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 2hhl_1_B DATA FIRST_RESID 6 DATA SEQUENCE VIPIPSPPAK YLLPEVTVLD YGKKCVVIDL DETLVHSSFK PISNADFIVP DATA SEQUENCE VEIDGTIHQV YVLKRPHVDE FLQRMGQLFE CVLFTASLAK YADPVADLLD DATA SEQUENCE RWGVFRARLF RESCVFHRGN YVKDLSRLGR ELSKVIIVDN SPASYIFHPE DATA SEQUENCE NAVPVQSWFD DMTDTELLDL IPFFEGLSR 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.001 0.000 1.182 6 V CA 0.000 62.301 62.300 0.001 0.000 1.235 6 V CB 0.000 31.824 31.823 0.001 0.000 1.184 7 I N 0.906 121.477 120.570 0.001 0.000 2.607 7 I HA 0.573 4.744 4.170 0.001 0.000 0.305 7 I C -1.989 174.129 176.117 0.001 0.000 0.995 7 I CA -2.201 59.100 61.300 0.001 0.000 1.148 7 I CB 0.716 38.717 38.000 0.001 0.000 1.323 7 I HN 0.616 nan 8.210 nan 0.000 0.461 8 P HA 0.132 nan 4.420 nan 0.000 0.258 8 P C 0.416 177.718 177.300 0.002 0.000 1.319 8 P CA 0.159 63.260 63.100 0.002 0.000 0.785 8 P CB -0.327 31.374 31.700 0.002 0.000 1.252 9 I N -1.571 119.000 120.570 0.002 0.000 2.471 9 I HA 0.351 4.521 4.170 0.001 0.000 0.286 9 I C -2.195 173.923 176.117 0.002 0.000 1.079 9 I CA -2.180 59.121 61.300 0.002 0.000 1.398 9 I CB 0.094 38.095 38.000 0.002 0.000 1.403 9 I HN -0.204 nan 8.210 nan 0.000 0.530 10 P HA 0.180 nan 4.420 nan 0.000 0.269 10 P C -0.404 176.898 177.300 0.002 0.000 1.209 10 P CA -0.199 62.903 63.100 0.003 0.000 0.776 10 P CB 0.631 32.333 31.700 0.004 0.000 0.876 11 S N 2.832 118.533 115.700 0.002 0.000 2.576 11 S HA 0.245 4.715 4.470 0.001 0.000 0.272 11 S C -1.688 172.912 174.600 -0.000 0.000 1.352 11 S CA -0.603 57.597 58.200 -0.000 0.000 1.021 11 S CB -0.682 62.517 63.200 -0.001 0.000 0.887 11 S HN 0.472 nan 8.310 nan 0.000 0.542 12 P HA 0.411 nan 4.420 nan 0.000 0.276 12 P C -2.572 174.726 177.300 -0.004 0.000 1.261 12 P CA -1.436 61.662 63.100 -0.003 0.000 0.800 12 P CB -1.057 30.639 31.700 -0.008 0.000 1.066 13 P HA 0.083 nan 4.420 nan 0.000 0.267 13 P C -0.361 176.931 177.300 -0.013 0.000 1.195 13 P CA 0.138 63.239 63.100 0.002 0.000 0.773 13 P CB -0.096 31.610 31.700 0.011 0.000 0.837 14 A N 2.236 125.051 122.820 -0.008 0.000 2.587 14 A HA -0.102 4.218 4.320 0.001 0.000 0.233 14 A C 1.702 179.247 177.584 -0.066 0.000 1.049 14 A CA 0.310 52.334 52.037 -0.021 0.000 0.754 14 A CB -0.227 18.780 19.000 0.011 0.000 0.977 14 A HN 0.690 nan 8.150 nan 0.000 0.509 15 K N 0.720 121.026 120.400 -0.157 0.000 2.074 15 K HA -0.159 4.161 4.320 0.001 0.000 0.209 15 K C -0.511 175.857 176.600 -0.387 0.000 1.048 15 K CA 1.457 57.526 56.287 -0.363 0.000 0.926 15 K CB -0.202 31.902 32.500 -0.660 0.000 0.713 15 K HN 0.713 nan 8.250 nan 0.000 0.444 16 Y N -0.449 119.860 120.300 0.016 0.000 2.446 16 Y HA 0.200 4.751 4.550 0.001 0.000 0.338 16 Y C 0.897 176.794 175.900 -0.006 0.000 1.055 16 Y CA -0.821 57.285 58.100 0.010 0.000 1.101 16 Y CB 1.318 39.782 38.460 0.007 0.000 1.221 16 Y HN -0.187 nan 8.280 nan 0.000 0.460 17 L N 1.327 122.648 121.223 0.165 0.000 2.217 17 L HA 0.015 4.356 4.340 0.001 0.000 0.211 17 L C 0.037 176.901 176.870 -0.010 0.000 1.107 17 L CA 0.957 55.815 54.840 0.030 0.000 0.783 17 L CB -0.146 41.887 42.059 -0.043 0.000 0.919 17 L HN 0.388 nan 8.230 nan 0.000 0.442 18 L N 0.035 121.271 121.223 0.021 0.000 2.331 18 L HA 0.419 4.759 4.340 0.001 0.000 0.275 18 L C -1.976 174.911 176.870 0.027 0.000 1.022 18 L CA -2.104 52.732 54.840 -0.008 0.000 0.812 18 L CB 1.101 43.140 42.059 -0.033 0.000 1.257 18 L HN -0.164 nan 8.230 nan 0.000 0.435 19 P HA 0.088 nan 4.420 nan 0.000 0.273 19 P C -0.849 176.464 177.300 0.022 0.000 1.250 19 P CA -0.551 62.568 63.100 0.031 0.000 0.793 19 P CB 0.378 32.092 31.700 0.023 0.000 1.011 20 E N -0.312 119.907 120.200 0.032 0.000 2.467 20 E HA 0.021 4.372 4.350 0.001 0.000 0.264 20 E C 0.195 176.810 176.600 0.024 0.000 1.020 20 E CA -0.259 56.156 56.400 0.024 0.000 0.945 20 E CB 0.315 30.040 29.700 0.043 0.000 0.942 20 E HN 0.189 nan 8.360 nan 0.000 0.449 21 V N 3.128 123.053 119.914 0.019 0.000 2.788 21 V HA -0.050 4.070 4.120 0.001 0.000 0.307 21 V C 0.566 176.701 176.094 0.069 0.000 1.069 21 V CA 0.484 62.802 62.300 0.031 0.000 1.173 21 V CB 0.701 32.525 31.823 0.001 0.000 0.925 21 V HN 0.878 nan 8.190 nan 0.000 0.492 22 T N 3.608 118.197 114.554 0.059 0.000 2.860 22 T HA 0.166 4.517 4.350 0.001 0.000 0.299 22 T C 1.189 175.943 174.700 0.090 0.000 1.045 22 T CA 0.262 62.398 62.100 0.059 0.000 1.071 22 T CB 1.425 70.316 68.868 0.039 0.000 0.985 22 T HN 0.784 nan 8.240 nan 0.000 0.537 23 V N 2.544 122.497 119.914 0.065 0.000 2.250 23 V HA -0.179 3.942 4.120 0.001 0.000 0.250 23 V C 2.445 178.582 176.094 0.071 0.000 1.060 23 V CA 2.032 64.364 62.300 0.054 0.000 1.030 23 V CB -0.934 30.889 31.823 0.000 0.000 0.643 23 V HN 0.890 nan 8.190 nan 0.000 0.445 24 L N -0.111 121.139 121.223 0.045 0.000 2.187 24 L HA -0.152 4.188 4.340 0.001 0.000 0.213 24 L C 2.041 178.939 176.870 0.047 0.000 1.100 24 L CA 1.896 56.756 54.840 0.034 0.000 0.765 24 L CB -0.525 41.542 42.059 0.013 0.000 0.904 24 L HN 0.420 nan 8.230 nan 0.000 0.437 25 D N -1.968 118.470 120.400 0.063 0.000 2.360 25 D HA -0.036 4.604 4.640 0.001 0.000 0.210 25 D C 0.394 176.736 176.300 0.069 0.000 1.047 25 D CA -0.078 53.951 54.000 0.049 0.000 0.854 25 D CB 0.050 40.870 40.800 0.032 0.000 0.936 25 D HN 0.161 nan 8.370 nan 0.000 0.514 26 Y N 1.564 121.860 120.300 -0.006 0.000 2.895 26 Y HA 0.135 4.685 4.550 0.001 0.000 0.334 26 Y C 1.641 177.540 175.900 -0.003 0.000 1.261 26 Y CA 1.345 59.442 58.100 -0.005 0.000 1.560 26 Y CB 0.387 38.843 38.460 -0.007 0.000 1.253 26 Y HN 0.247 nan 8.280 nan 0.000 0.582 27 G N 3.844 112.328 108.800 -0.527 0.000 2.168 27 G HA2 -0.318 3.642 3.960 0.001 0.000 0.263 27 G HA3 -0.318 3.642 3.960 0.001 0.000 0.263 27 G C 0.153 175.002 174.900 -0.085 0.000 0.977 27 G CA 0.313 45.255 45.100 -0.265 0.000 0.659 27 G HN 0.605 nan 8.290 nan 0.000 0.533 28 K N 0.567 120.936 120.400 -0.052 0.000 2.144 28 K HA 0.418 4.739 4.320 0.001 0.000 0.270 28 K C 0.638 177.267 176.600 0.049 0.000 1.005 28 K CA -0.610 55.692 56.287 0.025 0.000 0.932 28 K CB 0.952 33.476 32.500 0.040 0.000 1.021 28 K HN 0.187 nan 8.250 nan 0.000 0.462 29 K N 0.979 121.470 120.400 0.152 0.000 2.436 29 K HA -0.022 4.298 4.320 0.001 0.000 0.275 29 K C -0.112 176.545 176.600 0.095 0.000 0.999 29 K CA -0.196 56.160 56.287 0.115 0.000 0.980 29 K CB 0.496 33.068 32.500 0.121 0.000 0.919 29 K HN 0.493 nan 8.250 nan 0.000 0.484 30 C N 4.181 123.486 119.300 0.008 0.000 2.285 30 C HA 0.385 4.846 4.460 0.001 0.000 0.335 30 C C -0.324 174.642 174.990 -0.039 0.000 1.267 30 C CA -0.567 58.452 59.018 0.002 0.000 1.762 30 C CB -0.542 27.188 27.740 -0.016 0.000 2.365 30 C HN 0.481 nan 8.230 nan 0.000 0.527 31 V N 7.860 127.748 119.914 -0.043 0.000 2.357 31 V HA 0.352 4.473 4.120 0.001 0.000 0.284 31 V C 0.047 176.157 176.094 0.027 0.000 1.018 31 V CA -0.387 61.861 62.300 -0.086 0.000 0.841 31 V CB 1.345 32.992 31.823 -0.294 0.000 0.991 31 V HN 0.736 nan 8.190 nan 0.000 0.437 32 V N 6.968 126.913 119.914 0.052 0.000 2.432 32 V HA 0.490 4.611 4.120 0.001 0.000 0.275 32 V C -0.044 176.124 176.094 0.123 0.000 1.043 32 V CA -0.210 62.156 62.300 0.111 0.000 0.925 32 V CB 1.388 33.294 31.823 0.139 0.000 0.985 32 V HN 0.673 nan 8.190 nan 0.000 0.466 33 I N 3.494 124.156 120.570 0.153 0.000 2.466 33 I HA 0.380 4.551 4.170 0.001 0.000 0.289 33 I C -0.280 175.904 176.117 0.111 0.000 1.026 33 I CA -0.594 60.815 61.300 0.181 0.000 1.078 33 I CB 2.055 40.257 38.000 0.338 0.000 1.249 33 I HN 0.559 nan 8.210 nan 0.000 0.429 34 D N 3.584 124.046 120.400 0.103 0.000 2.358 34 D HA 0.171 4.811 4.640 0.001 0.000 0.244 34 D C 0.354 176.701 176.300 0.079 0.000 1.163 34 D CA -0.169 53.872 54.000 0.068 0.000 0.945 34 D CB 1.343 42.179 40.800 0.059 0.000 1.152 34 D HN 0.363 nan 8.370 nan 0.000 0.451 35 L N 1.133 122.399 121.223 0.071 0.000 2.194 35 L HA 0.268 4.609 4.340 0.001 0.000 0.197 35 L C -0.069 176.881 176.870 0.132 0.000 1.106 35 L CA 1.013 55.913 54.840 0.101 0.000 0.785 35 L CB -0.414 41.702 42.059 0.095 0.000 0.960 35 L HN 0.424 nan 8.230 nan 0.000 0.465 36 D N 1.257 121.739 120.400 0.138 0.000 2.371 36 D HA 0.140 4.780 4.640 0.001 0.000 0.256 36 D C 0.314 176.664 176.300 0.084 0.000 1.193 36 D CA 0.339 54.425 54.000 0.143 0.000 0.881 36 D CB 1.216 42.093 40.800 0.129 0.000 1.143 36 D HN 0.220 nan 8.370 nan 0.000 0.473 37 E N 0.070 120.329 120.200 0.098 0.000 3.673 37 E HA -0.205 4.146 4.350 0.001 0.000 0.309 37 E C 0.864 177.483 176.600 0.033 0.000 0.819 37 E CA 1.547 57.935 56.400 -0.021 0.000 1.111 37 E CB -1.408 28.129 29.700 -0.270 0.000 1.561 37 E HN 0.460 nan 8.360 nan 0.000 0.450 38 T N -1.260 113.336 114.554 0.069 0.000 3.053 38 T HA 0.253 4.604 4.350 0.001 0.000 0.236 38 T C 1.691 176.401 174.700 0.017 0.000 0.996 38 T CA 0.962 63.088 62.100 0.044 0.000 1.185 38 T CB 0.122 69.027 68.868 0.060 0.000 0.892 38 T HN 0.102 nan 8.240 nan 0.000 0.432 39 L N 1.023 122.288 121.223 0.071 0.000 2.500 39 L HA 0.383 4.724 4.340 0.001 0.000 0.219 39 L C 0.494 177.394 176.870 0.049 0.000 1.057 39 L CA -0.072 54.801 54.840 0.054 0.000 0.854 39 L CB 0.532 42.696 42.059 0.175 0.000 1.078 39 L HN 0.172 nan 8.230 nan 0.000 0.480 40 V N -3.753 116.261 119.914 0.167 0.000 3.181 40 V HA 0.577 4.698 4.120 0.001 0.000 0.308 40 V C -1.593 174.751 176.094 0.418 0.000 1.214 40 V CA -0.806 61.652 62.300 0.264 0.000 1.053 40 V CB 2.250 34.222 31.823 0.248 0.000 1.069 40 V HN 0.134 nan 8.190 nan 0.000 0.441 41 H N 0.450 119.750 119.070 0.384 0.000 2.744 41 H HA 0.820 5.376 4.556 0.001 0.000 0.339 41 H C -0.759 174.674 175.328 0.175 0.000 1.004 41 H CA 0.131 56.304 56.048 0.208 0.000 1.257 41 H CB 1.877 31.671 29.762 0.053 0.000 1.552 41 H HN 0.955 nan 8.280 nan 0.000 0.522 42 S N 2.705 118.153 115.700 -0.420 0.000 2.621 42 S HA 0.714 5.185 4.470 0.001 0.000 0.302 42 S C -0.919 173.348 174.600 -0.555 0.000 1.093 42 S CA -0.734 57.280 58.200 -0.310 0.000 1.017 42 S CB 1.612 64.775 63.200 -0.062 0.000 1.077 42 S HN 0.654 nan 8.310 nan 0.000 0.517 43 S N 0.008 115.520 115.700 -0.313 0.000 2.537 43 S HA 0.491 4.962 4.470 0.001 0.000 0.271 43 S C -0.439 174.090 174.600 -0.118 0.000 1.148 43 S CA -0.607 57.445 58.200 -0.247 0.000 0.868 43 S CB 0.243 63.388 63.200 -0.092 0.000 1.115 43 S HN 0.441 nan 8.310 nan 0.000 0.461 44 F N 2.144 122.150 119.950 0.093 0.000 2.451 44 F HA 0.237 4.765 4.527 0.001 0.000 0.299 44 F C 1.575 177.471 175.800 0.160 0.000 1.101 44 F CA 0.616 58.713 58.000 0.163 0.000 1.436 44 F CB 0.012 39.057 39.000 0.075 0.000 1.074 44 F HN 0.437 nan 8.300 nan 0.000 0.553 45 K N 2.663 123.169 120.400 0.177 0.000 2.316 45 K HA 0.197 4.517 4.320 0.001 0.000 0.289 45 K C -2.671 173.723 176.600 -0.343 0.000 1.070 45 K CA -1.928 54.352 56.287 -0.012 0.000 0.928 45 K CB 0.636 33.136 32.500 -0.001 0.000 1.039 45 K HN -0.120 nan 8.250 nan 0.000 0.480 46 P HA 0.040 nan 4.420 nan 0.000 0.267 46 P C -0.732 176.196 177.300 -0.621 0.000 1.209 46 P CA 0.030 62.444 63.100 -1.144 0.000 0.763 46 P CB 0.308 31.687 31.700 -0.535 0.000 0.816 47 I N -0.952 119.256 120.570 -0.602 0.000 2.689 47 I HA 0.443 4.614 4.170 0.001 0.000 0.299 47 I C 0.955 177.038 176.117 -0.055 0.000 1.059 47 I CA -0.847 60.337 61.300 -0.194 0.000 1.055 47 I CB 2.435 40.381 38.000 -0.089 0.000 1.243 47 I HN 0.176 nan 8.210 nan 0.000 0.425 48 S N 1.932 117.625 115.700 -0.012 0.000 2.428 48 S HA -0.134 4.336 4.470 0.001 0.000 0.230 48 S C 1.080 175.714 174.600 0.057 0.000 1.014 48 S CA 0.894 59.115 58.200 0.035 0.000 0.957 48 S CB -0.610 62.603 63.200 0.022 0.000 0.784 48 S HN 0.889 nan 8.310 nan 0.000 0.499 49 N N 2.132 120.861 118.700 0.048 0.000 2.276 49 N HA 0.285 5.025 4.740 0.001 0.000 0.212 49 N C 0.289 175.834 175.510 0.059 0.000 1.127 49 N CA 0.277 53.357 53.050 0.049 0.000 0.834 49 N CB -0.233 38.277 38.487 0.039 0.000 1.014 49 N HN 0.473 nan 8.380 nan 0.000 0.491 50 A N 0.809 123.689 122.820 0.099 0.000 2.555 50 A HA 0.002 4.323 4.320 0.001 0.000 0.233 50 A C 0.801 178.388 177.584 0.004 0.000 1.060 50 A CA 0.093 52.190 52.037 0.100 0.000 0.759 50 A CB 0.342 19.486 19.000 0.240 0.000 0.995 50 A HN 0.254 nan 8.150 nan 0.000 0.506 51 D N 0.064 120.375 120.400 -0.148 0.000 2.183 51 D HA 0.096 4.737 4.640 0.001 0.000 0.205 51 D C -0.405 175.723 176.300 -0.287 0.000 0.962 51 D CA 1.452 55.229 54.000 -0.372 0.000 0.849 51 D CB 0.042 40.394 40.800 -0.746 0.000 0.978 51 D HN 0.458 nan 8.370 nan 0.000 0.488 52 F N -0.147 119.838 119.950 0.059 0.000 2.601 52 F HA 0.492 5.019 4.527 0.001 0.000 0.309 52 F C -0.190 175.603 175.800 -0.010 0.000 1.089 52 F CA -1.187 56.823 58.000 0.017 0.000 0.940 52 F CB 1.482 40.482 39.000 0.001 0.000 1.273 52 F HN -0.359 nan 8.300 nan 0.000 0.450 53 I N 2.524 123.179 120.570 0.140 0.000 2.436 53 I HA 0.596 4.766 4.170 0.001 0.000 0.289 53 I C -1.201 174.899 176.117 -0.028 0.000 1.010 53 I CA -0.911 60.358 61.300 -0.052 0.000 1.098 53 I CB 2.043 39.942 38.000 -0.168 0.000 1.266 53 I HN 0.236 nan 8.210 nan 0.000 0.434 54 V N 7.764 127.652 119.914 -0.043 0.000 2.483 54 V HA 0.395 4.516 4.120 0.001 0.000 0.297 54 V C -2.433 173.664 176.094 0.006 0.000 1.027 54 V CA -1.753 60.541 62.300 -0.010 0.000 0.855 54 V CB 1.853 33.688 31.823 0.021 0.000 0.995 54 V HN 0.522 nan 8.190 nan 0.000 0.424 55 P HA 0.353 nan 4.420 nan 0.000 0.287 55 P C -0.861 176.484 177.300 0.075 0.000 1.307 55 P CA -0.228 62.894 63.100 0.037 0.000 0.777 55 P CB 1.316 33.022 31.700 0.010 0.000 0.883 56 V N 3.732 123.730 119.914 0.141 0.000 2.444 56 V HA 0.242 4.362 4.120 0.001 0.000 0.294 56 V C 0.488 176.692 176.094 0.182 0.000 1.022 56 V CA -0.735 61.663 62.300 0.163 0.000 0.850 56 V CB 1.716 33.669 31.823 0.215 0.000 0.992 56 V HN 0.488 nan 8.190 nan 0.000 0.426 57 E N 4.778 125.049 120.200 0.118 0.000 2.166 57 E HA 0.347 4.697 4.350 0.001 0.000 0.279 57 E C -1.031 175.648 176.600 0.131 0.000 1.095 57 E CA -0.151 56.312 56.400 0.105 0.000 0.888 57 E CB 0.477 30.208 29.700 0.051 0.000 1.041 57 E HN 0.579 nan 8.360 nan 0.000 0.414 58 I N 4.645 125.336 120.570 0.201 0.000 2.382 58 I HA 0.133 4.303 4.170 0.001 0.000 0.285 58 I C -0.714 175.477 176.117 0.123 0.000 1.007 58 I CA -0.656 60.730 61.300 0.143 0.000 1.142 58 I CB 1.429 39.468 38.000 0.066 0.000 1.289 58 I HN 0.499 nan 8.210 nan 0.000 0.453 59 D N 5.472 125.911 120.400 0.065 0.000 2.705 59 D HA -0.165 4.475 4.640 0.001 0.000 0.240 59 D C 1.107 177.427 176.300 0.033 0.000 1.137 59 D CA 1.733 55.758 54.000 0.042 0.000 0.677 59 D CB -1.050 39.770 40.800 0.034 0.000 1.049 59 D HN 1.106 nan 8.370 nan 0.000 0.427 60 G N -1.301 107.516 108.800 0.027 0.000 2.234 60 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 60 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 60 G C 0.492 175.391 174.900 -0.003 0.000 0.987 60 G CA 0.764 45.870 45.100 0.010 0.000 0.625 60 G HN 0.951 nan 8.290 nan 0.000 0.532 61 T N 0.774 115.329 114.554 0.002 0.000 2.807 61 T HA 0.639 4.989 4.350 0.001 0.000 0.279 61 T C 0.246 174.876 174.700 -0.117 0.000 0.993 61 T CA -0.775 61.279 62.100 -0.077 0.000 0.970 61 T CB 0.656 69.451 68.868 -0.120 0.000 0.950 61 T HN 0.331 nan 8.240 nan 0.000 0.441 62 I N 5.412 125.885 120.570 -0.161 0.000 2.352 62 I HA 0.261 4.431 4.170 0.001 0.000 0.290 62 I C -0.152 175.830 176.117 -0.226 0.000 1.036 62 I CA -0.500 60.742 61.300 -0.096 0.000 1.336 62 I CB 0.540 38.516 38.000 -0.040 0.000 1.407 62 I HN 0.731 nan 8.210 nan 0.000 0.497 63 H N 4.708 123.810 119.070 0.053 0.000 2.457 63 H HA 0.307 4.863 4.556 0.001 0.000 0.335 63 H C -0.378 175.041 175.328 0.151 0.000 1.115 63 H CA -0.702 55.405 56.048 0.098 0.000 1.219 63 H CB 1.113 30.927 29.762 0.087 0.000 1.471 63 H HN 0.387 nan 8.280 nan 0.000 0.491 64 Q N 1.925 121.865 119.800 0.233 0.000 2.304 64 Q HA 0.256 4.596 4.340 0.001 0.000 0.260 64 Q C -0.439 175.601 176.000 0.066 0.000 0.965 64 Q CA -0.320 55.512 55.803 0.049 0.000 0.898 64 Q CB 1.729 30.420 28.738 -0.078 0.000 1.196 64 Q HN 0.360 nan 8.270 nan 0.000 0.402 65 V N 3.885 123.747 119.914 -0.087 0.000 2.448 65 V HA 0.319 4.439 4.120 0.001 0.000 0.295 65 V C -0.914 175.054 176.094 -0.210 0.000 1.025 65 V CA -0.794 61.466 62.300 -0.067 0.000 0.859 65 V CB 0.850 32.679 31.823 0.009 0.000 0.988 65 V HN 0.587 nan 8.190 nan 0.000 0.431 66 Y N 3.246 123.564 120.300 0.031 0.000 2.335 66 Y HA 0.616 5.166 4.550 0.001 0.000 0.339 66 Y C 0.069 175.983 175.900 0.023 0.000 0.987 66 Y CA -0.805 57.320 58.100 0.043 0.000 1.140 66 Y CB 1.785 40.263 38.460 0.030 0.000 1.173 66 Y HN 0.371 nan 8.280 nan 0.000 0.486 67 V N 5.683 125.692 119.914 0.159 0.000 2.409 67 V HA 0.388 4.509 4.120 0.001 0.000 0.291 67 V C -0.283 175.822 176.094 0.018 0.000 1.020 67 V CA -0.961 61.413 62.300 0.123 0.000 0.848 67 V CB 1.483 33.458 31.823 0.253 0.000 0.990 67 V HN 0.627 nan 8.190 nan 0.000 0.430 68 L N 4.534 125.823 121.223 0.110 0.000 2.309 68 L HA 0.538 4.879 4.340 0.001 0.000 0.282 68 L C 0.231 177.202 176.870 0.167 0.000 1.036 68 L CA -0.667 54.265 54.840 0.153 0.000 0.806 68 L CB 1.623 43.901 42.059 0.364 0.000 1.220 68 L HN 0.564 nan 8.230 nan 0.000 0.429 69 K N 2.902 123.272 120.400 -0.051 0.000 2.249 69 K HA 0.283 4.603 4.320 0.001 0.000 0.280 69 K C -0.149 176.204 176.600 -0.412 0.000 1.033 69 K CA -0.542 55.659 56.287 -0.144 0.000 0.946 69 K CB 1.105 33.506 32.500 -0.165 0.000 1.005 69 K HN 0.419 nan 8.250 nan 0.000 0.469 70 R N 3.311 123.339 120.500 -0.786 0.000 2.590 70 R HA 0.074 4.415 4.340 0.001 0.000 0.274 70 R C -2.272 173.575 176.300 -0.754 0.000 1.061 70 R CA -1.309 53.857 56.100 -1.556 0.000 1.081 70 R CB 0.290 29.861 30.300 -1.216 0.000 0.984 70 R HN 0.290 nan 8.270 nan 0.000 0.448 71 P HA -0.096 nan 4.420 nan 0.000 0.264 71 P C -0.972 176.168 177.300 -0.267 0.000 1.183 71 P CA 0.782 63.643 63.100 -0.399 0.000 0.763 71 P CB 0.311 31.843 31.700 -0.281 0.000 0.807 72 H N -1.017 117.996 119.070 -0.094 0.000 3.047 72 H HA -0.149 4.407 4.556 0.001 0.000 0.263 72 H C 1.236 176.571 175.328 0.012 0.000 1.168 72 H CA 0.563 56.592 56.048 -0.032 0.000 1.152 72 H CB -1.907 27.842 29.762 -0.022 0.000 1.278 72 H HN 0.248 nan 8.280 nan 0.000 0.339 73 V N 0.814 120.760 119.914 0.054 0.000 2.427 73 V HA -0.205 3.916 4.120 0.001 0.000 0.248 73 V C 1.884 178.109 176.094 0.219 0.000 1.051 73 V CA 2.552 64.931 62.300 0.131 0.000 1.048 73 V CB 0.016 31.873 31.823 0.056 0.000 0.666 73 V HN 0.311 nan 8.190 nan 0.000 0.456 74 D N -0.215 120.291 120.400 0.177 0.000 2.092 74 D HA -0.229 4.411 4.640 0.001 0.000 0.193 74 D C 2.120 178.392 176.300 -0.046 0.000 0.994 74 D CA 1.947 56.029 54.000 0.136 0.000 0.828 74 D CB -0.315 40.592 40.800 0.177 0.000 0.963 74 D HN 0.633 nan 8.370 nan 0.000 0.450 75 E N -0.669 119.542 120.200 0.018 0.000 2.106 75 E HA -0.157 4.194 4.350 0.001 0.000 0.192 75 E C 2.025 178.633 176.600 0.013 0.000 0.984 75 E CA 0.271 56.658 56.400 -0.021 0.000 0.806 75 E CB -0.138 29.592 29.700 0.049 0.000 0.750 75 E HN 0.167 nan 8.360 nan 0.000 0.458 76 F N 1.486 121.417 119.950 -0.030 0.000 2.046 76 F HA -0.218 4.310 4.527 0.001 0.000 0.297 76 F C 1.966 177.723 175.800 -0.072 0.000 1.123 76 F CA 1.605 59.590 58.000 -0.025 0.000 1.199 76 F CB -0.423 38.582 39.000 0.009 0.000 0.972 76 F HN -0.019 nan 8.300 nan 0.000 0.474 77 L N -0.150 120.989 121.223 -0.141 0.000 2.046 77 L HA -0.236 4.104 4.340 0.001 0.000 0.208 77 L C 2.581 179.241 176.870 -0.349 0.000 1.077 77 L CA 1.450 56.121 54.840 -0.282 0.000 0.747 77 L CB -0.921 41.123 42.059 -0.024 0.000 0.896 77 L HN 0.260 nan 8.230 nan 0.000 0.432 78 Q N -0.438 119.132 119.800 -0.382 0.000 2.077 78 Q HA -0.281 4.060 4.340 0.001 0.000 0.206 78 Q C 2.368 178.167 176.000 -0.334 0.000 0.989 78 Q CA 1.688 57.222 55.803 -0.447 0.000 0.853 78 Q CB -0.177 28.235 28.738 -0.544 0.000 0.907 78 Q HN 0.212 nan 8.270 nan 0.000 0.418 79 R N 0.449 120.772 120.500 -0.296 0.000 2.073 79 R HA -0.075 4.265 4.340 0.001 0.000 0.234 79 R C 2.099 178.211 176.300 -0.313 0.000 1.134 79 R CA 1.539 57.484 56.100 -0.257 0.000 0.952 79 R CB -0.330 29.870 30.300 -0.168 0.000 0.850 79 R HN 0.228 nan 8.270 nan 0.000 0.433 80 M N -0.753 118.603 119.600 -0.407 0.000 2.108 80 M HA -0.018 4.463 4.480 0.001 0.000 0.261 80 M C 2.192 178.336 176.300 -0.259 0.000 1.066 80 M CA 1.896 56.996 55.300 -0.334 0.000 1.107 80 M CB -1.551 30.711 32.600 -0.563 0.000 1.356 80 M HN 0.368 nan 8.290 nan 0.000 0.406 81 G N -0.277 108.349 108.800 -0.291 0.000 2.448 81 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 81 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 81 G C 1.571 176.347 174.900 -0.207 0.000 1.127 81 G CA 0.500 45.464 45.100 -0.227 0.000 0.766 81 G HN 0.552 nan 8.290 nan 0.000 0.552 82 Q N -0.736 118.913 119.800 -0.251 0.000 2.137 82 Q HA 0.209 4.550 4.340 0.001 0.000 0.198 82 Q C 2.470 178.282 176.000 -0.314 0.000 0.960 82 Q CA 0.559 56.217 55.803 -0.242 0.000 0.847 82 Q CB -0.005 28.596 28.738 -0.229 0.000 0.915 82 Q HN 0.442 nan 8.270 nan 0.000 0.448 83 L N -1.160 119.757 121.223 -0.510 0.000 2.357 83 L HA 0.172 4.512 4.340 0.001 0.000 0.211 83 L C 0.017 176.362 176.870 -0.874 0.000 1.075 83 L CA 0.140 54.469 54.840 -0.853 0.000 0.830 83 L CB 0.384 41.620 42.059 -1.372 0.000 0.996 83 L HN 0.030 nan 8.230 nan 0.000 0.467 84 F N -1.317 118.565 119.950 -0.113 0.000 2.631 84 F HA 0.317 4.845 4.527 0.001 0.000 0.328 84 F C 0.350 176.100 175.800 -0.082 0.000 1.067 84 F CA -1.433 56.513 58.000 -0.091 0.000 0.969 84 F CB 0.850 39.783 39.000 -0.111 0.000 1.332 84 F HN -0.271 nan 8.300 nan 0.000 0.490 85 E N 1.418 121.715 120.200 0.161 0.000 1.932 85 E HA 0.285 4.636 4.350 0.001 0.000 0.275 85 E C -1.273 175.383 176.600 0.094 0.000 1.159 85 E CA -0.260 56.190 56.400 0.083 0.000 0.905 85 E CB 0.174 29.904 29.700 0.049 0.000 1.059 85 E HN 0.594 nan 8.360 nan 0.000 0.400 86 C N 3.968 123.321 119.300 0.088 0.000 2.435 86 C HA 0.435 4.896 4.460 0.001 0.000 0.375 86 C C 0.124 175.283 174.990 0.281 0.000 1.281 86 C CA -0.857 58.248 59.018 0.146 0.000 1.963 86 C CB 0.206 27.970 27.740 0.041 0.000 2.490 86 C HN 0.450 nan 8.230 nan 0.000 0.557 87 V N 4.608 124.690 119.914 0.280 0.000 2.531 87 V HA 0.353 4.473 4.120 0.001 0.000 0.301 87 V C -0.298 175.801 176.094 0.009 0.000 1.034 87 V CA -0.448 61.941 62.300 0.148 0.000 0.865 87 V CB 1.599 33.446 31.823 0.041 0.000 0.995 87 V HN 0.711 nan 8.190 nan 0.000 0.424 88 L N 5.632 126.614 121.223 -0.401 0.000 2.319 88 L HA 0.539 4.880 4.340 0.001 0.000 0.280 88 L C -0.904 175.793 176.870 -0.289 0.000 1.099 88 L CA 0.446 54.889 54.840 -0.662 0.000 0.828 88 L CB 0.371 41.699 42.059 -1.218 0.000 1.150 88 L HN 0.632 nan 8.230 nan 0.000 0.442 89 F N 4.474 124.255 119.950 -0.283 0.000 2.745 89 F HA 0.359 4.886 4.527 0.001 0.000 0.343 89 F C -0.576 175.154 175.800 -0.117 0.000 1.196 89 F CA -0.624 57.256 58.000 -0.201 0.000 1.021 89 F CB 1.518 40.453 39.000 -0.108 0.000 1.297 89 F HN 0.510 nan 8.300 nan 0.000 0.486 90 T N 3.203 117.940 114.554 0.305 0.000 2.887 90 T HA 0.584 4.934 4.350 0.001 0.000 0.288 90 T C 0.484 175.315 174.700 0.219 0.000 1.021 90 T CA 0.099 62.304 62.100 0.175 0.000 1.000 90 T CB 1.864 70.826 68.868 0.155 0.000 1.034 90 T HN 0.671 nan 8.240 nan 0.000 0.467 91 A N 2.851 125.730 122.820 0.099 0.000 2.238 91 A HA 0.389 4.710 4.320 0.001 0.000 0.208 91 A C 1.294 178.902 177.584 0.040 0.000 1.177 91 A CA 0.002 52.073 52.037 0.057 0.000 0.804 91 A CB -0.315 18.629 19.000 -0.093 0.000 0.823 91 A HN 0.662 nan 8.150 nan 0.000 0.482 92 S N -0.494 115.290 115.700 0.140 0.000 2.608 92 S HA 0.475 4.946 4.470 0.001 0.000 0.261 92 S C 0.208 174.955 174.600 0.245 0.000 1.314 92 S CA -0.335 57.978 58.200 0.188 0.000 0.992 92 S CB 0.426 63.849 63.200 0.372 0.000 0.935 92 S HN 0.406 nan 8.310 nan 0.000 0.564 93 L N 1.563 122.896 121.223 0.185 0.000 2.375 93 L HA 0.331 4.672 4.340 0.001 0.000 0.271 93 L C 1.488 178.342 176.870 -0.027 0.000 1.107 93 L CA -0.505 54.389 54.840 0.089 0.000 0.806 93 L CB 0.557 42.644 42.059 0.047 0.000 1.146 93 L HN 0.846 nan 8.230 nan 0.000 0.447 94 A N 2.705 125.260 122.820 -0.442 0.000 1.972 94 A HA -0.185 4.136 4.320 0.001 0.000 0.219 94 A C 2.096 179.438 177.584 -0.405 0.000 1.169 94 A CA 1.800 53.244 52.037 -0.988 0.000 0.635 94 A CB -0.495 17.627 19.000 -1.463 0.000 0.810 94 A HN 0.919 nan 8.150 nan 0.000 0.446 95 K N -1.796 118.485 120.400 -0.198 0.000 2.211 95 K HA -0.176 4.145 4.320 0.001 0.000 0.203 95 K C 1.892 178.496 176.600 0.008 0.000 1.050 95 K CA 1.651 57.888 56.287 -0.083 0.000 0.945 95 K CB -0.450 32.032 32.500 -0.030 0.000 0.732 95 K HN 0.536 nan 8.250 nan 0.000 0.451 96 Y N 1.201 121.458 120.300 -0.072 0.000 2.205 96 Y HA 0.229 4.780 4.550 0.001 0.000 0.292 96 Y C 2.446 178.336 175.900 -0.016 0.000 1.119 96 Y CA 0.937 59.017 58.100 -0.032 0.000 1.117 96 Y CB -0.476 37.975 38.460 -0.016 0.000 1.037 96 Y HN 0.047 nan 8.280 nan 0.000 0.510 97 A N 0.332 122.957 122.820 -0.325 0.000 1.930 97 A HA -0.143 4.177 4.320 0.001 0.000 0.217 97 A C 1.915 179.409 177.584 -0.150 0.000 1.175 97 A CA 1.881 53.720 52.037 -0.329 0.000 0.627 97 A CB -0.862 18.239 19.000 0.169 0.000 0.815 97 A HN 0.572 nan 8.150 nan 0.000 0.443 98 D N -0.308 120.030 120.400 -0.103 0.000 2.084 98 D HA -0.085 4.555 4.640 0.001 0.000 0.194 98 D C -0.391 175.838 176.300 -0.119 0.000 0.990 98 D CA 1.643 55.611 54.000 -0.053 0.000 0.826 98 D CB -1.295 39.442 40.800 -0.105 0.000 0.971 98 D HN 0.291 nan 8.370 nan 0.000 0.453 99 P HA -0.084 nan 4.420 nan 0.000 0.216 99 P C 1.882 179.035 177.300 -0.246 0.000 1.153 99 P CA 0.682 63.676 63.100 -0.176 0.000 0.848 99 P CB 0.024 31.639 31.700 -0.142 0.000 0.787 100 V N 0.497 120.234 119.914 -0.296 0.000 2.332 100 V HA -0.277 3.844 4.120 0.001 0.000 0.248 100 V C 2.562 178.518 176.094 -0.231 0.000 1.055 100 V CA 2.319 64.447 62.300 -0.287 0.000 1.038 100 V CB -1.850 29.783 31.823 -0.317 0.000 0.651 100 V HN 0.113 nan 8.190 nan 0.000 0.450 101 A N -0.225 122.501 122.820 -0.157 0.000 1.933 101 A HA -0.246 4.075 4.320 0.001 0.000 0.218 101 A C 1.978 179.507 177.584 -0.090 0.000 1.175 101 A CA 1.964 53.967 52.037 -0.057 0.000 0.628 101 A CB -0.580 18.407 19.000 -0.022 0.000 0.814 101 A HN 0.542 nan 8.150 nan 0.000 0.444 102 D N -0.004 120.303 120.400 -0.156 0.000 2.144 102 D HA -0.094 4.546 4.640 0.001 0.000 0.199 102 D C 1.910 178.032 176.300 -0.297 0.000 0.984 102 D CA 1.051 54.941 54.000 -0.183 0.000 0.834 102 D CB -0.239 40.459 40.800 -0.170 0.000 0.955 102 D HN 0.477 nan 8.370 nan 0.000 0.465 103 L N -0.206 120.750 121.223 -0.445 0.000 2.131 103 L HA -0.050 4.290 4.340 0.001 0.000 0.206 103 L C 2.297 178.780 176.870 -0.646 0.000 1.087 103 L CA 0.284 54.694 54.840 -0.717 0.000 0.767 103 L CB -0.166 41.111 42.059 -1.303 0.000 0.917 103 L HN 0.038 nan 8.230 nan 0.000 0.441 104 L N -0.151 120.824 121.223 -0.414 0.000 2.072 104 L HA -0.040 4.301 4.340 0.001 0.000 0.205 104 L C 0.813 177.615 176.870 -0.113 0.000 1.079 104 L CA 1.522 56.355 54.840 -0.012 0.000 0.752 104 L CB -0.129 42.047 42.059 0.196 0.000 0.906 104 L HN 0.116 nan 8.230 nan 0.000 0.436 105 D N -0.674 119.643 120.400 -0.138 0.000 2.499 105 D HA 0.153 4.794 4.640 0.001 0.000 0.225 105 D C 0.825 176.843 176.300 -0.470 0.000 1.124 105 D CA -0.081 53.808 54.000 -0.185 0.000 0.938 105 D CB 0.409 41.282 40.800 0.121 0.000 1.014 105 D HN 0.159 nan 8.370 nan 0.000 0.517 106 R N 2.182 121.980 120.500 -1.170 0.000 2.299 106 R HA 0.105 4.445 4.340 0.001 0.000 0.197 106 R C 0.482 176.256 176.300 -0.877 0.000 0.971 106 R CA 0.372 55.808 56.100 -1.106 0.000 1.030 106 R CB 0.469 29.962 30.300 -1.345 0.000 0.932 106 R HN 0.552 nan 8.270 nan 0.000 0.477 107 W N -0.142 121.132 121.300 -0.044 0.000 2.862 107 W HA 0.347 5.008 4.660 0.001 0.000 0.376 107 W C 0.542 177.024 176.519 -0.061 0.000 1.028 107 W CA -0.146 57.167 57.345 -0.054 0.000 1.757 107 W CB 0.409 29.828 29.460 -0.068 0.000 1.128 107 W HN 0.206 nan 8.180 nan 0.000 0.566 108 G N 1.428 110.275 108.800 0.077 0.000 2.198 108 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 108 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 108 G C 0.733 175.653 174.900 0.034 0.000 1.025 108 G CA 0.482 45.615 45.100 0.054 0.000 0.769 108 G HN 0.097 nan 8.290 nan 0.000 0.507 109 V N -0.619 119.290 119.914 -0.009 0.000 2.295 109 V HA 0.011 4.131 4.120 0.001 0.000 0.246 109 V C 1.620 177.578 176.094 -0.226 0.000 1.049 109 V CA 1.686 63.879 62.300 -0.179 0.000 1.024 109 V CB -0.481 31.139 31.823 -0.338 0.000 0.648 109 V HN 0.365 nan 8.190 nan 0.000 0.447 110 F N 0.979 120.953 119.950 0.039 0.000 2.472 110 F HA 0.323 4.851 4.527 0.001 0.000 0.364 110 F C 1.421 177.219 175.800 -0.003 0.000 1.090 110 F CA -0.528 57.478 58.000 0.009 0.000 1.188 110 F CB 0.417 39.416 39.000 -0.001 0.000 1.105 110 F HN -0.088 nan 8.300 nan 0.000 0.536 111 R N 2.135 122.745 120.500 0.183 0.000 2.193 111 R HA 0.305 4.645 4.340 0.001 0.000 0.213 111 R C 0.303 176.642 176.300 0.065 0.000 1.055 111 R CA 0.416 56.571 56.100 0.092 0.000 0.995 111 R CB -0.376 29.959 30.300 0.059 0.000 0.893 111 R HN 0.581 nan 8.270 nan 0.000 0.459 112 A N 0.577 123.433 122.820 0.060 0.000 2.606 112 A HA 0.729 5.050 4.320 0.001 0.000 0.293 112 A C -1.170 176.332 177.584 -0.137 0.000 1.082 112 A CA -0.759 51.255 52.037 -0.039 0.000 0.685 112 A CB 1.637 20.592 19.000 -0.075 0.000 1.284 112 A HN 0.093 nan 8.150 nan 0.000 0.408 113 R N 0.506 120.856 120.500 -0.250 0.000 2.476 113 R HA 0.657 4.998 4.340 0.001 0.000 0.305 113 R C -1.599 174.195 176.300 -0.845 0.000 0.965 113 R CA -0.390 55.398 56.100 -0.521 0.000 0.867 113 R CB 1.786 31.853 30.300 -0.389 0.000 1.176 113 R HN 0.609 nan 8.270 nan 0.000 0.447 114 L N 3.721 124.353 121.223 -0.986 0.000 2.365 114 L HA 0.629 4.970 4.340 0.001 0.000 0.273 114 L C -0.810 175.535 176.870 -0.875 0.000 1.000 114 L CA -0.741 53.507 54.840 -0.986 0.000 0.819 114 L CB 1.199 42.516 42.059 -1.237 0.000 1.284 114 L HN 0.422 nan 8.230 nan 0.000 0.418 115 F N -0.275 119.668 119.950 -0.012 0.000 2.697 115 F HA 0.501 5.028 4.527 0.001 0.000 0.386 115 F C 1.484 177.414 175.800 0.216 0.000 1.154 115 F CA -0.937 57.131 58.000 0.114 0.000 1.108 115 F CB 0.528 39.563 39.000 0.059 0.000 1.429 115 F HN 0.361 nan 8.300 nan 0.000 0.509 116 R N 0.933 121.674 120.500 0.402 0.000 2.133 116 R HA -0.206 4.134 4.340 0.001 0.000 0.247 116 R C 1.775 178.293 176.300 0.362 0.000 1.151 116 R CA 2.320 58.615 56.100 0.326 0.000 0.971 116 R CB -0.406 30.022 30.300 0.213 0.000 0.866 116 R HN 0.842 nan 8.270 nan 0.000 0.447 117 E N -0.680 119.700 120.200 0.300 0.000 2.418 117 E HA -0.066 4.284 4.350 0.001 0.000 0.197 117 E C 0.977 177.714 176.600 0.228 0.000 1.026 117 E CA 1.193 57.736 56.400 0.239 0.000 0.862 117 E CB 0.172 29.980 29.700 0.180 0.000 0.799 117 E HN 0.241 nan 8.360 nan 0.000 0.518 118 S N 0.380 116.231 115.700 0.251 0.000 2.524 118 S HA 0.092 4.562 4.470 0.001 0.000 0.216 118 S C 0.797 175.666 174.600 0.447 0.000 0.987 118 S CA -0.181 58.149 58.200 0.217 0.000 0.909 118 S CB -0.063 63.087 63.200 -0.083 0.000 0.781 118 S HN 0.313 nan 8.310 nan 0.000 0.521 119 C N 2.234 121.832 119.300 0.495 0.000 2.689 119 C HA 0.351 4.812 4.460 0.001 0.000 0.409 119 C C 0.840 175.993 174.990 0.271 0.000 1.293 119 C CA -0.896 58.346 59.018 0.375 0.000 2.136 119 C CB -0.132 27.838 27.740 0.385 0.000 2.719 119 C HN 0.203 nan 8.230 nan 0.000 0.644 120 V N 3.405 123.432 119.914 0.188 0.000 2.383 120 V HA 0.117 4.237 4.120 0.001 0.000 0.275 120 V C 0.699 176.850 176.094 0.094 0.000 1.036 120 V CA -0.123 62.287 62.300 0.183 0.000 0.889 120 V CB 0.740 32.710 31.823 0.244 0.000 0.985 120 V HN 0.870 nan 8.190 nan 0.000 0.459 121 F N 4.635 124.537 119.950 -0.081 0.000 2.043 121 F HA -0.163 4.365 4.527 0.001 0.000 0.297 121 F C 1.555 177.242 175.800 -0.188 0.000 1.121 121 F CA 2.184 59.993 58.000 -0.318 0.000 1.199 121 F CB -0.372 38.494 39.000 -0.223 0.000 0.968 121 F HN 0.828 nan 8.300 nan 0.000 0.478 122 H N 1.765 120.732 119.070 -0.172 0.000 2.702 122 H HA -0.217 4.340 4.556 0.001 0.000 0.328 122 H C 0.474 175.545 175.328 -0.429 0.000 1.111 122 H CA 0.269 56.211 56.048 -0.177 0.000 1.109 122 H CB -1.110 28.591 29.762 -0.101 0.000 1.606 122 H HN 0.490 nan 8.280 nan 0.000 0.399 123 R N -0.386 119.773 120.500 -0.568 0.000 3.266 123 R HA -0.233 4.107 4.340 0.001 0.000 0.245 123 R C 1.127 176.944 176.300 -0.804 0.000 0.941 123 R CA 1.510 57.267 56.100 -0.571 0.000 0.638 123 R CB -2.414 27.713 30.300 -0.288 0.000 1.019 123 R HN 1.552 nan 8.270 nan 0.000 0.462 124 G N -0.664 107.140 108.800 -1.660 0.000 2.176 124 G HA2 -0.290 3.670 3.960 0.001 0.000 0.232 124 G HA3 -0.290 3.670 3.960 0.001 0.000 0.232 124 G C 0.563 175.200 174.900 -0.438 0.000 0.986 124 G CA 0.161 44.716 45.100 -0.909 0.000 0.643 124 G HN 0.465 nan 8.290 nan 0.000 0.522 125 N N 0.020 118.440 118.700 -0.467 0.000 2.424 125 N HA 0.075 4.816 4.740 0.001 0.000 0.178 125 N C 0.343 175.821 175.510 -0.052 0.000 1.060 125 N CA 0.588 53.534 53.050 -0.173 0.000 0.901 125 N CB -0.098 38.316 38.487 -0.121 0.000 0.979 125 N HN 0.552 nan 8.380 nan 0.000 0.451 126 Y N -0.116 120.079 120.300 -0.175 0.000 2.982 126 Y HA -0.203 4.348 4.550 0.001 0.000 0.192 126 Y C -0.034 175.763 175.900 -0.171 0.000 1.397 126 Y CA -0.257 57.791 58.100 -0.087 0.000 0.844 126 Y CB -1.993 36.450 38.460 -0.027 0.000 1.290 126 Y HN -0.232 nan 8.280 nan 0.000 0.408 127 V N 2.169 121.986 119.914 -0.163 0.000 2.649 127 V HA 0.105 4.225 4.120 0.001 0.000 0.292 127 V C 0.606 176.543 176.094 -0.262 0.000 1.055 127 V CA -0.896 61.197 62.300 -0.346 0.000 1.023 127 V CB 1.551 32.904 31.823 -0.783 0.000 0.992 127 V HN 0.300 nan 8.190 nan 0.000 0.480 128 K N 3.058 123.253 120.400 -0.342 0.000 2.244 128 K HA 0.217 4.538 4.320 0.001 0.000 0.263 128 K C -0.426 176.143 176.600 -0.051 0.000 1.103 128 K CA -0.388 55.655 56.287 -0.407 0.000 0.966 128 K CB 0.302 32.302 32.500 -0.833 0.000 1.429 128 K HN 0.566 nan 8.250 nan 0.000 0.434 129 D N 3.911 124.392 120.400 0.133 0.000 2.359 129 D HA 0.015 4.655 4.640 0.001 0.000 0.250 129 D C 0.791 177.236 176.300 0.242 0.000 1.264 129 D CA -0.088 54.122 54.000 0.349 0.000 0.911 129 D CB 0.700 41.774 40.800 0.457 0.000 1.056 129 D HN 0.429 nan 8.370 nan 0.000 0.499 130 L N 2.769 123.985 121.223 -0.012 0.000 2.376 130 L HA -0.120 4.221 4.340 0.001 0.000 0.219 130 L C 2.304 179.078 176.870 -0.160 0.000 1.133 130 L CA 0.692 55.403 54.840 -0.216 0.000 0.816 130 L CB -0.436 41.341 42.059 -0.470 0.000 0.933 130 L HN 0.356 nan 8.230 nan 0.000 0.449 131 S N -0.548 115.121 115.700 -0.052 0.000 2.489 131 S HA -0.056 4.415 4.470 0.001 0.000 0.228 131 S C 1.898 176.599 174.600 0.168 0.000 0.995 131 S CA 0.211 58.460 58.200 0.082 0.000 0.934 131 S CB -0.160 63.157 63.200 0.194 0.000 0.771 131 S HN 0.408 nan 8.310 nan 0.000 0.522 132 R N 0.309 120.926 120.500 0.196 0.000 2.310 132 R HA 0.341 4.682 4.340 0.001 0.000 0.202 132 R C 1.383 177.842 176.300 0.266 0.000 0.933 132 R CA 0.093 56.345 56.100 0.254 0.000 1.054 132 R CB -0.272 30.163 30.300 0.224 0.000 0.985 132 R HN 0.461 nan 8.270 nan 0.000 0.489 133 L N -0.547 120.760 121.223 0.140 0.000 2.240 133 L HA 0.075 4.416 4.340 0.001 0.000 0.211 133 L C 1.215 178.033 176.870 -0.087 0.000 1.106 133 L CA 0.893 55.759 54.840 0.042 0.000 0.793 133 L CB -0.118 41.939 42.059 -0.004 0.000 0.927 133 L HN 0.353 nan 8.230 nan 0.000 0.446 134 G N 0.679 109.253 108.800 -0.377 0.000 2.171 134 G HA2 -0.201 3.760 3.960 0.001 0.000 0.238 134 G HA3 -0.201 3.760 3.960 0.001 0.000 0.238 134 G C -0.111 174.504 174.900 -0.474 0.000 1.039 134 G CA -0.335 44.178 45.100 -0.979 0.000 0.759 134 G HN 0.189 nan 8.290 nan 0.000 0.501 135 R N -0.295 120.028 120.500 -0.295 0.000 2.725 135 R HA 0.401 4.741 4.340 0.001 0.000 0.277 135 R C -0.138 176.077 176.300 -0.141 0.000 0.987 135 R CA -1.049 54.940 56.100 -0.185 0.000 0.901 135 R CB 1.116 31.341 30.300 -0.126 0.000 1.207 135 R HN 0.414 nan 8.270 nan 0.000 0.463 136 E N 1.829 121.960 120.200 -0.115 0.000 2.606 136 E HA -0.107 4.244 4.350 0.001 0.000 0.248 136 E C 0.758 177.321 176.600 -0.062 0.000 1.005 136 E CA -0.141 56.213 56.400 -0.077 0.000 0.946 136 E CB 0.554 30.211 29.700 -0.072 0.000 0.928 136 E HN 0.272 nan 8.360 nan 0.000 0.494 137 L N 4.275 125.472 121.223 -0.043 0.000 2.079 137 L HA -0.213 4.127 4.340 0.001 0.000 0.210 137 L C 2.371 179.228 176.870 -0.021 0.000 1.081 137 L CA 2.224 57.041 54.840 -0.038 0.000 0.752 137 L CB -0.882 41.176 42.059 -0.001 0.000 0.896 137 L HN 0.701 nan 8.230 nan 0.000 0.433 138 S N -1.479 114.214 115.700 -0.012 0.000 2.442 138 S HA -0.111 4.360 4.470 0.001 0.000 0.236 138 S C 1.323 175.912 174.600 -0.017 0.000 1.007 138 S CA 0.682 58.877 58.200 -0.007 0.000 0.965 138 S CB -0.275 62.922 63.200 -0.004 0.000 0.773 138 S HN 0.336 nan 8.310 nan 0.000 0.504 139 K N 1.559 121.941 120.400 -0.030 0.000 2.699 139 K HA 0.448 4.768 4.320 0.001 0.000 0.210 139 K C -0.835 175.742 176.600 -0.038 0.000 1.076 139 K CA -0.119 56.150 56.287 -0.031 0.000 1.109 139 K CB 0.758 33.233 32.500 -0.041 0.000 0.862 139 K HN 0.286 nan 8.250 nan 0.000 0.470 140 V N 1.733 121.623 119.914 -0.041 0.000 2.540 140 V HA 0.514 4.635 4.120 0.001 0.000 0.302 140 V C -0.174 175.897 176.094 -0.039 0.000 1.035 140 V CA -0.866 61.406 62.300 -0.047 0.000 0.873 140 V CB 2.172 33.958 31.823 -0.063 0.000 0.992 140 V HN 0.111 nan 8.190 nan 0.000 0.428 141 I N 4.941 125.488 120.570 -0.038 0.000 2.545 141 I HA 0.562 4.732 4.170 0.001 0.000 0.292 141 I C -0.717 175.400 176.117 -0.000 0.000 1.040 141 I CA -0.587 60.706 61.300 -0.011 0.000 1.068 141 I CB 2.328 40.351 38.000 0.039 0.000 1.251 141 I HN 0.552 nan 8.210 nan 0.000 0.424 142 I N 6.480 127.041 120.570 -0.015 0.000 2.404 142 I HA 0.505 4.675 4.170 0.001 0.000 0.293 142 I C -1.206 174.924 176.117 0.022 0.000 0.992 142 I CA -0.611 60.692 61.300 0.006 0.000 1.149 142 I CB 1.463 39.463 38.000 -0.000 0.000 1.315 142 I HN 0.212 nan 8.210 nan 0.000 0.446 143 V N 7.102 127.073 119.914 0.095 0.000 2.357 143 V HA 0.567 4.688 4.120 0.001 0.000 0.284 143 V C -0.595 175.575 176.094 0.126 0.000 1.018 143 V CA -0.335 62.045 62.300 0.134 0.000 0.841 143 V CB 1.204 33.161 31.823 0.223 0.000 0.991 143 V HN 0.692 nan 8.190 nan 0.000 0.437 144 D N 2.677 123.159 120.400 0.137 0.000 2.836 144 D HA 0.150 4.790 4.640 0.001 0.000 0.215 144 D C 0.367 176.764 176.300 0.162 0.000 1.255 144 D CA -0.408 53.688 54.000 0.161 0.000 0.822 144 D CB 1.935 42.884 40.800 0.247 0.000 1.656 144 D HN 0.609 nan 8.370 nan 0.000 0.511 145 N N 0.421 119.170 118.700 0.082 0.000 2.467 145 N HA -0.024 4.716 4.740 0.001 0.000 0.184 145 N C 0.038 175.559 175.510 0.018 0.000 1.106 145 N CA -0.053 53.025 53.050 0.046 0.000 0.892 145 N CB 0.497 38.984 38.487 0.000 0.000 0.969 145 N HN 0.046 nan 8.380 nan 0.000 0.454 146 S N 0.138 115.828 115.700 -0.017 0.000 2.669 146 S HA 0.392 4.862 4.470 0.001 0.000 0.315 146 S C -2.035 172.346 174.600 -0.365 0.000 1.106 146 S CA -1.795 56.332 58.200 -0.123 0.000 1.107 146 S CB 1.165 64.305 63.200 -0.100 0.000 0.990 146 S HN -0.074 nan 8.310 nan 0.000 0.471 147 P HA -0.061 nan 4.420 nan 0.000 0.219 147 P C 1.304 178.099 177.300 -0.843 0.000 1.146 147 P CA 1.061 63.569 63.100 -0.987 0.000 0.808 147 P CB 0.114 31.572 31.700 -0.403 0.000 0.779 148 A N -0.507 122.048 122.820 -0.442 0.000 1.972 148 A HA -0.174 4.147 4.320 0.001 0.000 0.219 148 A C 2.277 179.655 177.584 -0.344 0.000 1.169 148 A CA 1.998 53.851 52.037 -0.307 0.000 0.635 148 A CB -1.463 17.430 19.000 -0.178 0.000 0.810 148 A HN 0.164 nan 8.150 nan 0.000 0.446 149 S N -0.982 114.504 115.700 -0.356 0.000 2.419 149 S HA -0.116 4.354 4.470 0.001 0.000 0.233 149 S C 0.962 175.418 174.600 -0.240 0.000 1.016 149 S CA 1.355 59.391 58.200 -0.273 0.000 0.974 149 S CB -0.437 62.650 63.200 -0.188 0.000 0.786 149 S HN 0.938 nan 8.310 nan 0.000 0.492 150 Y N -1.532 118.673 120.300 -0.159 0.000 2.699 150 Y HA 0.584 5.135 4.550 0.001 0.000 0.282 150 Y C 0.810 176.630 175.900 -0.132 0.000 1.058 150 Y CA -1.221 56.806 58.100 -0.122 0.000 1.194 150 Y CB -1.185 37.255 38.460 -0.033 0.000 1.193 150 Y HN -0.021 nan 8.280 nan 0.000 0.562 151 I N -0.045 120.379 120.570 -0.242 0.000 2.185 151 I HA -0.339 3.832 4.170 0.001 0.000 0.246 151 I C 1.367 177.489 176.117 0.008 0.000 1.088 151 I CA 1.816 63.009 61.300 -0.178 0.000 1.347 151 I CB -0.218 37.607 38.000 -0.293 0.000 1.041 151 I HN 0.273 nan 8.210 nan 0.000 0.415 152 F N -0.690 119.178 119.950 -0.137 0.000 2.512 152 F HA -0.010 4.518 4.527 0.002 0.000 0.296 152 F C 1.448 176.893 175.800 -0.591 0.000 1.110 152 F CA 0.766 58.541 58.000 -0.376 0.000 1.446 152 F CB -0.602 38.119 39.000 -0.464 0.000 1.092 152 F HN 0.186 nan 8.300 nan 0.000 0.554 153 H N -0.113 119.090 119.070 0.223 0.000 2.624 153 H HA 0.202 4.759 4.556 0.001 0.000 0.233 153 H C -1.746 173.641 175.328 0.097 0.000 1.376 153 H CA -1.158 54.975 56.048 0.142 0.000 1.137 153 H CB 0.211 30.038 29.762 0.110 0.000 1.867 153 H HN 0.060 nan 8.280 nan 0.000 0.547 154 P HA -0.185 nan 4.420 nan 0.000 0.220 154 P C 1.468 178.752 177.300 -0.027 0.000 1.148 154 P CA 1.179 64.368 63.100 0.147 0.000 0.803 154 P CB 0.388 32.217 31.700 0.214 0.000 0.782 155 E N 0.685 120.899 120.200 0.023 0.000 2.347 155 E HA -0.148 4.203 4.350 0.001 0.000 0.196 155 E C 0.807 177.396 176.600 -0.018 0.000 1.008 155 E CA 0.916 57.318 56.400 0.003 0.000 0.852 155 E CB -1.133 28.584 29.700 0.029 0.000 0.783 155 E HN 0.264 nan 8.360 nan 0.000 0.505 156 N N 1.043 119.732 118.700 -0.019 0.000 2.398 156 N HA 0.119 4.860 4.740 0.001 0.000 0.188 156 N C 0.002 175.433 175.510 -0.132 0.000 1.122 156 N CA 0.610 53.637 53.050 -0.039 0.000 0.866 156 N CB 0.572 39.063 38.487 0.008 0.000 0.970 156 N HN 0.267 nan 8.380 nan 0.000 0.462 157 A N 0.271 122.919 122.820 -0.286 0.000 2.331 157 A HA 0.511 4.832 4.320 0.001 0.000 0.283 157 A C -0.354 177.063 177.584 -0.277 0.000 1.142 157 A CA -0.400 51.341 52.037 -0.493 0.000 0.812 157 A CB 0.740 18.941 19.000 -1.331 0.000 1.074 157 A HN 0.014 nan 8.150 nan 0.000 0.497 158 V N 5.965 125.769 119.914 -0.183 0.000 2.304 158 V HA 0.323 4.443 4.120 0.001 0.000 0.278 158 V C -2.059 173.966 176.094 -0.115 0.000 1.018 158 V CA -1.262 60.936 62.300 -0.171 0.000 0.814 158 V CB 1.184 32.943 31.823 -0.107 0.000 1.021 158 V HN 0.872 nan 8.190 nan 0.000 0.440 159 P HA 0.382 nan 4.420 nan 0.000 0.274 159 P C -0.613 176.671 177.300 -0.027 0.000 1.246 159 P CA -0.053 63.043 63.100 -0.008 0.000 0.795 159 P CB 1.762 33.486 31.700 0.039 0.000 1.006 160 V N -2.200 117.721 119.914 0.012 0.000 3.074 160 V HA 0.478 4.598 4.120 0.001 0.000 0.314 160 V C -0.302 175.800 176.094 0.014 0.000 1.117 160 V CA -1.055 61.237 62.300 -0.013 0.000 1.014 160 V CB 1.697 33.498 31.823 -0.037 0.000 1.057 160 V HN 0.299 nan 8.190 nan 0.000 0.438 161 Q N 1.282 121.091 119.800 0.016 0.000 2.327 161 Q HA 0.393 4.734 4.340 0.001 0.000 0.254 161 Q C 0.277 176.297 176.000 0.033 0.000 0.952 161 Q CA 0.095 55.920 55.803 0.036 0.000 0.884 161 Q CB 1.223 29.992 28.738 0.052 0.000 1.224 161 Q HN 0.923 nan 8.270 nan 0.000 0.422 162 S N 1.815 117.516 115.700 0.002 0.000 2.546 162 S HA 0.038 4.509 4.470 0.001 0.000 0.290 162 S C -0.494 173.999 174.600 -0.178 0.000 1.290 162 S CA -0.210 57.910 58.200 -0.133 0.000 1.069 162 S CB 0.154 63.241 63.200 -0.188 0.000 0.846 162 S HN 0.498 nan 8.310 nan 0.000 0.495 163 W N 3.870 124.885 121.300 -0.475 0.000 2.632 163 W HA 0.616 5.277 4.660 0.001 0.000 0.328 163 W C -0.788 175.319 176.519 -0.685 0.000 1.044 163 W CA -0.953 56.176 57.345 -0.360 0.000 1.225 163 W CB 0.610 29.971 29.460 -0.164 0.000 1.396 163 W HN 0.642 nan 8.180 nan 0.000 0.499 164 F N 1.456 120.726 119.950 -1.134 0.000 2.522 164 F HA 0.163 4.691 4.527 0.001 0.000 0.275 164 F C 1.299 176.171 175.800 -1.547 0.000 0.890 164 F CA 0.453 57.698 58.000 -1.259 0.000 1.157 164 F CB 0.129 38.556 39.000 -0.956 0.000 1.117 164 F HN 0.267 nan 8.300 nan 0.000 0.787 165 D N -2.619 117.029 120.400 -1.253 0.000 2.557 165 D HA 0.059 4.699 4.640 0.001 0.000 0.317 165 D C -0.601 175.520 176.300 -0.298 0.000 1.403 165 D CA -0.150 53.402 54.000 -0.747 0.000 0.886 165 D CB -0.880 39.765 40.800 -0.258 0.000 1.363 165 D HN -0.033 nan 8.370 nan 0.000 0.458 166 D N 1.170 121.377 120.400 -0.322 0.000 2.342 166 D HA 0.040 4.681 4.640 0.001 0.000 0.260 166 D C 0.909 177.463 176.300 0.423 0.000 1.278 166 D CA -0.083 53.979 54.000 0.103 0.000 0.910 166 D CB 0.790 41.637 40.800 0.079 0.000 1.079 166 D HN -0.113 nan 8.370 nan 0.000 0.496 167 M N 2.423 122.184 119.600 0.269 0.000 2.619 167 M HA -0.044 4.436 4.480 0.001 0.000 0.251 167 M C 1.757 178.151 176.300 0.157 0.000 1.106 167 M CA 0.595 56.037 55.300 0.237 0.000 1.086 167 M CB -1.078 31.609 32.600 0.146 0.000 1.465 167 M HN 0.505 nan 8.290 nan 0.000 0.506 168 T N -2.922 111.728 114.554 0.160 0.000 3.129 168 T HA 0.004 4.355 4.350 0.001 0.000 0.251 168 T C 0.640 175.429 174.700 0.147 0.000 1.117 168 T CA -0.286 61.890 62.100 0.126 0.000 1.034 168 T CB -0.082 68.843 68.868 0.095 0.000 0.968 168 T HN 0.325 nan 8.240 nan 0.000 0.526 169 D N 2.493 123.016 120.400 0.204 0.000 2.458 169 D HA -0.018 4.623 4.640 0.001 0.000 0.243 169 D C 0.770 177.148 176.300 0.129 0.000 1.146 169 D CA 0.772 54.879 54.000 0.178 0.000 0.877 169 D CB 1.182 42.145 40.800 0.271 0.000 1.176 169 D HN 0.456 nan 8.370 nan 0.000 0.461 170 T N -0.088 114.525 114.554 0.100 0.000 3.111 170 T HA 0.071 4.421 4.350 0.001 0.000 0.284 170 T C 1.222 175.916 174.700 -0.010 0.000 0.983 170 T CA -0.412 61.734 62.100 0.077 0.000 0.900 170 T CB 0.287 69.172 68.868 0.029 0.000 1.132 170 T HN 0.529 nan 8.240 nan 0.000 0.531 171 E N 1.365 121.550 120.200 -0.024 0.000 2.118 171 E HA -0.087 4.263 4.350 0.001 0.000 0.195 171 E C 1.716 178.242 176.600 -0.123 0.000 0.992 171 E CA 1.094 57.457 56.400 -0.062 0.000 0.804 171 E CB -0.305 29.366 29.700 -0.048 0.000 0.741 171 E HN 0.604 nan 8.360 nan 0.000 0.458 172 L N 0.338 121.435 121.223 -0.211 0.000 2.056 172 L HA -0.153 4.187 4.340 0.001 0.000 0.207 172 L C 2.672 179.500 176.870 -0.070 0.000 1.078 172 L CA 0.390 55.000 54.840 -0.383 0.000 0.749 172 L CB -0.527 41.178 42.059 -0.589 0.000 0.901 172 L HN 0.268 nan 8.230 nan 0.000 0.433 173 L N 0.366 121.553 121.223 -0.061 0.000 2.012 173 L HA -0.242 4.099 4.340 0.001 0.000 0.210 173 L C 1.958 178.820 176.870 -0.014 0.000 1.073 173 L CA 1.958 56.736 54.840 -0.104 0.000 0.748 173 L CB -0.737 41.019 42.059 -0.504 0.000 0.891 173 L HN 0.211 nan 8.230 nan 0.000 0.431 174 D N -0.792 119.593 120.400 -0.025 0.000 2.310 174 D HA -0.105 4.535 4.640 0.001 0.000 0.212 174 D C 2.261 178.614 176.300 0.088 0.000 0.965 174 D CA 0.923 54.931 54.000 0.013 0.000 0.879 174 D CB 0.015 40.809 40.800 -0.012 0.000 0.921 174 D HN 0.395 nan 8.370 nan 0.000 0.510 175 L N 0.187 121.500 121.223 0.150 0.000 2.341 175 L HA 0.062 4.403 4.340 0.001 0.000 0.214 175 L C 2.237 179.424 176.870 0.529 0.000 1.115 175 L CA 0.079 55.101 54.840 0.305 0.000 0.820 175 L CB 0.042 42.339 42.059 0.398 0.000 0.944 175 L HN -0.021 nan 8.230 nan 0.000 0.452 176 I N 0.804 121.633 120.570 0.432 0.000 2.118 176 I HA -0.256 3.914 4.170 0.001 0.000 0.241 176 I C -0.358 175.932 176.117 0.289 0.000 1.070 176 I CA 1.703 63.225 61.300 0.370 0.000 1.327 176 I CB -1.644 36.485 38.000 0.215 0.000 1.034 176 I HN 0.242 nan 8.210 nan 0.000 0.405 177 P HA -0.184 nan 4.420 nan 0.000 0.218 177 P C 1.732 179.116 177.300 0.140 0.000 1.149 177 P CA 1.313 64.494 63.100 0.134 0.000 0.817 177 P CB -0.186 31.566 31.700 0.086 0.000 0.785 178 F N -0.320 119.644 119.950 0.024 0.000 2.095 178 F HA -0.214 4.313 4.527 0.001 0.000 0.298 178 F C 1.872 177.610 175.800 -0.102 0.000 1.104 178 F CA 1.691 59.630 58.000 -0.101 0.000 1.232 178 F CB -0.743 38.119 39.000 -0.230 0.000 0.987 178 F HN -0.239 nan 8.300 nan 0.000 0.475 179 F N 0.823 120.928 119.950 0.258 0.000 2.234 179 F HA -0.044 4.483 4.527 0.001 0.000 0.296 179 F C 2.328 178.247 175.800 0.199 0.000 1.089 179 F CA 1.374 59.533 58.000 0.266 0.000 1.343 179 F CB -0.839 38.420 39.000 0.432 0.000 1.040 179 F HN -0.004 nan 8.300 nan 0.000 0.498 180 E N 0.009 120.362 120.200 0.255 0.000 2.058 180 E HA -0.195 4.156 4.350 0.001 0.000 0.194 180 E C 2.614 179.232 176.600 0.030 0.000 0.997 180 E CA 1.149 57.607 56.400 0.096 0.000 0.801 180 E CB -0.754 28.978 29.700 0.052 0.000 0.746 180 E HN 0.450 nan 8.360 nan 0.000 0.450 181 G N 1.276 110.058 108.800 -0.029 0.000 2.469 181 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 181 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 181 G C 1.494 176.321 174.900 -0.121 0.000 1.150 181 G CA 0.635 45.673 45.100 -0.103 0.000 0.763 181 G HN 0.088 nan 8.290 nan 0.000 0.561 182 L N 1.761 122.900 121.223 -0.139 0.000 2.072 182 L HA 0.008 4.349 4.340 0.001 0.000 0.205 182 L C 3.187 180.119 176.870 0.104 0.000 1.079 182 L CA 2.230 57.017 54.840 -0.088 0.000 0.752 182 L CB -0.747 41.233 42.059 -0.131 0.000 0.906 182 L HN 0.394 nan 8.230 nan 0.000 0.436 183 S N -0.718 115.120 115.700 0.230 0.000 2.442 183 S HA -0.105 4.365 4.470 0.001 0.000 0.236 183 S C 1.318 175.939 174.600 0.036 0.000 1.007 183 S CA 0.283 58.581 58.200 0.163 0.000 0.965 183 S CB -0.160 63.007 63.200 -0.056 0.000 0.773 183 S HN 0.492 nan 8.310 nan 0.000 0.504 184 R N 0.000 120.505 120.500 0.009 0.000 2.786 184 R HA 0.000 4.341 4.340 0.001 0.000 0.208 184 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 184 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535