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 2br2_1_P DATA FIRST_RESID 1 DATA SEQUENCE MREMLQVERP KLILDDGKRT DGRKPDELRS IKIELGVLKN ADGSAIFEMG DATA SEQUENCE NTKAIAAVYG PKEMHPRHLS LPDRAVLRVR YHMTPFSTDE RKNPAPSRRE DATA SEQUENCE IELSKVIREA LESAVLVELF PRTAIDVFTE ILQADAGSRL VSLMAASLAL DATA SEQUENCE ADAGIPMRDL IAGVAVGKAD GVIILDLNET EDMWGEADMP IAMMPSLNQV DATA SEQUENCE TLFQLNGSMT PDEFRQAFDL AVKGINIIYN LEREALKSKY VEFKEEGV 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 R N 1.952 122.452 120.500 0.001 0.000 2.120 2 R HA 0.026 4.366 4.340 0.000 0.000 0.234 2 R C 1.400 177.700 176.300 0.001 0.000 1.123 2 R CA 2.421 58.522 56.100 0.001 0.000 0.975 2 R CB -1.074 29.227 30.300 0.002 0.000 0.866 2 R HN 0.863 nan 8.270 nan 0.000 0.446 3 E N -1.291 118.909 120.200 -0.000 0.000 2.166 3 E HA 0.123 4.473 4.350 0.000 0.000 0.192 3 E C 2.097 178.695 176.600 -0.002 0.000 0.967 3 E CA 0.579 56.979 56.400 -0.001 0.000 0.840 3 E CB 0.088 29.787 29.700 -0.001 0.000 0.795 3 E HN 0.503 nan 8.360 nan 0.000 0.470 4 M N 0.604 120.203 119.600 -0.002 0.000 2.254 4 M HA 0.041 4.521 4.480 0.000 0.000 0.265 4 M C 0.502 176.799 176.300 -0.005 0.000 1.066 4 M CA 0.327 55.625 55.300 -0.004 0.000 1.123 4 M CB 0.298 32.896 32.600 -0.003 0.000 1.388 4 M HN 0.052 nan 8.290 nan 0.000 0.425 5 L N 1.107 122.328 121.223 -0.004 0.000 2.483 5 L HA 0.037 4.377 4.340 0.000 0.000 0.275 5 L C -0.239 176.627 176.870 -0.007 0.000 1.220 5 L CA 0.756 55.594 54.840 -0.004 0.000 0.833 5 L CB 0.516 42.574 42.059 -0.002 0.000 1.102 5 L HN 0.254 nan 8.230 nan 0.000 0.490 6 Q N 2.215 122.009 119.800 -0.011 0.000 2.359 6 Q HA 0.392 4.732 4.340 0.000 0.000 0.274 6 Q C -1.305 174.683 176.000 -0.020 0.000 1.074 6 Q CA -1.004 54.789 55.803 -0.016 0.000 0.810 6 Q CB 2.175 30.900 28.738 -0.021 0.000 1.342 6 Q HN 0.534 nan 8.270 nan 0.000 0.427 7 V N 3.177 123.078 119.914 -0.021 0.000 2.681 7 V HA -0.117 4.003 4.120 0.000 0.000 0.306 7 V C 1.500 177.567 176.094 -0.044 0.000 1.077 7 V CA 1.715 64.002 62.300 -0.023 0.000 1.224 7 V CB 0.442 32.252 31.823 -0.021 0.000 0.879 7 V HN 1.063 nan 8.190 nan 0.000 0.494 8 E N 4.332 124.510 120.200 -0.037 0.000 2.046 8 E HA -0.003 4.347 4.350 0.000 0.000 0.190 8 E C 1.588 178.089 176.600 -0.165 0.000 0.982 8 E CA 1.047 57.409 56.400 -0.064 0.000 0.800 8 E CB -0.393 29.299 29.700 -0.014 0.000 0.756 8 E HN 1.006 nan 8.360 nan 0.000 0.449 9 R N 1.951 122.343 120.500 -0.179 0.000 2.740 9 R HA 0.245 4.585 4.340 0.000 0.000 0.263 9 R C -1.775 174.221 176.300 -0.505 0.000 0.997 9 R CA -0.189 55.641 56.100 -0.449 0.000 1.108 9 R CB -1.430 28.791 30.300 -0.133 0.000 0.969 9 R HN 0.499 nan 8.270 nan 0.000 0.431 10 P HA 0.143 nan 4.420 nan 0.000 0.271 10 P C -0.954 176.184 177.300 -0.270 0.000 1.218 10 P CA -0.490 62.321 63.100 -0.482 0.000 0.780 10 P CB 0.639 31.997 31.700 -0.571 0.000 0.901 11 K N 2.246 122.550 120.400 -0.161 0.000 2.448 11 K HA 0.123 4.443 4.320 0.000 0.000 0.278 11 K C 1.124 177.689 176.600 -0.059 0.000 1.009 11 K CA 0.086 56.321 56.287 -0.086 0.000 0.995 11 K CB 0.143 32.606 32.500 -0.060 0.000 0.917 11 K HN 0.491 nan 8.250 nan 0.000 0.481 12 L N 2.030 123.241 121.223 -0.020 0.000 2.575 12 L HA 0.204 4.544 4.340 0.000 0.000 0.228 12 L C 0.362 177.240 176.870 0.014 0.000 1.075 12 L CA 0.073 54.920 54.840 0.012 0.000 0.867 12 L CB 0.324 42.410 42.059 0.046 0.000 1.097 12 L HN 0.375 nan 8.230 nan 0.000 0.485 13 I N 1.311 121.884 120.570 0.006 0.000 2.389 13 I HA 0.357 4.527 4.170 0.000 0.000 0.288 13 I C 0.062 176.178 176.117 -0.001 0.000 0.999 13 I CA -0.155 61.149 61.300 0.007 0.000 1.129 13 I CB 1.463 39.469 38.000 0.010 0.000 1.288 13 I HN 0.024 nan 8.210 nan 0.000 0.444 14 L N 3.092 124.315 121.223 -0.001 0.000 2.777 14 L HA 0.530 4.870 4.340 0.000 0.000 0.241 14 L C 0.196 177.064 176.870 -0.003 0.000 1.854 14 L CA -0.949 53.887 54.840 -0.006 0.000 2.070 14 L CB 0.273 42.328 42.059 -0.007 0.000 2.441 14 L HN 0.344 nan 8.230 nan 0.000 0.587 15 D N 0.415 120.812 120.400 -0.004 0.000 2.443 15 D HA 0.064 4.704 4.640 0.000 0.000 0.239 15 D C -0.423 175.877 176.300 -0.000 0.000 1.136 15 D CA 0.386 54.384 54.000 -0.003 0.000 0.879 15 D CB 0.188 40.986 40.800 -0.004 0.000 1.195 15 D HN 0.396 nan 8.370 nan 0.000 0.443 16 D N 1.432 121.832 120.400 0.000 0.000 4.413 16 D HA -0.181 4.459 4.640 0.000 0.000 0.301 16 D C 0.940 177.243 176.300 0.004 0.000 2.385 16 D CA 1.156 55.157 54.000 0.002 0.000 1.073 16 D CB -0.623 40.178 40.800 0.002 0.000 1.107 16 D HN 0.579 nan 8.370 nan 0.000 1.283 17 G N -0.207 108.596 108.800 0.006 0.000 2.740 17 G HA2 -0.099 3.861 3.960 0.000 0.000 0.208 17 G HA3 -0.099 3.861 3.960 0.000 0.000 0.208 17 G C 0.550 175.456 174.900 0.010 0.000 1.148 17 G CA 0.627 45.731 45.100 0.008 0.000 0.795 17 G HN 0.251 nan 8.290 nan 0.000 0.526 18 K N 0.738 121.143 120.400 0.008 0.000 2.218 18 K HA 0.334 4.654 4.320 0.000 0.000 0.276 18 K C 0.768 177.375 176.600 0.012 0.000 1.022 18 K CA -0.451 55.842 56.287 0.010 0.000 0.946 18 K CB 1.113 33.617 32.500 0.007 0.000 1.000 18 K HN 0.125 nan 8.250 nan 0.000 0.468 19 R N 0.036 120.546 120.500 0.016 0.000 2.668 19 R HA 0.020 4.360 4.340 0.000 0.000 0.268 19 R C 1.631 177.942 176.300 0.018 0.000 1.232 19 R CA 0.171 56.283 56.100 0.021 0.000 1.166 19 R CB 0.089 30.406 30.300 0.028 0.000 1.179 19 R HN 0.775 nan 8.270 nan 0.000 0.606 20 T N -1.948 112.620 114.554 0.023 0.000 2.915 20 T HA -0.126 4.224 4.350 0.000 0.000 0.269 20 T C 0.975 175.687 174.700 0.021 0.000 1.071 20 T CA 1.412 63.523 62.100 0.020 0.000 1.132 20 T CB -0.264 68.620 68.868 0.027 0.000 0.878 20 T HN 0.692 nan 8.240 nan 0.000 0.479 21 D N 0.447 120.862 120.400 0.026 0.000 2.340 21 D HA 0.312 4.952 4.640 0.000 0.000 0.217 21 D C 1.543 177.853 176.300 0.017 0.000 1.081 21 D CA 0.290 54.304 54.000 0.023 0.000 0.842 21 D CB -0.551 40.267 40.800 0.029 0.000 0.934 21 D HN 0.550 nan 8.370 nan 0.000 0.511 22 G N 0.206 109.015 108.800 0.014 0.000 2.175 22 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 22 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 22 G C 0.304 175.211 174.900 0.011 0.000 0.982 22 G CA -0.236 44.870 45.100 0.010 0.000 0.641 22 G HN 0.422 nan 8.290 nan 0.000 0.527 23 R N 0.594 121.104 120.500 0.017 0.000 2.490 23 R HA 0.464 4.804 4.340 0.000 0.000 0.278 23 R C 0.640 176.952 176.300 0.020 0.000 1.069 23 R CA -0.248 55.864 56.100 0.020 0.000 1.080 23 R CB 0.649 30.966 30.300 0.028 0.000 1.030 23 R HN 0.217 nan 8.270 nan 0.000 0.491 24 K N 2.366 122.778 120.400 0.020 0.000 2.168 24 K HA 0.079 4.399 4.320 0.000 0.000 0.258 24 K C -1.612 175.003 176.600 0.026 0.000 1.010 24 K CA -1.528 54.771 56.287 0.021 0.000 0.929 24 K CB 0.556 33.067 32.500 0.019 0.000 0.998 24 K HN 0.260 nan 8.250 nan 0.000 0.479 25 P HA -0.200 nan 4.420 nan 0.000 0.218 25 P C 0.074 177.392 177.300 0.030 0.000 1.146 25 P CA 1.410 64.526 63.100 0.027 0.000 0.813 25 P CB 0.109 31.823 31.700 0.024 0.000 0.778 26 D N -1.470 118.948 120.400 0.030 0.000 2.525 26 D HA 0.036 4.676 4.640 0.000 0.000 0.229 26 D C -0.159 176.168 176.300 0.045 0.000 1.202 26 D CA -0.053 53.967 54.000 0.034 0.000 0.828 26 D CB -0.325 40.492 40.800 0.029 0.000 1.008 26 D HN 0.168 nan 8.370 nan 0.000 0.493 27 E N 0.593 120.822 120.200 0.048 0.000 2.171 27 E HA 0.389 4.739 4.350 0.000 0.000 0.271 27 E C -0.119 176.527 176.600 0.078 0.000 0.916 27 E CA -0.819 55.619 56.400 0.063 0.000 0.774 27 E CB 2.475 32.203 29.700 0.047 0.000 1.128 27 E HN 0.153 nan 8.360 nan 0.000 0.403 28 L N 2.826 124.118 121.223 0.116 0.000 2.436 28 L HA 0.285 4.626 4.340 0.000 0.000 0.265 28 L C 1.020 177.971 176.870 0.134 0.000 1.168 28 L CA -0.232 54.690 54.840 0.137 0.000 0.815 28 L CB 0.348 42.526 42.059 0.198 0.000 1.109 28 L HN 0.376 nan 8.230 nan 0.000 0.462 29 R N 0.486 121.059 120.500 0.123 0.000 2.738 29 R HA 0.153 4.493 4.340 0.000 0.000 0.275 29 R C 0.245 176.632 176.300 0.145 0.000 1.121 29 R CA -0.393 55.772 56.100 0.107 0.000 1.207 29 R CB 0.522 30.879 30.300 0.096 0.000 1.141 29 R HN 0.782 nan 8.270 nan 0.000 0.571 30 S N 0.436 116.194 115.700 0.097 0.000 2.572 30 S HA 0.217 4.687 4.470 0.000 0.000 0.279 30 S C 0.200 174.887 174.600 0.145 0.000 1.341 30 S CA -0.388 57.873 58.200 0.100 0.000 1.043 30 S CB 0.350 63.564 63.200 0.023 0.000 0.887 30 S HN 0.374 nan 8.310 nan 0.000 0.516 31 I N 1.456 122.136 120.570 0.183 0.000 2.509 31 I HA 0.531 4.701 4.170 0.000 0.000 0.293 31 I C -0.161 175.902 176.117 -0.091 0.000 1.020 31 I CA -0.536 60.796 61.300 0.054 0.000 1.088 31 I CB 2.153 40.184 38.000 0.052 0.000 1.267 31 I HN 0.713 nan 8.210 nan 0.000 0.430 32 K N 6.942 127.191 120.400 -0.251 0.000 2.482 32 K HA 0.723 5.043 4.320 0.000 0.000 0.251 32 K C -1.808 174.490 176.600 -0.503 0.000 0.936 32 K CA -0.449 55.643 56.287 -0.326 0.000 0.791 32 K CB 1.770 34.156 32.500 -0.189 0.000 1.213 32 K HN 0.544 nan 8.250 nan 0.000 0.428 33 I N 3.745 123.998 120.570 -0.528 0.000 2.533 33 I HA 0.310 4.480 4.170 0.000 0.000 0.290 33 I C -0.875 175.063 176.117 -0.298 0.000 1.056 33 I CA -0.640 60.382 61.300 -0.464 0.000 1.057 33 I CB 2.160 39.872 38.000 -0.480 0.000 1.240 33 I HN 0.685 nan 8.210 nan 0.000 0.423 34 E N 6.320 126.455 120.200 -0.108 0.000 2.340 34 E HA 0.742 5.092 4.350 0.000 0.000 0.273 34 E C -1.971 174.657 176.600 0.046 0.000 0.891 34 E CA -0.896 55.523 56.400 0.031 0.000 0.757 34 E CB 2.631 32.470 29.700 0.231 0.000 1.231 34 E HN 0.276 nan 8.360 nan 0.000 0.439 35 L N 1.130 122.386 121.223 0.055 0.000 2.319 35 L HA 0.623 4.963 4.340 0.000 0.000 0.267 35 L C 0.916 177.807 176.870 0.036 0.000 1.011 35 L CA 0.522 55.386 54.840 0.040 0.000 0.818 35 L CB 1.753 43.829 42.059 0.029 0.000 1.316 35 L HN 0.957 nan 8.230 nan 0.000 0.432 36 G N 1.147 109.960 108.800 0.020 0.000 2.273 36 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 36 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 36 G C 0.592 175.501 174.900 0.014 0.000 1.047 36 G CA 0.471 45.577 45.100 0.009 0.000 0.869 36 G HN 0.539 nan 8.290 nan 0.000 0.502 37 V N -0.667 119.260 119.914 0.022 0.000 3.235 37 V HA 0.360 4.480 4.120 0.000 0.000 0.259 37 V C 1.281 177.387 176.094 0.020 0.000 1.133 37 V CA 1.200 63.516 62.300 0.028 0.000 1.128 37 V CB 0.004 31.854 31.823 0.045 0.000 0.757 37 V HN 0.418 nan 8.190 nan 0.000 0.469 38 L N 0.292 121.520 121.223 0.009 0.000 2.305 38 L HA 0.427 4.768 4.340 0.000 0.000 0.284 38 L C 0.938 177.807 176.870 -0.001 0.000 1.013 38 L CA -0.588 54.257 54.840 0.008 0.000 0.819 38 L CB 1.579 43.641 42.059 0.004 0.000 1.227 38 L HN -0.086 nan 8.230 nan 0.000 0.417 39 K N 1.099 121.505 120.400 0.010 0.000 2.062 39 K HA -0.004 4.316 4.320 0.000 0.000 0.205 39 K C 1.242 177.851 176.600 0.015 0.000 1.051 39 K CA 1.267 57.559 56.287 0.009 0.000 0.941 39 K CB 0.048 32.555 32.500 0.012 0.000 0.719 39 K HN 0.446 nan 8.250 nan 0.000 0.440 40 N N 0.269 118.991 118.700 0.036 0.000 2.314 40 N HA 0.096 4.836 4.740 0.000 0.000 0.200 40 N C -0.442 175.138 175.510 0.116 0.000 1.135 40 N CA 0.154 53.247 53.050 0.070 0.000 0.835 40 N CB 0.624 39.159 38.487 0.080 0.000 0.989 40 N HN 0.063 nan 8.380 nan 0.000 0.478 41 A N 0.051 122.868 122.820 -0.006 0.000 2.311 41 A HA 0.376 4.696 4.320 0.000 0.000 0.334 41 A C 0.560 178.027 177.584 -0.195 0.000 1.139 41 A CA -0.593 51.296 52.037 -0.247 0.000 0.830 41 A CB 1.329 20.054 19.000 -0.459 0.000 1.234 41 A HN -0.072 nan 8.150 nan 0.000 0.483 42 D N 0.288 120.530 120.400 -0.264 0.000 2.234 42 D HA 0.163 4.803 4.640 0.000 0.000 0.205 42 D C 0.806 177.031 176.300 -0.125 0.000 0.962 42 D CA 1.819 55.737 54.000 -0.137 0.000 0.855 42 D CB 0.343 41.081 40.800 -0.103 0.000 0.951 42 D HN 0.709 nan 8.370 nan 0.000 0.500 43 G N -0.641 108.056 108.800 -0.171 0.000 2.720 43 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 43 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 43 G C -1.325 173.508 174.900 -0.112 0.000 1.437 43 G CA -0.433 44.604 45.100 -0.104 0.000 0.886 43 G HN 0.052 nan 8.290 nan 0.000 0.509 44 S N -1.117 114.552 115.700 -0.051 0.000 2.537 44 S HA 0.921 5.391 4.470 0.000 0.000 0.271 44 S C -0.662 173.949 174.600 0.019 0.000 1.148 44 S CA -0.272 57.914 58.200 -0.022 0.000 0.868 44 S CB 1.734 64.919 63.200 -0.026 0.000 1.115 44 S HN 2.347 nan 8.310 nan 0.000 0.461 45 A N 1.596 124.445 122.820 0.048 0.000 2.549 45 A HA 0.815 5.135 4.320 0.000 0.000 0.297 45 A C -1.301 176.342 177.584 0.099 0.000 1.061 45 A CA -0.799 51.282 52.037 0.074 0.000 0.690 45 A CB 1.057 20.115 19.000 0.097 0.000 1.287 45 A HN 0.875 nan 8.150 nan 0.000 0.402 46 I N 1.349 121.975 120.570 0.093 0.000 2.377 46 I HA 0.448 4.618 4.170 0.000 0.000 0.293 46 I C -1.048 175.141 176.117 0.119 0.000 0.987 46 I CA -0.306 61.059 61.300 0.109 0.000 1.185 46 I CB 1.532 39.582 38.000 0.083 0.000 1.341 46 I HN 0.663 nan 8.210 nan 0.000 0.455 47 F N 5.333 125.303 119.950 0.033 0.000 2.507 47 F HA 0.453 4.980 4.527 0.000 0.000 0.325 47 F C -0.365 175.452 175.800 0.030 0.000 1.116 47 F CA -0.352 57.662 58.000 0.023 0.000 0.930 47 F CB 1.435 40.450 39.000 0.026 0.000 1.146 47 F HN 0.408 nan 8.300 nan 0.000 0.447 48 E N 6.811 127.084 120.200 0.122 0.000 2.218 48 E HA 0.360 4.710 4.350 0.000 0.000 0.263 48 E C -0.979 175.754 176.600 0.222 0.000 0.879 48 E CA -0.743 55.761 56.400 0.173 0.000 0.762 48 E CB 2.264 31.994 29.700 0.048 0.000 1.166 48 E HN 0.512 nan 8.360 nan 0.000 0.415 49 M N 2.664 122.435 119.600 0.284 0.000 2.072 49 M HA 0.273 4.753 4.480 0.000 0.000 0.331 49 M C 0.792 177.176 176.300 0.140 0.000 1.004 49 M CA -0.095 55.343 55.300 0.230 0.000 0.952 49 M CB 1.242 33.986 32.600 0.240 0.000 1.511 49 M HN 0.892 nan 8.290 nan 0.000 0.422 50 G N 4.050 112.917 108.800 0.111 0.000 2.690 50 G HA2 -0.358 3.602 3.960 0.000 0.000 0.334 50 G HA3 -0.358 3.602 3.960 0.000 0.000 0.334 50 G C 0.623 175.569 174.900 0.076 0.000 1.250 50 G CA 0.716 45.864 45.100 0.080 0.000 0.994 50 G HN 0.714 nan 8.290 nan 0.000 0.549 51 N N 1.291 120.033 118.700 0.071 0.000 2.336 51 N HA 0.140 4.880 4.740 0.000 0.000 0.189 51 N C 0.455 176.011 175.510 0.076 0.000 1.113 51 N CA 0.876 53.966 53.050 0.067 0.000 0.858 51 N CB 0.290 38.811 38.487 0.057 0.000 0.970 51 N HN 0.470 nan 8.380 nan 0.000 0.471 52 T N 1.809 116.415 114.554 0.087 0.000 2.749 52 T HA 0.290 4.640 4.350 0.000 0.000 0.295 52 T C 0.140 174.912 174.700 0.120 0.000 0.936 52 T CA -0.042 62.114 62.100 0.092 0.000 1.060 52 T CB 0.767 69.687 68.868 0.087 0.000 0.904 52 T HN -0.016 nan 8.240 nan 0.000 0.500 53 K N 1.973 122.439 120.400 0.109 0.000 2.471 53 K HA 0.729 5.049 4.320 0.000 0.000 0.252 53 K C -0.995 175.673 176.600 0.115 0.000 0.938 53 K CA -0.830 55.532 56.287 0.126 0.000 0.796 53 K CB 2.394 34.958 32.500 0.107 0.000 1.161 53 K HN 0.592 nan 8.250 nan 0.000 0.425 54 A N 3.334 126.238 122.820 0.141 0.000 2.401 54 A HA 0.720 5.040 4.320 0.000 0.000 0.310 54 A C -1.307 176.355 177.584 0.131 0.000 1.075 54 A CA -0.803 51.304 52.037 0.117 0.000 0.746 54 A CB 1.034 20.100 19.000 0.111 0.000 1.277 54 A HN 0.830 nan 8.150 nan 0.000 0.425 55 I N 1.236 121.872 120.570 0.110 0.000 2.474 55 I HA 0.742 4.912 4.170 0.000 0.000 0.294 55 I C -0.071 176.114 176.117 0.114 0.000 1.005 55 I CA -0.553 60.813 61.300 0.111 0.000 1.113 55 I CB 1.691 39.752 38.000 0.101 0.000 1.289 55 I HN 0.811 nan 8.210 nan 0.000 0.436 56 A N 5.972 128.858 122.820 0.109 0.000 2.393 56 A HA 0.924 5.244 4.320 0.000 0.000 0.306 56 A C -1.252 176.381 177.584 0.082 0.000 1.050 56 A CA -0.477 51.627 52.037 0.111 0.000 0.724 56 A CB 1.602 20.661 19.000 0.098 0.000 1.248 56 A HN 0.875 nan 8.150 nan 0.000 0.424 57 A N 1.332 124.216 122.820 0.107 0.000 2.371 57 A HA 0.726 5.046 4.320 0.000 0.000 0.311 57 A C -1.048 176.513 177.584 -0.038 0.000 1.068 57 A CA -0.480 51.547 52.037 -0.017 0.000 0.744 57 A CB 1.433 20.441 19.000 0.014 0.000 1.239 57 A HN 1.211 nan 8.150 nan 0.000 0.435 58 V N 2.360 122.126 119.914 -0.248 0.000 2.448 58 V HA 0.382 4.502 4.120 0.000 0.000 0.295 58 V C -1.416 174.423 176.094 -0.425 0.000 1.025 58 V CA -0.311 61.886 62.300 -0.172 0.000 0.859 58 V CB 1.157 32.924 31.823 -0.094 0.000 0.988 58 V HN 0.756 nan 8.190 nan 0.000 0.431 59 Y N 3.037 123.396 120.300 0.098 0.000 2.478 59 Y HA 0.605 5.155 4.550 0.000 0.000 0.329 59 Y C 1.088 176.995 175.900 0.011 0.000 0.967 59 Y CA -0.417 57.718 58.100 0.059 0.000 1.255 59 Y CB 1.300 39.815 38.460 0.093 0.000 1.103 59 Y HN 0.767 nan 8.280 nan 0.000 0.497 60 G N 3.562 112.384 108.800 0.036 0.000 2.744 60 G HA2 0.166 4.126 3.960 0.000 0.000 0.257 60 G HA3 0.166 4.126 3.960 0.000 0.000 0.257 60 G C -2.609 172.231 174.900 -0.099 0.000 1.244 60 G CA -1.211 43.849 45.100 -0.067 0.000 0.916 60 G HN 0.327 nan 8.290 nan 0.000 0.564 61 P HA 0.171 nan 4.420 nan 0.000 0.261 61 P C -0.512 176.721 177.300 -0.112 0.000 1.183 61 P CA 0.607 63.543 63.100 -0.274 0.000 0.761 61 P CB 0.340 31.637 31.700 -0.673 0.000 0.785 62 K N 1.132 121.507 120.400 -0.042 0.000 2.546 62 K HA 0.402 4.722 4.320 0.000 0.000 0.264 62 K C -0.787 175.820 176.600 0.012 0.000 0.937 62 K CA -1.010 55.276 56.287 -0.002 0.000 0.833 62 K CB 1.721 34.231 32.500 0.016 0.000 1.378 62 K HN 0.185 nan 8.250 nan 0.000 0.432 63 E N 1.942 122.153 120.200 0.018 0.000 2.568 63 E HA -0.099 4.251 4.350 0.000 0.000 0.262 63 E C -0.672 175.935 176.600 0.012 0.000 0.961 63 E CA 0.555 56.967 56.400 0.020 0.000 0.945 63 E CB 0.560 30.271 29.700 0.019 0.000 0.924 63 E HN 0.377 nan 8.360 nan 0.000 0.467 64 M N 2.902 122.506 119.600 0.007 0.000 2.209 64 M HA 0.120 4.600 4.480 0.000 0.000 0.355 64 M C 1.547 177.839 176.300 -0.014 0.000 1.171 64 M CA -0.018 55.279 55.300 -0.005 0.000 1.069 64 M CB 0.858 33.448 32.600 -0.016 0.000 1.622 64 M HN 0.914 nan 8.290 nan 0.000 0.459 65 H N 3.656 122.717 119.070 -0.015 0.000 2.385 65 H HA -0.082 4.474 4.556 0.000 0.000 0.291 65 H C -1.556 173.763 175.328 -0.015 0.000 1.073 65 H CA 1.934 57.975 56.048 -0.012 0.000 1.142 65 H CB -2.918 26.837 29.762 -0.011 0.000 1.377 65 H HN 0.616 nan 8.280 nan 0.000 0.567 66 P HA 0.372 nan 4.420 nan 0.000 0.295 66 P C 0.358 177.595 177.300 -0.105 0.000 1.354 66 P CA -0.354 62.721 63.100 -0.042 0.000 0.814 66 P CB 1.331 32.994 31.700 -0.061 0.000 0.935 67 R N 2.528 123.025 120.500 -0.006 0.000 2.127 67 R HA -0.191 4.149 4.340 0.000 0.000 0.238 67 R C 2.097 178.389 176.300 -0.013 0.000 1.134 67 R CA 1.435 57.533 56.100 -0.003 0.000 0.975 67 R CB -0.325 29.997 30.300 0.036 0.000 0.865 67 R HN 0.641 nan 8.270 nan 0.000 0.447 68 H N -0.479 118.597 119.070 0.010 0.000 2.518 68 H HA -0.099 4.457 4.556 0.000 0.000 0.289 68 H C 1.498 176.832 175.328 0.009 0.000 1.051 68 H CA 0.974 57.027 56.048 0.009 0.000 1.280 68 H CB -0.194 29.572 29.762 0.007 0.000 1.380 68 H HN 0.305 nan 8.280 nan 0.000 0.566 69 L N 1.957 122.888 121.223 -0.487 0.000 2.591 69 L HA 0.050 4.390 4.340 0.000 0.000 0.228 69 L C 1.084 177.879 176.870 -0.125 0.000 1.133 69 L CA 0.042 54.699 54.840 -0.306 0.000 0.880 69 L CB 0.068 41.907 42.059 -0.365 0.000 1.033 69 L HN 0.250 nan 8.230 nan 0.000 0.450 70 S N -0.226 115.423 115.700 -0.084 0.000 2.681 70 S HA 0.601 5.071 4.470 0.000 0.000 0.270 70 S C -0.394 174.202 174.600 -0.006 0.000 1.209 70 S CA -0.671 57.511 58.200 -0.031 0.000 0.988 70 S CB 1.448 64.639 63.200 -0.015 0.000 1.006 70 S HN 0.070 nan 8.310 nan 0.000 0.558 71 L N 0.967 122.195 121.223 0.008 0.000 2.362 71 L HA 0.464 4.804 4.340 0.000 0.000 0.271 71 L C -1.653 175.229 176.870 0.021 0.000 1.002 71 L CA -2.351 52.498 54.840 0.015 0.000 0.818 71 L CB 2.551 44.620 42.059 0.016 0.000 1.298 71 L HN 0.524 nan 8.230 nan 0.000 0.420 72 P HA -0.083 nan 4.420 nan 0.000 0.231 72 P C 0.183 177.493 177.300 0.016 0.000 1.168 72 P CA 0.965 64.076 63.100 0.018 0.000 0.779 72 P CB 0.312 32.021 31.700 0.016 0.000 0.844 73 D N -1.754 118.654 120.400 0.014 0.000 2.479 73 D HA 0.086 4.726 4.640 0.000 0.000 0.216 73 D C 0.725 177.030 176.300 0.010 0.000 1.110 73 D CA 0.075 54.079 54.000 0.007 0.000 0.841 73 D CB 0.532 41.334 40.800 0.003 0.000 1.040 73 D HN 0.113 nan 8.370 nan 0.000 0.505 74 R N -0.190 120.325 120.500 0.025 0.000 2.799 74 R HA 0.699 5.039 4.340 0.000 0.000 0.270 74 R C -1.039 175.303 176.300 0.070 0.000 1.010 74 R CA -0.863 55.261 56.100 0.040 0.000 0.916 74 R CB 2.108 32.427 30.300 0.031 0.000 1.228 74 R HN 0.027 nan 8.270 nan 0.000 0.469 75 A N 1.114 123.999 122.820 0.109 0.000 2.302 75 A HA 0.493 4.813 4.320 0.000 0.000 0.285 75 A C -0.306 177.315 177.584 0.062 0.000 1.105 75 A CA -0.434 51.671 52.037 0.114 0.000 0.816 75 A CB 0.842 19.950 19.000 0.180 0.000 1.067 75 A HN 0.326 nan 8.150 nan 0.000 0.489 76 V N 3.158 123.094 119.914 0.037 0.000 2.407 76 V HA 0.229 4.349 4.120 0.000 0.000 0.278 76 V C 0.060 176.158 176.094 0.006 0.000 1.037 76 V CA -0.220 62.088 62.300 0.014 0.000 0.900 76 V CB 1.027 32.848 31.823 -0.003 0.000 0.983 76 V HN 0.694 nan 8.190 nan 0.000 0.459 77 L N 6.156 127.379 121.223 -0.001 0.000 2.305 77 L HA 0.528 4.868 4.340 0.000 0.000 0.281 77 L C 0.187 177.031 176.870 -0.043 0.000 1.085 77 L CA -0.358 54.471 54.840 -0.017 0.000 0.813 77 L CB 0.977 43.028 42.059 -0.012 0.000 1.157 77 L HN 0.574 nan 8.230 nan 0.000 0.436 78 R N 2.559 123.014 120.500 -0.075 0.000 2.360 78 R HA 0.603 4.943 4.340 0.000 0.000 0.318 78 R C -1.205 174.965 176.300 -0.216 0.000 0.950 78 R CA -0.431 55.593 56.100 -0.127 0.000 0.837 78 R CB 2.100 32.322 30.300 -0.131 0.000 1.165 78 R HN 0.307 nan 8.270 nan 0.000 0.458 79 V N 3.209 123.012 119.914 -0.184 0.000 2.604 79 V HA 0.520 4.640 4.120 0.000 0.000 0.305 79 V C -0.303 175.689 176.094 -0.170 0.000 1.043 79 V CA -0.875 61.315 62.300 -0.184 0.000 0.888 79 V CB 2.026 33.803 31.823 -0.078 0.000 0.995 79 V HN 0.624 nan 8.190 nan 0.000 0.429 80 R N 2.916 123.306 120.500 -0.184 0.000 2.409 80 R HA 0.421 4.761 4.340 0.000 0.000 0.313 80 R C -1.945 174.415 176.300 0.100 0.000 0.953 80 R CA -0.613 55.459 56.100 -0.046 0.000 0.849 80 R CB 1.468 31.729 30.300 -0.065 0.000 1.171 80 R HN 0.776 nan 8.270 nan 0.000 0.458 81 Y N 4.983 125.297 120.300 0.025 0.000 2.335 81 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 81 Y C -1.223 174.749 175.900 0.119 0.000 0.987 81 Y CA -0.312 57.819 58.100 0.051 0.000 1.140 81 Y CB 0.583 39.050 38.460 0.011 0.000 1.173 81 Y HN 0.552 nan 8.280 nan 0.000 0.486 82 H N 7.589 126.367 119.070 -0.487 0.000 2.894 82 H HA 0.442 4.998 4.556 0.000 0.000 0.367 82 H C -1.500 173.552 175.328 -0.460 0.000 1.144 82 H CA -0.971 54.852 56.048 -0.375 0.000 1.180 82 H CB 1.638 31.314 29.762 -0.142 0.000 1.758 82 H HN 0.764 nan 8.280 nan 0.000 0.541 83 M N 3.816 122.820 119.600 -0.994 0.000 2.205 83 M HA 0.161 4.641 4.480 0.000 0.000 0.344 83 M C 0.476 176.296 176.300 -0.800 0.000 1.085 83 M CA -0.964 53.913 55.300 -0.703 0.000 1.001 83 M CB 1.566 33.887 32.600 -0.466 0.000 1.626 83 M HN 0.644 nan 8.290 nan 0.000 0.442 84 T N -0.091 114.151 114.554 -0.521 0.000 2.926 84 T HA 0.170 4.520 4.350 0.000 0.000 0.307 84 T C -2.043 172.295 174.700 -0.602 0.000 1.059 84 T CA -1.156 60.587 62.100 -0.596 0.000 1.122 84 T CB 0.307 68.638 68.868 -0.895 0.000 0.972 84 T HN 0.401 nan 8.240 nan 0.000 0.545 85 P HA -0.014 nan 4.420 nan 0.000 0.221 85 P C 0.637 177.820 177.300 -0.196 0.000 1.145 85 P CA 0.784 63.712 63.100 -0.288 0.000 0.795 85 P CB -0.211 31.401 31.700 -0.147 0.000 0.775 86 F N -2.320 117.622 119.950 -0.014 0.000 2.668 86 F HA 0.389 4.916 4.527 0.000 0.000 0.297 86 F C 1.343 177.136 175.800 -0.012 0.000 1.124 86 F CA -0.499 57.496 58.000 -0.008 0.000 1.353 86 F CB -1.473 37.528 39.000 0.002 0.000 0.992 86 F HN -0.168 nan 8.300 nan 0.000 0.524 87 S N -1.090 114.610 115.700 -0.001 0.000 2.528 87 S HA 0.123 4.593 4.470 0.000 0.000 0.219 87 S C 0.812 175.434 174.600 0.038 0.000 0.985 87 S CA 0.540 58.761 58.200 0.036 0.000 0.914 87 S CB -0.881 62.270 63.200 -0.083 0.000 0.776 87 S HN 0.455 nan 8.310 nan 0.000 0.526 88 T N -1.745 112.824 114.554 0.025 0.000 2.888 88 T HA 0.459 4.809 4.350 0.000 0.000 0.288 88 T C -0.024 174.700 174.700 0.040 0.000 1.063 88 T CA -0.707 61.407 62.100 0.023 0.000 1.010 88 T CB 1.178 70.043 68.868 -0.004 0.000 1.214 88 T HN -0.144 nan 8.240 nan 0.000 0.533 89 D N 0.392 120.812 120.400 0.034 0.000 2.117 89 D HA -0.017 4.623 4.640 0.000 0.000 0.198 89 D C 0.376 176.696 176.300 0.033 0.000 0.982 89 D CA 1.222 55.244 54.000 0.037 0.000 0.828 89 D CB 0.350 41.171 40.800 0.035 0.000 0.967 89 D HN 0.587 nan 8.370 nan 0.000 0.464 90 E N 1.052 121.266 120.200 0.023 0.000 2.216 90 E HA 0.210 4.560 4.350 0.000 0.000 0.279 90 E C -0.009 176.599 176.600 0.012 0.000 0.997 90 E CA -0.575 55.836 56.400 0.018 0.000 0.817 90 E CB 1.982 31.688 29.700 0.010 0.000 1.096 90 E HN -0.044 nan 8.360 nan 0.000 0.393 91 R N 3.201 123.711 120.500 0.018 0.000 2.458 91 R HA -0.016 4.324 4.340 0.000 0.000 0.303 91 R C -0.265 176.026 176.300 -0.015 0.000 1.013 91 R CA 0.277 56.383 56.100 0.011 0.000 1.026 91 R CB 0.344 30.659 30.300 0.025 0.000 0.948 91 R HN 0.316 nan 8.270 nan 0.000 0.417 92 K N 3.400 123.773 120.400 -0.046 0.000 2.249 92 K HA 0.023 4.343 4.320 0.000 0.000 0.280 92 K C 0.105 176.673 176.600 -0.053 0.000 1.033 92 K CA -0.578 55.670 56.287 -0.064 0.000 0.946 92 K CB 0.600 33.029 32.500 -0.118 0.000 1.005 92 K HN 0.525 nan 8.250 nan 0.000 0.469 93 N N 4.277 122.959 118.700 -0.031 0.000 2.447 93 N HA -0.013 4.727 4.740 0.000 0.000 0.263 93 N C -1.484 174.025 175.510 -0.002 0.000 1.226 93 N CA -1.198 51.846 53.050 -0.011 0.000 0.906 93 N CB 0.868 39.355 38.487 -0.000 0.000 1.060 93 N HN 0.340 nan 8.380 nan 0.000 0.468 94 P HA -0.045 nan 4.420 nan 0.000 0.223 94 P C -0.051 177.357 177.300 0.181 0.000 1.151 94 P CA 0.437 63.617 63.100 0.134 0.000 0.787 94 P CB 0.063 31.822 31.700 0.098 0.000 0.788 95 A N 1.861 124.728 122.820 0.079 0.000 2.540 95 A HA 0.284 4.604 4.320 0.000 0.000 0.239 95 A C -2.091 175.539 177.584 0.076 0.000 1.061 95 A CA -0.810 51.263 52.037 0.060 0.000 0.758 95 A CB -1.116 17.903 19.000 0.032 0.000 0.991 95 A HN 0.102 nan 8.150 nan 0.000 0.502 96 P HA 0.196 nan 4.420 nan 0.000 0.271 96 P C -0.058 177.276 177.300 0.057 0.000 1.220 96 P CA -0.037 63.119 63.100 0.094 0.000 0.768 96 P CB 0.907 32.659 31.700 0.086 0.000 0.848 97 S N 2.824 118.555 115.700 0.052 0.000 2.652 97 S HA 0.325 4.795 4.470 0.000 0.000 0.270 97 S C 1.252 175.874 174.600 0.036 0.000 1.243 97 S CA -0.748 57.472 58.200 0.033 0.000 0.999 97 S CB 1.235 64.448 63.200 0.022 0.000 0.973 97 S HN 0.299 nan 8.310 nan 0.000 0.544 98 R N 0.555 121.068 120.500 0.021 0.000 2.103 98 R HA -0.126 4.214 4.340 0.000 0.000 0.242 98 R C 2.503 178.813 176.300 0.017 0.000 1.142 98 R CA 1.618 57.727 56.100 0.015 0.000 0.960 98 R CB -0.452 29.851 30.300 0.005 0.000 0.858 98 R HN 0.703 nan 8.270 nan 0.000 0.439 99 R N 1.500 122.012 120.500 0.019 0.000 2.091 99 R HA -0.180 4.160 4.340 0.000 0.000 0.238 99 R C 1.763 178.097 176.300 0.055 0.000 1.136 99 R CA 1.786 57.898 56.100 0.020 0.000 0.959 99 R CB -0.022 30.291 30.300 0.022 0.000 0.856 99 R HN 0.343 nan 8.270 nan 0.000 0.437 100 E N 0.064 120.330 120.200 0.110 0.000 2.106 100 E HA -0.166 4.184 4.350 0.000 0.000 0.192 100 E C 2.050 178.738 176.600 0.147 0.000 0.984 100 E CA 1.334 57.865 56.400 0.218 0.000 0.806 100 E CB -0.062 29.752 29.700 0.190 0.000 0.750 100 E HN 0.396 nan 8.360 nan 0.000 0.458 101 I N 1.165 121.782 120.570 0.078 0.000 2.179 101 I HA -0.281 3.889 4.170 0.000 0.000 0.242 101 I C 2.686 178.812 176.117 0.015 0.000 1.088 101 I CA 1.238 62.565 61.300 0.045 0.000 1.357 101 I CB -0.225 37.792 38.000 0.030 0.000 1.051 101 I HN 0.144 nan 8.210 nan 0.000 0.409 102 E N 1.395 121.594 120.200 -0.002 0.000 2.038 102 E HA -0.230 4.120 4.350 0.000 0.000 0.195 102 E C 2.372 178.932 176.600 -0.067 0.000 1.000 102 E CA 1.366 57.747 56.400 -0.031 0.000 0.803 102 E CB -0.073 29.604 29.700 -0.038 0.000 0.750 102 E HN 0.449 nan 8.360 nan 0.000 0.448 103 L N 0.622 121.779 121.223 -0.110 0.000 2.131 103 L HA -0.144 4.196 4.340 0.000 0.000 0.210 103 L C 2.697 179.447 176.870 -0.201 0.000 1.092 103 L CA 0.873 55.558 54.840 -0.258 0.000 0.759 103 L CB -0.313 41.400 42.059 -0.576 0.000 0.903 103 L HN 0.130 nan 8.230 nan 0.000 0.435 104 S N -0.319 115.351 115.700 -0.049 0.000 2.370 104 S HA -0.216 4.254 4.470 0.000 0.000 0.226 104 S C 2.013 176.598 174.600 -0.026 0.000 1.033 104 S CA 1.354 59.563 58.200 0.015 0.000 1.011 104 S CB -0.145 63.093 63.200 0.063 0.000 0.852 104 S HN 0.328 nan 8.310 nan 0.000 0.457 105 K N 1.074 121.455 120.400 -0.032 0.000 2.025 105 K HA -0.048 4.272 4.320 0.000 0.000 0.207 105 K C 2.025 178.600 176.600 -0.042 0.000 1.049 105 K CA 1.193 57.461 56.287 -0.032 0.000 0.933 105 K CB -0.337 32.148 32.500 -0.026 0.000 0.714 105 K HN 0.202 nan 8.250 nan 0.000 0.438 106 V N 1.803 121.680 119.914 -0.062 0.000 2.343 106 V HA -0.257 3.863 4.120 0.000 0.000 0.247 106 V C 2.349 178.403 176.094 -0.068 0.000 1.051 106 V CA 1.649 63.909 62.300 -0.066 0.000 1.036 106 V CB -0.284 31.485 31.823 -0.090 0.000 0.654 106 V HN 0.299 nan 8.190 nan 0.000 0.451 107 I N -0.588 119.928 120.570 -0.089 0.000 2.202 107 I HA -0.234 3.936 4.170 0.000 0.000 0.242 107 I C 2.734 178.829 176.117 -0.037 0.000 1.091 107 I CA 1.592 62.851 61.300 -0.070 0.000 1.368 107 I CB -0.449 37.506 38.000 -0.075 0.000 1.058 107 I HN 0.201 nan 8.210 nan 0.000 0.410 108 R N 1.159 121.639 120.500 -0.033 0.000 2.096 108 R HA -0.231 4.109 4.340 0.000 0.000 0.240 108 R C 2.135 178.424 176.300 -0.018 0.000 1.139 108 R CA 1.966 58.051 56.100 -0.025 0.000 0.952 108 R CB -0.182 30.101 30.300 -0.028 0.000 0.854 108 R HN 0.420 nan 8.270 nan 0.000 0.436 109 E N -0.371 119.817 120.200 -0.019 0.000 2.110 109 E HA -0.180 4.170 4.350 0.000 0.000 0.193 109 E C 1.950 178.546 176.600 -0.006 0.000 0.988 109 E CA 1.035 57.428 56.400 -0.011 0.000 0.804 109 E CB -0.101 29.591 29.700 -0.012 0.000 0.745 109 E HN 0.470 nan 8.360 nan 0.000 0.458 110 A N 1.291 124.105 122.820 -0.011 0.000 1.908 110 A HA -0.171 4.149 4.320 0.000 0.000 0.218 110 A C 2.192 179.776 177.584 0.000 0.000 1.181 110 A CA 1.123 53.157 52.037 -0.006 0.000 0.627 110 A CB -0.610 18.380 19.000 -0.017 0.000 0.818 110 A HN 0.135 nan 8.150 nan 0.000 0.445 111 L N -0.834 120.388 121.223 -0.002 0.000 2.093 111 L HA -0.150 4.190 4.340 0.000 0.000 0.208 111 L C 2.517 179.396 176.870 0.015 0.000 1.085 111 L CA 1.252 56.097 54.840 0.007 0.000 0.755 111 L CB -0.544 41.517 42.059 0.004 0.000 0.904 111 L HN 0.462 nan 8.230 nan 0.000 0.435 112 E N -0.022 120.184 120.200 0.010 0.000 2.153 112 E HA -0.184 4.166 4.350 0.000 0.000 0.194 112 E C 2.233 178.843 176.600 0.018 0.000 0.988 112 E CA 1.483 57.892 56.400 0.015 0.000 0.811 112 E CB -0.026 29.679 29.700 0.009 0.000 0.746 112 E HN 0.532 nan 8.360 nan 0.000 0.466 113 S N -0.004 115.704 115.700 0.014 0.000 2.481 113 S HA 0.077 4.547 4.470 0.000 0.000 0.231 113 S C 1.831 176.442 174.600 0.018 0.000 0.996 113 S CA 0.625 58.834 58.200 0.014 0.000 0.942 113 S CB 0.393 63.600 63.200 0.012 0.000 0.768 113 S HN 0.247 nan 8.310 nan 0.000 0.520 114 A N 1.030 123.864 122.820 0.024 0.000 1.984 114 A HA 0.544 4.864 4.320 0.000 0.000 0.203 114 A C 0.808 178.417 177.584 0.042 0.000 1.292 114 A CA 0.119 52.174 52.037 0.031 0.000 0.782 114 A CB -0.157 18.862 19.000 0.032 0.000 0.924 114 A HN 0.352 nan 8.150 nan 0.000 0.475 115 V N 2.006 121.949 119.914 0.048 0.000 2.555 115 V HA 0.120 4.240 4.120 0.000 0.000 0.286 115 V C 0.249 176.390 176.094 0.077 0.000 1.044 115 V CA -0.037 62.306 62.300 0.072 0.000 1.026 115 V CB 0.999 32.867 31.823 0.075 0.000 0.981 115 V HN 0.424 nan 8.190 nan 0.000 0.480 116 L N 6.171 127.449 121.223 0.092 0.000 2.376 116 L HA 0.059 4.399 4.340 0.000 0.000 0.250 116 L C 1.492 178.405 176.870 0.071 0.000 1.335 116 L CA -0.178 54.695 54.840 0.054 0.000 1.214 116 L CB 0.031 42.100 42.059 0.017 0.000 1.395 116 L HN 0.804 nan 8.230 nan 0.000 0.424 117 V N -1.750 118.217 119.914 0.089 0.000 2.594 117 V HA -0.210 3.910 4.120 0.000 0.000 0.253 117 V C 1.888 178.017 176.094 0.058 0.000 1.069 117 V CA 1.302 63.682 62.300 0.133 0.000 1.082 117 V CB -0.457 31.424 31.823 0.095 0.000 0.680 117 V HN 0.565 nan 8.190 nan 0.000 0.469 118 E N 0.915 121.103 120.200 -0.019 0.000 2.204 118 E HA -0.095 4.255 4.350 0.000 0.000 0.195 118 E C 1.821 178.325 176.600 -0.159 0.000 0.990 118 E CA 0.996 57.360 56.400 -0.060 0.000 0.821 118 E CB -0.492 29.175 29.700 -0.055 0.000 0.750 118 E HN 0.487 nan 8.360 nan 0.000 0.477 119 L N -0.724 120.296 121.223 -0.338 0.000 2.265 119 L HA -0.068 4.272 4.340 0.000 0.000 0.215 119 L C 0.258 176.636 176.870 -0.820 0.000 1.117 119 L CA 1.329 55.746 54.840 -0.705 0.000 0.782 119 L CB -0.215 41.158 42.059 -1.143 0.000 0.914 119 L HN 0.088 nan 8.230 nan 0.000 0.441 120 F N -0.809 119.146 119.950 0.009 0.000 2.523 120 F HA 0.375 4.902 4.527 0.000 0.000 0.322 120 F C -2.162 173.643 175.800 0.009 0.000 1.361 120 F CA -2.362 55.645 58.000 0.010 0.000 1.151 120 F CB 0.058 39.065 39.000 0.013 0.000 1.391 120 F HN -0.153 nan 8.300 nan 0.000 0.566 121 P HA 0.117 nan 4.420 nan 0.000 0.269 121 P C 0.320 177.669 177.300 0.082 0.000 1.215 121 P CA 0.018 63.161 63.100 0.072 0.000 0.780 121 P CB 0.577 32.298 31.700 0.035 0.000 0.898 122 R N -2.254 118.281 120.500 0.058 0.000 4.000 122 R HA -0.123 4.217 4.340 0.000 0.000 0.362 122 R C 0.370 176.699 176.300 0.048 0.000 1.183 122 R CA 1.479 57.606 56.100 0.045 0.000 1.011 122 R CB -3.190 27.134 30.300 0.039 0.000 1.501 122 R HN 0.753 nan 8.270 nan 0.000 0.553 123 T N -3.282 111.313 114.554 0.067 0.000 2.940 123 T HA 0.870 5.220 4.350 0.000 0.000 0.288 123 T C -0.087 174.634 174.700 0.035 0.000 1.045 123 T CA -0.233 61.898 62.100 0.053 0.000 1.018 123 T CB 2.895 71.803 68.868 0.068 0.000 1.151 123 T HN 0.331 nan 8.240 nan 0.000 0.529 124 A N 1.152 123.981 122.820 0.015 0.000 2.365 124 A HA 0.788 5.108 4.320 0.000 0.000 0.318 124 A C -0.623 176.961 177.584 0.000 0.000 1.091 124 A CA -1.053 50.990 52.037 0.009 0.000 0.763 124 A CB 0.700 19.704 19.000 0.007 0.000 1.248 124 A HN 0.881 nan 8.150 nan 0.000 0.442 125 I N 2.307 122.875 120.570 -0.004 0.000 2.382 125 I HA 0.250 4.420 4.170 0.000 0.000 0.285 125 I C -1.067 175.058 176.117 0.012 0.000 1.007 125 I CA -0.575 60.720 61.300 -0.008 0.000 1.142 125 I CB 1.705 39.683 38.000 -0.037 0.000 1.289 125 I HN 0.493 nan 8.210 nan 0.000 0.453 126 D N 6.573 127.022 120.400 0.082 0.000 2.274 126 D HA 0.334 4.974 4.640 0.000 0.000 0.239 126 D C -0.455 175.901 176.300 0.093 0.000 1.104 126 D CA -0.084 53.959 54.000 0.072 0.000 0.840 126 D CB 2.353 43.345 40.800 0.321 0.000 1.100 126 D HN 0.041 nan 8.370 nan 0.000 0.477 127 V N 3.759 123.594 119.914 -0.132 0.000 2.350 127 V HA 0.356 4.476 4.120 0.000 0.000 0.285 127 V C -0.563 175.424 176.094 -0.180 0.000 1.014 127 V CA -0.743 61.531 62.300 -0.043 0.000 0.831 127 V CB 0.421 32.222 31.823 -0.036 0.000 1.000 127 V HN 0.310 nan 8.190 nan 0.000 0.433 128 F N 2.217 122.240 119.950 0.123 0.000 2.427 128 F HA 0.636 5.163 4.527 0.000 0.000 0.346 128 F C 0.665 176.520 175.800 0.091 0.000 1.120 128 F CA -0.312 57.756 58.000 0.113 0.000 1.033 128 F CB 2.144 41.234 39.000 0.151 0.000 1.126 128 F HN 0.293 nan 8.300 nan 0.000 0.462 129 T N 3.408 118.093 114.554 0.219 0.000 2.848 129 T HA 0.421 4.771 4.350 0.000 0.000 0.285 129 T C -0.975 173.784 174.700 0.099 0.000 0.995 129 T CA -0.679 61.510 62.100 0.147 0.000 0.970 129 T CB 1.101 70.053 68.868 0.139 0.000 0.976 129 T HN 0.361 nan 8.240 nan 0.000 0.441 130 E N 2.865 123.109 120.200 0.072 0.000 2.241 130 E HA 0.355 4.705 4.350 0.000 0.000 0.263 130 E C -0.916 175.670 176.600 -0.023 0.000 0.882 130 E CA -0.731 55.685 56.400 0.026 0.000 0.769 130 E CB 2.173 31.923 29.700 0.083 0.000 1.185 130 E HN 0.422 nan 8.360 nan 0.000 0.415 131 I N 3.834 124.324 120.570 -0.135 0.000 2.379 131 I HA 0.027 4.197 4.170 0.000 0.000 0.290 131 I C 1.440 177.522 176.117 -0.058 0.000 1.063 131 I CA 0.346 61.589 61.300 -0.095 0.000 1.351 131 I CB 0.467 38.372 38.000 -0.158 0.000 1.410 131 I HN 0.511 nan 8.210 nan 0.000 0.505 132 L N 5.236 126.481 121.223 0.037 0.000 2.249 132 L HA 0.161 4.501 4.340 0.000 0.000 0.207 132 L C 0.331 177.284 176.870 0.139 0.000 1.090 132 L CA 0.501 55.413 54.840 0.121 0.000 0.802 132 L CB -0.267 41.887 42.059 0.158 0.000 0.947 132 L HN 0.564 nan 8.230 nan 0.000 0.453 133 Q N -0.451 119.403 119.800 0.090 0.000 2.315 133 Q HA 0.665 5.005 4.340 0.000 0.000 0.273 133 Q C -1.215 174.817 176.000 0.054 0.000 1.053 133 Q CA -0.460 55.392 55.803 0.081 0.000 0.817 133 Q CB 2.814 31.605 28.738 0.088 0.000 1.326 133 Q HN 0.119 nan 8.270 nan 0.000 0.423 134 A N 1.441 124.284 122.820 0.039 0.000 2.303 134 A HA 0.560 4.880 4.320 0.000 0.000 0.320 134 A C -0.790 176.818 177.584 0.040 0.000 1.192 134 A CA -0.306 51.751 52.037 0.034 0.000 0.821 134 A CB 0.710 19.718 19.000 0.013 0.000 1.188 134 A HN 0.679 nan 8.150 nan 0.000 0.492 135 D N 1.287 121.715 120.400 0.046 0.000 2.992 135 D HA 0.478 5.118 4.640 0.000 0.000 0.372 135 D C 0.007 176.332 176.300 0.041 0.000 1.374 135 D CA 0.949 54.976 54.000 0.044 0.000 0.769 135 D CB 0.211 41.042 40.800 0.052 0.000 1.215 135 D HN 1.509 nan 8.370 nan 0.000 0.473 136 A N -0.841 121.999 122.820 0.032 0.000 2.435 136 A HA 0.327 4.647 4.320 0.000 0.000 0.686 136 A C 1.308 178.907 177.584 0.025 0.000 0.138 136 A CA 0.725 52.775 52.037 0.023 0.000 0.024 136 A CB -1.306 17.704 19.000 0.017 0.000 3.974 136 A HN 1.416 nan 8.150 nan 0.000 0.548 137 G N 0.187 108.992 108.800 0.008 0.000 2.143 137 G HA2 -0.061 3.899 3.960 0.000 0.000 0.249 137 G HA3 -0.061 3.899 3.960 0.000 0.000 0.249 137 G C 1.326 176.230 174.900 0.006 0.000 0.981 137 G CA 1.385 46.482 45.100 -0.006 0.000 0.665 137 G HN 2.280 nan 8.290 nan 0.000 0.528 138 S N 0.617 116.346 115.700 0.049 0.000 2.374 138 S HA -0.221 4.249 4.470 0.000 0.000 0.227 138 S C 2.340 177.030 174.600 0.150 0.000 1.037 138 S CA 1.830 60.102 58.200 0.120 0.000 1.024 138 S CB -0.357 62.958 63.200 0.191 0.000 0.861 138 S HN 0.994 nan 8.310 nan 0.000 0.456 139 R N 1.660 122.174 120.500 0.023 0.000 2.105 139 R HA -0.045 4.295 4.340 0.000 0.000 0.239 139 R C 2.010 178.248 176.300 -0.104 0.000 1.135 139 R CA 1.487 57.489 56.100 -0.165 0.000 0.967 139 R CB -0.756 29.351 30.300 -0.322 0.000 0.861 139 R HN 0.373 nan 8.270 nan 0.000 0.442 140 L N 0.859 122.024 121.223 -0.097 0.000 2.095 140 L HA -0.034 4.306 4.340 0.000 0.000 0.204 140 L C 2.574 179.323 176.870 -0.201 0.000 1.080 140 L CA 0.436 55.195 54.840 -0.136 0.000 0.759 140 L CB -0.254 41.725 42.059 -0.133 0.000 0.914 140 L HN -0.022 nan 8.230 nan 0.000 0.439 141 V N -0.570 119.242 119.914 -0.171 0.000 2.343 141 V HA -0.308 3.812 4.120 0.000 0.000 0.247 141 V C 2.778 178.787 176.094 -0.141 0.000 1.051 141 V CA 2.072 64.221 62.300 -0.252 0.000 1.036 141 V CB -0.516 31.284 31.823 -0.037 0.000 0.654 141 V HN 0.557 nan 8.190 nan 0.000 0.451 142 S N 0.114 115.821 115.700 0.012 0.000 2.359 142 S HA -0.226 4.244 4.470 0.000 0.000 0.224 142 S C 2.018 176.633 174.600 0.024 0.000 1.035 142 S CA 2.091 60.346 58.200 0.091 0.000 1.018 142 S CB -0.425 62.951 63.200 0.294 0.000 0.876 142 S HN 0.413 nan 8.310 nan 0.000 0.448 143 L N 1.318 122.520 121.223 -0.035 0.000 2.046 143 L HA 0.062 4.402 4.340 0.000 0.000 0.208 143 L C 2.446 179.272 176.870 -0.073 0.000 1.077 143 L CA 2.084 56.893 54.840 -0.052 0.000 0.747 143 L CB -0.737 41.275 42.059 -0.078 0.000 0.896 143 L HN 0.422 nan 8.230 nan 0.000 0.432 144 M N -1.121 118.373 119.600 -0.178 0.000 2.132 144 M HA -0.137 4.344 4.480 0.000 0.000 0.263 144 M C 2.316 178.594 176.300 -0.037 0.000 1.065 144 M CA 1.598 56.777 55.300 -0.202 0.000 1.122 144 M CB -0.610 31.626 32.600 -0.607 0.000 1.365 144 M HN 0.436 nan 8.290 nan 0.000 0.411 145 A N 0.737 123.549 122.820 -0.013 0.000 1.908 145 A HA -0.144 4.176 4.320 0.000 0.000 0.218 145 A C 2.387 180.024 177.584 0.089 0.000 1.181 145 A CA 2.182 54.298 52.037 0.132 0.000 0.627 145 A CB -1.020 18.067 19.000 0.145 0.000 0.818 145 A HN 0.506 nan 8.150 nan 0.000 0.445 146 A N -0.891 121.962 122.820 0.055 0.000 1.865 146 A HA -0.151 4.169 4.320 0.000 0.000 0.217 146 A C 2.500 180.108 177.584 0.040 0.000 1.191 146 A CA 2.360 54.424 52.037 0.046 0.000 0.623 146 A CB -1.225 17.796 19.000 0.034 0.000 0.826 146 A HN 0.604 nan 8.150 nan 0.000 0.444 147 S N -0.533 115.188 115.700 0.035 0.000 2.365 147 S HA -0.171 4.299 4.470 0.000 0.000 0.225 147 S C 1.916 176.551 174.600 0.058 0.000 1.039 147 S CA 1.809 60.036 58.200 0.044 0.000 1.033 147 S CB -0.521 62.706 63.200 0.045 0.000 0.887 147 S HN 0.456 nan 8.310 nan 0.000 0.447 148 L N 0.826 122.096 121.223 0.078 0.000 2.109 148 L HA 0.020 4.360 4.340 0.000 0.000 0.207 148 L C 2.858 179.760 176.870 0.053 0.000 1.086 148 L CA 1.058 55.946 54.840 0.079 0.000 0.760 148 L CB -0.585 41.547 42.059 0.122 0.000 0.910 148 L HN 0.388 nan 8.230 nan 0.000 0.437 149 A N 0.097 122.946 122.820 0.048 0.000 1.933 149 A HA -0.142 4.178 4.320 0.000 0.000 0.218 149 A C 2.257 179.841 177.584 0.001 0.000 1.175 149 A CA 1.343 53.392 52.037 0.019 0.000 0.628 149 A CB -0.622 18.388 19.000 0.017 0.000 0.814 149 A HN 0.339 nan 8.150 nan 0.000 0.444 150 L N -0.777 120.453 121.223 0.012 0.000 2.046 150 L HA -0.185 4.155 4.340 0.000 0.000 0.208 150 L C 3.106 179.984 176.870 0.013 0.000 1.077 150 L CA 1.110 55.954 54.840 0.007 0.000 0.747 150 L CB -0.518 41.553 42.059 0.020 0.000 0.896 150 L HN 0.421 nan 8.230 nan 0.000 0.432 151 A N -0.139 122.697 122.820 0.027 0.000 1.877 151 A HA -0.306 4.014 4.320 0.000 0.000 0.216 151 A C 1.983 179.577 177.584 0.016 0.000 1.186 151 A CA 2.182 54.236 52.037 0.028 0.000 0.620 151 A CB -0.752 18.269 19.000 0.035 0.000 0.822 151 A HN 0.444 nan 8.150 nan 0.000 0.443 152 D N -0.226 120.180 120.400 0.011 0.000 2.182 152 D HA -0.046 4.594 4.640 0.000 0.000 0.201 152 D C 1.818 178.111 176.300 -0.012 0.000 0.986 152 D CA 1.440 55.441 54.000 0.001 0.000 0.847 152 D CB -0.159 40.641 40.800 -0.000 0.000 0.942 152 D HN 0.364 nan 8.370 nan 0.000 0.467 153 A N -0.769 122.038 122.820 -0.022 0.000 2.206 153 A HA 0.350 4.670 4.320 0.000 0.000 0.211 153 A C 1.858 179.429 177.584 -0.021 0.000 1.158 153 A CA 1.109 53.124 52.037 -0.037 0.000 0.761 153 A CB -0.641 18.322 19.000 -0.062 0.000 0.801 153 A HN 0.471 nan 8.150 nan 0.000 0.473 154 G N -0.876 107.924 108.800 0.001 0.000 2.176 154 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 154 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 154 G C 0.036 174.961 174.900 0.042 0.000 1.024 154 G CA 0.330 45.444 45.100 0.022 0.000 0.755 154 G HN 0.485 nan 8.290 nan 0.000 0.507 155 I N 1.679 122.268 120.570 0.031 0.000 2.352 155 I HA 0.259 4.429 4.170 0.000 0.000 0.290 155 I C -1.694 174.495 176.117 0.120 0.000 1.036 155 I CA -2.221 59.120 61.300 0.068 0.000 1.336 155 I CB 1.160 39.158 38.000 -0.002 0.000 1.407 155 I HN -0.109 nan 8.210 nan 0.000 0.497 156 P HA 0.202 nan 4.420 nan 0.000 0.267 156 P C -0.796 176.572 177.300 0.113 0.000 1.205 156 P CA 0.221 63.401 63.100 0.133 0.000 0.765 156 P CB 0.532 32.310 31.700 0.130 0.000 0.828 157 M N 1.770 121.418 119.600 0.080 0.000 2.667 157 M HA 0.411 4.891 4.480 0.000 0.000 0.286 157 M C 1.366 177.699 176.300 0.054 0.000 1.270 157 M CA -0.827 54.514 55.300 0.068 0.000 0.826 157 M CB 2.362 35.002 32.600 0.067 0.000 1.743 157 M HN 0.139 nan 8.290 nan 0.000 0.460 158 R N 0.249 120.777 120.500 0.046 0.000 2.092 158 R HA 0.011 4.351 4.340 0.000 0.000 0.231 158 R C -0.172 176.157 176.300 0.048 0.000 1.119 158 R CA 1.172 57.295 56.100 0.037 0.000 0.970 158 R CB 0.063 30.379 30.300 0.026 0.000 0.864 158 R HN 0.605 nan 8.270 nan 0.000 0.440 159 D N -2.429 118.008 120.400 0.062 0.000 2.755 159 D HA 0.186 4.826 4.640 0.000 0.000 0.277 159 D C -1.211 175.158 176.300 0.115 0.000 1.261 159 D CA -0.563 53.495 54.000 0.096 0.000 0.759 159 D CB 0.603 41.443 40.800 0.066 0.000 1.279 159 D HN -0.186 nan 8.370 nan 0.000 0.420 160 L N 0.731 122.074 121.223 0.200 0.000 2.472 160 L HA 0.458 4.798 4.340 0.000 0.000 0.260 160 L C 0.310 177.270 176.870 0.150 0.000 1.209 160 L CA -0.517 54.439 54.840 0.194 0.000 0.817 160 L CB 0.372 42.582 42.059 0.252 0.000 1.106 160 L HN 0.337 nan 8.230 nan 0.000 0.479 161 I N 1.038 121.671 120.570 0.105 0.000 2.378 161 I HA 0.507 4.677 4.170 0.000 0.000 0.291 161 I C -0.160 175.990 176.117 0.055 0.000 0.992 161 I CA -0.255 61.074 61.300 0.048 0.000 1.154 161 I CB 1.776 39.783 38.000 0.013 0.000 1.315 161 I HN 0.598 nan 8.210 nan 0.000 0.448 162 A N 4.522 127.362 122.820 0.034 0.000 2.365 162 A HA 0.959 5.279 4.320 0.000 0.000 0.318 162 A C -0.352 177.216 177.584 -0.026 0.000 1.091 162 A CA -0.551 51.504 52.037 0.029 0.000 0.763 162 A CB 1.712 20.780 19.000 0.113 0.000 1.248 162 A HN 0.817 nan 8.150 nan 0.000 0.442 163 G N -0.365 108.400 108.800 -0.059 0.000 2.718 163 G HA2 0.733 4.693 3.960 0.000 0.000 0.295 163 G HA3 0.733 4.693 3.960 0.000 0.000 0.295 163 G C -1.159 173.703 174.900 -0.064 0.000 1.421 163 G CA 0.010 45.070 45.100 -0.067 0.000 0.902 163 G HN 1.813 nan 8.290 nan 0.000 0.501 164 V N -1.683 118.199 119.914 -0.052 0.000 3.049 164 V HA 0.910 5.030 4.120 0.000 0.000 0.309 164 V C 0.163 176.218 176.094 -0.065 0.000 1.148 164 V CA -1.105 61.171 62.300 -0.041 0.000 0.990 164 V CB 1.312 33.130 31.823 -0.008 0.000 1.039 164 V HN 1.691 nan 8.190 nan 0.000 0.430 165 A N 2.033 124.819 122.820 -0.056 0.000 2.320 165 A HA 0.801 5.121 4.320 0.000 0.000 0.287 165 A C -0.319 177.239 177.584 -0.044 0.000 1.181 165 A CA -0.465 51.530 52.037 -0.070 0.000 0.831 165 A CB 1.135 20.100 19.000 -0.058 0.000 1.102 165 A HN 1.405 nan 8.150 nan 0.000 0.513 166 V N 2.081 121.960 119.914 -0.057 0.000 2.994 166 V HA 0.943 5.063 4.120 0.000 0.000 0.318 166 V C 0.580 176.661 176.094 -0.022 0.000 1.085 166 V CA 0.719 63.004 62.300 -0.025 0.000 0.998 166 V CB 2.170 33.983 31.823 -0.017 0.000 1.063 166 V HN 1.522 nan 8.190 nan 0.000 0.447 167 G N 2.835 111.637 108.800 0.003 0.000 2.554 167 G HA2 0.477 4.437 3.960 0.000 0.000 0.306 167 G HA3 0.477 4.437 3.960 0.000 0.000 0.306 167 G C -1.828 173.089 174.900 0.028 0.000 1.320 167 G CA -0.666 44.441 45.100 0.012 0.000 0.800 167 G HN 0.689 nan 8.290 nan 0.000 0.481 168 K N -0.359 120.061 120.400 0.034 0.000 2.507 168 K HA 0.679 4.999 4.320 0.000 0.000 0.252 168 K C 0.458 177.086 176.600 0.046 0.000 0.943 168 K CA -0.170 56.141 56.287 0.041 0.000 0.808 168 K CB 1.806 34.333 32.500 0.045 0.000 1.142 168 K HN 0.629 nan 8.250 nan 0.000 0.426 169 A N 3.092 125.940 122.820 0.047 0.000 2.134 169 A HA 0.184 4.504 4.320 0.000 0.000 0.223 169 A C 0.006 177.621 177.584 0.052 0.000 1.738 169 A CA 0.476 52.546 52.037 0.055 0.000 0.722 169 A CB 0.063 19.093 19.000 0.050 0.000 1.346 169 A HN 0.689 nan 8.150 nan 0.000 0.557 170 D N -0.846 119.577 120.400 0.039 0.000 3.018 170 D HA 0.435 5.075 4.640 0.000 0.000 0.331 170 D C 0.696 177.014 176.300 0.029 0.000 1.334 170 D CA 0.778 54.797 54.000 0.033 0.000 0.900 170 D CB 0.239 41.052 40.800 0.021 0.000 1.059 170 D HN 0.700 nan 8.370 nan 0.000 0.498 171 G N -0.350 108.470 108.800 0.034 0.000 2.205 171 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 171 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 171 G C 0.422 175.341 174.900 0.031 0.000 0.980 171 G CA 0.211 45.330 45.100 0.031 0.000 0.632 171 G HN 0.379 nan 8.290 nan 0.000 0.533 172 V N 1.732 121.665 119.914 0.031 0.000 2.427 172 V HA 0.556 4.676 4.120 0.000 0.000 0.286 172 V C 0.873 176.986 176.094 0.032 0.000 1.034 172 V CA -0.741 61.576 62.300 0.029 0.000 0.893 172 V CB 1.647 33.485 31.823 0.025 0.000 0.982 172 V HN 0.306 nan 8.190 nan 0.000 0.452 173 I N 6.491 127.080 120.570 0.031 0.000 2.471 173 I HA 0.305 4.475 4.170 0.000 0.000 0.286 173 I C 0.105 176.240 176.117 0.029 0.000 1.079 173 I CA 0.544 61.863 61.300 0.032 0.000 1.398 173 I CB 0.390 38.410 38.000 0.033 0.000 1.403 173 I HN 0.589 nan 8.210 nan 0.000 0.530 174 I N 4.541 125.129 120.570 0.029 0.000 2.934 174 I HA 0.631 4.801 4.170 0.000 0.000 0.306 174 I C -1.333 174.799 176.117 0.026 0.000 1.110 174 I CA -1.208 60.109 61.300 0.028 0.000 1.019 174 I CB 2.088 40.107 38.000 0.032 0.000 1.227 174 I HN 0.307 nan 8.210 nan 0.000 0.434 175 L N 3.783 125.023 121.223 0.029 0.000 2.313 175 L HA 0.571 4.911 4.340 0.000 0.000 0.283 175 L C -0.740 176.150 176.870 0.033 0.000 1.013 175 L CA 0.387 55.244 54.840 0.028 0.000 0.816 175 L CB 1.073 43.152 42.059 0.034 0.000 1.236 175 L HN 0.828 nan 8.230 nan 0.000 0.419 176 D N 3.757 124.173 120.400 0.025 0.000 4.161 176 D HA -0.171 4.469 4.640 0.000 0.000 0.246 176 D C -1.233 175.087 176.300 0.034 0.000 1.064 176 D CA 0.706 54.725 54.000 0.031 0.000 1.187 176 D CB -0.400 40.432 40.800 0.052 0.000 0.871 176 D HN 0.529 nan 8.370 nan 0.000 0.413 177 L N 2.413 123.651 121.223 0.024 0.000 2.397 177 L HA 0.319 4.659 4.340 0.000 0.000 0.271 177 L C 1.577 178.469 176.870 0.037 0.000 1.148 177 L CA -0.589 54.269 54.840 0.030 0.000 0.825 177 L CB 0.429 42.500 42.059 0.021 0.000 1.117 177 L HN 0.314 nan 8.230 nan 0.000 0.456 178 N N 1.259 119.987 118.700 0.046 0.000 2.307 178 N HA -0.091 4.649 4.740 0.000 0.000 0.230 178 N C 1.026 176.565 175.510 0.047 0.000 1.297 178 N CA -0.228 52.854 53.050 0.052 0.000 0.884 178 N CB 0.886 39.412 38.487 0.065 0.000 1.115 178 N HN 0.646 nan 8.380 nan 0.000 0.436 179 E N 0.376 120.604 120.200 0.048 0.000 2.085 179 E HA -0.210 4.140 4.350 0.000 0.000 0.194 179 E C 1.237 177.873 176.600 0.059 0.000 0.994 179 E CA 1.452 57.875 56.400 0.038 0.000 0.801 179 E CB -0.019 29.704 29.700 0.038 0.000 0.743 179 E HN 0.605 nan 8.360 nan 0.000 0.453 180 T N 0.910 115.530 114.554 0.109 0.000 2.720 180 T HA -0.171 4.179 4.350 0.000 0.000 0.268 180 T C 1.644 176.483 174.700 0.231 0.000 1.037 180 T CA 1.630 63.858 62.100 0.214 0.000 1.144 180 T CB -0.209 68.774 68.868 0.193 0.000 0.864 180 T HN 0.283 nan 8.240 nan 0.000 0.444 181 E N 0.480 120.763 120.200 0.137 0.000 2.107 181 E HA -0.115 4.235 4.350 0.000 0.000 0.191 181 E C 2.104 178.749 176.600 0.075 0.000 0.982 181 E CA 0.781 57.251 56.400 0.116 0.000 0.809 181 E CB -0.075 29.672 29.700 0.077 0.000 0.756 181 E HN 0.313 nan 8.360 nan 0.000 0.459 182 D N 0.622 121.043 120.400 0.034 0.000 2.084 182 D HA -0.190 4.450 4.640 0.000 0.000 0.194 182 D C 1.927 178.186 176.300 -0.069 0.000 0.990 182 D CA 1.081 55.073 54.000 -0.014 0.000 0.826 182 D CB -0.018 40.768 40.800 -0.023 0.000 0.971 182 D HN 0.012 nan 8.370 nan 0.000 0.453 183 M N -0.972 118.547 119.600 -0.134 0.000 2.073 183 M HA -0.138 4.342 4.480 0.000 0.000 0.258 183 M C 1.605 177.634 176.300 -0.451 0.000 1.070 183 M CA 1.809 56.874 55.300 -0.391 0.000 1.103 183 M CB -0.671 31.584 32.600 -0.575 0.000 1.321 183 M HN 0.204 nan 8.290 nan 0.000 0.405 184 W N -0.251 121.052 121.300 0.005 0.000 3.107 184 W HA 0.439 5.099 4.660 0.000 0.000 0.293 184 W C 1.356 177.878 176.519 0.005 0.000 1.239 184 W CA -0.141 57.207 57.345 0.005 0.000 1.653 184 W CB -0.699 28.765 29.460 0.006 0.000 1.068 184 W HN 0.269 nan 8.180 nan 0.000 0.615 185 G N 0.857 109.762 108.800 0.175 0.000 2.684 185 G HA2 0.061 4.021 3.960 0.000 0.000 0.255 185 G HA3 0.061 4.021 3.960 0.000 0.000 0.255 185 G C 0.306 175.252 174.900 0.078 0.000 1.219 185 G CA -0.186 44.982 45.100 0.113 0.000 0.901 185 G HN 0.108 nan 8.290 nan 0.000 0.548 186 E N -0.559 119.678 120.200 0.062 0.000 2.318 186 E HA 0.381 4.731 4.350 0.000 0.000 0.193 186 E C 0.936 177.554 176.600 0.029 0.000 0.998 186 E CA 0.970 57.397 56.400 0.046 0.000 0.859 186 E CB 0.504 30.232 29.700 0.046 0.000 0.812 186 E HN 0.609 nan 8.360 nan 0.000 0.492 187 A N 0.315 123.151 122.820 0.026 0.000 2.594 187 A HA 0.580 4.900 4.320 0.000 0.000 0.295 187 A C -1.807 175.778 177.584 0.003 0.000 1.071 187 A CA -0.762 51.284 52.037 0.015 0.000 0.685 187 A CB 1.638 20.655 19.000 0.029 0.000 1.285 187 A HN -0.053 nan 8.150 nan 0.000 0.405 188 D N 1.159 121.549 120.400 -0.016 0.000 2.736 188 D HA 0.470 5.110 4.640 0.000 0.000 0.243 188 D C -1.192 175.069 176.300 -0.064 0.000 1.304 188 D CA 0.025 54.004 54.000 -0.035 0.000 0.934 188 D CB 1.240 42.016 40.800 -0.039 0.000 1.382 188 D HN 0.513 nan 8.370 nan 0.000 0.571 189 M N 5.691 125.235 119.600 -0.092 0.000 1.998 189 M HA 0.368 4.848 4.480 0.000 0.000 0.289 189 M C -2.736 173.417 176.300 -0.245 0.000 0.886 189 M CA -1.742 53.452 55.300 -0.178 0.000 0.853 189 M CB 1.793 34.292 32.600 -0.169 0.000 1.462 189 M HN 0.030 nan 8.290 nan 0.000 0.375 190 P HA 0.247 nan 4.420 nan 0.000 0.271 190 P C -1.106 175.992 177.300 -0.337 0.000 1.220 190 P CA 0.318 63.286 63.100 -0.220 0.000 0.768 190 P CB 0.670 32.272 31.700 -0.165 0.000 0.848 191 I N 2.213 122.622 120.570 -0.269 0.000 2.533 191 I HA 0.614 4.784 4.170 0.000 0.000 0.290 191 I C -0.330 175.736 176.117 -0.085 0.000 1.056 191 I CA -0.884 60.266 61.300 -0.250 0.000 1.057 191 I CB 2.327 40.180 38.000 -0.245 0.000 1.240 191 I HN 0.291 nan 8.210 nan 0.000 0.423 192 A N 7.671 130.475 122.820 -0.026 0.000 2.393 192 A HA 0.977 5.297 4.320 0.000 0.000 0.306 192 A C -0.736 176.865 177.584 0.028 0.000 1.050 192 A CA -0.596 51.434 52.037 -0.013 0.000 0.724 192 A CB 1.634 20.611 19.000 -0.038 0.000 1.248 192 A HN 0.707 nan 8.150 nan 0.000 0.424 193 M N 1.659 121.260 119.600 0.002 0.000 2.658 193 M HA 0.505 4.985 4.480 0.000 0.000 0.295 193 M C -0.759 175.504 176.300 -0.060 0.000 1.248 193 M CA -0.469 54.824 55.300 -0.011 0.000 0.843 193 M CB 2.112 34.698 32.600 -0.025 0.000 1.749 193 M HN 0.597 nan 8.290 nan 0.000 0.464 194 M N 2.107 121.667 119.600 -0.067 0.000 2.435 194 M HA 0.218 4.698 4.480 0.000 0.000 0.344 194 M C -1.920 174.248 176.300 -0.220 0.000 1.329 194 M CA -1.575 53.659 55.300 -0.110 0.000 1.320 194 M CB 0.274 32.847 32.600 -0.045 0.000 1.309 194 M HN 0.285 nan 8.290 nan 0.000 0.451 195 P HA -0.103 nan 4.420 nan 0.000 0.216 195 P C 1.095 178.162 177.300 -0.387 0.000 1.150 195 P CA 1.274 64.059 63.100 -0.524 0.000 0.837 195 P CB 0.241 31.338 31.700 -1.006 0.000 0.786 196 S N -0.966 114.505 115.700 -0.381 0.000 2.442 196 S HA -0.038 4.432 4.470 0.000 0.000 0.236 196 S C 1.533 176.089 174.600 -0.074 0.000 1.007 196 S CA 0.977 59.105 58.200 -0.120 0.000 0.965 196 S CB -0.769 62.446 63.200 0.025 0.000 0.773 196 S HN 0.148 nan 8.310 nan 0.000 0.504 197 L N 0.500 121.672 121.223 -0.085 0.000 2.640 197 L HA 0.276 4.616 4.340 0.000 0.000 0.230 197 L C -0.026 176.813 176.870 -0.051 0.000 1.123 197 L CA -0.083 54.728 54.840 -0.049 0.000 0.900 197 L CB -0.476 41.564 42.059 -0.031 0.000 1.146 197 L HN 0.232 nan 8.230 nan 0.000 0.484 198 N N 0.393 119.047 118.700 -0.076 0.000 2.721 198 N HA -0.189 4.551 4.740 0.000 0.000 0.249 198 N C -0.377 175.117 175.510 -0.026 0.000 1.072 198 N CA 0.209 53.222 53.050 -0.062 0.000 0.710 198 N CB -0.593 37.858 38.487 -0.060 0.000 0.993 198 N HN 0.328 nan 8.380 nan 0.000 0.547 199 Q N 0.646 120.433 119.800 -0.022 0.000 2.307 199 Q HA 0.380 4.720 4.340 0.000 0.000 0.262 199 Q C -0.326 175.695 176.000 0.034 0.000 0.961 199 Q CA -0.492 55.316 55.803 0.008 0.000 0.882 199 Q CB 2.109 30.847 28.738 -0.001 0.000 1.264 199 Q HN 0.078 nan 8.270 nan 0.000 0.446 200 V N 2.857 122.818 119.914 0.079 0.000 2.455 200 V HA 0.079 4.199 4.120 0.000 0.000 0.273 200 V C 1.260 177.405 176.094 0.085 0.000 1.045 200 V CA 0.251 62.628 62.300 0.127 0.000 0.976 200 V CB 1.119 33.083 31.823 0.235 0.000 0.993 200 V HN 0.835 nan 8.190 nan 0.000 0.475 201 T N 4.612 119.208 114.554 0.069 0.000 2.983 201 T HA 0.244 4.594 4.350 0.000 0.000 0.250 201 T C 0.284 175.012 174.700 0.046 0.000 1.037 201 T CA 0.717 62.842 62.100 0.041 0.000 1.142 201 T CB 0.023 68.902 68.868 0.019 0.000 0.876 201 T HN 0.406 nan 8.240 nan 0.000 0.455 202 L N 0.749 122.010 121.223 0.062 0.000 2.436 202 L HA 0.648 4.988 4.340 0.000 0.000 0.268 202 L C -2.074 174.861 176.870 0.109 0.000 0.974 202 L CA -1.027 53.842 54.840 0.047 0.000 0.826 202 L CB 2.179 44.224 42.059 -0.022 0.000 1.291 202 L HN 0.137 nan 8.230 nan 0.000 0.406 203 F N 3.930 123.849 119.950 -0.051 0.000 2.787 203 F HA 0.480 5.007 4.527 0.000 0.000 0.340 203 F C -1.027 174.732 175.800 -0.069 0.000 1.232 203 F CA -0.105 57.856 58.000 -0.065 0.000 1.051 203 F CB 1.534 40.488 39.000 -0.076 0.000 1.330 203 F HN 0.463 nan 8.300 nan 0.000 0.522 204 Q N 5.095 124.817 119.800 -0.129 0.000 2.389 204 Q HA 0.667 5.007 4.340 0.000 0.000 0.277 204 Q C -1.976 173.955 176.000 -0.115 0.000 1.082 204 Q CA -1.276 54.500 55.803 -0.045 0.000 0.810 204 Q CB 3.596 32.289 28.738 -0.075 0.000 1.374 204 Q HN 0.647 nan 8.270 nan 0.000 0.422 205 L N 2.151 123.361 121.223 -0.021 0.000 2.409 205 L HA 0.543 4.883 4.340 0.000 0.000 0.272 205 L C -1.753 175.101 176.870 -0.026 0.000 0.980 205 L CA -0.143 54.679 54.840 -0.030 0.000 0.826 205 L CB 1.784 43.860 42.059 0.028 0.000 1.268 205 L HN 0.758 nan 8.230 nan 0.000 0.407 206 N N 3.537 122.215 118.700 -0.036 0.000 2.319 206 N HA 0.956 5.696 4.740 0.000 0.000 0.305 206 N C 0.109 175.606 175.510 -0.022 0.000 1.103 206 N CA -0.036 52.995 53.050 -0.031 0.000 0.815 206 N CB 2.197 40.660 38.487 -0.041 0.000 1.288 206 N HN 1.032 nan 8.380 nan 0.000 0.493 207 G N -0.142 108.647 108.800 -0.018 0.000 2.501 207 G HA2 0.126 4.086 3.960 0.000 0.000 0.213 207 G HA3 0.126 4.086 3.960 0.000 0.000 0.213 207 G C -1.038 173.862 174.900 -0.001 0.000 1.158 207 G CA -0.210 44.885 45.100 -0.008 0.000 1.079 207 G HN 1.238 nan 8.290 nan 0.000 0.586 208 S N -0.634 115.072 115.700 0.011 0.000 2.562 208 S HA 0.749 5.219 4.470 0.000 0.000 0.274 208 S C -0.741 173.877 174.600 0.031 0.000 1.160 208 S CA 0.049 58.258 58.200 0.014 0.000 0.933 208 S CB 0.880 64.088 63.200 0.013 0.000 1.100 208 S HN 0.889 nan 8.310 nan 0.000 0.468 209 M N 2.778 122.399 119.600 0.036 0.000 2.520 209 M HA 0.334 4.814 4.480 0.000 0.000 0.280 209 M C -0.366 175.970 176.300 0.060 0.000 1.232 209 M CA -0.668 54.671 55.300 0.065 0.000 0.892 209 M CB 2.595 35.265 32.600 0.116 0.000 1.728 209 M HN 0.780 nan 8.290 nan 0.000 0.475 210 T N -1.677 112.922 114.554 0.075 0.000 2.899 210 T HA 0.341 4.691 4.350 0.000 0.000 0.295 210 T C -2.256 172.518 174.700 0.124 0.000 1.033 210 T CA -1.386 60.757 62.100 0.072 0.000 1.084 210 T CB 0.712 69.618 68.868 0.064 0.000 0.979 210 T HN 0.338 nan 8.240 nan 0.000 0.532 211 P HA -0.104 nan 4.420 nan 0.000 0.216 211 P C 1.065 178.526 177.300 0.268 0.000 1.150 211 P CA 1.041 64.255 63.100 0.190 0.000 0.843 211 P CB 0.028 31.793 31.700 0.107 0.000 0.787 212 D N -0.570 119.925 120.400 0.159 0.000 2.097 212 D HA -0.155 4.485 4.640 0.000 0.000 0.195 212 D C 1.929 178.303 176.300 0.123 0.000 0.989 212 D CA 1.156 55.230 54.000 0.123 0.000 0.827 212 D CB -0.529 40.319 40.800 0.079 0.000 0.966 212 D HN 0.306 nan 8.370 nan 0.000 0.456 213 E N -0.327 119.951 120.200 0.129 0.000 2.077 213 E HA -0.172 4.178 4.350 0.000 0.000 0.193 213 E C 1.969 178.660 176.600 0.152 0.000 0.989 213 E CA 0.565 57.035 56.400 0.116 0.000 0.800 213 E CB -0.253 29.510 29.700 0.104 0.000 0.746 213 E HN 0.288 nan 8.360 nan 0.000 0.452 214 F N 1.745 121.735 119.950 0.066 0.000 2.095 214 F HA -0.203 4.324 4.527 0.000 0.000 0.298 214 F C 2.215 178.108 175.800 0.155 0.000 1.104 214 F CA 1.592 59.644 58.000 0.086 0.000 1.232 214 F CB -0.069 38.970 39.000 0.065 0.000 0.987 214 F HN -0.225 nan 8.300 nan 0.000 0.475 215 R N -0.074 120.341 120.500 -0.142 0.000 2.092 215 R HA -0.136 4.204 4.340 0.000 0.000 0.231 215 R C 2.398 178.661 176.300 -0.061 0.000 1.119 215 R CA 1.771 57.763 56.100 -0.179 0.000 0.970 215 R CB -0.333 29.971 30.300 0.006 0.000 0.864 215 R HN 0.483 nan 8.270 nan 0.000 0.440 216 Q N -0.486 119.310 119.800 -0.006 0.000 2.050 216 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 216 Q C 2.180 178.187 176.000 0.012 0.000 0.980 216 Q CA 1.680 57.486 55.803 0.006 0.000 0.840 216 Q CB -0.136 28.616 28.738 0.024 0.000 0.898 216 Q HN 0.355 nan 8.270 nan 0.000 0.424 217 A N 0.732 123.566 122.820 0.024 0.000 1.902 217 A HA -0.210 4.110 4.320 0.000 0.000 0.217 217 A C 1.887 179.519 177.584 0.080 0.000 1.181 217 A CA 1.147 53.207 52.037 0.037 0.000 0.623 217 A CB -0.829 18.195 19.000 0.040 0.000 0.818 217 A HN 0.415 nan 8.150 nan 0.000 0.443 218 F N 1.574 121.420 119.950 -0.173 0.000 2.065 218 F HA -0.210 4.317 4.527 0.000 0.000 0.298 218 F C 1.863 177.602 175.800 -0.102 0.000 1.112 218 F CA 1.944 59.846 58.000 -0.163 0.000 1.212 218 F CB -0.794 38.007 39.000 -0.333 0.000 0.975 218 F HN 0.292 nan 8.300 nan 0.000 0.476 219 D N 0.077 120.450 120.400 -0.044 0.000 2.123 219 D HA -0.187 4.453 4.640 0.000 0.000 0.196 219 D C 2.354 178.618 176.300 -0.059 0.000 0.992 219 D CA 1.183 55.108 54.000 -0.124 0.000 0.833 219 D CB -0.641 40.103 40.800 -0.094 0.000 0.954 219 D HN 0.291 nan 8.370 nan 0.000 0.455 220 L N 0.905 122.123 121.223 -0.010 0.000 2.056 220 L HA -0.055 4.285 4.340 0.000 0.000 0.207 220 L C 2.172 179.048 176.870 0.011 0.000 1.078 220 L CA 1.658 56.499 54.840 0.003 0.000 0.749 220 L CB -0.815 41.253 42.059 0.015 0.000 0.901 220 L HN -0.032 nan 8.230 nan 0.000 0.433 221 A N -1.131 121.710 122.820 0.036 0.000 1.908 221 A HA -0.191 4.130 4.320 0.000 0.000 0.218 221 A C 2.283 179.879 177.584 0.020 0.000 1.181 221 A CA 2.139 54.201 52.037 0.042 0.000 0.627 221 A CB -1.166 17.889 19.000 0.092 0.000 0.818 221 A HN 0.306 nan 8.150 nan 0.000 0.445 222 V N 0.289 120.195 119.914 -0.013 0.000 2.332 222 V HA -0.299 3.821 4.120 0.000 0.000 0.248 222 V C 2.480 178.550 176.094 -0.040 0.000 1.055 222 V CA 2.385 64.651 62.300 -0.057 0.000 1.038 222 V CB -0.672 31.063 31.823 -0.147 0.000 0.651 222 V HN 0.553 nan 8.190 nan 0.000 0.450 223 K N 0.125 120.507 120.400 -0.031 0.000 2.057 223 K HA -0.110 4.210 4.320 0.000 0.000 0.207 223 K C 2.285 178.886 176.600 0.002 0.000 1.049 223 K CA 1.484 57.762 56.287 -0.014 0.000 0.931 223 K CB -0.675 31.820 32.500 -0.008 0.000 0.714 223 K HN 0.561 nan 8.250 nan 0.000 0.440 224 G N 1.857 110.662 108.800 0.009 0.000 2.433 224 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 224 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 224 G C 1.563 176.471 174.900 0.014 0.000 1.186 224 G CA 0.688 45.800 45.100 0.019 0.000 0.779 224 G HN 0.129 nan 8.290 nan 0.000 0.543 225 I N 1.169 121.744 120.570 0.009 0.000 2.194 225 I HA -0.228 3.942 4.170 0.000 0.000 0.246 225 I C 2.486 178.622 176.117 0.031 0.000 1.093 225 I CA 1.005 62.311 61.300 0.011 0.000 1.355 225 I CB -0.166 37.827 38.000 -0.011 0.000 1.046 225 I HN 0.095 nan 8.210 nan 0.000 0.413 226 N N 0.672 119.381 118.700 0.015 0.000 2.223 226 N HA -0.111 4.629 4.740 0.000 0.000 0.185 226 N C 1.872 177.419 175.510 0.062 0.000 1.016 226 N CA 1.333 54.414 53.050 0.051 0.000 0.863 226 N CB -0.207 38.292 38.487 0.020 0.000 0.983 226 N HN 0.391 nan 8.380 nan 0.000 0.429 227 I N 0.833 121.403 120.570 -0.001 0.000 2.202 227 I HA -0.178 3.992 4.170 0.000 0.000 0.242 227 I C 1.993 178.025 176.117 -0.143 0.000 1.091 227 I CA 0.765 62.011 61.300 -0.091 0.000 1.368 227 I CB -0.154 37.779 38.000 -0.112 0.000 1.058 227 I HN -0.001 nan 8.210 nan 0.000 0.410 228 I N -0.235 120.300 120.570 -0.058 0.000 2.208 228 I HA -0.351 3.819 4.170 0.000 0.000 0.245 228 I C 2.621 178.778 176.117 0.067 0.000 1.097 228 I CA 1.558 62.858 61.300 -0.001 0.000 1.363 228 I CB -0.509 37.546 38.000 0.093 0.000 1.051 228 I HN 0.216 nan 8.210 nan 0.000 0.413 229 Y N 2.452 122.730 120.300 -0.036 0.000 2.128 229 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 229 Y C 2.417 178.295 175.900 -0.037 0.000 1.154 229 Y CA 1.662 59.750 58.100 -0.020 0.000 1.149 229 Y CB -0.509 37.939 38.460 -0.019 0.000 0.976 229 Y HN 0.221 nan 8.280 nan 0.000 0.505 230 N N 0.282 118.929 118.700 -0.087 0.000 2.223 230 N HA -0.168 4.572 4.740 0.000 0.000 0.185 230 N C 1.905 177.301 175.510 -0.190 0.000 1.016 230 N CA 1.589 54.531 53.050 -0.181 0.000 0.863 230 N CB -0.460 37.966 38.487 -0.102 0.000 0.983 230 N HN 0.425 nan 8.380 nan 0.000 0.429 231 L N 1.136 122.250 121.223 -0.182 0.000 2.109 231 L HA -0.056 4.284 4.340 0.000 0.000 0.207 231 L C 2.159 178.943 176.870 -0.142 0.000 1.086 231 L CA 0.892 55.623 54.840 -0.182 0.000 0.760 231 L CB -0.307 41.605 42.059 -0.244 0.000 0.910 231 L HN 0.118 nan 8.230 nan 0.000 0.437 232 E N -0.017 120.123 120.200 -0.100 0.000 2.051 232 E HA -0.213 4.137 4.350 0.000 0.000 0.192 232 E C 2.354 178.877 176.600 -0.129 0.000 0.991 232 E CA 0.878 57.243 56.400 -0.058 0.000 0.799 232 E CB -0.063 29.655 29.700 0.030 0.000 0.748 232 E HN 0.330 nan 8.360 nan 0.000 0.449 233 R N 0.657 121.010 120.500 -0.246 0.000 2.091 233 R HA -0.187 4.153 4.340 0.000 0.000 0.238 233 R C 2.300 178.518 176.300 -0.136 0.000 1.136 233 R CA 1.397 57.355 56.100 -0.235 0.000 0.959 233 R CB -0.200 29.899 30.300 -0.335 0.000 0.856 233 R HN 0.082 nan 8.270 nan 0.000 0.437 234 E N 0.477 120.602 120.200 -0.125 0.000 2.106 234 E HA -0.064 4.286 4.350 0.000 0.000 0.192 234 E C 1.670 178.231 176.600 -0.065 0.000 0.984 234 E CA 1.407 57.758 56.400 -0.083 0.000 0.806 234 E CB -0.151 29.503 29.700 -0.078 0.000 0.750 234 E HN 0.310 nan 8.360 nan 0.000 0.458 235 A N 0.098 122.869 122.820 -0.081 0.000 2.019 235 A HA -0.119 4.201 4.320 0.000 0.000 0.219 235 A C 2.047 179.611 177.584 -0.033 0.000 1.164 235 A CA 1.114 53.111 52.037 -0.067 0.000 0.644 235 A CB -0.510 18.433 19.000 -0.095 0.000 0.805 235 A HN 0.330 nan 8.150 nan 0.000 0.449 236 L N -0.559 120.642 121.223 -0.038 0.000 2.109 236 L HA -0.066 4.274 4.340 0.000 0.000 0.207 236 L C 2.276 179.137 176.870 -0.014 0.000 1.086 236 L CA 1.951 56.778 54.840 -0.022 0.000 0.760 236 L CB -0.420 41.620 42.059 -0.032 0.000 0.910 236 L HN 0.337 nan 8.230 nan 0.000 0.437 237 K N -1.317 119.071 120.400 -0.020 0.000 2.021 237 K HA -0.012 4.308 4.320 0.000 0.000 0.205 237 K C 1.984 178.585 176.600 0.002 0.000 1.047 237 K CA 1.433 57.714 56.287 -0.010 0.000 0.943 237 K CB -0.163 32.327 32.500 -0.016 0.000 0.725 237 K HN 0.368 nan 8.250 nan 0.000 0.439 238 S N -0.066 115.638 115.700 0.007 0.000 2.535 238 S HA 0.153 4.623 4.470 0.000 0.000 0.214 238 S C 0.631 175.263 174.600 0.055 0.000 0.980 238 S CA 0.207 58.424 58.200 0.029 0.000 0.907 238 S CB 0.329 63.550 63.200 0.037 0.000 0.790 238 S HN 0.146 nan 8.310 nan 0.000 0.510 239 K N -1.315 119.110 120.400 0.043 0.000 3.606 239 K HA -0.194 4.126 4.320 0.000 0.000 0.289 239 K C -0.606 176.070 176.600 0.127 0.000 1.221 239 K CA 1.696 58.021 56.287 0.064 0.000 1.028 239 K CB -1.838 30.698 32.500 0.059 0.000 1.299 239 K HN 0.726 nan 8.250 nan 0.000 0.454 240 Y N -0.814 119.468 120.300 -0.030 0.000 2.401 240 Y HA 0.552 5.102 4.550 0.000 0.000 0.330 240 Y C -1.514 174.364 175.900 -0.037 0.000 1.071 240 Y CA -0.948 57.131 58.100 -0.035 0.000 1.049 240 Y CB 1.806 40.251 38.460 -0.024 0.000 1.239 240 Y HN -0.222 nan 8.280 nan 0.000 0.437 241 V N 5.969 125.521 119.914 -0.603 0.000 2.668 241 V HA 0.426 4.546 4.120 0.000 0.000 0.304 241 V C -1.068 174.723 176.094 -0.506 0.000 1.071 241 V CA -0.803 61.257 62.300 -0.399 0.000 0.894 241 V CB 2.089 33.770 31.823 -0.235 0.000 1.008 241 V HN 0.779 nan 8.190 nan 0.000 0.425 242 E N 3.419 123.457 120.200 -0.270 0.000 2.212 242 E HA 0.628 4.978 4.350 0.000 0.000 0.268 242 E C -1.757 174.874 176.600 0.052 0.000 0.902 242 E CA -0.615 55.705 56.400 -0.134 0.000 0.779 242 E CB 2.897 32.558 29.700 -0.065 0.000 1.172 242 E HN 0.505 nan 8.360 nan 0.000 0.409 243 F N 1.692 121.575 119.950 -0.112 0.000 2.617 243 F HA 0.413 4.940 4.527 0.000 0.000 0.325 243 F C -0.390 175.384 175.800 -0.042 0.000 1.179 243 F CA -0.577 57.382 58.000 -0.068 0.000 0.965 243 F CB 0.634 39.592 39.000 -0.070 0.000 1.232 243 F HN 0.386 nan 8.300 nan 0.000 0.461 244 K N 4.225 124.293 120.400 -0.553 0.000 2.237 244 K HA 0.302 4.622 4.320 0.000 0.000 0.270 244 K C 0.135 176.340 176.600 -0.658 0.000 1.015 244 K CA -0.377 55.643 56.287 -0.444 0.000 0.949 244 K CB 0.178 32.497 32.500 -0.302 0.000 0.976 244 K HN 0.823 nan 8.250 nan 0.000 0.472 245 E N 1.224 121.252 120.200 -0.286 0.000 2.653 245 E HA 0.008 4.358 4.350 0.000 0.000 0.264 245 E C 0.150 176.631 176.600 -0.198 0.000 0.949 245 E CA 1.285 57.592 56.400 -0.155 0.000 0.953 245 E CB 0.121 29.786 29.700 -0.059 0.000 0.925 245 E HN 0.718 nan 8.360 nan 0.000 0.475 246 E N 0.682 120.851 120.200 -0.053 0.000 2.422 246 E HA 0.388 4.738 4.350 0.000 0.000 0.280 246 E C -0.615 176.043 176.600 0.096 0.000 1.091 246 E CA -1.024 55.377 56.400 0.001 0.000 0.849 246 E CB 0.392 30.060 29.700 -0.053 0.000 1.353 246 E HN 0.414 nan 8.360 nan 0.000 0.449 247 G N 0.911 109.750 108.800 0.065 0.000 2.380 247 G HA2 0.328 4.288 3.960 0.000 0.000 0.242 247 G HA3 0.328 4.288 3.960 0.000 0.000 0.242 247 G C 0.189 175.140 174.900 0.085 0.000 1.298 247 G CA -0.289 44.850 45.100 0.065 0.000 0.878 247 G HN 0.291 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.956 119.914 0.070 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.337 62.300 0.061 0.000 1.235 248 V CB 0.000 31.850 31.823 0.046 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556