443 0.000 1.133 168 F CB 1.320 39.849 39.000 -0.786 0.000 1.376 168 F HN -0.048 nan 8.300 nan 0.000 0.491 169 P HA -0.083 nan 4.420 nan 0.000 0.242 169 P C 1.471 178.771 177.300 -0.000 0.000 1.197 169 P CA 0.579 63.644 63.100 -0.060 0.000 0.765 169 P CB 0.342 32.006 31.700 -0.059 0.000 0.936 170 E N 0.037 120.239 120.200 0.003 0.000 2.153 170 E HA -0.180 4.172 4.350 0.003 0.000 0.194 170 E C 1.496 178.266 176.600 0.284 0.000 0.988 170 E CA 1.409 57.879 56.400 0.117 0.000 0.811 170 E CB -1.166 28.617 29.700 0.139 0.000 0.746 170 E HN 0.298 nan 8.360 nan 0.000 0.466 171 F N 0.311 120.283 119.950 0.036 0.000 2.269 171 F HA -0.085 4.444 4.527 0.003 0.000 0.301 171 F C 1.443 177.257 175.800 0.023 0.000 1.082 171 F CA 0.275 58.287 58.000 0.020 0.000 1.360 171 F CB 0.079 39.096 39.000 0.028 0.000 1.041 171 F HN -0.058 nan 8.300 nan 0.000 0.512 172 K N 0.885 121.412 120.400 0.211 0.000 2.627 172 K HA 0.011 4.333 4.320 0.003 0.000 0.212 172 K C 0.328 176.978 176.600 0.084 0.000 1.041 172 K CA 0.405 56.765 56.287 0.121 0.000 1.205 172 K CB 0.125 32.677 32.500 0.086 0.000 0.936 172 K HN 0.205 nan 8.250 nan 0.000 0.489 173 E N 0.242 120.497 120.200 0.091 0.000 2.759 173 E HA 0.173 4.525 4.350 0.003 0.000 0.220 173 E C -0.571 176.060 176.600 0.050 0.000 0.974 173 E CA -0.021 56.415 56.400 0.060 0.000 1.148 173 E CB 0.276 30.009 29.700 0.056 0.000 1.059 173 E HN 0.101 nan 8.360 nan 0.000 0.493 174 L N 1.431 122.685 121.223 0.053 0.000 2.350 174 L HA 0.476 4.817 4.340 0.003 0.000 0.275 174 L C 0.003 176.887 176.870 0.023 0.000 1.099 174 L CA -0.215 54.644 54.840 0.032 0.000 0.808 174 L CB 1.081 43.151 42.059 0.019 0.000 1.149 174 L HN -0.084 nan 8.230 nan 0.000 0.442 175 K N 3.444 123.853 120.400 0.015 0.000 2.513 175 K HA 0.403 4.724 4.320 0.003 0.000 0.251 175 K C -2.613 173.991 176.600 0.007 0.000 0.939 175 K CA -1.800 54.494 56.287 0.011 0.000 0.793 175 K CB 2.134 34.639 32.500 0.009 0.000 1.241 175 K HN 0.298 nan 8.250 nan 0.000 0.431 176 P HA 0.040 nan 4.420 nan 0.000 0.265 176 P C -0.594 176.706 177.300 0.000 0.000 1.187 176 P CA 0.245 63.348 63.100 0.004 0.000 0.766 176 P CB 0.619 32.323 31.700 0.007 0.000 0.820 177 I N 1.593 122.163 120.570 -0.001 0.000 2.362 177 I HA 0.131 4.303 4.170 0.003 0.000 0.289 177 I C 1.025 177.139 176.117 -0.005 0.000 0.994 177 I CA -0.596 60.700 61.300 -0.006 0.000 1.158 177 I CB 1.410 39.408 38.000 -0.004 0.000 1.315 177 I HN 0.274 nan 8.210 nan 0.000 0.451 178 S N 3.787 119.476 115.700 -0.018 0.000 2.611 178 S HA 0.341 4.813 4.470 0.003 0.000 0.252 178 S C 0.319 174.917 174.600 -0.003 0.000 1.369 178 S CA -0.424 57.765 58.200 -0.019 0.000 0.975 178 S CB 0.724 63.872 63.200 -0.086 0.000 0.937 178 S HN 0.866 nan 8.310 nan 0.000 0.584 179 S N -1.144 114.573 115.700 0.028 0.000 2.757 179 S HA 0.437 4.909 4.470 0.003 0.000 0.285 179 S C 0.250 174.930 174.600 0.134 0.000 1.196 179 S CA -0.140 58.093 58.200 0.054 0.000 0.856 179 S CB 0.740 63.974 63.200 0.057 0.000 1.212 179 S HN 0.718 nan 8.310 nan 0.000 0.516 180 T N -0.541 114.088 114.554 0.125 0.000 3.107 180 T HA 0.371 4.723 4.350 0.003 0.000 0.249 180 T C 0.505 175.310 174.700 0.176 0.000 1.096 180 T CA -0.139 62.068 62.100 0.178 0.000 1.012 180 T CB -0.618 68.302 68.868 0.086 0.000 0.977 180 T HN 0.470 nan 8.240 nan 0.000 0.527 181 L N 2.967 124.270 121.223 0.134 0.000 2.350 181 L HA 0.537 4.879 4.340 0.003 0.000 0.275 181 L C 0.620 177.465 176.870 -0.042 0.000 1.099 181 L CA -0.514 54.350 54.840 0.041 0.000 0.808 181 L CB 1.287 43.356 42.059 0.017 0.000 1.149 181 L HN 0.375 nan 8.230 nan 0.000 0.442 182 T N 0.227 114.697 114.554 -0.141 0.000 2.804 182 T HA 0.624 4.976 4.350 0.003 0.000 0.290 182 T C -0.648 173.936 174.700 -0.193 0.000 1.099 182 T CA -0.919 61.028 62.100 -0.256 0.000 1.011 182 T CB 1.529 70.133 68.868 -0.440 0.000 1.291 182 T HN 0.306 nan 8.240 nan 0.000 0.523 183 L N 2.160 123.263 121.223 -0.201 0.000 2.294 183 L HA 0.490 4.832 4.340 0.003 0.000 0.283 183 L C 0.746 177.585 176.870 -0.052 0.000 1.015 183 L CA -1.211 53.498 54.840 -0.218 0.000 0.831 183 L CB 1.255 43.009 42.059 -0.508 0.000 1.217 183 L HN 0.791 nan 8.230 nan 0.000 0.420 184 R N 0.988 121.475 120.500 -0.021 0.000 2.478 184 R HA -0.097 4.244 4.340 0.003 0.000 0.281 184 R C 0.882 177.262 176.300 0.135 0.000 0.939 184 R CA 0.636 56.769 56.100 0.055 0.000 1.120 184 R CB -0.032 30.285 30.300 0.028 0.000 0.885 184 R HN 0.749 nan 8.270 nan 0.000 0.415 185 S N 1.578 117.374 115.700 0.160 0.000 2.501 185 S HA -0.039 4.433 4.470 0.003 0.000 0.220 185 S C 0.276 175.069 174.600 0.322 0.000 0.997 185 S CA 0.400 58.712 58.200 0.187 0.000 0.919 185 S CB -0.588 62.629 63.200 0.028 0.000 0.778 185 S HN 0.971 nan 8.310 nan 0.000 0.523 186 H N -3.565 115.604 119.070 0.165 0.000 3.068 186 H HA 0.467 5.025 4.556 0.003 0.000 0.342 186 H C 0.386 175.780 175.328 0.111 0.000 1.284 186 H CA -1.086 55.086 56.048 0.208 0.000 1.181 186 H CB 0.569 30.509 29.762 0.296 0.000 1.898 186 H HN -0.078 nan 8.280 nan 0.000 0.540 187 M N 1.689 121.358 119.600 0.114 0.000 2.255 187 M HA -0.145 4.337 4.480 0.003 0.000 0.259 187 M C 1.582 177.789 176.300 -0.155 0.000 1.071 187 M CA 2.248 57.493 55.300 -0.091 0.000 1.074 187 M CB -0.713 31.911 32.600 0.040 0.000 1.384 187 M HN 0.842 nan 8.290 nan 0.000 0.415 188 T N -0.393 114.073 114.554 -0.147 0.000 2.699 188 T HA -0.171 4.181 4.350 0.003 0.000 0.268 188 T C 1.695 176.312 174.700 -0.138 0.000 1.036 188 T CA 2.074 64.109 62.100 -0.109 0.000 1.147 188 T CB -0.588 67.960 68.868 -0.533 0.000 0.862 188 T HN 0.483 nan 8.240 nan 0.000 0.446 189 T N 0.836 115.328 114.554 -0.104 0.000 2.737 189 T HA -0.096 4.256 4.350 0.003 0.000 0.269 189 T C 2.055 176.742 174.700 -0.022 0.000 1.040 189 T CA 1.447 63.608 62.100 0.101 0.000 1.142 189 T CB -0.580 68.392 68.868 0.173 0.000 0.861 189 T HN 0.555 nan 8.240 nan 0.000 0.456 190 G N -1.198 107.504 108.800 -0.164 0.000 2.683 190 G HA2 -0.014 3.948 3.960 0.003 0.000 0.213 190 G HA3 -0.014 3.948 3.960 0.003 0.000 0.213 190 G C 1.180 175.904 174.900 -0.293 0.000 1.142 190 G CA -0.282 44.656 45.100 -0.271 0.000 0.793 190 G HN 0.532 nan 8.290 nan 0.000 0.534 191 W N 0.302 121.451 121.300 -0.250 0.000 2.381 191 W HA 0.070 4.732 4.660 0.003 0.000 0.301 191 W C 2.127 178.392 176.519 -0.423 0.000 1.205 191 W CA 0.064 57.221 57.345 -0.314 0.000 1.285 191 W CB -0.252 29.013 29.460 -0.325 0.000 1.133 191 W HN 0.165 nan 8.180 nan 0.000 0.521 192 F N -0.025 119.793 119.950 -0.221 0.000 2.126 192 F HA -0.245 4.284 4.527 0.003 0.000 0.299 192 F C 2.181 177.628 175.800 -0.588 0.000 1.096 192 F CA 1.342 58.969 58.000 -0.621 0.000 1.255 192 F CB -0.911 37.354 39.000 -1.224 0.000 0.997 192 F HN -0.202 nan 8.300 nan 0.000 0.479 193 I N -0.613 119.807 120.570 -0.249 0.000 2.142 193 I HA -0.311 3.861 4.170 0.003 0.000 0.240 193 I C 2.386 178.582 176.117 0.131 0.000 1.078 193 I CA 1.701 62.992 61.300 -0.015 0.000 1.343 193 I CB -0.829 37.114 38.000 -0.095 0.000 1.046 193 I HN 0.097 nan 8.210 nan 0.000 0.405 194 T N 1.258 115.820 114.554 0.013 0.000 2.684 194 T HA -0.164 4.188 4.350 0.003 0.000 0.267 194 T C 1.928 176.715 174.700 0.145 0.000 1.036 194 T CA 1.401 63.523 62.100 0.038 0.000 1.148 194 T CB -0.345 68.519 68.868 -0.007 0.000 0.863 194 T HN 0.220 nan 8.240 nan 0.000 0.436 195 L N 1.406 122.713 121.223 0.140 0.000 2.141 195 L HA -0.099 4.243 4.340 0.003 0.000 0.209 195 L C 2.888 179.851 176.870 0.154 0.000 1.094 195 L CA 1.229 56.147 54.840 0.130 0.000 0.763 195 L CB -0.634 41.471 42.059 0.076 0.000 0.908 195 L HN 0.391 nan 8.230 nan 0.000 0.437 196 S N -0.758 115.049 115.700 0.177 0.000 2.374 196 S HA -0.279 4.192 4.470 0.003 0.000 0.227 196 S C 1.758 176.426 174.600 0.113 0.000 1.037 196 S CA 1.567 59.876 58.200 0.180 0.000 1.024 196 S CB -0.659 62.685 63.200 0.240 0.000 0.861 196 S HN 0.504 nan 8.310 nan 0.000 0.456 197 H N 1.348 120.470 119.070 0.088 0.000 2.546 197 H HA 0.314 4.872 4.556 0.003 0.000 0.277 197 H C 1.672 177.034 175.328 0.057 0.000 1.004 197 H CA 1.306 57.394 56.048 0.067 0.000 1.231 197 H CB -0.132 29.658 29.762 0.047 0.000 1.382 197 H HN 0.787 nan 8.280 nan 0.000 0.580 198 I N -5.480 115.189 120.570 0.166 0.000 4.887 198 I HA 0.429 4.601 4.170 0.003 0.000 0.349 198 I C 1.755 177.925 176.117 0.088 0.000 1.266 198 I CA 0.171 61.535 61.300 0.108 0.000 1.376 198 I CB 0.218 38.269 38.000 0.084 0.000 1.556 198 I HN -0.023 nan 8.210 nan 0.000 0.530 199 A N 2.511 125.396 122.820 0.107 0.000 2.148 199 A HA -0.273 4.049 4.320 0.003 0.000 0.222 199 A C 1.557 179.230 177.584 0.148 0.000 1.161 199 A CA 2.581 54.688 52.037 0.117 0.000 0.662 199 A CB -0.911 18.185 19.000 0.161 0.000 0.799 199 A HN 0.842 nan 8.150 nan 0.000 0.466 200 D N -3.160 117.324 120.400 0.140 0.000 2.514 200 D HA 0.097 4.739 4.640 0.003 0.000 0.225 200 D C 1.188 177.546 176.300 0.097 0.000 1.159 200 D CA 0.100 54.200 54.000 0.167 0.000 0.823 200 D CB -0.071 40.840 40.800 0.184 0.000 1.097 200 D HN 0.347 nan 8.370 nan 0.000 0.519 201 K N 0.075 120.516 120.400 0.068 0.000 2.361 201 K HA 0.292 4.614 4.320 0.003 0.000 0.194 201 K C 0.178 176.794 176.600 0.026 0.000 1.032 201 K CA 0.167 56.482 56.287 0.047 0.000 1.048 201 K CB 0.949 33.479 32.500 0.049 0.000 0.842 201 K HN 0.157 nan 8.250 nan 0.000 0.526 202 L N 1.556 122.787 121.223 0.013 0.000 2.330 202 L HA 0.405 4.747 4.340 0.003 0.000 0.271 202 L C -2.434 174.411 176.870 -0.041 0.000 1.013 202 L CA -2.573 52.260 54.840 -0.012 0.000 0.816 202 L CB 1.305 43.355 42.059 -0.015 0.000 1.287 202 L HN -0.237 nan 8.230 nan 0.000 0.435 203 P HA 0.146 nan 4.420 nan 0.000 0.268 203 P C -0.940 176.295 177.300 -0.108 0.000 1.205 203 P CA -0.330 62.729 63.100 -0.068 0.000 0.771 203 P CB 0.487 32.157 31.700 -0.051 0.000 0.858 204 L N 5.342 126.478 121.223 -0.144 0.000 2.379 204 L HA 0.481 4.823 4.340 0.003 0.000 0.269 204 L C -1.598 175.185 176.870 -0.145 0.000 1.084 204 L CA -1.641 53.086 54.840 -0.188 0.000 0.802 204 L CB -0.339 41.546 42.059 -0.291 0.000 1.175 204 L HN 0.392 nan 8.230 nan 0.000 0.448 205 P HA 0.298 nan 4.420 nan 0.000 0.276 205 P C -0.965 176.222 177.300 -0.188 0.000 1.244 205 P CA -0.289 62.702 63.100 -0.181 0.000 0.801 205 P CB 1.043 32.638 31.700 -0.174 0.000 1.006 206 I N 1.880 122.330 120.570 -0.200 0.000 2.339 206 I HA 0.274 4.446 4.170 0.003 0.000 0.290 206 I C 0.473 176.433 176.117 -0.262 0.000 0.994 206 I CA -0.565 60.623 61.300 -0.186 0.000 1.191 206 I CB 1.113 39.031 38.000 -0.137 0.000 1.343 206 I HN 0.161 nan 8.210 nan 0.000 0.458 207 K N 8.002 128.209 120.400 -0.323 0.000 2.507 207 K HA 0.653 4.975 4.320 0.003 0.000 0.253 207 K C -1.223 175.238 176.600 -0.232 0.000 0.969 207 K CA -0.443 55.500 56.287 -0.572 0.000 0.908 207 K CB 1.852 33.691 32.500 -1.102 0.000 1.127 207 K HN 0.474 nan 8.250 nan 0.000 0.437 208 L N 3.864 125.063 121.223 -0.039 0.000 2.354 208 L HA 0.676 5.018 4.340 0.003 0.000 0.269 208 L C -0.662 176.399 176.870 0.317 0.000 1.005 208 L CA -1.291 53.632 54.840 0.139 0.000 0.819 208 L CB 1.126 43.257 42.059 0.121 0.000 1.311 208 L HN 0.530 nan 8.230 nan 0.000 0.423 209 F N 0.259 120.332 119.950 0.206 0.000 2.626 209 F HA 0.843 5.372 4.527 0.003 0.000 0.311 209 F C -0.789 175.088 175.800 0.127 0.000 1.088 209 F CA -0.858 57.156 58.000 0.023 0.000 0.949 209 F CB 2.095 40.771 39.000 -0.540 0.000 1.322 209 F HN 0.350 nan 8.300 nan 0.000 0.461 210 S N 2.678 118.487 115.700 0.182 0.000 2.562 210 S HA 0.664 5.136 4.470 0.003 0.000 0.274 210 S C -1.629 173.075 174.600 0.174 0.000 1.160 210 S CA -0.608 57.582 58.200 -0.016 0.000 0.933 210 S CB 0.894 63.962 63.200 -0.220 0.000 1.100 210 S HN 0.730 nan 8.310 nan 0.000 0.468 211 I N 4.196 124.894 120.570 0.214 0.000 2.460 211 I HA 0.456 4.628 4.170 0.003 0.000 0.277 211 I C -0.473 175.786 176.117 0.236 0.000 1.057 211 I CA -0.362 61.102 61.300 0.273 0.000 1.179 211 I CB 0.986 39.193 38.000 0.345 0.000 1.329 211 I HN 0.506 nan 8.210 nan 0.000 0.478 212 D N 4.341 124.823 120.400 0.138 0.000 2.592 212 D HA 0.451 5.093 4.640 0.003 0.000 0.263 212 D C -0.267 175.898 176.300 -0.225 0.000 1.132 212 D CA -0.695 53.321 54.000 0.027 0.000 0.996 212 D CB 2.446 43.199 40.800 -0.078 0.000 1.442 212 D HN 0.215 nan 8.370 nan 0.000 0.486 213 R N -0.246 119.960 120.500 -0.489 0.000 2.679 213 R HA 0.519 4.861 4.340 0.003 0.000 0.269 213 R C -0.560 175.407 176.300 -0.555 0.000 1.076 213 R CA -0.121 55.488 56.100 -0.819 0.000 1.160 213 R CB 0.709 30.533 30.300 -0.793 0.000 1.054 213 R HN 0.346 nan 8.270 nan 0.000 0.507 214 C N 0.855 119.667 119.300 -0.813 0.000 3.291 214 C HA 0.611 5.073 4.460 0.003 0.000 0.316 214 C C -1.496 173.138 174.990 -0.594 0.000 1.391 214 C CA -0.834 57.879 59.018 -0.509 0.000 1.394 214 C CB 1.382 28.692 27.740 -0.717 0.000 1.744 214 C HN 0.635 nan 8.230 nan 0.000 0.461 215 F N 0.843 120.683 119.950 -0.183 0.000 2.588 215 F HA 0.871 5.400 4.527 0.003 0.000 0.314 215 F C 0.050 175.960 175.800 0.183 0.000 1.069 215 F CA -0.730 57.229 58.000 -0.067 0.000 0.931 215 F CB 1.540 40.382 39.000 -0.262 0.000 1.260 215 F HN 0.514 nan 8.300 nan 0.000 0.465 216 R N 1.204 122.012 120.500 0.514 0.000 2.736 216 R HA 0.451 4.793 4.340 0.003 0.000 0.250 216 R C -1.656 175.054 176.300 0.683 0.000 1.098 216 R CA -0.914 55.513 56.100 0.546 0.000 0.978 216 R CB 1.669 32.194 30.300 0.375 0.000 1.263 216 R HN 0.864 nan 8.270 nan 0.000 0.460 217 R N 2.369 123.146 120.500 0.462 0.000 2.486 217 R HA 0.539 4.881 4.340 0.003 0.000 0.286 217 R C -0.870 175.555 176.300 0.208 0.000 0.999 217 R CA -0.861 55.428 56.100 0.316 0.000 0.993 217 R CB 1.490 31.667 30.300 -0.205 0.000 1.084 217 R HN 0.354 nan 8.270 nan 0.000 0.487 218 E N 2.499 122.831 120.200 0.220 0.000 2.646 218 E HA 0.039 4.391 4.350 0.003 0.000 0.336 218 E C -0.762 175.901 176.600 0.105 0.000 1.027 218 E CA -0.366 56.110 56.400 0.128 0.000 0.765 218 E CB 1.297 31.064 29.700 0.111 0.000 1.545 218 E HN 0.675 nan 8.360 nan 0.000 0.382 219 Q N -0.162 119.687 119.800 0.081 0.000 2.468 219 Q HA -0.225 4.117 4.340 0.003 0.000 0.256 219 Q C 0.670 176.722 176.000 0.086 0.000 0.984 219 Q CA 1.221 57.064 55.803 0.065 0.000 1.110 219 Q CB -2.120 26.646 28.738 0.047 0.000 1.527 219 Q HN 1.018 nan 8.270 nan 0.000 0.535 220 G N 0.369 109.263 108.800 0.156 0.000 2.421 220 G HA2 -0.270 3.692 3.960 0.003 0.000 0.300 220 G HA3 -0.270 3.692 3.960 0.003 0.000 0.300 220 G C -0.084 174.853 174.900 0.062 0.000 0.974 220 G CA 1.435 46.674 45.100 0.232 0.000 1.062 220 G HN 0.490 nan 8.290 nan 0.000 0.514 221 E N -1.519 118.667 120.200 -0.024 0.000 2.369 221 E HA 0.422 4.774 4.350 0.003 0.000 0.270 221 E C 0.333 176.851 176.600 -0.138 0.000 0.909 221 E CA -0.898 55.459 56.400 -0.071 0.000 0.775 221 E CB 1.438 31.130 29.700 -0.013 0.000 1.270 221 E HN 0.019 nan 8.360 nan 0.000 0.445 222 D N 0.549 120.882 120.400 -0.112 0.000 2.380 222 D HA 0.114 4.756 4.640 0.003 0.000 0.212 222 D C 1.217 177.514 176.300 -0.006 0.000 1.021 222 D CA 0.560 54.510 54.000 -0.084 0.000 0.884 222 D CB 0.382 41.143 40.800 -0.064 0.000 1.001 222 D HN 0.421 nan 8.370 nan 0.000 0.506 223 A N -0.665 122.157 122.820 0.004 0.000 2.238 223 A HA 0.123 4.445 4.320 0.003 0.000 0.208 223 A C 1.712 179.310 177.584 0.024 0.000 1.177 223 A CA 1.019 53.071 52.037 0.026 0.000 0.804 223 A CB -0.046 18.968 19.000 0.023 0.000 0.823 223 A HN 0.206 nan 8.150 nan 0.000 0.482 224 T N -2.075 112.488 114.554 0.014 0.000 2.964 224 T HA 0.325 4.677 4.350 0.003 0.000 0.250 224 T C 0.576 175.290 174.700 0.024 0.000 0.982 224 T CA 0.418 62.531 62.100 0.022 0.000 0.959 224 T CB 0.274 69.155 68.868 0.022 0.000 1.141 224 T HN 0.416 nan 8.240 nan 0.000 0.494 225 R N -0.555 119.953 120.500 0.014 0.000 2.855 225 R HA 0.606 4.948 4.340 0.003 0.000 0.274 225 R C -2.465 173.839 176.300 0.005 0.000 0.997 225 R CA -0.616 55.497 56.100 0.022 0.000 0.856 225 R CB 0.287 30.614 30.300 0.046 0.000 1.378 225 R HN 0.064 nan 8.270 nan 0.000 0.462 226 L N 1.516 122.765 121.223 0.044 0.000 2.381 226 L HA 0.469 4.811 4.340 0.003 0.000 0.268 226 L C 0.554 177.531 176.870 0.177 0.000 0.997 226 L CA -0.698 54.175 54.840 0.054 0.000 0.818 226 L CB 2.031 44.151 42.059 0.102 0.000 1.310 226 L HN 0.727 nan 8.230 nan 0.000 0.416 227 Y N 0.526 120.890 120.300 0.106 0.000 2.181 227 Y HA -0.095 4.457 4.550 0.003 0.000 0.288 227 Y C 0.746 176.625 175.900 -0.035 0.000 1.146 227 Y CA 0.465 58.627 58.100 0.104 0.000 1.164 227 Y CB 0.449 38.940 38.460 0.051 0.000 0.982 227 Y HN 0.501 nan 8.280 nan 0.000 0.515 228 T N -0.370 114.197 114.554 0.021 0.000 2.893 228 T HA 0.426 4.778 4.350 0.003 0.000 0.291 228 T C -1.287 173.330 174.700 -0.139 0.000 1.028 228 T CA -0.559 61.299 62.100 -0.404 0.000 0.995 228 T CB 1.825 70.229 68.868 -0.773 0.000 1.051 228 T HN 0.180 nan 8.240 nan 0.000 0.470 229 Y N 0.107 120.183 120.300 -0.373 0.000 2.896 229 Y HA 0.864 5.416 4.550 0.003 0.000 0.317 229 Y C -2.165 173.563 175.900 -0.287 0.000 1.444 229 Y CA -2.013 55.984 58.100 -0.171 0.000 1.084 229 Y CB 0.976 39.415 38.460 -0.034 0.000 1.382 229 Y HN 0.488 nan 8.280 nan 0.000 0.471 230 F N 0.882 120.875 119.950 0.073 0.000 2.532 230 F HA 0.640 5.169 4.527 0.003 0.000 0.321 230 F C -0.150 175.759 175.800 0.182 0.000 1.089 230 F CA -0.723 57.255 58.000 -0.037 0.000 0.926 230 F CB 2.398 41.386 39.000 -0.019 0.000 1.168 230 F HN 0.544 nan 8.300 nan 0.000 0.459 231 S N 2.128 117.976 115.700 0.247 0.000 2.605 231 S HA 0.753 5.225 4.470 0.003 0.000 0.308 231 S C -0.735 174.035 174.600 0.283 0.000 1.113 231 S CA -0.531 57.864 58.200 0.325 0.000 1.049 231 S CB 0.911 64.306 63.200 0.325 0.000 1.001 231 S HN 0.769 nan 8.310 nan 0.000 0.480 232 A N 4.066 127.063 122.820 0.294 0.000 2.798 232 A HA 0.589 4.911 4.320 0.003 0.000 0.316 232 A C 0.444 178.249 177.584 0.369 0.000 1.506 232 A CA -0.414 51.832 52.037 0.348 0.000 1.162 232 A CB -0.254 18.952 19.000 0.344 0.000 1.138 232 A HN 0.714 nan 8.150 nan 0.000 0.532 233 S N 0.869 116.766 115.700 0.328 0.000 2.687 233 S HA 0.759 5.231 4.470 0.003 0.000 0.283 233 S C -0.091 174.651 174.600 0.237 0.000 1.170 233 S CA 0.069 58.481 58.200 0.354 0.000 1.008 233 S CB 0.878 64.407 63.200 0.549 0.000 1.026 233 S HN 1.633 nan 8.310 nan 0.000 0.541 234 C N 1.372 120.722 119.300 0.083 0.000 3.285 234 C HA 0.883 5.345 4.460 0.003 0.000 0.325 234 C C -0.957 173.787 174.990 -0.409 0.000 1.304 234 C CA -0.577 58.354 59.018 -0.145 0.000 1.319 234 C CB 0.414 28.004 27.740 -0.250 0.000 1.640 234 C HN 1.005 nan 8.230 nan 0.000 0.477 235 V N 0.419 120.013 119.914 -0.533 0.000 2.760 235 V HA 0.765 4.887 4.120 0.003 0.000 0.309 235 V C -0.972 174.983 176.094 -0.232 0.000 1.077 235 V CA -0.644 61.316 62.300 -0.566 0.000 0.910 235 V CB 1.541 32.753 31.823 -1.018 0.000 1.008 235 V HN 1.180 nan 8.190 nan 0.000 0.424 236 L N 4.717 125.838 121.223 -0.170 0.000 2.325 236 L HA 0.763 5.105 4.340 0.003 0.000 0.281 236 L C -1.087 175.692 176.870 -0.152 0.000 1.004 236 L CA -0.635 54.115 54.840 -0.151 0.000 0.823 236 L CB 1.800 43.810 42.059 -0.082 0.000 1.236 236 L HN 0.709 nan 8.230 nan 0.000 0.415 237 V N 4.098 123.916 119.914 -0.161 0.000 2.409 237 V HA 0.589 4.711 4.120 0.003 0.000 0.291 237 V C -0.658 175.341 176.094 -0.159 0.000 1.020 237 V CA -0.462 61.765 62.300 -0.121 0.000 0.848 237 V CB 1.558 33.319 31.823 -0.103 0.000 0.990 237 V HN 0.691 nan 8.190 nan 0.000 0.430 238 D N 1.804 122.127 120.400 -0.129 0.000 2.665 238 D HA 0.332 4.974 4.640 0.003 0.000 0.287 238 D C 0.715 176.968 176.300 -0.078 0.000 1.266 238 D CA -0.577 53.326 54.000 -0.162 0.000 0.830 238 D CB 2.156 42.886 40.800 -0.117 0.000 1.356 238 D HN 0.463 nan 8.370 nan 0.000 0.437 239 E N -0.147 120.018 120.200 -0.057 0.000 2.016 239 E HA -0.036 4.316 4.350 0.003 0.000 0.190 239 E C -0.072 176.588 176.600 0.099 0.000 0.985 239 E CA 0.700 57.179 56.400 0.132 0.000 0.802 239 E CB 0.227 30.000 29.700 0.122 0.000 0.762 239 E HN 0.278 nan 8.360 nan 0.000 0.448 240 E N 0.830 121.052 120.200 0.037 0.000 2.197 240 E HA 0.442 4.794 4.350 0.003 0.000 0.281 240 E C -0.425 176.177 176.600 0.002 0.000 0.995 240 E CA -0.108 56.306 56.400 0.025 0.000 0.808 240 E CB 1.757 31.464 29.700 0.012 0.000 1.093 240 E HN 0.082 nan 8.360 nan 0.000 0.394 241 L N 1.062 122.289 121.223 0.006 0.000 2.518 241 L HA 0.450 4.792 4.340 0.003 0.000 0.257 241 L C -0.629 176.234 176.870 -0.011 0.000 0.980 241 L CA -0.712 54.120 54.840 -0.014 0.000 0.837 241 L CB 2.284 44.336 42.059 -0.012 0.000 1.410 241 L HN 0.619 nan 8.230 nan 0.000 0.410 242 S N -0.564 115.117 115.700 -0.032 0.000 2.565 242 S HA 0.371 4.843 4.470 0.003 0.000 0.269 242 S C 0.286 174.859 174.600 -0.044 0.000 1.153 242 S CA -0.787 57.399 58.200 -0.024 0.000 0.835 242 S CB 1.765 64.952 63.200 -0.022 0.000 1.122 242 S HN 0.215 nan 8.310 nan 0.000 0.462 243 V N 1.452 121.363 119.914 -0.005 0.000 2.527 243 V HA -0.254 3.868 4.120 0.003 0.000 0.255 243 V C 1.883 177.924 176.094 -0.088 0.000 1.081 243 V CA 2.648 64.975 62.300 0.046 0.000 1.092 243 V CB -1.321 30.561 31.823 0.098 0.000 0.673 243 V HN 0.918 nan 8.190 nan 0.000 0.470 244 D N 0.034 120.371 120.400 -0.105 0.000 2.092 244 D HA -0.184 4.458 4.640 0.003 0.000 0.193 244 D C 1.914 178.086 176.300 -0.213 0.000 0.994 244 D CA 1.562 55.473 54.000 -0.147 0.000 0.828 244 D CB -0.375 40.371 40.800 -0.089 0.000 0.963 244 D HN 0.403 nan 8.370 nan 0.000 0.450 245 D N -0.308 119.982 120.400 -0.184 0.000 2.228 245 D HA -0.102 4.540 4.640 0.003 0.000 0.203 245 D C 2.154 178.244 176.300 -0.349 0.000 0.988 245 D CA 1.307 55.187 54.000 -0.199 0.000 0.864 245 D CB -0.588 40.126 40.800 -0.143 0.000 0.928 245 D HN 0.335 nan 8.370 nan 0.000 0.469 246 G N 0.479 108.932 108.800 -0.579 0.000 2.408 246 G HA2 -0.204 3.758 3.960 0.003 0.000 0.215 246 G HA3 -0.204 3.758 3.960 0.003 0.000 0.215 246 G C 1.655 175.799 174.900 -1.259 0.000 1.156 246 G CA 0.350 44.687 45.100 -1.272 0.000 0.793 246 G HN 0.251 nan 8.290 nan 0.000 0.535 247 K N 0.694 120.621 120.400 -0.788 0.000 2.001 247 K HA 0.117 4.439 4.320 0.003 0.000 0.208 247 K C 2.969 179.400 176.600 -0.281 0.000 1.048 247 K CA 0.922 56.851 56.287 -0.597 0.000 0.932 247 K CB -0.284 31.739 32.500 -0.795 0.000 0.715 247 K HN 0.212 nan 8.250 nan 0.000 0.437 248 A N 1.365 124.041 122.820 -0.240 0.000 1.869 248 A HA -0.213 4.108 4.320 0.003 0.000 0.218 248 A C 2.445 179.944 177.584 -0.142 0.000 1.203 248 A CA 2.117 54.074 52.037 -0.133 0.000 0.638 248 A CB -1.124 17.814 19.000 -0.103 0.000 0.831 248 A HN 0.088 nan 8.150 nan 0.000 0.450 249 V N -0.186 119.622 119.914 -0.177 0.000 2.252 249 V HA -0.311 3.811 4.120 0.003 0.000 0.249 249 V C 3.080 179.038 176.094 -0.226 0.000 1.056 249 V CA 2.304 64.504 62.300 -0.166 0.000 1.022 249 V CB -1.497 30.228 31.823 -0.164 0.000 0.641 249 V HN 0.703 nan 8.190 nan 0.000 0.445 250 A N -0.405 122.276 122.820 -0.231 0.000 1.869 250 A HA -0.355 3.967 4.320 0.003 0.000 0.218 250 A C 2.299 179.661 177.584 -0.371 0.000 1.203 250 A CA 2.486 54.405 52.037 -0.197 0.000 0.638 250 A CB -0.743 18.297 19.000 0.067 0.000 0.831 250 A HN 0.668 nan 8.150 nan 0.000 0.450 251 E N -0.191 119.764 120.200 -0.408 0.000 2.021 251 E HA -0.212 4.139 4.350 0.003 0.000 0.200 251 E C 2.178 178.586 176.600 -0.321 0.000 1.015 251 E CA 1.488 57.485 56.400 -0.672 0.000 0.824 251 E CB -0.386 29.160 29.700 -0.256 0.000 0.762 251 E HN 0.500 nan 8.360 nan 0.000 0.454 252 A N 0.732 123.456 122.820 -0.160 0.000 2.032 252 A HA -0.196 4.126 4.320 0.003 0.000 0.221 252 A C 2.085 179.602 177.584 -0.112 0.000 1.165 252 A CA 1.522 53.508 52.037 -0.085 0.000 0.645 252 A CB -0.551 18.415 19.000 -0.057 0.000 0.807 252 A HN 0.399 nan 8.150 nan 0.000 0.453 253 L N -0.934 120.173 121.223 -0.193 0.000 2.062 253 L HA 0.032 4.373 4.340 0.003 0.000 0.202 253 L C 2.103 178.979 176.870 0.011 0.000 1.079 253 L CA 1.237 55.953 54.840 -0.207 0.000 0.755 253 L CB -0.415 41.408 42.059 -0.393 0.000 0.913 253 L HN 0.226 nan 8.230 nan 0.000 0.445 254 L N 0.084 121.276 121.223 -0.051 0.000 2.127 254 L HA -0.191 4.151 4.340 0.003 0.000 0.211 254 L C 2.678 179.850 176.870 0.504 0.000 1.089 254 L CA 1.416 56.364 54.840 0.181 0.000 0.757 254 L CB -1.608 40.382 42.059 -0.115 0.000 0.899 254 L HN 0.389 nan 8.230 nan 0.000 0.434 255 R N 0.057 120.750 120.500 0.322 0.000 2.249 255 R HA -0.163 4.179 4.340 0.003 0.000 0.230 255 R C 1.835 178.254 176.300 0.200 0.000 1.121 255 R CA 0.786 57.089 56.100 0.338 0.000 0.997 255 R CB -0.102 30.331 30.300 0.222 0.000 0.867 255 R HN 0.615 nan 8.270 nan 0.000 0.465 256 Q N -1.275 118.594 119.800 0.114 0.000 2.403 256 Q HA 0.020 4.362 4.340 0.003 0.000 0.203 256 Q C 0.515 176.346 176.000 -0.281 0.000 0.932 256 Q CA 0.490 56.212 55.803 -0.134 0.000 0.945 256 Q CB 0.351 28.903 28.738 -0.310 0.000 1.045 256 Q HN 0.281 nan 8.270 nan 0.000 0.511 257 F N -1.337 118.703 119.950 0.150 0.000 2.678 257 F HA 0.315 4.844 4.527 0.003 0.000 0.305 257 F C 1.421 177.312 175.800 0.152 0.000 1.090 257 F CA 0.372 58.461 58.000 0.148 0.000 1.272 257 F CB 1.350 40.493 39.000 0.239 0.000 1.060 257 F HN 0.114 nan 8.300 nan 0.000 0.576 258 G N -0.011 108.956 108.800 0.278 0.000 2.561 258 G HA2 -0.240 3.721 3.960 0.003 0.000 0.203 258 G HA3 -0.240 3.721 3.960 0.003 0.000 0.203 258 G C 0.267 175.130 174.900 -0.061 0.000 1.101 258 G CA -0.721 44.416 45.100 0.062 0.000 0.711 258 G HN 0.024 nan 8.290 nan 0.000 0.511 259 F N 2.371 122.488 119.950 0.278 0.000 2.594 259 F HA 0.287 4.816 4.527 0.003 0.000 0.384 259 F C 1.632 177.393 175.800 -0.065 0.000 1.060 259 F CA 1.775 59.825 58.000 0.084 0.000 1.278 259 F CB 0.369 39.539 39.000 0.284 0.000 0.977 259 F HN 0.327 nan 8.300 nan 0.000 0.576 260 E N 0.334 120.464 120.200 -0.116 0.000 2.541 260 E HA 0.121 4.473 4.350 0.003 0.000 0.219 260 E C -0.098 176.237 176.600 -0.443 0.000 0.922 260 E CA -0.173 56.119 56.400 -0.179 0.000 1.095 260 E CB 0.516 30.160 29.700 -0.093 0.000 1.112 260 E HN 0.634 nan 8.360 nan 0.000 0.516 261 N N 0.073 118.300 118.700 -0.789 0.000 2.287 261 N HA 0.365 5.107 4.740 0.003 0.000 0.289 261 N C -1.745 173.213 175.510 -0.921 0.000 1.066 261 N CA -0.432 52.196 53.050 -0.704 0.000 0.841 261 N CB 1.297 39.602 38.487 -0.303 0.000 1.599 261 N HN -0.207 nan 8.380 nan 0.000 0.476 262 F N 1.054 121.165 119.950 0.269 0.000 2.577 262 F HA 0.635 5.164 4.527 0.003 0.000 0.318 262 F C 0.138 176.002 175.800 0.107 0.000 1.065 262 F CA -0.819 57.288 58.000 0.177 0.000 0.929 262 F CB 1.653 40.609 39.000 -0.074 0.000 1.237 262 F HN 0.106 nan 8.300 nan 0.000 0.468 263 R N 1.547 122.071 120.500 0.039 0.000 2.604 263 R HA 0.513 4.854 4.340 0.003 0.000 0.281 263 R C -2.085 174.052 176.300 -0.272 0.000 1.020 263 R CA -0.802 55.252 56.100 -0.078 0.000 0.899 263 R CB 2.242 32.451 30.300 -0.151 0.000 1.205 263 R HN 0.545 nan 8.270 nan 0.000 0.450 264 F N 2.691 122.760 119.950 0.198 0.000 2.445 264 F HA 0.460 4.989 4.527 0.003 0.000 0.348 264 F C 0.883 176.733 175.800 0.084 0.000 1.125 264 F CA -0.951 57.140 58.000 0.151 0.000 0.983 264 F CB 1.216 40.279 39.000 0.104 0.000 1.198 264 F HN 0.261 nan 8.300 nan 0.000 0.436 265 R N 1.584 122.238 120.500 0.258 0.000 2.643 265 R HA 0.601 4.943 4.340 0.003 0.000 0.272 265 R C -0.679 175.673 176.300 0.086 0.000 0.995 265 R CA -1.089 55.099 56.100 0.147 0.000 1.032 265 R CB 1.154 31.536 30.300 0.136 0.000 1.126 265 R HN 0.210 nan 8.270 nan 0.000 0.505 266 K N 1.423 121.844 120.400 0.035 0.000 2.270 266 K HA 0.065 4.387 4.320 0.003 0.000 0.276 266 K C -0.674 175.923 176.600 -0.005 0.000 1.023 266 K CA -0.349 55.928 56.287 -0.016 0.000 0.955 266 K CB 0.894 33.384 32.500 -0.015 0.000 0.975 266 K HN 0.617 nan 8.250 nan 0.000 0.471 267 D N 2.307 122.680 120.400 -0.045 0.000 2.317 267 D HA 0.017 4.659 4.640 0.003 0.000 0.252 267 D C 0.662 176.965 176.300 0.004 0.000 1.174 267 D CA 0.101 54.091 54.000 -0.016 0.000 0.866 267 D CB 0.745 41.517 40.800 -0.047 0.000 1.127 267 D HN 0.359 nan 8.370 nan 0.000 0.467 268 E N 2.550 122.767 120.200 0.028 0.000 2.265 268 E HA -0.178 4.173 4.350 0.003 0.000 0.196 268 E C 1.365 177.991 176.600 0.043 0.000 0.996 268 E CA 0.751 57.171 56.400 0.034 0.000 0.832 268 E CB 0.284 30.008 29.700 0.040 0.000 0.756 268 E HN 0.510 nan 8.360 nan 0.000 0.491 269 K N 0.603 121.036 120.400 0.055 0.000 2.103 269 K HA -0.089 4.233 4.320 0.003 0.000 0.207 269 K C 0.367 177.011 176.600 0.073 0.000 1.048 269 K CA 0.507 56.842 56.287 0.079 0.000 0.930 269 K CB -0.133 32.433 32.500 0.111 0.000 0.716 269 K HN 0.022 nan 8.250 nan 0.000 0.444 270 R N 1.423 121.950 120.500 0.044 0.000 3.127 270 R HA -0.118 4.223 4.340 0.003 0.000 0.247 270 R C -0.806 175.522 176.300 0.046 0.000 0.896 270 R CA -0.061 56.057 56.100 0.030 0.000 0.624 270 R CB -1.990 28.329 30.300 0.032 0.000 1.154 270 R HN 0.107 nan 8.270 nan 0.000 0.474 271 S N 1.134 116.859 115.700 0.042 0.000 2.563 271 S HA 0.015 4.487 4.470 0.003 0.000 0.284 271 S C 1.488 176.034 174.600 -0.091 0.000 1.331 271 S CA -0.606 57.604 58.200 0.018 0.000 1.047 271 S CB 0.881 64.040 63.200 -0.069 0.000 0.859 271 S HN 0.228 nan 8.310 nan 0.000 0.514 272 K N 1.862 122.246 120.400 -0.026 0.000 2.097 272 K HA -0.129 4.192 4.320 0.003 0.000 0.206 272 K C 1.748 178.293 176.600 -0.092 0.000 1.049 272 K CA 1.512 57.782 56.287 -0.028 0.000 0.933 272 K CB -0.654 31.877 32.500 0.052 0.000 0.717 272 K HN 0.908 nan 8.250 nan 0.000 0.442 273 Y N -1.252 118.854 120.300 -0.323 0.000 2.639 273 Y HA 0.040 4.592 4.550 0.003 0.000 0.297 273 Y C 0.084 175.965 175.900 -0.030 0.000 1.151 273 Y CA -0.504 57.442 58.100 -0.258 0.000 1.335 273 Y CB -0.905 37.300 38.460 -0.426 0.000 0.994 273 Y HN -0.160 nan 8.280 nan 0.000 0.548 274 Y N 0.911 121.073 120.300 -0.229 0.000 2.377 274 Y HA 0.441 4.993 4.550 0.003 0.000 0.339 274 Y C 0.302 176.179 175.900 -0.038 0.000 1.011 274 Y CA -2.559 55.478 58.100 -0.105 0.000 1.093 274 Y CB 0.947 39.248 38.460 -0.265 0.000 1.201 274 Y HN -0.151 nan 8.280 nan 0.000 0.455 275 I N 5.799 126.497 120.570 0.214 0.000 2.845 275 I HA -0.064 4.108 4.170 0.003 0.000 0.296 275 I C -2.027 174.136 176.117 0.078 0.000 1.216 275 I CA -1.225 60.149 61.300 0.123 0.000 1.438 275 I CB 0.282 38.349 38.000 0.111 0.000 1.342 275 I HN 0.362 nan 8.210 nan 0.000 0.577 276 P HA -0.051 nan 4.420 nan 0.000 0.265 276 P C -0.074 177.237 177.300 0.018 0.000 1.187 276 P CA 0.404 63.524 63.100 0.033 0.000 0.766 276 P CB 0.323 32.042 31.700 0.032 0.000 0.820 277 D N 0.587 120.987 120.400 0.000 0.000 2.907 277 D HA -0.158 4.484 4.640 0.003 0.000 0.226 277 D C 0.420 176.703 176.300 -0.029 0.000 1.141 277 D CA 1.861 55.853 54.000 -0.013 0.000 0.779 277 D CB -1.391 39.409 40.800 0.001 0.000 1.095 277 D HN 0.494 nan 8.370 nan 0.000 0.430 278 T N -4.291 110.229 114.554 -0.056 0.000 3.010 278 T HA 0.087 4.439 4.350 0.003 0.000 0.253 278 T C 0.952 175.513 174.700 -0.232 0.000 0.939 278 T CA 0.158 62.210 62.100 -0.081 0.000 0.910 278 T CB -0.148 68.709 68.868 -0.019 0.000 1.226 278 T HN 0.248 nan 8.240 nan 0.000 0.508 279 Q N 2.742 122.359 119.800 -0.305 0.000 2.320 279 Q HA 0.189 4.531 4.340 0.003 0.000 0.262 279 Q C -0.913 174.841 176.000 -0.411 0.000 1.225 279 Q CA 0.332 55.828 55.803 -0.511 0.000 0.916 279 Q CB -0.303 28.216 28.738 -0.366 0.000 1.417 279 Q HN 0.295 nan 8.270 nan 0.000 0.462 280 T N 4.017 118.191 114.554 -0.635 0.000 2.928 280 T HA 0.290 4.642 4.350 0.003 0.000 0.284 280 T C -0.619 173.755 174.700 -0.543 0.000 1.008 280 T CA -0.574 61.152 62.100 -0.624 0.000 1.057 280 T CB 1.144 69.393 68.868 -1.031 0.000 1.018 280 T HN 0.527 nan 8.240 nan 0.000 0.493 281 E N 1.059 121.106 120.200 -0.256 0.000 2.166 281 E HA 0.479 4.831 4.350 0.003 0.000 0.275 281 E C -1.100 175.418 176.600 -0.137 0.000 0.941 281 E CA -0.666 55.611 56.400 -0.205 0.000 0.784 281 E CB 2.222 31.860 29.700 -0.104 0.000 1.115 281 E HN 0.294 nan 8.360 nan 0.000 0.399 282 V N 5.228 125.017 119.914 -0.209 0.000 2.347 282 V HA 0.427 4.549 4.120 0.003 0.000 0.280 282 V C -1.422 174.476 176.094 -0.327 0.000 1.021 282 V CA -0.403 61.805 62.300 -0.153 0.000 0.847 282 V CB 0.107 31.995 31.823 0.109 0.000 0.990 282 V HN 0.495 nan 8.190 nan 0.000 0.444 283 F N 5.697 125.577 119.950 -0.117 0.000 2.415 283 F HA 0.823 5.352 4.527 0.003 0.000 0.348 283 F C 0.599 176.538 175.800 0.231 0.000 1.119 283 F CA 0.001 58.040 58.000 0.065 0.000 1.069 283 F CB 1.911 40.977 39.000 0.109 0.000 1.124 283 F HN 0.724 nan 8.300 nan 0.000 0.472 284 A N 3.735 126.773 122.820 0.362 0.000 2.401 284 A HA 0.713 5.035 4.320 0.003 0.000 0.310 284 A C -1.816 175.801 177.584 0.054 0.000 1.075 284 A CA -0.586 51.589 52.037 0.229 0.000 0.746 284 A CB 0.967 20.011 19.000 0.072 0.000 1.277 284 A HN 0.631 nan 8.150 nan 0.000 0.425 285 F N 1.752 121.255 119.950 -0.745 0.000 2.415 285 F HA 0.630 5.159 4.527 0.003 0.000 0.348 285 F C -0.332 175.233 175.800 -0.392 0.000 1.119 285 F CA -0.125 57.257 58.000 -1.029 0.000 1.069 285 F CB 0.911 38.620 39.000 -2.153 0.000 1.124 285 F HN 0.721 nan 8.300 nan 0.000 0.472 286 H N 7.386 125.840 119.070 -1.028 0.000 2.609 286 H HA 0.399 4.957 4.556 0.003 0.000 0.344 286 H C -2.259 172.432 175.328 -1.060 0.000 1.040 286 H CA -2.029 53.438 56.048 -0.969 0.000 1.216 286 H CB 2.245 31.343 29.762 -1.108 0.000 1.529 286 H HN 0.344 nan 8.280 nan 0.000 0.519 287 P HA -0.226 nan 4.420 nan 0.000 0.214 287 P C 0.881 178.003 177.300 -0.297 0.000 1.169 287 P CA 1.845 64.620 63.100 -0.542 0.000 0.908 287 P CB 0.239 31.711 31.700 -0.381 0.000 0.791 288 K N -0.925 119.406 120.400 -0.115 0.000 2.318 288 K HA -0.186 4.136 4.320 0.003 0.000 0.204 288 K C 1.847 178.413 176.600 -0.056 0.000 1.044 288 K CA 1.114 57.392 56.287 -0.016 0.000 0.932 288 K CB -0.649 31.889 32.500 0.064 0.000 0.734 288 K HN 0.248 nan 8.250 nan 0.000 0.473 289 L N 0.617 121.772 121.223 -0.113 0.000 2.221 289 L HA 0.009 4.351 4.340 0.003 0.000 0.202 289 L C 0.877 177.710 176.870 -0.062 0.000 1.074 289 L CA -0.220 54.577 54.840 -0.072 0.000 0.795 289 L CB -0.242 41.766 42.059 -0.085 0.000 0.960 289 L HN -0.004 nan 8.230 nan 0.000 0.458 290 V N 0.573 120.398 119.914 -0.149 0.000 2.790 290 V HA 0.192 4.314 4.120 0.003 0.000 0.304 290 V C 0.977 177.073 176.094 0.004 0.000 1.142 290 V CA -0.129 62.146 62.300 -0.041 0.000 1.282 290 V CB -0.705 31.114 31.823 -0.007 0.000 0.877 290 V HN 0.591 nan 8.190 nan 0.000 0.504 291 G N 2.436 111.259 108.800 0.039 0.000 2.359 291 G HA2 -0.137 3.825 3.960 0.003 0.000 0.298 291 G HA3 -0.137 3.825 3.960 0.003 0.000 0.298 291 G C 0.065 174.976 174.900 0.017 0.000 1.030 291 G CA 0.561 45.679 45.100 0.030 0.000 1.149 291 G HN 1.900 nan 8.290 nan 0.000 0.512 292 S N -1.352 114.362 115.700 0.024 0.000 2.715 292 S HA 0.793 5.265 4.470 0.003 0.000 0.307 292 S C 1.469 176.074 174.600 0.007 0.000 1.119 292 S CA 0.726 58.936 58.200 0.016 0.000 0.937 292 S CB 1.819 65.037 63.200 0.030 0.000 1.150 292 S HN 1.017 nan 8.310 nan 0.000 0.521 293 S N 0.532 116.230 115.700 -0.004 0.000 2.425 293 S HA 0.081 4.552 4.470 0.003 0.000 0.225 293 S C 1.159 175.734 174.600 -0.042 0.000 1.024 293 S CA 1.359 59.549 58.200 -0.017 0.000 0.951 293 S CB -0.608 62.582 63.200 -0.016 0.000 0.796 293 S HN 0.847 nan 8.310 nan 0.000 0.498 294 T N 0.765 115.286 114.554 -0.055 0.000 2.663 294 T HA 0.070 4.422 4.350 0.003 0.000 0.325 294 T C 0.798 175.356 174.700 -0.237 0.000 1.059 294 T CA 0.167 62.173 62.100 -0.157 0.000 1.039 294 T CB 0.498 69.276 68.868 -0.150 0.000 0.996 294 T HN 0.221 nan 8.240 nan 0.000 0.539 295 K N 0.609 120.719 120.400 -0.484 0.000 2.589 295 K HA 0.082 4.404 4.320 0.003 0.000 0.192 295 K C 0.076 176.502 176.600 -0.290 0.000 1.029 295 K CA 0.902 56.955 56.287 -0.390 0.000 1.031 295 K CB -0.514 31.741 32.500 -0.408 0.000 0.821 295 K HN 0.699 nan 8.250 nan 0.000 0.502 296 Y N -0.828 119.515 120.300 0.071 0.000 2.774 296 Y HA 0.206 4.758 4.550 0.003 0.000 0.305 296 Y C 1.393 177.332 175.900 0.065 0.000 1.067 296 Y CA -0.799 57.354 58.100 0.087 0.000 1.304 296 Y CB 0.517 39.019 38.460 0.071 0.000 1.209 296 Y HN -0.012 nan 8.280 nan 0.000 0.543 297 S N 0.639 116.424 115.700 0.141 0.000 2.359 297 S HA -0.238 4.234 4.470 0.003 0.000 0.223 297 S C 1.674 176.361 174.600 0.144 0.000 1.039 297 S CA 2.048 60.311 58.200 0.105 0.000 1.042 297 S CB -0.332 62.910 63.200 0.071 0.000 0.915 297 S HN 0.728 nan 8.310 nan 0.000 0.439 298 D N 0.587 121.112 120.400 0.208 0.000 2.351 298 D HA 0.059 4.701 4.640 0.003 0.000 0.216 298 D C 1.373 177.904 176.300 0.386 0.000 0.968 298 D CA 1.009 55.190 54.000 0.302 0.000 0.899 298 D CB -0.853 40.154 40.800 0.344 0.000 0.907 298 D HN 0.548 nan 8.370 nan 0.000 0.514 299 G N -0.923 107.989 108.800 0.187 0.000 2.213 299 G HA2 -0.240 3.722 3.960 0.003 0.000 0.236 299 G HA3 -0.240 3.722 3.960 0.003 0.000 0.236 299 G C -0.327 174.411 174.900 -0.269 0.000 0.991 299 G CA -0.088 44.871 45.100 -0.236 0.000 0.629 299 G HN 0.238 nan 8.290 nan 0.000 0.517 300 W N 0.246 121.645 121.300 0.166 0.000 2.438 300 W HA 0.834 5.495 4.660 0.003 0.000 0.324 300 W C 0.396 176.997 176.519 0.137 0.000 1.119 300 W CA -0.764 56.700 57.345 0.198 0.000 1.221 300 W CB 1.102 30.693 29.460 0.219 0.000 1.253 300 W HN 0.235 nan 8.180 nan 0.000 0.555 301 I N 1.291 122.047 120.570 0.309 0.000 2.775 301 I HA 0.159 4.331 4.170 0.003 0.000 0.295 301 I C -0.799 175.369 176.117 0.084 0.000 1.287 301 I CA -0.952 60.357 61.300 0.014 0.000 1.029 301 I CB 1.866 39.542 38.000 -0.541 0.000 1.282 301 I HN 0.422 nan 8.210 nan 0.000 0.426 302 E N 5.584 125.746 120.200 -0.062 0.000 2.265 302 E HA 0.065 4.417 4.350 0.003 0.000 0.272 302 E C -0.111 176.283 176.600 -0.344 0.000 1.067 302 E CA 0.051 56.110 56.400 -0.568 0.000 0.900 302 E CB 1.033 30.272 29.700 -0.769 0.000 1.017 302 E HN 0.608 nan 8.360 nan 0.000 0.431 303 I N 4.450 124.819 120.570 -0.336 0.000 3.339 303 I HA 0.291 4.463 4.170 0.003 0.000 0.285 303 I C 0.099 176.074 176.117 -0.238 0.000 1.201 303 I CA 0.499 61.618 61.300 -0.302 0.000 1.434 303 I CB 0.529 38.246 38.000 -0.473 0.000 1.152 303 I HN 0.540 nan 8.210 nan 0.000 0.443 304 A N -1.156 121.536 122.820 -0.214 0.000 2.533 304 A HA 0.816 5.138 4.320 0.003 0.000 0.293 304 A C -0.642 176.894 177.584 -0.080 0.000 1.228 304 A CA 0.211 52.187 52.037 -0.102 0.000 0.689 304 A CB 0.699 19.667 19.000 -0.054 0.000 1.303 304 A HN 0.182 nan 8.150 nan 0.000 0.444 305 T N -1.982 112.582 114.554 0.016 0.000 2.868 305 T HA 0.837 5.189 4.350 0.003 0.000 0.306 305 T C -0.905 173.850 174.700 0.092 0.000 1.224 305 T CA -0.184 61.896 62.100 -0.033 0.000 1.012 305 T CB 1.354 70.211 68.868 -0.018 0.000 1.221 305 T HN 2.137 nan 8.240 nan 0.000 0.499 306 F N -1.298 118.582 119.950 -0.117 0.000 2.770 306 F HA 0.902 5.431 4.527 0.003 0.000 0.313 306 F C -0.528 174.959 175.800 -0.521 0.000 1.154 306 F CA -0.386 57.488 58.000 -0.210 0.000 0.923 306 F CB 1.017 39.942 39.000 -0.126 0.000 1.301 306 F HN 1.128 nan 8.300 nan 0.000 0.449 307 G N 0.528 109.190 108.800 -0.229 0.000 2.561 307 G HA2 0.595 4.557 3.960 0.003 0.000 0.310 307 G HA3 0.595 4.557 3.960 0.003 0.000 0.310 307 G C -2.313 172.580 174.900 -0.012 0.000 1.292 307 G CA -0.901 43.891 45.100 -0.513 0.000 0.811 307 G HN 0.825 nan 8.290 nan 0.000 0.482 308 I N 1.154 121.812 120.570 0.147 0.000 2.411 308 I HA 0.254 4.426 4.170 0.003 0.000 0.284 308 I C -0.548 175.770 176.117 0.335 0.000 1.012 308 I CA -0.604 60.794 61.300 0.164 0.000 1.119 308 I CB 1.465 39.523 38.000 0.096 0.000 1.261 308 I HN 0.488 nan 8.210 nan 0.000 0.448 309 Y N 3.872 124.349 120.300 0.294 0.000 2.944 309 Y HA -0.154 4.398 4.550 0.003 0.000 0.340 309 Y C 1.473 177.490 175.900 0.195 0.000 1.275 309 Y CA 0.109 58.339 58.100 0.217 0.000 1.590 309 Y CB 0.453 39.041 38.460 0.214 0.000 1.218 309 Y HN 0.574 nan 8.280 nan 0.000 0.576 310 S N 6.737 122.639 115.700 0.337 0.000 2.525 310 S HA 0.014 4.486 4.470 0.003 0.000 0.285 310 S C -1.009 173.704 174.600 0.188 0.000 1.283 310 S CA -1.440 56.882 58.200 0.203 0.000 1.072 310 S CB 0.629 63.905 63.200 0.128 0.000 0.867 310 S HN 0.518 nan 8.310 nan 0.000 0.492 311 P HA -0.103 nan 4.420 nan 0.000 0.224 311 P C 1.200 178.557 177.300 0.094 0.000 1.142 311 P CA 1.081 64.256 63.100 0.125 0.000 0.778 311 P CB -0.215 31.539 31.700 0.090 0.000 0.764 312 T N 0.314 114.915 114.554 0.078 0.000 2.668 312 T HA -0.059 4.293 4.350 0.003 0.000 0.262 312 T C 2.069 176.781 174.700 0.021 0.000 1.045 312 T CA 1.852 63.976 62.100 0.041 0.000 1.152 312 T CB -0.703 68.183 68.868 0.031 0.000 0.864 312 T HN 0.120 nan 8.240 nan 0.000 0.419 313 A N 1.348 124.171 122.820 0.005 0.000 1.968 313 A HA 0.069 4.391 4.320 0.003 0.000 0.217 313 A C 2.178 179.784 177.584 0.038 0.000 1.169 313 A CA 0.793 52.763 52.037 -0.111 0.000 0.638 313 A CB -0.601 18.164 19.000 -0.391 0.000 0.812 313 A HN 0.329 nan 8.150 nan 0.000 0.446 314 L N -0.457 120.876 121.223 0.183 0.000 2.042 314 L HA -0.210 4.132 4.340 0.003 0.000 0.210 314 L C 2.976 179.973 176.870 0.211 0.000 1.076 314 L CA 2.122 57.128 54.840 0.278 0.000 0.749 314 L CB -1.785 40.419 42.059 0.242 0.000 0.893 314 L HN 0.462 nan 8.230 nan 0.000 0.432 315 A N -0.637 122.251 122.820 0.115 0.000 1.902 315 A HA -0.164 4.158 4.320 0.003 0.000 0.217 315 A C 1.988 179.583 177.584 0.018 0.000 1.181 315 A CA 1.040 53.112 52.037 0.058 0.000 0.623 315 A CB -0.367 18.647 19.000 0.023 0.000 0.818 315 A HN 0.376 nan 8.150 nan 0.000 0.443 316 E N -1.267 118.916 120.200 -0.027 0.000 2.393 316 E HA -0.187 4.164 4.350 0.003 0.000 0.201 316 E C 0.118 176.475 176.600 -0.405 0.000 1.025 316 E CA 1.100 57.368 56.400 -0.220 0.000 0.856 316 E CB -0.252 29.272 29.700 -0.293 0.000 0.771 316 E HN 0.886 nan 8.360 nan 0.000 0.526 317 Y N -0.855 119.452 120.300 0.012 0.000 2.717 317 Y HA 0.136 4.688 4.550 0.003 0.000 0.250 317 Y C -0.005 175.923 175.900 0.046 0.000 1.149 317 Y CA -0.627 57.504 58.100 0.053 0.000 1.211 317 Y CB 0.779 39.317 38.460 0.129 0.000 1.289 317 Y HN -0.164 nan 8.280 nan 0.000 0.552 318 D N 1.392 121.870 120.400 0.130 0.000 2.699 318 D HA -0.193 4.449 4.640 0.003 0.000 0.239 318 D C -0.800 175.566 176.300 0.111 0.000 1.136 318 D CA 0.663 54.713 54.000 0.084 0.000 0.668 318 D CB -1.072 39.755 40.800 0.046 0.000 1.060 318 D HN 0.388 nan 8.370 nan 0.000 0.429 319 I N 0.933 121.592 120.570 0.149 0.000 2.328 319 I HA 0.233 4.405 4.170 0.003 0.000 0.287 319 I C -0.935 175.242 176.117 0.100 0.000 1.012 319 I CA -1.818 59.575 61.300 0.156 0.000 1.195 319 I CB 1.617 39.746 38.000 0.216 0.000 1.350 319 I HN -0.092 nan 8.210 nan 0.000 0.464 320 P HA -0.103 nan 4.420 nan 0.000 0.220 320 P C 0.092 177.271 177.300 -0.200 0.000 1.152 320 P CA 1.199 64.201 63.100 -0.163 0.000 0.812 320 P CB 0.241 31.725 31.700 -0.360 0.000 0.792 321 Y N 1.339 121.674 120.300 0.058 0.000 2.354 321 Y HA 0.397 4.949 4.550 0.003 0.000 0.322 321 Y C -1.616 174.324 175.900 0.067 0.000 1.253 321 Y CA -2.777 55.352 58.100 0.049 0.000 1.272 321 Y CB 0.014 38.492 38.460 0.030 0.000 1.255 321 Y HN -0.071 nan 8.280 nan 0.000 0.500 322 P HA 0.209 nan 4.420 nan 0.000 0.282 322 P C -1.253 176.124 177.300 0.128 0.000 1.249 322 P CA -0.239 62.960 63.100 0.165 0.000 0.806 322 P CB 2.194 33.968 31.700 0.123 0.000 0.984 323 V N 4.316 124.301 119.914 0.119 0.000 2.709 323 V HA 0.474 4.596 4.120 0.003 0.000 0.308 323 V C -0.579 175.464 176.094 -0.086 0.000 1.062 323 V CA -1.005 61.313 62.300 0.029 0.000 0.901 323 V CB 1.974 33.848 31.823 0.085 0.000 1.003 323 V HN 0.534 nan 8.190 nan 0.000 0.425 324 M N 6.240 125.752 119.600 -0.148 0.000 2.318 324 M HA 0.491 4.973 4.480 0.003 0.000 0.347 324 M C -0.817 175.308 176.300 -0.292 0.000 1.175 324 M CA 0.042 55.229 55.300 -0.189 0.000 1.075 324 M CB 1.026 33.530 32.600 -0.161 0.000 1.614 324 M HN 0.943 nan 8.290 nan 0.000 0.456 325 N N 5.238 123.779 118.700 -0.265 0.000 2.454 325 N HA 0.344 5.086 4.740 0.003 0.000 0.291 325 N C -2.271 173.234 175.510 -0.009 0.000 1.079 325 N CA -0.612 52.286 53.050 -0.253 0.000 0.893 325 N CB 1.712 39.914 38.487 -0.474 0.000 1.512 325 N HN 0.605 nan 8.380 nan 0.000 0.497 326 L N 3.266 124.489 121.223 -0.001 0.000 2.346 326 L HA 0.764 5.106 4.340 0.003 0.000 0.276 326 L C -0.636 176.333 176.870 0.165 0.000 1.006 326 L CA -0.220 54.686 54.840 0.110 0.000 0.817 326 L CB 1.090 43.145 42.059 -0.006 0.000 1.272 326 L HN 0.760 nan 8.230 nan 0.000 0.421 327 G N 5.894 114.819 108.800 0.209 0.000 2.702 327 G HA2 0.453 4.415 3.960 0.003 0.000 0.295 327 G HA3 0.453 4.415 3.960 0.003 0.000 0.295 327 G C -1.492 173.509 174.900 0.167 0.000 1.446 327 G CA -0.367 44.872 45.100 0.232 0.000 0.983 327 G HN 0.478 nan 8.290 nan 0.000 0.520 328 L N 2.683 123.998 121.223 0.153 0.000 2.325 328 L HA 0.791 5.133 4.340 0.003 0.000 0.279 328 L C 0.561 177.488 176.870 0.094 0.000 1.054 328 L CA -0.323 54.549 54.840 0.054 0.000 0.804 328 L CB 1.352 43.399 42.059 -0.020 0.000 1.200 328 L HN 0.515 nan 8.230 nan 0.000 0.436 329 G N 3.566 112.385 108.800 0.031 0.000 2.356 329 G HA2 0.442 4.404 3.960 0.003 0.000 0.312 329 G HA3 0.442 4.404 3.960 0.003 0.000 0.312 329 G C 0.801 175.720 174.900 0.031 0.000 1.096 329 G CA -0.448 44.691 45.100 0.064 0.000 0.950 329 G HN 0.583 nan 8.290 nan 0.000 0.428 330 V N 3.236 123.208 119.914 0.097 0.000 2.214 330 V HA -0.231 3.891 4.120 0.003 0.000 0.247 330 V C 2.738 178.808 176.094 -0.041 0.000 1.051 330 V CA 2.463 64.772 62.300 0.015 0.000 1.003 330 V CB -0.679 31.165 31.823 0.035 0.000 0.635 330 V HN 0.717 nan 8.190 nan 0.000 0.447 331 E N -0.113 120.082 120.200 -0.008 0.000 2.136 331 E HA -0.316 4.036 4.350 0.003 0.000 0.208 331 E C 2.209 178.776 176.600 -0.055 0.000 1.035 331 E CA 2.292 58.660 56.400 -0.054 0.000 0.838 331 E CB -0.447 29.250 29.700 -0.004 0.000 0.748 331 E HN 0.546 nan 8.360 nan 0.000 0.459 332 R N 0.406 120.886 120.500 -0.035 0.000 2.075 332 R HA -0.104 4.238 4.340 0.003 0.000 0.230 332 R C 2.421 178.696 176.300 -0.043 0.000 1.140 332 R CA 1.477 57.559 56.100 -0.030 0.000 0.928 332 R CB -0.626 29.647 30.300 -0.044 0.000 0.834 332 R HN 0.262 nan 8.270 nan 0.000 0.429 333 L N 0.491 121.668 121.223 -0.077 0.000 2.051 333 L HA -0.273 4.068 4.340 0.003 0.000 0.214 333 L C 2.473 179.317 176.870 -0.044 0.000 1.076 333 L CA 1.805 56.586 54.840 -0.098 0.000 0.758 333 L CB -0.563 41.354 42.059 -0.237 0.000 0.890 333 L HN 0.517 nan 8.230 nan 0.000 0.433 334 A N -0.300 122.491 122.820 -0.048 0.000 1.851 334 A HA -0.295 4.027 4.320 0.003 0.000 0.216 334 A C 2.188 179.816 177.584 0.074 0.000 1.195 334 A CA 2.070 54.101 52.037 -0.010 0.000 0.622 334 A CB -0.594 18.297 19.000 -0.182 0.000 0.831 334 A HN 0.463 nan 8.150 nan 0.000 0.444 335 M N -0.725 118.881 119.600 0.009 0.000 2.116 335 M HA -0.226 4.256 4.480 0.003 0.000 0.255 335 M C 2.183 178.566 176.300 0.137 0.000 1.075 335 M CA 1.804 57.163 55.300 0.098 0.000 1.087 335 M CB -0.793 31.856 32.600 0.081 0.000 1.340 335 M HN 0.450 nan 8.290 nan 0.000 0.402 336 I N 0.307 120.900 120.570 0.038 0.000 2.133 336 I HA -0.295 3.877 4.170 0.003 0.000 0.238 336 I C 2.286 178.338 176.117 -0.109 0.000 1.074 336 I CA 1.321 62.580 61.300 -0.067 0.000 1.342 336 I CB -0.442 37.443 38.000 -0.193 0.000 1.053 336 I HN 0.280 nan 8.210 nan 0.000 0.404 337 L N -0.633 120.541 121.223 -0.081 0.000 2.187 337 L HA -0.213 4.129 4.340 0.003 0.000 0.213 337 L C 1.545 178.209 176.870 -0.343 0.000 1.100 337 L CA 1.447 56.178 54.840 -0.182 0.000 0.765 337 L CB -0.583 41.452 42.059 -0.040 0.000 0.904 337 L HN 0.295 nan 8.230 nan 0.000 0.437 338 Y N -0.363 119.967 120.300 0.050 0.000 2.584 338 Y HA 0.398 4.950 4.550 0.003 0.000 0.254 338 Y C 1.325 177.331 175.900 0.177 0.000 1.177 338 Y CA -0.500 57.685 58.100 0.142 0.000 1.216 338 Y CB 0.185 38.767 38.460 0.204 0.000 1.172 338 Y HN 0.111 nan 8.280 nan 0.000 0.529 339 G N 0.987 109.892 108.800 0.175 0.000 2.392 339 G HA2 -0.297 3.665 3.960 0.003 0.000 0.256 339 G HA3 -0.297 3.665 3.960 0.003 0.000 0.256 339 G C -1.073 173.794 174.900 -0.054 0.000 0.920 339 G CA -0.117 45.009 45.100 0.043 0.000 1.316 339 G HN 0.324 nan 8.290 nan 0.000 0.416 340 Y N 0.109 120.426 120.300 0.028 0.000 2.504 340 Y HA 0.457 5.009 4.550 0.003 0.000 0.344 340 Y C 0.690 176.611 175.900 0.034 0.000 1.023 340 Y CA -1.104 57.011 58.100 0.025 0.000 1.020 340 Y CB 2.021 40.488 38.460 0.011 0.000 1.282 340 Y HN 0.232 nan 8.280 nan 0.000 0.454 341 D N -0.283 120.214 120.400 0.162 0.000 2.338 341 D HA -0.022 4.620 4.640 0.003 0.000 0.224 341 D C -0.218 176.156 176.300 0.123 0.000 0.967 341 D CA 1.066 55.136 54.000 0.117 0.000 0.896 341 D CB 0.345 41.183 40.800 0.063 0.000 1.028 341 D HN 0.408 nan 8.370 nan 0.000 0.493 342 D N 0.511 120.992 120.400 0.135 0.000 2.373 342 D HA 0.102 4.744 4.640 0.003 0.000 0.227 342 D C 1.466 177.828 176.300 0.105 0.000 1.091 342 D CA -0.385 53.685 54.000 0.117 0.000 0.840 342 D CB 1.588 42.460 40.800 0.120 0.000 1.060 342 D HN -0.269 nan 8.370 nan 0.000 0.502 343 V N 5.762 125.720 119.914 0.074 0.000 2.223 343 V HA -0.394 3.728 4.120 0.003 0.000 0.253 343 V C 2.402 178.501 176.094 0.009 0.000 1.061 343 V CA 2.310 64.628 62.300 0.031 0.000 1.035 343 V CB -0.761 31.086 31.823 0.041 0.000 0.653 343 V HN 0.638 nan 8.190 nan 0.000 0.454 344 R N 0.234 120.763 120.500 0.048 0.000 2.140 344 R HA -0.252 4.090 4.340 0.003 0.000 0.250 344 R C 2.337 178.508 176.300 -0.215 0.000 1.150 344 R CA 2.108 58.210 56.100 0.003 0.000 0.966 344 R CB -0.502 29.890 30.300 0.153 0.000 0.869 344 R HN 0.559 nan 8.270 nan 0.000 0.445 345 K N -0.284 120.076 120.400 -0.066 0.000 2.217 345 K HA -0.009 4.313 4.320 0.003 0.000 0.202 345 K C 2.110 178.728 176.600 0.029 0.000 1.051 345 K CA 0.761 57.040 56.287 -0.013 0.000 0.952 345 K CB -0.059 32.535 32.500 0.157 0.000 0.736 345 K HN 0.150 nan 8.250 nan 0.000 0.453 346 M N 1.060 120.643 119.600 -0.028 0.000 2.077 346 M HA -0.112 4.369 4.480 0.003 0.000 0.261 346 M C 2.179 178.264 176.300 -0.359 0.000 1.070 346 M CA 1.699 56.777 55.300 -0.370 0.000 1.125 346 M CB -0.303 32.001 32.600 -0.493 0.000 1.339 346 M HN 0.071 nan 8.290 nan 0.000 0.409 347 V N -0.434 119.330 119.914 -0.250 0.000 2.446 347 V HA -0.141 3.981 4.120 0.003 0.000 0.244 347 V C 0.356 176.187 176.094 -0.438 0.000 1.039 347 V CA 0.994 63.117 62.300 -0.294 0.000 1.045 347 V CB -0.486 31.036 31.823 -0.501 0.000 0.681 347 V HN 0.467 nan 8.190 nan 0.000 0.459 348 Y N 1.926 122.138 120.300 -0.148 0.000 2.724 348 Y HA 0.455 5.007 4.550 0.003 0.000 0.370 348 Y C -1.387 174.416 175.900 -0.163 0.000 0.978 348 Y CA -2.317 55.691 58.100 -0.155 0.000 1.443 348 Y CB -0.017 38.343 38.460 -0.167 0.000 1.386 348 Y HN 0.317 nan 8.280 nan 0.000 0.557 349 P HA -0.238 nan 4.420 nan 0.000 0.214 349 P C 0.839 178.227 177.300 0.146 0.000 1.163 349 P CA 1.688 64.847 63.100 0.098 0.000 0.883 349 P CB 0.580 32.355 31.700 0.125 0.000 0.788 350 Q N 0.065 119.936 119.800 0.119 0.000 2.096 350 Q HA -0.164 4.178 4.340 0.003 0.000 0.208 350 Q C 2.457 178.524 176.000 0.111 0.000 0.993 350 Q CA 1.630 57.487 55.803 0.091 0.000 0.862 350 Q CB -1.290 27.484 28.738 0.060 0.000 0.915 350 Q HN 0.312 nan 8.270 nan 0.000 0.416 351 I N -0.252 120.424 120.570 0.177 0.000 2.226 351 I HA -0.253 3.919 4.170 0.003 0.000 0.245 351 I C 1.229 177.529 176.117 0.305 0.000 1.100 351 I CA 1.187 62.620 61.300 0.221 0.000 1.374 351 I CB -0.274 37.898 38.000 0.286 0.000 1.057 351 I HN 0.366 nan 8.210 nan 0.000 0.413 352 H N 0.819 119.961 119.070 0.120 0.000 2.708 352 H HA 0.152 4.710 4.556 0.003 0.000 0.309 352 H C 1.315 176.769 175.328 0.210 0.000 1.084 352 H CA 0.118 56.255 56.048 0.148 0.000 1.165 352 H CB -0.310 29.537 29.762 0.143 0.000 1.388 352 H HN 0.470 nan 8.280 nan 0.000 0.553 353 G N 2.077 111.062 108.800 0.308 0.000 2.439 353 G HA2 -0.319 3.643 3.960 0.003 0.000 0.305 353 G HA3 -0.319 3.643 3.960 0.003 0.000 0.305 353 G C 0.621 175.791 174.900 0.451 0.000 0.966 353 G CA 0.289 45.619 45.100 0.383 0.000 0.890 353 G HN 0.478 nan 8.290 nan 0.000 0.513 354 E N -0.158 120.225 120.200 0.305 0.000 2.303 354 E HA 0.153 4.505 4.350 0.003 0.000 0.211 354 E C 1.645 178.381 176.600 0.227 0.000 1.223 354 E CA -0.135 56.419 56.400 0.256 0.000 1.344 354 E CB -0.282 29.544 29.700 0.211 0.000 1.299 354 E HN 0.870 nan 8.360 nan 0.000 0.441 355 I N -1.519 119.210 120.570 0.265 0.000 2.764 355 I HA 0.490 4.662 4.170 0.003 0.000 0.294 355 I C 0.003 176.298 176.117 0.296 0.000 1.045 355 I CA -0.760 60.670 61.300 0.216 0.000 1.340 355 I CB 0.945 39.040 38.000 0.157 0.000 1.436 355 I HN -0.258 nan 8.210 nan 0.000 0.567 356 K N 4.565 125.082 120.400 0.194 0.000 2.568 356 K HA 0.669 4.991 4.320 0.003 0.000 0.273 356 K C -2.203 174.350 176.600 -0.077 0.000 0.951 356 K CA -0.600 55.801 56.287 0.190 0.000 0.854 356 K CB 1.780 34.360 32.500 0.134 0.000 1.424 356 K HN 0.807 nan 8.250 nan 0.000 0.427 357 L N 3.380 124.493 121.223 -0.184 0.000 2.446 357 L HA 0.396 4.738 4.340 0.003 0.000 0.268 357 L C -0.193 176.601 176.870 -0.126 0.000 0.975 357 L CA -1.080 53.565 54.840 -0.325 0.000 0.848 357 L CB 1.924 43.524 42.059 -0.766 0.000 1.225 357 L HN 0.945 nan 8.230 nan 0.000 0.410 358 S N 0.194 115.846 115.700 -0.079 0.000 2.580 358 S HA 0.013 4.485 4.470 0.003 0.000 0.261 358 S C 0.705 175.276 174.600 -0.048 0.000 1.366 358 S CA -0.294 57.882 58.200 -0.040 0.000 0.996 358 S CB 0.954 64.142 63.200 -0.020 0.000 0.902 358 S HN 0.588 nan 8.310 nan 0.000 0.566 359 D N 0.554 120.932 120.400 -0.037 0.000 2.106 359 D HA -0.122 4.520 4.640 0.003 0.000 0.191 359 D C 1.841 178.112 176.300 -0.048 0.000 0.997 359 D CA 1.238 55.215 54.000 -0.040 0.000 0.834 359 D CB -0.646 40.135 40.800 -0.032 0.000 0.956 359 D HN 0.450 nan 8.370 nan 0.000 0.448 360 L N 1.306 122.507 121.223 -0.035 0.000 2.089 360 L HA -0.195 4.147 4.340 0.003 0.000 0.213 360 L C 1.440 178.259 176.870 -0.086 0.000 1.079 360 L CA 1.857 56.668 54.840 -0.049 0.000 0.758 360 L CB -0.505 41.553 42.059 -0.002 0.000 0.891 360 L HN -0.067 nan 8.230 nan 0.000 0.433 361 D N -0.830 119.520 120.400 -0.084 0.000 2.183 361 D HA -0.109 4.533 4.640 0.003 0.000 0.203 361 D C 2.297 178.515 176.300 -0.135 0.000 0.969 361 D CA 1.435 55.365 54.000 -0.116 0.000 0.842 361 D CB 0.157 40.875 40.800 -0.138 0.000 0.957 361 D HN 0.450 nan 8.370 nan 0.000 0.484 362 I N 1.253 121.753 120.570 -0.116 0.000 2.193 362 I HA -0.204 3.968 4.170 0.003 0.000 0.240 362 I C 2.633 178.686 176.117 -0.108 0.000 1.084 362 I CA 0.756 61.996 61.300 -0.099 0.000 1.365 362 I CB -0.266 37.702 38.000 -0.052 0.000 1.064 362 I HN -0.114 nan 8.210 nan 0.000 0.410 363 A N 1.157 123.914 122.820 -0.105 0.000 1.903 363 A HA -0.331 3.991 4.320 0.003 0.000 0.219 363 A C 2.359 179.851 177.584 -0.153 0.000 1.191 363 A CA 2.514 54.479 52.037 -0.120 0.000 0.638 363 A CB -0.838 18.089 19.000 -0.121 0.000 0.823 363 A HN 0.411 nan 8.150 nan 0.000 0.451 364 R N -0.395 120.002 120.500 -0.171 0.000 2.159 364 R HA -0.119 4.223 4.340 0.003 0.000 0.237 364 R C 1.326 177.524 176.300 -0.170 0.000 1.131 364 R CA 1.631 57.620 56.100 -0.185 0.000 0.982 364 R CB -0.135 30.061 30.300 -0.172 0.000 0.868 364 R HN 0.468 nan 8.270 nan 0.000 0.453 365 E N 0.130 120.232 120.200 -0.163 0.000 2.489 365 E HA 0.041 4.392 4.350 0.003 0.000 0.193 365 E C -0.075 176.393 176.600 -0.219 0.000 1.057 365 E CA 0.231 56.525 56.400 -0.176 0.000 0.866 365 E CB 0.325 29.935 29.700 -0.149 0.000 0.916 365 E HN 0.435 nan 8.360 nan 0.000 0.500 366 I N 2.578 123.031 120.570 -0.195 0.000 2.269 366 I HA 0.053 4.225 4.170 0.003 0.000 0.293 366 I C 0.331 176.315 176.117 -0.221 0.000 1.106 366 I CA -0.195 60.984 61.300 -0.203 0.000 1.248 366 I CB 0.261 38.181 38.000 -0.132 0.000 1.444 366 I HN -0.338 nan 8.210 nan 0.000 0.497 367 K N 4.218 124.405 120.400 -0.356 0.000 2.419 367 K HA 0.571 4.893 4.320 0.003 0.000 0.246 367 K C -0.632 175.944 176.600 -0.039 0.000 1.037 367 K CA -0.569 55.566 56.287 -0.253 0.000 0.982 367 K CB 1.084 33.360 32.500 -0.373 0.000 1.283 367 K HN 0.153 nan 8.250 nan 0.000 0.500 368 V N 2.351 122.312 119.914 0.077 0.000 2.326 368 V HA 0.126 4.248 4.120 0.003 0.000 0.281 368 V C 0.890 177.068 176.094 0.139 0.000 1.015 368 V CA -0.542 61.809 62.300 0.085 0.000 0.823 368 V CB 1.138 32.920 31.823 -0.068 0.000 1.009 368 V HN 0.641 nan 8.190 nan 0.000 0.436 369 K N 4.239 124.699 120.400 0.099 0.000 1.975 369 K HA -0.123 4.199 4.320 0.003 0.000 0.225 369 K C 0.809 177.282 176.600 -0.212 0.000 1.050 369 K CA 1.767 57.909 56.287 -0.242 0.000 0.992 369 K CB 0.065 32.355 32.500 -0.350 0.000 0.738 369 K HN 0.593 nan 8.250 nan 0.000 0.446 370 E N 0.839 120.907 120.200 -0.220 0.000 2.105 370 E HA 0.169 4.520 4.350 0.003 0.000 0.285 370 E C -1.062 175.513 176.600 -0.041 0.000 1.055 370 E CA -0.192 56.113 56.400 -0.159 0.000 0.843 370 E CB 1.320 30.870 29.700 -0.250 0.000 1.067 370 E HN 0.059 nan 8.360 nan 0.000 0.398 371 V N 5.408 125.303 119.914 -0.032 0.000 2.577 371 V HA 0.242 4.364 4.120 0.003 0.000 0.303 371 V C -2.266 173.836 176.094 0.013 0.000 1.042 371 V CA -2.252 60.042 62.300 -0.009 0.000 0.872 371 V CB 2.041 33.817 31.823 -0.078 0.000 0.998 371 V HN 0.488 nan 8.190 nan 0.000 0.423 372 P HA -0.000 nan 4.420 nan 0.000 0.261 372 P C 0.099 177.404 177.300 0.009 0.000 1.173 372 P CA 0.453 63.575 63.100 0.036 0.000 0.760 372 P CB 0.561 32.298 31.700 0.062 0.000 0.783 373 Q N 1.251 121.051 119.800 -0.001 0.000 2.384 373 Q HA 0.088 4.430 4.340 0.003 0.000 0.207 373 Q C 0.043 176.039 176.000 -0.006 0.000 0.904 373 Q CA 0.973 56.772 55.803 -0.007 0.000 0.933 373 Q CB 0.321 29.053 28.738 -0.010 0.000 1.077 373 Q HN 0.394 nan 8.270 nan 0.000 0.522 374 T N -0.486 114.063 114.554 -0.008 0.000 2.859 374 T HA 0.511 4.863 4.350 0.003 0.000 0.281 374 T C 0.780 175.473 174.700 -0.011 0.000 1.005 374 T CA 0.019 62.114 62.100 -0.009 0.000 1.025 374 T CB 1.643 70.504 68.868 -0.012 0.000 0.977 374 T HN 0.147 nan 8.240 nan 0.000 0.458 375 A N 2.418 125.236 122.820 -0.003 0.000 2.084 375 A HA -0.074 4.248 4.320 0.003 0.000 0.221 375 A C 2.087 179.663 177.584 -0.014 0.000 1.161 375 A CA 1.497 53.535 52.037 0.001 0.000 0.653 375 A CB -0.810 18.198 19.000 0.013 0.000 0.802 375 A HN 0.655 nan 8.150 nan 0.000 0.457 376 V N -0.528 119.366 119.914 -0.032 0.000 2.302 376 V HA -0.069 4.053 4.120 0.003 0.000 0.243 376 V C 2.866 178.845 176.094 -0.191 0.000 1.036 376 V CA 1.548 63.795 62.300 -0.088 0.000 1.020 376 V CB -1.637 30.154 31.823 -0.053 0.000 0.657 376 V HN 0.549 nan 8.190 nan 0.000 0.453 377 G N 0.716 109.438 108.800 -0.130 0.000 2.574 377 G HA2 -0.306 3.656 3.960 0.003 0.000 0.220 377 G HA3 -0.306 3.656 3.960 0.003 0.000 0.220 377 G C 1.565 176.398 174.900 -0.112 0.000 1.173 377 G CA 1.623 46.646 45.100 -0.127 0.000 0.772 377 G HN 0.436 nan 8.290 nan 0.000 0.585 378 L N 0.001 121.201 121.223 -0.038 0.000 1.978 378 L HA -0.206 4.136 4.340 0.003 0.000 0.218 378 L C 3.032 179.876 176.870 -0.044 0.000 1.075 378 L CA 2.121 56.975 54.840 0.023 0.000 0.767 378 L CB -0.564 41.526 42.059 0.053 0.000 0.890 378 L HN 0.236 nan 8.230 nan 0.000 0.434 379 K N 0.106 120.450 120.400 -0.094 0.000 2.074 379 K HA -0.197 4.124 4.320 0.003 0.000 0.209 379 K C 2.034 178.501 176.600 -0.222 0.000 1.048 379 K CA 1.541 57.763 56.287 -0.107 0.000 0.926 379 K CB -0.328 32.130 32.500 -0.071 0.000 0.713 379 K HN 0.272 nan 8.250 nan 0.000 0.444 380 I N 1.010 121.299 120.570 -0.468 0.000 2.087 380 I HA -0.364 3.808 4.170 0.003 0.000 0.240 380 I C 2.591 178.594 176.117 -0.192 0.000 1.054 380 I CA 1.583 62.584 61.300 -0.498 0.000 1.311 380 I CB -0.571 37.138 38.000 -0.486 0.000 1.024 380 I HN 0.209 nan 8.210 nan 0.000 0.402 381 A N -0.007 122.716 122.820 -0.162 0.000 1.858 381 A HA -0.299 4.023 4.320 0.003 0.000 0.216 381 A C 2.304 179.797 177.584 -0.151 0.000 1.190 381 A CA 1.935 53.873 52.037 -0.165 0.000 0.617 381 A CB -0.921 17.922 19.000 -0.263 0.000 0.827 381 A HN 0.536 nan 8.150 nan 0.000 0.443 382 Q N 0.379 120.108 119.800 -0.119 0.000 2.156 382 Q HA -0.263 4.079 4.340 0.003 0.000 0.211 382 Q C 2.187 178.179 176.000 -0.014 0.000 0.995 382 Q CA 2.869 58.639 55.803 -0.055 0.000 0.877 382 Q CB -0.225 28.516 28.738 0.004 0.000 0.920 382 Q HN 0.810 nan 8.270 nan 0.000 0.416 383 S N -0.136 115.569 115.700 0.009 0.000 2.362 383 S HA -0.088 4.384 4.470 0.003 0.000 0.221 383 S C 1.932 176.571 174.600 0.065 0.000 1.032 383 S CA 0.963 59.202 58.200 0.064 0.000 0.973 383 S CB -0.655 62.628 63.200 0.139 0.000 0.849 383 S HN 0.474 nan 8.310 nan 0.000 0.465 384 I N 1.745 122.344 120.570 0.049 0.000 2.300 384 I HA -0.191 3.981 4.170 0.003 0.000 0.252 384 I C 2.292 178.459 176.117 0.083 0.000 1.119 384 I CA 1.113 62.461 61.300 0.082 0.000 1.384 384 I CB -0.546 37.498 38.000 0.073 0.000 1.062 384 I HN 0.232 nan 8.210 nan 0.000 0.426 385 V N 0.165 120.103 119.914 0.041 0.000 2.300 385 V HA -0.205 3.917 4.120 0.003 0.000 0.241 385 V C 2.439 178.562 176.094 0.047 0.000 1.034 385 V CA 1.768 64.099 62.300 0.051 0.000 1.021 385 V CB -0.578 31.252 31.823 0.011 0.000 0.662 385 V HN 0.329 nan 8.190 nan 0.000 0.458 386 E N 1.209 121.428 120.200 0.031 0.000 2.164 386 E HA -0.303 4.049 4.350 0.003 0.000 0.206 386 E C 2.162 178.752 176.600 -0.016 0.000 1.032 386 E CA 2.674 59.084 56.400 0.015 0.000 0.832 386 E CB -0.437 29.281 29.700 0.030 0.000 0.742 386 E HN 0.789 nan 8.360 nan 0.000 0.460 387 T N -2.885 111.679 114.554 0.016 0.000 2.939 387 T HA 0.189 4.541 4.350 0.003 0.000 0.254 387 T C 2.041 176.715 174.700 -0.044 0.000 1.041 387 T CA 1.041 63.135 62.100 -0.010 0.000 1.142 387 T CB -0.582 68.370 68.868 0.140 0.000 0.874 387 T HN 0.197 nan 8.240 nan 0.000 0.452 388 A N 1.705 124.549 122.820 0.039 0.000 2.076 388 A HA -0.092 4.230 4.320 0.003 0.000 0.220 388 A C 2.244 179.846 177.584 0.031 0.000 1.160 388 A CA 1.641 53.703 52.037 0.043 0.000 0.653 388 A CB -0.660 18.402 19.000 0.103 0.000 0.801 388 A HN 0.726 nan 8.150 nan 0.000 0.455 389 E N -0.215 120.010 120.200 0.041 0.000 2.033 389 E HA -0.123 4.229 4.350 0.003 0.000 0.189 389 E C 2.024 178.591 176.600 -0.055 0.000 0.979 389 E CA 1.094 57.542 56.400 0.080 0.000 0.802 389 E CB -0.134 29.596 29.700 0.050 0.000 0.763 389 E HN 0.589 nan 8.360 nan 0.000 0.449 390 K N 0.543 120.816 120.400 -0.212 0.000 1.978 390 K HA -0.096 4.226 4.320 0.003 0.000 0.214 390 K C 0.879 177.222 176.600 -0.427 0.000 1.049 390 K CA 1.046 57.104 56.287 -0.381 0.000 0.939 390 K CB -0.309 31.800 32.500 -0.651 0.000 0.721 390 K HN 0.232 nan 8.250 nan 0.000 0.441 391 H N -0.009 118.868 119.070 -0.322 0.000 3.045 391 H HA 0.240 4.798 4.556 0.003 0.000 0.254 391 H C 0.394 175.559 175.328 -0.271 0.000 1.747 391 H CA 0.028 55.800 56.048 -0.460 0.000 1.444 391 H CB 0.338 29.353 29.762 -1.245 0.000 1.778 391 H HN 0.313 nan 8.280 nan 0.000 0.544 392 A N 1.365 124.112 122.820 -0.122 0.000 2.108 392 A HA 0.079 4.401 4.320 0.003 0.000 0.206 392 A C 1.260 178.767 177.584 -0.129 0.000 1.212 392 A CA -0.023 51.895 52.037 -0.198 0.000 0.843 392 A CB 0.531 19.393 19.000 -0.230 0.000 0.902 392 A HN 0.318 nan 8.150 nan 0.000 0.477 393 S N 1.814 117.486 115.700 -0.047 0.000 2.438 393 S HA 0.248 4.720 4.470 0.003 0.000 0.227 393 S C -0.754 173.861 174.600 0.024 0.000 1.265 393 S CA -0.381 57.809 58.200 -0.017 0.000 1.265 393 S CB 0.010 63.206 63.200 -0.007 0.000 0.987 393 S HN 0.393 nan 8.310 nan 0.000 0.502 394 E N 2.850 123.085 120.200 0.059 0.000 2.073 394 E HA 0.280 4.632 4.350 0.003 0.000 0.269 394 E C -2.748 173.889 176.600 0.062 0.000 0.917 394 E CA -2.717 53.750 56.400 0.112 0.000 0.757 394 E CB 0.871 30.744 29.700 0.289 0.000 1.111 394 E HN 0.121 nan 8.360 nan 0.000 0.410 395 P HA -0.084 nan 4.420 nan 0.000 0.259 395 P C -0.422 176.869 177.300 -0.015 0.000 1.163 395 P CA 0.667 63.765 63.100 -0.002 0.000 0.760 395 P CB 0.446 32.142 31.700 -0.007 0.000 0.762 396 S N 5.306 120.989 115.700 -0.028 0.000 2.576 396 S HA 0.262 4.734 4.470 0.003 0.000 0.276 396 S C -1.789 172.781 174.600 -0.050 0.000 1.339 396 S CA -0.747 57.428 58.200 -0.042 0.000 1.039 396 S CB -0.041 63.129 63.200 -0.050 0.000 0.902 396 S HN 0.365 nan 8.310 nan 0.000 0.516 397 P HA 0.585 nan 4.420 nan 0.000 0.318 397 P C -0.420 176.817 177.300 -0.106 0.000 1.309 397 P CA -0.386 62.670 63.100 -0.073 0.000 0.736 397 P CB 0.341 31.997 31.700 -0.074 0.000 1.440 398 C N -5.500 113.707 119.300 -0.155 0.000 2.984 398 C HA 0.650 5.112 4.460 0.003 0.000 0.279 398 C C -1.322 173.455 174.990 -0.355 0.000 1.256 398 C CA -0.384 58.462 59.018 -0.286 0.000 1.167 398 C CB -0.182 27.360 27.740 -0.330 0.000 1.358 398 C HN 0.713 nan 8.230 nan 0.000 0.417 399 S N -0.447 114.858 115.700 -0.659 0.000 2.586 399 S HA 0.837 5.309 4.470 0.003 0.000 0.277 399 S C -2.066 171.982 174.600 -0.919 0.000 1.131 399 S CA -0.369 57.499 58.200 -0.552 0.000 0.848 399 S CB 1.079 64.052 63.200 -0.377 0.000 1.091 399 S HN 1.443 nan 8.310 nan 0.000 0.453 400 F N 1.537 121.447 119.950 -0.067 0.000 2.631 400 F HA 0.607 5.136 4.527 0.003 0.000 0.308 400 F C -0.630 175.270 175.800 0.166 0.000 1.097 400 F CA -0.881 57.102 58.000 -0.029 0.000 0.952 400 F CB 1.443 40.421 39.000 -0.037 0.000 1.307 400 F HN 0.517 nan 8.300 nan 0.000 0.450 401 L N 2.206 123.673 121.223 0.406 0.000 2.349 401 L HA 0.738 5.079 4.340 0.003 0.000 0.275 401 L C 0.155 177.242 176.870 0.363 0.000 1.115 401 L CA 0.357 55.498 54.840 0.500 0.000 0.820 401 L CB 0.824 43.099 42.059 0.360 0.000 1.135 401 L HN 0.790 nan 8.230 nan 0.000 0.445 402 A N 4.870 127.861 122.820 0.286 0.000 2.050 402 A HA 0.350 4.672 4.320 0.003 0.000 0.214 402 A C 0.027 177.739 177.584 0.214 0.000 1.577 402 A CA 0.186 52.353 52.037 0.217 0.000 0.752 402 A CB -0.212 18.903 19.000 0.192 0.000 1.220 402 A HN 0.651 nan 8.150 nan 0.000 0.543 403 F N -0.138 119.792 119.950 -0.032 0.000 2.569 403 F HA 0.643 5.171 4.527 0.002 0.000 0.312 403 F C -1.221 174.531 175.800 -0.080 0.000 1.109 403 F CA -0.734 57.244 58.000 -0.038 0.000 0.919 403 F CB 2.041 41.020 39.000 -0.034 0.000 1.211 403 F HN 0.118 nan 8.300 nan 0.000 0.446 404 E N 4.001 123.672 120.200 -0.881 0.000 2.402 404 E HA 0.641 4.993 4.350 0.003 0.000 0.244 404 E C -0.877 175.174 176.600 -0.914 0.000 0.945 404 E CA -0.329 55.684 56.400 -0.646 0.000 0.774 404 E CB 0.985 30.507 29.700 -0.296 0.000 1.296 404 E HN 0.965 nan 8.360 nan 0.000 0.414 405 G N 2.142 110.448 108.800 -0.823 0.000 2.682 405 G HA2 0.382 4.344 3.960 0.003 0.000 0.303 405 G HA3 0.382 4.344 3.960 0.003 0.000 0.303 405 G C -1.319 173.599 174.900 0.030 0.000 1.341 405 G CA -0.787 44.081 45.100 -0.387 0.000 0.784 405 G HN 0.342 nan 8.290 nan 0.000 0.497 406 E N -0.240 120.021 120.200 0.103 0.000 2.175 406 E HA 0.571 4.923 4.350 0.003 0.000 0.278 406 E C -0.845 175.836 176.600 0.134 0.000 0.969 406 E CA -0.601 55.859 56.400 0.100 0.000 0.796 406 E CB 1.336 31.069 29.700 0.054 0.000 1.104 406 E HN 0.455 nan 8.360 nan 0.000 0.395 407 M N 5.998 125.660 119.600 0.103 0.000 2.093 407 M HA 0.253 4.735 4.480 0.003 0.000 0.297 407 M C -1.067 175.259 176.300 0.044 0.000 0.938 407 M CA -0.294 55.050 55.300 0.073 0.000 0.920 407 M CB 0.723 33.361 32.600 0.063 0.000 1.517 407 M HN 0.850 nan 8.290 nan 0.000 0.427 408 M N 3.264 122.884 119.600 0.034 0.000 2.818 408 M HA -0.166 4.316 4.480 0.003 0.000 0.204 408 M C 0.572 176.886 176.300 0.024 0.000 0.552 408 M CA 1.468 56.783 55.300 0.024 0.000 0.687 408 M CB -2.343 30.268 32.600 0.018 0.000 2.512 408 M HN 1.129 nan 8.290 nan 0.000 0.563 409 G N 0.132 108.950 108.800 0.029 0.000 2.171 409 G HA2 -0.238 3.724 3.960 0.003 0.000 0.238 409 G HA3 -0.238 3.724 3.960 0.003 0.000 0.238 409 G C -0.127 174.787 174.900 0.023 0.000 1.039 409 G CA 0.172 45.286 45.100 0.024 0.000 0.759 409 G HN 0.613 nan 8.290 nan 0.000 0.501 410 R N 0.039 120.557 120.500 0.029 0.000 2.549 410 R HA 0.218 4.560 4.340 0.003 0.000 0.291 410 R C -0.277 176.044 176.300 0.035 0.000 1.164 410 R CA -1.042 55.074 56.100 0.027 0.000 0.973 410 R CB 0.736 31.050 30.300 0.024 0.000 1.210 410 R HN 0.191 nan 8.270 nan 0.000 0.422 411 N N 1.697 120.412 118.700 0.026 0.000 2.294 411 N HA 0.024 4.766 4.740 0.003 0.000 0.248 411 N C -0.467 175.061 175.510 0.031 0.000 1.242 411 N CA 0.722 53.785 53.050 0.022 0.000 0.848 411 N CB 0.875 39.365 38.487 0.004 0.000 1.084 411 N HN 0.135 nan 8.380 nan 0.000 0.457 412 V N 2.055 121.994 119.914 0.043 0.000 2.971 412 V HA 0.547 4.669 4.120 0.003 0.000 0.309 412 V C -0.357 175.749 176.094 0.019 0.000 1.130 412 V CA -0.968 61.366 62.300 0.057 0.000 0.964 412 V CB 2.577 34.474 31.823 0.123 0.000 1.029 412 V HN 0.751 nan 8.190 nan 0.000 0.427 413 R N 1.881 122.354 120.500 -0.046 0.000 2.510 413 R HA 0.824 5.166 4.340 0.003 0.000 0.294 413 R C -2.038 174.024 176.300 -0.397 0.000 1.056 413 R CA -0.603 55.367 56.100 -0.216 0.000 0.918 413 R CB 1.724 31.877 30.300 -0.244 0.000 1.187 413 R HN 0.357 nan 8.270 nan 0.000 0.437 414 V N 3.521 123.229 119.914 -0.342 0.000 2.547 414 V HA 0.528 4.650 4.120 0.003 0.000 0.299 414 V C -0.975 174.869 176.094 -0.417 0.000 1.040 414 V CA -0.644 61.483 62.300 -0.289 0.000 0.913 414 V CB 1.212 33.016 31.823 -0.033 0.000 0.992 414 V HN 0.600 nan 8.190 nan 0.000 0.449 415 Y N 1.721 122.089 120.300 0.113 0.000 2.545 415 Y HA 0.701 5.253 4.550 0.003 0.000 0.348 415 Y C -0.209 175.764 175.900 0.123 0.000 1.002 415 Y CA -1.206 56.963 58.100 0.115 0.000 1.039 415 Y CB 2.138 40.644 38.460 0.077 0.000 1.271 415 Y HN 0.302 nan 8.280 nan 0.000 0.467 416 V N 3.883 123.993 119.914 0.327 0.000 2.409 416 V HA 0.715 4.837 4.120 0.003 0.000 0.291 416 V C -0.242 175.978 176.094 0.211 0.000 1.020 416 V CA -0.590 61.854 62.300 0.241 0.000 0.848 416 V CB 0.994 32.953 31.823 0.227 0.000 0.990 416 V HN 0.705 nan 8.190 nan 0.000 0.430 417 V N 2.136 122.135 119.914 0.141 0.000 3.149 417 V HA 0.788 4.910 4.120 0.003 0.000 0.310 417 V C -0.911 175.216 176.094 0.055 0.000 1.353 417 V CA -0.823 61.524 62.300 0.078 0.000 1.040 417 V CB 2.415 34.257 31.823 0.030 0.000 1.136 417 V HN 0.714 nan 8.190 nan 0.000 0.477 418 N N -0.402 118.310 118.700 0.019 0.000 2.493 418 N HA 0.291 5.033 4.740 0.003 0.000 0.279 418 N C 0.155 175.659 175.510 -0.010 0.000 1.082 418 N CA -0.277 52.779 53.050 0.010 0.000 0.963 418 N CB 2.577 41.062 38.487 -0.003 0.000 1.627 418 N HN 0.807 nan 8.380 nan 0.000 0.499 419 E N 2.023 122.223 120.200 -0.001 0.000 2.016 419 E HA 0.009 4.361 4.350 0.003 0.000 0.190 419 E C 0.194 176.777 176.600 -0.028 0.000 0.985 419 E CA 0.948 57.342 56.400 -0.009 0.000 0.802 419 E CB -0.242 29.463 29.700 0.009 0.000 0.762 419 E HN 0.627 nan 8.360 nan 0.000 0.448 420 N N 0.943 119.620 118.700 -0.038 0.000 2.207 420 N HA 0.027 4.769 4.740 0.003 0.000 0.223 420 N C 0.268 175.741 175.510 -0.061 0.000 1.339 420 N CA 0.290 53.306 53.050 -0.057 0.000 0.889 420 N CB 0.455 38.888 38.487 -0.090 0.000 1.128 420 N HN 0.065 nan 8.380 nan 0.000 0.456 421 E N -0.576 119.586 120.200 -0.063 0.000 2.440 421 E HA 0.207 4.559 4.350 0.003 0.000 0.263 421 E C -0.833 175.730 176.600 -0.062 0.000 0.938 421 E CA -0.862 55.503 56.400 -0.057 0.000 0.831 421 E CB 1.218 30.890 29.700 -0.047 0.000 1.456 421 E HN 0.665 nan 8.360 nan 0.000 0.427 422 N N -0.330 118.340 118.700 -0.051 0.000 2.754 422 N HA -0.224 4.518 4.740 0.003 0.000 0.248 422 N C -0.816 174.660 175.510 -0.057 0.000 1.093 422 N CA 0.839 53.860 53.050 -0.048 0.000 0.699 422 N CB -0.202 38.258 38.487 -0.046 0.000 1.016 422 N HN 0.465 nan 8.380 nan 0.000 0.552 423 T N -1.362 113.155 114.554 -0.060 0.000 2.606 423 T HA 0.497 4.849 4.350 0.003 0.000 0.280 423 T C -1.622 173.047 174.700 -0.051 0.000 1.074 423 T CA -0.491 61.568 62.100 -0.068 0.000 1.140 423 T CB 1.103 69.905 68.868 -0.110 0.000 1.631 423 T HN 0.186 nan 8.240 nan 0.000 0.464 424 K N 0.566 120.932 120.400 -0.056 0.000 2.400 424 K HA 0.537 4.859 4.320 0.003 0.000 0.246 424 K C 0.505 177.079 176.600 -0.043 0.000 0.995 424 K CA -0.834 55.428 56.287 -0.041 0.000 0.840 424 K CB 1.801 34.272 32.500 -0.048 0.000 1.293 424 K HN 0.299 nan 8.250 nan 0.000 0.445 425 L N 0.761 121.974 121.223 -0.016 0.000 1.997 425 L HA -0.162 4.180 4.340 0.003 0.000 0.216 425 L C -0.009 176.833 176.870 -0.047 0.000 1.074 425 L CA 1.991 56.834 54.840 0.004 0.000 0.763 425 L CB -0.052 42.053 42.059 0.076 0.000 0.890 425 L HN 0.651 nan 8.230 nan 0.000 0.434 426 C N -0.530 118.687 119.300 -0.139 0.000 2.563 426 C HA 0.703 5.165 4.460 0.003 0.000 0.314 426 C C 0.825 175.753 174.990 -0.103 0.000 1.199 426 C CA -1.223 57.702 59.018 -0.156 0.000 1.564 426 C CB 0.435 27.962 27.740 -0.356 0.000 2.173 426 C HN 0.644 nan 8.230 nan 0.000 0.485 427 G N 2.596 111.444 108.800 0.080 0.000 2.720 427 G HA2 0.255 4.217 3.960 0.003 0.000 0.237 427 G HA3 0.255 4.217 3.960 0.003 0.000 0.237 427 G C -1.148 173.846 174.900 0.158 0.000 1.239 427 G CA -0.330 44.877 45.100 0.178 0.000 0.847 427 G HN 0.653 nan 8.290 nan 0.000 0.593 428 P HA 0.080 nan 4.420 nan 0.000 0.252 428 P C 0.507 177.880 177.300 0.121 0.000 1.265 428 P CA 0.993 64.178 63.100 0.142 0.000 0.775 428 P CB 0.400 32.155 31.700 0.091 0.000 1.128 429 A N -0.868 122.014 122.820 0.104 0.000 2.603 429 A HA 0.157 4.479 4.320 0.003 0.000 0.277 429 A C 1.348 178.781 177.584 -0.252 0.000 1.158 429 A CA -0.391 51.570 52.037 -0.127 0.000 0.962 429 A CB -0.672 18.240 19.000 -0.146 0.000 1.189 429 A HN 0.132 nan 8.150 nan 0.000 0.552 430 Y N -1.820 118.391 120.300 -0.148 0.000 2.373 430 Y HA 0.269 4.821 4.550 0.003 0.000 0.293 430 Y C 1.652 177.516 175.900 -0.060 0.000 1.129 430 Y CA 0.786 58.843 58.100 -0.071 0.000 1.226 430 Y CB -0.646 37.802 38.460 -0.019 0.000 1.000 430 Y HN 0.181 nan 8.280 nan 0.000 0.549 431 A N 0.272 122.509 122.820 -0.972 0.000 2.275 431 A HA 0.152 4.474 4.320 0.003 0.000 0.212 431 A C 0.281 177.655 177.584 -0.349 0.000 1.201 431 A CA -0.331 51.209 52.037 -0.828 0.000 0.843 431 A CB -0.990 17.505 19.000 -0.840 0.000 0.873 431 A HN 0.476 nan 8.150 nan 0.000 0.492 432 N N 1.038 119.502 118.700 -0.393 0.000 2.479 432 N HA 0.323 5.065 4.740 0.003 0.000 0.257 432 N C -0.134 175.438 175.510 0.102 0.000 1.232 432 N CA 0.261 53.164 53.050 -0.244 0.000 0.920 432 N CB 0.538 38.640 38.487 -0.642 0.000 1.105 432 N HN 0.553 nan 8.380 nan 0.000 0.444 433 E N 0.485 120.808 120.200 0.204 0.000 2.277 433 E HA 0.412 4.764 4.350 0.003 0.000 0.266 433 E C -1.357 175.350 176.600 0.178 0.000 0.901 433 E CA -0.866 55.669 56.400 0.226 0.000 0.782 433 E CB 1.253 31.078 29.700 0.210 0.000 1.228 433 E HN 0.194 nan 8.360 nan 0.000 0.424 434 V N 4.150 124.134 119.914 0.117 0.000 2.389 434 V HA 0.230 4.352 4.120 0.003 0.000 0.264 434 V C 0.152 176.231 176.094 -0.025 0.000 1.049 434 V CA -0.388 61.937 62.300 0.043 0.000 0.932 434 V CB 0.285 32.111 31.823 0.005 0.000 1.011 434 V HN 0.462 nan 8.190 nan 0.000 0.475 435 V N 3.596 123.471 119.914 -0.065 0.000 2.769 435 V HA 0.780 4.902 4.120 0.003 0.000 0.312 435 V C -0.450 175.629 176.094 -0.025 0.000 1.061 435 V CA -0.775 61.446 62.300 -0.132 0.000 0.931 435 V CB 2.091 33.670 31.823 -0.407 0.000 1.010 435 V HN 0.390 nan 8.190 nan 0.000 0.433 436 V N 4.881 124.779 119.914 -0.027 0.000 2.370 436 V HA 0.518 4.639 4.120 0.003 0.000 0.283 436 V C -0.784 175.346 176.094 0.060 0.000 1.023 436 V CA -0.317 61.983 62.300 0.000 0.000 0.857 436 V CB 0.911 32.713 31.823 -0.035 0.000 0.985 436 V HN 0.970 nan 8.190 nan 0.000 0.443 437 Y N 3.491 123.731 120.300 -0.099 0.000 2.457 437 Y HA 0.410 4.962 4.550 0.003 0.000 0.343 437 Y C 0.648 176.451 175.900 -0.162 0.000 0.994 437 Y CA -1.147 56.834 58.100 -0.198 0.000 1.031 437 Y CB 1.567 39.729 38.460 -0.496 0.000 1.246 437 Y HN 0.672 nan 8.280 nan 0.000 0.449 438 K N 4.675 124.625 120.400 -0.750 0.000 3.356 438 K HA -0.268 4.054 4.320 0.003 0.000 0.270 438 K C 0.862 177.302 176.600 -0.266 0.000 0.901 438 K CA 1.225 57.166 56.287 -0.576 0.000 0.688 438 K CB -1.582 30.448 32.500 -0.785 0.000 1.460 438 K HN 1.255 nan 8.250 nan 0.000 0.458 439 G N -0.100 108.601 108.800 -0.165 0.000 2.184 439 G HA2 -0.266 3.696 3.960 0.003 0.000 0.264 439 G HA3 -0.266 3.696 3.960 0.003 0.000 0.264 439 G C -0.262 174.573 174.900 -0.108 0.000 0.975 439 G CA 0.557 45.608 45.100 -0.083 0.000 0.642 439 G HN 0.526 nan 8.290 nan 0.000 0.536 440 D N -0.128 120.171 120.400 -0.168 0.000 2.342 440 D HA 0.567 5.209 4.640 0.003 0.000 0.243 440 D C 0.330 176.429 176.300 -0.335 0.000 1.019 440 D CA -0.503 53.315 54.000 -0.304 0.000 0.864 440 D CB 1.630 42.124 40.800 -0.510 0.000 1.315 440 D HN 0.188 nan 8.370 nan 0.000 0.468 441 I N 2.137 122.502 120.570 -0.342 0.000 2.297 441 I HA 0.187 4.359 4.170 0.003 0.000 0.291 441 I C -0.667 175.277 176.117 -0.289 0.000 1.033 441 I CA -0.511 60.655 61.300 -0.223 0.000 1.253 441 I CB 0.247 38.168 38.000 -0.132 0.000 1.396 441 I HN 0.125 nan 8.210 nan 0.000 0.476 442 Y N 3.252 123.538 120.300 -0.024 0.000 2.496 442 Y HA 0.593 5.145 4.550 0.003 0.000 0.331 442 Y C 0.894 176.768 175.900 -0.043 0.000 1.140 442 Y CA -1.040 57.033 58.100 -0.045 0.000 1.166 442 Y CB 2.001 40.406 38.460 -0.091 0.000 1.249 442 Y HN 0.509 nan 8.280 nan 0.000 0.479 443 G N 3.163 112.088 108.800 0.209 0.000 4.487 443 G HA2 0.501 4.463 3.960 0.003 0.000 0.339 443 G HA3 0.501 4.463 3.960 0.003 0.000 0.339 443 G C -0.669 174.343 174.900 0.186 0.000 1.482 443 G CA -0.374 44.888 45.100 0.270 0.000 1.069 443 G HN 0.573 nan 8.290 nan 0.000 0.515 444 I N -1.243 119.326 120.570 -0.002 0.000 2.863 444 I HA 0.837 5.009 4.170 0.003 0.000 0.311 444 I C -2.695 173.469 176.117 0.079 0.000 1.026 444 I CA -3.318 57.901 61.300 -0.136 0.000 1.077 444 I CB 2.976 40.415 38.000 -0.934 0.000 1.262 444 I HN -0.023 nan 8.210 nan 0.000 0.461 445 P HA 0.287 nan 4.420 nan 0.000 0.299 445 P C -1.420 176.028 177.300 0.247 0.000 1.323 445 P CA -0.800 62.403 63.100 0.171 0.000 0.896 445 P CB 1.760 33.515 31.700 0.092 0.000 1.081 446 K N 1.663 122.084 120.400 0.036 0.000 2.395 446 K HA 0.255 4.577 4.320 0.003 0.000 0.283 446 K C -0.242 176.275 176.600 -0.138 0.000 1.068 446 K CA 0.911 57.037 56.287 -0.268 0.000 1.039 446 K CB -0.273 31.996 32.500 -0.384 0.000 0.924 446 K HN 0.504 nan 8.250 nan 0.000 0.468 447 T N 2.787 117.280 114.554 -0.102 0.000 2.853 447 T HA 0.151 4.502 4.350 0.003 0.000 0.311 447 T C 0.076 174.700 174.700 -0.126 0.000 1.307 447 T CA -1.023 61.011 62.100 -0.110 0.000 1.019 447 T CB 1.393 70.180 68.868 -0.135 0.000 1.264 447 T HN 0.262 nan 8.240 nan 0.000 0.497 448 K N 0.835 121.155 120.400 -0.133 0.000 2.585 448 K HA 0.032 4.354 4.320 0.003 0.000 0.194 448 K C 1.740 178.253 176.600 -0.145 0.000 1.037 448 K CA 0.702 56.923 56.287 -0.110 0.000 0.964 448 K CB 0.009 32.452 32.500 -0.095 0.000 0.787 448 K HN 0.432 nan 8.250 nan 0.000 0.488 449 K N -1.272 118.972 120.400 -0.261 0.000 2.323 449 K HA 0.007 4.329 4.320 0.003 0.000 0.197 449 K C 0.603 176.918 176.600 -0.475 0.000 1.043 449 K CA 0.419 56.429 56.287 -0.462 0.000 0.997 449 K CB 0.207 32.262 32.500 -0.741 0.000 0.807 449 K HN 0.255 nan 8.250 nan 0.000 0.497 450 W N 0.452 121.656 121.300 -0.160 0.000 3.008 450 W HA 0.262 4.924 4.660 0.003 0.000 0.355 450 W C 1.501 178.072 176.519 0.086 0.000 1.095 450 W CA -0.908 56.336 57.345 -0.169 0.000 1.738 450 W CB 0.576 30.005 29.460 -0.051 0.000 1.091 450 W HN -0.061 nan 8.180 nan 0.000 0.574 451 R N 0.998 121.637 120.500 0.231 0.000 2.159 451 R HA -0.281 4.061 4.340 0.003 0.000 0.249 451 R C 2.305 178.788 176.300 0.304 0.000 1.136 451 R CA 2.590 58.811 56.100 0.201 0.000 0.951 451 R CB -0.986 29.364 30.300 0.084 0.000 0.876 451 R HN 0.172 nan 8.270 nan 0.000 0.440 452 S N 0.030 115.890 115.700 0.268 0.000 2.441 452 S HA -0.161 4.311 4.470 0.003 0.000 0.242 452 S C 1.438 176.039 174.600 0.002 0.000 1.018 452 S CA 1.264 59.573 58.200 0.182 0.000 0.988 452 S CB -0.356 62.969 63.200 0.208 0.000 0.778 452 S HN 0.220 nan 8.310 nan 0.000 0.498 453 F N -0.052 119.770 119.950 -0.213 0.000 2.765 453 F HA 0.464 4.993 4.527 0.003 0.000 0.302 453 F C 0.732 176.356 175.800 -0.292 0.000 1.111 453 F CA -1.221 56.510 58.000 -0.450 0.000 1.359 453 F CB -0.390 38.314 39.000 -0.492 0.000 1.097 453 F HN 0.172 nan 8.300 nan 0.000 0.577 454 F N -1.019 118.985 119.950 0.090 0.000 2.831 454 F HA 0.208 4.737 4.527 0.003 0.000 0.334 454 F C 1.352 177.195 175.800 0.073 0.000 1.071 454 F CA -0.050 58.000 58.000 0.083 0.000 1.172 454 F CB 0.114 39.163 39.000 0.081 0.000 1.054 454 F HN -0.106 nan 8.300 nan 0.000 0.572 455 E N 0.020 120.362 120.200 0.237 0.000 2.548 455 E HA 0.138 4.490 4.350 0.003 0.000 0.206 455 E C 0.523 177.204 176.600 0.136 0.000 1.005 455 E CA 0.230 56.728 56.400 0.163 0.000 0.951 455 E CB 0.353 30.137 29.700 0.139 0.000 1.035 455 E HN 0.465 nan 8.360 nan 0.000 0.470 456 E N -0.330 119.955 120.200 0.142 0.000 2.641 456 E HA 0.098 4.450 4.350 0.003 0.000 0.201 456 E C 0.828 177.564 176.600 0.226 0.000 0.921 456 E CA -0.041 56.473 56.400 0.190 0.000 1.551 456 E CB 0.989 30.866 29.700 0.294 0.000 1.640 456 E HN 0.106 nan 8.360 nan 0.000 0.906 457 G N 1.228 110.144 108.800 0.193 0.000 2.606 457 G HA2 0.493 4.455 3.960 0.003 0.000 0.262 457 G HA3 0.493 4.455 3.960 0.003 0.000 0.262 457 G C -0.408 174.532 174.900 0.067 0.000 1.394 457 G CA -0.197 45.004 45.100 0.167 0.000 1.044 457 G HN 0.118 nan 8.290 nan 0.000 0.553 458 V N -2.613 117.312 119.914 0.018 0.000 2.445 458 V HA 0.504 4.626 4.120 0.003 0.000 0.283 458 V C -2.893 173.180 176.094 -0.034 0.000 1.014 458 V CA -2.216 60.089 62.300 0.008 0.000 0.852 458 V CB 1.414 33.241 31.823 0.007 0.000 1.021 458 V HN 0.403 nan 8.190 nan 0.000 0.435 459 P HA 0.188 nan 4.420 nan 0.000 0.268 459 P C 0.987 178.281 177.300 -0.011 0.000 1.204 459 P CA 0.331 63.403 63.100 -0.046 0.000 0.768 459 P CB 1.093 32.813 31.700 0.035 0.000 0.842 460 T N 2.118 116.660 114.554 -0.020 0.000 3.055 460 T HA 0.116 4.468 4.350 0.003 0.000 0.265 460 T C 1.441 176.150 174.700 0.016 0.000 1.111 460 T CA 1.181 63.266 62.100 -0.025 0.000 1.118 460 T CB -1.052 67.796 68.868 -0.033 0.000 0.909 460 T HN 0.685 nan 8.240 nan 0.000 0.501 461 G N 0.827 109.661 108.800 0.056 0.000 2.179 461 G HA2 -0.201 3.760 3.960 0.003 0.000 0.260 461 G HA3 -0.201 3.760 3.960 0.003 0.000 0.260 461 G C 0.126 175.086 174.900 0.101 0.000 0.977 461 G CA 0.286 45.439 45.100 0.089 0.000 0.641 461 G HN 0.603 nan 8.290 nan 0.000 0.533 462 I N 0.798 121.423 120.570 0.092 0.000 2.359 462 I HA 0.508 4.680 4.170 0.003 0.000 0.294 462 I C 0.648 176.855 176.117 0.149 0.000 0.987 462 I CA -0.799 60.574 61.300 0.122 0.000 1.225 462 I CB 1.365 39.419 38.000 0.091 0.000 1.366 462 I HN 0.022 nan 8.210 nan 0.000 0.466 463 R N 3.971 124.579 120.500 0.181 0.000 2.732 463 R HA 0.368 4.710 4.340 0.003 0.000 0.278 463 R C 0.153 176.640 176.300 0.311 0.000 0.976 463 R CA -0.746 55.494 56.100 0.233 0.000 0.963 463 R CB 1.286 31.657 30.300 0.120 0.000 1.150 463 R HN 0.384 nan 8.270 nan 0.000 0.478 464 Y N 1.575 121.918 120.300 0.071 0.000 2.029 464 Y HA -0.344 4.208 4.550 0.003 0.000 0.269 464 Y C 2.186 178.186 175.900 0.167 0.000 1.201 464 Y CA 2.058 60.226 58.100 0.113 0.000 1.115 464 Y CB -0.902 37.609 38.460 0.085 0.000 0.945 464 Y HN 0.633 nan 8.280 nan 0.000 0.497 465 I N -1.724 119.032 120.570 0.311 0.000 2.264 465 I HA -0.213 3.959 4.170 0.003 0.000 0.248 465 I C 1.785 178.044 176.117 0.236 0.000 1.111 465 I CA 1.757 63.212 61.300 0.259 0.000 1.382 465 I CB -0.809 37.325 38.000 0.224 0.000 1.060 465 I HN 0.073 nan 8.210 nan 0.000 0.418 466 D N 1.744 122.261 120.400 0.195 0.000 2.078 466 D HA -0.120 4.522 4.640 0.003 0.000 0.193 466 D C 2.369 178.826 176.300 0.262 0.000 0.990 466 D CA 1.966 56.059 54.000 0.154 0.000 0.827 466 D CB -0.712 40.232 40.800 0.240 0.000 0.975 466 D HN 0.527 nan 8.370 nan 0.000 0.451 467 G N 0.635 109.638 108.800 0.337 0.000 2.459 467 G HA2 -0.302 3.660 3.960 0.003 0.000 0.217 467 G HA3 -0.302 3.660 3.960 0.003 0.000 0.217 467 G C 1.523 176.629 174.900 0.344 0.000 1.183 467 G CA 0.666 45.979 45.100 0.355 0.000 0.776 467 G HN 0.233 nan 8.290 nan 0.000 0.552 468 F N 2.509 122.573 119.950 0.190 0.000 2.046 468 F HA -0.034 4.495 4.527 0.003 0.000 0.297 468 F C 2.887 178.783 175.800 0.160 0.000 1.123 468 F CA 1.758 59.881 58.000 0.205 0.000 1.199 468 F CB -0.624 38.477 39.000 0.169 0.000 0.972 468 F HN 0.268 nan 8.300 nan 0.000 0.474 469 A N 0.091 123.097 122.820 0.310 0.000 1.894 469 A HA -0.337 3.985 4.320 0.003 0.000 0.220 469 A C 2.092 179.604 177.584 -0.120 0.000 1.237 469 A CA 2.456 54.518 52.037 0.042 0.000 0.660 469 A CB -1.923 16.988 19.000 -0.149 0.000 0.835 469 A HN 0.618 nan 8.150 nan 0.000 0.461 470 Y N -1.850 118.484 120.300 0.057 0.000 2.315 470 Y HA -0.236 4.316 4.550 0.003 0.000 0.288 470 Y C 2.244 178.157 175.900 0.023 0.000 1.154 470 Y CA 1.212 59.327 58.100 0.024 0.000 1.229 470 Y CB -0.835 37.643 38.460 0.030 0.000 0.980 470 Y HN 0.562 nan 8.280 nan 0.000 0.540 471 Y N 0.012 120.270 120.300 -0.070 0.000 2.092 471 Y HA -0.256 4.296 4.550 0.003 0.000 0.282 471 Y C 2.560 178.310 175.900 -0.250 0.000 1.126 471 Y CA 0.759 58.744 58.100 -0.191 0.000 1.111 471 Y CB -0.385 37.875 38.460 -0.334 0.000 0.987 471 Y HN 0.110 nan 8.280 nan 0.000 0.489 472 A N 1.123 123.704 122.820 -0.398 0.000 1.869 472 A HA -0.340 3.982 4.320 0.003 0.000 0.218 472 A C 2.350 179.838 177.584 -0.161 0.000 1.203 472 A CA 2.491 54.290 52.037 -0.396 0.000 0.638 472 A CB -1.707 17.087 19.000 -0.343 0.000 0.831 472 A HN 0.694 nan 8.150 nan 0.000 0.450 473 A N -0.623 122.138 122.820 -0.098 0.000 2.009 473 A HA -0.299 4.023 4.320 0.003 0.000 0.222 473 A C 2.157 179.720 177.584 -0.035 0.000 1.175 473 A CA 2.757 54.754 52.037 -0.066 0.000 0.651 473 A CB -0.500 18.474 19.000 -0.043 0.000 0.815 473 A HN 0.566 nan 8.150 nan 0.000 0.459 474 R N -0.174 120.330 120.500 0.008 0.000 2.062 474 R HA -0.046 4.296 4.340 0.003 0.000 0.229 474 R C 2.023 178.325 176.300 0.003 0.000 1.128 474 R CA 1.710 57.827 56.100 0.028 0.000 0.960 474 R CB -0.326 30.025 30.300 0.086 0.000 0.855 474 R HN 0.400 nan 8.270 nan 0.000 0.432 475 K N 0.633 121.018 120.400 -0.025 0.000 1.987 475 K HA -0.150 4.171 4.320 0.003 0.000 0.216 475 K C 2.063 178.635 176.600 -0.047 0.000 1.051 475 K CA 2.019 58.270 56.287 -0.059 0.000 0.942 475 K CB -1.367 31.032 32.500 -0.169 0.000 0.722 475 K HN 0.345 nan 8.250 nan 0.000 0.444 476 V N 0.029 119.909 119.914 -0.058 0.000 2.380 476 V HA -0.247 3.875 4.120 0.003 0.000 0.251 476 V C 2.282 178.359 176.094 -0.028 0.000 1.063 476 V CA 2.398 64.674 62.300 -0.040 0.000 1.055 476 V CB -0.646 31.149 31.823 -0.046 0.000 0.657 476 V HN 0.378 nan 8.190 nan 0.000 0.455 477 E N 0.352 120.534 120.200 -0.030 0.000 2.106 477 E HA -0.223 4.129 4.350 0.003 0.000 0.192 477 E C 2.235 178.829 176.600 -0.010 0.000 0.984 477 E CA 1.405 57.792 56.400 -0.021 0.000 0.806 477 E CB -0.158 29.528 29.700 -0.022 0.000 0.750 477 E HN 0.810 nan 8.360 nan 0.000 0.458 478 E N 0.072 120.267 120.200 -0.008 0.000 2.072 478 E HA -0.179 4.173 4.350 0.003 0.000 0.191 478 E C 2.032 178.630 176.600 -0.003 0.000 0.985 478 E CA 0.868 57.266 56.400 -0.003 0.000 0.801 478 E CB -0.102 29.599 29.700 0.001 0.000 0.750 478 E HN 0.335 nan 8.360 nan 0.000 0.452 479 A N 1.480 124.297 122.820 -0.005 0.000 1.933 479 A HA -0.081 4.240 4.320 0.003 0.000 0.218 479 A C 2.331 179.916 177.584 0.002 0.000 1.175 479 A CA 1.457 53.492 52.037 -0.002 0.000 0.628 479 A CB -0.543 18.455 19.000 -0.003 0.000 0.814 479 A HN 0.276 nan 8.150 nan 0.000 0.444 480 A N -1.370 121.451 122.820 0.002 0.000 2.259 480 A HA 0.086 4.408 4.320 0.003 0.000 0.212 480 A C 1.890 179.478 177.584 0.006 0.000 1.178 480 A CA 1.557 53.598 52.037 0.007 0.000 0.734 480 A CB -0.505 18.499 19.000 0.008 0.000 0.774 480 A HN 0.581 nan 8.150 nan 0.000 0.481 481 M N -2.843 116.759 119.600 0.004 0.000 2.447 481 M HA 0.167 4.648 4.480 0.003 0.000 0.255 481 M C 1.704 178.006 176.300 0.003 0.000 1.289 481 M CA 0.131 55.433 55.300 0.003 0.000 1.128 481 M CB 0.370 32.971 32.600 0.001 0.000 1.540 481 M HN 0.183 nan 8.290 nan 0.000 0.557 482 R N 0.967 121.468 120.500 0.003 0.000 2.323 482 R HA -0.021 4.321 4.340 0.003 0.000 0.198 482 R C 0.148 176.451 176.300 0.005 0.000 0.988 482 R CA 0.372 56.474 56.100 0.003 0.000 1.041 482 R CB -0.074 30.228 30.300 0.003 0.000 0.926 482 R HN 0.203 nan 8.270 nan 0.000 0.476 483 E N 0.607 120.810 120.200 0.006 0.000 3.065 483 E HA -0.273 4.079 4.350 0.003 0.000 0.277 483 E C 0.058 176.663 176.600 0.009 0.000 1.008 483 E CA 0.922 57.326 56.400 0.008 0.000 0.864 483 E CB -1.026 28.678 29.700 0.007 0.000 1.439 483 E HN 0.459 nan 8.360 nan 0.000 0.445 484 Q N -0.632 119.173 119.800 0.008 0.000 2.837 484 Q HA 0.055 4.397 4.340 0.003 0.000 0.187 484 Q C 0.777 176.784 176.000 0.012 0.000 1.175 484 Q CA 1.256 57.064 55.803 0.009 0.000 1.271 484 Q CB 0.292 29.034 28.738 0.008 0.000 1.349 484 Q HN 0.287 nan 8.270 nan 0.000 0.694 485 E N -1.210 118.999 120.200 0.014 0.000 2.671 485 E HA 0.223 4.575 4.350 0.003 0.000 0.204 485 E C -1.057 175.557 176.600 0.023 0.000 0.940 485 E CA -0.084 56.327 56.400 0.018 0.000 1.328 485 E CB 0.538 30.249 29.700 0.019 0.000 1.214 485 E HN 0.439 nan 8.360 nan 0.000 0.624 486 E N 0.952 121.165 120.200 0.021 0.000 2.558 486 E HA 0.345 4.697 4.350 0.003 0.000 0.345 486 E C -1.681 174.932 176.600 0.022 0.000 0.928 486 E CA -0.428 55.989 56.400 0.028 0.000 0.774 486 E CB 1.289 31.009 29.700 0.033 0.000 1.462 486 E HN 0.001 nan 8.360 nan 0.000 0.387 487 V N 4.167 124.092 119.914 0.018 0.000 2.495 487 V HA 0.475 4.596 4.120 0.003 0.000 0.298 487 V C -0.295 175.809 176.094 0.016 0.000 1.031 487 V CA -0.761 61.544 62.300 0.008 0.000 0.871 487 V CB 1.821 33.638 31.823 -0.011 0.000 0.988 487 V HN 0.500 nan 8.190 nan 0.000 0.432 488 K N 3.577 123.989 120.400 0.020 0.000 2.540 488 K HA 0.456 4.778 4.320 0.003 0.000 0.218 488 K C -0.777 175.841 176.600 0.030 0.000 1.017 488 K CA -0.442 55.868 56.287 0.039 0.000 1.029 488 K CB 2.100 34.631 32.500 0.051 0.000 1.348 488 K HN 0.497 nan 8.250 nan 0.000 0.508 489 V N 3.612 123.531 119.914 0.008 0.000 2.686 489 V HA 0.250 4.371 4.120 0.003 0.000 0.295 489 V C -0.561 175.606 176.094 0.121 0.000 1.055 489 V CA 0.215 62.501 62.300 -0.023 0.000 1.050 489 V CB 0.445 32.141 31.823 -0.212 0.000 0.984 489 V HN 0.718 nan 8.190 nan 0.000 0.482 490 K N 5.451 125.932 120.400 0.135 0.000 2.502 490 K HA 0.879 5.201 4.320 0.003 0.000 0.257 490 K C -1.313 175.430 176.600 0.238 0.000 0.938 490 K CA -0.790 55.619 56.287 0.203 0.000 0.819 490 K CB 2.359 34.938 32.500 0.132 0.000 1.333 490 K HN 0.797 nan 8.250 nan 0.000 0.434 491 A N 2.737 125.686 122.820 0.215 0.000 2.357 491 A HA 0.445 4.767 4.320 0.003 0.000 0.295 491 A C -0.173 177.403 177.584 -0.013 0.000 1.121 491 A CA -0.870 51.264 52.037 0.161 0.000 0.742 491 A CB 1.140 20.318 19.000 0.296 0.000 1.181 491 A HN 0.877 nan 8.150 nan 0.000 0.454 492 R N 0.951 121.400 120.500 -0.085 0.000 2.013 492 R HA 0.276 4.618 4.340 0.003 0.000 0.201 492 R C 0.239 176.021 176.300 -0.862 0.000 1.312 492 R CA 0.863 56.715 56.100 -0.414 0.000 1.076 492 R CB -0.355 29.867 30.300 -0.131 0.000 0.817 492 R HN 0.772 nan 8.270 nan 0.000 0.494 493 I N -1.224 119.027 120.570 -0.531 0.000 2.793 493 I HA 0.376 4.548 4.170 0.003 0.000 0.313 493 I C -0.409 175.637 176.117 -0.118 0.000 0.998 493 I CA -1.114 59.965 61.300 -0.370 0.000 1.140 493 I CB 1.215 39.091 38.000 -0.207 0.000 1.327 493 I HN -0.170 nan 8.210 nan 0.000 0.491 494 V N 3.053 122.955 119.914 -0.020 0.000 2.409 494 V HA 0.433 4.555 4.120 0.003 0.000 0.291 494 V C 0.501 176.624 176.094 0.048 0.000 1.020 494 V CA -0.304 62.020 62.300 0.040 0.000 0.848 494 V CB 1.187 33.081 31.823 0.119 0.000 0.990 494 V HN 0.826 nan 8.190 nan 0.000 0.430 495 E N 3.058 123.274 120.200 0.027 0.000 2.290 495 E HA 0.135 4.486 4.350 0.003 0.000 0.199 495 E C 0.445 177.057 176.600 0.022 0.000 0.912 495 E CA 0.498 56.917 56.400 0.032 0.000 0.924 495 E CB 0.708 30.422 29.700 0.025 0.000 0.901 495 E HN 0.935 nan 8.360 nan 0.000 0.487 496 N N -1.144 117.557 118.700 0.001 0.000 3.513 496 N HA 0.269 5.011 4.740 0.003 0.000 0.351 496 N C 0.794 176.273 175.510 -0.051 0.000 1.624 496 N CA -0.580 52.460 53.050 -0.016 0.000 0.712 496 N CB 0.754 39.236 38.487 -0.009 0.000 2.106 496 N HN -0.216 nan 8.380 nan 0.000 0.649 497 L N 0.104 121.298 121.223 -0.049 0.000 2.270 497 L HA 0.032 4.373 4.340 0.003 0.000 0.210 497 L C 2.731 179.572 176.870 -0.047 0.000 1.104 497 L CA 0.612 55.413 54.840 -0.066 0.000 0.804 497 L CB -0.287 41.747 42.059 -0.041 0.000 0.937 497 L HN 0.670 nan 8.230 nan 0.000 0.450 498 S N 0.119 115.801 115.700 -0.030 0.000 2.365 498 S HA -0.202 4.270 4.470 0.003 0.000 0.225 498 S C 1.187 175.773 174.600 -0.023 0.000 1.039 498 S CA 1.530 59.709 58.200 -0.035 0.000 1.033 498 S CB -0.307 62.877 63.200 -0.027 0.000 0.887 498 S HN 0.410 nan 8.310 nan 0.000 0.447 499 D N 0.592 120.991 120.400 -0.002 0.000 2.644 499 D HA 0.154 4.796 4.640 0.003 0.000 0.252 499 D C 0.289 176.619 176.300 0.051 0.000 1.254 499 D CA 0.221 54.248 54.000 0.045 0.000 0.884 499 D CB 0.345 41.164 40.800 0.032 0.000 1.034 499 D HN 0.365 nan 8.370 nan 0.000 0.473 500 I N -0.293 120.293 120.570 0.027 0.000 4.811 500 I HA -0.032 4.140 4.170 0.003 0.000 0.388 500 I C 0.312 176.459 176.117 0.050 0.000 1.133 500 I CA 0.149 61.468 61.300 0.032 0.000 1.400 500 I CB 0.344 38.244 38.000 -0.166 0.000 2.153 500 I HN -0.144 nan 8.210 nan 0.000 0.695 501 N N -0.352 118.332 118.700 -0.026 0.000 2.979 501 N HA -0.159 4.583 4.740 0.003 0.000 0.234 501 N C -0.854 174.640 175.510 -0.026 0.000 0.938 501 N CA 0.701 53.685 53.050 -0.109 0.000 0.961 501 N CB -0.994 37.442 38.487 -0.086 0.000 1.089 501 N HN 0.127 nan 8.380 nan 0.000 0.576 502 L N 1.583 122.811 121.223 0.008 0.000 2.307 502 L HA 0.549 4.891 4.340 0.003 0.000 0.282 502 L C 0.261 177.207 176.870 0.127 0.000 1.051 502 L CA -0.591 54.283 54.840 0.057 0.000 0.804 502 L CB 0.582 42.634 42.059 -0.012 0.000 1.197 502 L HN 0.243 nan 8.230 nan 0.000 0.431 503 Y N 2.264 122.515 120.300 -0.081 0.000 2.644 503 Y HA 0.871 5.423 4.550 0.004 0.000 0.338 503 Y C -0.898 174.970 175.900 -0.052 0.000 1.119 503 Y CA -2.239 55.818 58.100 -0.072 0.000 1.060 503 Y CB 1.275 39.685 38.460 -0.083 0.000 1.294 503 Y HN 0.457 nan 8.280 nan 0.000 0.472 504 I N -0.038 120.454 120.570 -0.131 0.000 2.571 504 I HA 0.417 4.589 4.170 0.003 0.000 0.289 504 I C -0.497 175.593 176.117 -0.045 0.000 1.115 504 I CA -0.980 60.189 61.300 -0.218 0.000 1.045 504 I CB 1.897 39.838 38.000 -0.099 0.000 1.238 504 I HN 0.924 nan 8.210 nan 0.000 0.424 505 H N 5.696 124.675 119.070 -0.152 0.000 3.107 505 H HA -0.082 4.476 4.556 0.003 0.000 0.342 505 H C 0.934 176.263 175.328 0.002 0.000 1.076 505 H CA 1.864 57.898 56.048 -0.023 0.000 1.356 505 H CB 1.244 30.975 29.762 -0.052 0.000 1.281 505 H HN 0.962 nan 8.280 nan 0.000 0.604 506 E N 3.020 123.218 120.200 -0.004 0.000 2.058 506 E HA -0.278 4.074 4.350 0.003 0.000 0.194 506 E C 1.315 178.034 176.600 0.198 0.000 0.997 506 E CA 1.587 58.042 56.400 0.091 0.000 0.801 506 E CB -0.171 29.527 29.700 -0.004 0.000 0.746 506 E HN 0.578 nan 8.360 nan 0.000 0.450 507 N N 1.017 119.920 118.700 0.338 0.000 2.061 507 N HA -0.186 4.556 4.740 0.003 0.000 0.193 507 N C 2.113 177.701 175.510 0.131 0.000 1.030 507 N CA 2.203 55.345 53.050 0.153 0.000 0.856 507 N CB -0.537 37.971 38.487 0.035 0.000 1.023 507 N HN 0.390 nan 8.380 nan 0.000 0.424 508 V N -0.855 119.128 119.914 0.114 0.000 2.407 508 V HA -0.148 3.974 4.120 0.003 0.000 0.248 508 V C 2.291 178.481 176.094 0.159 0.000 1.055 508 V CA 1.618 63.986 62.300 0.113 0.000 1.049 508 V CB -0.642 31.199 31.823 0.030 0.000 0.662 508 V HN 0.119 nan 8.190 nan 0.000 0.455 509 R N 0.422 120.988 120.500 0.110 0.000 2.082 509 R HA -0.096 4.246 4.340 0.003 0.000 0.234 509 R C 2.707 179.059 176.300 0.087 0.000 1.136 509 R CA 2.075 58.222 56.100 0.078 0.000 0.935 509 R CB -0.389 29.943 30.300 0.054 0.000 0.842 509 R HN 0.469 nan 8.270 nan 0.000 0.430 510 R N -0.942 119.618 120.500 0.101 0.000 2.105 510 R HA -0.221 4.121 4.340 0.003 0.000 0.239 510 R C 2.254 178.637 176.300 0.138 0.000 1.135 510 R CA 1.746 57.907 56.100 0.103 0.000 0.967 510 R CB -0.605 29.749 30.300 0.090 0.000 0.861 510 R HN 0.381 nan 8.270 nan 0.000 0.442 511 Y N 1.696 122.043 120.300 0.078 0.000 2.097 511 Y HA -0.218 4.334 4.550 0.003 0.000 0.282 511 Y C 2.004 177.991 175.900 0.145 0.000 1.152 511 Y CA 1.488 59.657 58.100 0.115 0.000 1.136 511 Y CB -0.436 38.054 38.460 0.050 0.000 0.975 511 Y HN -0.090 nan 8.280 nan 0.000 0.498 512 I N -0.548 119.940 120.570 -0.137 0.000 2.264 512 I HA -0.316 3.856 4.170 0.003 0.000 0.248 512 I C 2.154 178.151 176.117 -0.199 0.000 1.111 512 I CA 1.068 62.230 61.300 -0.230 0.000 1.382 512 I CB -0.472 37.511 38.000 -0.027 0.000 1.060 512 I HN 0.289 nan 8.210 nan 0.000 0.418 513 L N 0.401 121.577 121.223 -0.079 0.000 2.005 513 L HA -0.213 4.129 4.340 0.003 0.000 0.207 513 L C 2.283 179.117 176.870 -0.060 0.000 1.072 513 L CA 1.776 56.586 54.840 -0.050 0.000 0.744 513 L CB -1.148 40.918 42.059 0.012 0.000 0.895 513 L HN 0.463 nan 8.230 nan 0.000 0.433 514 W N 0.755 121.955 121.300 -0.166 0.000 2.341 514 W HA -0.233 4.429 4.660 0.003 0.000 0.283 514 W C 1.300 177.702 176.519 -0.195 0.000 1.215 514 W CA 1.171 58.428 57.345 -0.147 0.000 1.211 514 W CB -0.000 29.393 29.460 -0.111 0.000 1.131 514 W HN 0.117 nan 8.180 nan 0.000 0.552 515 K N 0.690 120.834 120.400 -0.426 0.000 2.374 515 K HA 0.019 4.341 4.320 0.003 0.000 0.196 515 K C 0.440 176.833 176.600 -0.345 0.000 1.023 515 K CA 0.263 56.260 56.287 -0.484 0.000 1.103 515 K CB -0.132 32.061 32.500 -0.511 0.000 0.848 515 K HN 0.146 nan 8.250 nan 0.000 0.528 516 K N 0.360 120.591 120.400 -0.283 0.000 3.181 516 K HA -0.129 4.193 4.320 0.003 0.000 0.269 516 K C 0.298 176.803 176.600 -0.158 0.000 1.097 516 K CA 0.502 56.672 56.287 -0.195 0.000 0.783 516 K CB -1.765 30.621 32.500 -0.190 0.000 1.267 516 K HN 0.369 nan 8.250 nan 0.000 0.484 517 G N 1.224 109.926 108.800 -0.163 0.000 2.461 517 G HA2 0.589 4.550 3.960 0.003 0.000 0.329 517 G HA3 0.589 4.550 3.960 0.003 0.000 0.329 517 G C -0.559 174.271 174.900 -0.116 0.000 1.170 517 G CA -0.811 44.204 45.100 -0.141 0.000 0.935 517 G HN 0.184 nan 8.290 nan 0.000 0.492 518 K N -0.343 119.977 120.400 -0.133 0.000 2.371 518 K HA 0.633 4.955 4.320 0.003 0.000 0.251 518 K C -1.235 175.248 176.600 -0.195 0.000 0.934 518 K CA -0.923 55.288 56.287 -0.127 0.000 0.798 518 K CB 2.725 35.174 32.500 -0.086 0.000 1.204 518 K HN 0.299 nan 8.250 nan 0.000 0.427 519 I N 2.262 122.751 120.570 -0.135 0.000 2.460 519 I HA 0.081 4.253 4.170 0.003 0.000 0.277 519 I C -0.888 175.178 176.117 -0.084 0.000 1.057 519 I CA -0.558 60.658 61.300 -0.140 0.000 1.179 519 I CB 1.094 39.044 38.000 -0.082 0.000 1.329 519 I HN 0.724 nan 8.210 nan 0.000 0.478 520 D N 6.450 126.791 120.400 -0.098 0.000 2.524 520 D HA 0.226 4.868 4.640 0.003 0.000 0.222 520 D C -0.662 175.713 176.300 0.125 0.000 1.142 520 D CA -0.110 53.930 54.000 0.067 0.000 0.973 520 D CB 0.690 41.620 40.800 0.216 0.000 1.025 520 D HN 0.110 nan 8.370 nan 0.000 0.519 521 V N 4.939 124.899 119.914 0.077 0.000 2.235 521 V HA 0.428 4.550 4.120 0.003 0.000 0.266 521 V C 0.538 176.700 176.094 0.114 0.000 1.055 521 V CA -0.539 61.818 62.300 0.096 0.000 0.844 521 V CB 0.343 32.160 31.823 -0.011 0.000 1.097 521 V HN 0.337 nan 8.190 nan 0.000 0.453 522 R N 1.580 122.192 120.500 0.187 0.000 3.055 522 R HA 0.951 5.293 4.340 0.003 0.000 0.231 522 R C 0.170 176.623 176.300 0.253 0.000 1.443 522 R CA -0.404 55.801 56.100 0.176 0.000 1.063 522 R CB 1.857 32.237 30.300 0.132 0.000 1.514 522 R HN 0.789 nan 8.270 nan 0.000 0.510 523 G N 0.660 109.566 108.800 0.176 0.000 2.465 523 G HA2 -0.056 3.906 3.960 0.003 0.000 0.681 523 G HA3 -0.056 3.906 3.960 0.003 0.000 0.681 523 G C -3.002 171.956 174.900 0.097 0.000 1.340 523 G CA -1.134 44.055 45.100 0.148 0.000 0.884 523 G HN 0.397 nan 8.290 nan 0.000 0.650 524 P HA 0.263 nan 4.420 nan 0.000 0.262 524 P C 1.176 178.506 177.300 0.051 0.000 1.620 524 P CA -0.424 62.687 63.100 0.017 0.000 1.089 524 P CB 1.053 32.970 31.700 0.360 0.000 1.601 525 L N 4.185 125.357 121.223 -0.084 0.000 2.007 525 L HA 0.059 4.401 4.340 0.003 0.000 0.205 525 L C 0.231 177.150 176.870 0.082 0.000 1.073 525 L CA 0.822 55.693 54.840 0.051 0.000 0.744 525 L CB -0.446 41.671 42.059 0.096 0.000 0.898 525 L HN 0.171 nan 8.230 nan 0.000 0.435 526 F N -0.468 119.492 119.950 0.018 0.000 2.060 526 F HA -0.181 4.347 4.527 0.003 0.000 0.290 526 F C -0.309 175.434 175.800 -0.094 0.000 1.068 526 F CA 0.513 58.499 58.000 -0.022 0.000 1.020 526 F CB -0.578 38.418 39.000 -0.006 0.000 1.490 526 F HN 0.022 nan 8.300 nan 0.000 0.753 527 V N 2.841 122.751 119.914 -0.008 0.000 3.036 527 V HA 0.757 4.879 4.120 0.003 0.000 0.288 527 V C -0.725 175.292 176.094 -0.128 0.000 1.407 527 V CA -0.070 62.137 62.300 -0.155 0.000 0.983 527 V CB 2.742 34.306 31.823 -0.432 0.000 1.128 527 V HN 0.660 nan 8.190 nan 0.000 0.439 528 T N 4.533 119.087 114.554 0.001 0.000 2.909 528 T HA 0.693 5.045 4.350 0.003 0.000 0.299 528 T C -1.248 173.560 174.700 0.179 0.000 1.073 528 T CA -0.515 61.661 62.100 0.128 0.000 0.999 528 T CB 1.899 70.832 68.868 0.108 0.000 1.098 528 T HN 0.686 nan 8.240 nan 0.000 0.477 529 V N 3.158 123.212 119.914 0.233 0.000 2.380 529 V HA 0.378 4.500 4.120 0.003 0.000 0.286 529 V C -0.286 175.890 176.094 0.137 0.000 1.015 529 V CA -0.873 61.548 62.300 0.202 0.000 0.834 529 V CB 1.230 33.188 31.823 0.225 0.000 1.009 529 V HN 0.698 nan 8.190 nan 0.000 0.428 530 K N 3.682 124.176 120.400 0.157 0.000 2.248 530 K HA 0.785 5.107 4.320 0.003 0.000 0.281 530 K C -0.176 176.511 176.600 0.146 0.000 1.054 530 K CA -0.169 56.208 56.287 0.149 0.000 0.903 530 K CB 1.885 34.492 32.500 0.177 0.000 1.077 530 K HN 0.742 nan 8.250 nan 0.000 0.474 531 A N 3.519 126.383 122.820 0.073 0.000 2.335 531 A HA 0.277 4.599 4.320 0.003 0.000 0.304 531 A C -0.833 176.764 177.584 0.023 0.000 1.118 531 A CA -0.864 51.175 52.037 0.004 0.000 0.757 531 A CB 0.828 19.819 19.000 -0.016 0.000 1.188 531 A HN 0.570 nan 8.150 nan 0.000 0.460 532 E N 2.864 123.074 120.200 0.015 0.000 2.046 532 E HA 0.306 4.658 4.350 0.003 0.000 0.279 532 E C -0.387 176.225 176.600 0.020 0.000 0.989 532 E CA -0.061 56.366 56.400 0.045 0.000 0.798 532 E CB 1.056 30.814 29.700 0.097 0.000 1.086 532 E HN 0.676 nan 8.360 nan 0.000 0.399 533 I N -0.230 120.354 120.570 0.023 0.000 2.336 533 I HA 0.423 4.595 4.170 0.003 0.000 0.292 533 I C 0.155 176.286 176.117 0.023 0.000 0.991 533 I CA -0.701 60.612 61.300 0.022 0.000 1.227 533 I CB 1.194 39.205 38.000 0.019 0.000 1.366 533 I HN 0.120 nan 8.210 nan 0.000 0.466 534 E N 0.000 120.214 120.200 0.023 0.000 2.725 534 E HA 0.000 4.352 4.350 0.003 0.000 0.291 534 E CA 0.000 56.412 56.400 0.021 0.000 0.976 534 E CB 0.000 29.712 29.700 0.020 0.000 0.812 534 E HN 0.000 nan 8.360 nan 0.000 0.440