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 3cw7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 0.000 176.232 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 Y N 3.637 123.974 120.300 0.062 0.000 2.320 2 Y HA 0.683 5.237 4.550 0.006 0.000 0.324 2 Y C 0.397 176.347 175.900 0.085 0.000 1.190 2 Y CA 0.603 58.740 58.100 0.061 0.000 1.215 2 Y CB 1.459 39.949 38.460 0.049 0.000 1.221 2 Y HN 0.302 nan 8.280 nan 0.000 0.486 3 T N 1.535 116.221 114.554 0.220 0.000 2.886 3 T HA 0.780 5.133 4.350 0.006 0.000 0.292 3 T C -1.199 173.544 174.700 0.071 0.000 1.012 3 T CA -0.898 61.261 62.100 0.098 0.000 0.982 3 T CB 0.941 69.838 68.868 0.049 0.000 1.018 3 T HN 0.503 nan 8.240 nan 0.000 0.451 4 L N 3.108 124.349 121.223 0.031 0.000 2.386 4 L HA 0.562 4.906 4.340 0.006 0.000 0.271 4 L C -0.411 176.499 176.870 0.066 0.000 0.993 4 L CA -1.149 53.734 54.840 0.073 0.000 0.819 4 L CB 2.124 44.256 42.059 0.122 0.000 1.294 4 L HN 0.902 nan 8.230 nan 0.000 0.414 5 N N 0.639 119.382 118.700 0.071 0.000 2.482 5 N HA 0.640 5.383 4.740 0.006 0.000 0.279 5 N C -1.020 174.612 175.510 0.203 0.000 1.182 5 N CA -0.673 52.405 53.050 0.048 0.000 0.969 5 N CB 1.244 39.733 38.487 0.003 0.000 1.201 5 N HN 0.522 nan 8.380 nan 0.000 0.523 6 W N -0.927 120.426 121.300 0.088 0.000 3.040 6 W HA 0.563 5.226 4.660 0.005 0.000 0.344 6 W C -1.285 175.217 176.519 -0.029 0.000 1.201 6 W CA -1.141 56.251 57.345 0.078 0.000 1.119 6 W CB 0.714 30.271 29.460 0.161 0.000 1.478 6 W HN 0.619 nan 8.180 nan 0.000 0.586 7 Q N 2.403 122.447 119.800 0.406 0.000 2.347 7 Q HA 0.533 4.876 4.340 0.006 0.000 0.262 7 Q C -2.578 173.624 176.000 0.337 0.000 0.980 7 Q CA -2.127 53.766 55.803 0.150 0.000 0.867 7 Q CB 1.647 30.416 28.738 0.051 0.000 1.242 7 Q HN 0.159 nan 8.270 nan 0.000 0.453 8 P HA 0.150 nan 4.420 nan 0.000 0.269 8 P C -2.562 174.810 177.300 0.119 0.000 1.215 8 P CA -0.819 62.461 63.100 0.300 0.000 0.780 8 P CB 0.198 32.017 31.700 0.198 0.000 0.898 9 P HA 0.209 nan 4.420 nan 0.000 0.281 9 P C -1.662 175.686 177.300 0.079 0.000 1.249 9 P CA -0.122 63.056 63.100 0.130 0.000 0.810 9 P CB 0.653 32.380 31.700 0.044 0.000 1.008 10 Y N 1.028 121.304 120.300 -0.040 0.000 2.331 10 Y HA 0.234 4.787 4.550 0.005 0.000 0.326 10 Y C -0.592 175.120 175.900 -0.314 0.000 1.020 10 Y CA -1.021 56.858 58.100 -0.369 0.000 1.136 10 Y CB 1.316 39.235 38.460 -0.902 0.000 1.157 10 Y HN 0.267 nan 8.280 nan 0.000 0.444 11 D N 5.206 125.507 120.400 -0.164 0.000 2.483 11 D HA 0.010 4.654 4.640 0.006 0.000 0.220 11 D C 0.331 176.684 176.300 0.088 0.000 1.173 11 D CA 0.042 54.048 54.000 0.010 0.000 0.964 11 D CB 0.136 40.911 40.800 -0.041 0.000 1.046 11 D HN 0.780 nan 8.370 nan 0.000 0.517 12 W N 1.664 123.107 121.300 0.239 0.000 2.392 12 W HA -0.154 4.508 4.660 0.004 0.000 0.279 12 W C 2.678 179.275 176.519 0.129 0.000 1.225 12 W CA 0.502 57.929 57.345 0.137 0.000 1.233 12 W CB -0.040 29.385 29.460 -0.059 0.000 1.122 12 W HN 0.315 nan 8.180 nan 0.000 0.561 13 S N -0.685 115.211 115.700 0.326 0.000 2.368 13 S HA -0.258 4.215 4.470 0.006 0.000 0.225 13 S C 1.535 176.264 174.600 0.214 0.000 1.030 13 S CA 1.600 59.945 58.200 0.242 0.000 0.999 13 S CB -0.621 62.703 63.200 0.206 0.000 0.844 13 S HN 0.437 nan 8.310 nan 0.000 0.459 14 W N 1.278 122.604 121.300 0.042 0.000 2.379 14 W HA -0.026 4.638 4.660 0.007 0.000 0.307 14 W C 2.194 178.709 176.519 -0.006 0.000 1.200 14 W CA 1.670 59.005 57.345 -0.017 0.000 1.297 14 W CB -0.603 28.780 29.460 -0.128 0.000 1.140 14 W HN 0.355 nan 8.180 nan 0.000 0.507 15 M N 0.637 120.259 119.600 0.035 0.000 2.065 15 M HA -0.212 4.271 4.480 0.006 0.000 0.259 15 M C 2.019 178.287 176.300 -0.053 0.000 1.069 15 M CA 2.060 57.279 55.300 -0.134 0.000 1.110 15 M CB -1.181 31.423 32.600 0.007 0.000 1.328 15 M HN 0.132 nan 8.290 nan 0.000 0.405 16 L N -0.951 120.350 121.223 0.131 0.000 2.131 16 L HA -0.091 4.253 4.340 0.006 0.000 0.210 16 L C 2.458 179.356 176.870 0.047 0.000 1.092 16 L CA 1.115 56.052 54.840 0.162 0.000 0.759 16 L CB -1.569 40.619 42.059 0.214 0.000 0.903 16 L HN 0.564 nan 8.230 nan 0.000 0.435 17 G N -0.077 108.704 108.800 -0.033 0.000 2.421 17 G HA2 -0.329 3.635 3.960 0.006 0.000 0.216 17 G HA3 -0.329 3.635 3.960 0.006 0.000 0.216 17 G C 1.463 176.273 174.900 -0.150 0.000 1.171 17 G CA 0.637 45.690 45.100 -0.078 0.000 0.775 17 G HN 0.285 nan 8.290 nan 0.000 0.543 18 F N 1.377 121.019 119.950 -0.513 0.000 2.069 18 F HA -0.033 4.497 4.527 0.004 0.000 0.298 18 F C 2.480 178.120 175.800 -0.268 0.000 1.113 18 F CA 1.423 59.108 58.000 -0.525 0.000 1.214 18 F CB -0.343 38.051 39.000 -1.010 0.000 0.978 18 F HN 0.040 nan 8.300 nan 0.000 0.474 19 L N -0.142 121.154 121.223 0.121 0.000 2.131 19 L HA -0.184 4.160 4.340 0.006 0.000 0.210 19 L C 2.731 179.639 176.870 0.063 0.000 1.092 19 L CA 1.087 56.001 54.840 0.122 0.000 0.759 19 L CB -1.181 40.948 42.059 0.118 0.000 0.903 19 L HN 0.292 nan 8.230 nan 0.000 0.435 20 A N -0.038 122.802 122.820 0.033 0.000 1.968 20 A HA -0.049 4.274 4.320 0.006 0.000 0.217 20 A C 2.496 180.058 177.584 -0.038 0.000 1.169 20 A CA 1.360 53.409 52.037 0.020 0.000 0.638 20 A CB -0.491 18.516 19.000 0.012 0.000 0.812 20 A HN 0.374 nan 8.150 nan 0.000 0.446 21 A N -0.314 122.442 122.820 -0.106 0.000 2.067 21 A HA -0.064 4.259 4.320 0.006 0.000 0.219 21 A C 2.038 179.538 177.584 -0.140 0.000 1.158 21 A CA 1.267 53.221 52.037 -0.138 0.000 0.661 21 A CB -0.253 18.622 19.000 -0.207 0.000 0.801 21 A HN 0.526 nan 8.150 nan 0.000 0.452 22 R N -0.684 119.730 120.500 -0.144 0.000 2.432 22 R HA 0.383 4.726 4.340 0.006 0.000 0.260 22 R C 0.474 176.776 176.300 0.003 0.000 0.935 22 R CA 0.294 56.337 56.100 -0.095 0.000 1.080 22 R CB 0.258 30.465 30.300 -0.154 0.000 1.155 22 R HN 0.369 nan 8.270 nan 0.000 0.531 23 A N 1.208 124.044 122.820 0.026 0.000 2.511 23 A HA 0.207 4.530 4.320 0.006 0.000 0.242 23 A C 0.244 177.865 177.584 0.062 0.000 1.069 23 A CA -0.002 52.077 52.037 0.071 0.000 0.763 23 A CB 0.438 19.474 19.000 0.060 0.000 1.001 23 A HN 0.046 nan 8.150 nan 0.000 0.498 24 V N 3.673 123.646 119.914 0.099 0.000 2.333 24 V HA 0.172 4.295 4.120 0.006 0.000 0.274 24 V C 0.571 176.708 176.094 0.070 0.000 1.028 24 V CA -0.398 61.960 62.300 0.096 0.000 0.851 24 V CB 0.890 32.814 31.823 0.168 0.000 1.000 24 V HN 0.937 nan 8.190 nan 0.000 0.456 25 S N 3.879 119.598 115.700 0.031 0.000 2.558 25 S HA 0.143 4.617 4.470 0.006 0.000 0.293 25 S C 1.199 175.803 174.600 0.007 0.000 1.292 25 S CA 0.547 58.750 58.200 0.005 0.000 1.063 25 S CB 0.484 63.676 63.200 -0.012 0.000 0.831 25 S HN 1.083 nan 8.310 nan 0.000 0.499 26 S N 0.213 115.898 115.700 -0.024 0.000 2.154 26 S HA -0.168 4.306 4.470 0.006 0.000 0.247 26 S C 1.012 175.668 174.600 0.093 0.000 1.170 26 S CA 1.017 59.199 58.200 -0.030 0.000 1.419 26 S CB -1.157 62.040 63.200 -0.005 0.000 1.768 26 S HN 0.512 nan 8.310 nan 0.000 0.587 27 V N 0.957 120.958 119.914 0.146 0.000 2.627 27 V HA 0.213 4.337 4.120 0.006 0.000 0.239 27 V C 0.773 177.026 176.094 0.265 0.000 1.077 27 V CA 1.124 63.571 62.300 0.245 0.000 1.103 27 V CB 0.188 32.155 31.823 0.239 0.000 0.802 27 V HN 0.488 nan 8.190 nan 0.000 0.482 28 E N -0.551 119.747 120.200 0.162 0.000 2.263 28 E HA 0.596 4.950 4.350 0.006 0.000 0.264 28 E C -1.170 175.439 176.600 0.015 0.000 0.923 28 E CA -0.394 56.041 56.400 0.058 0.000 0.802 28 E CB 2.091 31.821 29.700 0.049 0.000 1.228 28 E HN 0.097 nan 8.360 nan 0.000 0.417 29 T N 0.992 115.489 114.554 -0.096 0.000 2.949 29 T HA 0.335 4.688 4.350 0.006 0.000 0.300 29 T C -1.138 173.434 174.700 -0.213 0.000 0.988 29 T CA -0.584 61.468 62.100 -0.080 0.000 0.993 29 T CB 1.020 69.914 68.868 0.043 0.000 0.984 29 T HN 0.169 nan 8.240 nan 0.000 0.442 30 V N 2.688 122.512 119.914 -0.150 0.000 2.378 30 V HA 0.877 5.000 4.120 0.006 0.000 0.288 30 V C 0.128 176.089 176.094 -0.221 0.000 1.016 30 V CA -0.771 61.448 62.300 -0.134 0.000 0.840 30 V CB 1.204 33.069 31.823 0.071 0.000 0.994 30 V HN 1.055 nan 8.190 nan 0.000 0.431 31 A N 2.583 125.137 122.820 -0.444 0.000 2.350 31 A HA 0.688 5.011 4.320 0.006 0.000 0.318 31 A C 0.617 178.108 177.584 -0.156 0.000 1.132 31 A CA -0.516 51.314 52.037 -0.346 0.000 0.811 31 A CB 0.966 19.622 19.000 -0.572 0.000 1.313 31 A HN 0.698 nan 8.150 nan 0.000 0.454 32 D N 0.464 120.843 120.400 -0.035 0.000 2.271 32 D HA -0.123 4.520 4.640 0.006 0.000 0.207 32 D C 1.734 178.067 176.300 0.055 0.000 0.983 32 D CA 2.251 56.271 54.000 0.033 0.000 0.878 32 D CB 0.059 40.891 40.800 0.053 0.000 0.920 32 D HN 0.541 nan 8.370 nan 0.000 0.479 33 S N -1.845 113.895 115.700 0.065 0.000 2.578 33 S HA 0.170 4.643 4.470 0.006 0.000 0.228 33 S C 0.176 174.866 174.600 0.150 0.000 1.022 33 S CA -0.687 57.574 58.200 0.101 0.000 0.967 33 S CB 0.112 63.397 63.200 0.142 0.000 0.914 33 S HN 0.340 nan 8.310 nan 0.000 0.515 34 Y N -1.364 118.950 120.300 0.023 0.000 2.656 34 Y HA 0.768 5.321 4.550 0.004 0.000 0.334 34 Y C -1.655 174.339 175.900 0.156 0.000 1.179 34 Y CA -2.239 55.883 58.100 0.036 0.000 1.050 34 Y CB 0.541 39.012 38.460 0.019 0.000 1.308 34 Y HN 0.051 nan 8.280 nan 0.000 0.456 35 Y N 1.644 122.031 120.300 0.145 0.000 2.425 35 Y HA 0.894 5.447 4.550 0.005 0.000 0.344 35 Y C -1.281 174.780 175.900 0.267 0.000 0.969 35 Y CA -0.777 57.415 58.100 0.153 0.000 1.052 35 Y CB 1.932 40.593 38.460 0.335 0.000 1.215 35 Y HN 1.129 nan 8.280 nan 0.000 0.451 36 A N 6.218 128.762 122.820 -0.459 0.000 2.547 36 A HA 0.914 5.237 4.320 0.006 0.000 0.297 36 A C -1.527 175.834 177.584 -0.370 0.000 1.056 36 A CA -0.888 51.020 52.037 -0.215 0.000 0.688 36 A CB 1.739 20.799 19.000 0.101 0.000 1.282 36 A HN 0.954 nan 8.150 nan 0.000 0.400 37 R N -0.308 120.019 120.500 -0.288 0.000 2.728 37 R HA 0.720 5.064 4.340 0.006 0.000 0.274 37 R C -0.498 175.591 176.300 -0.351 0.000 1.030 37 R CA -0.204 55.764 56.100 -0.219 0.000 0.876 37 R CB 0.794 31.047 30.300 -0.080 0.000 1.259 37 R HN 1.053 nan 8.270 nan 0.000 0.468 38 S N 0.570 116.124 115.700 -0.243 0.000 2.592 38 S HA 0.560 5.034 4.470 0.006 0.000 0.271 38 S C -0.218 174.353 174.600 -0.049 0.000 1.326 38 S CA -0.650 57.428 58.200 -0.205 0.000 1.024 38 S CB 0.985 64.184 63.200 -0.001 0.000 0.921 38 S HN 0.495 nan 8.310 nan 0.000 0.527 39 L N 1.056 122.259 121.223 -0.032 0.000 2.482 39 L HA 0.772 5.115 4.340 0.006 0.000 0.263 39 L C -0.926 175.980 176.870 0.060 0.000 0.957 39 L CA -0.294 54.562 54.840 0.027 0.000 0.836 39 L CB 1.892 43.958 42.059 0.010 0.000 1.324 39 L HN 1.087 nan 8.230 nan 0.000 0.406 40 A N 3.970 126.843 122.820 0.088 0.000 2.374 40 A HA 0.837 5.160 4.320 0.006 0.000 0.305 40 A C -1.694 175.954 177.584 0.107 0.000 1.053 40 A CA -0.515 51.585 52.037 0.105 0.000 0.726 40 A CB 1.835 20.903 19.000 0.113 0.000 1.229 40 A HN 0.455 nan 8.150 nan 0.000 0.431 41 V N 3.216 123.210 119.914 0.132 0.000 2.398 41 V HA 0.628 4.751 4.120 0.006 0.000 0.282 41 V C 0.981 177.171 176.094 0.161 0.000 1.014 41 V CA 0.583 62.966 62.300 0.138 0.000 0.838 41 V CB 0.204 32.112 31.823 0.142 0.000 1.018 41 V HN 2.207 nan 8.190 nan 0.000 0.432 42 G N 4.916 113.770 108.800 0.089 0.000 2.561 42 G HA2 -0.239 3.724 3.960 0.006 0.000 0.289 42 G HA3 -0.239 3.724 3.960 0.006 0.000 0.289 42 G C 0.502 175.381 174.900 -0.035 0.000 1.169 42 G CA 0.528 45.645 45.100 0.028 0.000 0.980 42 G HN 0.575 nan 8.290 nan 0.000 0.550 43 E N 0.519 120.605 120.200 -0.190 0.000 2.479 43 E HA 0.215 4.568 4.350 0.006 0.000 0.193 43 E C 0.034 176.470 176.600 -0.272 0.000 1.049 43 E CA 0.143 56.400 56.400 -0.238 0.000 0.870 43 E CB 0.112 29.631 29.700 -0.302 0.000 0.944 43 E HN 0.446 nan 8.360 nan 0.000 0.492 44 Y N 0.913 121.235 120.300 0.037 0.000 2.336 44 Y HA 0.337 4.903 4.550 0.027 0.000 0.335 44 Y C 0.792 176.718 175.900 0.043 0.000 1.046 44 Y CA -0.095 58.028 58.100 0.039 0.000 1.198 44 Y CB 0.801 39.280 38.460 0.032 0.000 1.182 44 Y HN -0.311 nan 8.280 nan 0.000 0.502 45 R N 1.289 121.908 120.500 0.197 0.000 2.771 45 R HA 0.811 5.155 4.340 0.006 0.000 0.274 45 R C -0.339 176.034 176.300 0.123 0.000 0.987 45 R CA -0.853 55.327 56.100 0.135 0.000 0.908 45 R CB 2.544 32.910 30.300 0.110 0.000 1.213 45 R HN 0.897 nan 8.270 nan 0.000 0.468 46 G N 0.299 109.135 108.800 0.061 0.000 2.348 46 G HA2 0.346 4.309 3.960 0.006 0.000 0.296 46 G HA3 0.346 4.309 3.960 0.006 0.000 0.296 46 G C -1.878 172.904 174.900 -0.196 0.000 1.258 46 G CA -0.506 44.595 45.100 0.002 0.000 0.868 46 G HN 0.334 nan 8.290 nan 0.000 0.488 47 V N -0.317 119.371 119.914 -0.376 0.000 2.715 47 V HA 0.743 4.866 4.120 0.006 0.000 0.310 47 V C -0.312 175.602 176.094 -0.301 0.000 1.054 47 V CA -0.679 61.289 62.300 -0.555 0.000 0.928 47 V CB 1.757 32.939 31.823 -1.068 0.000 1.007 47 V HN 0.689 nan 8.190 nan 0.000 0.437 48 V N 2.594 122.376 119.914 -0.220 0.000 2.540 48 V HA 0.606 4.729 4.120 0.006 0.000 0.302 48 V C -0.123 175.967 176.094 -0.008 0.000 1.035 48 V CA -0.344 61.921 62.300 -0.057 0.000 0.873 48 V CB 2.245 34.086 31.823 0.031 0.000 0.992 48 V HN 0.976 nan 8.190 nan 0.000 0.428 49 T N 3.612 118.196 114.554 0.050 0.000 2.824 49 T HA 0.759 5.113 4.350 0.006 0.000 0.282 49 T C -0.272 174.524 174.700 0.161 0.000 0.993 49 T CA -0.404 61.760 62.100 0.107 0.000 0.967 49 T CB 1.707 70.599 68.868 0.040 0.000 0.960 49 T HN 0.930 nan 8.240 nan 0.000 0.441 50 A N 3.603 126.564 122.820 0.235 0.000 2.330 50 A HA 0.826 5.149 4.320 0.006 0.000 0.313 50 A C -0.601 177.021 177.584 0.062 0.000 1.124 50 A CA -0.745 51.387 52.037 0.158 0.000 0.774 50 A CB 0.424 19.564 19.000 0.233 0.000 1.198 50 A HN 0.879 nan 8.150 nan 0.000 0.465 51 I N 4.638 125.200 120.570 -0.012 0.000 2.439 51 I HA 0.318 4.491 4.170 0.006 0.000 0.283 51 I C -2.394 173.608 176.117 -0.192 0.000 1.023 51 I CA -2.137 59.130 61.300 -0.054 0.000 1.100 51 I CB 2.575 40.596 38.000 0.034 0.000 1.238 51 I HN 0.436 nan 8.210 nan 0.000 0.445 52 P HA 0.055 nan 4.420 nan 0.000 0.281 52 P C -0.889 176.253 177.300 -0.263 0.000 1.286 52 P CA -0.057 62.629 63.100 -0.690 0.000 0.772 52 P CB 1.207 31.795 31.700 -1.853 0.000 0.862 53 D N 5.111 125.464 120.400 -0.079 0.000 2.500 53 D HA 0.074 4.718 4.640 0.006 0.000 0.219 53 D C 1.515 177.825 176.300 0.015 0.000 1.137 53 D CA -0.591 53.408 54.000 -0.001 0.000 0.946 53 D CB 0.099 40.935 40.800 0.060 0.000 1.022 53 D HN 0.045 nan 8.370 nan 0.000 0.518 54 I N 2.413 123.054 120.570 0.118 0.000 2.068 54 I HA -0.364 3.810 4.170 0.006 0.000 0.238 54 I C 2.417 178.595 176.117 0.102 0.000 1.046 54 I CA 1.390 62.844 61.300 0.257 0.000 1.306 54 I CB -1.624 36.505 38.000 0.215 0.000 1.023 54 I HN 0.390 nan 8.210 nan 0.000 0.399 55 A N 0.851 123.689 122.820 0.029 0.000 1.894 55 A HA -0.264 4.059 4.320 0.006 0.000 0.220 55 A C 2.332 179.819 177.584 -0.163 0.000 1.237 55 A CA 2.317 54.335 52.037 -0.032 0.000 0.660 55 A CB -0.829 18.151 19.000 -0.034 0.000 0.835 55 A HN 0.482 nan 8.150 nan 0.000 0.461 56 R N -0.802 119.540 120.500 -0.263 0.000 2.391 56 R HA 0.110 4.453 4.340 0.006 0.000 0.249 56 R C -0.238 175.511 176.300 -0.919 0.000 0.957 56 R CA 0.435 56.221 56.100 -0.523 0.000 1.093 56 R CB -0.236 29.865 30.300 -0.332 0.000 1.156 56 R HN 0.939 nan 8.270 nan 0.000 0.526 57 H N -1.579 117.142 119.070 -0.580 0.000 2.262 57 H HA -0.204 4.355 4.556 0.005 0.000 0.319 57 H C -0.946 173.374 175.328 -1.681 0.000 0.947 57 H CA 0.971 56.119 56.048 -1.500 0.000 1.060 57 H CB -1.960 27.129 29.762 -1.123 0.000 1.605 57 H HN 0.061 nan 8.280 nan 0.000 0.346 58 T N 0.919 114.760 114.554 -1.189 0.000 2.894 58 T HA 0.540 4.893 4.350 0.006 0.000 0.309 58 T C -1.321 173.208 174.700 -0.285 0.000 1.208 58 T CA -0.937 60.824 62.100 -0.564 0.000 1.016 58 T CB 1.237 69.828 68.868 -0.461 0.000 1.192 58 T HN 0.496 nan 8.240 nan 0.000 0.491 59 L N 4.305 125.445 121.223 -0.137 0.000 2.325 59 L HA 0.579 4.922 4.340 0.006 0.000 0.281 59 L C -0.827 175.878 176.870 -0.275 0.000 1.004 59 L CA -0.397 54.349 54.840 -0.155 0.000 0.823 59 L CB 1.119 43.182 42.059 0.007 0.000 1.236 59 L HN 0.708 nan 8.230 nan 0.000 0.415 60 H N 6.483 125.534 119.070 -0.032 0.000 2.552 60 H HA 0.421 4.980 4.556 0.005 0.000 0.311 60 H C -0.574 174.772 175.328 0.029 0.000 1.071 60 H CA -0.413 55.635 56.048 -0.000 0.000 1.307 60 H CB 1.495 31.237 29.762 -0.033 0.000 1.416 60 H HN 0.382 nan 8.280 nan 0.000 0.464 61 I N 3.460 124.145 120.570 0.192 0.000 2.362 61 I HA 0.086 4.259 4.170 0.006 0.000 0.289 61 I C 0.407 176.649 176.117 0.207 0.000 0.994 61 I CA -0.550 60.859 61.300 0.182 0.000 1.158 61 I CB 1.305 39.410 38.000 0.174 0.000 1.315 61 I HN 0.546 nan 8.210 nan 0.000 0.451 62 N N 7.131 125.918 118.700 0.146 0.000 2.399 62 N HA 0.610 5.353 4.740 0.006 0.000 0.295 62 N C -1.540 174.033 175.510 0.106 0.000 1.048 62 N CA -0.403 52.723 53.050 0.127 0.000 0.886 62 N CB 1.408 39.932 38.487 0.062 0.000 1.185 62 N HN 0.475 nan 8.380 nan 0.000 0.487 63 L N 1.592 122.892 121.223 0.129 0.000 2.346 63 L HA 0.456 4.799 4.340 0.006 0.000 0.276 63 L C 0.341 177.254 176.870 0.071 0.000 1.006 63 L CA -1.081 53.807 54.840 0.080 0.000 0.817 63 L CB 1.766 43.880 42.059 0.092 0.000 1.272 63 L HN 0.576 nan 8.230 nan 0.000 0.421 64 S N 1.648 117.368 115.700 0.033 0.000 2.573 64 S HA 0.198 4.671 4.470 0.006 0.000 0.277 64 S C 1.360 176.027 174.600 0.113 0.000 1.346 64 S CA 0.264 58.518 58.200 0.091 0.000 1.034 64 S CB 1.434 64.669 63.200 0.057 0.000 0.879 64 S HN 0.732 nan 8.310 nan 0.000 0.528 65 A N 4.325 127.228 122.820 0.139 0.000 1.958 65 A HA -0.037 4.286 4.320 0.006 0.000 0.221 65 A C 2.192 179.838 177.584 0.103 0.000 1.178 65 A CA 2.196 54.297 52.037 0.108 0.000 0.642 65 A CB -1.716 17.345 19.000 0.100 0.000 0.816 65 A HN 1.197 nan 8.150 nan 0.000 0.453 66 G N -0.794 108.086 108.800 0.134 0.000 2.470 66 G HA2 -0.027 3.936 3.960 0.006 0.000 0.220 66 G HA3 -0.027 3.936 3.960 0.006 0.000 0.220 66 G C 1.335 176.316 174.900 0.134 0.000 1.121 66 G CA 1.018 46.210 45.100 0.153 0.000 0.766 66 G HN 0.488 nan 8.290 nan 0.000 0.553 67 L N -0.467 120.799 121.223 0.071 0.000 2.585 67 L HA 0.266 4.609 4.340 0.006 0.000 0.226 67 L C 2.319 179.145 176.870 -0.074 0.000 1.113 67 L CA 0.004 54.849 54.840 0.009 0.000 0.876 67 L CB 0.213 42.282 42.059 0.017 0.000 1.072 67 L HN 0.040 nan 8.230 nan 0.000 0.468 68 E N 1.350 121.532 120.200 -0.030 0.000 2.114 68 E HA -0.201 4.153 4.350 0.006 0.000 0.199 68 E C -0.578 175.955 176.600 -0.112 0.000 1.008 68 E CA 1.781 58.168 56.400 -0.022 0.000 0.810 68 E CB -0.973 28.749 29.700 0.036 0.000 0.739 68 E HN 0.281 nan 8.360 nan 0.000 0.456 69 P HA -0.109 nan 4.420 nan 0.000 0.219 69 P C 0.306 177.383 177.300 -0.372 0.000 1.146 69 P CA 1.327 64.223 63.100 -0.340 0.000 0.808 69 P CB 0.119 31.466 31.700 -0.587 0.000 0.779 70 V N -5.480 114.199 119.914 -0.391 0.000 2.804 70 V HA 0.616 4.740 4.120 0.006 0.000 0.360 70 V C 1.489 177.488 176.094 -0.159 0.000 1.282 70 V CA -0.086 62.069 62.300 -0.241 0.000 1.274 70 V CB -0.531 31.175 31.823 -0.196 0.000 1.415 70 V HN -0.068 nan 8.190 nan 0.000 0.610 71 A N 1.761 124.481 122.820 -0.166 0.000 1.884 71 A HA -0.118 4.206 4.320 0.006 0.000 0.219 71 A C 2.464 179.890 177.584 -0.263 0.000 1.197 71 A CA 2.833 54.730 52.037 -0.233 0.000 0.637 71 A CB -0.871 17.975 19.000 -0.257 0.000 0.827 71 A HN 1.266 nan 8.150 nan 0.000 0.450 72 A N -0.715 121.993 122.820 -0.187 0.000 1.908 72 A HA -0.211 4.113 4.320 0.006 0.000 0.218 72 A C 1.964 179.495 177.584 -0.090 0.000 1.181 72 A CA 1.765 53.721 52.037 -0.136 0.000 0.627 72 A CB -0.584 18.372 19.000 -0.073 0.000 0.818 72 A HN 0.665 nan 8.150 nan 0.000 0.445 73 E N -0.823 119.337 120.200 -0.067 0.000 2.110 73 E HA -0.184 4.169 4.350 0.006 0.000 0.193 73 E C 2.106 178.687 176.600 -0.031 0.000 0.988 73 E CA 1.302 57.683 56.400 -0.032 0.000 0.804 73 E CB -0.339 29.356 29.700 -0.009 0.000 0.745 73 E HN 0.717 nan 8.360 nan 0.000 0.458 74 C N 0.686 119.953 119.300 -0.055 0.000 2.429 74 C HA -0.098 4.366 4.460 0.006 0.000 0.277 74 C C 2.637 177.608 174.990 -0.033 0.000 1.262 74 C CA 0.337 59.333 59.018 -0.038 0.000 1.733 74 C CB -0.965 26.741 27.740 -0.057 0.000 2.010 74 C HN 0.394 nan 8.230 nan 0.000 0.483 75 L N 1.182 122.355 121.223 -0.083 0.000 2.046 75 L HA -0.172 4.172 4.340 0.006 0.000 0.208 75 L C 2.899 179.775 176.870 0.009 0.000 1.077 75 L CA 1.693 56.504 54.840 -0.050 0.000 0.747 75 L CB -0.786 41.205 42.059 -0.112 0.000 0.896 75 L HN 0.340 nan 8.230 nan 0.000 0.432 76 A N -0.056 122.762 122.820 -0.004 0.000 1.972 76 A HA -0.207 4.116 4.320 0.006 0.000 0.219 76 A C 2.303 179.898 177.584 0.019 0.000 1.169 76 A CA 1.567 53.612 52.037 0.014 0.000 0.635 76 A CB -0.304 18.699 19.000 0.005 0.000 0.810 76 A HN 0.322 nan 8.150 nan 0.000 0.446 77 K N -1.012 119.395 120.400 0.012 0.000 2.097 77 K HA -0.062 4.261 4.320 0.006 0.000 0.205 77 K C 2.005 178.605 176.600 -0.000 0.000 1.050 77 K CA 1.418 57.705 56.287 0.001 0.000 0.938 77 K CB -0.213 32.289 32.500 0.004 0.000 0.718 77 K HN 0.345 nan 8.250 nan 0.000 0.442 78 M N 0.687 120.323 119.600 0.061 0.000 2.175 78 M HA -0.111 4.373 4.480 0.006 0.000 0.264 78 M C 2.461 178.883 176.300 0.204 0.000 1.063 78 M CA 1.649 57.041 55.300 0.154 0.000 1.119 78 M CB -1.134 31.636 32.600 0.283 0.000 1.377 78 M HN 0.156 nan 8.290 nan 0.000 0.415 79 S N 0.237 116.032 115.700 0.158 0.000 2.382 79 S HA -0.120 4.353 4.470 0.006 0.000 0.228 79 S C 2.071 176.727 174.600 0.094 0.000 1.027 79 S CA 0.917 59.215 58.200 0.164 0.000 0.991 79 S CB -0.398 62.873 63.200 0.118 0.000 0.823 79 S HN 0.467 nan 8.310 nan 0.000 0.469 80 R N 0.166 120.676 120.500 0.017 0.000 2.073 80 R HA 0.155 4.499 4.340 0.006 0.000 0.229 80 R C 2.415 178.639 176.300 -0.125 0.000 1.120 80 R CA 1.151 57.226 56.100 -0.041 0.000 0.967 80 R CB -0.632 29.636 30.300 -0.053 0.000 0.862 80 R HN 0.430 nan 8.270 nan 0.000 0.436 81 L N 0.066 121.159 121.223 -0.216 0.000 2.083 81 L HA -0.095 4.248 4.340 0.006 0.000 0.209 81 L C 1.122 177.665 176.870 -0.544 0.000 1.083 81 L CA 1.814 56.377 54.840 -0.463 0.000 0.752 81 L CB -0.172 41.459 42.059 -0.713 0.000 0.899 81 L HN 0.004 nan 8.230 nan 0.000 0.433 82 F N -0.198 119.726 119.950 -0.042 0.000 2.660 82 F HA 0.231 4.762 4.527 0.006 0.000 0.302 82 F C 0.728 176.535 175.800 0.013 0.000 1.103 82 F CA -0.481 57.514 58.000 -0.009 0.000 1.340 82 F CB -0.835 38.229 39.000 0.106 0.000 1.048 82 F HN 0.084 nan 8.300 nan 0.000 0.551 83 D N 1.211 121.660 120.400 0.081 0.000 2.755 83 D HA -0.230 4.413 4.640 0.006 0.000 0.227 83 D C 0.876 177.252 176.300 0.127 0.000 1.211 83 D CA 0.416 54.444 54.000 0.047 0.000 0.663 83 D CB -0.815 39.957 40.800 -0.046 0.000 0.983 83 D HN 0.364 nan 8.370 nan 0.000 0.407 84 L N 0.211 121.553 121.223 0.198 0.000 2.478 84 L HA -0.124 4.220 4.340 0.006 0.000 0.223 84 L C 2.471 179.447 176.870 0.178 0.000 1.140 84 L CA 0.986 55.977 54.840 0.251 0.000 0.842 84 L CB -0.339 41.887 42.059 0.278 0.000 0.953 84 L HN 0.316 nan 8.230 nan 0.000 0.452 85 Q N -0.392 119.477 119.800 0.115 0.000 2.311 85 Q HA -0.056 4.287 4.340 0.006 0.000 0.203 85 Q C 1.192 177.220 176.000 0.047 0.000 0.954 85 Q CA 0.320 56.172 55.803 0.082 0.000 0.885 85 Q CB -0.973 27.806 28.738 0.069 0.000 0.963 85 Q HN 0.328 nan 8.270 nan 0.000 0.471 86 C N 2.666 121.981 119.300 0.025 0.000 2.538 86 C HA 0.090 4.554 4.460 0.006 0.000 0.408 86 C C 0.179 175.105 174.990 -0.107 0.000 1.421 86 C CA -0.125 58.853 59.018 -0.067 0.000 1.642 86 C CB -1.025 26.646 27.740 -0.115 0.000 2.553 86 C HN 0.583 nan 8.230 nan 0.000 0.604 87 N N 7.440 126.030 118.700 -0.184 0.000 2.817 87 N HA 0.266 5.009 4.740 0.006 0.000 0.234 87 N C -1.040 174.299 175.510 -0.285 0.000 1.066 87 N CA -1.896 51.052 53.050 -0.171 0.000 0.926 87 N CB 1.147 39.555 38.487 -0.131 0.000 1.176 87 N HN 0.554 nan 8.380 nan 0.000 0.506 88 P HA -0.226 nan 4.420 nan 0.000 0.218 88 P C 0.875 178.003 177.300 -0.286 0.000 1.146 88 P CA 1.335 64.237 63.100 -0.330 0.000 0.820 88 P CB 0.617 32.173 31.700 -0.239 0.000 0.778 89 Q N -0.302 119.376 119.800 -0.202 0.000 1.993 89 Q HA -0.119 4.224 4.340 0.006 0.000 0.202 89 Q C 2.549 178.439 176.000 -0.183 0.000 0.984 89 Q CA 1.257 56.967 55.803 -0.156 0.000 0.837 89 Q CB -0.559 28.119 28.738 -0.100 0.000 0.902 89 Q HN 0.296 nan 8.270 nan 0.000 0.423 90 I N 0.388 120.832 120.570 -0.209 0.000 2.208 90 I HA -0.287 3.886 4.170 0.006 0.000 0.245 90 I C 2.262 178.168 176.117 -0.351 0.000 1.097 90 I CA 1.051 62.230 61.300 -0.202 0.000 1.363 90 I CB -0.225 37.669 38.000 -0.178 0.000 1.051 90 I HN 0.066 nan 8.210 nan 0.000 0.413 91 V N 0.697 120.239 119.914 -0.620 0.000 2.323 91 V HA -0.206 3.917 4.120 0.006 0.000 0.244 91 V C 2.014 177.865 176.094 -0.406 0.000 1.041 91 V CA 1.698 63.532 62.300 -0.778 0.000 1.025 91 V CB -0.785 30.362 31.823 -1.127 0.000 0.656 91 V HN 0.432 nan 8.190 nan 0.000 0.451 92 N N 0.910 119.407 118.700 -0.339 0.000 2.364 92 N HA -0.094 4.649 4.740 0.006 0.000 0.183 92 N C 1.775 177.199 175.510 -0.143 0.000 1.022 92 N CA 1.470 54.382 53.050 -0.231 0.000 0.883 92 N CB -0.274 38.089 38.487 -0.206 0.000 0.965 92 N HN 0.561 nan 8.380 nan 0.000 0.438 93 G N 0.246 108.974 108.800 -0.121 0.000 2.411 93 G HA2 0.003 3.966 3.960 0.006 0.000 0.213 93 G HA3 0.003 3.966 3.960 0.006 0.000 0.213 93 G C 1.513 176.416 174.900 0.005 0.000 1.166 93 G CA 0.675 45.746 45.100 -0.050 0.000 0.802 93 G HN 0.371 nan 8.290 nan 0.000 0.533 94 A N 0.016 122.853 122.820 0.028 0.000 2.119 94 A HA 0.360 4.683 4.320 0.006 0.000 0.216 94 A C 2.049 179.740 177.584 0.178 0.000 1.152 94 A CA 0.518 52.647 52.037 0.154 0.000 0.708 94 A CB -0.140 19.068 19.000 0.347 0.000 0.805 94 A HN 0.340 nan 8.150 nan 0.000 0.460 95 L N -1.821 119.449 121.223 0.077 0.000 2.693 95 L HA 0.235 4.578 4.340 0.006 0.000 0.235 95 L C 1.833 178.741 176.870 0.064 0.000 1.127 95 L CA 0.268 55.160 54.840 0.087 0.000 0.914 95 L CB -0.479 41.531 42.059 -0.082 0.000 1.193 95 L HN 0.550 nan 8.230 nan 0.000 0.502 96 G N 2.486 111.305 108.800 0.033 0.000 2.665 96 G HA2 -0.489 3.474 3.960 0.006 0.000 0.326 96 G HA3 -0.489 3.474 3.960 0.006 0.000 0.326 96 G C 0.960 175.856 174.900 -0.008 0.000 1.231 96 G CA 1.233 46.349 45.100 0.027 0.000 0.992 96 G HN 0.452 nan 8.290 nan 0.000 0.549 97 R N 0.233 120.755 120.500 0.038 0.000 2.092 97 R HA 0.286 4.629 4.340 0.006 0.000 0.231 97 R C 2.584 178.879 176.300 -0.009 0.000 1.119 97 R CA 1.947 58.063 56.100 0.028 0.000 0.970 97 R CB -1.194 29.153 30.300 0.079 0.000 0.864 97 R HN 0.717 nan 8.270 nan 0.000 0.440 98 L N 0.934 122.162 121.223 0.007 0.000 2.043 98 L HA 0.033 4.376 4.340 0.006 0.000 0.212 98 L C 1.214 177.814 176.870 -0.450 0.000 1.075 98 L CA 2.272 57.046 54.840 -0.110 0.000 0.752 98 L CB -0.913 41.060 42.059 -0.143 0.000 0.891 98 L HN 0.435 nan 8.230 nan 0.000 0.432 99 G N -2.333 106.131 108.800 -0.560 0.000 4.464 99 G HA2 0.493 4.456 3.960 0.006 0.000 0.297 99 G HA3 0.493 4.456 3.960 0.006 0.000 0.297 99 G C 0.478 175.147 174.900 -0.383 0.000 1.342 99 G CA 0.304 44.876 45.100 -0.880 0.000 1.335 99 G HN 0.513 nan 8.290 nan 0.000 0.609 100 A N -0.030 122.646 122.820 -0.241 0.000 2.226 100 A HA 0.651 4.974 4.320 0.006 0.000 0.207 100 A C 2.152 179.688 177.584 -0.079 0.000 1.293 100 A CA 1.184 53.146 52.037 -0.125 0.000 0.968 100 A CB 0.168 19.123 19.000 -0.075 0.000 1.044 100 A HN 0.672 nan 8.150 nan 0.000 0.493 101 A N 0.620 123.398 122.820 -0.071 0.000 2.067 101 A HA 0.145 4.468 4.320 0.006 0.000 0.217 101 A C 1.088 178.657 177.584 -0.024 0.000 1.156 101 A CA 0.891 52.916 52.037 -0.021 0.000 0.683 101 A CB -0.106 18.901 19.000 0.013 0.000 0.808 101 A HN 0.474 nan 8.150 nan 0.000 0.455 102 R N -1.068 119.402 120.500 -0.049 0.000 3.033 102 R HA 0.198 4.541 4.340 0.006 0.000 0.236 102 R C -2.783 173.468 176.300 -0.082 0.000 1.774 102 R CA -1.001 55.054 56.100 -0.074 0.000 1.401 102 R CB 0.311 30.533 30.300 -0.130 0.000 1.539 102 R HN 0.080 nan 8.270 nan 0.000 0.618 103 P HA -0.026 nan 4.420 nan 0.000 0.242 103 P C 0.713 177.898 177.300 -0.192 0.000 1.197 103 P CA 0.773 63.792 63.100 -0.134 0.000 0.765 103 P CB 0.432 32.060 31.700 -0.120 0.000 0.936 104 G N -0.047 108.624 108.800 -0.215 0.000 3.088 104 G HA2 0.030 3.993 3.960 0.006 0.000 0.217 104 G HA3 0.030 3.993 3.960 0.006 0.000 0.217 104 G C 0.518 175.113 174.900 -0.509 0.000 1.159 104 G CA -0.152 44.767 45.100 -0.302 0.000 0.760 104 G HN 0.188 nan 8.290 nan 0.000 0.550 105 L N 1.934 122.845 121.223 -0.519 0.000 2.628 105 L HA 0.182 4.525 4.340 0.006 0.000 0.274 105 L C -0.380 176.109 176.870 -0.635 0.000 1.209 105 L CA 0.761 55.132 54.840 -0.782 0.000 0.930 105 L CB 0.091 41.592 42.059 -0.930 0.000 1.183 105 L HN 0.071 nan 8.230 nan 0.000 0.492 106 R N 4.147 124.300 120.500 -0.579 0.000 2.873 106 R HA 0.458 4.801 4.340 0.006 0.000 0.264 106 R C -0.950 175.234 176.300 -0.193 0.000 1.026 106 R CA -1.208 54.664 56.100 -0.380 0.000 1.002 106 R CB 1.357 31.270 30.300 -0.644 0.000 1.174 106 R HN 0.514 nan 8.270 nan 0.000 0.488 107 L N 3.795 124.921 121.223 -0.161 0.000 2.283 107 L HA 0.379 4.722 4.340 0.006 0.000 0.287 107 L C -2.226 174.464 176.870 -0.300 0.000 1.073 107 L CA -1.856 52.811 54.840 -0.290 0.000 0.822 107 L CB 0.646 42.439 42.059 -0.442 0.000 1.186 107 L HN 0.318 nan 8.230 nan 0.000 0.436 108 P HA 0.216 nan 4.420 nan 0.000 0.269 108 P C 0.160 177.233 177.300 -0.378 0.000 1.252 108 P CA -0.019 62.787 63.100 -0.489 0.000 0.780 108 P CB 0.731 31.852 31.700 -0.966 0.000 0.829 109 G N 2.460 111.063 108.800 -0.329 0.000 2.783 109 G HA2 0.478 4.442 3.960 0.006 0.000 0.182 109 G HA3 0.478 4.442 3.960 0.006 0.000 0.182 109 G C -0.301 174.428 174.900 -0.284 0.000 1.516 109 G CA -0.046 44.880 45.100 -0.290 0.000 1.079 109 G HN 0.684 nan 8.290 nan 0.000 0.573 110 C N -3.919 115.229 119.300 -0.252 0.000 3.332 110 C HA 0.684 5.148 4.460 0.006 0.000 0.329 110 C C 0.886 175.769 174.990 -0.179 0.000 1.434 110 C CA -0.313 58.572 59.018 -0.221 0.000 1.314 110 C CB 1.188 28.799 27.740 -0.215 0.000 1.664 110 C HN 0.599 nan 8.230 nan 0.000 0.457 111 V N 0.723 120.553 119.914 -0.141 0.000 3.565 111 V HA 0.270 4.394 4.120 0.006 0.000 0.260 111 V C -0.079 175.987 176.094 -0.047 0.000 1.231 111 V CA 2.034 64.283 62.300 -0.085 0.000 1.100 111 V CB -0.167 31.628 31.823 -0.047 0.000 0.807 111 V HN 0.993 nan 8.190 nan 0.000 0.454 112 D N -2.073 118.290 120.400 -0.062 0.000 2.931 112 D HA 0.465 5.109 4.640 0.006 0.000 0.215 112 D C 0.604 176.914 176.300 0.016 0.000 1.297 112 D CA 0.313 54.314 54.000 0.001 0.000 0.892 112 D CB 1.735 42.550 40.800 0.025 0.000 1.642 112 D HN 0.013 nan 8.370 nan 0.000 0.560 113 A N 3.229 126.108 122.820 0.099 0.000 1.908 113 A HA -0.115 4.208 4.320 0.006 0.000 0.218 113 A C 1.899 179.669 177.584 0.310 0.000 1.181 113 A CA 1.355 53.501 52.037 0.181 0.000 0.627 113 A CB -0.815 18.378 19.000 0.321 0.000 0.818 113 A HN 0.638 nan 8.150 nan 0.000 0.445 114 F N 0.860 120.893 119.950 0.139 0.000 2.095 114 F HA -0.182 4.351 4.527 0.010 0.000 0.298 114 F C 2.183 178.017 175.800 0.056 0.000 1.104 114 F CA 2.180 60.250 58.000 0.117 0.000 1.232 114 F CB -0.516 38.545 39.000 0.103 0.000 0.987 114 F HN 0.472 nan 8.300 nan 0.000 0.475 115 E N -0.311 119.763 120.200 -0.210 0.000 2.070 115 E HA -0.357 3.996 4.350 0.006 0.000 0.197 115 E C 2.230 178.563 176.600 -0.444 0.000 1.004 115 E CA 1.604 57.602 56.400 -0.669 0.000 0.805 115 E CB -0.343 28.813 29.700 -0.906 0.000 0.744 115 E HN 0.451 nan 8.360 nan 0.000 0.451 116 Q N -0.048 119.623 119.800 -0.216 0.000 2.226 116 Q HA -0.073 4.270 4.340 0.006 0.000 0.204 116 Q C 1.835 177.869 176.000 0.057 0.000 0.975 116 Q CA 1.754 57.499 55.803 -0.096 0.000 0.866 116 Q CB -0.622 28.030 28.738 -0.143 0.000 0.915 116 Q HN 0.395 nan 8.270 nan 0.000 0.440 117 G N -0.821 108.024 108.800 0.075 0.000 2.404 117 G HA2 -0.191 3.772 3.960 0.006 0.000 0.215 117 G HA3 -0.191 3.772 3.960 0.006 0.000 0.215 117 G C 1.420 176.257 174.900 -0.106 0.000 1.174 117 G CA 0.933 45.995 45.100 -0.062 0.000 0.780 117 G HN 0.299 nan 8.290 nan 0.000 0.537 118 V N 0.796 120.574 119.914 -0.227 0.000 2.287 118 V HA -0.210 3.913 4.120 0.006 0.000 0.248 118 V C 2.935 179.063 176.094 0.057 0.000 1.053 118 V CA 2.152 64.391 62.300 -0.103 0.000 1.027 118 V CB -0.537 31.244 31.823 -0.070 0.000 0.646 118 V HN 0.303 nan 8.190 nan 0.000 0.447 119 R N 0.005 120.548 120.500 0.071 0.000 2.083 119 R HA -0.153 4.190 4.340 0.006 0.000 0.237 119 R C 2.473 178.882 176.300 0.183 0.000 1.137 119 R CA 1.547 57.727 56.100 0.134 0.000 0.951 119 R CB -0.668 29.687 30.300 0.090 0.000 0.851 119 R HN 0.547 nan 8.270 nan 0.000 0.434 120 A N 1.207 124.146 122.820 0.198 0.000 1.883 120 A HA -0.174 4.149 4.320 0.006 0.000 0.217 120 A C 2.161 179.915 177.584 0.283 0.000 1.186 120 A CA 1.369 53.590 52.037 0.307 0.000 0.624 120 A CB -0.524 18.627 19.000 0.250 0.000 0.822 120 A HN 0.200 nan 8.150 nan 0.000 0.444 121 I N -0.431 120.240 120.570 0.169 0.000 2.179 121 I HA -0.236 3.937 4.170 0.006 0.000 0.242 121 I C 2.166 178.359 176.117 0.127 0.000 1.088 121 I CA 1.156 62.543 61.300 0.144 0.000 1.357 121 I CB -0.291 37.758 38.000 0.082 0.000 1.051 121 I HN 0.261 nan 8.210 nan 0.000 0.409 122 L N 0.381 121.669 121.223 0.109 0.000 2.456 122 L HA -0.073 4.271 4.340 0.006 0.000 0.224 122 L C 2.345 179.258 176.870 0.071 0.000 1.148 122 L CA 0.864 55.751 54.840 0.078 0.000 0.825 122 L CB -0.773 41.334 42.059 0.081 0.000 0.937 122 L HN 0.320 nan 8.230 nan 0.000 0.450 123 G N -1.106 107.772 108.800 0.131 0.000 2.712 123 G HA2 -0.064 3.899 3.960 0.006 0.000 0.212 123 G HA3 -0.064 3.899 3.960 0.006 0.000 0.212 123 G C 0.644 175.552 174.900 0.013 0.000 1.142 123 G CA -0.341 44.827 45.100 0.114 0.000 0.789 123 G HN 0.333 nan 8.290 nan 0.000 0.535 124 Q N -0.197 119.610 119.800 0.012 0.000 2.263 124 Q HA 0.306 4.649 4.340 0.006 0.000 0.289 124 Q C 0.820 176.664 176.000 -0.260 0.000 1.061 124 Q CA 0.016 55.692 55.803 -0.213 0.000 0.927 124 Q CB 1.098 29.791 28.738 -0.075 0.000 1.154 124 Q HN 0.196 nan 8.270 nan 0.000 0.378 125 L N 2.067 123.042 121.223 -0.413 0.000 3.370 125 L HA -0.350 3.993 4.340 0.006 0.000 0.308 125 L C 0.380 177.080 176.870 -0.282 0.000 4.222 125 L CA 2.199 56.836 54.840 -0.340 0.000 1.163 125 L CB -1.727 40.190 42.059 -0.237 0.000 3.373 125 L HN 0.612 nan 8.230 nan 0.000 0.809 126 V N 0.218 120.013 119.914 -0.198 0.000 3.484 126 V HA 0.410 4.533 4.120 0.006 0.000 0.304 126 V C 1.157 177.152 176.094 -0.165 0.000 1.116 126 V CA -0.013 62.193 62.300 -0.156 0.000 1.187 126 V CB 0.404 32.165 31.823 -0.104 0.000 1.062 126 V HN 1.084 nan 8.190 nan 0.000 0.489 127 S N 1.188 116.806 115.700 -0.137 0.000 2.634 127 S HA 0.317 4.790 4.470 0.006 0.000 0.261 127 S C 0.904 175.434 174.600 -0.116 0.000 1.271 127 S CA 0.009 58.130 58.200 -0.132 0.000 0.985 127 S CB 1.175 64.309 63.200 -0.109 0.000 0.968 127 S HN 0.875 nan 8.310 nan 0.000 0.568 128 V N 1.358 121.196 119.914 -0.126 0.000 2.295 128 V HA -0.145 3.978 4.120 0.006 0.000 0.246 128 V C 3.002 179.041 176.094 -0.092 0.000 1.049 128 V CA 2.344 64.570 62.300 -0.124 0.000 1.024 128 V CB -1.772 29.948 31.823 -0.170 0.000 0.648 128 V HN 1.000 nan 8.190 nan 0.000 0.447 129 A N -0.671 122.098 122.820 -0.085 0.000 1.933 129 A HA -0.271 4.053 4.320 0.006 0.000 0.218 129 A C 2.138 179.691 177.584 -0.051 0.000 1.175 129 A CA 2.420 54.419 52.037 -0.064 0.000 0.628 129 A CB -0.517 18.448 19.000 -0.059 0.000 0.814 129 A HN 0.487 nan 8.150 nan 0.000 0.444 130 M N 0.121 119.687 119.600 -0.057 0.000 2.156 130 M HA 0.122 4.606 4.480 0.006 0.000 0.264 130 M C 2.131 178.410 176.300 -0.035 0.000 1.067 130 M CA 1.492 56.763 55.300 -0.048 0.000 1.131 130 M CB -0.821 31.743 32.600 -0.059 0.000 1.368 130 M HN 0.340 nan 8.290 nan 0.000 0.416 131 A N 0.057 122.854 122.820 -0.038 0.000 1.883 131 A HA 0.000 4.324 4.320 0.006 0.000 0.217 131 A C 2.410 179.999 177.584 0.009 0.000 1.186 131 A CA 2.351 54.382 52.037 -0.011 0.000 0.624 131 A CB -1.545 17.450 19.000 -0.008 0.000 0.822 131 A HN 0.645 nan 8.150 nan 0.000 0.444 132 A N -0.244 122.573 122.820 -0.004 0.000 1.865 132 A HA -0.222 4.101 4.320 0.006 0.000 0.217 132 A C 2.154 179.745 177.584 0.011 0.000 1.191 132 A CA 2.243 54.287 52.037 0.011 0.000 0.623 132 A CB -0.536 18.459 19.000 -0.009 0.000 0.826 132 A HN 0.563 nan 8.150 nan 0.000 0.444 133 K N -1.018 119.378 120.400 -0.007 0.000 2.097 133 K HA -0.120 4.204 4.320 0.006 0.000 0.206 133 K C 1.854 178.449 176.600 -0.008 0.000 1.049 133 K CA 1.368 57.648 56.287 -0.010 0.000 0.933 133 K CB -0.253 32.235 32.500 -0.020 0.000 0.717 133 K HN 0.318 nan 8.250 nan 0.000 0.442 134 L N 0.947 122.168 121.223 -0.004 0.000 2.056 134 L HA -0.122 4.222 4.340 0.006 0.000 0.207 134 L C 1.907 178.782 176.870 0.008 0.000 1.078 134 L CA 1.953 56.793 54.840 0.000 0.000 0.749 134 L CB -0.780 41.280 42.059 0.002 0.000 0.901 134 L HN 0.180 nan 8.230 nan 0.000 0.433 135 T N -0.263 114.307 114.554 0.026 0.000 2.788 135 T HA -0.126 4.227 4.350 0.006 0.000 0.268 135 T C 1.922 176.614 174.700 -0.014 0.000 1.044 135 T CA 1.154 63.275 62.100 0.035 0.000 1.139 135 T CB -0.498 68.440 68.868 0.118 0.000 0.867 135 T HN 0.489 nan 8.240 nan 0.000 0.454 136 A N 2.056 124.876 122.820 -0.001 0.000 1.940 136 A HA -0.146 4.177 4.320 0.006 0.000 0.219 136 A C 2.381 179.939 177.584 -0.042 0.000 1.176 136 A CA 1.312 53.339 52.037 -0.017 0.000 0.631 136 A CB -0.469 18.527 19.000 -0.007 0.000 0.814 136 A HN 0.421 nan 8.150 nan 0.000 0.446 137 R N -0.785 119.693 120.500 -0.037 0.000 2.148 137 R HA -0.033 4.311 4.340 0.006 0.000 0.227 137 R C 1.912 178.174 176.300 -0.064 0.000 1.103 137 R CA 1.260 57.331 56.100 -0.049 0.000 0.983 137 R CB -0.425 29.854 30.300 -0.036 0.000 0.874 137 R HN 0.422 nan 8.270 nan 0.000 0.451 138 V N 0.901 120.788 119.914 -0.046 0.000 2.379 138 V HA -0.150 3.973 4.120 0.006 0.000 0.245 138 V C 2.440 178.498 176.094 -0.061 0.000 1.044 138 V CA 1.801 64.099 62.300 -0.005 0.000 1.036 138 V CB -0.489 31.339 31.823 0.008 0.000 0.664 138 V HN 0.342 nan 8.190 nan 0.000 0.453 139 A N -0.450 122.274 122.820 -0.160 0.000 1.902 139 A HA -0.290 4.033 4.320 0.006 0.000 0.217 139 A C 2.154 179.685 177.584 -0.089 0.000 1.181 139 A CA 2.112 54.040 52.037 -0.182 0.000 0.623 139 A CB -0.527 18.359 19.000 -0.190 0.000 0.818 139 A HN 0.513 nan 8.150 nan 0.000 0.443 140 Q N -1.074 118.675 119.800 -0.085 0.000 2.224 140 Q HA -0.059 4.284 4.340 0.006 0.000 0.203 140 Q C 1.719 177.644 176.000 -0.124 0.000 0.970 140 Q CA 1.404 57.160 55.803 -0.078 0.000 0.865 140 Q CB -0.257 28.440 28.738 -0.069 0.000 0.922 140 Q HN 0.568 nan 8.270 nan 0.000 0.445 141 L N -1.583 119.514 121.223 -0.210 0.000 2.298 141 L HA 0.079 4.423 4.340 0.006 0.000 0.209 141 L C 0.654 177.219 176.870 -0.508 0.000 1.084 141 L CA 1.367 55.958 54.840 -0.415 0.000 0.816 141 L CB 0.064 41.736 42.059 -0.644 0.000 0.967 141 L HN 0.199 nan 8.230 nan 0.000 0.460 142 Y N -1.094 119.184 120.300 -0.037 0.000 2.432 142 Y HA 0.491 5.038 4.550 -0.005 0.000 0.252 142 Y C 1.492 177.384 175.900 -0.012 0.000 1.097 142 Y CA -0.433 57.655 58.100 -0.019 0.000 1.250 142 Y CB -0.523 37.928 38.460 -0.014 0.000 1.245 142 Y HN 0.042 nan 8.280 nan 0.000 0.522 143 G N 0.591 109.442 108.800 0.085 0.000 2.667 143 G HA2 0.240 4.203 3.960 0.006 0.000 0.250 143 G HA3 0.240 4.203 3.960 0.006 0.000 0.250 143 G C -0.762 174.184 174.900 0.078 0.000 1.212 143 G CA -0.226 44.916 45.100 0.070 0.000 0.874 143 G HN 0.119 nan 8.290 nan 0.000 0.561 144 E N -0.224 120.032 120.200 0.093 0.000 2.156 144 E HA 0.298 4.651 4.350 0.006 0.000 0.279 144 E C 0.313 176.971 176.600 0.097 0.000 0.965 144 E CA -0.545 55.908 56.400 0.088 0.000 0.789 144 E CB 0.512 30.267 29.700 0.093 0.000 1.098 144 E HN 0.383 nan 8.360 nan 0.000 0.397 145 R N 4.106 124.658 120.500 0.086 0.000 2.357 145 R HA 0.324 4.667 4.340 0.006 0.000 0.296 145 R C -0.167 176.207 176.300 0.123 0.000 1.052 145 R CA -0.643 55.520 56.100 0.104 0.000 0.988 145 R CB 0.596 30.943 30.300 0.078 0.000 1.025 145 R HN 0.525 nan 8.270 nan 0.000 0.469 146 L N 2.971 124.298 121.223 0.173 0.000 2.313 146 L HA 0.052 4.395 4.340 0.006 0.000 0.282 146 L C 0.821 177.794 176.870 0.171 0.000 1.092 146 L CA -0.111 54.849 54.840 0.200 0.000 0.831 146 L CB 0.883 43.124 42.059 0.304 0.000 1.159 146 L HN 0.586 nan 8.230 nan 0.000 0.442 147 D N 1.028 121.497 120.400 0.116 0.000 2.182 147 D HA -0.164 4.479 4.640 0.006 0.000 0.201 147 D C 0.977 177.287 176.300 0.017 0.000 0.986 147 D CA 1.480 55.517 54.000 0.062 0.000 0.847 147 D CB 0.204 41.029 40.800 0.043 0.000 0.942 147 D HN 0.591 nan 8.370 nan 0.000 0.467 148 D N -1.717 118.689 120.400 0.009 0.000 2.339 148 D HA 0.098 4.741 4.640 0.006 0.000 0.217 148 D C -0.419 175.499 176.300 -0.636 0.000 1.050 148 D CA 0.248 54.096 54.000 -0.253 0.000 0.856 148 D CB 0.276 40.920 40.800 -0.259 0.000 0.922 148 D HN 0.162 nan 8.370 nan 0.000 0.518 149 F N -1.009 119.002 119.950 0.102 0.000 2.946 149 F HA 0.266 4.793 4.527 -0.000 0.000 0.375 149 F C -2.065 173.819 175.800 0.140 0.000 1.320 149 F CA -1.690 56.403 58.000 0.155 0.000 1.181 149 F CB 1.745 40.898 39.000 0.254 0.000 2.051 149 F HN -0.202 nan 8.300 nan 0.000 0.622 150 P HA -0.216 nan 4.420 nan 0.000 0.222 150 P C 1.308 178.664 177.300 0.093 0.000 1.142 150 P CA 1.381 64.546 63.100 0.108 0.000 0.788 150 P CB 0.207 31.936 31.700 0.048 0.000 0.767 151 E N -2.315 117.943 120.200 0.097 0.000 2.318 151 E HA -0.096 4.258 4.350 0.006 0.000 0.193 151 E C 0.046 176.577 176.600 -0.115 0.000 0.998 151 E CA 0.474 56.849 56.400 -0.043 0.000 0.859 151 E CB -0.633 28.993 29.700 -0.124 0.000 0.812 151 E HN 0.171 nan 8.360 nan 0.000 0.492 152 Y N 0.340 120.711 120.300 0.119 0.000 2.352 152 Y HA 0.494 5.045 4.550 0.003 0.000 0.326 152 Y C -0.173 175.778 175.900 0.085 0.000 1.166 152 Y CA -1.032 57.121 58.100 0.087 0.000 1.182 152 Y CB 1.263 39.765 38.460 0.070 0.000 1.216 152 Y HN 0.040 nan 8.280 nan 0.000 0.474 153 I N 2.123 122.855 120.570 0.270 0.000 2.619 153 I HA 0.413 4.586 4.170 0.006 0.000 0.292 153 I C -1.083 175.143 176.117 0.182 0.000 1.100 153 I CA -0.511 60.894 61.300 0.174 0.000 1.043 153 I CB 0.905 38.964 38.000 0.099 0.000 1.239 153 I HN 0.603 nan 8.210 nan 0.000 0.420 154 C N 5.889 125.284 119.300 0.158 0.000 2.605 154 C HA 0.242 4.705 4.460 0.006 0.000 0.404 154 C C 0.269 175.381 174.990 0.202 0.000 1.284 154 C CA -0.323 58.803 59.018 0.179 0.000 2.199 154 C CB 0.078 27.913 27.740 0.158 0.000 2.647 154 C HN 0.598 nan 8.230 nan 0.000 0.604 155 F N 4.077 124.098 119.950 0.118 0.000 2.529 155 F HA 0.254 4.782 4.527 0.001 0.000 0.365 155 F C -1.609 174.288 175.800 0.162 0.000 1.102 155 F CA -1.214 56.863 58.000 0.130 0.000 1.271 155 F CB 0.347 39.420 39.000 0.120 0.000 1.120 155 F HN 0.475 nan 8.300 nan 0.000 0.579 156 P HA -0.011 nan 4.420 nan 0.000 0.263 156 P C -0.683 176.870 177.300 0.422 0.000 1.175 156 P CA 0.136 63.340 63.100 0.173 0.000 0.761 156 P CB 0.316 32.047 31.700 0.051 0.000 0.794 157 T N 0.773 115.488 114.554 0.269 0.000 2.881 157 T HA 0.343 4.697 4.350 0.006 0.000 0.278 157 T C -1.961 172.749 174.700 0.017 0.000 0.982 157 T CA -1.940 60.268 62.100 0.180 0.000 0.989 157 T CB 0.729 69.638 68.868 0.068 0.000 1.058 157 T HN 0.101 nan 8.240 nan 0.000 0.529 158 P HA -0.103 nan 4.420 nan 0.000 0.219 158 P C 1.882 179.048 177.300 -0.222 0.000 1.150 158 P CA 0.826 63.584 63.100 -0.570 0.000 0.814 158 P CB 0.011 31.233 31.700 -0.797 0.000 0.787 159 Q N -0.269 119.443 119.800 -0.147 0.000 2.135 159 Q HA -0.158 4.185 4.340 0.006 0.000 0.204 159 Q C 1.942 177.905 176.000 -0.062 0.000 0.981 159 Q CA 1.540 57.290 55.803 -0.088 0.000 0.856 159 Q CB -0.931 27.773 28.738 -0.056 0.000 0.902 159 Q HN 0.222 nan 8.270 nan 0.000 0.425 160 R N 0.766 121.242 120.500 -0.040 0.000 2.062 160 R HA 0.159 4.502 4.340 0.006 0.000 0.226 160 R C 2.513 178.709 176.300 -0.174 0.000 1.125 160 R CA 0.731 56.806 56.100 -0.042 0.000 0.966 160 R CB -0.708 29.619 30.300 0.044 0.000 0.861 160 R HN 0.205 nan 8.270 nan 0.000 0.433 161 L N -0.020 121.102 121.223 -0.169 0.000 2.131 161 L HA -0.101 4.242 4.340 0.006 0.000 0.210 161 L C 2.213 178.994 176.870 -0.149 0.000 1.092 161 L CA 1.214 55.912 54.840 -0.236 0.000 0.759 161 L CB -0.491 41.583 42.059 0.025 0.000 0.903 161 L HN 0.249 nan 8.230 nan 0.000 0.435 162 A N -0.182 122.578 122.820 -0.099 0.000 1.969 162 A HA -0.051 4.272 4.320 0.006 0.000 0.218 162 A C 2.295 179.833 177.584 -0.077 0.000 1.169 162 A CA 1.521 53.508 52.037 -0.082 0.000 0.635 162 A CB -0.393 18.552 19.000 -0.093 0.000 0.810 162 A HN 0.386 nan 8.150 nan 0.000 0.445 163 A N -0.837 121.934 122.820 -0.082 0.000 2.275 163 A HA 0.634 4.957 4.320 0.006 0.000 0.212 163 A C 1.263 178.820 177.584 -0.047 0.000 1.201 163 A CA 0.602 52.609 52.037 -0.050 0.000 0.843 163 A CB -0.731 18.253 19.000 -0.028 0.000 0.873 163 A HN 0.896 nan 8.150 nan 0.000 0.492 164 A N 0.549 123.298 122.820 -0.118 0.000 2.466 164 A HA 0.349 4.673 4.320 0.006 0.000 0.238 164 A C -0.040 177.544 177.584 0.000 0.000 1.074 164 A CA 0.226 52.200 52.037 -0.104 0.000 0.774 164 A CB -0.086 18.688 19.000 -0.377 0.000 1.015 164 A HN 0.412 nan 8.150 nan 0.000 0.498 165 D N 1.738 122.185 120.400 0.079 0.000 2.295 165 D HA 0.387 5.030 4.640 0.006 0.000 0.248 165 D C -1.756 174.585 176.300 0.069 0.000 1.154 165 D CA -1.669 52.371 54.000 0.067 0.000 0.857 165 D CB 1.079 41.926 40.800 0.077 0.000 1.117 165 D HN 0.109 nan 8.370 nan 0.000 0.468 166 P HA -0.200 nan 4.420 nan 0.000 0.216 166 P C 1.025 178.354 177.300 0.047 0.000 1.154 166 P CA 1.180 64.304 63.100 0.040 0.000 0.865 166 P CB 0.240 31.957 31.700 0.028 0.000 0.789 167 Q N -1.078 118.747 119.800 0.042 0.000 2.224 167 Q HA -0.014 4.329 4.340 0.006 0.000 0.203 167 Q C 2.128 178.156 176.000 0.046 0.000 0.970 167 Q CA 1.519 57.344 55.803 0.036 0.000 0.865 167 Q CB -1.135 27.619 28.738 0.026 0.000 0.922 167 Q HN 0.144 nan 8.270 nan 0.000 0.445 168 A N -0.249 122.613 122.820 0.070 0.000 1.898 168 A HA -0.128 4.195 4.320 0.006 0.000 0.216 168 A C 1.967 179.606 177.584 0.092 0.000 1.181 168 A CA 1.069 53.153 52.037 0.078 0.000 0.620 168 A CB -0.625 18.451 19.000 0.127 0.000 0.819 168 A HN 0.385 nan 8.150 nan 0.000 0.442 169 L N -0.593 120.710 121.223 0.133 0.000 2.056 169 L HA -0.181 4.162 4.340 0.006 0.000 0.207 169 L C 2.612 179.523 176.870 0.068 0.000 1.078 169 L CA 1.844 56.762 54.840 0.130 0.000 0.749 169 L CB -0.355 41.779 42.059 0.124 0.000 0.901 169 L HN 0.461 nan 8.230 nan 0.000 0.433 170 K N 0.500 120.930 120.400 0.050 0.000 2.032 170 K HA -0.228 4.095 4.320 0.006 0.000 0.209 170 K C 2.074 178.685 176.600 0.019 0.000 1.048 170 K CA 1.497 57.801 56.287 0.029 0.000 0.927 170 K CB -0.162 32.352 32.500 0.022 0.000 0.712 170 K HN 0.278 nan 8.250 nan 0.000 0.441 171 A N 1.154 123.985 122.820 0.019 0.000 2.076 171 A HA -0.115 4.209 4.320 0.006 0.000 0.220 171 A C 1.884 179.467 177.584 -0.001 0.000 1.160 171 A CA 1.177 53.218 52.037 0.005 0.000 0.653 171 A CB -0.532 18.469 19.000 0.002 0.000 0.801 171 A HN 0.369 nan 8.150 nan 0.000 0.455 172 L N -1.363 119.863 121.223 0.005 0.000 2.610 172 L HA 0.149 4.492 4.340 0.006 0.000 0.232 172 L C 1.422 178.289 176.870 -0.005 0.000 1.149 172 L CA 0.559 55.397 54.840 -0.004 0.000 0.872 172 L CB -0.379 41.683 42.059 0.005 0.000 0.992 172 L HN 0.594 nan 8.230 nan 0.000 0.447 173 G N 1.057 109.855 108.800 -0.003 0.000 2.181 173 G HA2 -0.185 3.779 3.960 0.006 0.000 0.152 173 G HA3 -0.185 3.779 3.960 0.006 0.000 0.152 173 G C -0.110 174.785 174.900 -0.007 0.000 1.026 173 G CA 0.085 45.180 45.100 -0.009 0.000 0.699 173 G HN 0.314 nan 8.290 nan 0.000 0.497 174 M N -1.758 117.842 119.600 0.001 0.000 2.501 174 M HA 0.817 5.300 4.480 0.006 0.000 0.293 174 M C -3.027 173.274 176.300 0.002 0.000 1.192 174 M CA -2.368 52.933 55.300 0.001 0.000 0.886 174 M CB 1.802 34.410 32.600 0.013 0.000 1.710 174 M HN -0.110 nan 8.290 nan 0.000 0.457 175 P HA 0.046 nan 4.420 nan 0.000 0.270 175 P C 0.380 177.684 177.300 0.006 0.000 1.227 175 P CA -0.511 62.587 63.100 -0.003 0.000 0.788 175 P CB 0.519 32.213 31.700 -0.010 0.000 0.926 176 L N 2.220 123.447 121.223 0.006 0.000 2.093 176 L HA -0.176 4.167 4.340 0.006 0.000 0.208 176 L C 2.152 179.030 176.870 0.014 0.000 1.085 176 L CA 1.871 56.718 54.840 0.012 0.000 0.755 176 L CB -1.071 40.993 42.059 0.009 0.000 0.904 176 L HN 0.346 nan 8.230 nan 0.000 0.435 177 K N -0.943 119.462 120.400 0.008 0.000 2.097 177 K HA -0.250 4.073 4.320 0.006 0.000 0.206 177 K C 2.276 178.886 176.600 0.017 0.000 1.049 177 K CA 1.786 58.079 56.287 0.009 0.000 0.933 177 K CB -0.489 32.013 32.500 0.003 0.000 0.717 177 K HN 0.190 nan 8.250 nan 0.000 0.442 178 R N 0.648 121.159 120.500 0.018 0.000 2.153 178 R HA 0.069 4.413 4.340 0.006 0.000 0.218 178 R C 2.194 178.517 176.300 0.038 0.000 1.072 178 R CA 1.104 57.221 56.100 0.028 0.000 0.990 178 R CB -0.246 30.066 30.300 0.020 0.000 0.889 178 R HN 0.384 nan 8.270 nan 0.000 0.452 179 A N 0.539 123.380 122.820 0.035 0.000 1.929 179 A HA -0.111 4.212 4.320 0.006 0.000 0.216 179 A C 1.789 179.399 177.584 0.043 0.000 1.176 179 A CA 1.351 53.413 52.037 0.042 0.000 0.628 179 A CB -0.297 18.727 19.000 0.041 0.000 0.816 179 A HN 0.443 nan 8.150 nan 0.000 0.444 180 E N -0.117 120.106 120.200 0.039 0.000 2.204 180 E HA -0.036 4.318 4.350 0.006 0.000 0.194 180 E C 2.220 178.862 176.600 0.070 0.000 0.989 180 E CA 0.703 57.130 56.400 0.045 0.000 0.824 180 E CB -0.235 29.483 29.700 0.029 0.000 0.756 180 E HN 0.620 nan 8.360 nan 0.000 0.477 181 A N 1.233 124.091 122.820 0.063 0.000 1.902 181 A HA -0.154 4.170 4.320 0.006 0.000 0.217 181 A C 2.165 179.825 177.584 0.125 0.000 1.181 181 A CA 0.995 53.084 52.037 0.087 0.000 0.623 181 A CB -0.548 18.494 19.000 0.070 0.000 0.818 181 A HN 0.121 nan 8.150 nan 0.000 0.443 182 L N -0.608 120.671 121.223 0.094 0.000 2.027 182 L HA -0.165 4.178 4.340 0.006 0.000 0.206 182 L C 2.509 179.450 176.870 0.119 0.000 1.074 182 L CA 1.343 56.242 54.840 0.098 0.000 0.745 182 L CB -0.576 41.521 42.059 0.063 0.000 0.898 182 L HN 0.359 nan 8.230 nan 0.000 0.433 183 I N -0.730 119.887 120.570 0.078 0.000 2.264 183 I HA -0.358 3.816 4.170 0.006 0.000 0.248 183 I C 2.588 178.736 176.117 0.051 0.000 1.111 183 I CA 1.570 62.898 61.300 0.046 0.000 1.382 183 I CB -0.430 37.581 38.000 0.020 0.000 1.060 183 I HN 0.335 nan 8.210 nan 0.000 0.418 184 H N 0.728 119.797 119.070 -0.002 0.000 2.389 184 H HA -0.169 4.392 4.556 0.008 0.000 0.299 184 H C 2.009 177.315 175.328 -0.037 0.000 1.081 184 H CA 1.429 57.444 56.048 -0.056 0.000 1.345 184 H CB 0.085 29.793 29.762 -0.091 0.000 1.393 184 H HN 0.177 nan 8.280 nan 0.000 0.520 185 L N 0.356 121.697 121.223 0.197 0.000 2.083 185 L HA -0.034 4.309 4.340 0.006 0.000 0.209 185 L C 2.423 179.454 176.870 0.268 0.000 1.083 185 L CA 1.819 56.827 54.840 0.281 0.000 0.752 185 L CB -1.018 41.220 42.059 0.299 0.000 0.899 185 L HN 0.394 nan 8.230 nan 0.000 0.433 186 A N -0.449 122.529 122.820 0.265 0.000 1.902 186 A HA -0.257 4.066 4.320 0.006 0.000 0.217 186 A C 2.115 179.644 177.584 -0.092 0.000 1.181 186 A CA 2.111 54.222 52.037 0.123 0.000 0.623 186 A CB -0.999 18.064 19.000 0.106 0.000 0.818 186 A HN 0.636 nan 8.150 nan 0.000 0.443 187 N N -0.033 118.590 118.700 -0.128 0.000 2.166 187 N HA -0.055 4.688 4.740 0.006 0.000 0.186 187 N C 1.851 177.238 175.510 -0.206 0.000 1.019 187 N CA 1.293 54.225 53.050 -0.196 0.000 0.856 187 N CB -0.249 38.076 38.487 -0.269 0.000 0.993 187 N HN 0.501 nan 8.380 nan 0.000 0.426 188 A N 0.797 123.482 122.820 -0.226 0.000 1.898 188 A HA 0.021 4.344 4.320 0.006 0.000 0.216 188 A C 2.280 179.864 177.584 0.001 0.000 1.181 188 A CA 1.643 53.609 52.037 -0.118 0.000 0.620 188 A CB -0.968 18.024 19.000 -0.014 0.000 0.819 188 A HN 0.330 nan 8.150 nan 0.000 0.442 189 A N -0.282 122.545 122.820 0.011 0.000 1.933 189 A HA -0.049 4.274 4.320 0.006 0.000 0.218 189 A C 2.170 179.699 177.584 -0.091 0.000 1.175 189 A CA 1.488 53.510 52.037 -0.026 0.000 0.628 189 A CB -0.571 18.322 19.000 -0.178 0.000 0.814 189 A HN 0.479 nan 8.150 nan 0.000 0.444 190 L N -1.041 120.102 121.223 -0.133 0.000 2.056 190 L HA -0.172 4.172 4.340 0.006 0.000 0.207 190 L C 2.604 179.433 176.870 -0.069 0.000 1.078 190 L CA 1.820 56.592 54.840 -0.114 0.000 0.749 190 L CB -0.435 41.552 42.059 -0.121 0.000 0.901 190 L HN 0.588 nan 8.230 nan 0.000 0.433 191 E N 0.003 120.166 120.200 -0.063 0.000 2.418 191 E HA -0.094 4.259 4.350 0.006 0.000 0.197 191 E C 1.285 177.880 176.600 -0.008 0.000 1.026 191 E CA 0.615 56.990 56.400 -0.040 0.000 0.862 191 E CB 0.122 29.789 29.700 -0.055 0.000 0.799 191 E HN 0.489 nan 8.360 nan 0.000 0.518 192 G N -0.061 108.744 108.800 0.008 0.000 2.141 192 G HA2 -0.255 3.708 3.960 0.006 0.000 0.242 192 G HA3 -0.255 3.708 3.960 0.006 0.000 0.242 192 G C 0.831 175.775 174.900 0.073 0.000 0.982 192 G CA 0.620 45.742 45.100 0.036 0.000 0.662 192 G HN 0.338 nan 8.290 nan 0.000 0.527 193 T N -0.364 114.247 114.554 0.096 0.000 3.081 193 T HA 0.242 4.595 4.350 0.006 0.000 0.255 193 T C 0.826 175.682 174.700 0.260 0.000 1.113 193 T CA 0.819 63.018 62.100 0.164 0.000 1.082 193 T CB 0.109 69.073 68.868 0.159 0.000 0.939 193 T HN 0.381 nan 8.240 nan 0.000 0.506 194 L N 3.345 124.717 121.223 0.248 0.000 2.255 194 L HA 0.416 4.760 4.340 0.006 0.000 0.289 194 L C -2.647 174.407 176.870 0.306 0.000 1.046 194 L CA -2.580 52.435 54.840 0.291 0.000 0.816 194 L CB 0.685 42.919 42.059 0.290 0.000 1.197 194 L HN -0.215 nan 8.230 nan 0.000 0.427 195 P HA 0.101 nan 4.420 nan 0.000 0.264 195 P C 0.323 177.915 177.300 0.487 0.000 1.229 195 P CA 0.140 63.425 63.100 0.308 0.000 0.780 195 P CB 0.449 32.249 31.700 0.166 0.000 0.808 196 M N 0.744 120.507 119.600 0.272 0.000 2.556 196 M HA 0.074 4.557 4.480 0.006 0.000 0.245 196 M C 0.791 177.198 176.300 0.177 0.000 1.128 196 M CA 0.871 56.333 55.300 0.270 0.000 1.069 196 M CB -0.373 32.329 32.600 0.170 0.000 1.469 196 M HN 0.238 nan 8.290 nan 0.000 0.494 197 T N 0.137 114.706 114.554 0.024 0.000 2.903 197 T HA 0.489 4.842 4.350 0.006 0.000 0.299 197 T C -0.719 173.717 174.700 -0.441 0.000 1.093 197 T CA -0.633 61.405 62.100 -0.102 0.000 1.002 197 T CB 1.882 70.706 68.868 -0.074 0.000 1.127 197 T HN 0.149 nan 8.240 nan 0.000 0.488 198 I N 6.221 126.532 120.570 -0.433 0.000 2.828 198 I HA 0.180 4.353 4.170 0.006 0.000 0.292 198 I C -1.639 174.154 176.117 -0.541 0.000 1.206 198 I CA -1.156 59.768 61.300 -0.628 0.000 1.420 198 I CB 0.778 38.636 38.000 -0.237 0.000 1.368 198 I HN 0.482 nan 8.210 nan 0.000 0.556 199 P HA 0.176 nan 4.420 nan 0.000 0.279 199 P C 0.483 177.619 177.300 -0.274 0.000 1.252 199 P CA -0.441 62.399 63.100 -0.434 0.000 0.811 199 P CB 1.088 32.496 31.700 -0.487 0.000 1.035 200 G N 0.512 109.206 108.800 -0.176 0.000 2.448 200 G HA2 -0.162 3.801 3.960 0.006 0.000 0.219 200 G HA3 -0.162 3.801 3.960 0.006 0.000 0.219 200 G C 0.479 175.320 174.900 -0.099 0.000 1.127 200 G CA 0.598 45.627 45.100 -0.117 0.000 0.766 200 G HN 0.593 nan 8.290 nan 0.000 0.552 201 D N 0.399 120.738 120.400 -0.102 0.000 2.434 201 D HA 0.295 4.938 4.640 0.006 0.000 0.275 201 D C 1.546 177.814 176.300 -0.054 0.000 1.172 201 D CA -0.453 53.509 54.000 -0.063 0.000 0.916 201 D CB 1.235 42.011 40.800 -0.041 0.000 1.041 201 D HN -0.044 nan 8.370 nan 0.000 0.501 202 V N 2.582 122.471 119.914 -0.041 0.000 2.546 202 V HA -0.242 3.882 4.120 0.006 0.000 0.254 202 V C 2.284 178.447 176.094 0.115 0.000 1.076 202 V CA 1.580 63.908 62.300 0.048 0.000 1.087 202 V CB -0.311 31.567 31.823 0.090 0.000 0.674 202 V HN 0.402 nan 8.190 nan 0.000 0.470 203 E N -0.372 119.862 120.200 0.058 0.000 2.046 203 E HA -0.172 4.181 4.350 0.006 0.000 0.190 203 E C 2.352 178.989 176.600 0.063 0.000 0.982 203 E CA 0.978 57.414 56.400 0.059 0.000 0.800 203 E CB -0.253 29.466 29.700 0.031 0.000 0.756 203 E HN 0.411 nan 8.360 nan 0.000 0.449 204 Q N -0.089 119.736 119.800 0.043 0.000 2.046 204 Q HA -0.068 4.275 4.340 0.006 0.000 0.200 204 Q C 2.080 178.122 176.000 0.069 0.000 0.975 204 Q CA 1.539 57.367 55.803 0.042 0.000 0.836 204 Q CB -0.519 28.231 28.738 0.020 0.000 0.896 204 Q HN 0.315 nan 8.270 nan 0.000 0.428 205 A N 0.762 123.629 122.820 0.079 0.000 1.873 205 A HA -0.232 4.092 4.320 0.006 0.000 0.218 205 A C 2.233 179.965 177.584 0.247 0.000 1.193 205 A CA 2.122 54.249 52.037 0.150 0.000 0.629 205 A CB -0.675 18.368 19.000 0.072 0.000 0.826 205 A HN 0.427 nan 8.150 nan 0.000 0.447 206 M N -1.210 118.546 119.600 0.260 0.000 2.159 206 M HA -0.167 4.316 4.480 0.006 0.000 0.263 206 M C 2.314 178.653 176.300 0.065 0.000 1.063 206 M CA 1.915 57.308 55.300 0.155 0.000 1.110 206 M CB -0.381 32.294 32.600 0.124 0.000 1.374 206 M HN 0.460 nan 8.290 nan 0.000 0.411 207 K N -0.103 120.340 120.400 0.070 0.000 2.063 207 K HA -0.148 4.176 4.320 0.006 0.000 0.208 207 K C 1.757 178.385 176.600 0.047 0.000 1.048 207 K CA 1.748 58.066 56.287 0.051 0.000 0.928 207 K CB -0.023 32.508 32.500 0.052 0.000 0.713 207 K HN 0.267 nan 8.250 nan 0.000 0.442 208 T N 1.671 116.259 114.554 0.057 0.000 2.821 208 T HA -0.068 4.285 4.350 0.006 0.000 0.267 208 T C 1.730 176.424 174.700 -0.010 0.000 1.046 208 T CA 0.803 62.945 62.100 0.069 0.000 1.139 208 T CB -0.022 68.904 68.868 0.095 0.000 0.871 208 T HN 0.162 nan 8.240 nan 0.000 0.454 209 L N 0.771 121.904 121.223 -0.149 0.000 2.083 209 L HA -0.120 4.224 4.340 0.006 0.000 0.209 209 L C 2.727 179.434 176.870 -0.273 0.000 1.083 209 L CA 1.334 55.878 54.840 -0.494 0.000 0.752 209 L CB -0.474 41.349 42.059 -0.393 0.000 0.899 209 L HN 0.329 nan 8.230 nan 0.000 0.433 210 Q N -0.896 118.860 119.800 -0.074 0.000 2.437 210 Q HA -0.158 4.186 4.340 0.006 0.000 0.210 210 Q C 1.979 178.021 176.000 0.071 0.000 0.972 210 Q CA 1.671 57.477 55.803 0.006 0.000 0.903 210 Q CB -0.054 28.699 28.738 0.025 0.000 0.967 210 Q HN 0.620 nan 8.270 nan 0.000 0.486 211 T N -2.342 112.289 114.554 0.128 0.000 3.055 211 T HA 0.000 4.353 4.350 0.006 0.000 0.265 211 T C 0.380 175.222 174.700 0.235 0.000 1.111 211 T CA -0.127 62.074 62.100 0.168 0.000 1.118 211 T CB -0.059 68.920 68.868 0.186 0.000 0.909 211 T HN -0.099 nan 8.240 nan 0.000 0.501 212 F N 4.063 123.985 119.950 -0.047 0.000 2.529 212 F HA 0.359 4.889 4.527 0.004 0.000 0.365 212 F C -1.822 173.867 175.800 -0.185 0.000 1.102 212 F CA -3.188 54.727 58.000 -0.141 0.000 1.271 212 F CB 0.182 39.160 39.000 -0.037 0.000 1.120 212 F HN 0.045 nan 8.300 nan 0.000 0.579 213 P HA 0.157 nan 4.420 nan 0.000 0.271 213 P C 0.637 177.926 177.300 -0.018 0.000 1.216 213 P CA 0.565 63.594 63.100 -0.118 0.000 0.776 213 P CB 0.992 32.566 31.700 -0.209 0.000 0.881 214 G N 2.469 111.277 108.800 0.012 0.000 2.205 214 G HA2 -0.242 3.721 3.960 0.006 0.000 0.261 214 G HA3 -0.242 3.721 3.960 0.006 0.000 0.261 214 G C 0.045 174.983 174.900 0.065 0.000 0.980 214 G CA -0.102 45.021 45.100 0.038 0.000 0.632 214 G HN 0.530 nan 8.290 nan 0.000 0.533 215 I N 1.598 122.211 120.570 0.072 0.000 2.382 215 I HA 0.595 4.769 4.170 0.006 0.000 0.286 215 I C 1.022 177.176 176.117 0.062 0.000 1.002 215 I CA -0.194 61.145 61.300 0.065 0.000 1.135 215 I CB 1.480 39.489 38.000 0.016 0.000 1.288 215 I HN 0.171 nan 8.210 nan 0.000 0.448 216 G N 4.336 113.192 108.800 0.094 0.000 2.828 216 G HA2 0.322 4.286 3.960 0.006 0.000 0.244 216 G HA3 0.322 4.286 3.960 0.006 0.000 0.244 216 G C 0.595 175.560 174.900 0.109 0.000 1.365 216 G CA -0.467 44.691 45.100 0.096 0.000 1.041 216 G HN 0.589 nan 8.290 nan 0.000 0.560 217 R N -1.593 118.979 120.500 0.121 0.000 2.081 217 R HA -0.092 4.251 4.340 0.006 0.000 0.235 217 R C 2.150 178.538 176.300 0.146 0.000 1.131 217 R CA 1.783 57.951 56.100 0.113 0.000 0.960 217 R CB -0.344 30.023 30.300 0.112 0.000 0.856 217 R HN 0.638 nan 8.270 nan 0.000 0.436 218 W N 0.905 122.228 121.300 0.038 0.000 2.332 218 W HA -0.187 4.476 4.660 0.004 0.000 0.321 218 W C 1.998 178.567 176.519 0.083 0.000 1.219 218 W CA 2.349 59.727 57.345 0.054 0.000 1.277 218 W CB -0.752 28.730 29.460 0.038 0.000 1.161 218 W HN -0.024 nan 8.180 nan 0.000 0.476 219 T N 0.822 115.552 114.554 0.293 0.000 2.665 219 T HA -0.281 4.072 4.350 0.006 0.000 0.268 219 T C 1.876 176.545 174.700 -0.052 0.000 1.035 219 T CA 2.324 64.488 62.100 0.107 0.000 1.151 219 T CB -1.089 67.910 68.868 0.219 0.000 0.862 219 T HN 0.303 nan 8.240 nan 0.000 0.438 220 A N 1.633 124.428 122.820 -0.043 0.000 1.930 220 A HA -0.127 4.196 4.320 0.006 0.000 0.217 220 A C 2.181 179.695 177.584 -0.117 0.000 1.175 220 A CA 1.779 53.761 52.037 -0.091 0.000 0.627 220 A CB -0.819 18.140 19.000 -0.069 0.000 0.815 220 A HN 0.620 nan 8.150 nan 0.000 0.443 221 N N -1.968 116.659 118.700 -0.121 0.000 2.080 221 N HA -0.183 4.561 4.740 0.006 0.000 0.189 221 N C 1.779 177.150 175.510 -0.231 0.000 1.036 221 N CA 1.517 54.477 53.050 -0.150 0.000 0.846 221 N CB -0.303 38.104 38.487 -0.134 0.000 1.015 221 N HN 0.552 nan 8.380 nan 0.000 0.423 222 Y N 0.791 120.801 120.300 -0.483 0.000 2.224 222 Y HA -0.202 4.351 4.550 0.005 0.000 0.289 222 Y C 2.019 177.712 175.900 -0.346 0.000 1.146 222 Y CA 1.171 58.969 58.100 -0.504 0.000 1.182 222 Y CB -0.433 37.488 38.460 -0.897 0.000 0.983 222 Y HN 0.066 nan 8.280 nan 0.000 0.524 223 F N 0.175 119.838 119.950 -0.479 0.000 2.146 223 F HA -0.081 4.449 4.527 0.004 0.000 0.298 223 F C 2.291 177.641 175.800 -0.750 0.000 1.096 223 F CA 1.502 59.152 58.000 -0.584 0.000 1.275 223 F CB -0.854 37.820 39.000 -0.544 0.000 1.008 223 F HN 0.013 nan 8.300 nan 0.000 0.480 224 A N 0.619 122.987 122.820 -0.755 0.000 1.902 224 A HA -0.150 4.174 4.320 0.006 0.000 0.217 224 A C 2.291 179.602 177.584 -0.455 0.000 1.181 224 A CA 1.686 53.284 52.037 -0.732 0.000 0.623 224 A CB -1.256 17.597 19.000 -0.245 0.000 0.818 224 A HN 0.581 nan 8.150 nan 0.000 0.443 225 L N -1.244 119.723 121.223 -0.426 0.000 2.017 225 L HA -0.149 4.194 4.340 0.006 0.000 0.208 225 L C 2.683 179.291 176.870 -0.438 0.000 1.073 225 L CA 1.485 56.103 54.840 -0.370 0.000 0.745 225 L CB -0.193 41.661 42.059 -0.341 0.000 0.894 225 L HN 0.252 nan 8.230 nan 0.000 0.432 226 R N -0.679 119.459 120.500 -0.603 0.000 2.090 226 R HA 0.068 4.411 4.340 0.006 0.000 0.219 226 R C 2.104 178.086 176.300 -0.531 0.000 1.100 226 R CA 1.063 56.831 56.100 -0.553 0.000 0.991 226 R CB -0.712 29.189 30.300 -0.665 0.000 0.893 226 R HN 0.504 nan 8.270 nan 0.000 0.443 227 G N -0.558 107.765 108.800 -0.796 0.000 2.464 227 G HA2 -0.163 3.800 3.960 0.006 0.000 0.217 227 G HA3 -0.163 3.800 3.960 0.006 0.000 0.217 227 G C 0.702 175.295 174.900 -0.513 0.000 1.138 227 G CA 0.149 44.722 45.100 -0.878 0.000 0.793 227 G HN 0.277 nan 8.290 nan 0.000 0.539 228 W N -0.607 120.361 121.300 -0.552 0.000 2.998 228 W HA 0.340 5.002 4.660 0.003 0.000 0.336 228 W C 0.699 177.063 176.519 -0.259 0.000 1.112 228 W CA -0.581 56.560 57.345 -0.339 0.000 1.682 228 W CB -0.195 29.095 29.460 -0.284 0.000 1.065 228 W HN 0.239 nan 8.180 nan 0.000 0.570 229 Q N -0.387 119.345 119.800 -0.112 0.000 2.453 229 Q HA -0.160 4.183 4.340 0.006 0.000 0.294 229 Q C 0.263 176.215 176.000 -0.081 0.000 1.295 229 Q CA 0.982 56.699 55.803 -0.144 0.000 0.853 229 Q CB -2.071 26.595 28.738 -0.121 0.000 1.193 229 Q HN 0.153 nan 8.270 nan 0.000 0.461 230 A N 0.566 123.362 122.820 -0.040 0.000 2.454 230 A HA 0.252 4.576 4.320 0.006 0.000 0.260 230 A C 0.957 178.503 177.584 -0.063 0.000 1.106 230 A CA -0.225 51.811 52.037 -0.002 0.000 0.780 230 A CB 0.463 19.506 19.000 0.071 0.000 1.044 230 A HN 0.168 nan 8.150 nan 0.000 0.498 231 K N 1.278 121.668 120.400 -0.017 0.000 2.486 231 K HA -0.011 4.313 4.320 0.006 0.000 0.194 231 K C -0.204 176.424 176.600 0.047 0.000 1.033 231 K CA 0.699 56.992 56.287 0.010 0.000 1.004 231 K CB 0.120 32.803 32.500 0.306 0.000 0.798 231 K HN 0.739 nan 8.250 nan 0.000 0.495 232 D N 0.865 121.265 120.400 -0.000 0.000 2.749 232 D HA 0.089 4.732 4.640 0.006 0.000 0.338 232 D C -1.228 175.088 176.300 0.028 0.000 1.236 232 D CA -0.445 53.560 54.000 0.008 0.000 0.845 232 D CB 0.241 41.000 40.800 -0.069 0.000 1.080 232 D HN -0.127 nan 8.370 nan 0.000 0.497 233 V N -1.160 118.770 119.914 0.027 0.000 2.709 233 V HA 0.723 4.846 4.120 0.006 0.000 0.308 233 V C -0.985 175.154 176.094 0.075 0.000 1.062 233 V CA -0.977 61.346 62.300 0.039 0.000 0.901 233 V CB 1.536 33.344 31.823 -0.024 0.000 1.003 233 V HN 0.033 nan 8.190 nan 0.000 0.425 234 F N 3.925 123.841 119.950 -0.056 0.000 2.541 234 F HA 0.865 5.396 4.527 0.006 0.000 0.331 234 F C -0.457 175.295 175.800 -0.079 0.000 1.057 234 F CA -1.336 56.620 58.000 -0.073 0.000 0.975 234 F CB 2.255 41.253 39.000 -0.004 0.000 1.246 234 F HN 0.472 nan 8.300 nan 0.000 0.484 235 L N 5.871 126.719 121.223 -0.624 0.000 2.679 235 L HA 0.362 4.705 4.340 0.006 0.000 0.238 235 L C -1.793 174.990 176.870 -0.145 0.000 1.330 235 L CA -1.500 53.171 54.840 -0.282 0.000 0.935 235 L CB 0.671 42.569 42.059 -0.269 0.000 1.243 235 L HN 0.335 nan 8.230 nan 0.000 0.484 236 P HA -0.117 nan 4.420 nan 0.000 0.231 236 P C 0.194 177.573 177.300 0.131 0.000 1.158 236 P CA 1.110 64.302 63.100 0.154 0.000 0.763 236 P CB 0.509 32.314 31.700 0.176 0.000 0.805 237 D N -0.523 119.982 120.400 0.177 0.000 2.367 237 D HA -0.002 4.642 4.640 0.006 0.000 0.207 237 D C 0.393 176.878 176.300 0.308 0.000 1.034 237 D CA 0.187 54.325 54.000 0.230 0.000 0.861 237 D CB -0.099 40.865 40.800 0.273 0.000 0.943 237 D HN 0.219 nan 8.370 nan 0.000 0.515 238 D N -0.181 120.443 120.400 0.373 0.000 2.455 238 D HA -0.133 4.511 4.640 0.006 0.000 0.241 238 D C 1.083 177.591 176.300 0.345 0.000 1.138 238 D CA -0.037 54.249 54.000 0.477 0.000 0.877 238 D CB 0.783 41.928 40.800 0.574 0.000 1.187 238 D HN -0.119 nan 8.370 nan 0.000 0.451 239 Y N 3.611 123.986 120.300 0.125 0.000 2.070 239 Y HA -0.188 4.365 4.550 0.006 0.000 0.280 239 Y C 1.815 177.788 175.900 0.121 0.000 1.148 239 Y CA 1.593 59.727 58.100 0.057 0.000 1.125 239 Y CB -0.551 37.881 38.460 -0.047 0.000 0.975 239 Y HN 0.545 nan 8.280 nan 0.000 0.492 240 L N -0.165 121.176 121.223 0.198 0.000 2.131 240 L HA -0.181 4.162 4.340 0.006 0.000 0.210 240 L C 2.012 179.028 176.870 0.243 0.000 1.092 240 L CA 1.494 56.406 54.840 0.120 0.000 0.759 240 L CB -0.935 41.164 42.059 0.067 0.000 0.903 240 L HN 0.284 nan 8.230 nan 0.000 0.435 241 I N -0.289 120.505 120.570 0.375 0.000 2.353 241 I HA -0.215 3.959 4.170 0.006 0.000 0.248 241 I C 2.319 178.679 176.117 0.406 0.000 1.119 241 I CA 1.145 62.677 61.300 0.387 0.000 1.417 241 I CB -0.952 37.196 38.000 0.247 0.000 1.078 241 I HN 0.350 nan 8.210 nan 0.000 0.421 242 K N 0.291 120.833 120.400 0.237 0.000 2.362 242 K HA -0.146 4.178 4.320 0.006 0.000 0.200 242 K C 1.863 178.545 176.600 0.136 0.000 1.046 242 K CA 0.818 57.216 56.287 0.185 0.000 0.952 242 K CB 0.003 32.557 32.500 0.090 0.000 0.753 242 K HN 0.505 nan 8.250 nan 0.000 0.466 243 Q N -0.211 119.624 119.800 0.058 0.000 2.302 243 Q HA 0.044 4.387 4.340 0.006 0.000 0.202 243 Q C 1.776 177.826 176.000 0.083 0.000 0.936 243 Q CA 0.341 56.146 55.803 0.003 0.000 0.886 243 Q CB 0.308 28.983 28.738 -0.105 0.000 0.986 243 Q HN 0.109 nan 8.270 nan 0.000 0.487 244 R N -0.101 120.497 120.500 0.163 0.000 2.236 244 R HA 0.029 4.373 4.340 0.006 0.000 0.208 244 R C -0.009 176.264 176.300 -0.044 0.000 1.036 244 R CA 0.637 56.797 56.100 0.100 0.000 1.001 244 R CB 0.255 30.613 30.300 0.097 0.000 0.896 244 R HN 0.143 nan 8.270 nan 0.000 0.464 245 F N 1.299 121.354 119.950 0.175 0.000 2.449 245 F HA 0.369 4.900 4.527 0.005 0.000 0.344 245 F C -2.164 173.675 175.800 0.065 0.000 1.180 245 F CA -2.886 55.188 58.000 0.123 0.000 1.209 245 F CB 1.077 40.153 39.000 0.126 0.000 1.440 245 F HN -0.259 nan 8.300 nan 0.000 0.526 246 P HA 0.200 nan 4.420 nan 0.000 0.268 246 P C 1.004 178.364 177.300 0.099 0.000 1.205 246 P CA 0.823 63.981 63.100 0.096 0.000 0.771 246 P CB 1.008 32.734 31.700 0.043 0.000 0.858 247 G N 1.610 110.458 108.800 0.080 0.000 2.245 247 G HA2 -0.312 3.652 3.960 0.006 0.000 0.264 247 G HA3 -0.312 3.652 3.960 0.006 0.000 0.264 247 G C 0.197 175.145 174.900 0.081 0.000 0.985 247 G CA 0.055 45.197 45.100 0.069 0.000 0.625 247 G HN 0.469 nan 8.290 nan 0.000 0.536 248 M N 1.773 121.440 119.600 0.113 0.000 2.314 248 M HA 0.486 4.969 4.480 0.006 0.000 0.342 248 M C 1.050 177.392 176.300 0.070 0.000 1.171 248 M CA 0.131 55.490 55.300 0.099 0.000 1.098 248 M CB 1.444 34.124 32.600 0.132 0.000 1.559 248 M HN 0.370 nan 8.290 nan 0.000 0.459 249 T N -0.780 113.802 114.554 0.047 0.000 2.918 249 T HA 0.372 4.725 4.350 0.006 0.000 0.283 249 T C -2.184 172.529 174.700 0.022 0.000 1.001 249 T CA -1.855 60.268 62.100 0.039 0.000 1.041 249 T CB 1.105 69.994 68.868 0.035 0.000 1.028 249 T HN 0.361 nan 8.240 nan 0.000 0.511 250 P HA -0.239 nan 4.420 nan 0.000 0.220 250 P C 1.561 178.870 177.300 0.016 0.000 1.155 250 P CA 2.139 65.258 63.100 0.033 0.000 0.880 250 P CB -0.230 31.502 31.700 0.053 0.000 0.790 251 A N -1.075 121.754 122.820 0.016 0.000 1.929 251 A HA -0.218 4.106 4.320 0.006 0.000 0.216 251 A C 2.214 179.796 177.584 -0.004 0.000 1.176 251 A CA 1.392 53.434 52.037 0.009 0.000 0.628 251 A CB -1.059 17.949 19.000 0.013 0.000 0.816 251 A HN 0.218 nan 8.150 nan 0.000 0.444 252 Q N -0.416 119.385 119.800 0.002 0.000 2.079 252 Q HA -0.079 4.264 4.340 0.006 0.000 0.200 252 Q C 2.014 178.005 176.000 -0.014 0.000 0.974 252 Q CA 1.459 57.271 55.803 0.014 0.000 0.840 252 Q CB -0.303 28.459 28.738 0.039 0.000 0.898 252 Q HN 0.722 nan 8.270 nan 0.000 0.430 253 I N 0.344 120.848 120.570 -0.108 0.000 2.179 253 I HA -0.290 3.883 4.170 0.006 0.000 0.242 253 I C 2.638 178.607 176.117 -0.246 0.000 1.088 253 I CA 1.136 62.229 61.300 -0.346 0.000 1.357 253 I CB -0.264 37.456 38.000 -0.467 0.000 1.051 253 I HN 0.144 nan 8.210 nan 0.000 0.409 254 R N 0.950 121.383 120.500 -0.112 0.000 2.105 254 R HA -0.202 4.141 4.340 0.006 0.000 0.239 254 R C 2.556 178.800 176.300 -0.094 0.000 1.135 254 R CA 1.384 57.441 56.100 -0.072 0.000 0.967 254 R CB -0.227 30.074 30.300 0.003 0.000 0.861 254 R HN 0.205 nan 8.270 nan 0.000 0.442 255 R N -0.518 119.946 120.500 -0.060 0.000 2.115 255 R HA -0.175 4.168 4.340 0.006 0.000 0.226 255 R C 1.801 178.049 176.300 -0.086 0.000 1.100 255 R CA 1.420 57.484 56.100 -0.061 0.000 0.980 255 R CB -0.411 29.869 30.300 -0.033 0.000 0.875 255 R HN 0.341 nan 8.270 nan 0.000 0.445 256 Y N 0.796 120.973 120.300 -0.206 0.000 2.242 256 Y HA -0.035 4.518 4.550 0.005 0.000 0.291 256 Y C 2.092 177.724 175.900 -0.447 0.000 1.137 256 Y CA 1.414 59.369 58.100 -0.241 0.000 1.181 256 Y CB -0.328 38.078 38.460 -0.091 0.000 0.989 256 Y HN 0.161 nan 8.280 nan 0.000 0.527 257 A N 0.063 122.755 122.820 -0.215 0.000 2.172 257 A HA -0.127 4.197 4.320 0.006 0.000 0.216 257 A C 1.945 179.397 177.584 -0.221 0.000 1.154 257 A CA 1.292 53.127 52.037 -0.335 0.000 0.701 257 A CB -0.635 17.894 19.000 -0.785 0.000 0.789 257 A HN 0.636 nan 8.150 nan 0.000 0.465 258 E N 0.151 120.222 120.200 -0.214 0.000 2.209 258 E HA -0.260 4.093 4.350 0.006 0.000 0.196 258 E C 2.045 178.538 176.600 -0.180 0.000 0.993 258 E CA 1.337 57.646 56.400 -0.151 0.000 0.819 258 E CB -0.264 29.352 29.700 -0.139 0.000 0.745 258 E HN 0.865 nan 8.360 nan 0.000 0.477 259 R N 0.284 120.574 120.500 -0.350 0.000 2.237 259 R HA -0.100 4.244 4.340 0.006 0.000 0.219 259 R C 1.231 177.384 176.300 -0.245 0.000 1.080 259 R CA 0.938 56.801 56.100 -0.394 0.000 0.995 259 R CB -0.150 29.756 30.300 -0.658 0.000 0.875 259 R HN 0.206 nan 8.270 nan 0.000 0.462 260 W N 2.105 123.403 121.300 -0.003 0.000 3.278 260 W HA 0.286 4.950 4.660 0.006 0.000 0.308 260 W C 0.291 176.835 176.519 0.042 0.000 1.253 260 W CA -1.032 56.345 57.345 0.053 0.000 1.759 260 W CB -0.121 29.391 29.460 0.088 0.000 1.093 260 W HN 0.046 nan 8.180 nan 0.000 0.648 261 K N 3.105 123.592 120.400 0.146 0.000 2.469 261 K HA -0.073 4.250 4.320 0.006 0.000 0.274 261 K C -1.363 175.186 176.600 -0.085 0.000 0.983 261 K CA -0.228 56.064 56.287 0.008 0.000 0.974 261 K CB 1.051 33.523 32.500 -0.046 0.000 0.913 261 K HN -0.211 nan 8.250 nan 0.000 0.493 262 P HA 0.104 nan 4.420 nan 0.000 0.248 262 P C -1.127 175.815 177.300 -0.596 0.000 1.708 262 P CA -0.131 62.673 63.100 -0.494 0.000 1.062 262 P CB -0.205 31.104 31.700 -0.652 0.000 1.562 263 W N -0.067 121.320 121.300 0.145 0.000 2.145 263 W HA 0.434 5.097 4.660 0.005 0.000 0.370 263 W C 1.577 178.199 176.519 0.172 0.000 0.850 263 W CA -0.658 56.802 57.345 0.192 0.000 2.615 263 W CB 0.343 29.933 29.460 0.215 0.000 1.376 263 W HN -0.133 nan 8.180 nan 0.000 0.654 264 R N -0.097 120.574 120.500 0.285 0.000 2.152 264 R HA -0.117 4.226 4.340 0.006 0.000 0.232 264 R C 2.014 178.428 176.300 0.189 0.000 1.117 264 R CA 1.577 57.848 56.100 0.285 0.000 0.981 264 R CB -0.107 30.357 30.300 0.274 0.000 0.870 264 R HN 0.087 nan 8.270 nan 0.000 0.451 265 S N -0.203 115.533 115.700 0.061 0.000 2.368 265 S HA -0.131 4.342 4.470 0.006 0.000 0.225 265 S C 1.463 175.936 174.600 -0.211 0.000 1.030 265 S CA 1.147 59.260 58.200 -0.145 0.000 0.999 265 S CB -0.217 62.825 63.200 -0.263 0.000 0.844 265 S HN 0.313 nan 8.310 nan 0.000 0.459 266 Y N 1.717 122.001 120.300 -0.027 0.000 2.163 266 Y HA -0.035 4.518 4.550 0.006 0.000 0.288 266 Y C 2.677 178.487 175.900 -0.150 0.000 1.136 266 Y CA 0.521 58.546 58.100 -0.126 0.000 1.147 266 Y CB -1.022 37.390 38.460 -0.080 0.000 0.987 266 Y HN 0.247 nan 8.280 nan 0.000 0.509 267 A N -0.046 122.781 122.820 0.013 0.000 1.917 267 A HA -0.232 4.092 4.320 0.006 0.000 0.219 267 A C 2.224 179.623 177.584 -0.307 0.000 1.182 267 A CA 1.855 53.696 52.037 -0.328 0.000 0.633 267 A CB -1.175 17.374 19.000 -0.751 0.000 0.819 267 A HN 0.441 nan 8.150 nan 0.000 0.448 268 L N -0.225 120.879 121.223 -0.200 0.000 2.042 268 L HA -0.148 4.195 4.340 0.006 0.000 0.210 268 L C 2.289 178.878 176.870 -0.468 0.000 1.076 268 L CA 1.778 56.342 54.840 -0.459 0.000 0.749 268 L CB -0.508 41.125 42.059 -0.711 0.000 0.893 268 L HN 0.427 nan 8.230 nan 0.000 0.432 269 L N -1.405 119.650 121.223 -0.280 0.000 2.046 269 L HA -0.250 4.093 4.340 0.006 0.000 0.208 269 L C 2.509 179.372 176.870 -0.011 0.000 1.077 269 L CA 1.544 56.357 54.840 -0.046 0.000 0.747 269 L CB -0.779 41.143 42.059 -0.229 0.000 0.896 269 L HN 0.395 nan 8.230 nan 0.000 0.432 270 H N -0.331 118.654 119.070 -0.142 0.000 2.293 270 H HA -0.150 4.410 4.556 0.006 0.000 0.300 270 H C 2.343 177.588 175.328 -0.138 0.000 1.082 270 H CA 1.830 57.777 56.048 -0.168 0.000 1.308 270 H CB -0.023 29.572 29.762 -0.279 0.000 1.375 270 H HN 0.180 nan 8.280 nan 0.000 0.495 271 I N -0.508 119.935 120.570 -0.211 0.000 2.264 271 I HA -0.331 3.842 4.170 0.006 0.000 0.248 271 I C 1.874 177.983 176.117 -0.014 0.000 1.111 271 I CA 0.812 61.875 61.300 -0.395 0.000 1.382 271 I CB -0.243 37.352 38.000 -0.676 0.000 1.060 271 I HN 0.427 nan 8.210 nan 0.000 0.418 272 W N 0.675 121.940 121.300 -0.058 0.000 2.358 272 W HA -0.185 4.478 4.660 0.005 0.000 0.303 272 W C 1.465 177.890 176.519 -0.157 0.000 1.208 272 W CA 0.918 58.238 57.345 -0.041 0.000 1.274 272 W CB -0.845 28.679 29.460 0.107 0.000 1.138 272 W HN 0.150 nan 8.180 nan 0.000 0.515 273 Y N -0.155 120.303 120.300 0.263 0.000 2.897 273 Y HA 0.265 4.818 4.550 0.005 0.000 0.372 273 Y C -0.039 175.933 175.900 0.121 0.000 1.034 273 Y CA 0.290 58.505 58.100 0.192 0.000 1.627 273 Y CB -0.220 38.363 38.460 0.206 0.000 1.474 273 Y HN -0.379 nan 8.280 nan 0.000 0.517 274 T N -0.772 113.878 114.554 0.159 0.000 3.262 274 T HA 0.042 4.396 4.350 0.006 0.000 0.336 274 T C 0.838 175.628 174.700 0.150 0.000 0.911 274 T CA -0.614 61.580 62.100 0.157 0.000 1.154 274 T CB 0.868 69.838 68.868 0.171 0.000 1.007 274 T HN 0.458 nan 8.240 nan 0.000 0.488 275 E N 2.447 122.711 120.200 0.106 0.000 2.160 275 E HA -0.118 4.235 4.350 0.006 0.000 0.195 275 E C 2.147 178.808 176.600 0.101 0.000 0.991 275 E CA 1.650 58.099 56.400 0.083 0.000 0.810 275 E CB -0.109 29.621 29.700 0.049 0.000 0.742 275 E HN 0.750 nan 8.360 nan 0.000 0.466 276 G N 0.481 109.347 108.800 0.110 0.000 2.421 276 G HA2 -0.226 3.738 3.960 0.006 0.000 0.217 276 G HA3 -0.226 3.738 3.960 0.006 0.000 0.217 276 G C 0.239 175.203 174.900 0.107 0.000 1.143 276 G CA -0.110 45.042 45.100 0.087 0.000 0.784 276 G HN 0.335 nan 8.290 nan 0.000 0.541 277 W N 2.315 123.606 121.300 -0.016 0.000 2.470 277 W HA 0.254 4.917 4.660 0.006 0.000 0.341 277 W C 0.602 177.067 176.519 -0.089 0.000 1.199 277 W CA 0.802 58.125 57.345 -0.037 0.000 1.339 277 W CB 0.364 29.805 29.460 -0.031 0.000 1.178 277 W HN 0.399 nan 8.180 nan 0.000 0.578 278 Q N 5.521 124.749 119.800 -0.954 0.000 2.479 278 Q HA 0.442 4.786 4.340 0.006 0.000 0.276 278 Q C -2.780 172.192 176.000 -1.713 0.000 0.989 278 Q CA -2.051 53.172 55.803 -0.967 0.000 0.864 278 Q CB 2.156 30.625 28.738 -0.448 0.000 1.444 278 Q HN 0.191 nan 8.270 nan 0.000 0.388 279 P HA 0.066 nan 4.420 nan 0.000 0.273 279 P C -0.877 176.276 177.300 -0.246 0.000 1.250 279 P CA -0.067 62.590 63.100 -0.739 0.000 0.793 279 P CB 0.543 31.986 31.700 -0.428 0.000 1.011 280 D N 0.985 121.472 120.400 0.145 0.000 2.396 280 D HA 0.118 4.761 4.640 0.006 0.000 0.225 280 D C 0.006 176.375 176.300 0.116 0.000 1.121 280 D CA -0.027 54.028 54.000 0.092 0.000 0.853 280 D CB 0.459 41.316 40.800 0.095 0.000 1.043 280 D HN 0.319 nan 8.370 nan 0.000 0.500 281 E N 1.524 121.747 120.200 0.038 0.000 1.939 281 E HA 0.254 4.607 4.350 0.006 0.000 0.259 281 E C 0.411 177.027 176.600 0.025 0.000 1.259 281 E CA -0.239 56.185 56.400 0.040 0.000 0.971 281 E CB 0.488 30.194 29.700 0.009 0.000 1.055 281 E HN 0.416 nan 8.360 nan 0.000 0.420 282 A N 0.000 122.839 122.820 0.032 0.000 2.254 282 A HA 0.000 4.323 4.320 0.006 0.000 0.244 282 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 282 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486