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 2ak4_1_I DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEKEDVTL DcVYETRTTY YLFWYKQPPS GELVFLIRRN DATA SEQUENCE SFDQNESGXX RYSWNFQKST SSFNFTITAS QVVDSAVYFc ALSGFYNTXX DATA SEQUENCE XDKLIFGTGT RLQVFPNIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.981 176.000 -0.031 0.000 1.003 1 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 1 Q CB 0.000 28.699 28.738 -0.066 0.000 1.108 2 K N 0.872 121.257 120.400 -0.025 0.000 2.557 2 K HA 0.628 4.949 4.320 0.001 0.000 0.261 2 K C -2.013 174.597 176.600 0.017 0.000 0.932 2 K CA -0.486 55.799 56.287 -0.003 0.000 0.829 2 K CB 2.177 34.681 32.500 0.008 0.000 1.358 2 K HN 0.395 nan 8.250 nan 0.000 0.430 3 V N 2.833 122.759 119.914 0.020 0.000 2.444 3 V HA 0.547 4.668 4.120 0.001 0.000 0.294 3 V C -0.250 175.880 176.094 0.059 0.000 1.022 3 V CA -0.658 61.667 62.300 0.041 0.000 0.850 3 V CB 1.961 33.777 31.823 -0.012 0.000 0.992 3 V HN 0.967 nan 8.190 nan 0.000 0.426 4 T N 5.066 119.663 114.554 0.073 0.000 2.772 4 T HA 0.415 4.766 4.350 0.001 0.000 0.288 4 T C -0.342 174.411 174.700 0.088 0.000 0.994 4 T CA -0.396 61.746 62.100 0.071 0.000 0.951 4 T CB 0.945 69.846 68.868 0.055 0.000 0.933 4 T HN 0.685 nan 8.240 nan 0.000 0.447 5 Q N 1.894 121.748 119.800 0.090 0.000 2.462 5 Q HA 0.481 4.821 4.340 0.001 0.000 0.247 5 Q C 0.981 177.034 176.000 0.089 0.000 1.044 5 Q CA -0.619 55.248 55.803 0.107 0.000 0.803 5 Q CB 1.356 30.161 28.738 0.112 0.000 1.190 5 Q HN 0.841 nan 8.270 nan 0.000 0.507 6 A N 3.115 125.983 122.820 0.081 0.000 1.969 6 A HA -0.145 4.175 4.320 0.001 0.000 0.218 6 A C 0.723 178.341 177.584 0.057 0.000 1.169 6 A CA 0.957 53.031 52.037 0.062 0.000 0.635 6 A CB 0.091 19.123 19.000 0.052 0.000 0.810 6 A HN 0.662 nan 8.150 nan 0.000 0.445 7 Q N -0.082 119.756 119.800 0.063 0.000 2.304 7 Q HA 0.322 4.662 4.340 0.001 0.000 0.260 7 Q C 0.663 176.693 176.000 0.050 0.000 0.965 7 Q CA 0.296 56.129 55.803 0.051 0.000 0.898 7 Q CB 0.971 29.737 28.738 0.046 0.000 1.196 7 Q HN 0.399 nan 8.270 nan 0.000 0.402 8 T N 1.487 116.067 114.554 0.042 0.000 2.818 8 T HA 0.001 4.351 4.350 0.001 0.000 0.246 8 T C -0.006 174.716 174.700 0.037 0.000 1.036 8 T CA 0.637 62.761 62.100 0.041 0.000 1.160 8 T CB 0.182 69.075 68.868 0.042 0.000 0.869 8 T HN 0.456 nan 8.240 nan 0.000 0.419 9 E N -0.239 119.983 120.200 0.037 0.000 2.266 9 E HA 0.635 4.986 4.350 0.001 0.000 0.268 9 E C -1.462 175.152 176.600 0.024 0.000 0.879 9 E CA -0.424 55.997 56.400 0.035 0.000 0.762 9 E CB 2.010 31.740 29.700 0.051 0.000 1.199 9 E HN 0.226 nan 8.360 nan 0.000 0.422 10 I N 1.653 122.224 120.570 0.003 0.000 2.533 10 I HA 0.347 4.518 4.170 0.001 0.000 0.290 10 I C -0.839 175.248 176.117 -0.049 0.000 1.056 10 I CA -0.617 60.670 61.300 -0.021 0.000 1.057 10 I CB 2.228 40.196 38.000 -0.053 0.000 1.240 10 I HN 0.311 nan 8.210 nan 0.000 0.423 11 S N 5.384 121.073 115.700 -0.018 0.000 2.596 11 S HA 0.671 5.141 4.470 0.001 0.000 0.318 11 S C -0.383 174.209 174.600 -0.013 0.000 1.097 11 S CA -0.671 57.513 58.200 -0.027 0.000 1.080 11 S CB 1.624 64.959 63.200 0.224 0.000 0.991 11 S HN 0.448 nan 8.310 nan 0.000 0.471 12 V N 1.033 120.887 119.914 -0.099 0.000 3.074 12 V HA 0.807 4.928 4.120 0.001 0.000 0.314 12 V C -0.234 175.846 176.094 -0.023 0.000 1.117 12 V CA -0.898 61.376 62.300 -0.043 0.000 1.014 12 V CB 1.446 33.219 31.823 -0.083 0.000 1.057 12 V HN 0.449 nan 8.190 nan 0.000 0.438 13 V N 1.045 120.974 119.914 0.025 0.000 2.863 13 V HA 0.326 4.446 4.120 0.001 0.000 0.307 13 V C 0.633 176.717 176.094 -0.018 0.000 1.061 13 V CA -0.509 61.814 62.300 0.038 0.000 1.024 13 V CB 1.127 32.980 31.823 0.050 0.000 1.049 13 V HN 1.055 nan 8.190 nan 0.000 0.471 14 E N 1.385 121.573 120.200 -0.020 0.000 2.653 14 E HA -0.026 4.324 4.350 0.001 0.000 0.264 14 E C 0.602 177.178 176.600 -0.041 0.000 0.949 14 E CA 0.984 57.361 56.400 -0.038 0.000 0.953 14 E CB 0.117 29.796 29.700 -0.034 0.000 0.925 14 E HN 0.600 nan 8.360 nan 0.000 0.475 15 K N 0.156 120.525 120.400 -0.052 0.000 3.609 15 K HA -0.195 4.125 4.320 0.001 0.000 0.277 15 K C -0.199 176.364 176.600 -0.062 0.000 1.196 15 K CA 1.689 57.943 56.287 -0.054 0.000 1.022 15 K CB -1.518 30.957 32.500 -0.042 0.000 1.292 15 K HN 0.751 nan 8.250 nan 0.000 0.484 16 E N 1.538 121.699 120.200 -0.064 0.000 2.373 16 E HA 0.201 4.551 4.350 0.001 0.000 0.267 16 E C -0.225 176.312 176.600 -0.105 0.000 1.032 16 E CA -0.327 56.029 56.400 -0.073 0.000 0.889 16 E CB 0.426 30.088 29.700 -0.063 0.000 0.984 16 E HN 0.224 nan 8.360 nan 0.000 0.425 17 D N 1.275 121.607 120.400 -0.113 0.000 2.304 17 D HA 0.270 4.911 4.640 0.001 0.000 0.247 17 D C -0.705 175.486 176.300 -0.182 0.000 1.089 17 D CA -0.131 53.776 54.000 -0.155 0.000 0.910 17 D CB 1.605 42.320 40.800 -0.142 0.000 1.199 17 D HN -0.012 nan 8.370 nan 0.000 0.426 18 V N 1.150 120.908 119.914 -0.259 0.000 2.808 18 V HA 0.339 4.460 4.120 0.001 0.000 0.308 18 V C -0.640 175.216 176.094 -0.396 0.000 1.099 18 V CA -0.460 61.665 62.300 -0.291 0.000 0.920 18 V CB 2.516 34.163 31.823 -0.293 0.000 1.014 18 V HN 0.571 nan 8.190 nan 0.000 0.425 19 T N 6.651 121.016 114.554 -0.315 0.000 2.792 19 T HA 0.635 4.986 4.350 0.001 0.000 0.280 19 T C -0.607 173.932 174.700 -0.268 0.000 0.990 19 T CA -0.304 61.600 62.100 -0.327 0.000 0.960 19 T CB 0.990 69.737 68.868 -0.201 0.000 0.939 19 T HN 0.376 nan 8.240 nan 0.000 0.439 20 L N 3.511 124.535 121.223 -0.332 0.000 2.287 20 L HA 0.462 4.803 4.340 0.001 0.000 0.287 20 L C -0.171 176.758 176.870 0.097 0.000 1.022 20 L CA -1.053 53.712 54.840 -0.125 0.000 0.814 20 L CB 0.978 42.923 42.059 -0.190 0.000 1.217 20 L HN 0.503 nan 8.230 nan 0.000 0.420 21 D N 1.749 122.250 120.400 0.169 0.000 2.255 21 D HA 0.274 4.915 4.640 0.001 0.000 0.249 21 D C -0.652 175.859 176.300 0.352 0.000 1.078 21 D CA -0.122 54.013 54.000 0.225 0.000 0.896 21 D CB 2.014 42.893 40.800 0.131 0.000 1.194 21 D HN 0.395 nan 8.370 nan 0.000 0.429 22 c N 2.760 121.586 118.600 0.378 0.000 2.505 22 c HA 0.492 5.062 4.570 0.001 0.000 0.342 22 c C -1.061 173.202 174.090 0.289 0.000 1.121 22 c CA -0.368 56.157 56.329 0.327 0.000 1.306 22 c CB -0.179 42.549 42.510 0.365 0.000 1.897 22 c HN 0.358 nan 8.230 nan 0.000 0.446 23 V N 7.085 127.107 119.914 0.182 0.000 2.513 23 V HA 0.641 4.761 4.120 0.001 0.000 0.299 23 V C -0.583 175.580 176.094 0.115 0.000 1.035 23 V CA -0.465 61.889 62.300 0.091 0.000 0.889 23 V CB 1.332 33.170 31.823 0.025 0.000 0.988 23 V HN 0.838 nan 8.190 nan 0.000 0.440 24 Y N 0.539 120.855 120.300 0.026 0.000 2.545 24 Y HA 0.821 5.371 4.550 0.001 0.000 0.348 24 Y C -0.604 175.253 175.900 -0.071 0.000 1.002 24 Y CA -1.290 56.788 58.100 -0.036 0.000 1.039 24 Y CB 1.692 40.113 38.460 -0.065 0.000 1.271 24 Y HN 0.584 nan 8.280 nan 0.000 0.467 25 E N 1.509 121.764 120.200 0.092 0.000 2.187 25 E HA 0.546 4.896 4.350 0.001 0.000 0.268 25 E C -1.365 175.239 176.600 0.005 0.000 0.896 25 E CA -0.779 55.628 56.400 0.012 0.000 0.766 25 E CB 2.329 32.021 29.700 -0.012 0.000 1.142 25 E HN 0.814 nan 8.360 nan 0.000 0.408 26 T N 0.520 115.052 114.554 -0.037 0.000 2.853 26 T HA 0.544 4.894 4.350 0.001 0.000 0.311 26 T C -1.224 173.447 174.700 -0.048 0.000 1.307 26 T CA -0.441 61.597 62.100 -0.103 0.000 1.019 26 T CB 1.248 69.932 68.868 -0.307 0.000 1.264 26 T HN 0.429 nan 8.240 nan 0.000 0.497 27 R N 1.103 121.590 120.500 -0.022 0.000 3.752 27 R HA 0.590 4.931 4.340 0.001 0.000 0.291 27 R C 0.838 177.173 176.300 0.058 0.000 1.433 27 R CA 0.294 56.406 56.100 0.020 0.000 1.518 27 R CB -0.457 nan 30.300 nan 0.000 1.413 27 R HN 0.718 nan 8.270 nan 0.000 0.676 28 T N -2.090 112.599 114.554 0.225 0.000 2.966 28 T HA 0.199 4.549 4.350 0.001 0.000 0.254 28 T C 0.239 175.097 174.700 0.265 0.000 0.961 28 T CA 1.181 63.421 62.100 0.234 0.000 0.915 28 T CB 0.490 69.445 68.868 0.144 0.000 1.186 28 T HN 0.479 nan 8.240 nan 0.000 0.505 29 T N 1.753 116.478 114.554 0.284 0.000 2.928 29 T HA 0.680 5.031 4.350 0.001 0.000 0.296 29 T C -1.694 173.205 174.700 0.331 0.000 1.000 29 T CA -0.593 61.616 62.100 0.182 0.000 0.989 29 T CB 0.746 69.672 68.868 0.097 0.000 1.005 29 T HN 0.410 nan 8.240 nan 0.000 0.442 30 Y N 2.247 122.676 120.300 0.215 0.000 2.764 30 Y HA 0.787 5.337 4.550 0.001 0.000 0.331 30 Y C -1.723 174.119 175.900 -0.097 0.000 1.280 30 Y CA -1.782 56.346 58.100 0.046 0.000 1.065 30 Y CB 0.765 39.131 38.460 -0.157 0.000 1.319 30 Y HN 0.739 nan 8.280 nan 0.000 0.453 31 Y N -0.278 119.825 120.300 -0.328 0.000 2.644 31 Y HA 0.891 5.442 4.550 0.001 0.000 0.338 31 Y C -2.370 173.185 175.900 -0.574 0.000 1.119 31 Y CA -1.954 55.780 58.100 -0.609 0.000 1.060 31 Y CB 1.670 39.594 38.460 -0.893 0.000 1.294 31 Y HN 0.700 nan 8.280 nan 0.000 0.472 32 L N 2.333 123.263 121.223 -0.488 0.000 2.388 32 L HA 0.587 4.927 4.340 0.001 0.000 0.264 32 L C -1.263 175.518 176.870 -0.148 0.000 0.998 32 L CA -0.499 54.068 54.840 -0.455 0.000 0.817 32 L CB 2.477 44.253 42.059 -0.472 0.000 1.338 32 L HN 0.738 nan 8.230 nan 0.000 0.414 33 F N -0.079 119.837 119.950 -0.057 0.000 2.522 33 F HA 0.447 4.975 4.527 0.001 0.000 0.324 33 F C -0.904 174.873 175.800 -0.038 0.000 1.077 33 F CA -0.674 57.353 58.000 0.046 0.000 0.944 33 F CB 2.023 41.140 39.000 0.196 0.000 1.175 33 F HN 0.338 nan 8.300 nan 0.000 0.468 34 W N 2.363 123.705 121.300 0.070 0.000 2.587 34 W HA 0.493 5.153 4.660 0.001 0.000 0.324 34 W C -1.397 175.044 176.519 -0.130 0.000 1.040 34 W CA -0.525 56.805 57.345 -0.024 0.000 1.222 34 W CB 1.332 30.621 29.460 -0.286 0.000 1.381 34 W HN 0.275 nan 8.180 nan 0.000 0.483 35 Y N 2.298 122.789 120.300 0.319 0.000 2.485 35 Y HA 0.394 4.944 4.550 0.001 0.000 0.345 35 Y C 0.028 176.124 175.900 0.326 0.000 0.998 35 Y CA -1.348 56.903 58.100 0.252 0.000 1.059 35 Y CB 2.122 40.740 38.460 0.265 0.000 1.234 35 Y HN 0.174 nan 8.280 nan 0.000 0.461 36 K N 2.503 123.081 120.400 0.297 0.000 2.182 36 K HA 0.362 4.683 4.320 0.001 0.000 0.262 36 K C -1.238 175.424 176.600 0.103 0.000 0.957 36 K CA -0.698 55.619 56.287 0.051 0.000 0.842 36 K CB 1.312 33.807 32.500 -0.008 0.000 1.099 36 K HN 0.792 nan 8.250 nan 0.000 0.438 37 Q N 6.184 125.986 119.800 0.003 0.000 2.454 37 Q HA 0.330 4.670 4.340 0.001 0.000 0.255 37 Q C -2.381 173.602 176.000 -0.028 0.000 1.034 37 Q CA -2.238 53.606 55.803 0.069 0.000 0.736 37 Q CB 1.452 30.323 28.738 0.223 0.000 1.210 37 Q HN 0.408 nan 8.270 nan 0.000 0.500 38 P HA 0.142 nan 4.420 nan 0.000 0.272 38 P C -2.269 175.037 177.300 0.010 0.000 1.240 38 P CA -1.154 61.938 63.100 -0.014 0.000 0.791 38 P CB 0.511 32.219 31.700 0.013 0.000 0.978 39 P HA -0.182 nan 4.420 nan 0.000 0.218 39 P C 1.872 179.188 177.300 0.028 0.000 1.146 39 P CA 1.649 64.764 63.100 0.024 0.000 0.820 39 P CB -0.261 31.456 31.700 0.028 0.000 0.778 40 S N -2.060 113.655 115.700 0.026 0.000 2.419 40 S HA -0.059 4.412 4.470 0.001 0.000 0.235 40 S C 1.705 176.320 174.600 0.024 0.000 1.019 40 S CA 1.775 59.990 58.200 0.025 0.000 0.982 40 S CB -0.903 62.313 63.200 0.026 0.000 0.789 40 S HN 0.338 nan 8.310 nan 0.000 0.490 41 G N 0.648 109.466 108.800 0.029 0.000 2.278 41 G HA2 -0.191 3.770 3.960 0.001 0.000 0.210 41 G HA3 -0.191 3.770 3.960 0.001 0.000 0.210 41 G C -0.050 174.864 174.900 0.024 0.000 1.000 41 G CA 0.206 45.321 45.100 0.026 0.000 0.635 41 G HN 0.712 nan 8.290 nan 0.000 0.495 42 E N 1.624 121.842 120.200 0.030 0.000 2.392 42 E HA 0.493 4.843 4.350 0.001 0.000 0.256 42 E C -0.341 176.298 176.600 0.065 0.000 1.145 42 E CA -0.333 56.088 56.400 0.035 0.000 0.929 42 E CB 1.019 30.743 29.700 0.040 0.000 0.998 42 E HN 0.420 nan 8.360 nan 0.000 0.442 43 L N 1.704 122.975 121.223 0.079 0.000 2.296 43 L HA 0.341 4.681 4.340 0.001 0.000 0.286 43 L C -0.148 176.900 176.870 0.298 0.000 1.023 43 L CA -1.059 53.887 54.840 0.178 0.000 0.812 43 L CB 1.699 43.787 42.059 0.048 0.000 1.223 43 L HN 0.443 nan 8.230 nan 0.000 0.421 44 V N 3.845 123.950 119.914 0.318 0.000 2.448 44 V HA 0.463 4.584 4.120 0.001 0.000 0.295 44 V C -0.570 175.528 176.094 0.006 0.000 1.025 44 V CA -0.650 61.775 62.300 0.208 0.000 0.859 44 V CB 1.519 33.424 31.823 0.136 0.000 0.988 44 V HN 0.547 nan 8.190 nan 0.000 0.431 45 F N 5.865 125.574 119.950 -0.401 0.000 2.529 45 F HA 0.376 4.903 4.527 0.001 0.000 0.365 45 F C 0.510 176.064 175.800 -0.411 0.000 1.102 45 F CA 0.277 57.726 58.000 -0.918 0.000 1.271 45 F CB 0.883 39.482 39.000 -0.668 0.000 1.120 45 F HN 0.611 nan 8.300 nan 0.000 0.579 46 L N 5.716 126.266 121.223 -1.123 0.000 2.515 46 L HA 0.366 4.707 4.340 0.001 0.000 0.202 46 L C -0.007 176.219 176.870 -1.075 0.000 1.056 46 L CA 0.017 54.458 54.840 -0.664 0.000 0.847 46 L CB 0.436 42.304 42.059 -0.318 0.000 1.131 46 L HN 0.538 nan 8.230 nan 0.000 0.484 47 I N -0.429 119.215 120.570 -1.543 0.000 2.882 47 I HA 0.261 4.432 4.170 0.001 0.000 0.298 47 I C -1.580 174.215 176.117 -0.538 0.000 1.462 47 I CA -0.369 60.253 61.300 -1.131 0.000 1.000 47 I CB 2.898 39.952 38.000 -1.577 0.000 1.340 47 I HN 0.077 nan 8.210 nan 0.000 0.462 48 R N 4.473 124.948 120.500 -0.041 0.000 2.513 48 R HA 0.630 4.970 4.340 0.001 0.000 0.301 48 R C -1.428 174.807 176.300 -0.108 0.000 0.968 48 R CA -0.704 55.501 56.100 0.174 0.000 0.872 48 R CB 1.784 32.313 30.300 0.382 0.000 1.177 48 R HN 0.595 nan 8.270 nan 0.000 0.444 49 R N 3.112 123.444 120.500 -0.279 0.000 2.451 49 R HA 0.340 4.680 4.340 0.001 0.000 0.307 49 R C -1.085 174.791 176.300 -0.707 0.000 0.965 49 R CA -0.604 55.164 56.100 -0.553 0.000 0.865 49 R CB 0.792 30.561 30.300 -0.886 0.000 1.174 49 R HN 0.628 nan 8.270 nan 0.000 0.455 50 N N 0.972 119.263 118.700 -0.681 0.000 2.503 50 N HA -0.004 4.737 4.740 0.001 0.000 0.267 50 N C 0.578 175.466 175.510 -1.037 0.000 1.214 50 N CA 0.303 52.860 53.050 -0.821 0.000 0.959 50 N CB 1.349 39.213 38.487 -1.038 0.000 1.142 50 N HN 0.731 nan 8.380 nan 0.000 0.455 51 S N 0.017 115.136 115.700 -0.969 0.000 2.474 51 S HA -0.131 4.340 4.470 0.001 0.000 0.235 51 S C 1.225 175.635 174.600 -0.316 0.000 0.997 51 S CA 0.748 58.477 58.200 -0.784 0.000 0.949 51 S CB -0.622 61.828 63.200 -1.251 0.000 0.766 51 S HN 0.627 nan 8.310 nan 0.000 0.517 52 F N 0.251 120.109 119.950 -0.155 0.000 2.727 52 F HA 0.524 5.051 4.527 0.000 0.000 0.302 52 F C 0.731 176.517 175.800 -0.022 0.000 1.097 52 F CA -1.334 56.633 58.000 -0.055 0.000 1.330 52 F CB -0.591 38.361 39.000 -0.079 0.000 1.084 52 F HN -0.072 nan 8.300 nan 0.000 0.578 53 D N 1.196 121.513 120.400 -0.137 0.000 2.063 53 D HA -0.028 4.613 4.640 0.001 0.000 0.289 53 D C 1.966 178.325 176.300 0.099 0.000 1.111 53 D CA 1.070 55.042 54.000 -0.046 0.000 1.023 53 D CB -0.275 40.379 40.800 -0.245 0.000 1.152 53 D HN 0.429 nan 8.370 nan 0.000 0.465 54 Q N -1.210 118.748 119.800 0.264 0.000 2.391 54 Q HA 0.174 4.515 4.340 0.001 0.000 0.243 54 Q C -0.073 176.117 176.000 0.317 0.000 0.874 54 Q CA 0.156 56.145 55.803 0.311 0.000 0.950 54 Q CB 0.193 29.048 28.738 0.195 0.000 1.103 54 Q HN 0.262 nan 8.270 nan 0.000 0.544 55 N N -0.254 118.595 118.700 0.249 0.000 2.238 55 N HA 0.661 5.401 4.740 0.001 0.000 0.302 55 N C -0.722 174.929 175.510 0.235 0.000 1.072 55 N CA 0.149 53.342 53.050 0.238 0.000 0.792 55 N CB 1.820 40.405 38.487 0.165 0.000 1.425 55 N HN 0.509 nan 8.380 nan 0.000 0.478 56 E N -0.993 119.377 120.200 0.284 0.000 2.310 56 E HA 0.868 5.218 4.350 0.001 0.000 0.243 56 E C -0.481 176.296 176.600 0.294 0.000 1.027 56 E CA -0.098 56.471 56.400 0.281 0.000 0.887 56 E CB 1.262 31.153 29.700 0.319 0.000 1.828 56 E HN 1.799 nan 8.360 nan 0.000 0.456 57 S N -0.389 115.439 115.700 0.212 0.000 2.284 57 S HA 0.514 4.984 4.470 0.001 0.000 0.220 57 S C 0.369 174.991 174.600 0.036 0.000 0.692 57 S CA 0.685 58.995 58.200 0.183 0.000 0.895 57 S CB -0.728 62.683 63.200 0.351 0.000 1.346 57 S HN 2.586 nan 8.310 nan 0.000 0.391 62 Y N 1.653 121.849 120.300 -0.172 0.000 2.342 62 Y HA 0.628 5.179 4.550 0.001 0.000 0.334 62 Y C 0.645 176.268 175.900 -0.460 0.000 1.067 62 Y CA -1.745 56.145 58.100 -0.349 0.000 1.128 62 Y CB 1.825 40.093 38.460 -0.320 0.000 1.200 62 Y HN -0.027 nan 8.280 nan 0.000 0.464 63 S N 2.438 117.819 115.700 -0.532 0.000 2.541 63 S HA 0.682 5.153 4.470 0.001 0.000 0.271 63 S C -1.737 172.540 174.600 -0.539 0.000 1.133 63 S CA -0.982 57.004 58.200 -0.356 0.000 0.876 63 S CB 1.720 64.835 63.200 -0.141 0.000 1.105 63 S HN 0.589 nan 8.310 nan 0.000 0.470 64 W N 1.763 123.098 121.300 0.058 0.000 2.739 64 W HA 0.439 5.099 4.660 0.000 0.000 0.331 64 W C -0.452 176.175 176.519 0.179 0.000 1.049 64 W CA -0.625 56.736 57.345 0.027 0.000 1.234 64 W CB 2.059 31.503 29.460 -0.026 0.000 1.404 64 W HN 0.855 nan 8.180 nan 0.000 0.477 65 N N 2.931 121.864 118.700 0.388 0.000 2.501 65 N HA 0.232 4.973 4.740 0.001 0.000 0.245 65 N C -1.473 174.405 175.510 0.613 0.000 0.974 65 N CA -0.415 52.869 53.050 0.390 0.000 0.941 65 N CB 0.715 39.329 38.487 0.212 0.000 1.122 65 N HN 0.231 nan 8.380 nan 0.000 0.507 66 F N 3.716 123.959 119.950 0.489 0.000 2.371 66 F HA 0.330 4.857 4.527 0.001 0.000 0.363 66 F C -0.650 175.303 175.800 0.255 0.000 1.122 66 F CA -0.441 57.819 58.000 0.433 0.000 1.129 66 F CB 0.827 39.947 39.000 0.199 0.000 1.173 66 F HN 0.352 nan 8.300 nan 0.000 0.489 67 Q N 6.929 126.539 119.800 -0.317 0.000 2.413 67 Q HA 0.134 4.474 4.340 0.001 0.000 0.258 67 Q C 0.736 176.419 176.000 -0.528 0.000 1.037 67 Q CA -0.357 55.237 55.803 -0.349 0.000 0.764 67 Q CB 1.920 30.601 28.738 -0.096 0.000 1.217 67 Q HN 0.862 nan 8.270 nan 0.000 0.490 68 K N 1.203 121.216 120.400 -0.645 0.000 2.057 68 K HA -0.145 4.175 4.320 0.001 0.000 0.206 68 K C 1.734 178.250 176.600 -0.140 0.000 1.050 68 K CA 1.774 57.852 56.287 -0.348 0.000 0.935 68 K CB 0.312 32.730 32.500 -0.136 0.000 0.715 68 K HN 0.538 nan 8.250 nan 0.000 0.439 69 S N -0.618 115.012 115.700 -0.117 0.000 2.423 69 S HA -0.086 4.385 4.470 0.001 0.000 0.231 69 S C 1.547 176.096 174.600 -0.086 0.000 1.014 69 S CA 1.538 59.697 58.200 -0.068 0.000 0.965 69 S CB -0.200 62.974 63.200 -0.043 0.000 0.785 69 S HN 0.241 nan 8.310 nan 0.000 0.495 70 T N 0.891 115.376 114.554 -0.115 0.000 3.069 70 T HA 0.311 4.661 4.350 0.001 0.000 0.252 70 T C 0.397 174.985 174.700 -0.188 0.000 1.053 70 T CA 0.409 62.443 62.100 -0.110 0.000 0.964 70 T CB -0.124 68.704 68.868 -0.067 0.000 1.005 70 T HN 0.380 nan 8.240 nan 0.000 0.532 71 S N 1.787 117.313 115.700 -0.290 0.000 3.682 71 S HA -0.145 4.325 4.470 0.001 0.000 0.354 71 S C 0.431 174.672 174.600 -0.598 0.000 1.034 71 S CA 0.504 58.298 58.200 -0.677 0.000 1.084 71 S CB -1.879 60.879 63.200 -0.737 0.000 0.903 71 S HN 0.909 nan 8.310 nan 0.000 0.470 72 S N -0.020 115.609 115.700 -0.119 0.000 2.599 72 S HA 0.880 5.350 4.470 0.001 0.000 0.294 72 S C -0.908 174.016 174.600 0.540 0.000 1.094 72 S CA -0.855 57.459 58.200 0.191 0.000 0.931 72 S CB 2.039 65.316 63.200 0.129 0.000 1.093 72 S HN 0.460 nan 8.310 nan 0.000 0.488 73 F N 2.087 122.313 119.950 0.460 0.000 2.664 73 F HA 0.443 4.970 4.527 0.000 0.000 0.353 73 F C -0.958 175.255 175.800 0.687 0.000 1.498 73 F CA -1.372 57.001 58.000 0.621 0.000 1.109 73 F CB -0.158 39.249 39.000 0.679 0.000 1.728 73 F HN 0.567 nan 8.300 nan 0.000 0.580 74 N N 2.099 121.064 118.700 0.441 0.000 2.492 74 N HA 0.100 4.840 4.740 0.001 0.000 0.262 74 N C -0.951 174.562 175.510 0.004 0.000 1.202 74 N CA 0.263 53.450 53.050 0.227 0.000 0.926 74 N CB 0.543 39.105 38.487 0.126 0.000 1.078 74 N HN 0.307 nan 8.380 nan 0.000 0.454 75 F N 1.504 121.154 119.950 -0.499 0.000 2.402 75 F HA 0.393 4.920 4.527 0.001 0.000 0.355 75 F C -0.439 174.864 175.800 -0.828 0.000 1.123 75 F CA -0.875 56.495 58.000 -1.049 0.000 1.021 75 F CB 0.722 38.604 39.000 -1.864 0.000 1.160 75 F HN 0.178 nan 8.300 nan 0.000 0.451 76 T N 7.831 121.847 114.554 -0.896 0.000 2.797 76 T HA 0.568 4.918 4.350 0.001 0.000 0.279 76 T C -0.105 174.031 174.700 -0.941 0.000 0.991 76 T CA -0.383 61.232 62.100 -0.808 0.000 0.979 76 T CB 1.016 69.627 68.868 -0.427 0.000 0.943 76 T HN 0.414 nan 8.240 nan 0.000 0.444 77 I N 3.961 124.013 120.570 -0.863 0.000 2.328 77 I HA 0.264 4.434 4.170 0.001 0.000 0.287 77 I C 0.952 176.876 176.117 -0.322 0.000 1.012 77 I CA -0.809 60.158 61.300 -0.555 0.000 1.195 77 I CB 1.284 38.938 38.000 -0.577 0.000 1.350 77 I HN 0.647 nan 8.210 nan 0.000 0.464 78 T N 2.706 117.131 114.554 -0.216 0.000 2.910 78 T HA 0.556 4.907 4.350 0.001 0.000 0.293 78 T C 0.709 175.334 174.700 -0.124 0.000 1.015 78 T CA -0.290 61.716 62.100 -0.158 0.000 1.094 78 T CB 1.568 70.361 68.868 -0.125 0.000 0.968 78 T HN 0.934 nan 8.240 nan 0.000 0.521 79 A N 2.289 125.044 122.820 -0.107 0.000 2.251 79 A HA 0.010 4.330 4.320 0.001 0.000 0.283 79 A C 0.824 178.357 177.584 -0.086 0.000 1.415 79 A CA 0.339 52.325 52.037 -0.086 0.000 0.742 79 A CB -2.503 16.454 19.000 -0.071 0.000 1.151 79 A HN 2.119 nan 8.150 nan 0.000 0.354 80 S N 0.542 116.183 115.700 -0.099 0.000 2.558 80 S HA 0.430 4.901 4.470 0.001 0.000 0.287 80 S C 0.039 174.600 174.600 -0.066 0.000 1.321 80 S CA 0.445 58.588 58.200 -0.095 0.000 1.048 80 S CB 0.775 63.903 63.200 -0.121 0.000 0.844 80 S HN 0.829 nan 8.310 nan 0.000 0.512 81 Q N 1.079 120.850 119.800 -0.048 0.000 2.423 81 Q HA 0.376 4.716 4.340 0.001 0.000 0.278 81 Q C 0.837 176.822 176.000 -0.026 0.000 1.097 81 Q CA -1.014 54.769 55.803 -0.034 0.000 0.809 81 Q CB 1.864 30.588 28.738 -0.025 0.000 1.391 81 Q HN 0.467 nan 8.270 nan 0.000 0.428 82 V N 0.874 120.772 119.914 -0.027 0.000 2.380 82 V HA -0.241 3.880 4.120 0.001 0.000 0.251 82 V C 1.981 178.074 176.094 -0.003 0.000 1.063 82 V CA 1.764 64.049 62.300 -0.025 0.000 1.055 82 V CB -0.359 31.452 31.823 -0.019 0.000 0.657 82 V HN 0.661 nan 8.190 nan 0.000 0.455 83 V N 0.480 120.401 119.914 0.013 0.000 2.546 83 V HA -0.262 3.859 4.120 0.001 0.000 0.254 83 V C 2.013 178.154 176.094 0.078 0.000 1.076 83 V CA 2.236 64.559 62.300 0.038 0.000 1.087 83 V CB -0.569 31.276 31.823 0.036 0.000 0.674 83 V HN 0.667 nan 8.190 nan 0.000 0.470 84 D N -0.686 119.768 120.400 0.090 0.000 2.347 84 D HA 0.005 4.646 4.640 0.001 0.000 0.215 84 D C 1.109 177.517 176.300 0.181 0.000 0.976 84 D CA 0.237 54.348 54.000 0.185 0.000 0.884 84 D CB -0.052 40.829 40.800 0.135 0.000 0.915 84 D HN 0.359 nan 8.370 nan 0.000 0.526 85 S N 0.717 116.454 115.700 0.061 0.000 2.555 85 S HA 0.380 4.851 4.470 0.001 0.000 0.293 85 S C 0.349 174.956 174.600 0.011 0.000 1.248 85 S CA -0.114 58.096 58.200 0.018 0.000 1.096 85 S CB 0.479 63.658 63.200 -0.035 0.000 0.881 85 S HN 0.393 nan 8.310 nan 0.000 0.498 86 A N 3.333 126.149 122.820 -0.006 0.000 2.490 86 A HA 0.559 4.880 4.320 0.001 0.000 0.292 86 A C -1.289 176.191 177.584 -0.173 0.000 1.047 86 A CA -0.785 51.162 52.037 -0.150 0.000 0.632 86 A CB 0.566 19.351 19.000 -0.359 0.000 1.323 86 A HN 0.499 nan 8.150 nan 0.000 0.448 87 V N 0.952 120.733 119.914 -0.222 0.000 2.439 87 V HA 0.478 4.599 4.120 0.001 0.000 0.282 87 V C -1.043 174.815 176.094 -0.393 0.000 1.039 87 V CA -0.040 62.119 62.300 -0.236 0.000 0.913 87 V CB 0.656 32.342 31.823 -0.227 0.000 0.983 87 V HN 0.657 nan 8.190 nan 0.000 0.460 88 Y N 4.142 124.370 120.300 -0.120 0.000 2.341 88 Y HA 0.635 5.186 4.550 0.000 0.000 0.337 88 Y C -0.307 175.591 175.900 -0.003 0.000 1.014 88 Y CA -0.520 57.662 58.100 0.137 0.000 1.111 88 Y CB 1.515 40.207 38.460 0.386 0.000 1.194 88 Y HN 0.494 nan 8.280 nan 0.000 0.462 89 F N 1.986 122.218 119.950 0.471 0.000 2.469 89 F HA 0.505 5.032 4.527 0.001 0.000 0.332 89 F C -0.047 175.706 175.800 -0.077 0.000 1.103 89 F CA -0.923 57.226 58.000 0.248 0.000 0.979 89 F CB 1.200 40.395 39.000 0.324 0.000 1.137 89 F HN 0.423 nan 8.300 nan 0.000 0.463 90 c N 3.129 121.568 118.600 -0.269 0.000 2.366 90 c HA 0.954 5.525 4.570 0.001 0.000 0.345 90 c C -0.319 173.596 174.090 -0.292 0.000 1.209 90 c CA -0.163 55.721 56.329 -0.741 0.000 2.050 90 c CB -0.243 41.699 42.510 -0.947 0.000 2.359 90 c HN 0.953 nan 8.230 nan 0.000 0.527 91 A N 4.661 127.271 122.820 -0.351 0.000 2.549 91 A HA 0.804 5.124 4.320 0.001 0.000 0.297 91 A C -1.598 175.700 177.584 -0.477 0.000 1.061 91 A CA -0.480 51.255 52.037 -0.503 0.000 0.690 91 A CB 1.361 19.850 19.000 -0.852 0.000 1.287 91 A HN 1.178 nan 8.150 nan 0.000 0.402 92 L N 1.247 122.150 121.223 -0.534 0.000 2.370 92 L HA 0.939 5.280 4.340 0.001 0.000 0.266 92 L C -0.304 176.177 176.870 -0.649 0.000 1.002 92 L CA 0.317 54.800 54.840 -0.597 0.000 0.818 92 L CB 2.195 43.970 42.059 -0.473 0.000 1.325 92 L HN 1.384 nan 8.230 nan 0.000 0.418 93 S N 2.177 117.383 115.700 -0.823 0.000 2.558 93 S HA 0.706 5.176 4.470 0.001 0.000 0.277 93 S C -0.331 173.894 174.600 -0.625 0.000 1.143 93 S CA -0.192 57.587 58.200 -0.702 0.000 0.865 93 S CB 0.481 63.217 63.200 -0.773 0.000 1.102 93 S HN 1.242 nan 8.310 nan 0.000 0.454 94 G N 1.214 109.855 108.800 -0.265 0.000 2.716 94 G HA2 0.403 4.363 3.960 0.001 0.000 0.251 94 G HA3 0.403 4.363 3.960 0.001 0.000 0.251 94 G C 0.096 174.943 174.900 -0.088 0.000 1.224 94 G CA -0.383 44.676 45.100 -0.068 0.000 0.891 94 G HN 0.660 nan 8.290 nan 0.000 0.561 95 F N -0.932 118.830 119.950 -0.312 0.000 2.780 95 F HA 0.265 4.793 4.527 0.000 0.000 0.299 95 F C 0.457 175.931 175.800 -0.543 0.000 1.146 95 F CA 0.310 58.009 58.000 -0.502 0.000 1.428 95 F CB -0.027 38.446 39.000 -0.878 0.000 1.115 95 F HN 0.239 nan 8.300 nan 0.000 0.583 96 Y N -0.689 119.739 120.300 0.214 0.000 2.621 96 Y HA 0.178 4.728 4.550 0.001 0.000 0.334 96 Y C 1.495 177.447 175.900 0.087 0.000 1.074 96 Y CA -1.309 56.875 58.100 0.140 0.000 1.149 96 Y CB 0.279 38.810 38.460 0.119 0.000 1.302 96 Y HN -0.215 nan 8.280 nan 0.000 0.501 97 N N -0.398 118.448 118.700 0.244 0.000 2.223 97 N HA -0.106 4.635 4.740 0.001 0.000 0.185 97 N C 0.536 176.112 175.510 0.111 0.000 1.016 97 N CA 1.327 54.460 53.050 0.138 0.000 0.863 97 N CB -1.014 37.537 38.487 0.106 0.000 0.983 97 N HN 0.752 nan 8.380 nan 0.000 0.429 103 K N 0.991 121.379 120.400 -0.019 0.000 2.240 103 K HA 0.438 4.758 4.320 0.001 0.000 0.271 103 K C -0.301 176.245 176.600 -0.089 0.000 1.018 103 K CA -0.792 55.476 56.287 -0.031 0.000 0.874 103 K CB 1.742 34.231 32.500 -0.018 0.000 1.098 103 K HN 0.165 nan 8.250 nan 0.000 0.458 104 L N 5.162 126.338 121.223 -0.080 0.000 2.361 104 L HA 0.236 4.577 4.340 0.001 0.000 0.278 104 L C -0.906 175.887 176.870 -0.128 0.000 1.113 104 L CA 0.220 54.962 54.840 -0.163 0.000 0.849 104 L CB 0.224 42.233 42.059 -0.084 0.000 1.155 104 L HN 0.484 nan 8.230 nan 0.000 0.452 105 I N 5.882 126.298 120.570 -0.256 0.000 2.474 105 I HA 0.351 4.521 4.170 0.001 0.000 0.294 105 I C -0.410 175.543 176.117 -0.273 0.000 1.005 105 I CA -0.333 60.880 61.300 -0.145 0.000 1.113 105 I CB 1.314 39.241 38.000 -0.121 0.000 1.289 105 I HN 0.423 nan 8.210 nan 0.000 0.436 106 F N 2.370 122.280 119.950 -0.066 0.000 2.492 106 F HA 0.685 5.212 4.527 0.001 0.000 0.327 106 F C 1.093 176.904 175.800 0.018 0.000 1.079 106 F CA -0.332 57.644 58.000 -0.039 0.000 0.967 106 F CB 1.881 40.823 39.000 -0.097 0.000 1.169 106 F HN 0.509 nan 8.300 nan 0.000 0.472 107 G N 0.237 109.189 108.800 0.254 0.000 2.588 107 G HA2 0.260 4.220 3.960 0.001 0.000 0.281 107 G HA3 0.260 4.220 3.960 0.001 0.000 0.281 107 G C 0.619 175.709 174.900 0.317 0.000 1.236 107 G CA -0.390 44.836 45.100 0.210 0.000 0.969 107 G HN 0.628 nan 8.290 nan 0.000 0.504 108 T N -0.063 114.621 114.554 0.216 0.000 3.072 108 T HA 0.315 4.666 4.350 0.001 0.000 0.266 108 T C 1.210 176.033 174.700 0.204 0.000 1.127 108 T CA 1.581 63.806 62.100 0.209 0.000 1.107 108 T CB -0.784 68.158 68.868 0.125 0.000 0.910 108 T HN 1.757 nan 8.240 nan 0.000 0.513 109 G N 0.618 109.481 108.800 0.105 0.000 2.716 109 G HA2 -0.133 3.827 3.960 0.001 0.000 0.686 109 G HA3 -0.133 3.827 3.960 0.001 0.000 0.686 109 G C -0.492 174.335 174.900 -0.121 0.000 1.337 109 G CA -0.642 44.276 45.100 -0.303 0.000 0.829 109 G HN 0.290 nan 8.290 nan 0.000 0.599 110 T N 1.276 115.775 114.554 -0.092 0.000 2.841 110 T HA 0.576 4.926 4.350 0.001 0.000 0.285 110 T C 0.373 175.095 174.700 0.037 0.000 0.991 110 T CA -0.668 61.450 62.100 0.029 0.000 0.966 110 T CB 1.675 70.615 68.868 0.121 0.000 0.962 110 T HN 0.749 nan 8.240 nan 0.000 0.438 111 R N 2.918 123.431 120.500 0.022 0.000 2.216 111 R HA 0.493 4.833 4.340 0.001 0.000 0.332 111 R C -0.894 175.433 176.300 0.046 0.000 1.056 111 R CA -0.703 55.415 56.100 0.030 0.000 0.901 111 R CB 0.226 30.536 30.300 0.017 0.000 1.039 111 R HN 0.421 nan 8.270 nan 0.000 0.456 112 L N 3.971 125.247 121.223 0.089 0.000 2.282 112 L HA 0.331 4.671 4.340 0.001 0.000 0.288 112 L C -1.049 175.783 176.870 -0.063 0.000 1.033 112 L CA 0.103 54.957 54.840 0.024 0.000 0.807 112 L CB 1.740 43.847 42.059 0.082 0.000 1.209 112 L HN 0.641 nan 8.230 nan 0.000 0.423 113 Q N 3.934 123.610 119.800 -0.207 0.000 2.333 113 Q HA 0.538 4.878 4.340 0.001 0.000 0.268 113 Q C -1.298 174.307 176.000 -0.657 0.000 1.007 113 Q CA -0.683 54.849 55.803 -0.451 0.000 0.810 113 Q CB 2.393 30.774 28.738 -0.594 0.000 1.264 113 Q HN 0.541 nan 8.270 nan 0.000 0.452 114 V N 4.703 124.321 119.914 -0.493 0.000 2.318 114 V HA 0.353 4.473 4.120 0.001 0.000 0.271 114 V C -0.525 175.370 176.094 -0.333 0.000 1.030 114 V CA -0.399 61.683 62.300 -0.364 0.000 0.844 114 V CB -0.182 31.542 31.823 -0.164 0.000 1.015 114 V HN 0.619 nan 8.190 nan 0.000 0.460 115 F N 6.761 126.694 119.950 -0.028 0.000 2.385 115 F HA 0.477 5.004 4.527 0.001 0.000 0.336 115 F C -1.717 174.043 175.800 -0.068 0.000 1.100 115 F CA -2.580 55.393 58.000 -0.046 0.000 1.116 115 F CB 1.356 40.336 39.000 -0.034 0.000 1.166 115 F HN 0.291 nan 8.300 nan 0.000 0.511 116 P HA -0.008 nan 4.420 nan 0.000 0.279 116 P C -0.889 176.391 177.300 -0.034 0.000 1.239 116 P CA -0.446 62.646 63.100 -0.014 0.000 0.789 116 P CB 0.791 32.441 31.700 -0.085 0.000 0.933 117 N N 3.496 122.170 118.700 -0.044 0.000 2.406 117 N HA 0.026 4.766 4.740 0.001 0.000 0.274 117 N C -0.308 175.152 175.510 -0.083 0.000 1.249 117 N CA 0.075 53.096 53.050 -0.047 0.000 0.951 117 N CB -0.542 37.923 38.487 -0.036 0.000 1.241 117 N HN 0.186 nan 8.380 nan 0.000 0.485 118 I N 3.644 124.158 120.570 -0.095 0.000 2.329 118 I HA 0.011 4.182 4.170 0.001 0.000 0.295 118 I C 1.448 177.522 176.117 -0.072 0.000 1.109 118 I CA 0.016 61.240 61.300 -0.125 0.000 1.297 118 I CB 0.638 38.545 38.000 -0.154 0.000 1.433 118 I HN 0.633 nan 8.210 nan 0.000 0.509 119 Q N 5.667 125.431 119.800 -0.060 0.000 2.046 119 Q HA -0.045 4.296 4.340 0.001 0.000 0.200 119 Q C 0.181 176.176 176.000 -0.008 0.000 0.975 119 Q CA 1.740 57.528 55.803 -0.025 0.000 0.836 119 Q CB 0.311 29.042 28.738 -0.012 0.000 0.896 119 Q HN 0.541 nan 8.270 nan 0.000 0.428 120 N N 1.518 120.221 118.700 0.005 0.000 2.898 120 N HA 0.299 5.039 4.740 0.001 0.000 0.245 120 N C -2.665 172.858 175.510 0.021 0.000 1.185 120 N CA -1.134 51.930 53.050 0.022 0.000 0.879 120 N CB 1.390 39.905 38.487 0.046 0.000 1.157 120 N HN 0.169 nan 8.380 nan 0.000 0.503 121 P HA 0.186 nan 4.420 nan 0.000 0.271 121 P C -0.372 176.941 177.300 0.021 0.000 1.216 121 P CA 0.068 63.169 63.100 0.000 0.000 0.771 121 P CB 0.854 32.556 31.700 0.004 0.000 0.864 122 D N 2.490 122.907 120.400 0.029 0.000 2.846 122 D HA 0.177 4.818 4.640 0.001 0.000 0.279 122 D C -2.613 173.721 176.300 0.057 0.000 1.222 122 D CA -1.990 52.033 54.000 0.039 0.000 0.769 122 D CB 0.355 41.179 40.800 0.040 0.000 1.299 122 D HN 0.122 nan 8.370 nan 0.000 0.537 123 P HA 0.401 nan 4.420 nan 0.000 0.268 123 P C -0.835 176.490 177.300 0.042 0.000 1.204 123 P CA -0.151 63.005 63.100 0.093 0.000 0.768 123 P CB 1.371 33.169 31.700 0.164 0.000 0.842 124 A N 2.769 125.579 122.820 -0.015 0.000 2.604 124 A HA 0.562 4.883 4.320 0.001 0.000 0.295 124 A C -1.419 175.926 177.584 -0.399 0.000 1.067 124 A CA -0.565 51.292 52.037 -0.301 0.000 0.683 124 A CB 1.435 20.229 19.000 -0.343 0.000 1.281 124 A HN 0.244 nan 8.150 nan 0.000 0.407 125 V N 2.103 121.626 119.914 -0.650 0.000 2.378 125 V HA 0.523 4.643 4.120 0.001 0.000 0.288 125 V C -1.367 174.520 176.094 -0.344 0.000 1.016 125 V CA -0.347 61.749 62.300 -0.340 0.000 0.840 125 V CB 0.695 32.436 31.823 -0.137 0.000 0.994 125 V HN 0.727 nan 8.190 nan 0.000 0.431 126 Y N 2.209 122.585 120.300 0.127 0.000 2.446 126 Y HA 0.555 5.106 4.550 0.001 0.000 0.338 126 Y C 0.299 176.287 175.900 0.148 0.000 1.055 126 Y CA -0.841 57.328 58.100 0.114 0.000 1.101 126 Y CB 1.657 40.188 38.460 0.118 0.000 1.221 126 Y HN 0.578 nan 8.280 nan 0.000 0.460 127 Q N 2.490 122.459 119.800 0.281 0.000 2.303 127 Q HA 0.492 4.832 4.340 0.001 0.000 0.257 127 Q C -1.749 174.366 176.000 0.191 0.000 0.941 127 Q CA -0.681 55.250 55.803 0.214 0.000 0.931 127 Q CB 0.635 29.460 28.738 0.146 0.000 1.215 127 Q HN 0.652 nan 8.270 nan 0.000 0.437 128 L N 3.057 124.393 121.223 0.188 0.000 2.312 128 L HA 0.488 4.828 4.340 0.001 0.000 0.281 128 L C 0.664 177.600 176.870 0.110 0.000 1.070 128 L CA 0.234 55.155 54.840 0.135 0.000 0.805 128 L CB 1.121 43.257 42.059 0.128 0.000 1.174 128 L HN 0.687 nan 8.230 nan 0.000 0.434 129 R N 1.797 122.344 120.500 0.079 0.000 2.623 129 R HA 0.456 4.796 4.340 0.001 0.000 0.271 129 R C 0.212 176.546 176.300 0.057 0.000 1.043 129 R CA 0.340 56.478 56.100 0.064 0.000 1.083 129 R CB -1.412 nan 30.300 nan 0.000 0.974 129 R HN 0.847 nan 8.270 nan 0.000 0.436 130 D N 0.222 120.656 120.400 0.056 0.000 2.369 130 D HA 0.414 5.055 4.640 0.001 0.000 0.241 130 D C 0.278 176.593 176.300 0.025 0.000 1.271 130 D CA 0.602 54.629 54.000 0.045 0.000 0.942 130 D CB 0.634 41.464 40.800 0.050 0.000 1.129 130 D HN 0.810 nan 8.370 nan 0.000 0.476 131 S N -0.996 114.711 115.700 0.012 0.000 2.442 131 S HA 0.287 4.757 4.470 0.001 0.000 0.297 131 S C 1.179 175.783 174.600 0.007 0.000 1.131 131 S CA -0.544 57.658 58.200 0.003 0.000 1.092 131 S CB 0.929 64.121 63.200 -0.012 0.000 0.998 131 S HN 0.478 nan 8.310 nan 0.000 0.478 132 K N 2.020 122.425 120.400 0.008 0.000 2.173 132 K HA -0.130 4.191 4.320 0.001 0.000 0.207 132 K C 1.966 178.570 176.600 0.008 0.000 1.046 132 K CA 1.862 58.156 56.287 0.011 0.000 0.929 132 K CB -0.224 32.281 32.500 0.009 0.000 0.720 132 K HN 0.772 nan 8.250 nan 0.000 0.453 133 S N 0.130 115.831 115.700 0.002 0.000 2.515 133 S HA -0.046 4.424 4.470 0.001 0.000 0.231 133 S C 0.853 175.452 174.600 -0.002 0.000 0.987 133 S CA 0.181 58.381 58.200 -0.001 0.000 0.936 133 S CB -0.139 63.057 63.200 -0.006 0.000 0.766 133 S HN 0.204 nan 8.310 nan 0.000 0.528 134 S N 1.700 117.399 115.700 -0.001 0.000 2.537 134 S HA 0.464 4.935 4.470 0.001 0.000 0.301 134 S C -0.550 174.061 174.600 0.018 0.000 1.092 134 S CA -0.776 57.424 58.200 0.001 0.000 1.048 134 S CB 1.524 64.713 63.200 -0.019 0.000 1.053 134 S HN 0.340 nan 8.310 nan 0.000 0.501 135 D N 1.045 121.462 120.400 0.028 0.000 3.072 135 D HA 0.256 4.896 4.640 0.001 0.000 0.250 135 D C -0.162 176.177 176.300 0.064 0.000 1.304 135 D CA -0.477 53.549 54.000 0.043 0.000 0.861 135 D CB 0.041 40.865 40.800 0.040 0.000 1.062 135 D HN 0.210 nan 8.370 nan 0.000 0.481 136 K N -0.787 119.653 120.400 0.066 0.000 2.331 136 K HA 0.721 5.042 4.320 0.001 0.000 0.238 136 K C -0.777 175.896 176.600 0.121 0.000 1.058 136 K CA -0.928 55.419 56.287 0.101 0.000 0.871 136 K CB 2.267 34.817 32.500 0.084 0.000 1.292 136 K HN 0.157 nan 8.250 nan 0.000 0.470 137 S N -0.010 115.799 115.700 0.181 0.000 2.572 137 S HA 0.569 5.040 4.470 0.001 0.000 0.274 137 S C -1.557 173.258 174.600 0.359 0.000 1.150 137 S CA -0.547 57.800 58.200 0.245 0.000 0.944 137 S CB 1.254 64.630 63.200 0.294 0.000 1.071 137 S HN 0.361 nan 8.310 nan 0.000 0.479 138 V N 3.848 123.954 119.914 0.319 0.000 2.459 138 V HA 0.523 4.644 4.120 0.001 0.000 0.295 138 V C -0.299 176.039 176.094 0.406 0.000 1.029 138 V CA -0.609 61.910 62.300 0.366 0.000 0.874 138 V CB 1.263 33.216 31.823 0.216 0.000 0.985 138 V HN 1.028 nan 8.190 nan 0.000 0.438 139 c N 5.832 124.738 118.600 0.509 0.000 2.322 139 c HA 0.660 5.230 4.570 0.001 0.000 0.324 139 c C -0.119 174.313 174.090 0.571 0.000 1.284 139 c CA -0.675 55.943 56.329 0.482 0.000 1.606 139 c CB 0.777 43.556 42.510 0.449 0.000 2.251 139 c HN 0.759 nan 8.230 nan 0.000 0.502 140 L N 4.450 125.960 121.223 0.478 0.000 2.298 140 L HA 0.621 4.961 4.340 0.001 0.000 0.284 140 L C -0.859 176.224 176.870 0.355 0.000 1.013 140 L CA -0.109 54.993 54.840 0.437 0.000 0.824 140 L CB 0.446 42.721 42.059 0.360 0.000 1.221 140 L HN 0.614 nan 8.230 nan 0.000 0.418 141 F N 5.103 125.054 119.950 0.002 0.000 2.385 141 F HA 0.696 5.223 4.527 0.001 0.000 0.360 141 F C -0.110 175.765 175.800 0.125 0.000 1.122 141 F CA -0.113 57.704 58.000 -0.304 0.000 1.090 141 F CB 0.977 39.260 39.000 -1.195 0.000 1.150 141 F HN 0.600 nan 8.300 nan 0.000 0.472 142 T N 3.633 118.143 114.554 -0.074 0.000 2.816 142 T HA 0.369 4.719 4.350 0.001 0.000 0.299 142 T C -0.951 173.682 174.700 -0.113 0.000 1.230 142 T CA -0.370 61.690 62.100 -0.067 0.000 1.007 142 T CB 1.090 70.014 68.868 0.094 0.000 1.289 142 T HN 0.537 nan 8.240 nan 0.000 0.508 143 D N 0.245 120.495 120.400 -0.250 0.000 2.981 143 D HA -0.125 4.516 4.640 0.001 0.000 0.223 143 D C -0.252 175.940 176.300 -0.180 0.000 1.151 143 D CA 1.394 55.298 54.000 -0.160 0.000 0.827 143 D CB -1.926 38.903 40.800 0.049 0.000 1.101 143 D HN 0.487 nan 8.370 nan 0.000 0.426 144 F N -1.520 118.235 119.950 -0.324 0.000 2.403 144 F HA 0.600 5.128 4.527 0.001 0.000 0.326 144 F C 0.923 176.599 175.800 -0.207 0.000 1.081 144 F CA -0.644 57.184 58.000 -0.286 0.000 1.041 144 F CB 0.448 39.173 39.000 -0.459 0.000 1.234 144 F HN -0.113 nan 8.300 nan 0.000 0.503 145 D N 0.077 120.511 120.400 0.056 0.000 2.361 145 D HA 0.277 4.917 4.640 0.001 0.000 0.239 145 D C 0.864 177.164 176.300 -0.001 0.000 1.200 145 D CA 0.109 54.102 54.000 -0.012 0.000 0.915 145 D CB 0.619 nan 40.800 nan 0.000 1.170 145 D HN 0.717 nan 8.370 nan 0.000 0.444 146 S N -0.217 115.442 115.700 -0.069 0.000 2.561 146 S HA -0.082 4.388 4.470 0.001 0.000 0.225 146 S C 1.854 176.406 174.600 -0.080 0.000 0.977 146 S CA 0.499 58.622 58.200 -0.128 0.000 0.926 146 S CB 0.124 63.291 63.200 -0.056 0.000 0.769 146 S HN 0.608 nan 8.310 nan 0.000 0.533 147 Q N 0.907 120.705 119.800 -0.004 0.000 2.435 147 Q HA 0.104 4.444 4.340 0.001 0.000 0.207 147 Q C 0.351 176.362 176.000 0.018 0.000 0.956 147 Q CA 0.488 56.299 55.803 0.013 0.000 0.917 147 Q CB -0.824 27.928 28.738 0.023 0.000 0.997 147 Q HN 0.295 nan 8.270 nan 0.000 0.497 148 T N 2.849 117.432 114.554 0.049 0.000 2.832 148 T HA 0.251 4.602 4.350 0.001 0.000 0.296 148 T C 0.116 174.814 174.700 -0.003 0.000 0.968 148 T CA -0.410 61.712 62.100 0.038 0.000 1.107 148 T CB 0.547 69.454 68.868 0.065 0.000 0.916 148 T HN 0.053 nan 8.240 nan 0.000 0.517 149 N N 2.081 120.771 118.700 -0.017 0.000 2.372 149 N HA 0.379 5.119 4.740 0.001 0.000 0.291 149 N C -0.870 174.638 175.510 -0.003 0.000 1.024 149 N CA -0.431 52.614 53.050 -0.008 0.000 0.873 149 N CB 1.993 40.486 38.487 0.011 0.000 1.206 149 N HN 0.258 nan 8.380 nan 0.000 0.486 150 V N 1.942 121.875 119.914 0.032 0.000 2.364 150 V HA 0.239 4.360 4.120 0.001 0.000 0.272 150 V C 0.549 176.697 176.094 0.089 0.000 1.036 150 V CA -0.359 61.989 62.300 0.079 0.000 0.880 150 V CB 0.859 32.778 31.823 0.159 0.000 0.991 150 V HN 0.572 nan 8.190 nan 0.000 0.460 151 S N 3.726 119.470 115.700 0.072 0.000 2.672 151 S HA 0.386 4.857 4.470 0.001 0.000 0.276 151 S C -0.003 174.627 174.600 0.051 0.000 1.207 151 S CA -0.665 57.566 58.200 0.051 0.000 1.002 151 S CB 1.142 64.357 63.200 0.024 0.000 0.998 151 S HN 0.712 nan 8.310 nan 0.000 0.542 152 Q N 1.386 121.202 119.800 0.026 0.000 2.492 152 Q HA 0.178 4.519 4.340 0.001 0.000 0.238 152 Q C 0.190 176.168 176.000 -0.037 0.000 1.045 152 Q CA 0.015 55.819 55.803 0.001 0.000 0.934 152 Q CB 0.788 29.524 28.738 -0.002 0.000 1.276 152 Q HN 0.841 nan 8.270 nan 0.000 0.521 153 S N -0.525 115.127 115.700 -0.080 0.000 2.562 153 S HA 0.386 4.856 4.470 0.001 0.000 0.275 153 S C 0.831 175.367 174.600 -0.107 0.000 1.281 153 S CA -0.094 58.035 58.200 -0.119 0.000 1.045 153 S CB 1.371 64.455 63.200 -0.194 0.000 0.962 153 S HN 0.653 nan 8.310 nan 0.000 0.503 154 K N 0.926 121.268 120.400 -0.097 0.000 2.217 154 K HA 0.046 4.366 4.320 0.001 0.000 0.202 154 K C 0.546 177.084 176.600 -0.104 0.000 1.051 154 K CA 1.352 57.589 56.287 -0.084 0.000 0.952 154 K CB -0.668 31.791 32.500 -0.068 0.000 0.736 154 K HN 0.848 nan 8.250 nan 0.000 0.453 155 D N -0.949 119.368 120.400 -0.139 0.000 2.225 155 D HA 0.180 4.821 4.640 0.001 0.000 0.249 155 D C -0.055 176.101 176.300 -0.241 0.000 1.052 155 D CA -0.071 53.829 54.000 -0.166 0.000 0.909 155 D CB 1.924 42.626 40.800 -0.165 0.000 1.186 155 D HN 0.142 nan 8.370 nan 0.000 0.431 156 S N 1.698 117.261 115.700 -0.229 0.000 2.548 156 S HA -0.009 4.461 4.470 0.001 0.000 0.215 156 S C 0.740 175.071 174.600 -0.448 0.000 0.976 156 S CA 0.146 58.182 58.200 -0.272 0.000 0.908 156 S CB 0.203 63.315 63.200 -0.147 0.000 0.781 156 S HN 0.415 nan 8.310 nan 0.000 0.519 157 D N 0.620 120.749 120.400 -0.452 0.000 2.367 157 D HA 0.153 4.793 4.640 0.001 0.000 0.207 157 D C 0.029 175.822 176.300 -0.846 0.000 1.034 157 D CA 0.325 54.004 54.000 -0.535 0.000 0.861 157 D CB 0.676 41.320 40.800 -0.259 0.000 0.943 157 D HN 0.195 nan 8.370 nan 0.000 0.515 158 V N 1.723 121.171 119.914 -0.777 0.000 2.439 158 V HA 0.184 4.305 4.120 0.001 0.000 0.282 158 V C -0.718 174.797 176.094 -0.964 0.000 1.039 158 V CA -0.529 61.304 62.300 -0.779 0.000 0.913 158 V CB 0.665 32.243 31.823 -0.409 0.000 0.983 158 V HN -0.029 nan 8.190 nan 0.000 0.460 159 Y N 4.831 124.652 120.300 -0.799 0.000 2.328 159 Y HA 0.686 5.236 4.550 0.001 0.000 0.336 159 Y C 0.029 175.458 175.900 -0.784 0.000 0.960 159 Y CA -0.783 56.768 58.100 -0.915 0.000 1.134 159 Y CB 1.476 39.011 38.460 -1.540 0.000 1.166 159 Y HN 0.429 nan 8.280 nan 0.000 0.464 160 I N 3.496 123.916 120.570 -0.251 0.000 2.418 160 I HA 0.321 4.491 4.170 0.001 0.000 0.287 160 I C 0.098 176.277 176.117 0.103 0.000 1.008 160 I CA -0.872 60.401 61.300 -0.044 0.000 1.104 160 I CB 2.110 40.089 38.000 -0.035 0.000 1.264 160 I HN 0.647 nan 8.210 nan 0.000 0.438 161 T N 0.575 115.280 114.554 0.252 0.000 2.788 161 T HA 0.233 4.584 4.350 0.001 0.000 0.287 161 T C -0.076 174.774 174.700 0.249 0.000 1.007 161 T CA -0.606 61.654 62.100 0.268 0.000 1.005 161 T CB 1.715 70.781 68.868 0.330 0.000 1.012 161 T HN 0.417 nan 8.240 nan 0.000 0.530 162 D N 0.061 120.589 120.400 0.212 0.000 2.411 162 D HA 0.195 4.836 4.640 0.001 0.000 0.251 162 D C 0.133 176.568 176.300 0.225 0.000 1.201 162 D CA -0.629 53.492 54.000 0.202 0.000 0.996 162 D CB 0.842 41.745 40.800 0.172 0.000 1.101 162 D HN 0.737 nan 8.370 nan 0.000 0.504 163 K N -0.348 120.180 120.400 0.214 0.000 2.412 163 K HA 0.230 4.551 4.320 0.001 0.000 0.281 163 K C -0.530 176.172 176.600 0.170 0.000 1.027 163 K CA -0.444 55.974 56.287 0.219 0.000 0.989 163 K CB 0.509 33.123 32.500 0.190 0.000 0.935 163 K HN 0.136 nan 8.250 nan 0.000 0.475 164 C N 3.461 122.837 119.300 0.127 0.000 2.456 164 C HA 0.404 4.864 4.460 0.001 0.000 0.325 164 C C -0.474 174.536 174.990 0.034 0.000 1.217 164 C CA -0.628 58.451 59.018 0.103 0.000 1.687 164 C CB 1.198 29.001 27.740 0.105 0.000 2.270 164 C HN 0.717 nan 8.230 nan 0.000 0.499 165 V N 6.886 126.832 119.914 0.053 0.000 2.364 165 V HA 0.292 4.412 4.120 0.001 0.000 0.272 165 V C 0.122 176.209 176.094 -0.012 0.000 1.036 165 V CA -0.359 61.945 62.300 0.006 0.000 0.880 165 V CB 0.994 32.848 31.823 0.052 0.000 0.991 165 V HN 0.667 nan 8.190 nan 0.000 0.460 166 L N 4.428 125.620 121.223 -0.051 0.000 2.334 166 L HA 0.602 4.942 4.340 0.001 0.000 0.277 166 L C -0.517 176.329 176.870 -0.040 0.000 1.075 166 L CA 0.324 55.150 54.840 -0.023 0.000 0.804 166 L CB 1.592 43.647 42.059 -0.008 0.000 1.174 166 L HN 0.691 nan 8.230 nan 0.000 0.438 167 D N 4.821 125.222 120.400 0.003 0.000 2.358 167 D HA 0.236 4.877 4.640 0.001 0.000 0.253 167 D C -0.551 175.780 176.300 0.052 0.000 1.288 167 D CA -0.235 53.768 54.000 0.006 0.000 0.950 167 D CB 0.701 41.498 40.800 -0.004 0.000 1.197 167 D HN 0.410 nan 8.370 nan 0.000 0.550 168 M N 3.498 123.167 119.600 0.115 0.000 2.383 168 M HA 0.186 4.667 4.480 0.001 0.000 0.337 168 M C 1.402 177.756 176.300 0.090 0.000 1.422 168 M CA -0.409 54.965 55.300 0.124 0.000 1.333 168 M CB 1.033 33.749 32.600 0.194 0.000 1.488 168 M HN 0.107 nan 8.290 nan 0.000 0.454 169 R N 1.391 121.922 120.500 0.052 0.000 2.080 169 R HA -0.131 4.209 4.340 0.001 0.000 0.236 169 R C 2.287 178.607 176.300 0.034 0.000 1.137 169 R CA 2.414 58.535 56.100 0.035 0.000 0.943 169 R CB -0.401 29.913 30.300 0.023 0.000 0.846 169 R HN 0.751 nan 8.270 nan 0.000 0.431 170 S N -1.159 114.558 115.700 0.028 0.000 2.515 170 S HA -0.019 4.451 4.470 0.001 0.000 0.231 170 S C 1.651 176.264 174.600 0.021 0.000 0.987 170 S CA 0.802 59.013 58.200 0.018 0.000 0.936 170 S CB 0.026 63.230 63.200 0.008 0.000 0.766 170 S HN 0.253 nan 8.310 nan 0.000 0.528 171 M N 0.871 120.494 119.600 0.038 0.000 2.333 171 M HA 0.190 4.671 4.480 0.001 0.000 0.257 171 M C -0.148 176.206 176.300 0.090 0.000 1.078 171 M CA 0.145 55.471 55.300 0.043 0.000 1.005 171 M CB -0.016 32.589 32.600 0.008 0.000 1.444 171 M HN 0.137 nan 8.290 nan 0.000 0.496 172 D N 1.504 121.956 120.400 0.087 0.000 2.689 172 D HA -0.234 4.406 4.640 0.001 0.000 0.237 172 D C -1.184 175.198 176.300 0.136 0.000 1.148 172 D CA 0.760 54.808 54.000 0.080 0.000 0.656 172 D CB -0.915 39.914 40.800 0.049 0.000 1.050 172 D HN 0.361 nan 8.370 nan 0.000 0.426 173 F N 0.415 120.351 119.950 -0.024 0.000 2.547 173 F HA 0.575 5.103 4.527 0.001 0.000 0.316 173 F C -0.716 175.063 175.800 -0.035 0.000 1.121 173 F CA -0.752 57.230 58.000 -0.031 0.000 0.911 173 F CB 1.327 40.308 39.000 -0.032 0.000 1.179 173 F HN -0.211 nan 8.300 nan 0.000 0.443 174 K N 3.800 123.735 120.400 -0.775 0.000 2.378 174 K HA 0.670 4.991 4.320 0.001 0.000 0.252 174 K C -1.298 174.765 176.600 -0.894 0.000 0.931 174 K CA -0.820 55.102 56.287 -0.608 0.000 0.794 174 K CB 2.183 34.497 32.500 -0.309 0.000 1.181 174 K HN 0.682 nan 8.250 nan 0.000 0.425 175 S N 1.401 116.754 115.700 -0.579 0.000 2.569 175 S HA 0.513 4.984 4.470 0.001 0.000 0.280 175 S C -0.868 173.511 174.600 -0.370 0.000 1.111 175 S CA -1.119 56.798 58.200 -0.472 0.000 0.887 175 S CB 1.354 64.401 63.200 -0.256 0.000 1.095 175 S HN 0.441 nan 8.310 nan 0.000 0.476 176 N N 1.190 119.551 118.700 -0.565 0.000 2.492 176 N HA 0.737 5.478 4.740 0.001 0.000 0.289 176 N C -0.740 174.340 175.510 -0.716 0.000 1.133 176 N CA -0.318 52.296 53.050 -0.727 0.000 0.961 176 N CB 1.831 39.557 38.487 -1.268 0.000 1.186 176 N HN 0.936 nan 8.380 nan 0.000 0.493 177 S N -1.019 114.493 115.700 -0.315 0.000 2.547 177 S HA 0.847 5.318 4.470 0.001 0.000 0.270 177 S C -1.495 173.246 174.600 0.234 0.000 1.150 177 S CA -0.979 57.228 58.200 0.012 0.000 0.850 177 S CB 1.732 64.957 63.200 0.042 0.000 1.118 177 S HN 0.678 nan 8.310 nan 0.000 0.461 178 A N 1.100 124.121 122.820 0.334 0.000 2.449 178 A HA 0.829 5.150 4.320 0.001 0.000 0.302 178 A C -1.189 176.697 177.584 0.504 0.000 1.048 178 A CA -0.821 51.458 52.037 0.404 0.000 0.708 178 A CB 1.730 21.006 19.000 0.459 0.000 1.274 178 A HN 1.219 nan 8.150 nan 0.000 0.410 179 V N 0.945 121.169 119.914 0.516 0.000 2.513 179 V HA 0.791 4.912 4.120 0.001 0.000 0.299 179 V C 0.344 176.820 176.094 0.637 0.000 1.035 179 V CA -0.114 62.529 62.300 0.572 0.000 0.889 179 V CB 1.447 33.533 31.823 0.437 0.000 0.988 179 V HN 1.409 nan 8.190 nan 0.000 0.440 180 A N 4.682 127.869 122.820 0.611 0.000 2.386 180 A HA 0.988 5.308 4.320 0.001 0.000 0.311 180 A C -1.318 176.581 177.584 0.525 0.000 1.068 180 A CA -0.603 51.640 52.037 0.343 0.000 0.743 180 A CB 1.378 20.288 19.000 -0.151 0.000 1.258 180 A HN 1.290 nan 8.150 nan 0.000 0.429 181 W N 0.696 121.958 121.300 -0.064 0.000 3.213 181 W HA 0.798 5.459 4.660 0.001 0.000 0.318 181 W C -0.837 175.263 176.519 -0.698 0.000 1.248 181 W CA -0.532 56.616 57.345 -0.328 0.000 1.187 181 W CB 1.101 30.528 29.460 -0.054 0.000 1.403 181 W HN 0.982 nan 8.180 nan 0.000 0.556 182 S N -0.043 115.139 115.700 -0.863 0.000 2.552 182 S HA 0.248 4.718 4.470 0.001 0.000 0.272 182 S C -0.469 173.997 174.600 -0.224 0.000 1.150 182 S CA -0.363 57.460 58.200 -0.629 0.000 0.849 182 S CB 0.979 63.617 63.200 -0.938 0.000 1.113 182 S HN 0.792 nan 8.310 nan 0.000 0.458 183 N N 1.575 120.247 118.700 -0.047 0.000 2.230 183 N HA 0.168 4.909 4.740 0.001 0.000 0.202 183 N C 0.156 175.686 175.510 0.032 0.000 1.119 183 N CA -0.570 52.502 53.050 0.037 0.000 0.851 183 N CB 0.015 38.545 38.487 0.073 0.000 0.990 183 N HN 0.585 nan 8.380 nan 0.000 0.497 184 K N -0.280 120.121 120.400 0.002 0.000 2.138 184 K HA 0.305 4.626 4.320 0.001 0.000 0.251 184 K C 0.173 176.821 176.600 0.080 0.000 1.015 184 K CA -0.530 55.773 56.287 0.026 0.000 0.917 184 K CB 1.079 33.575 32.500 -0.008 0.000 1.021 184 K HN -0.156 nan 8.250 nan 0.000 0.485 185 S N 0.952 116.687 115.700 0.059 0.000 2.406 185 S HA -0.097 4.373 4.470 0.001 0.000 0.228 185 S C 0.769 175.409 174.600 0.067 0.000 1.020 185 S CA 1.141 59.378 58.200 0.061 0.000 0.965 185 S CB -0.236 62.985 63.200 0.034 0.000 0.798 185 S HN 0.662 nan 8.310 nan 0.000 0.488 186 D N 0.607 121.044 120.400 0.061 0.000 2.348 186 D HA 0.032 4.672 4.640 0.001 0.000 0.216 186 D C 0.198 176.539 176.300 0.068 0.000 0.970 186 D CA 0.140 54.164 54.000 0.041 0.000 0.889 186 D CB -0.286 40.525 40.800 0.018 0.000 0.912 186 D HN 0.380 nan 8.370 nan 0.000 0.524 187 F N 1.679 121.606 119.950 -0.038 0.000 2.462 187 F HA 0.333 4.860 4.527 0.001 0.000 0.360 187 F C 0.210 176.000 175.800 -0.017 0.000 1.134 187 F CA -0.604 57.372 58.000 -0.040 0.000 1.148 187 F CB 0.219 39.201 39.000 -0.030 0.000 1.147 187 F HN -0.181 nan 8.300 nan 0.000 0.550 188 A N 4.795 127.309 122.820 -0.510 0.000 2.384 188 A HA 0.402 4.722 4.320 0.001 0.000 0.312 188 A C 0.445 177.644 177.584 -0.642 0.000 1.113 188 A CA -0.700 51.059 52.037 -0.463 0.000 0.779 188 A CB 0.788 19.648 19.000 -0.233 0.000 1.307 188 A HN 0.919 nan 8.150 nan 0.000 0.436 189 c N 0.378 118.749 118.600 -0.382 0.000 2.448 189 c HA 0.114 4.684 4.570 0.001 0.000 0.280 189 c C 2.877 176.932 174.090 -0.057 0.000 1.398 189 c CA 1.200 57.414 56.329 -0.193 0.000 1.774 189 c CB -1.437 41.080 42.510 0.011 0.000 1.888 189 c HN 0.894 nan 8.230 nan 0.000 0.519 190 A N 0.424 123.150 122.820 -0.157 0.000 2.067 190 A HA -0.009 4.312 4.320 0.001 0.000 0.219 190 A C 1.804 179.220 177.584 -0.281 0.000 1.158 190 A CA 1.956 53.818 52.037 -0.291 0.000 0.661 190 A CB -0.754 18.044 19.000 -0.337 0.000 0.801 190 A HN 0.714 nan 8.150 nan 0.000 0.452 191 N N -1.007 117.559 118.700 -0.223 0.000 2.197 191 N HA 0.521 5.262 4.740 0.001 0.000 0.228 191 N C 1.466 176.869 175.510 -0.177 0.000 1.212 191 N CA 0.960 53.899 53.050 -0.184 0.000 0.883 191 N CB -0.209 38.177 38.487 -0.170 0.000 1.107 191 N HN 0.605 nan 8.380 nan 0.000 0.519 192 A N -0.328 122.352 122.820 -0.232 0.000 1.930 192 A HA 0.246 4.566 4.320 0.001 0.000 0.217 192 A C 0.915 178.216 177.584 -0.471 0.000 1.175 192 A CA 1.084 52.914 52.037 -0.345 0.000 0.627 192 A CB -0.432 18.280 19.000 -0.479 0.000 0.815 192 A HN 0.490 nan 8.150 nan 0.000 0.443 193 F N -0.249 119.647 119.950 -0.091 0.000 2.772 193 F HA 0.230 4.757 4.527 0.001 0.000 0.302 193 F C 1.312 177.018 175.800 -0.156 0.000 1.136 193 F CA -0.531 57.379 58.000 -0.150 0.000 1.322 193 F CB -0.043 38.762 39.000 -0.324 0.000 0.967 193 F HN 0.059 nan 8.300 nan 0.000 0.513 194 N N 0.635 119.320 118.700 -0.024 0.000 2.223 194 N HA -0.198 4.543 4.740 0.001 0.000 0.185 194 N C 1.513 176.998 175.510 -0.042 0.000 1.016 194 N CA 1.145 54.166 53.050 -0.048 0.000 0.863 194 N CB -0.306 38.135 38.487 -0.076 0.000 0.983 194 N HN 0.362 nan 8.380 nan 0.000 0.429 195 N N -0.781 117.896 118.700 -0.039 0.000 2.494 195 N HA 0.059 4.799 4.740 0.001 0.000 0.182 195 N C -0.695 174.804 175.510 -0.017 0.000 1.076 195 N CA 0.146 53.177 53.050 -0.032 0.000 0.908 195 N CB 0.306 38.769 38.487 -0.040 0.000 0.967 195 N HN -0.006 nan 8.380 nan 0.000 0.449 196 S N 0.148 115.842 115.700 -0.010 0.000 2.525 196 S HA 0.377 4.847 4.470 0.001 0.000 0.290 196 S C -0.102 174.468 174.600 -0.050 0.000 1.152 196 S CA -0.666 57.522 58.200 -0.020 0.000 1.072 196 S CB 1.637 64.831 63.200 -0.010 0.000 1.027 196 S HN 0.095 nan 8.310 nan 0.000 0.500 197 I N 3.906 124.452 120.570 -0.041 0.000 2.406 197 I HA 0.200 4.370 4.170 0.001 0.000 0.293 197 I C 0.087 176.168 176.117 -0.060 0.000 1.101 197 I CA 0.001 61.277 61.300 -0.040 0.000 1.334 197 I CB -0.440 37.549 38.000 -0.018 0.000 1.421 197 I HN 0.518 nan 8.210 nan 0.000 0.513 198 I N 5.036 125.557 120.570 -0.081 0.000 2.525 198 I HA 0.654 4.825 4.170 0.001 0.000 0.301 198 I C -2.386 173.722 176.117 -0.014 0.000 0.992 198 I CA -2.539 58.699 61.300 -0.102 0.000 1.162 198 I CB 0.681 38.511 38.000 -0.284 0.000 1.332 198 I HN 0.212 nan 8.210 nan 0.000 0.458 199 P HA 0.133 nan 4.420 nan 0.000 0.265 199 P C 0.821 178.151 177.300 0.049 0.000 1.187 199 P CA 0.365 63.495 63.100 0.050 0.000 0.766 199 P CB 0.646 32.394 31.700 0.080 0.000 0.820 200 E N 1.468 121.696 120.200 0.047 0.000 2.085 200 E HA -0.147 4.203 4.350 0.001 0.000 0.194 200 E C 1.376 178.021 176.600 0.075 0.000 0.994 200 E CA 2.012 58.445 56.400 0.054 0.000 0.801 200 E CB -1.633 28.091 29.700 0.041 0.000 0.743 200 E HN 0.727 nan 8.360 nan 0.000 0.453 201 D N 0.945 121.385 120.400 0.067 0.000 3.134 201 D HA 0.394 5.034 4.640 0.001 0.000 0.248 201 D C 0.192 176.534 176.300 0.071 0.000 1.273 201 D CA 0.263 54.309 54.000 0.076 0.000 0.904 201 D CB -0.568 nan 40.800 nan 0.000 1.089 201 D HN 0.282 nan 8.370 nan 0.000 0.478 202 T N 0.584 115.168 114.554 0.050 0.000 2.794 202 T HA 0.324 4.675 4.350 0.001 0.000 0.296 202 T C -0.176 174.413 174.700 -0.185 0.000 0.949 202 T CA -0.362 61.681 62.100 -0.094 0.000 1.101 202 T CB 0.385 69.115 68.868 -0.230 0.000 0.905 202 T HN 0.388 nan 8.240 nan 0.000 0.516 203 F N 5.085 124.835 119.950 -0.334 0.000 2.466 203 F HA 0.430 4.958 4.527 0.001 0.000 0.363 203 F C -1.028 174.491 175.800 -0.468 0.000 1.109 203 F CA -1.673 56.171 58.000 -0.260 0.000 1.161 203 F CB -0.302 38.611 39.000 -0.144 0.000 1.117 203 F HN 0.434 nan 8.300 nan 0.000 0.539 204 F N 7.839 127.461 119.950 -0.547 0.000 2.308 204 F HA 0.389 4.917 4.527 0.001 0.000 0.370 204 F C -1.891 173.460 175.800 -0.748 0.000 1.100 204 F CA -2.021 55.639 58.000 -0.566 0.000 1.108 204 F CB 0.368 39.203 39.000 -0.274 0.000 1.293 204 F HN 0.378 nan 8.300 nan 0.000 0.478 205 P HA 0.395 nan 4.420 nan 0.000 0.282 205 P C -0.732 176.501 177.300 -0.112 0.000 1.249 205 P CA -0.327 62.516 63.100 -0.428 0.000 0.806 205 P CB 1.862 33.412 31.700 -0.251 0.000 0.984 206 S N 0.000 115.681 115.700 -0.032 0.000 2.498 206 S HA 0.000 4.471 4.470 0.001 0.000 0.327 206 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 206 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517