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 3icp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIVVTGGAG FIGSHLVDKL VELGYEVVVV DNLSSGRREF VNPSAELHVR DATA SEQUENCE DLKDYSWGAG IKGDVVFHFA ANPEVRLSTT EPIVHFNENV VATFNVLEWA DATA SEQUENCE RQTGVRTVVF ASSSTVYGDA DVIPTPEEEP YKPISVYGAA KAAGEVMCAT DATA SEQUENCE YARLFGVRCL AVRYANVVGP RLRHGVIYDF IMKLRRNPNV LEXXXXXXQR DATA SEQUENCE KSYLYVRDAV EATLAAWKKF EEMDAPFLAL NVGNVDAVRV LDIAQIVAEV DATA SEQUENCE LGLRPEIRLV XXXXXXXXXX GDVKYMTLAV TKLMKLTGWR PTMTSAEAVK DATA SEQUENCE KTAEDLAKEL W 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 0.000 176.460 176.300 0.266 0.000 1.140 1 M CA 0.000 55.446 55.300 0.243 0.000 0.988 1 M CB 0.000 32.779 32.600 0.298 0.000 1.302 2 R N 1.504 122.129 120.500 0.209 0.000 2.229 2 R HA 0.704 5.040 4.340 -0.006 0.000 0.328 2 R C -1.449 174.970 176.300 0.198 0.000 1.009 2 R CA -0.507 55.705 56.100 0.187 0.000 0.864 2 R CB 0.825 31.212 30.300 0.145 0.000 1.085 2 R HN 0.614 nan 8.270 nan 0.000 0.453 3 I N 5.448 126.127 120.570 0.180 0.000 2.378 3 I HA 0.255 4.421 4.170 -0.006 0.000 0.291 3 I C -0.248 175.951 176.117 0.137 0.000 0.992 3 I CA -0.829 60.559 61.300 0.146 0.000 1.154 3 I CB 1.679 39.697 38.000 0.030 0.000 1.315 3 I HN 0.334 nan 8.210 nan 0.000 0.448 4 V N 7.191 127.222 119.914 0.195 0.000 2.407 4 V HA 0.378 4.494 4.120 -0.006 0.000 0.278 4 V C 0.122 176.309 176.094 0.154 0.000 1.037 4 V CA -0.595 61.813 62.300 0.180 0.000 0.900 4 V CB 2.050 34.034 31.823 0.268 0.000 0.983 4 V HN 0.435 nan 8.190 nan 0.000 0.459 5 V N 4.572 124.526 119.914 0.066 0.000 2.325 5 V HA 0.313 4.430 4.120 -0.006 0.000 0.280 5 V C 0.468 176.576 176.094 0.023 0.000 1.016 5 V CA -0.566 61.749 62.300 0.025 0.000 0.818 5 V CB 1.719 33.457 31.823 -0.142 0.000 1.019 5 V HN 1.018 nan 8.190 nan 0.000 0.434 6 T N 0.943 115.537 114.554 0.067 0.000 2.913 6 T HA 0.501 4.847 4.350 -0.006 0.000 0.297 6 T C 1.238 175.973 174.700 0.057 0.000 1.029 6 T CA 0.547 62.652 62.100 0.007 0.000 1.104 6 T CB 1.333 70.182 68.868 -0.031 0.000 0.964 6 T HN 1.819 nan 8.240 nan 0.000 0.532 7 G N 1.653 110.461 108.800 0.015 0.000 2.168 7 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.257 7 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.257 7 G C 1.004 175.914 174.900 0.018 0.000 0.997 7 G CA 0.248 45.368 45.100 0.034 0.000 0.708 7 G HN 1.494 nan 8.290 nan 0.000 0.520 8 G N -0.281 108.508 108.800 -0.018 0.000 2.708 8 G HA2 0.315 4.271 3.960 -0.006 0.000 0.210 8 G HA3 0.315 4.271 3.960 -0.006 0.000 0.210 8 G C 1.406 176.287 174.900 -0.031 0.000 1.141 8 G CA 1.606 46.666 45.100 -0.067 0.000 0.788 8 G HN 1.584 nan 8.290 nan 0.000 0.531 9 A N -0.255 122.578 122.820 0.021 0.000 2.308 9 A HA 0.623 4.939 4.320 -0.006 0.000 0.217 9 A C 1.423 179.110 177.584 0.173 0.000 1.216 9 A CA 0.627 52.709 52.037 0.075 0.000 0.864 9 A CB 0.119 19.145 19.000 0.043 0.000 0.902 9 A HN 0.452 nan 8.150 nan 0.000 0.499 10 G N -1.875 106.997 108.800 0.120 0.000 2.568 10 G HA2 0.388 4.344 3.960 -0.006 0.000 0.293 10 G HA3 0.388 4.344 3.960 -0.006 0.000 0.293 10 G C 0.598 175.568 174.900 0.117 0.000 1.347 10 G CA -0.189 45.020 45.100 0.182 0.000 1.039 10 G HN 0.112 nan 8.290 nan 0.000 0.523 11 F N 0.076 120.028 119.950 0.002 0.000 1.993 11 F HA -0.117 4.405 4.527 -0.009 0.000 0.297 11 F C 2.527 178.299 175.800 -0.046 0.000 1.177 11 F CA 1.774 59.714 58.000 -0.100 0.000 1.182 11 F CB -0.595 38.358 39.000 -0.077 0.000 0.958 11 F HN 0.215 nan 8.300 nan 0.000 0.496 12 I N 0.409 120.664 120.570 -0.524 0.000 2.226 12 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 12 I C 2.736 178.634 176.117 -0.364 0.000 1.100 12 I CA 1.401 62.344 61.300 -0.595 0.000 1.374 12 I CB -1.484 36.310 38.000 -0.345 0.000 1.057 12 I HN 0.421 nan 8.210 nan 0.000 0.413 13 G N 0.957 109.625 108.800 -0.221 0.000 2.446 13 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.217 13 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.217 13 G C 1.817 176.545 174.900 -0.285 0.000 1.168 13 G CA 1.273 46.202 45.100 -0.285 0.000 0.771 13 G HN 0.521 nan 8.290 nan 0.000 0.551 14 S N -0.251 115.304 115.700 -0.242 0.000 2.383 14 S HA -0.138 4.329 4.470 -0.006 0.000 0.227 14 S C 2.071 176.462 174.600 -0.348 0.000 1.026 14 S CA 1.429 59.471 58.200 -0.263 0.000 0.981 14 S CB -0.665 62.380 63.200 -0.257 0.000 0.818 14 S HN 0.509 nan 8.310 nan 0.000 0.472 15 H N 0.771 119.651 119.070 -0.317 0.000 2.395 15 H HA 0.120 4.675 4.556 -0.003 0.000 0.299 15 H C 2.189 177.340 175.328 -0.295 0.000 1.070 15 H CA 1.406 57.269 56.048 -0.307 0.000 1.356 15 H CB -0.419 29.097 29.762 -0.411 0.000 1.401 15 H HN 0.387 nan 8.280 nan 0.000 0.524 16 L N 0.644 121.703 121.223 -0.272 0.000 2.017 16 L HA -0.115 4.222 4.340 -0.006 0.000 0.208 16 L C 2.364 179.017 176.870 -0.361 0.000 1.073 16 L CA 1.101 55.709 54.840 -0.388 0.000 0.745 16 L CB -0.745 40.919 42.059 -0.658 0.000 0.894 16 L HN -0.074 nan 8.230 nan 0.000 0.432 17 V N 0.154 119.873 119.914 -0.324 0.000 2.287 17 V HA -0.317 3.799 4.120 -0.006 0.000 0.248 17 V C 2.328 178.335 176.094 -0.146 0.000 1.053 17 V CA 2.038 64.194 62.300 -0.239 0.000 1.027 17 V CB -0.853 30.862 31.823 -0.181 0.000 0.646 17 V HN 0.479 nan 8.190 nan 0.000 0.447 18 D N -0.208 120.117 120.400 -0.124 0.000 2.123 18 D HA -0.199 4.437 4.640 -0.006 0.000 0.196 18 D C 2.191 178.472 176.300 -0.031 0.000 0.992 18 D CA 1.497 55.460 54.000 -0.063 0.000 0.833 18 D CB -0.193 40.577 40.800 -0.049 0.000 0.954 18 D HN 0.300 nan 8.370 nan 0.000 0.455 19 K N 0.632 121.005 120.400 -0.045 0.000 2.057 19 K HA 0.015 4.332 4.320 -0.006 0.000 0.206 19 K C 2.193 178.814 176.600 0.035 0.000 1.050 19 K CA 0.569 56.855 56.287 -0.003 0.000 0.935 19 K CB -0.467 32.024 32.500 -0.015 0.000 0.715 19 K HN 0.101 nan 8.250 nan 0.000 0.439 20 L N -0.252 120.957 121.223 -0.024 0.000 2.083 20 L HA -0.171 4.165 4.340 -0.006 0.000 0.209 20 L C 2.172 179.148 176.870 0.176 0.000 1.083 20 L CA 0.862 55.749 54.840 0.077 0.000 0.752 20 L CB -0.380 41.582 42.059 -0.161 0.000 0.899 20 L HN -0.010 nan 8.230 nan 0.000 0.433 21 V N -0.136 119.817 119.914 0.065 0.000 2.358 21 V HA -0.288 3.828 4.120 -0.006 0.000 0.246 21 V C 2.457 178.587 176.094 0.059 0.000 1.047 21 V CA 1.979 64.316 62.300 0.063 0.000 1.035 21 V CB -0.416 31.420 31.823 0.022 0.000 0.658 21 V HN 0.523 nan 8.190 nan 0.000 0.452 22 E N 0.091 120.323 120.200 0.053 0.000 2.153 22 E HA -0.198 4.148 4.350 -0.006 0.000 0.194 22 E C 2.042 178.671 176.600 0.049 0.000 0.988 22 E CA 1.093 57.520 56.400 0.046 0.000 0.811 22 E CB -0.107 29.620 29.700 0.045 0.000 0.746 22 E HN 0.594 nan 8.360 nan 0.000 0.466 23 L N -0.755 120.522 121.223 0.090 0.000 2.478 23 L HA 0.105 4.441 4.340 -0.006 0.000 0.223 23 L C 1.600 178.414 176.870 -0.092 0.000 1.140 23 L CA 0.628 55.505 54.840 0.062 0.000 0.842 23 L CB 0.052 42.258 42.059 0.244 0.000 0.953 23 L HN 0.489 nan 8.230 nan 0.000 0.452 24 G N -1.797 106.974 108.800 -0.049 0.000 2.179 24 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.220 24 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.220 24 G C -0.008 174.822 174.900 -0.117 0.000 0.990 24 G CA -0.565 44.473 45.100 -0.103 0.000 0.646 24 G HN 0.176 nan 8.290 nan 0.000 0.517 25 Y N 1.409 121.750 120.300 0.067 0.000 2.397 25 Y HA 0.445 4.990 4.550 -0.008 0.000 0.335 25 Y C 1.140 177.074 175.900 0.058 0.000 1.213 25 Y CA -0.082 58.068 58.100 0.084 0.000 1.391 25 Y CB 0.559 39.085 38.460 0.110 0.000 1.293 25 Y HN 0.205 nan 8.280 nan 0.000 0.557 26 E N 2.003 122.345 120.200 0.238 0.000 2.052 26 E HA 0.305 4.651 4.350 -0.006 0.000 0.283 26 E C -1.159 175.530 176.600 0.148 0.000 1.071 26 E CA -0.423 56.067 56.400 0.151 0.000 0.851 26 E CB 0.759 30.537 29.700 0.129 0.000 1.066 26 E HN 0.246 nan 8.360 nan 0.000 0.396 27 V N 4.039 124.015 119.914 0.103 0.000 2.427 27 V HA 0.219 4.335 4.120 -0.006 0.000 0.286 27 V C 0.045 176.180 176.094 0.069 0.000 1.034 27 V CA -0.791 61.548 62.300 0.064 0.000 0.893 27 V CB 1.618 33.446 31.823 0.008 0.000 0.982 27 V HN 0.375 nan 8.190 nan 0.000 0.452 28 V N 5.708 125.672 119.914 0.084 0.000 2.384 28 V HA 0.422 4.538 4.120 -0.006 0.000 0.287 28 V C -0.116 176.035 176.094 0.095 0.000 1.020 28 V CA -0.534 61.839 62.300 0.122 0.000 0.850 28 V CB 1.855 33.764 31.823 0.144 0.000 0.987 28 V HN 0.625 nan 8.190 nan 0.000 0.436 29 V N 5.877 125.849 119.914 0.097 0.000 2.427 29 V HA 0.513 4.630 4.120 -0.006 0.000 0.286 29 V C -0.182 175.970 176.094 0.097 0.000 1.034 29 V CA -0.485 61.849 62.300 0.057 0.000 0.893 29 V CB 1.946 33.779 31.823 0.016 0.000 0.982 29 V HN 0.602 nan 8.190 nan 0.000 0.452 30 V N 4.281 124.230 119.914 0.058 0.000 2.407 30 V HA 0.614 4.730 4.120 -0.006 0.000 0.291 30 V C -0.669 175.427 176.094 0.003 0.000 1.018 30 V CA -0.367 61.971 62.300 0.062 0.000 0.842 30 V CB 1.658 33.512 31.823 0.053 0.000 0.996 30 V HN 0.953 nan 8.190 nan 0.000 0.426 31 D N 3.185 123.594 120.400 0.016 0.000 2.803 31 D HA 0.177 4.813 4.640 -0.006 0.000 0.218 31 D C -0.034 176.267 176.300 0.001 0.000 1.245 31 D CA -0.352 53.645 54.000 -0.004 0.000 0.821 31 D CB 2.300 43.103 40.800 0.006 0.000 1.626 31 D HN 0.532 nan 8.370 nan 0.000 0.487 32 N N 3.735 122.429 118.700 -0.009 0.000 2.336 32 N HA 0.010 4.747 4.740 -0.006 0.000 0.189 32 N C 0.999 176.506 175.510 -0.005 0.000 1.113 32 N CA 0.079 53.126 53.050 -0.004 0.000 0.858 32 N CB -0.243 38.238 38.487 -0.010 0.000 0.970 32 N HN 0.639 nan 8.380 nan 0.000 0.471 33 L N 0.445 121.665 121.223 -0.005 0.000 3.843 33 L HA -0.287 4.049 4.340 -0.006 0.000 0.411 33 L C 1.325 178.190 176.870 -0.009 0.000 1.205 33 L CA 0.527 55.361 54.840 -0.010 0.000 0.945 33 L CB -2.565 39.480 42.059 -0.023 0.000 1.929 33 L HN 0.371 nan 8.230 nan 0.000 0.934 34 S N -1.684 114.013 115.700 -0.004 0.000 2.371 34 S HA -0.083 4.383 4.470 -0.006 0.000 0.224 34 S C 1.591 176.191 174.600 -0.000 0.000 1.029 34 S CA 0.997 59.194 58.200 -0.005 0.000 0.978 34 S CB 0.122 63.318 63.200 -0.007 0.000 0.833 34 S HN 0.680 nan 8.310 nan 0.000 0.466 35 S N -0.101 115.607 115.700 0.012 0.000 2.649 35 S HA 0.491 4.958 4.470 -0.006 0.000 0.246 35 S C 0.844 175.493 174.600 0.083 0.000 1.057 35 S CA -0.124 58.094 58.200 0.031 0.000 1.051 35 S CB -0.011 63.190 63.200 0.003 0.000 1.018 35 S HN 0.659 nan 8.310 nan 0.000 0.569 36 G N 1.136 109.980 108.800 0.072 0.000 2.522 36 G HA2 0.717 4.673 3.960 -0.006 0.000 0.304 36 G HA3 0.717 4.673 3.960 -0.006 0.000 0.304 36 G C -0.776 174.126 174.900 0.004 0.000 1.210 36 G CA -1.047 44.121 45.100 0.115 0.000 0.960 36 G HN 0.333 nan 8.290 nan 0.000 0.497 37 R N -0.928 119.523 120.500 -0.083 0.000 2.673 37 R HA 0.314 4.651 4.340 -0.006 0.000 0.281 37 R C 0.848 176.983 176.300 -0.275 0.000 0.991 37 R CA -0.913 54.994 56.100 -0.321 0.000 0.896 37 R CB 2.586 32.427 30.300 -0.766 0.000 1.201 37 R HN 0.513 nan 8.270 nan 0.000 0.457 38 R N 1.005 121.383 120.500 -0.203 0.000 2.152 38 R HA -0.159 4.178 4.340 -0.006 0.000 0.232 38 R C 0.847 177.060 176.300 -0.145 0.000 1.117 38 R CA 1.495 57.516 56.100 -0.132 0.000 0.981 38 R CB 0.052 30.292 30.300 -0.101 0.000 0.870 38 R HN 0.563 nan 8.270 nan 0.000 0.451 39 E N -0.316 119.729 120.200 -0.259 0.000 2.338 39 E HA -0.128 4.218 4.350 -0.006 0.000 0.197 39 E C 0.853 177.430 176.600 -0.039 0.000 1.007 39 E CA 0.825 57.110 56.400 -0.190 0.000 0.849 39 E CB -0.015 29.532 29.700 -0.255 0.000 0.774 39 E HN 0.255 nan 8.360 nan 0.000 0.506 40 F N -0.134 119.785 119.950 -0.051 0.000 2.743 40 F HA 0.105 4.631 4.527 -0.003 0.000 0.297 40 F C 0.610 176.350 175.800 -0.100 0.000 1.131 40 F CA -0.577 57.371 58.000 -0.085 0.000 1.426 40 F CB -0.248 38.696 39.000 -0.093 0.000 1.116 40 F HN -0.248 nan 8.300 nan 0.000 0.583 41 V N 1.912 121.873 119.914 0.078 0.000 2.508 41 V HA 0.021 4.137 4.120 -0.006 0.000 0.281 41 V C 0.696 176.791 176.094 0.002 0.000 1.041 41 V CA -0.919 61.392 62.300 0.018 0.000 1.016 41 V CB 0.399 32.219 31.823 -0.006 0.000 0.984 41 V HN 0.169 nan 8.190 nan 0.000 0.478 42 N N 6.470 125.161 118.700 -0.015 0.000 2.454 42 N HA 0.047 4.783 4.740 -0.006 0.000 0.260 42 N C -1.591 173.914 175.510 -0.008 0.000 1.218 42 N CA -1.052 51.990 53.050 -0.014 0.000 0.904 42 N CB 1.736 40.208 38.487 -0.025 0.000 1.065 42 N HN 0.319 nan 8.380 nan 0.000 0.462 43 P HA -0.059 nan 4.420 nan 0.000 0.218 43 P C 0.754 178.053 177.300 -0.001 0.000 1.146 43 P CA 1.152 64.250 63.100 -0.003 0.000 0.813 43 P CB 0.298 31.998 31.700 0.001 0.000 0.778 44 S N -1.361 114.341 115.700 0.003 0.000 2.527 44 S HA 0.191 4.657 4.470 -0.006 0.000 0.222 44 S C 1.074 175.682 174.600 0.014 0.000 0.985 44 S CA 0.154 58.360 58.200 0.010 0.000 0.921 44 S CB -0.387 62.822 63.200 0.015 0.000 0.772 44 S HN 0.149 nan 8.310 nan 0.000 0.529 45 A N 1.720 124.544 122.820 0.006 0.000 2.302 45 A HA 0.450 4.767 4.320 -0.006 0.000 0.285 45 A C 0.059 177.648 177.584 0.009 0.000 1.105 45 A CA -0.498 51.546 52.037 0.011 0.000 0.816 45 A CB 0.353 19.350 19.000 -0.005 0.000 1.067 45 A HN 0.337 nan 8.150 nan 0.000 0.489 46 E N 1.759 121.978 120.200 0.032 0.000 2.046 46 E HA 0.385 4.731 4.350 -0.006 0.000 0.279 46 E C -1.233 175.371 176.600 0.008 0.000 0.989 46 E CA -0.591 55.819 56.400 0.016 0.000 0.798 46 E CB 0.596 30.345 29.700 0.082 0.000 1.086 46 E HN 0.549 nan 8.360 nan 0.000 0.399 47 L N 5.916 127.087 121.223 -0.087 0.000 2.331 47 L HA 0.245 4.582 4.340 -0.006 0.000 0.278 47 L C -1.159 175.565 176.870 -0.244 0.000 1.106 47 L CA -0.036 54.753 54.840 -0.086 0.000 0.824 47 L CB 0.756 42.773 42.059 -0.070 0.000 1.142 47 L HN 0.581 nan 8.230 nan 0.000 0.443 48 H N 4.843 123.919 119.070 0.009 0.000 2.800 48 H HA 0.321 4.876 4.556 -0.002 0.000 0.322 48 H C -1.028 174.309 175.328 0.015 0.000 0.979 48 H CA -0.636 55.421 56.048 0.014 0.000 1.277 48 H CB 1.818 31.593 29.762 0.023 0.000 1.484 48 H HN 0.371 nan 8.280 nan 0.000 0.512 49 V N 6.144 126.106 119.914 0.080 0.000 2.352 49 V HA 0.193 4.309 4.120 -0.006 0.000 0.253 49 V C 0.472 176.611 176.094 0.075 0.000 1.083 49 V CA -0.182 62.151 62.300 0.054 0.000 0.993 49 V CB -0.344 31.490 31.823 0.019 0.000 1.111 49 V HN 0.516 nan 8.190 nan 0.000 0.490 50 R N 2.504 123.053 120.500 0.083 0.000 2.867 50 R HA 0.506 4.842 4.340 -0.006 0.000 0.268 50 R C -1.148 175.185 176.300 0.054 0.000 1.014 50 R CA -0.935 55.224 56.100 0.098 0.000 0.946 50 R CB 2.076 32.484 30.300 0.180 0.000 1.208 50 R HN 0.551 nan 8.270 nan 0.000 0.477 51 D N 1.558 121.996 120.400 0.063 0.000 2.414 51 D HA 0.165 4.801 4.640 -0.006 0.000 0.232 51 D C 0.680 176.976 176.300 -0.006 0.000 1.070 51 D CA -0.571 53.437 54.000 0.013 0.000 0.839 51 D CB 1.132 41.949 40.800 0.028 0.000 1.079 51 D HN 0.191 nan 8.370 nan 0.000 0.521 52 L N 3.623 124.739 121.223 -0.178 0.000 2.349 52 L HA -0.074 4.263 4.340 -0.006 0.000 0.220 52 L C 2.110 178.881 176.870 -0.166 0.000 1.130 52 L CA 1.291 55.884 54.840 -0.412 0.000 0.791 52 L CB -0.383 41.318 42.059 -0.597 0.000 0.918 52 L HN 0.449 nan 8.230 nan 0.000 0.444 53 K N -0.610 119.759 120.400 -0.051 0.000 2.362 53 K HA -0.051 4.265 4.320 -0.006 0.000 0.200 53 K C -0.055 176.604 176.600 0.098 0.000 1.046 53 K CA 0.327 56.623 56.287 0.014 0.000 0.952 53 K CB -0.084 32.425 32.500 0.015 0.000 0.753 53 K HN 0.324 nan 8.250 nan 0.000 0.466 54 D N -0.121 120.359 120.400 0.135 0.000 2.264 54 D HA -0.028 4.608 4.640 -0.006 0.000 0.250 54 D C 0.507 176.993 176.300 0.309 0.000 1.113 54 D CA -0.156 53.963 54.000 0.198 0.000 0.871 54 D CB 0.991 41.890 40.800 0.166 0.000 1.167 54 D HN -0.023 nan 8.370 nan 0.000 0.447 55 Y N 2.430 122.830 120.300 0.166 0.000 2.207 55 Y HA -0.260 4.287 4.550 -0.006 0.000 0.287 55 Y C 2.031 177.996 175.900 0.108 0.000 1.156 55 Y CA 1.806 60.010 58.100 0.174 0.000 1.182 55 Y CB 0.110 38.644 38.460 0.124 0.000 0.979 55 Y HN 0.336 nan 8.280 nan 0.000 0.521 56 S N 1.188 116.944 115.700 0.093 0.000 2.685 56 S HA -0.039 4.427 4.470 -0.006 0.000 0.240 56 S C 1.588 176.083 174.600 -0.176 0.000 0.967 56 S CA -0.210 57.931 58.200 -0.099 0.000 1.009 56 S CB -1.525 61.681 63.200 0.009 0.000 0.776 56 S HN 0.694 nan 8.310 nan 0.000 0.467 57 W N 1.462 122.687 121.300 -0.124 0.000 2.350 57 W HA 0.056 4.711 4.660 -0.008 0.000 0.289 57 W C 1.016 177.386 176.519 -0.248 0.000 1.215 57 W CA 0.890 58.137 57.345 -0.163 0.000 1.236 57 W CB -1.256 28.087 29.460 -0.194 0.000 1.130 57 W HN 0.490 nan 8.180 nan 0.000 0.541 58 G N 0.715 108.472 108.800 -1.739 0.000 3.371 58 G HA2 0.352 4.308 3.960 -0.006 0.000 0.248 58 G HA3 0.352 4.308 3.960 -0.006 0.000 0.248 58 G C 0.494 175.000 174.900 -0.656 0.000 1.161 58 G CA 0.041 44.062 45.100 -1.798 0.000 0.796 58 G HN 0.359 nan 8.290 nan 0.000 0.539 59 A N -0.001 122.573 122.820 -0.410 0.000 2.545 59 A HA 0.484 4.800 4.320 -0.006 0.000 0.253 59 A C 1.728 179.218 177.584 -0.156 0.000 1.074 59 A CA 0.899 52.816 52.037 -0.200 0.000 0.760 59 A CB -0.311 18.610 19.000 -0.132 0.000 1.005 59 A HN 1.603 nan 8.150 nan 0.000 0.506 60 G N 1.718 110.458 108.800 -0.101 0.000 2.179 60 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.260 60 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.260 60 G C 0.102 174.943 174.900 -0.099 0.000 0.977 60 G CA 0.387 45.438 45.100 -0.080 0.000 0.641 60 G HN 0.853 nan 8.290 nan 0.000 0.533 61 I N 0.672 121.181 120.570 -0.102 0.000 2.321 61 I HA 0.534 4.700 4.170 -0.006 0.000 0.291 61 I C 0.148 176.387 176.117 0.203 0.000 0.998 61 I CA -0.813 60.444 61.300 -0.073 0.000 1.227 61 I CB 1.681 39.524 38.000 -0.262 0.000 1.368 61 I HN 0.007 nan 8.210 nan 0.000 0.466 62 K N 4.344 124.832 120.400 0.145 0.000 2.316 62 K HA 0.875 5.192 4.320 -0.006 0.000 0.251 62 K C -0.708 176.005 176.600 0.189 0.000 0.934 62 K CA -0.530 55.843 56.287 0.144 0.000 0.802 62 K CB 2.177 34.700 32.500 0.038 0.000 1.171 62 K HN 0.732 nan 8.250 nan 0.000 0.426 63 G N 1.594 110.490 108.800 0.159 0.000 2.673 63 G HA2 0.206 4.163 3.960 -0.006 0.000 0.292 63 G HA3 0.206 4.163 3.960 -0.006 0.000 0.292 63 G C -0.776 174.182 174.900 0.097 0.000 1.450 63 G CA -0.640 44.569 45.100 0.181 0.000 0.837 63 G HN 0.568 nan 8.290 nan 0.000 0.505 64 D N -0.971 119.505 120.400 0.125 0.000 2.240 64 D HA 0.088 4.725 4.640 -0.006 0.000 0.206 64 D C 0.781 177.158 176.300 0.129 0.000 0.963 64 D CA 1.094 55.159 54.000 0.108 0.000 0.863 64 D CB 1.069 41.958 40.800 0.149 0.000 0.973 64 D HN 0.149 nan 8.370 nan 0.000 0.501 65 V N 0.622 120.635 119.914 0.164 0.000 2.925 65 V HA 0.370 4.486 4.120 -0.006 0.000 0.311 65 V C -0.771 175.407 176.094 0.140 0.000 1.104 65 V CA -0.937 61.436 62.300 0.123 0.000 0.954 65 V CB 3.271 35.169 31.823 0.126 0.000 1.022 65 V HN -0.199 nan 8.190 nan 0.000 0.427 66 V N 4.450 124.415 119.914 0.086 0.000 2.531 66 V HA 0.623 4.739 4.120 -0.006 0.000 0.301 66 V C -1.444 174.669 176.094 0.031 0.000 1.034 66 V CA -0.363 62.055 62.300 0.196 0.000 0.865 66 V CB 1.677 33.751 31.823 0.418 0.000 0.995 66 V HN 0.695 nan 8.190 nan 0.000 0.424 67 F N 6.274 126.243 119.950 0.031 0.000 2.313 67 F HA 0.399 4.924 4.527 -0.004 0.000 0.369 67 F C 0.665 176.666 175.800 0.336 0.000 1.109 67 F CA -0.291 57.776 58.000 0.112 0.000 1.132 67 F CB 0.562 39.448 39.000 -0.190 0.000 1.291 67 F HN 0.591 nan 8.300 nan 0.000 0.496 68 H N 4.995 124.294 119.070 0.381 0.000 3.008 68 H HA 0.133 4.685 4.556 -0.007 0.000 0.268 68 H C -0.283 175.222 175.328 0.296 0.000 1.323 68 H CA -0.123 56.088 56.048 0.271 0.000 1.401 68 H CB 0.216 30.089 29.762 0.185 0.000 1.556 68 H HN 0.586 nan 8.280 nan 0.000 0.502 69 F N 2.416 122.322 119.950 -0.073 0.000 2.682 69 F HA 0.285 4.809 4.527 -0.005 0.000 0.308 69 F C 1.344 177.031 175.800 -0.188 0.000 1.093 69 F CA -0.117 57.785 58.000 -0.163 0.000 1.244 69 F CB 0.175 39.130 39.000 -0.076 0.000 1.052 69 F HN 0.486 nan 8.300 nan 0.000 0.573 70 A N 1.134 123.943 122.820 -0.018 0.000 2.440 70 A HA 0.700 5.016 4.320 -0.006 0.000 0.251 70 A C 0.288 177.812 177.584 -0.100 0.000 1.089 70 A CA 0.707 52.729 52.037 -0.026 0.000 0.779 70 A CB -0.182 18.819 19.000 0.002 0.000 1.022 70 A HN 0.483 nan 8.150 nan 0.000 0.492 71 A N 2.335 125.126 122.820 -0.049 0.000 2.479 71 A HA 0.474 4.790 4.320 -0.006 0.000 0.297 71 A C -0.607 176.987 177.584 0.017 0.000 0.967 71 A CA -0.464 51.549 52.037 -0.040 0.000 0.606 71 A CB 0.044 18.988 19.000 -0.094 0.000 1.382 71 A HN 1.392 nan 8.150 nan 0.000 0.457 72 N N 1.383 120.125 118.700 0.070 0.000 2.482 72 N HA 0.409 5.146 4.740 -0.006 0.000 0.260 72 N C -2.512 173.065 175.510 0.112 0.000 1.236 72 N CA -0.826 52.276 53.050 0.088 0.000 0.938 72 N CB 0.070 38.637 38.487 0.132 0.000 1.128 72 N HN 0.494 nan 8.380 nan 0.000 0.448 73 P HA 0.020 nan 4.420 nan 0.000 0.268 73 P C -0.472 176.662 177.300 -0.277 0.000 1.205 73 P CA 0.028 62.950 63.100 -0.297 0.000 0.771 73 P CB 0.568 31.795 31.700 -0.788 0.000 0.858 74 E N 2.051 122.032 120.200 -0.364 0.000 1.802 74 E HA 0.340 4.686 4.350 -0.006 0.000 0.265 74 E C -1.020 175.347 176.600 -0.389 0.000 1.168 74 E CA -0.468 55.522 56.400 -0.684 0.000 1.033 74 E CB -0.102 29.264 29.700 -0.557 0.000 1.095 74 E HN 0.207 nan 8.360 nan 0.000 0.436 75 V N 3.902 123.626 119.914 -0.315 0.000 3.167 75 V HA 0.281 4.398 4.120 -0.006 0.000 0.293 75 V C -0.683 175.354 176.094 -0.094 0.000 1.379 75 V CA -0.745 61.460 62.300 -0.160 0.000 1.019 75 V CB 1.723 33.495 31.823 -0.085 0.000 1.115 75 V HN 0.849 nan 8.190 nan 0.000 0.442 76 R N 3.561 124.029 120.500 -0.053 0.000 3.405 76 R HA -0.200 4.136 4.340 -0.006 0.000 0.258 76 R C 0.963 177.278 176.300 0.025 0.000 1.030 76 R CA 0.926 57.020 56.100 -0.009 0.000 0.691 76 R CB -1.576 28.730 30.300 0.011 0.000 1.093 76 R HN 0.716 nan 8.270 nan 0.000 0.448 77 L N -0.515 120.699 121.223 -0.014 0.000 2.129 77 L HA -0.213 4.123 4.340 -0.006 0.000 0.212 77 L C 2.388 179.347 176.870 0.149 0.000 1.087 77 L CA 2.094 56.950 54.840 0.028 0.000 0.757 77 L CB -0.477 41.490 42.059 -0.153 0.000 0.896 77 L HN 0.470 nan 8.230 nan 0.000 0.434 78 S N -2.981 112.763 115.700 0.074 0.000 2.562 78 S HA -0.093 4.373 4.470 -0.006 0.000 0.221 78 S C 1.741 176.387 174.600 0.077 0.000 0.975 78 S CA 0.883 59.130 58.200 0.078 0.000 0.918 78 S CB -0.008 63.214 63.200 0.037 0.000 0.772 78 S HN 0.330 nan 8.310 nan 0.000 0.531 79 T N 1.407 116.006 114.554 0.074 0.000 3.044 79 T HA 0.225 4.572 4.350 -0.006 0.000 0.250 79 T C 0.249 174.967 174.700 0.030 0.000 1.081 79 T CA 0.304 62.431 62.100 0.045 0.000 1.040 79 T CB -0.164 68.723 68.868 0.032 0.000 0.962 79 T HN 0.423 nan 8.240 nan 0.000 0.506 80 T N 2.932 117.513 114.554 0.044 0.000 2.875 80 T HA 0.338 4.685 4.350 -0.006 0.000 0.284 80 T C -0.387 174.239 174.700 -0.123 0.000 0.995 80 T CA -0.690 61.355 62.100 -0.092 0.000 1.060 80 T CB 1.349 70.066 68.868 -0.252 0.000 0.967 80 T HN 0.122 nan 8.240 nan 0.000 0.476 81 E N 3.603 123.726 120.200 -0.129 0.000 2.414 81 E HA 0.039 4.385 4.350 -0.006 0.000 0.263 81 E C -1.566 174.986 176.600 -0.080 0.000 1.000 81 E CA -1.835 54.524 56.400 -0.069 0.000 0.914 81 E CB 0.708 30.378 29.700 -0.050 0.000 0.948 81 E HN 0.326 nan 8.360 nan 0.000 0.444 82 P HA -0.188 nan 4.420 nan 0.000 0.216 82 P C 1.477 178.852 177.300 0.125 0.000 1.153 82 P CA 0.757 63.947 63.100 0.151 0.000 0.858 82 P CB 0.119 31.877 31.700 0.096 0.000 0.789 83 I N -0.858 119.746 120.570 0.057 0.000 2.335 83 I HA -0.193 3.973 4.170 -0.006 0.000 0.251 83 I C 1.867 178.053 176.117 0.114 0.000 1.129 83 I CA 1.546 62.900 61.300 0.090 0.000 1.402 83 I CB -0.667 37.355 38.000 0.036 0.000 1.069 83 I HN -0.224 nan 8.210 nan 0.000 0.424 84 V N 0.287 120.202 119.914 0.002 0.000 2.307 84 V HA -0.313 3.803 4.120 -0.006 0.000 0.245 84 V C 2.343 178.436 176.094 -0.002 0.000 1.045 84 V CA 2.377 64.650 62.300 -0.046 0.000 1.024 84 V CB -1.122 30.605 31.823 -0.160 0.000 0.651 84 V HN 0.511 nan 8.190 nan 0.000 0.449 85 H N -1.390 117.737 119.070 0.096 0.000 2.352 85 H HA -0.206 4.346 4.556 -0.007 0.000 0.299 85 H C 2.079 177.425 175.328 0.030 0.000 1.097 85 H CA 2.158 58.250 56.048 0.073 0.000 1.311 85 H CB -0.189 29.647 29.762 0.122 0.000 1.377 85 H HN 0.421 nan 8.280 nan 0.000 0.504 86 F N 1.822 121.822 119.950 0.084 0.000 2.075 86 F HA -0.230 4.294 4.527 -0.006 0.000 0.297 86 F C 1.987 177.785 175.800 -0.003 0.000 1.113 86 F CA 1.338 59.348 58.000 0.016 0.000 1.218 86 F CB -0.235 38.770 39.000 0.009 0.000 0.984 86 F HN 0.050 nan 8.300 nan 0.000 0.472 87 N N 0.492 119.216 118.700 0.039 0.000 2.142 87 N HA -0.145 4.591 4.740 -0.006 0.000 0.186 87 N C 1.674 177.118 175.510 -0.110 0.000 1.023 87 N CA 1.482 54.494 53.050 -0.063 0.000 0.852 87 N CB -0.522 37.999 38.487 0.057 0.000 0.998 87 N HN 0.365 nan 8.380 nan 0.000 0.424 88 E N 0.328 120.490 120.200 -0.062 0.000 2.347 88 E HA -0.015 4.331 4.350 -0.006 0.000 0.196 88 E C 0.807 177.348 176.600 -0.099 0.000 1.008 88 E CA 0.625 56.988 56.400 -0.061 0.000 0.852 88 E CB -0.097 29.593 29.700 -0.018 0.000 0.783 88 E HN 0.481 nan 8.360 nan 0.000 0.505 89 N N -0.887 117.717 118.700 -0.159 0.000 2.765 89 N HA -0.021 4.715 4.740 -0.006 0.000 0.230 89 N C 1.819 177.209 175.510 -0.200 0.000 1.022 89 N CA 0.503 53.442 53.050 -0.184 0.000 1.106 89 N CB 0.094 38.404 38.487 -0.295 0.000 1.527 89 N HN -0.153 nan 8.380 nan 0.000 0.507 90 V N 0.865 120.566 119.914 -0.356 0.000 2.270 90 V HA -0.144 3.972 4.120 -0.006 0.000 0.245 90 V C 2.132 178.001 176.094 -0.375 0.000 1.043 90 V CA 1.357 63.397 62.300 -0.433 0.000 1.014 90 V CB -0.599 30.768 31.823 -0.760 0.000 0.645 90 V HN 0.110 nan 8.190 nan 0.000 0.447 91 V N 0.375 120.000 119.914 -0.483 0.000 2.307 91 V HA -0.219 3.898 4.120 -0.006 0.000 0.245 91 V C 2.766 178.819 176.094 -0.068 0.000 1.045 91 V CA 1.940 64.109 62.300 -0.217 0.000 1.024 91 V CB -1.232 30.484 31.823 -0.179 0.000 0.651 91 V HN 0.537 nan 8.190 nan 0.000 0.449 92 A N -0.061 122.687 122.820 -0.121 0.000 1.892 92 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 92 A C 2.402 179.863 177.584 -0.206 0.000 1.188 92 A CA 2.772 54.723 52.037 -0.144 0.000 0.631 92 A CB -1.134 17.802 19.000 -0.107 0.000 0.822 92 A HN 0.506 nan 8.150 nan 0.000 0.447 93 T N -1.008 113.480 114.554 -0.110 0.000 2.746 93 T HA -0.120 4.226 4.350 -0.006 0.000 0.267 93 T C 1.597 176.144 174.700 -0.255 0.000 1.039 93 T CA 1.521 63.510 62.100 -0.185 0.000 1.142 93 T CB -0.381 68.409 68.868 -0.130 0.000 0.866 93 T HN 0.487 nan 8.240 nan 0.000 0.444 94 F N 2.960 122.759 119.950 -0.251 0.000 2.134 94 F HA -0.107 4.416 4.527 -0.006 0.000 0.299 94 F C 1.986 177.711 175.800 -0.125 0.000 1.097 94 F CA 1.065 58.940 58.000 -0.208 0.000 1.264 94 F CB -0.427 38.510 39.000 -0.106 0.000 1.001 94 F HN 0.045 nan 8.300 nan 0.000 0.479 95 N N 0.321 118.986 118.700 -0.059 0.000 2.223 95 N HA -0.137 4.599 4.740 -0.006 0.000 0.185 95 N C 2.044 177.601 175.510 0.080 0.000 1.016 95 N CA 1.461 54.512 53.050 0.001 0.000 0.863 95 N CB -0.599 37.996 38.487 0.181 0.000 0.983 95 N HN 0.269 nan 8.380 nan 0.000 0.429 96 V N 1.331 121.162 119.914 -0.139 0.000 2.379 96 V HA -0.104 4.012 4.120 -0.006 0.000 0.245 96 V C 2.330 178.435 176.094 0.018 0.000 1.044 96 V CA 0.985 63.265 62.300 -0.033 0.000 1.036 96 V CB -0.387 31.066 31.823 -0.616 0.000 0.664 96 V HN 0.204 nan 8.190 nan 0.000 0.453 97 L N -0.577 120.444 121.223 -0.337 0.000 2.046 97 L HA -0.137 4.199 4.340 -0.006 0.000 0.208 97 L C 2.735 179.350 176.870 -0.426 0.000 1.077 97 L CA 1.344 55.869 54.840 -0.525 0.000 0.747 97 L CB -0.587 40.787 42.059 -1.143 0.000 0.896 97 L HN 0.291 nan 8.230 nan 0.000 0.432 98 E N -0.578 119.322 120.200 -0.500 0.000 2.077 98 E HA -0.259 4.087 4.350 -0.006 0.000 0.193 98 E C 1.794 178.272 176.600 -0.204 0.000 0.989 98 E CA 1.283 57.490 56.400 -0.322 0.000 0.800 98 E CB -0.281 29.176 29.700 -0.405 0.000 0.746 98 E HN 0.572 nan 8.360 nan 0.000 0.452 99 W N 1.643 122.751 121.300 -0.320 0.000 2.355 99 W HA -0.178 4.479 4.660 -0.005 0.000 0.309 99 W C 2.285 178.680 176.519 -0.206 0.000 1.206 99 W CA 2.480 59.633 57.345 -0.319 0.000 1.284 99 W CB -0.465 28.793 29.460 -0.336 0.000 1.145 99 W HN 0.034 nan 8.180 nan 0.000 0.502 100 A N 0.944 123.654 122.820 -0.183 0.000 1.902 100 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 100 A C 2.163 179.541 177.584 -0.343 0.000 1.181 100 A CA 1.994 53.792 52.037 -0.399 0.000 0.623 100 A CB -1.040 17.929 19.000 -0.051 0.000 0.818 100 A HN 0.478 nan 8.150 nan 0.000 0.443 101 R N -0.441 119.929 120.500 -0.216 0.000 2.073 101 R HA -0.157 4.179 4.340 -0.006 0.000 0.234 101 R C 2.250 178.375 176.300 -0.292 0.000 1.134 101 R CA 1.843 57.806 56.100 -0.228 0.000 0.952 101 R CB -0.346 29.764 30.300 -0.317 0.000 0.850 101 R HN 0.662 nan 8.270 nan 0.000 0.433 102 Q N -0.578 119.031 119.800 -0.318 0.000 2.297 102 Q HA -0.077 4.259 4.340 -0.006 0.000 0.204 102 Q C 1.562 177.366 176.000 -0.326 0.000 0.962 102 Q CA 1.762 57.393 55.803 -0.286 0.000 0.879 102 Q CB 0.311 28.902 28.738 -0.245 0.000 0.947 102 Q HN 0.528 nan 8.270 nan 0.000 0.462 103 T N -4.467 109.793 114.554 -0.489 0.000 3.060 103 T HA 0.302 4.649 4.350 -0.006 0.000 0.249 103 T C 1.240 175.717 174.700 -0.373 0.000 1.079 103 T CA 0.356 62.156 62.100 -0.501 0.000 1.013 103 T CB 0.724 69.081 68.868 -0.851 0.000 0.975 103 T HN 0.345 nan 8.240 nan 0.000 0.518 104 G N 1.172 109.783 108.800 -0.314 0.000 2.137 104 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.237 104 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.237 104 G C 0.016 174.808 174.900 -0.179 0.000 1.002 104 G CA -0.142 44.839 45.100 -0.197 0.000 0.702 104 G HN 0.678 nan 8.290 nan 0.000 0.515 105 V N 0.400 120.155 119.914 -0.265 0.000 2.673 105 V HA 0.109 4.226 4.120 -0.006 0.000 0.303 105 V C 1.880 177.946 176.094 -0.047 0.000 1.046 105 V CA 0.890 63.083 62.300 -0.178 0.000 1.126 105 V CB 1.059 32.732 31.823 -0.249 0.000 0.934 105 V HN 0.514 nan 8.190 nan 0.000 0.487 106 R N 1.940 122.452 120.500 0.019 0.000 2.189 106 R HA 0.130 4.467 4.340 -0.006 0.000 0.203 106 R C 0.101 176.474 176.300 0.121 0.000 1.012 106 R CA 0.572 56.711 56.100 0.066 0.000 1.015 106 R CB 0.293 30.637 30.300 0.075 0.000 0.938 106 R HN 0.714 nan 8.270 nan 0.000 0.472 107 T N 0.469 115.104 114.554 0.135 0.000 2.952 107 T HA 0.372 4.718 4.350 -0.006 0.000 0.305 107 T C -1.087 173.659 174.700 0.075 0.000 1.064 107 T CA -0.506 61.700 62.100 0.176 0.000 1.008 107 T CB 3.027 72.067 68.868 0.286 0.000 1.078 107 T HN -0.270 nan 8.240 nan 0.000 0.459 108 V N 3.168 123.123 119.914 0.069 0.000 2.407 108 V HA 0.420 4.536 4.120 -0.006 0.000 0.291 108 V C -0.348 175.692 176.094 -0.090 0.000 1.018 108 V CA -0.719 61.588 62.300 0.011 0.000 0.842 108 V CB 1.788 33.657 31.823 0.076 0.000 0.996 108 V HN 0.756 nan 8.190 nan 0.000 0.426 109 V N 6.279 126.037 119.914 -0.260 0.000 2.304 109 V HA 0.333 4.449 4.120 -0.006 0.000 0.269 109 V C -0.311 175.790 176.094 0.011 0.000 1.036 109 V CA -0.401 61.716 62.300 -0.306 0.000 0.840 109 V CB 0.822 32.148 31.823 -0.828 0.000 1.036 109 V HN 0.674 nan 8.190 nan 0.000 0.466 110 F N 4.899 124.753 119.950 -0.159 0.000 2.411 110 F HA 0.672 5.195 4.527 -0.007 0.000 0.350 110 F C 0.638 176.222 175.800 -0.361 0.000 1.114 110 F CA -1.307 56.590 58.000 -0.173 0.000 1.135 110 F CB 0.991 39.944 39.000 -0.079 0.000 1.120 110 F HN 0.506 nan 8.300 nan 0.000 0.495 111 A N 5.364 127.490 122.820 -1.158 0.000 2.437 111 A HA 0.468 4.784 4.320 -0.006 0.000 0.303 111 A C 0.264 177.042 177.584 -1.343 0.000 1.324 111 A CA 0.035 51.322 52.037 -1.249 0.000 0.983 111 A CB -0.198 17.856 19.000 -1.576 0.000 1.142 111 A HN 0.809 nan 8.150 nan 0.000 0.541 112 S N 1.734 116.862 115.700 -0.953 0.000 2.521 112 S HA 0.798 5.264 4.470 -0.006 0.000 0.278 112 S C 0.372 174.786 174.600 -0.310 0.000 1.140 112 S CA 0.205 57.998 58.200 -0.678 0.000 1.028 112 S CB 0.972 63.958 63.200 -0.356 0.000 1.203 112 S HN 1.342 nan 8.310 nan 0.000 0.491 113 S N -0.876 114.720 115.700 -0.173 0.000 2.547 113 S HA 0.361 4.828 4.470 -0.006 0.000 0.270 113 S C 0.585 175.155 174.600 -0.051 0.000 1.150 113 S CA 0.123 58.292 58.200 -0.051 0.000 0.850 113 S CB 1.051 64.268 63.200 0.029 0.000 1.118 113 S HN 0.890 nan 8.310 nan 0.000 0.461 114 S N 1.421 117.141 115.700 0.034 0.000 2.469 114 S HA -0.110 4.357 4.470 -0.006 0.000 0.238 114 S C 1.799 176.471 174.600 0.120 0.000 0.998 114 S CA 1.718 60.006 58.200 0.148 0.000 0.957 114 S CB -1.241 62.069 63.200 0.183 0.000 0.764 114 S HN 1.105 nan 8.310 nan 0.000 0.514 115 T N 0.671 115.254 114.554 0.048 0.000 2.977 115 T HA -0.050 4.296 4.350 -0.006 0.000 0.271 115 T C 1.813 176.531 174.700 0.030 0.000 1.105 115 T CA 0.931 63.063 62.100 0.054 0.000 1.116 115 T CB -1.077 67.825 68.868 0.056 0.000 0.878 115 T HN 0.635 nan 8.240 nan 0.000 0.509 116 V N -1.904 117.970 119.914 -0.067 0.000 2.720 116 V HA -0.048 4.068 4.120 -0.006 0.000 0.256 116 V C 2.052 178.146 176.094 -0.000 0.000 1.082 116 V CA 0.838 63.096 62.300 -0.071 0.000 1.101 116 V CB -1.482 30.275 31.823 -0.110 0.000 0.693 116 V HN 0.464 nan 8.190 nan 0.000 0.479 117 Y N 2.067 122.446 120.300 0.131 0.000 2.490 117 Y HA 0.530 5.076 4.550 -0.006 0.000 0.285 117 Y C 2.087 178.035 175.900 0.080 0.000 1.117 117 Y CA 0.206 58.367 58.100 0.101 0.000 1.262 117 Y CB -0.668 37.830 38.460 0.064 0.000 1.043 117 Y HN 0.527 nan 8.280 nan 0.000 0.553 118 G N 0.410 109.333 108.800 0.205 0.000 2.547 118 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.271 118 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.271 118 G C -0.530 174.448 174.900 0.131 0.000 1.209 118 G CA 0.058 45.237 45.100 0.132 0.000 0.959 118 G HN 0.221 nan 8.290 nan 0.000 0.563 119 D N 2.549 123.010 120.400 0.101 0.000 2.517 119 D HA 0.515 5.151 4.640 -0.006 0.000 0.220 119 D C 1.019 177.378 176.300 0.098 0.000 1.158 119 D CA 0.847 54.904 54.000 0.096 0.000 0.992 119 D CB 0.250 41.099 40.800 0.081 0.000 1.058 119 D HN 0.868 nan 8.370 nan 0.000 0.516 120 A N 1.911 124.789 122.820 0.096 0.000 2.531 120 A HA -0.049 4.268 4.320 -0.006 0.000 0.236 120 A C 1.185 178.788 177.584 0.032 0.000 1.062 120 A CA 0.046 52.114 52.037 0.051 0.000 0.760 120 A CB 0.530 19.511 19.000 -0.032 0.000 0.995 120 A HN 0.330 nan 8.150 nan 0.000 0.501 121 D N 0.435 120.845 120.400 0.017 0.000 2.234 121 D HA 0.035 4.671 4.640 -0.006 0.000 0.205 121 D C 0.169 176.462 176.300 -0.011 0.000 0.962 121 D CA 1.146 55.152 54.000 0.011 0.000 0.855 121 D CB 0.089 40.896 40.800 0.012 0.000 0.951 121 D HN 0.239 nan 8.370 nan 0.000 0.500 122 V N 1.924 121.816 119.914 -0.037 0.000 2.448 122 V HA 0.417 4.534 4.120 -0.006 0.000 0.295 122 V C 0.007 176.058 176.094 -0.073 0.000 1.025 122 V CA -0.575 61.693 62.300 -0.053 0.000 0.859 122 V CB 2.230 34.015 31.823 -0.063 0.000 0.988 122 V HN -0.094 nan 8.190 nan 0.000 0.431 123 I N 5.174 125.713 120.570 -0.052 0.000 2.571 123 I HA 0.401 4.568 4.170 -0.006 0.000 0.289 123 I C -2.398 173.698 176.117 -0.035 0.000 1.115 123 I CA -1.675 59.597 61.300 -0.047 0.000 1.045 123 I CB 2.518 40.507 38.000 -0.020 0.000 1.238 123 I HN 0.477 nan 8.210 nan 0.000 0.424 124 P HA 0.077 nan 4.420 nan 0.000 0.265 124 P C -0.588 176.659 177.300 -0.087 0.000 1.187 124 P CA 0.124 63.200 63.100 -0.040 0.000 0.766 124 P CB 0.328 32.018 31.700 -0.017 0.000 0.820 125 T N 5.618 120.083 114.554 -0.149 0.000 2.743 125 T HA 0.337 4.683 4.350 -0.006 0.000 0.293 125 T C -2.154 172.376 174.700 -0.284 0.000 0.945 125 T CA -1.153 60.773 62.100 -0.291 0.000 1.030 125 T CB 0.632 69.170 68.868 -0.551 0.000 0.912 125 T HN 0.337 nan 8.240 nan 0.000 0.483 126 P HA 0.358 nan 4.420 nan 0.000 0.279 126 P C 0.240 177.483 177.300 -0.095 0.000 1.252 126 P CA -0.457 62.577 63.100 -0.110 0.000 0.811 126 P CB 1.345 33.007 31.700 -0.063 0.000 1.035 127 E N 0.521 120.733 120.200 0.020 0.000 2.267 127 E HA -0.199 4.147 4.350 -0.006 0.000 0.197 127 E C 1.521 178.185 176.600 0.108 0.000 0.998 127 E CA 1.462 57.938 56.400 0.127 0.000 0.830 127 E CB -0.419 29.333 29.700 0.087 0.000 0.751 127 E HN 0.488 nan 8.360 nan 0.000 0.491 128 E N 0.821 121.044 120.200 0.038 0.000 2.153 128 E HA -0.092 4.255 4.350 -0.006 0.000 0.194 128 E C 0.200 176.811 176.600 0.018 0.000 0.988 128 E CA 0.637 57.049 56.400 0.021 0.000 0.811 128 E CB -0.050 29.653 29.700 0.004 0.000 0.746 128 E HN 0.189 nan 8.360 nan 0.000 0.466 129 E N 1.921 122.132 120.200 0.019 0.000 2.502 129 E HA -0.014 4.333 4.350 -0.006 0.000 0.261 129 E C -1.949 174.708 176.600 0.095 0.000 0.974 129 E CA -1.060 55.360 56.400 0.034 0.000 0.936 129 E CB -0.232 29.430 29.700 -0.063 0.000 0.926 129 E HN 0.158 nan 8.360 nan 0.000 0.459 130 P HA 0.059 nan 4.420 nan 0.000 0.274 130 P C -0.615 176.711 177.300 0.043 0.000 1.256 130 P CA -0.294 62.782 63.100 -0.040 0.000 0.795 130 P CB 0.343 32.045 31.700 0.005 0.000 1.038 131 Y N 0.311 120.661 120.300 0.083 0.000 2.496 131 Y HA 0.211 4.757 4.550 -0.006 0.000 0.334 131 Y C 1.582 177.517 175.900 0.059 0.000 1.080 131 Y CA 0.529 58.657 58.100 0.045 0.000 1.355 131 Y CB 0.239 38.705 38.460 0.010 0.000 1.193 131 Y HN 0.341 nan 8.280 nan 0.000 0.523 132 K N 5.033 125.572 120.400 0.231 0.000 3.394 132 K HA 0.229 4.545 4.320 -0.006 0.000 0.175 132 K C -3.011 173.662 176.600 0.122 0.000 1.047 132 K CA -1.513 54.865 56.287 0.152 0.000 0.814 132 K CB 0.570 33.150 32.500 0.133 0.000 0.803 132 K HN 0.322 nan 8.250 nan 0.000 0.522 133 P HA 0.012 nan 4.420 nan 0.000 0.268 133 P C 0.438 177.768 177.300 0.050 0.000 1.205 133 P CA 0.055 63.194 63.100 0.065 0.000 0.771 133 P CB 0.655 32.372 31.700 0.030 0.000 0.858 134 I N -0.641 119.954 120.570 0.041 0.000 4.082 134 I HA 0.207 4.374 4.170 -0.006 0.000 0.337 134 I C 0.301 176.428 176.117 0.017 0.000 1.352 134 I CA -0.333 60.985 61.300 0.030 0.000 1.097 134 I CB 0.207 38.224 38.000 0.029 0.000 1.048 134 I HN 0.190 nan 8.210 nan 0.000 0.393 135 S N -0.325 115.382 115.700 0.012 0.000 2.599 135 S HA 0.517 4.983 4.470 -0.006 0.000 0.294 135 S C 0.660 175.258 174.600 -0.003 0.000 1.094 135 S CA -0.583 57.614 58.200 -0.005 0.000 0.931 135 S CB 2.263 65.443 63.200 -0.033 0.000 1.093 135 S HN -0.080 nan 8.310 nan 0.000 0.488 136 V N 1.149 121.057 119.914 -0.011 0.000 2.407 136 V HA -0.149 3.968 4.120 -0.006 0.000 0.248 136 V C 1.965 178.045 176.094 -0.024 0.000 1.055 136 V CA 2.115 64.426 62.300 0.018 0.000 1.049 136 V CB -1.343 30.548 31.823 0.114 0.000 0.662 136 V HN 0.926 nan 8.190 nan 0.000 0.455 137 Y N 1.761 121.871 120.300 -0.317 0.000 2.128 137 Y HA -0.193 4.353 4.550 -0.007 0.000 0.284 137 Y C 2.421 178.237 175.900 -0.141 0.000 1.154 137 Y CA 1.966 59.892 58.100 -0.291 0.000 1.149 137 Y CB -0.712 37.499 38.460 -0.414 0.000 0.976 137 Y HN 0.234 nan 8.280 nan 0.000 0.505 138 G N -0.668 108.196 108.800 0.106 0.000 2.422 138 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.218 138 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.218 138 G C 1.754 176.631 174.900 -0.039 0.000 1.146 138 G CA 0.852 45.979 45.100 0.046 0.000 0.769 138 G HN 0.578 nan 8.290 nan 0.000 0.547 139 A N 1.024 123.822 122.820 -0.036 0.000 1.930 139 A HA 0.366 4.683 4.320 -0.006 0.000 0.217 139 A C 2.781 180.312 177.584 -0.088 0.000 1.175 139 A CA 1.986 53.987 52.037 -0.060 0.000 0.627 139 A CB -0.633 18.360 19.000 -0.013 0.000 0.815 139 A HN 0.696 nan 8.150 nan 0.000 0.443 140 A N -0.254 122.516 122.820 -0.084 0.000 1.898 140 A HA -0.115 4.201 4.320 -0.006 0.000 0.216 140 A C 2.096 179.591 177.584 -0.148 0.000 1.181 140 A CA 1.688 53.654 52.037 -0.118 0.000 0.620 140 A CB -0.314 18.586 19.000 -0.168 0.000 0.819 140 A HN 0.315 nan 8.150 nan 0.000 0.442 141 K N -0.049 120.255 120.400 -0.161 0.000 2.057 141 K HA -0.016 4.300 4.320 -0.006 0.000 0.206 141 K C 2.273 178.842 176.600 -0.050 0.000 1.050 141 K CA 1.298 57.553 56.287 -0.053 0.000 0.935 141 K CB -0.784 31.662 32.500 -0.090 0.000 0.715 141 K HN 0.444 nan 8.250 nan 0.000 0.439 142 A N 1.460 124.152 122.820 -0.213 0.000 1.902 142 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 142 A C 2.416 179.733 177.584 -0.445 0.000 1.181 142 A CA 2.129 53.847 52.037 -0.531 0.000 0.623 142 A CB -0.624 17.913 19.000 -0.771 0.000 0.818 142 A HN 0.297 nan 8.150 nan 0.000 0.443 143 A N -0.502 122.155 122.820 -0.272 0.000 1.933 143 A HA 0.119 4.436 4.320 -0.006 0.000 0.218 143 A C 2.397 179.877 177.584 -0.173 0.000 1.175 143 A CA 1.919 53.845 52.037 -0.186 0.000 0.628 143 A CB -1.358 17.578 19.000 -0.105 0.000 0.814 143 A HN 0.733 nan 8.150 nan 0.000 0.444 144 G N -0.535 108.161 108.800 -0.174 0.000 2.418 144 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.217 144 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.217 144 G C 1.443 176.128 174.900 -0.358 0.000 1.158 144 G CA 0.969 45.883 45.100 -0.310 0.000 0.771 144 G HN 0.644 nan 8.290 nan 0.000 0.545 145 E N -0.103 120.024 120.200 -0.122 0.000 2.051 145 E HA -0.109 4.238 4.350 -0.006 0.000 0.192 145 E C 2.784 179.300 176.600 -0.140 0.000 0.991 145 E CA 1.113 57.519 56.400 0.009 0.000 0.799 145 E CB -0.179 29.646 29.700 0.209 0.000 0.748 145 E HN 0.296 nan 8.360 nan 0.000 0.449 146 V N 1.379 121.207 119.914 -0.144 0.000 2.332 146 V HA -0.310 3.806 4.120 -0.006 0.000 0.248 146 V C 2.330 178.358 176.094 -0.109 0.000 1.055 146 V CA 1.782 64.005 62.300 -0.127 0.000 1.038 146 V CB -0.426 31.346 31.823 -0.084 0.000 0.651 146 V HN 0.326 nan 8.190 nan 0.000 0.450 147 M N -1.230 118.321 119.600 -0.082 0.000 2.117 147 M HA -0.201 4.275 4.480 -0.006 0.000 0.262 147 M C 2.431 178.744 176.300 0.021 0.000 1.065 147 M CA 1.805 57.116 55.300 0.018 0.000 1.114 147 M CB -0.769 31.827 32.600 -0.007 0.000 1.361 147 M HN 0.416 nan 8.290 nan 0.000 0.408 148 C N 0.386 119.612 119.300 -0.124 0.000 2.429 148 C HA -0.122 4.334 4.460 -0.006 0.000 0.277 148 C C 3.097 178.102 174.990 0.025 0.000 1.262 148 C CA 1.147 60.133 59.018 -0.053 0.000 1.733 148 C CB -1.262 26.448 27.740 -0.049 0.000 2.010 148 C HN 0.652 nan 8.230 nan 0.000 0.483 149 A N -0.071 122.583 122.820 -0.276 0.000 1.933 149 A HA -0.163 4.154 4.320 -0.006 0.000 0.218 149 A C 2.179 179.689 177.584 -0.123 0.000 1.175 149 A CA 2.442 54.180 52.037 -0.498 0.000 0.628 149 A CB -0.975 17.350 19.000 -1.126 0.000 0.814 149 A HN 0.581 nan 8.150 nan 0.000 0.444 150 T N -1.449 113.079 114.554 -0.044 0.000 2.777 150 T HA -0.115 4.231 4.350 -0.006 0.000 0.266 150 T C 1.705 176.433 174.700 0.047 0.000 1.040 150 T CA 1.560 63.663 62.100 0.006 0.000 1.141 150 T CB -0.414 68.484 68.868 0.050 0.000 0.868 150 T HN 0.504 nan 8.240 nan 0.000 0.444 151 Y N 1.442 121.770 120.300 0.047 0.000 2.333 151 Y HA 0.061 4.608 4.550 -0.006 0.000 0.290 151 Y C 2.565 178.553 175.900 0.146 0.000 1.144 151 Y CA 0.304 58.515 58.100 0.185 0.000 1.228 151 Y CB -0.676 37.905 38.460 0.201 0.000 0.985 151 Y HN 0.210 nan 8.280 nan 0.000 0.542 152 A N -0.013 122.947 122.820 0.234 0.000 1.872 152 A HA -0.136 4.180 4.320 -0.006 0.000 0.214 152 A C 2.300 179.948 177.584 0.108 0.000 1.187 152 A CA 1.371 53.532 52.037 0.207 0.000 0.614 152 A CB -0.385 18.787 19.000 0.287 0.000 0.826 152 A HN 0.356 nan 8.150 nan 0.000 0.442 153 R N -1.343 119.183 120.500 0.043 0.000 2.090 153 R HA -0.000 4.336 4.340 -0.006 0.000 0.228 153 R C 2.044 178.279 176.300 -0.109 0.000 1.110 153 R CA 1.318 57.408 56.100 -0.018 0.000 0.973 153 R CB -0.341 29.939 30.300 -0.033 0.000 0.869 153 R HN 0.480 nan 8.270 nan 0.000 0.440 154 L N -0.817 120.264 121.223 -0.236 0.000 2.145 154 L HA 0.091 4.427 4.340 -0.006 0.000 0.201 154 L C 1.112 177.660 176.870 -0.538 0.000 1.075 154 L CA 1.695 56.234 54.840 -0.500 0.000 0.773 154 L CB 0.042 41.575 42.059 -0.877 0.000 0.936 154 L HN -0.045 nan 8.230 nan 0.000 0.451 155 F N -0.108 119.776 119.950 -0.111 0.000 2.678 155 F HA 0.467 4.991 4.527 -0.006 0.000 0.305 155 F C 1.799 177.585 175.800 -0.024 0.000 1.090 155 F CA 0.131 58.078 58.000 -0.089 0.000 1.272 155 F CB -0.220 38.695 39.000 -0.142 0.000 1.060 155 F HN 0.160 nan 8.300 nan 0.000 0.576 156 G N 0.404 109.283 108.800 0.132 0.000 2.162 156 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.260 156 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.260 156 G C 0.142 175.125 174.900 0.140 0.000 0.976 156 G CA 0.228 45.394 45.100 0.110 0.000 0.655 156 G HN 0.142 nan 8.290 nan 0.000 0.533 157 V N 2.738 122.770 119.914 0.196 0.000 2.326 157 V HA 0.230 4.346 4.120 -0.006 0.000 0.249 157 V C 1.400 177.630 176.094 0.227 0.000 1.114 157 V CA -0.256 62.160 62.300 0.194 0.000 1.028 157 V CB -0.108 31.855 31.823 0.233 0.000 1.170 157 V HN 0.416 nan 8.190 nan 0.000 0.494 158 R N 2.585 123.221 120.500 0.227 0.000 2.623 158 R HA 0.316 4.652 4.340 -0.006 0.000 0.271 158 R C -0.141 176.391 176.300 0.387 0.000 1.043 158 R CA -0.058 56.244 56.100 0.336 0.000 1.083 158 R CB 0.572 31.055 30.300 0.306 0.000 0.974 158 R HN 0.659 nan 8.270 nan 0.000 0.436 159 C N 4.452 124.006 119.300 0.424 0.000 2.535 159 C HA 0.495 4.952 4.460 -0.006 0.000 0.319 159 C C -1.172 173.590 174.990 -0.380 0.000 1.171 159 C CA -0.905 58.204 59.018 0.151 0.000 1.394 159 C CB 0.966 28.881 27.740 0.292 0.000 1.990 159 C HN 0.754 nan 8.230 nan 0.000 0.466 160 L N 6.105 126.920 121.223 -0.680 0.000 2.298 160 L HA 0.798 5.134 4.340 -0.006 0.000 0.284 160 L C 0.092 176.679 176.870 -0.472 0.000 1.013 160 L CA 0.015 54.267 54.840 -0.980 0.000 0.824 160 L CB 1.176 42.610 42.059 -1.042 0.000 1.221 160 L HN 0.875 nan 8.230 nan 0.000 0.418 161 A N 5.472 128.014 122.820 -0.462 0.000 2.252 161 A HA 0.648 4.965 4.320 -0.006 0.000 0.309 161 A C -0.735 176.665 177.584 -0.306 0.000 1.285 161 A CA -0.515 51.412 52.037 -0.184 0.000 0.900 161 A CB 0.593 19.643 19.000 0.085 0.000 1.157 161 A HN 0.534 nan 8.150 nan 0.000 0.536 162 V N 4.692 124.363 119.914 -0.405 0.000 2.334 162 V HA 0.223 4.340 4.120 -0.006 0.000 0.267 162 V C 0.438 176.135 176.094 -0.661 0.000 1.040 162 V CA -0.308 61.643 62.300 -0.582 0.000 0.866 162 V CB 0.554 31.913 31.823 -0.773 0.000 1.019 162 V HN 0.861 nan 8.190 nan 0.000 0.468 163 R N 4.603 124.844 120.500 -0.432 0.000 2.308 163 R HA 0.345 4.681 4.340 -0.006 0.000 0.325 163 R C -1.041 175.112 176.300 -0.245 0.000 1.161 163 R CA -0.312 55.621 56.100 -0.279 0.000 1.022 163 R CB 0.240 30.470 30.300 -0.117 0.000 1.091 163 R HN 0.557 nan 8.270 nan 0.000 0.497 164 Y N 1.236 121.459 120.300 -0.128 0.000 2.309 164 Y HA 0.217 4.764 4.550 -0.005 0.000 0.327 164 Y C 1.109 176.977 175.900 -0.052 0.000 1.172 164 Y CA -0.084 57.961 58.100 -0.091 0.000 1.280 164 Y CB 0.851 39.247 38.460 -0.107 0.000 1.234 164 Y HN 0.604 nan 8.280 nan 0.000 0.512 165 A N 2.330 125.237 122.820 0.144 0.000 3.176 165 A HA 0.299 4.616 4.320 -0.006 0.000 0.182 165 A C -0.118 177.461 177.584 -0.009 0.000 2.036 165 A CA -0.566 51.497 52.037 0.044 0.000 0.938 165 A CB -0.080 18.933 19.000 0.022 0.000 1.909 165 A HN 0.729 nan 8.150 nan 0.000 0.760 166 N N -0.270 118.338 118.700 -0.154 0.000 2.444 166 N HA 0.454 5.190 4.740 -0.006 0.000 0.271 166 N C -1.185 174.301 175.510 -0.040 0.000 1.069 166 N CA -0.005 52.910 53.050 -0.225 0.000 0.965 166 N CB 1.400 39.427 38.487 -0.766 0.000 1.092 166 N HN 0.235 nan 8.380 nan 0.000 0.476 167 V N 2.320 122.277 119.914 0.072 0.000 2.513 167 V HA 0.578 4.694 4.120 -0.006 0.000 0.299 167 V C 0.162 176.443 176.094 0.312 0.000 1.035 167 V CA -0.817 61.586 62.300 0.171 0.000 0.889 167 V CB 1.706 33.562 31.823 0.056 0.000 0.988 167 V HN 0.454 nan 8.190 nan 0.000 0.440 168 V N 1.361 121.453 119.914 0.296 0.000 2.925 168 V HA 1.148 5.264 4.120 -0.006 0.000 0.311 168 V C -0.059 176.127 176.094 0.153 0.000 1.104 168 V CA 0.093 62.505 62.300 0.187 0.000 0.954 168 V CB 1.444 33.366 31.823 0.164 0.000 1.022 168 V HN 1.360 nan 8.190 nan 0.000 0.427 169 G N 2.131 110.967 108.800 0.060 0.000 2.323 169 G HA2 0.540 4.496 3.960 -0.006 0.000 0.291 169 G HA3 0.540 4.496 3.960 -0.006 0.000 0.291 169 G C -3.596 171.352 174.900 0.080 0.000 1.278 169 G CA -0.583 44.472 45.100 -0.074 0.000 0.860 169 G HN 0.708 nan 8.290 nan 0.000 0.504 170 P HA 0.321 nan 4.420 nan 0.000 0.268 170 P C 0.349 177.751 177.300 0.171 0.000 1.208 170 P CA 0.507 63.692 63.100 0.141 0.000 0.777 170 P CB 0.321 32.123 31.700 0.170 0.000 0.875 171 R N -2.506 117.958 120.500 -0.060 0.000 3.840 171 R HA -0.203 4.134 4.340 -0.006 0.000 0.464 171 R C 0.075 176.206 176.300 -0.282 0.000 0.986 171 R CA 0.273 56.138 56.100 -0.392 0.000 1.305 171 R CB -2.279 27.427 30.300 -0.989 0.000 1.950 171 R HN 0.275 nan 8.270 nan 0.000 0.526 172 L N 2.228 123.250 121.223 -0.335 0.000 2.462 172 L HA 0.093 4.429 4.340 -0.006 0.000 0.272 172 L C 0.801 177.347 176.870 -0.540 0.000 1.166 172 L CA 0.819 55.206 54.840 -0.755 0.000 0.880 172 L CB 0.608 42.064 42.059 -1.005 0.000 1.142 172 L HN 0.006 nan 8.230 nan 0.000 0.473 173 R N 3.748 123.807 120.500 -0.736 0.000 2.629 173 R HA 0.279 4.615 4.340 -0.006 0.000 0.386 173 R C -1.017 174.579 176.300 -1.173 0.000 1.071 173 R CA -0.300 55.266 56.100 -0.890 0.000 1.104 173 R CB -0.369 29.718 30.300 -0.355 0.000 1.370 173 R HN 0.950 nan 8.270 nan 0.000 0.574 174 H N -3.723 114.930 119.070 -0.695 0.000 3.003 174 H HA 0.658 5.209 4.556 -0.007 0.000 0.327 174 H C 0.094 175.326 175.328 -0.160 0.000 1.353 174 H CA -0.553 55.277 56.048 -0.364 0.000 1.142 174 H CB 1.116 30.731 29.762 -0.245 0.000 1.864 174 H HN 0.177 nan 8.280 nan 0.000 0.529 175 G N -0.745 108.102 108.800 0.078 0.000 2.479 175 G HA2 -0.049 3.907 3.960 -0.006 0.000 0.686 175 G HA3 -0.049 3.907 3.960 -0.006 0.000 0.686 175 G C 0.336 175.211 174.900 -0.042 0.000 1.295 175 G CA -0.134 44.974 45.100 0.013 0.000 0.922 175 G HN 1.298 nan 8.290 nan 0.000 0.582 176 V N 0.621 120.454 119.914 -0.135 0.000 2.407 176 V HA -0.070 4.046 4.120 -0.006 0.000 0.248 176 V C 2.695 178.465 176.094 -0.540 0.000 1.055 176 V CA 2.813 64.858 62.300 -0.426 0.000 1.049 176 V CB -0.823 30.743 31.823 -0.428 0.000 0.662 176 V HN 0.601 nan 8.190 nan 0.000 0.455 177 I N -0.886 119.534 120.570 -0.251 0.000 2.179 177 I HA -0.225 3.941 4.170 -0.006 0.000 0.242 177 I C 2.407 178.506 176.117 -0.030 0.000 1.088 177 I CA 2.345 63.569 61.300 -0.126 0.000 1.357 177 I CB -0.643 37.306 38.000 -0.086 0.000 1.051 177 I HN 0.489 nan 8.210 nan 0.000 0.409 178 Y N 2.259 122.480 120.300 -0.131 0.000 2.128 178 Y HA -0.329 4.217 4.550 -0.007 0.000 0.284 178 Y C 2.235 178.125 175.900 -0.016 0.000 1.154 178 Y CA 1.891 59.948 58.100 -0.072 0.000 1.149 178 Y CB -0.432 37.961 38.460 -0.112 0.000 0.976 178 Y HN 0.207 nan 8.280 nan 0.000 0.505 179 D N -0.240 120.109 120.400 -0.085 0.000 2.123 179 D HA -0.188 4.449 4.640 -0.006 0.000 0.196 179 D C 2.092 178.403 176.300 0.019 0.000 0.992 179 D CA 1.364 55.298 54.000 -0.110 0.000 0.833 179 D CB -0.537 40.225 40.800 -0.064 0.000 0.954 179 D HN 0.324 nan 8.370 nan 0.000 0.455 180 F N 0.945 120.857 119.950 -0.063 0.000 2.146 180 F HA -0.013 4.510 4.527 -0.007 0.000 0.298 180 F C 2.472 178.245 175.800 -0.045 0.000 1.096 180 F CA -0.002 57.970 58.000 -0.047 0.000 1.275 180 F CB -0.941 38.035 39.000 -0.041 0.000 1.008 180 F HN -0.040 nan 8.300 nan 0.000 0.480 181 I N -0.782 119.866 120.570 0.131 0.000 2.226 181 I HA -0.320 3.846 4.170 -0.006 0.000 0.245 181 I C 2.351 178.532 176.117 0.106 0.000 1.100 181 I CA 0.972 62.338 61.300 0.110 0.000 1.374 181 I CB -0.347 37.695 38.000 0.070 0.000 1.057 181 I HN 0.025 nan 8.210 nan 0.000 0.413 182 M N 0.334 119.872 119.600 -0.103 0.000 2.229 182 M HA -0.155 4.321 4.480 -0.006 0.000 0.264 182 M C 2.132 178.418 176.300 -0.024 0.000 1.063 182 M CA 1.630 56.847 55.300 -0.138 0.000 1.114 182 M CB -1.035 31.347 32.600 -0.362 0.000 1.387 182 M HN 0.181 nan 8.290 nan 0.000 0.420 183 K N 0.201 120.619 120.400 0.030 0.000 2.031 183 K HA -0.011 4.305 4.320 -0.006 0.000 0.205 183 K C 2.053 178.697 176.600 0.073 0.000 1.049 183 K CA 0.943 57.263 56.287 0.056 0.000 0.939 183 K CB -0.195 32.362 32.500 0.095 0.000 0.717 183 K HN 0.266 nan 8.250 nan 0.000 0.438 184 L N 0.666 121.966 121.223 0.128 0.000 2.201 184 L HA -0.114 4.223 4.340 -0.006 0.000 0.212 184 L C 2.616 179.650 176.870 0.273 0.000 1.105 184 L CA 0.856 55.812 54.840 0.192 0.000 0.775 184 L CB -0.287 41.892 42.059 0.201 0.000 0.913 184 L HN 0.182 nan 8.230 nan 0.000 0.440 185 R N 0.422 121.050 120.500 0.214 0.000 2.148 185 R HA -0.160 4.176 4.340 -0.006 0.000 0.227 185 R C 2.380 178.605 176.300 -0.126 0.000 1.103 185 R CA 1.098 57.118 56.100 -0.133 0.000 0.983 185 R CB -0.006 30.192 30.300 -0.170 0.000 0.874 185 R HN 0.207 nan 8.270 nan 0.000 0.451 186 R N -0.308 120.171 120.500 -0.036 0.000 2.093 186 R HA 0.001 4.337 4.340 -0.006 0.000 0.224 186 R C -0.213 176.076 176.300 -0.018 0.000 1.101 186 R CA 1.103 57.182 56.100 -0.036 0.000 0.979 186 R CB 0.285 30.576 30.300 -0.015 0.000 0.877 186 R HN 0.048 nan 8.270 nan 0.000 0.441 187 N N -0.651 118.057 118.700 0.013 0.000 2.747 187 N HA 0.098 4.835 4.740 -0.006 0.000 0.262 187 N C -2.490 173.053 175.510 0.055 0.000 1.261 187 N CA -1.465 51.598 53.050 0.021 0.000 0.809 187 N CB 1.954 40.447 38.487 0.011 0.000 1.450 187 N HN -0.092 nan 8.380 nan 0.000 0.560 188 P HA -0.021 nan 4.420 nan 0.000 0.231 188 P C 0.050 177.386 177.300 0.060 0.000 1.158 188 P CA 0.912 64.093 63.100 0.135 0.000 0.763 188 P CB 0.469 32.294 31.700 0.208 0.000 0.805 189 N N -0.884 117.837 118.700 0.034 0.000 2.409 189 N HA 0.042 4.778 4.740 -0.006 0.000 0.174 189 N C 0.234 175.740 175.510 -0.006 0.000 1.037 189 N CA 0.330 53.386 53.050 0.011 0.000 0.898 189 N CB 0.212 38.705 38.487 0.009 0.000 1.010 189 N HN -0.013 nan 8.380 nan 0.000 0.445 190 V N 0.919 120.830 119.914 -0.006 0.000 2.914 190 V HA 0.528 4.644 4.120 -0.006 0.000 0.314 190 V C -1.261 174.812 176.094 -0.034 0.000 1.084 190 V CA -0.981 61.306 62.300 -0.021 0.000 0.963 190 V CB 2.449 34.264 31.823 -0.013 0.000 1.025 190 V HN -0.052 nan 8.190 nan 0.000 0.432 191 L N 2.908 124.092 121.223 -0.065 0.000 2.555 191 L HA 0.570 4.906 4.340 -0.006 0.000 0.264 191 L C -0.184 176.623 176.870 -0.105 0.000 0.972 191 L CA 0.157 54.932 54.840 -0.108 0.000 0.876 191 L CB 1.559 43.490 42.059 -0.212 0.000 1.216 191 L HN 0.764 nan 8.230 nan 0.000 0.415 200 R N 1.628 122.246 120.500 0.197 0.000 2.483 200 R HA 0.698 5.034 4.340 -0.006 0.000 0.303 200 R C -1.205 175.208 176.300 0.188 0.000 0.987 200 R CA -0.370 55.867 56.100 0.230 0.000 0.881 200 R CB 0.845 31.308 30.300 0.273 0.000 1.177 200 R HN 0.544 nan 8.270 nan 0.000 0.451 201 K N 1.377 121.879 120.400 0.171 0.000 2.480 201 K HA 0.313 4.630 4.320 -0.006 0.000 0.258 201 K C -1.091 175.544 176.600 0.059 0.000 0.990 201 K CA -0.909 55.417 56.287 0.065 0.000 0.857 201 K CB 2.286 34.748 32.500 -0.064 0.000 1.384 201 K HN 0.368 nan 8.250 nan 0.000 0.446 202 S N 0.939 116.612 115.700 -0.046 0.000 2.537 202 S HA 0.390 4.856 4.470 -0.006 0.000 0.275 202 S C -1.323 173.176 174.600 -0.167 0.000 1.272 202 S CA -0.372 57.833 58.200 0.007 0.000 1.050 202 S CB 0.144 63.367 63.200 0.037 0.000 0.961 202 S HN 0.395 nan 8.310 nan 0.000 0.496 203 Y N 3.266 123.625 120.300 0.099 0.000 2.376 203 Y HA 0.641 5.187 4.550 -0.007 0.000 0.340 203 Y C -0.370 175.615 175.900 0.141 0.000 0.965 203 Y CA -0.880 57.284 58.100 0.107 0.000 1.078 203 Y CB 1.747 40.260 38.460 0.089 0.000 1.193 203 Y HN 0.558 nan 8.280 nan 0.000 0.452 204 L N 3.949 125.337 121.223 0.274 0.000 2.381 204 L HA 0.459 4.795 4.340 -0.006 0.000 0.274 204 L C -1.241 175.800 176.870 0.285 0.000 0.988 204 L CA -0.882 54.124 54.840 0.277 0.000 0.824 204 L CB 0.795 43.005 42.059 0.251 0.000 1.263 204 L HN 0.557 nan 8.230 nan 0.000 0.410 205 Y N 3.557 123.948 120.300 0.152 0.000 2.597 205 Y HA 0.007 4.553 4.550 -0.007 0.000 0.336 205 Y C 1.260 177.195 175.900 0.059 0.000 1.216 205 Y CA 0.944 59.105 58.100 0.101 0.000 1.463 205 Y CB 1.228 39.729 38.460 0.068 0.000 1.303 205 Y HN 0.543 nan 8.280 nan 0.000 0.576 206 V N 6.957 126.575 119.914 -0.493 0.000 2.453 206 V HA -0.297 3.819 4.120 -0.006 0.000 0.252 206 V C 2.396 178.262 176.094 -0.381 0.000 1.068 206 V CA 2.634 64.626 62.300 -0.513 0.000 1.070 206 V CB -0.494 30.800 31.823 -0.881 0.000 0.664 206 V HN 0.939 nan 8.190 nan 0.000 0.461 207 R N -0.411 119.900 120.500 -0.315 0.000 2.073 207 R HA -0.173 4.163 4.340 -0.006 0.000 0.234 207 R C 2.013 178.381 176.300 0.114 0.000 1.134 207 R CA 2.264 58.347 56.100 -0.029 0.000 0.952 207 R CB -0.389 30.033 30.300 0.205 0.000 0.850 207 R HN 0.552 nan 8.270 nan 0.000 0.433 208 D N 0.214 120.754 120.400 0.234 0.000 2.144 208 D HA -0.099 4.537 4.640 -0.006 0.000 0.200 208 D C 1.720 178.203 176.300 0.304 0.000 0.978 208 D CA 1.426 55.664 54.000 0.396 0.000 0.833 208 D CB -0.259 40.839 40.800 0.496 0.000 0.961 208 D HN 0.392 nan 8.370 nan 0.000 0.470 209 A N 0.546 123.449 122.820 0.139 0.000 1.902 209 A HA -0.138 4.178 4.320 -0.006 0.000 0.217 209 A C 2.501 180.105 177.584 0.033 0.000 1.181 209 A CA 1.258 53.329 52.037 0.058 0.000 0.623 209 A CB -0.744 18.252 19.000 -0.006 0.000 0.818 209 A HN 0.146 nan 8.150 nan 0.000 0.443 210 V N 0.005 119.910 119.914 -0.014 0.000 2.358 210 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 210 V C 2.611 178.727 176.094 0.037 0.000 1.047 210 V CA 2.395 64.682 62.300 -0.021 0.000 1.035 210 V CB -0.713 31.061 31.823 -0.081 0.000 0.658 210 V HN 0.708 nan 8.190 nan 0.000 0.452 211 E N 0.946 121.200 120.200 0.091 0.000 2.051 211 E HA -0.191 4.155 4.350 -0.006 0.000 0.192 211 E C 2.135 178.777 176.600 0.070 0.000 0.991 211 E CA 1.793 58.286 56.400 0.154 0.000 0.799 211 E CB -0.550 29.322 29.700 0.288 0.000 0.748 211 E HN 0.496 nan 8.360 nan 0.000 0.449 212 A N -0.424 122.283 122.820 -0.188 0.000 1.902 212 A HA -0.187 4.129 4.320 -0.006 0.000 0.217 212 A C 2.463 179.902 177.584 -0.240 0.000 1.181 212 A CA 2.214 53.859 52.037 -0.653 0.000 0.623 212 A CB -1.119 17.037 19.000 -1.407 0.000 0.818 212 A HN 0.387 nan 8.150 nan 0.000 0.443 213 T N 0.534 115.044 114.554 -0.073 0.000 2.708 213 T HA -0.085 4.261 4.350 -0.006 0.000 0.266 213 T C 1.808 176.630 174.700 0.204 0.000 1.037 213 T CA 1.501 63.649 62.100 0.080 0.000 1.146 213 T CB -0.374 68.631 68.868 0.229 0.000 0.865 213 T HN 0.366 nan 8.240 nan 0.000 0.435 214 L N 0.622 121.974 121.223 0.215 0.000 2.141 214 L HA -0.011 4.326 4.340 -0.006 0.000 0.209 214 L C 3.042 180.104 176.870 0.320 0.000 1.094 214 L CA 1.001 56.060 54.840 0.364 0.000 0.763 214 L CB -0.680 41.547 42.059 0.280 0.000 0.908 214 L HN 0.252 nan 8.230 nan 0.000 0.437 215 A N 0.176 123.110 122.820 0.191 0.000 1.898 215 A HA -0.115 4.201 4.320 -0.006 0.000 0.216 215 A C 2.535 180.202 177.584 0.138 0.000 1.181 215 A CA 1.597 53.726 52.037 0.153 0.000 0.620 215 A CB -0.546 18.546 19.000 0.154 0.000 0.819 215 A HN 0.380 nan 8.150 nan 0.000 0.442 216 A N -1.417 121.475 122.820 0.121 0.000 1.898 216 A HA -0.120 4.197 4.320 -0.006 0.000 0.216 216 A C 1.959 179.674 177.584 0.219 0.000 1.181 216 A CA 1.582 53.685 52.037 0.109 0.000 0.620 216 A CB -0.866 18.142 19.000 0.013 0.000 0.819 216 A HN 0.879 nan 8.150 nan 0.000 0.442 217 W N 1.182 122.530 121.300 0.080 0.000 2.358 217 W HA -0.185 4.472 4.660 -0.006 0.000 0.303 217 W C 2.099 178.721 176.519 0.172 0.000 1.208 217 W CA 1.973 59.393 57.345 0.125 0.000 1.274 217 W CB -0.348 29.205 29.460 0.155 0.000 1.138 217 W HN 0.308 nan 8.180 nan 0.000 0.515 218 K N 0.455 120.813 120.400 -0.070 0.000 2.026 218 K HA -0.219 4.098 4.320 -0.006 0.000 0.208 218 K C 2.166 178.699 176.600 -0.112 0.000 1.048 218 K CA 1.698 57.824 56.287 -0.268 0.000 0.929 218 K CB -0.272 32.155 32.500 -0.121 0.000 0.713 218 K HN -0.117 nan 8.250 nan 0.000 0.439 219 K N 0.174 120.584 120.400 0.016 0.000 2.097 219 K HA -0.154 4.162 4.320 -0.006 0.000 0.206 219 K C 1.987 178.626 176.600 0.065 0.000 1.049 219 K CA 1.107 57.417 56.287 0.039 0.000 0.933 219 K CB -0.469 32.075 32.500 0.074 0.000 0.717 219 K HN 0.214 nan 8.250 nan 0.000 0.442 220 F N 2.817 122.753 119.950 -0.024 0.000 2.171 220 F HA -0.135 4.389 4.527 -0.006 0.000 0.300 220 F C 1.899 177.686 175.800 -0.022 0.000 1.090 220 F CA 1.371 59.368 58.000 -0.004 0.000 1.293 220 F CB 0.114 39.145 39.000 0.051 0.000 1.013 220 F HN 0.002 nan 8.300 nan 0.000 0.486 221 E N 0.396 120.548 120.200 -0.080 0.000 2.347 221 E HA -0.150 4.196 4.350 -0.006 0.000 0.196 221 E C 1.501 177.991 176.600 -0.183 0.000 1.008 221 E CA 0.936 57.229 56.400 -0.178 0.000 0.852 221 E CB -0.311 29.244 29.700 -0.243 0.000 0.783 221 E HN 0.656 nan 8.360 nan 0.000 0.505 222 E N -0.340 119.769 120.200 -0.151 0.000 2.474 222 E HA 0.147 4.493 4.350 -0.006 0.000 0.195 222 E C 0.560 177.087 176.600 -0.121 0.000 1.039 222 E CA -0.098 56.234 56.400 -0.113 0.000 0.881 222 E CB 0.394 30.049 29.700 -0.075 0.000 0.970 222 E HN 0.144 nan 8.360 nan 0.000 0.486 223 M N 0.302 119.785 119.600 -0.195 0.000 2.753 223 M HA 0.136 4.613 4.480 -0.006 0.000 0.299 223 M C 0.037 176.194 176.300 -0.239 0.000 1.219 223 M CA -0.271 54.912 55.300 -0.194 0.000 0.900 223 M CB 1.119 33.595 32.600 -0.207 0.000 1.628 223 M HN -0.097 nan 8.290 nan 0.000 0.502 224 D N -0.926 119.372 120.400 -0.171 0.000 2.500 224 D HA 0.257 4.893 4.640 -0.006 0.000 0.217 224 D C 0.050 176.284 176.300 -0.109 0.000 1.159 224 D CA -0.296 53.622 54.000 -0.137 0.000 0.828 224 D CB 0.106 40.862 40.800 -0.073 0.000 1.039 224 D HN 0.502 nan 8.370 nan 0.000 0.512 225 A N 1.485 124.243 122.820 -0.103 0.000 2.488 225 A HA 0.345 4.662 4.320 -0.006 0.000 0.249 225 A C -1.338 176.275 177.584 0.047 0.000 1.083 225 A CA -0.820 51.221 52.037 0.008 0.000 0.768 225 A CB 0.526 19.571 19.000 0.076 0.000 1.017 225 A HN 0.004 nan 8.150 nan 0.000 0.496 226 P HA -0.055 nan 4.420 nan 0.000 0.216 226 P C 0.033 177.599 177.300 0.442 0.000 1.153 226 P CA 1.147 64.378 63.100 0.218 0.000 0.848 226 P CB 0.145 31.950 31.700 0.175 0.000 0.787 227 F N -0.739 119.365 119.950 0.257 0.000 2.576 227 F HA 0.659 5.182 4.527 -0.007 0.000 0.313 227 F C -1.562 174.381 175.800 0.238 0.000 1.078 227 F CA -1.419 56.729 58.000 0.247 0.000 0.921 227 F CB 1.586 40.668 39.000 0.137 0.000 1.232 227 F HN -0.346 nan 8.300 nan 0.000 0.459 228 L N 4.710 125.400 121.223 -0.889 0.000 2.543 228 L HA 0.825 5.162 4.340 -0.006 0.000 0.265 228 L C -1.731 174.557 176.870 -0.970 0.000 0.945 228 L CA -0.414 54.039 54.840 -0.645 0.000 0.869 228 L CB 1.681 43.651 42.059 -0.148 0.000 1.294 228 L HN 0.784 nan 8.230 nan 0.000 0.405 229 A N 5.878 128.355 122.820 -0.571 0.000 2.288 229 A HA 0.840 5.156 4.320 -0.006 0.000 0.320 229 A C -1.377 176.102 177.584 -0.176 0.000 1.217 229 A CA -0.440 51.402 52.037 -0.324 0.000 0.840 229 A CB 0.786 19.772 19.000 -0.024 0.000 1.179 229 A HN 0.730 nan 8.150 nan 0.000 0.504 230 L N 2.848 123.958 121.223 -0.190 0.000 2.436 230 L HA 0.343 4.679 4.340 -0.006 0.000 0.268 230 L C -0.805 175.979 176.870 -0.144 0.000 0.974 230 L CA -0.984 53.773 54.840 -0.138 0.000 0.826 230 L CB 2.196 44.157 42.059 -0.162 0.000 1.291 230 L HN 0.701 nan 8.230 nan 0.000 0.406 231 N N 2.065 120.725 118.700 -0.066 0.000 2.530 231 N HA 0.329 5.065 4.740 -0.006 0.000 0.273 231 N C -0.830 174.605 175.510 -0.125 0.000 1.173 231 N CA -0.118 52.902 53.050 -0.050 0.000 0.967 231 N CB 2.067 40.575 38.487 0.036 0.000 1.109 231 N HN 0.165 nan 8.380 nan 0.000 0.453 232 V N 0.774 120.594 119.914 -0.157 0.000 2.488 232 V HA 0.781 4.897 4.120 -0.006 0.000 0.293 232 V C 0.439 176.525 176.094 -0.015 0.000 1.027 232 V CA -0.562 61.626 62.300 -0.187 0.000 0.862 232 V CB 1.208 32.838 31.823 -0.322 0.000 1.008 232 V HN 0.876 nan 8.190 nan 0.000 0.428 233 G N 3.429 112.253 108.800 0.040 0.000 2.488 233 G HA2 0.330 4.286 3.960 -0.006 0.000 0.301 233 G HA3 0.330 4.286 3.960 -0.006 0.000 0.301 233 G C -1.451 173.596 174.900 0.245 0.000 1.339 233 G CA -0.611 44.570 45.100 0.136 0.000 0.803 233 G HN 0.433 nan 8.290 nan 0.000 0.482 234 N N -1.045 117.788 118.700 0.221 0.000 2.379 234 N HA 0.290 5.026 4.740 -0.006 0.000 0.260 234 N C 1.774 177.388 175.510 0.173 0.000 1.254 234 N CA 0.292 53.483 53.050 0.235 0.000 0.958 234 N CB 1.740 40.345 38.487 0.195 0.000 1.208 234 N HN 0.722 nan 8.380 nan 0.000 0.532 235 V N -2.310 117.686 119.914 0.136 0.000 3.354 235 V HA 0.141 4.257 4.120 -0.006 0.000 0.258 235 V C 0.483 176.622 176.094 0.074 0.000 1.159 235 V CA 0.584 62.941 62.300 0.095 0.000 1.125 235 V CB -0.486 31.376 31.823 0.065 0.000 0.774 235 V HN 0.677 nan 8.190 nan 0.000 0.464 236 D N 0.636 121.086 120.400 0.083 0.000 2.666 236 D HA 0.817 5.453 4.640 -0.006 0.000 0.252 236 D C -0.197 176.163 176.300 0.101 0.000 1.143 236 D CA -0.268 53.778 54.000 0.077 0.000 1.096 236 D CB 1.685 42.526 40.800 0.067 0.000 1.260 236 D HN 0.508 nan 8.370 nan 0.000 0.633 237 A N -1.279 121.604 122.820 0.106 0.000 2.610 237 A HA 0.679 4.995 4.320 -0.006 0.000 0.291 237 A C -1.226 176.446 177.584 0.147 0.000 1.086 237 A CA -0.340 51.783 52.037 0.143 0.000 0.677 237 A CB 1.342 20.415 19.000 0.121 0.000 1.278 237 A HN 1.135 nan 8.150 nan 0.000 0.414 238 V N -1.731 118.302 119.914 0.199 0.000 3.007 238 V HA 0.794 4.910 4.120 -0.006 0.000 0.311 238 V C -0.422 175.774 176.094 0.169 0.000 1.120 238 V CA -1.133 61.258 62.300 0.152 0.000 0.980 238 V CB 1.665 33.554 31.823 0.110 0.000 1.033 238 V HN 0.986 nan 8.190 nan 0.000 0.429 239 R N 1.253 121.828 120.500 0.125 0.000 2.528 239 R HA 0.563 4.899 4.340 -0.006 0.000 0.271 239 R C 1.072 177.449 176.300 0.127 0.000 1.056 239 R CA -0.388 55.791 56.100 0.132 0.000 1.117 239 R CB 1.788 32.153 30.300 0.108 0.000 1.085 239 R HN 0.667 nan 8.270 nan 0.000 0.530 240 V N 2.241 122.240 119.914 0.143 0.000 2.282 240 V HA -0.310 3.806 4.120 -0.006 0.000 0.249 240 V C 2.255 178.458 176.094 0.182 0.000 1.057 240 V CA 1.860 64.266 62.300 0.178 0.000 1.032 240 V CB -0.635 31.295 31.823 0.179 0.000 0.645 240 V HN 0.669 nan 8.190 nan 0.000 0.447 241 L N -0.188 121.101 121.223 0.110 0.000 2.191 241 L HA -0.186 4.150 4.340 -0.006 0.000 0.212 241 L C 2.380 179.268 176.870 0.031 0.000 1.103 241 L CA 1.421 56.291 54.840 0.050 0.000 0.769 241 L CB -0.725 41.352 42.059 0.031 0.000 0.908 241 L HN 0.416 nan 8.230 nan 0.000 0.438 242 D N 0.266 120.695 120.400 0.048 0.000 2.117 242 D HA -0.132 4.504 4.640 -0.006 0.000 0.198 242 D C 2.301 178.613 176.300 0.020 0.000 0.982 242 D CA 1.249 55.264 54.000 0.025 0.000 0.828 242 D CB 0.029 40.848 40.800 0.032 0.000 0.967 242 D HN 0.341 nan 8.370 nan 0.000 0.464 243 I N 1.596 122.199 120.570 0.054 0.000 2.179 243 I HA -0.262 3.904 4.170 -0.006 0.000 0.242 243 I C 2.633 178.824 176.117 0.124 0.000 1.088 243 I CA 1.014 62.353 61.300 0.065 0.000 1.357 243 I CB -0.300 37.745 38.000 0.076 0.000 1.051 243 I HN -0.092 nan 8.210 nan 0.000 0.409 244 A N 0.290 123.176 122.820 0.111 0.000 1.908 244 A HA -0.322 3.994 4.320 -0.006 0.000 0.218 244 A C 2.242 179.735 177.584 -0.152 0.000 1.181 244 A CA 2.258 54.160 52.037 -0.225 0.000 0.627 244 A CB -0.691 18.037 19.000 -0.454 0.000 0.818 244 A HN 0.460 nan 8.150 nan 0.000 0.445 245 Q N 0.155 119.904 119.800 -0.085 0.000 2.050 245 Q HA -0.106 4.230 4.340 -0.006 0.000 0.202 245 Q C 1.773 177.733 176.000 -0.066 0.000 0.980 245 Q CA 2.047 57.805 55.803 -0.075 0.000 0.840 245 Q CB -0.487 28.223 28.738 -0.048 0.000 0.898 245 Q HN 0.681 nan 8.270 nan 0.000 0.424 246 I N -0.493 120.049 120.570 -0.046 0.000 2.163 246 I HA -0.290 3.876 4.170 -0.006 0.000 0.243 246 I C 2.137 178.218 176.117 -0.061 0.000 1.085 246 I CA 1.122 62.392 61.300 -0.049 0.000 1.347 246 I CB -0.471 37.504 38.000 -0.042 0.000 1.044 246 I HN 0.084 nan 8.210 nan 0.000 0.408 247 V N 1.161 121.049 119.914 -0.043 0.000 2.287 247 V HA -0.338 3.778 4.120 -0.006 0.000 0.248 247 V C 2.755 178.778 176.094 -0.118 0.000 1.053 247 V CA 2.107 64.374 62.300 -0.054 0.000 1.027 247 V CB -1.147 30.694 31.823 0.030 0.000 0.646 247 V HN 0.524 nan 8.190 nan 0.000 0.447 248 A N -0.424 122.322 122.820 -0.123 0.000 1.883 248 A HA -0.307 4.010 4.320 -0.006 0.000 0.217 248 A C 2.299 179.799 177.584 -0.140 0.000 1.186 248 A CA 2.156 54.108 52.037 -0.142 0.000 0.624 248 A CB -0.606 18.319 19.000 -0.125 0.000 0.822 248 A HN 0.628 nan 8.150 nan 0.000 0.444 249 E N -0.330 119.804 120.200 -0.111 0.000 2.085 249 E HA -0.151 4.195 4.350 -0.006 0.000 0.194 249 E C 1.890 178.420 176.600 -0.118 0.000 0.994 249 E CA 1.488 57.829 56.400 -0.099 0.000 0.801 249 E CB -0.155 29.500 29.700 -0.075 0.000 0.743 249 E HN 0.325 nan 8.360 nan 0.000 0.453 250 V N 1.162 120.999 119.914 -0.129 0.000 2.343 250 V HA -0.256 3.861 4.120 -0.006 0.000 0.247 250 V C 2.261 178.225 176.094 -0.217 0.000 1.051 250 V CA 1.538 63.751 62.300 -0.145 0.000 1.036 250 V CB -0.363 31.381 31.823 -0.131 0.000 0.654 250 V HN 0.361 nan 8.190 nan 0.000 0.451 251 L N 0.464 121.503 121.223 -0.306 0.000 2.610 251 L HA 0.236 4.572 4.340 -0.006 0.000 0.232 251 L C 1.607 178.276 176.870 -0.335 0.000 1.149 251 L CA 0.719 55.258 54.840 -0.500 0.000 0.872 251 L CB -0.863 40.745 42.059 -0.751 0.000 0.992 251 L HN 0.561 nan 8.230 nan 0.000 0.447 252 G N 1.055 109.733 108.800 -0.203 0.000 2.273 252 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.280 252 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.280 252 G C -0.092 174.747 174.900 -0.102 0.000 1.047 252 G CA 0.187 45.212 45.100 -0.126 0.000 0.869 252 G HN 0.282 nan 8.290 nan 0.000 0.502 253 L N -1.306 119.847 121.223 -0.117 0.000 2.303 253 L HA 0.819 5.156 4.340 -0.006 0.000 0.266 253 L C 0.644 177.473 176.870 -0.067 0.000 1.011 253 L CA -1.332 53.462 54.840 -0.077 0.000 0.818 253 L CB 1.801 43.811 42.059 -0.083 0.000 1.326 253 L HN -0.058 nan 8.230 nan 0.000 0.435 254 R N 1.690 122.163 120.500 -0.046 0.000 2.653 254 R HA 0.309 4.645 4.340 -0.006 0.000 0.269 254 R C -2.518 173.757 176.300 -0.041 0.000 1.603 254 R CA -1.232 54.841 56.100 -0.046 0.000 1.671 254 R CB 0.619 30.898 30.300 -0.035 0.000 1.300 254 R HN 0.432 nan 8.270 nan 0.000 0.668 255 P HA 0.219 nan 4.420 nan 0.000 0.276 255 P C -0.545 176.721 177.300 -0.057 0.000 1.261 255 P CA -0.392 62.679 63.100 -0.048 0.000 0.800 255 P CB 1.404 33.070 31.700 -0.058 0.000 1.066 256 E N 0.574 120.745 120.200 -0.048 0.000 2.167 256 E HA 0.249 4.595 4.350 -0.006 0.000 0.284 256 E C -0.144 176.419 176.600 -0.063 0.000 1.016 256 E CA -0.678 55.694 56.400 -0.047 0.000 0.817 256 E CB 0.631 30.312 29.700 -0.031 0.000 1.080 256 E HN 0.290 nan 8.360 nan 0.000 0.397 257 I N 3.383 123.910 120.570 -0.071 0.000 2.452 257 I HA 0.132 4.298 4.170 -0.006 0.000 0.287 257 I C 0.432 176.518 176.117 -0.053 0.000 1.079 257 I CA 0.236 61.485 61.300 -0.086 0.000 1.387 257 I CB 0.323 38.270 38.000 -0.089 0.000 1.404 257 I HN 0.429 nan 8.210 nan 0.000 0.522 258 R N 6.722 127.193 120.500 -0.048 0.000 2.412 258 R HA 0.395 4.732 4.340 -0.006 0.000 0.304 258 R C -1.040 175.255 176.300 -0.009 0.000 1.066 258 R CA -0.656 55.430 56.100 -0.022 0.000 0.923 258 R CB 1.029 31.319 30.300 -0.017 0.000 1.156 258 R HN 0.644 nan 8.270 nan 0.000 0.513 259 L N 5.857 127.080 121.223 -0.001 0.000 2.456 259 L HA 0.192 4.528 4.340 -0.006 0.000 0.277 259 L C -0.460 176.421 176.870 0.018 0.000 1.124 259 L CA -0.201 54.647 54.840 0.014 0.000 0.880 259 L CB 0.710 42.779 42.059 0.016 0.000 1.192 259 L HN 0.428 nan 8.230 nan 0.000 0.463 272 D N 1.331 121.713 120.400 -0.030 0.000 2.280 272 D HA 0.445 5.081 4.640 -0.006 0.000 0.243 272 D C 0.746 177.014 176.300 -0.052 0.000 1.129 272 D CA -0.201 53.772 54.000 -0.046 0.000 0.848 272 D CB 1.595 42.365 40.800 -0.049 0.000 1.107 272 D HN -0.013 nan 8.370 nan 0.000 0.471 273 V N 5.296 125.182 119.914 -0.046 0.000 2.585 273 V HA 0.012 4.128 4.120 -0.006 0.000 0.296 273 V C 1.657 177.685 176.094 -0.109 0.000 1.035 273 V CA 0.174 62.447 62.300 -0.045 0.000 1.084 273 V CB 1.143 32.964 31.823 -0.002 0.000 0.953 273 V HN 0.662 nan 8.190 nan 0.000 0.483 274 K N 3.717 123.994 120.400 -0.205 0.000 2.067 274 K HA 0.044 4.360 4.320 -0.006 0.000 0.203 274 K C -0.290 175.974 176.600 -0.559 0.000 1.048 274 K CA 0.954 56.956 56.287 -0.476 0.000 0.954 274 K CB 0.160 32.215 32.500 -0.742 0.000 0.737 274 K HN 0.632 nan 8.250 nan 0.000 0.444 275 Y N 0.139 120.456 120.300 0.027 0.000 2.376 275 Y HA 0.496 5.042 4.550 -0.006 0.000 0.340 275 Y C -0.180 175.731 175.900 0.019 0.000 0.965 275 Y CA -1.092 57.023 58.100 0.025 0.000 1.078 275 Y CB 1.833 40.306 38.460 0.022 0.000 1.193 275 Y HN -0.059 nan 8.280 nan 0.000 0.452 276 M N 2.837 122.531 119.600 0.157 0.000 2.322 276 M HA 0.565 5.042 4.480 -0.006 0.000 0.285 276 M C -1.930 174.407 176.300 0.061 0.000 1.119 276 M CA -0.068 55.285 55.300 0.087 0.000 0.953 276 M CB 2.221 34.851 32.600 0.049 0.000 1.701 276 M HN 0.719 nan 8.290 nan 0.000 0.479 277 T N 5.504 120.083 114.554 0.041 0.000 3.933 277 T HA 0.450 4.796 4.350 -0.006 0.000 0.357 277 T C -0.975 173.727 174.700 0.004 0.000 1.077 277 T CA -0.561 61.557 62.100 0.031 0.000 1.082 277 T CB 1.286 70.176 68.868 0.037 0.000 1.158 277 T HN 0.622 nan 8.240 nan 0.000 0.472 278 L N 2.276 123.511 121.223 0.019 0.000 2.334 278 L HA 0.785 5.122 4.340 -0.006 0.000 0.277 278 L C 0.801 177.676 176.870 0.009 0.000 1.075 278 L CA -1.104 53.734 54.840 -0.002 0.000 0.804 278 L CB 1.041 43.132 42.059 0.052 0.000 1.174 278 L HN 0.721 nan 8.230 nan 0.000 0.438 279 A N 2.255 125.062 122.820 -0.021 0.000 2.362 279 A HA 0.436 4.752 4.320 -0.006 0.000 0.276 279 A C 0.529 178.134 177.584 0.036 0.000 1.153 279 A CA -0.426 51.614 52.037 0.006 0.000 0.813 279 A CB 0.572 19.561 19.000 -0.019 0.000 1.081 279 A HN 0.683 nan 8.150 nan 0.000 0.507 280 V N 0.996 120.956 119.914 0.076 0.000 3.121 280 V HA 0.125 4.241 4.120 -0.006 0.000 0.344 280 V C 1.130 177.295 176.094 0.118 0.000 1.390 280 V CA 0.744 63.110 62.300 0.109 0.000 1.177 280 V CB -1.043 30.904 31.823 0.206 0.000 1.163 280 V HN 0.709 nan 8.190 nan 0.000 0.484 281 T N 0.469 115.070 114.554 0.078 0.000 2.746 281 T HA -0.147 4.199 4.350 -0.006 0.000 0.267 281 T C 1.798 176.539 174.700 0.069 0.000 1.039 281 T CA 2.153 64.294 62.100 0.070 0.000 1.142 281 T CB -0.163 68.731 68.868 0.043 0.000 0.866 281 T HN 0.563 nan 8.240 nan 0.000 0.444 282 K N 0.382 120.814 120.400 0.054 0.000 2.026 282 K HA -0.036 4.281 4.320 -0.006 0.000 0.208 282 K C 2.249 178.885 176.600 0.059 0.000 1.048 282 K CA 0.976 57.290 56.287 0.046 0.000 0.929 282 K CB -0.424 32.093 32.500 0.028 0.000 0.713 282 K HN 0.157 nan 8.250 nan 0.000 0.439 283 L N 1.344 122.605 121.223 0.063 0.000 1.994 283 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 283 L C 2.128 179.098 176.870 0.167 0.000 1.071 283 L CA 1.735 56.618 54.840 0.073 0.000 0.745 283 L CB -0.346 41.724 42.059 0.019 0.000 0.892 283 L HN 0.181 nan 8.230 nan 0.000 0.431 284 M N -0.766 118.967 119.600 0.222 0.000 2.159 284 M HA -0.224 4.252 4.480 -0.006 0.000 0.263 284 M C 2.346 178.730 176.300 0.141 0.000 1.063 284 M CA 1.947 57.386 55.300 0.230 0.000 1.110 284 M CB -0.483 32.228 32.600 0.185 0.000 1.374 284 M HN 0.259 nan 8.290 nan 0.000 0.411 285 K N 0.708 121.170 120.400 0.103 0.000 2.103 285 K HA -0.148 4.168 4.320 -0.006 0.000 0.204 285 K C 1.899 178.542 176.600 0.072 0.000 1.052 285 K CA 0.954 57.285 56.287 0.073 0.000 0.945 285 K CB 0.008 32.542 32.500 0.056 0.000 0.722 285 K HN 0.172 nan 8.250 nan 0.000 0.443 286 L N 0.697 121.967 121.223 0.079 0.000 2.131 286 L HA -0.047 4.289 4.340 -0.006 0.000 0.206 286 L C 1.935 178.856 176.870 0.084 0.000 1.087 286 L CA 2.119 57.003 54.840 0.072 0.000 0.767 286 L CB -0.111 41.987 42.059 0.066 0.000 0.917 286 L HN 0.373 nan 8.230 nan 0.000 0.441 287 T N -5.797 108.827 114.554 0.116 0.000 2.975 287 T HA 0.368 4.714 4.350 -0.006 0.000 0.257 287 T C 1.421 176.215 174.700 0.157 0.000 1.003 287 T CA 0.330 62.512 62.100 0.137 0.000 0.932 287 T CB 0.360 69.329 68.868 0.167 0.000 1.087 287 T HN 0.474 nan 8.240 nan 0.000 0.512 288 G N 1.029 109.922 108.800 0.155 0.000 2.184 288 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.264 288 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.264 288 G C -0.019 174.974 174.900 0.155 0.000 0.975 288 G CA 0.017 45.191 45.100 0.123 0.000 0.642 288 G HN 0.793 nan 8.290 nan 0.000 0.536 289 W N 1.815 123.140 121.300 0.041 0.000 2.148 289 W HA 0.619 5.275 4.660 -0.007 0.000 0.347 289 W C 0.347 176.891 176.519 0.042 0.000 1.288 289 W CA -0.004 57.370 57.345 0.047 0.000 1.252 289 W CB 0.493 29.987 29.460 0.057 0.000 1.156 289 W HN 0.159 nan 8.180 nan 0.000 0.580 290 R N 5.457 125.261 120.500 -1.160 0.000 2.584 290 R HA 0.307 4.643 4.340 -0.006 0.000 0.276 290 R C -2.555 172.824 176.300 -1.536 0.000 1.046 290 R CA -2.080 53.330 56.100 -1.150 0.000 0.906 290 R CB 1.322 31.332 30.300 -0.482 0.000 1.215 290 R HN 0.368 nan 8.270 nan 0.000 0.449 291 P HA 0.045 nan 4.420 nan 0.000 0.271 291 P C 0.582 177.713 177.300 -0.281 0.000 1.218 291 P CA 0.010 62.771 63.100 -0.566 0.000 0.780 291 P CB 0.775 32.356 31.700 -0.199 0.000 0.901 292 T N -1.404 113.086 114.554 -0.107 0.000 3.044 292 T HA 0.291 4.637 4.350 -0.006 0.000 0.250 292 T C 0.794 175.469 174.700 -0.042 0.000 1.081 292 T CA 0.194 62.253 62.100 -0.069 0.000 1.040 292 T CB -0.076 68.781 68.868 -0.018 0.000 0.962 292 T HN 0.326 nan 8.240 nan 0.000 0.506 293 M N 1.956 121.552 119.600 -0.007 0.000 2.484 293 M HA 0.411 4.888 4.480 -0.006 0.000 0.289 293 M C -0.379 175.941 176.300 0.032 0.000 1.206 293 M CA -0.849 54.449 55.300 -0.004 0.000 0.892 293 M CB 2.798 35.392 32.600 -0.011 0.000 1.712 293 M HN 0.208 nan 8.290 nan 0.000 0.462 294 T N -1.467 113.101 114.554 0.023 0.000 2.788 294 T HA 0.307 4.653 4.350 -0.006 0.000 0.280 294 T C 0.926 175.677 174.700 0.086 0.000 0.984 294 T CA -0.561 61.568 62.100 0.048 0.000 0.972 294 T CB 1.052 69.936 68.868 0.027 0.000 1.039 294 T HN 0.604 nan 8.240 nan 0.000 0.530 295 S N 0.685 116.455 115.700 0.117 0.000 2.359 295 S HA -0.096 4.371 4.470 -0.006 0.000 0.224 295 S C 2.482 177.142 174.600 0.101 0.000 1.035 295 S CA 1.247 59.551 58.200 0.173 0.000 1.018 295 S CB -1.068 62.263 63.200 0.218 0.000 0.876 295 S HN 0.888 nan 8.310 nan 0.000 0.448 296 A N 1.289 124.142 122.820 0.055 0.000 1.933 296 A HA -0.138 4.179 4.320 -0.006 0.000 0.218 296 A C 1.981 179.560 177.584 -0.009 0.000 1.175 296 A CA 1.437 53.480 52.037 0.009 0.000 0.628 296 A CB -0.461 18.544 19.000 0.007 0.000 0.814 296 A HN 0.575 nan 8.150 nan 0.000 0.444 297 E N -0.323 119.875 120.200 -0.003 0.000 2.107 297 E HA -0.015 4.331 4.350 -0.006 0.000 0.191 297 E C 2.284 178.859 176.600 -0.042 0.000 0.982 297 E CA 0.750 57.129 56.400 -0.034 0.000 0.809 297 E CB -0.245 29.429 29.700 -0.043 0.000 0.756 297 E HN 0.612 nan 8.360 nan 0.000 0.459 298 A N 1.006 123.840 122.820 0.024 0.000 1.930 298 A HA -0.121 4.195 4.320 -0.006 0.000 0.217 298 A C 2.465 180.112 177.584 0.105 0.000 1.175 298 A CA 0.980 53.082 52.037 0.109 0.000 0.627 298 A CB -0.510 18.638 19.000 0.247 0.000 0.815 298 A HN 0.101 nan 8.150 nan 0.000 0.443 299 V N 0.202 120.124 119.914 0.012 0.000 2.358 299 V HA -0.245 3.872 4.120 -0.006 0.000 0.246 299 V C 2.523 178.592 176.094 -0.041 0.000 1.047 299 V CA 2.323 64.579 62.300 -0.074 0.000 1.035 299 V CB -0.617 31.091 31.823 -0.192 0.000 0.658 299 V HN 0.701 nan 8.190 nan 0.000 0.452 300 K N 0.440 120.814 120.400 -0.043 0.000 2.026 300 K HA -0.275 4.041 4.320 -0.006 0.000 0.208 300 K C 2.258 178.833 176.600 -0.041 0.000 1.048 300 K CA 1.923 58.181 56.287 -0.047 0.000 0.929 300 K CB -0.140 32.328 32.500 -0.055 0.000 0.713 300 K HN 0.236 nan 8.250 nan 0.000 0.439 301 K N 0.439 120.804 120.400 -0.058 0.000 2.026 301 K HA -0.082 4.235 4.320 -0.006 0.000 0.208 301 K C 1.855 178.494 176.600 0.064 0.000 1.048 301 K CA 2.247 58.489 56.287 -0.075 0.000 0.929 301 K CB -0.659 31.648 32.500 -0.321 0.000 0.713 301 K HN 0.171 nan 8.250 nan 0.000 0.439 302 T N 0.407 115.052 114.554 0.151 0.000 2.720 302 T HA -0.133 4.213 4.350 -0.006 0.000 0.268 302 T C 1.798 176.539 174.700 0.069 0.000 1.037 302 T CA 1.439 63.640 62.100 0.169 0.000 1.144 302 T CB -0.512 68.433 68.868 0.129 0.000 0.864 302 T HN 0.388 nan 8.240 nan 0.000 0.444 303 A N 1.655 124.489 122.820 0.023 0.000 1.933 303 A HA -0.154 4.162 4.320 -0.006 0.000 0.218 303 A C 2.188 179.767 177.584 -0.009 0.000 1.175 303 A CA 1.642 53.677 52.037 -0.005 0.000 0.628 303 A CB -0.500 18.480 19.000 -0.034 0.000 0.814 303 A HN 0.608 nan 8.150 nan 0.000 0.444 304 E N -0.109 120.088 120.200 -0.006 0.000 2.106 304 E HA -0.157 4.189 4.350 -0.006 0.000 0.192 304 E C 1.351 177.970 176.600 0.032 0.000 0.984 304 E CA 1.039 57.435 56.400 -0.008 0.000 0.806 304 E CB -0.191 29.499 29.700 -0.015 0.000 0.750 304 E HN 0.560 nan 8.360 nan 0.000 0.458 305 D N 1.067 121.507 120.400 0.067 0.000 2.084 305 D HA -0.122 4.514 4.640 -0.006 0.000 0.196 305 D C 2.133 178.486 176.300 0.088 0.000 0.985 305 D CA 0.914 54.971 54.000 0.094 0.000 0.826 305 D CB -0.192 40.691 40.800 0.138 0.000 0.978 305 D HN 0.162 nan 8.370 nan 0.000 0.456 306 L N 0.823 122.095 121.223 0.081 0.000 2.201 306 L HA -0.082 4.254 4.340 -0.006 0.000 0.212 306 L C 2.558 179.500 176.870 0.120 0.000 1.105 306 L CA 0.626 55.525 54.840 0.099 0.000 0.775 306 L CB -0.456 41.658 42.059 0.092 0.000 0.913 306 L HN -0.045 nan 8.230 nan 0.000 0.440 307 A N 0.662 123.532 122.820 0.083 0.000 1.883 307 A HA -0.227 4.089 4.320 -0.006 0.000 0.217 307 A C 2.329 180.012 177.584 0.166 0.000 1.186 307 A CA 1.705 53.799 52.037 0.096 0.000 0.624 307 A CB -0.328 18.652 19.000 -0.033 0.000 0.822 307 A HN 0.328 nan 8.150 nan 0.000 0.444 308 K N -0.583 119.888 120.400 0.119 0.000 2.288 308 K HA -0.081 4.235 4.320 -0.006 0.000 0.201 308 K C 1.714 178.393 176.600 0.131 0.000 1.048 308 K CA 1.345 57.705 56.287 0.121 0.000 0.956 308 K CB -0.041 32.513 32.500 0.091 0.000 0.746 308 K HN 0.644 nan 8.250 nan 0.000 0.461 309 E N -0.012 120.272 120.200 0.140 0.000 2.216 309 E HA 0.021 4.367 4.350 -0.006 0.000 0.192 309 E C 1.586 178.279 176.600 0.155 0.000 0.973 309 E CA 0.542 57.028 56.400 0.144 0.000 0.851 309 E CB 0.374 30.164 29.700 0.150 0.000 0.804 309 E HN 0.175 nan 8.360 nan 0.000 0.477 310 L N -1.017 120.315 121.223 0.182 0.000 2.577 310 L HA 0.216 4.552 4.340 -0.006 0.000 0.225 310 L C 1.333 178.310 176.870 0.179 0.000 1.053 310 L CA -0.335 54.610 54.840 0.175 0.000 0.866 310 L CB 0.139 42.310 42.059 0.187 0.000 1.132 310 L HN 0.155 nan 8.230 nan 0.000 0.486 311 W N 0.000 121.313 121.300 0.022 0.000 2.388 311 W HA 0.000 4.655 4.660 -0.008 0.000 0.303 311 W CA 0.000 57.351 57.345 0.010 0.000 1.226 311 W CB 0.000 29.465 29.460 0.008 0.000 1.126 311 W HN 0.000 nan 8.180 nan 0.000 0.535