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 3ot1_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKRILVPVAH GSEEXETVII VDTLVRAGFQ VTXAAVGDKL QVQGSRGVWL DATA SEQUENCE TAEQTLEACS AEAFDALALP GGVGGAQAFA DSTALLALID AFSQQGKLVA DATA SEQUENCE AICATPALVF AKQQKFVGAR XTCHPNFFDH IPSERLSRQR VCYYATQHLL DATA SEQUENCE TSQGPGTALE FALAXIALLA GVELAQHVAA PXVLHPQQLT ELSGFIDAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.593 174.600 -0.012 0.000 1.055 6 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 6 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 7 K N 0.958 121.380 120.400 0.037 0.000 3.117 7 K HA -0.194 4.126 4.320 -0.000 0.000 0.269 7 K C -0.633 176.195 176.600 0.380 0.000 1.098 7 K CA 0.677 57.005 56.287 0.069 0.000 0.785 7 K CB -1.364 30.805 32.500 -0.551 0.000 1.242 7 K HN 0.447 nan 8.250 nan 0.000 0.491 8 R N 0.973 121.674 120.500 0.335 0.000 2.338 8 R HA 0.473 4.813 4.340 -0.000 0.000 0.317 8 R C 0.017 176.593 176.300 0.461 0.000 0.968 8 R CA -0.768 55.542 56.100 0.349 0.000 0.849 8 R CB 1.031 31.450 30.300 0.198 0.000 1.128 8 R HN 0.047 nan 8.270 nan 0.000 0.448 9 I N 4.044 124.856 120.570 0.403 0.000 2.465 9 I HA 0.283 4.452 4.170 -0.000 0.000 0.291 9 I C -0.696 175.466 176.117 0.076 0.000 1.014 9 I CA -1.096 60.324 61.300 0.201 0.000 1.093 9 I CB 1.611 39.620 38.000 0.016 0.000 1.267 9 I HN 0.430 nan 8.210 nan 0.000 0.431 10 L N 7.532 128.601 121.223 -0.257 0.000 2.272 10 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 10 L C -0.630 176.047 176.870 -0.322 0.000 1.032 10 L CA -0.237 54.265 54.840 -0.564 0.000 0.810 10 L CB 1.418 42.834 42.059 -1.072 0.000 1.205 10 L HN 0.322 nan 8.230 nan 0.000 0.422 11 V N 7.433 127.232 119.914 -0.191 0.000 2.305 11 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 11 V C -2.183 173.867 176.094 -0.073 0.000 1.020 11 V CA -1.400 60.836 62.300 -0.106 0.000 0.811 11 V CB 1.061 32.866 31.823 -0.030 0.000 1.031 11 V HN 0.714 nan 8.190 nan 0.000 0.439 12 P HA 0.322 nan 4.420 nan 0.000 0.271 12 P C -0.642 176.766 177.300 0.180 0.000 1.218 12 P CA 0.027 63.084 63.100 -0.071 0.000 0.780 12 P CB 1.105 32.578 31.700 -0.378 0.000 0.901 13 V N -0.857 119.197 119.914 0.234 0.000 2.962 13 V HA 0.980 5.100 4.120 -0.000 0.000 0.313 13 V C -0.858 175.389 176.094 0.256 0.000 1.099 13 V CA -1.232 61.222 62.300 0.257 0.000 0.971 13 V CB 1.719 33.621 31.823 0.132 0.000 1.028 13 V HN 0.675 nan 8.190 nan 0.000 0.430 14 A N 1.384 124.278 122.820 0.123 0.000 2.566 14 A HA 0.678 4.997 4.320 -0.000 0.000 0.292 14 A C -0.580 177.020 177.584 0.025 0.000 1.112 14 A CA -0.811 51.268 52.037 0.070 0.000 0.707 14 A CB 1.173 20.160 19.000 -0.023 0.000 1.302 14 A HN 1.382 nan 8.150 nan 0.000 0.409 15 H N -0.118 118.912 119.070 -0.068 0.000 3.157 15 H HA 0.277 4.833 4.556 -0.000 0.000 0.299 15 H C 1.438 176.667 175.328 -0.164 0.000 0.961 15 H CA 1.526 57.506 56.048 -0.114 0.000 1.428 15 H CB 0.253 29.969 29.762 -0.076 0.000 1.459 15 H HN 1.683 nan 8.280 nan 0.000 0.566 16 G N 3.454 112.169 108.800 -0.142 0.000 2.175 16 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 16 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 16 G C 0.231 174.981 174.900 -0.250 0.000 0.982 16 G CA 0.166 45.102 45.100 -0.273 0.000 0.641 16 G HN 0.665 nan 8.290 nan 0.000 0.527 17 S N 0.895 116.460 115.700 -0.224 0.000 2.568 17 S HA 0.334 4.804 4.470 -0.000 0.000 0.282 17 S C 0.466 174.969 174.600 -0.162 0.000 1.338 17 S CA -0.167 57.895 58.200 -0.230 0.000 1.045 17 S CB 1.282 64.387 63.200 -0.160 0.000 0.873 17 S HN 0.344 nan 8.310 nan 0.000 0.516 18 E N 3.545 123.652 120.200 -0.155 0.000 2.220 18 E HA 0.001 4.351 4.350 -0.000 0.000 0.272 18 E C 0.661 177.217 176.600 -0.073 0.000 1.099 18 E CA -0.194 56.138 56.400 -0.115 0.000 0.907 18 E CB 0.196 29.827 29.700 -0.115 0.000 1.022 18 E HN 0.640 nan 8.360 nan 0.000 0.428 22 T N 1.555 116.121 114.554 0.019 0.000 2.652 22 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 22 T C 1.943 176.667 174.700 0.040 0.000 1.039 22 T CA 1.837 63.959 62.100 0.038 0.000 1.153 22 T CB -0.139 68.748 68.868 0.030 0.000 0.863 22 T HN -0.055 nan 8.240 nan 0.000 0.428 23 V N 1.022 120.954 119.914 0.031 0.000 2.453 23 V HA -0.049 4.071 4.120 -0.000 0.000 0.247 23 V C 2.361 178.475 176.094 0.033 0.000 1.048 23 V CA 1.077 63.397 62.300 0.033 0.000 1.049 23 V CB -0.618 31.222 31.823 0.029 0.000 0.672 23 V HN 0.466 nan 8.190 nan 0.000 0.457 24 I N -0.167 120.423 120.570 0.033 0.000 2.163 24 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 24 I C 2.282 178.422 176.117 0.038 0.000 1.085 24 I CA 1.883 63.205 61.300 0.036 0.000 1.347 24 I CB -0.315 37.710 38.000 0.041 0.000 1.044 24 I HN 0.233 nan 8.210 nan 0.000 0.408 25 I N -0.163 120.439 120.570 0.054 0.000 2.142 25 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 25 I C 2.517 178.635 176.117 0.002 0.000 1.078 25 I CA 1.340 62.661 61.300 0.035 0.000 1.343 25 I CB -0.412 37.636 38.000 0.080 0.000 1.046 25 I HN 0.002 nan 8.210 nan 0.000 0.405 26 V N 0.698 120.624 119.914 0.020 0.000 2.261 26 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 26 V C 2.339 178.451 176.094 0.030 0.000 1.047 26 V CA 2.289 64.603 62.300 0.024 0.000 1.015 26 V CB -0.668 31.177 31.823 0.038 0.000 0.642 26 V HN 0.520 nan 8.190 nan 0.000 0.446 27 D N 0.063 120.482 120.400 0.031 0.000 2.104 27 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 27 D C 2.149 178.470 176.300 0.034 0.000 0.994 27 D CA 2.182 56.204 54.000 0.035 0.000 0.830 27 D CB -0.173 40.646 40.800 0.032 0.000 0.959 27 D HN 0.437 nan 8.370 nan 0.000 0.452 28 T N 0.907 115.472 114.554 0.019 0.000 2.746 28 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 28 T C 2.174 176.884 174.700 0.015 0.000 1.039 28 T CA 0.865 62.972 62.100 0.011 0.000 1.142 28 T CB -0.238 68.624 68.868 -0.012 0.000 0.866 28 T HN 0.171 nan 8.240 nan 0.000 0.444 29 L N 0.628 121.843 121.223 -0.014 0.000 2.093 29 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 29 L C 2.633 179.601 176.870 0.162 0.000 1.085 29 L CA 0.667 55.502 54.840 -0.009 0.000 0.755 29 L CB -0.609 41.365 42.059 -0.142 0.000 0.904 29 L HN 0.136 nan 8.230 nan 0.000 0.435 30 V N -0.116 119.867 119.914 0.115 0.000 2.407 30 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 30 V C 2.563 178.723 176.094 0.111 0.000 1.055 30 V CA 1.630 64.005 62.300 0.124 0.000 1.049 30 V CB -0.622 31.251 31.823 0.085 0.000 0.662 30 V HN 0.411 nan 8.190 nan 0.000 0.455 31 R N 0.341 120.896 120.500 0.092 0.000 2.159 31 R HA -0.081 4.258 4.340 -0.000 0.000 0.237 31 R C 2.039 178.398 176.300 0.098 0.000 1.131 31 R CA 1.370 57.517 56.100 0.079 0.000 0.982 31 R CB -0.422 29.915 30.300 0.062 0.000 0.868 31 R HN 0.518 nan 8.270 nan 0.000 0.453 32 A N -0.107 122.809 122.820 0.160 0.000 2.278 32 A HA 0.259 4.579 4.320 -0.000 0.000 0.212 32 A C 1.298 178.965 177.584 0.139 0.000 1.213 32 A CA 0.615 52.778 52.037 0.210 0.000 0.840 32 A CB -0.058 19.164 19.000 0.370 0.000 0.866 32 A HN 0.428 nan 8.150 nan 0.000 0.489 33 G N -1.763 107.091 108.800 0.090 0.000 2.143 33 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 33 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 33 G C -0.001 174.829 174.900 -0.117 0.000 0.981 33 G CA 0.152 45.228 45.100 -0.039 0.000 0.665 33 G HN 0.341 nan 8.290 nan 0.000 0.528 34 F N 0.682 120.643 119.950 0.017 0.000 2.382 34 F HA 0.530 5.057 4.527 -0.000 0.000 0.331 34 F C 0.917 176.741 175.800 0.040 0.000 1.121 34 F CA -0.396 57.621 58.000 0.029 0.000 1.183 34 F CB 0.847 39.865 39.000 0.030 0.000 1.207 34 F HN -0.049 nan 8.300 nan 0.000 0.555 35 Q N 2.422 122.362 119.800 0.233 0.000 2.360 35 Q HA 0.381 4.721 4.340 -0.000 0.000 0.254 35 Q C -0.827 175.310 176.000 0.228 0.000 0.975 35 Q CA -0.389 55.520 55.803 0.176 0.000 0.912 35 Q CB 1.162 29.971 28.738 0.118 0.000 1.212 35 Q HN 0.309 nan 8.270 nan 0.000 0.452 36 V N 2.896 122.920 119.914 0.183 0.000 2.417 36 V HA 0.504 4.623 4.120 -0.000 0.000 0.291 36 V C 0.319 176.503 176.094 0.151 0.000 1.024 36 V CA -0.437 61.959 62.300 0.160 0.000 0.861 36 V CB 1.751 33.637 31.823 0.105 0.000 0.985 36 V HN 0.699 nan 8.190 nan 0.000 0.436 40 A N 1.685 124.551 122.820 0.077 0.000 2.328 40 A HA 0.637 4.957 4.320 -0.000 0.000 0.284 40 A C 0.236 177.879 177.584 0.099 0.000 1.160 40 A CA -0.321 51.775 52.037 0.098 0.000 0.818 40 A CB 0.336 19.395 19.000 0.097 0.000 1.087 40 A HN 1.649 nan 8.150 nan 0.000 0.504 41 V N 2.927 122.921 119.914 0.134 0.000 2.572 41 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 41 V C 1.189 177.348 176.094 0.109 0.000 1.039 41 V CA 1.509 63.888 62.300 0.132 0.000 1.055 41 V CB -0.197 31.747 31.823 0.201 0.000 0.969 41 V HN 1.949 nan 8.190 nan 0.000 0.482 42 G N 4.868 113.721 108.800 0.088 0.000 2.472 42 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.205 42 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.205 42 G C -0.162 174.777 174.900 0.064 0.000 1.270 42 G CA 0.000 45.146 45.100 0.076 0.000 0.974 42 G HN 0.584 nan 8.290 nan 0.000 0.542 43 D N 1.356 121.791 120.400 0.058 0.000 2.328 43 D HA 0.269 4.908 4.640 -0.000 0.000 0.221 43 D C 0.767 177.093 176.300 0.045 0.000 1.072 43 D CA 0.977 55.005 54.000 0.047 0.000 0.850 43 D CB 0.309 41.133 40.800 0.039 0.000 0.922 43 D HN 0.495 nan 8.370 nan 0.000 0.516 44 K N -0.304 120.129 120.400 0.055 0.000 2.557 44 K HA 0.234 4.554 4.320 -0.000 0.000 0.261 44 K C -0.115 176.525 176.600 0.068 0.000 0.932 44 K CA -0.656 55.663 56.287 0.053 0.000 0.829 44 K CB 2.065 34.596 32.500 0.052 0.000 1.358 44 K HN -0.281 nan 8.250 nan 0.000 0.430 45 L N 1.293 122.551 121.223 0.058 0.000 2.313 45 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 45 L C 0.775 177.701 176.870 0.093 0.000 1.119 45 L CA 1.209 56.090 54.840 0.068 0.000 0.809 45 L CB -0.413 41.677 42.059 0.052 0.000 0.933 45 L HN 0.564 nan 8.230 nan 0.000 0.449 46 Q N 0.654 120.517 119.800 0.106 0.000 2.241 46 Q HA 0.592 4.931 4.340 -0.000 0.000 0.254 46 Q C -0.759 175.420 176.000 0.297 0.000 0.917 46 Q CA -0.679 55.241 55.803 0.195 0.000 0.919 46 Q CB 2.136 30.957 28.738 0.138 0.000 1.237 46 Q HN -0.006 nan 8.270 nan 0.000 0.434 47 V N -0.487 119.616 119.914 0.314 0.000 2.876 47 V HA 0.478 4.598 4.120 -0.000 0.000 0.312 47 V C -0.942 175.140 176.094 -0.020 0.000 1.085 47 V CA -1.052 61.355 62.300 0.178 0.000 0.945 47 V CB 1.798 33.685 31.823 0.107 0.000 1.017 47 V HN 0.993 nan 8.190 nan 0.000 0.428 48 Q N 1.997 121.544 119.800 -0.422 0.000 2.296 48 Q HA 0.602 4.941 4.340 -0.000 0.000 0.257 48 Q C 0.517 176.335 176.000 -0.305 0.000 0.942 48 Q CA 0.062 55.365 55.803 -0.834 0.000 0.939 48 Q CB 1.303 29.272 28.738 -1.281 0.000 1.198 48 Q HN 1.256 nan 8.270 nan 0.000 0.429 49 G N 1.197 109.828 108.800 -0.282 0.000 2.667 49 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.250 49 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.250 49 G C 0.943 175.744 174.900 -0.165 0.000 1.212 49 G CA 0.115 45.114 45.100 -0.167 0.000 0.874 49 G HN 0.848 nan 8.290 nan 0.000 0.561 50 S N -0.373 115.239 115.700 -0.147 0.000 2.400 50 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 50 S C 1.819 176.343 174.600 -0.126 0.000 1.025 50 S CA 1.131 59.243 58.200 -0.148 0.000 0.993 50 S CB -0.065 63.045 63.200 -0.150 0.000 0.808 50 S HN 0.411 nan 8.310 nan 0.000 0.478 51 R N 0.564 120.994 120.500 -0.117 0.000 2.586 51 R HA 0.451 4.790 4.340 -0.000 0.000 0.336 51 R C 1.323 177.558 176.300 -0.108 0.000 1.060 51 R CA 0.404 56.447 56.100 -0.095 0.000 1.079 51 R CB 0.287 30.544 30.300 -0.072 0.000 1.317 51 R HN 0.544 nan 8.270 nan 0.000 0.568 52 G N -0.833 107.868 108.800 -0.166 0.000 2.194 52 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 52 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 52 G C 0.015 174.734 174.900 -0.302 0.000 0.987 52 G CA 0.003 44.967 45.100 -0.227 0.000 0.635 52 G HN 0.149 nan 8.290 nan 0.000 0.520 53 V N 1.132 120.924 119.914 -0.204 0.000 2.508 53 V HA 0.404 4.524 4.120 -0.000 0.000 0.281 53 V C 0.679 176.664 176.094 -0.181 0.000 1.041 53 V CA -0.271 61.959 62.300 -0.116 0.000 1.016 53 V CB 0.367 32.167 31.823 -0.038 0.000 0.984 53 V HN 0.279 nan 8.190 nan 0.000 0.478 54 W N 5.516 126.819 121.300 0.004 0.000 2.303 54 W HA 0.462 5.122 4.660 -0.000 0.000 0.318 54 W C -0.054 176.471 176.519 0.009 0.000 1.362 54 W CA -0.302 57.045 57.345 0.003 0.000 1.234 54 W CB 0.377 29.835 29.460 -0.003 0.000 1.248 54 W HN 0.370 nan 8.180 nan 0.000 0.546 55 L N 4.184 125.538 121.223 0.218 0.000 2.280 55 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 55 L C 0.150 177.126 176.870 0.176 0.000 1.023 55 L CA -0.489 54.440 54.840 0.149 0.000 0.819 55 L CB 1.039 43.149 42.059 0.085 0.000 1.212 55 L HN 0.259 nan 8.230 nan 0.000 0.420 56 T N 3.105 117.742 114.554 0.139 0.000 2.781 56 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 56 T C 0.350 175.102 174.700 0.088 0.000 1.001 56 T CA -0.398 61.768 62.100 0.111 0.000 0.950 56 T CB 1.129 70.047 68.868 0.084 0.000 0.955 56 T HN 0.648 nan 8.240 nan 0.000 0.471 57 A N 2.703 125.576 122.820 0.088 0.000 2.287 57 A HA 0.474 4.794 4.320 -0.000 0.000 0.273 57 A C 1.185 178.810 177.584 0.069 0.000 1.091 57 A CA -0.644 51.440 52.037 0.078 0.000 0.817 57 A CB 0.427 19.476 19.000 0.081 0.000 1.069 57 A HN 0.933 nan 8.150 nan 0.000 0.492 58 E N -0.647 119.595 120.200 0.071 0.000 2.476 58 E HA 0.113 4.463 4.350 -0.000 0.000 0.199 58 E C 0.255 176.896 176.600 0.070 0.000 1.021 58 E CA 0.350 56.791 56.400 0.067 0.000 0.907 58 E CB 0.019 29.763 29.700 0.073 0.000 0.974 58 E HN 0.734 nan 8.360 nan 0.000 0.489 59 Q N -0.465 119.381 119.800 0.075 0.000 2.738 59 Q HA 0.331 4.670 4.340 -0.000 0.000 0.301 59 Q C -1.225 174.818 176.000 0.072 0.000 0.901 59 Q CA -0.968 54.880 55.803 0.075 0.000 0.756 59 Q CB 1.028 29.821 28.738 0.092 0.000 1.463 59 Q HN -0.140 nan 8.270 nan 0.000 0.432 60 T N 1.440 116.034 114.554 0.068 0.000 2.909 60 T HA 0.185 4.535 4.350 -0.000 0.000 0.289 60 T C 0.961 175.700 174.700 0.065 0.000 1.005 60 T CA -0.444 61.694 62.100 0.064 0.000 1.084 60 T CB 0.739 69.641 68.868 0.057 0.000 0.975 60 T HN 0.520 nan 8.240 nan 0.000 0.509 61 L N 2.584 123.842 121.223 0.058 0.000 2.127 61 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 61 L C 2.482 179.385 176.870 0.056 0.000 1.089 61 L CA 1.798 56.665 54.840 0.045 0.000 0.757 61 L CB -0.625 41.453 42.059 0.030 0.000 0.899 61 L HN 0.856 nan 8.230 nan 0.000 0.434 62 E N -0.376 119.858 120.200 0.056 0.000 2.097 62 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 62 E C 1.825 178.463 176.600 0.063 0.000 1.000 62 E CA 1.357 57.790 56.400 0.054 0.000 0.804 62 E CB -0.202 29.527 29.700 0.048 0.000 0.740 62 E HN 0.558 nan 8.360 nan 0.000 0.454 63 A N 0.070 122.932 122.820 0.070 0.000 2.235 63 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 63 A C 0.576 178.228 177.584 0.115 0.000 1.172 63 A CA 0.115 52.200 52.037 0.079 0.000 0.786 63 A CB -0.414 18.631 19.000 0.075 0.000 0.804 63 A HN 0.306 nan 8.150 nan 0.000 0.479 64 C N -0.449 118.931 119.300 0.134 0.000 2.350 64 C HA 0.667 5.126 4.460 -0.000 0.000 0.348 64 C C 0.750 175.857 174.990 0.196 0.000 1.260 64 C CA -0.448 58.701 59.018 0.219 0.000 1.966 64 C CB 0.627 28.477 27.740 0.183 0.000 2.380 64 C HN 0.390 nan 8.230 nan 0.000 0.535 65 S N 0.642 116.488 115.700 0.244 0.000 2.521 65 S HA 0.575 5.045 4.470 -0.000 0.000 0.295 65 S C 0.693 175.377 174.600 0.140 0.000 1.098 65 S CA 0.017 58.294 58.200 0.129 0.000 0.999 65 S CB 1.436 64.665 63.200 0.050 0.000 1.034 65 S HN 0.902 nan 8.310 nan 0.000 0.483 66 A N 3.258 126.039 122.820 -0.065 0.000 1.972 66 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 66 A C 1.584 178.991 177.584 -0.295 0.000 1.169 66 A CA 2.046 53.810 52.037 -0.455 0.000 0.635 66 A CB -0.718 17.797 19.000 -0.807 0.000 0.810 66 A HN 0.932 nan 8.150 nan 0.000 0.446 67 E N 0.358 120.459 120.200 -0.165 0.000 2.265 67 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 67 E C 1.501 178.009 176.600 -0.153 0.000 0.996 67 E CA 1.094 57.411 56.400 -0.137 0.000 0.832 67 E CB -0.545 29.096 29.700 -0.099 0.000 0.756 67 E HN 0.490 nan 8.360 nan 0.000 0.491 68 A N -0.175 122.511 122.820 -0.223 0.000 2.238 68 A HA 0.261 4.581 4.320 -0.000 0.000 0.208 68 A C -0.169 176.955 177.584 -0.766 0.000 1.177 68 A CA 0.104 51.839 52.037 -0.503 0.000 0.804 68 A CB -0.266 18.328 19.000 -0.677 0.000 0.823 68 A HN 0.182 nan 8.150 nan 0.000 0.482 69 F N -1.993 117.970 119.950 0.021 0.000 2.613 69 F HA 0.392 4.919 4.527 -0.000 0.000 0.314 69 F C 0.395 176.285 175.800 0.150 0.000 1.075 69 F CA -1.086 57.002 58.000 0.147 0.000 0.945 69 F CB 1.408 40.624 39.000 0.359 0.000 1.310 69 F HN -0.042 nan 8.300 nan 0.000 0.467 70 D N 0.631 121.274 120.400 0.406 0.000 2.355 70 D HA 0.369 5.009 4.640 -0.000 0.000 0.206 70 D C 0.133 176.647 176.300 0.356 0.000 1.010 70 D CA 0.690 54.870 54.000 0.300 0.000 0.875 70 D CB 0.907 41.850 40.800 0.238 0.000 0.966 70 D HN 0.446 nan 8.370 nan 0.000 0.512 71 A N 0.372 123.443 122.820 0.418 0.000 2.608 71 A HA 0.543 4.863 4.320 -0.000 0.000 0.292 71 A C -2.105 175.405 177.584 -0.122 0.000 1.066 71 A CA -0.630 51.522 52.037 0.192 0.000 0.676 71 A CB 1.458 20.484 19.000 0.043 0.000 1.277 71 A HN 0.039 nan 8.150 nan 0.000 0.413 72 L N 1.137 122.062 121.223 -0.498 0.000 2.333 72 L HA 0.870 5.210 4.340 -0.000 0.000 0.280 72 L C -0.085 176.590 176.870 -0.324 0.000 1.004 72 L CA -0.083 54.307 54.840 -0.750 0.000 0.820 72 L CB 1.487 42.756 42.059 -1.316 0.000 1.247 72 L HN 1.323 nan 8.230 nan 0.000 0.416 73 A N 6.420 129.101 122.820 -0.231 0.000 2.311 73 A HA 0.727 5.047 4.320 -0.000 0.000 0.306 73 A C -1.353 176.222 177.584 -0.016 0.000 1.189 73 A CA -0.458 51.540 52.037 -0.065 0.000 0.791 73 A CB 0.645 19.606 19.000 -0.066 0.000 1.172 73 A HN 0.677 nan 8.150 nan 0.000 0.481 74 L N 5.077 126.344 121.223 0.072 0.000 2.276 74 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 74 L C -2.071 174.896 176.870 0.163 0.000 1.024 74 L CA -1.966 52.928 54.840 0.091 0.000 0.826 74 L CB 1.842 43.932 42.059 0.051 0.000 1.211 74 L HN 0.520 nan 8.230 nan 0.000 0.422 75 P HA 0.156 nan 4.420 nan 0.000 0.274 75 P C -0.045 177.250 177.300 -0.008 0.000 1.256 75 P CA -0.137 63.008 63.100 0.076 0.000 0.795 75 P CB 1.363 33.103 31.700 0.066 0.000 1.038 76 G N -1.416 107.309 108.800 -0.125 0.000 2.882 76 G HA2 0.585 4.545 3.960 -0.000 0.000 0.164 76 G HA3 0.585 4.545 3.960 -0.000 0.000 0.164 76 G C 0.048 174.796 174.900 -0.255 0.000 1.429 76 G CA -0.406 44.566 45.100 -0.213 0.000 1.059 76 G HN 0.853 nan 8.290 nan 0.000 0.581 77 G N -2.681 105.968 108.800 -0.251 0.000 2.879 77 G HA2 0.079 4.038 3.960 -0.000 0.000 0.686 77 G HA3 0.079 4.038 3.960 -0.000 0.000 0.686 77 G C 0.525 175.235 174.900 -0.316 0.000 1.115 77 G CA -0.125 44.820 45.100 -0.258 0.000 0.770 77 G HN 1.145 nan 8.290 nan 0.000 0.601 78 V N 2.692 122.441 119.914 -0.276 0.000 2.270 78 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 78 V C 3.162 179.087 176.094 -0.281 0.000 1.043 78 V CA 3.200 65.329 62.300 -0.285 0.000 1.014 78 V CB -1.111 30.613 31.823 -0.165 0.000 0.645 78 V HN 1.469 nan 8.190 nan 0.000 0.447 79 G N -0.018 108.624 108.800 -0.264 0.000 2.418 79 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 79 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 79 G C 1.616 176.314 174.900 -0.336 0.000 1.158 79 G CA 0.988 45.917 45.100 -0.285 0.000 0.771 79 G HN 0.587 nan 8.290 nan 0.000 0.545 80 G N 1.075 109.635 108.800 -0.399 0.000 2.404 80 G HA2 0.060 4.020 3.960 -0.000 0.000 0.215 80 G HA3 0.060 4.020 3.960 -0.000 0.000 0.215 80 G C 2.066 176.482 174.900 -0.805 0.000 1.174 80 G CA 1.498 46.249 45.100 -0.580 0.000 0.780 80 G HN 0.626 nan 8.290 nan 0.000 0.537 81 A N 0.074 122.532 122.820 -0.604 0.000 1.933 81 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 81 A C 2.320 179.746 177.584 -0.263 0.000 1.175 81 A CA 2.311 54.077 52.037 -0.450 0.000 0.628 81 A CB -0.423 18.345 19.000 -0.387 0.000 0.814 81 A HN 0.400 nan 8.150 nan 0.000 0.444 82 Q N -0.119 119.532 119.800 -0.247 0.000 2.119 82 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 82 Q C 2.050 178.000 176.000 -0.083 0.000 0.972 82 Q CA 1.988 57.708 55.803 -0.138 0.000 0.847 82 Q CB -0.686 27.973 28.738 -0.132 0.000 0.903 82 Q HN 0.550 nan 8.270 nan 0.000 0.433 83 A N -0.346 122.394 122.820 -0.133 0.000 1.933 83 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 83 A C 1.790 179.448 177.584 0.123 0.000 1.175 83 A CA 1.427 53.442 52.037 -0.036 0.000 0.628 83 A CB -0.852 18.102 19.000 -0.076 0.000 0.814 83 A HN 0.433 nan 8.150 nan 0.000 0.444 84 F N 0.163 120.087 119.950 -0.044 0.000 2.102 84 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 84 F C 2.861 178.655 175.800 -0.010 0.000 1.105 84 F CA 0.387 58.370 58.000 -0.027 0.000 1.239 84 F CB -1.335 37.635 39.000 -0.051 0.000 0.991 84 F HN 0.289 nan 8.300 nan 0.000 0.474 85 A N -0.372 122.549 122.820 0.168 0.000 2.019 85 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 85 A C 1.651 179.282 177.584 0.079 0.000 1.164 85 A CA 1.871 53.968 52.037 0.099 0.000 0.644 85 A CB -0.648 18.381 19.000 0.048 0.000 0.805 85 A HN 0.257 nan 8.150 nan 0.000 0.449 86 D N -0.635 119.808 120.400 0.072 0.000 2.339 86 D HA 0.095 4.734 4.640 -0.000 0.000 0.217 86 D C 0.280 176.620 176.300 0.066 0.000 1.050 86 D CA 0.452 54.486 54.000 0.056 0.000 0.856 86 D CB 0.175 40.998 40.800 0.038 0.000 0.922 86 D HN 0.262 nan 8.370 nan 0.000 0.518 87 S N 0.056 115.808 115.700 0.087 0.000 2.420 87 S HA 0.169 4.639 4.470 -0.000 0.000 0.313 87 S C 1.363 176.000 174.600 0.062 0.000 1.079 87 S CA -0.514 57.734 58.200 0.080 0.000 1.104 87 S CB 0.891 64.154 63.200 0.106 0.000 0.969 87 S HN -0.060 nan 8.310 nan 0.000 0.471 88 T N 4.879 119.463 114.554 0.050 0.000 2.665 88 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 88 T C 2.105 176.829 174.700 0.040 0.000 1.035 88 T CA 1.902 64.027 62.100 0.042 0.000 1.151 88 T CB -0.532 68.358 68.868 0.036 0.000 0.862 88 T HN 0.798 nan 8.240 nan 0.000 0.438 89 A N 1.486 124.330 122.820 0.040 0.000 1.930 89 A HA 0.036 4.355 4.320 -0.000 0.000 0.217 89 A C 2.291 179.892 177.584 0.028 0.000 1.175 89 A CA 0.958 53.018 52.037 0.037 0.000 0.627 89 A CB -0.734 18.289 19.000 0.040 0.000 0.815 89 A HN 0.410 nan 8.150 nan 0.000 0.443 90 L N -0.014 121.216 121.223 0.012 0.000 2.017 90 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 90 L C 2.334 179.206 176.870 0.004 0.000 1.073 90 L CA 1.908 56.724 54.840 -0.039 0.000 0.745 90 L CB -1.021 40.983 42.059 -0.092 0.000 0.894 90 L HN 0.453 nan 8.230 nan 0.000 0.432 91 L N 0.007 121.252 121.223 0.037 0.000 2.083 91 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 91 L C 2.844 179.741 176.870 0.044 0.000 1.083 91 L CA 1.208 56.081 54.840 0.054 0.000 0.752 91 L CB -0.850 41.243 42.059 0.056 0.000 0.899 91 L HN 0.314 nan 8.230 nan 0.000 0.433 92 A N 0.095 122.940 122.820 0.042 0.000 1.933 92 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 92 A C 2.269 179.895 177.584 0.071 0.000 1.175 92 A CA 1.366 53.429 52.037 0.043 0.000 0.628 92 A CB -0.625 18.398 19.000 0.038 0.000 0.814 92 A HN 0.357 nan 8.150 nan 0.000 0.444 93 L N -0.616 120.665 121.223 0.096 0.000 2.093 93 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 93 L C 2.428 179.454 176.870 0.261 0.000 1.085 93 L CA 1.063 56.022 54.840 0.198 0.000 0.755 93 L CB -0.449 41.719 42.059 0.183 0.000 0.904 93 L HN 0.388 nan 8.230 nan 0.000 0.435 94 I N -0.159 120.495 120.570 0.140 0.000 2.163 94 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 94 I C 2.106 178.271 176.117 0.079 0.000 1.085 94 I CA 1.317 62.696 61.300 0.131 0.000 1.347 94 I CB -0.443 37.622 38.000 0.108 0.000 1.044 94 I HN 0.287 nan 8.210 nan 0.000 0.408 95 D N 1.096 121.510 120.400 0.023 0.000 2.104 95 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 95 D C 2.256 178.578 176.300 0.036 0.000 0.994 95 D CA 1.684 55.673 54.000 -0.018 0.000 0.830 95 D CB -0.289 40.499 40.800 -0.020 0.000 0.959 95 D HN 0.381 nan 8.370 nan 0.000 0.452 96 A N 0.188 123.054 122.820 0.076 0.000 1.877 96 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 96 A C 2.162 179.767 177.584 0.037 0.000 1.186 96 A CA 0.976 53.032 52.037 0.033 0.000 0.620 96 A CB -1.036 17.964 19.000 0.001 0.000 0.822 96 A HN 0.141 nan 8.150 nan 0.000 0.443 97 F N 1.274 121.249 119.950 0.042 0.000 2.102 97 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 97 F C 3.070 178.912 175.800 0.071 0.000 1.105 97 F CA 1.978 60.018 58.000 0.065 0.000 1.239 97 F CB -0.263 38.788 39.000 0.085 0.000 0.991 97 F HN 0.363 nan 8.300 nan 0.000 0.474 98 S N -0.462 115.400 115.700 0.269 0.000 2.382 98 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 98 S C 1.653 176.327 174.600 0.124 0.000 1.027 98 S CA 1.142 59.467 58.200 0.208 0.000 0.991 98 S CB -0.696 62.553 63.200 0.080 0.000 0.823 98 S HN 0.515 nan 8.310 nan 0.000 0.469 99 Q N 0.473 120.311 119.800 0.064 0.000 2.444 99 Q HA 0.164 4.504 4.340 -0.000 0.000 0.206 99 Q C 1.555 177.568 176.000 0.021 0.000 0.948 99 Q CA 0.443 56.266 55.803 0.033 0.000 0.946 99 Q CB -0.044 28.698 28.738 0.006 0.000 1.027 99 Q HN 0.703 nan 8.270 nan 0.000 0.513 100 Q N -0.935 118.875 119.800 0.016 0.000 2.247 100 Q HA 0.143 4.482 4.340 -0.000 0.000 0.204 100 Q C 0.593 176.580 176.000 -0.022 0.000 0.872 100 Q CA 0.295 56.089 55.803 -0.016 0.000 0.951 100 Q CB 0.986 29.685 28.738 -0.064 0.000 1.099 100 Q HN 0.466 nan 8.270 nan 0.000 0.501 101 G N 1.816 110.610 108.800 -0.010 0.000 2.153 101 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 101 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 101 G C -0.137 174.556 174.900 -0.344 0.000 0.994 101 G CA 0.189 45.183 45.100 -0.176 0.000 0.698 101 G HN 0.198 nan 8.290 nan 0.000 0.521 102 K N -0.530 119.846 120.400 -0.039 0.000 2.118 102 K HA 0.596 4.916 4.320 -0.000 0.000 0.267 102 K C 0.455 177.154 176.600 0.164 0.000 0.991 102 K CA -1.106 55.228 56.287 0.078 0.000 0.916 102 K CB 1.552 34.215 32.500 0.272 0.000 1.041 102 K HN 0.126 nan 8.250 nan 0.000 0.455 103 L N 2.883 124.199 121.223 0.155 0.000 2.559 103 L HA 0.005 4.345 4.340 -0.000 0.000 0.274 103 L C -0.962 175.985 176.870 0.130 0.000 1.205 103 L CA 0.524 55.472 54.840 0.179 0.000 0.907 103 L CB 0.422 42.550 42.059 0.115 0.000 1.153 103 L HN 0.271 nan 8.230 nan 0.000 0.490 104 V N 5.630 125.619 119.914 0.124 0.000 2.495 104 V HA 0.827 4.947 4.120 -0.000 0.000 0.298 104 V C 0.127 176.249 176.094 0.047 0.000 1.031 104 V CA -0.242 62.087 62.300 0.048 0.000 0.871 104 V CB 1.177 33.086 31.823 0.143 0.000 0.988 104 V HN 1.016 nan 8.190 nan 0.000 0.432 105 A N 3.902 126.775 122.820 0.087 0.000 2.371 105 A HA 1.016 5.335 4.320 -0.000 0.000 0.311 105 A C -0.386 177.421 177.584 0.372 0.000 1.068 105 A CA -0.212 51.962 52.037 0.228 0.000 0.744 105 A CB 1.767 20.783 19.000 0.026 0.000 1.239 105 A HN 1.511 nan 8.150 nan 0.000 0.435 106 A N 1.646 124.706 122.820 0.400 0.000 2.549 106 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 106 A C -1.179 176.274 177.584 -0.219 0.000 1.061 106 A CA -0.317 51.789 52.037 0.114 0.000 0.690 106 A CB 1.018 20.006 19.000 -0.020 0.000 1.287 106 A HN 1.491 nan 8.150 nan 0.000 0.402 107 I N 0.653 121.000 120.570 -0.373 0.000 2.934 107 I HA 0.588 4.757 4.170 -0.000 0.000 0.306 107 I C 0.744 176.686 176.117 -0.292 0.000 1.110 107 I CA 0.180 61.172 61.300 -0.512 0.000 1.019 107 I CB 1.763 39.261 38.000 -0.837 0.000 1.227 107 I HN 1.661 nan 8.210 nan 0.000 0.434 108 C N 3.461 122.633 119.300 -0.213 0.000 0.168 108 C HA -0.320 4.140 4.460 -0.000 0.000 0.017 108 C C 2.275 177.170 174.990 -0.157 0.000 0.171 108 C CA 1.112 60.069 59.018 -0.102 0.000 0.499 108 C CB -1.698 25.970 27.740 -0.119 0.000 3.212 108 C HN 1.166 nan 8.230 nan 0.000 1.118 109 A N -0.466 122.178 122.820 -0.293 0.000 2.067 109 A HA 0.039 4.358 4.320 -0.000 0.000 0.219 109 A C 1.982 179.268 177.584 -0.496 0.000 1.158 109 A CA 2.896 54.590 52.037 -0.570 0.000 0.661 109 A CB -0.929 17.616 19.000 -0.758 0.000 0.801 109 A HN 1.083 nan 8.150 nan 0.000 0.452 110 T N 0.848 115.176 114.554 -0.377 0.000 2.746 110 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 110 T C -0.265 174.097 174.700 -0.563 0.000 1.039 110 T CA 1.829 63.696 62.100 -0.388 0.000 1.142 110 T CB -1.012 67.698 68.868 -0.264 0.000 0.866 110 T HN 0.398 nan 8.240 nan 0.000 0.444 111 P HA 0.032 nan 4.420 nan 0.000 0.218 111 P C 1.333 178.536 177.300 -0.163 0.000 1.149 111 P CA 1.037 63.852 63.100 -0.475 0.000 0.817 111 P CB -0.118 31.514 31.700 -0.114 0.000 0.785 112 A N -0.599 122.120 122.820 -0.168 0.000 1.843 112 A HA -0.066 4.254 4.320 -0.000 0.000 0.213 112 A C 2.089 179.627 177.584 -0.076 0.000 1.202 112 A CA 1.199 53.188 52.037 -0.080 0.000 0.607 112 A CB -1.452 17.411 19.000 -0.228 0.000 0.847 112 A HN 0.088 nan 8.150 nan 0.000 0.445 113 L N -0.505 120.562 121.223 -0.260 0.000 2.418 113 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 113 L C 1.925 178.752 176.870 -0.071 0.000 1.125 113 L CA 0.291 55.028 54.840 -0.173 0.000 0.835 113 L CB -0.060 41.805 42.059 -0.324 0.000 0.953 113 L HN 0.257 nan 8.230 nan 0.000 0.454 114 V N -1.660 118.197 119.914 -0.095 0.000 2.735 114 V HA -0.001 4.119 4.120 -0.000 0.000 0.234 114 V C 2.028 178.236 176.094 0.191 0.000 1.121 114 V CA 0.595 62.907 62.300 0.020 0.000 1.160 114 V CB -0.410 31.405 31.823 -0.014 0.000 0.908 114 V HN 0.052 nan 8.190 nan 0.000 0.495 115 F N 1.714 121.727 119.950 0.106 0.000 2.084 115 F HA 0.017 4.543 4.527 -0.000 0.000 0.296 115 F C 2.579 178.445 175.800 0.110 0.000 1.111 115 F CA 1.154 59.242 58.000 0.146 0.000 1.224 115 F CB -1.638 37.494 39.000 0.220 0.000 0.991 115 F HN 0.126 nan 8.300 nan 0.000 0.471 116 A N -0.010 122.985 122.820 0.292 0.000 1.933 116 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 116 A C 2.259 179.935 177.584 0.153 0.000 1.175 116 A CA 1.378 53.537 52.037 0.203 0.000 0.628 116 A CB -0.459 18.661 19.000 0.199 0.000 0.814 116 A HN 0.113 nan 8.150 nan 0.000 0.444 117 K N -0.541 119.946 120.400 0.145 0.000 2.228 117 K HA 0.019 4.338 4.320 -0.000 0.000 0.202 117 K C 0.973 177.628 176.600 0.091 0.000 1.051 117 K CA 0.766 57.117 56.287 0.106 0.000 0.960 117 K CB 0.041 32.599 32.500 0.097 0.000 0.743 117 K HN 0.455 nan 8.250 nan 0.000 0.458 118 Q N 0.489 120.356 119.800 0.112 0.000 2.175 118 Q HA 0.094 4.434 4.340 -0.000 0.000 0.225 118 Q C -0.699 175.345 176.000 0.074 0.000 0.837 118 Q CA -0.113 55.745 55.803 0.090 0.000 1.032 118 Q CB 1.020 29.819 28.738 0.102 0.000 1.137 118 Q HN 0.108 nan 8.270 nan 0.000 0.483 119 Q N 0.530 120.377 119.800 0.077 0.000 2.452 119 Q HA -0.174 4.166 4.340 -0.000 0.000 0.318 119 Q C -0.770 175.227 176.000 -0.006 0.000 1.386 119 Q CA 0.859 56.686 55.803 0.040 0.000 0.872 119 Q CB -0.989 27.758 28.738 0.015 0.000 1.151 119 Q HN 0.051 nan 8.270 nan 0.000 0.417 120 K N -0.040 120.374 120.400 0.024 0.000 2.164 120 K HA 0.501 4.821 4.320 -0.000 0.000 0.258 120 K C 0.157 176.666 176.600 -0.151 0.000 0.951 120 K CA -1.088 55.093 56.287 -0.177 0.000 0.844 120 K CB 0.494 32.912 32.500 -0.136 0.000 1.099 120 K HN 0.210 nan 8.250 nan 0.000 0.435 121 F N -0.807 119.037 119.950 -0.177 0.000 3.074 121 F HA -0.235 4.292 4.527 -0.000 0.000 0.287 121 F C 0.355 176.104 175.800 -0.085 0.000 0.932 121 F CA -0.085 57.817 58.000 -0.163 0.000 0.995 121 F CB -2.149 36.668 39.000 -0.305 0.000 0.966 121 F HN 0.163 nan 8.300 nan 0.000 0.721 122 V N 0.450 120.373 119.914 0.015 0.000 2.617 122 V HA 0.312 4.432 4.120 -0.000 0.000 0.304 122 V C 1.503 177.608 176.094 0.017 0.000 1.040 122 V CA 1.379 63.691 62.300 0.019 0.000 1.149 122 V CB 0.602 32.424 31.823 -0.001 0.000 0.914 122 V HN 1.069 nan 8.190 nan 0.000 0.487 123 G N 3.468 112.263 108.800 -0.007 0.000 2.199 123 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.254 123 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.254 123 G C 0.395 175.198 174.900 -0.161 0.000 0.982 123 G CA 0.200 45.278 45.100 -0.036 0.000 0.632 123 G HN 1.548 nan 8.290 nan 0.000 0.529 124 A N 0.492 123.178 122.820 -0.223 0.000 2.354 124 A HA 0.773 5.092 4.320 -0.000 0.000 0.269 124 A C 0.911 178.078 177.584 -0.694 0.000 1.109 124 A CA -0.066 51.544 52.037 -0.711 0.000 0.800 124 A CB 0.436 19.262 19.000 -0.290 0.000 1.045 124 A HN 0.501 nan 8.150 nan 0.000 0.489 128 C N 0.445 119.884 119.300 0.231 0.000 3.260 128 C HA 0.685 5.145 4.460 -0.000 0.000 0.366 128 C C -0.227 174.851 174.990 0.147 0.000 1.537 128 C CA -0.964 58.143 59.018 0.148 0.000 1.160 128 C CB 0.333 28.156 27.740 0.138 0.000 1.760 128 C HN 1.102 nan 8.230 nan 0.000 0.432 129 H N 1.861 120.918 119.070 -0.022 0.000 2.928 129 H HA 0.166 4.722 4.556 -0.000 0.000 0.338 129 H C -1.706 173.389 175.328 -0.389 0.000 1.047 129 H CA 0.015 55.997 56.048 -0.111 0.000 1.435 129 H CB 1.343 31.106 29.762 0.000 0.000 1.428 129 H HN 0.397 nan 8.280 nan 0.000 0.590 130 P HA -0.139 nan 4.420 nan 0.000 0.217 130 P C 0.876 177.728 177.300 -0.746 0.000 1.148 130 P CA 1.146 63.279 63.100 -1.611 0.000 0.828 130 P CB 0.351 31.433 31.700 -1.031 0.000 0.783 131 N N -1.817 116.803 118.700 -0.134 0.000 2.571 131 N HA -0.023 4.717 4.740 -0.000 0.000 0.189 131 N C 0.456 175.602 175.510 -0.606 0.000 1.154 131 N CA 0.791 53.665 53.050 -0.294 0.000 0.907 131 N CB -0.425 37.879 38.487 -0.306 0.000 0.977 131 N HN 0.256 nan 8.380 nan 0.000 0.449 132 F N -1.659 118.219 119.950 -0.120 0.000 2.724 132 F HA 0.281 4.807 4.527 -0.000 0.000 0.310 132 F C 0.987 176.853 175.800 0.109 0.000 1.107 132 F CA -0.587 57.339 58.000 -0.124 0.000 1.218 132 F CB 0.087 38.899 39.000 -0.314 0.000 1.042 132 F HN -0.186 nan 8.300 nan 0.000 0.540 133 F N 1.541 121.570 119.950 0.132 0.000 2.192 133 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 133 F C 2.396 178.278 175.800 0.137 0.000 1.079 133 F CA 1.415 59.479 58.000 0.107 0.000 1.303 133 F CB -0.922 38.108 39.000 0.050 0.000 1.024 133 F HN 0.155 nan 8.300 nan 0.000 0.494 134 D N -1.500 119.111 120.400 0.352 0.000 2.378 134 D HA -0.193 4.447 4.640 -0.000 0.000 0.222 134 D C 1.421 177.873 176.300 0.253 0.000 0.980 134 D CA 1.091 55.239 54.000 0.247 0.000 0.907 134 D CB -0.990 39.908 40.800 0.165 0.000 0.899 134 D HN 0.270 nan 8.370 nan 0.000 0.527 135 H N -0.467 118.702 119.070 0.164 0.000 2.548 135 H HA 0.243 4.798 4.556 -0.000 0.000 0.268 135 H C 0.323 175.719 175.328 0.113 0.000 0.975 135 H CA 0.055 56.188 56.048 0.142 0.000 1.195 135 H CB 0.261 30.131 29.762 0.179 0.000 1.397 135 H HN 0.148 nan 8.280 nan 0.000 0.572 136 I N 1.859 122.567 120.570 0.230 0.000 2.385 136 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 136 I C -2.088 174.074 176.117 0.076 0.000 0.988 136 I CA -3.560 57.825 61.300 0.141 0.000 1.265 136 I CB 0.980 39.054 38.000 0.123 0.000 1.388 136 I HN -0.142 nan 8.210 nan 0.000 0.480 137 P HA 0.026 nan 4.420 nan 0.000 0.262 137 P C 0.987 178.286 177.300 -0.002 0.000 1.182 137 P CA 0.157 63.268 63.100 0.018 0.000 0.761 137 P CB 0.468 32.172 31.700 0.007 0.000 0.795 138 S N 2.256 117.953 115.700 -0.005 0.000 2.383 138 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 138 S C 1.597 176.174 174.600 -0.038 0.000 1.030 138 S CA 1.074 59.261 58.200 -0.022 0.000 1.002 138 S CB -0.635 62.557 63.200 -0.015 0.000 0.829 138 S HN 0.544 nan 8.310 nan 0.000 0.467 139 E N 1.156 121.338 120.200 -0.030 0.000 2.358 139 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 139 E C 1.498 178.069 176.600 -0.048 0.000 1.010 139 E CA 0.322 56.702 56.400 -0.034 0.000 0.856 139 E CB 0.015 29.701 29.700 -0.023 0.000 0.795 139 E HN 0.430 nan 8.360 nan 0.000 0.504 140 R N 0.062 120.528 120.500 -0.056 0.000 2.308 140 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 140 R C 0.598 176.844 176.300 -0.089 0.000 0.898 140 R CA -0.319 55.730 56.100 -0.086 0.000 1.046 140 R CB -0.265 29.981 30.300 -0.090 0.000 1.026 140 R HN 0.060 nan 8.270 nan 0.000 0.512 141 L N 1.867 123.039 121.223 -0.085 0.000 2.410 141 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 141 L C 0.077 176.857 176.870 -0.150 0.000 1.144 141 L CA 0.314 55.080 54.840 -0.125 0.000 0.863 141 L CB 1.038 42.991 42.059 -0.175 0.000 1.140 141 L HN -0.111 nan 8.230 nan 0.000 0.463 142 S N 4.706 120.325 115.700 -0.136 0.000 2.525 142 S HA 0.502 4.972 4.470 -0.000 0.000 0.290 142 S C 0.704 175.184 174.600 -0.199 0.000 1.152 142 S CA -0.630 57.501 58.200 -0.116 0.000 1.072 142 S CB 0.778 63.960 63.200 -0.029 0.000 1.027 142 S HN 0.790 nan 8.310 nan 0.000 0.500 143 R N 1.838 122.231 120.500 -0.178 0.000 2.507 143 R HA 0.209 4.549 4.340 -0.000 0.000 0.298 143 R C 0.048 176.348 176.300 -0.000 0.000 0.999 143 R CA -0.333 55.677 56.100 -0.151 0.000 1.082 143 R CB 0.313 30.503 30.300 -0.182 0.000 1.246 143 R HN 0.594 nan 8.270 nan 0.000 0.553 144 Q N 0.969 120.779 119.800 0.018 0.000 2.361 144 Q HA 0.006 4.346 4.340 -0.000 0.000 0.276 144 Q C 0.897 176.942 176.000 0.074 0.000 1.022 144 Q CA 0.529 56.368 55.803 0.059 0.000 0.898 144 Q CB 0.827 29.618 28.738 0.089 0.000 1.246 144 Q HN 0.216 nan 8.270 nan 0.000 0.410 145 R N 0.397 120.937 120.500 0.066 0.000 2.096 145 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 145 R C 0.306 176.643 176.300 0.062 0.000 1.127 145 R CA 0.876 57.006 56.100 0.050 0.000 0.968 145 R CB 0.226 30.544 30.300 0.030 0.000 0.861 145 R HN 0.263 nan 8.270 nan 0.000 0.440 146 V N 0.114 120.086 119.914 0.095 0.000 2.525 146 V HA 0.196 4.316 4.120 -0.000 0.000 0.299 146 V C -0.915 175.307 176.094 0.213 0.000 1.034 146 V CA -1.063 61.319 62.300 0.137 0.000 0.863 146 V CB 1.917 33.777 31.823 0.061 0.000 0.999 146 V HN 0.215 nan 8.190 nan 0.000 0.423 147 C N 6.654 126.093 119.300 0.232 0.000 2.319 147 C HA 0.703 5.163 4.460 -0.000 0.000 0.323 147 C C -0.841 174.361 174.990 0.353 0.000 1.277 147 C CA -0.603 58.566 59.018 0.251 0.000 1.517 147 C CB 0.149 27.982 27.740 0.154 0.000 2.206 147 C HN 0.849 nan 8.230 nan 0.000 0.486 148 Y N 5.563 126.011 120.300 0.248 0.000 2.331 148 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 148 Y C -1.115 174.895 175.900 0.184 0.000 0.992 148 Y CA -0.900 57.332 58.100 0.221 0.000 1.121 148 Y CB 0.781 39.391 38.460 0.250 0.000 1.184 148 Y HN 0.745 nan 8.280 nan 0.000 0.469 149 Y N 6.134 126.113 120.300 -0.536 0.000 2.575 149 Y HA 0.544 5.094 4.550 0.000 0.000 0.326 149 Y C 0.554 175.961 175.900 -0.821 0.000 0.979 149 Y CA -0.626 57.166 58.100 -0.514 0.000 1.286 149 Y CB 0.939 39.251 38.460 -0.247 0.000 1.093 149 Y HN 0.786 nan 8.280 nan 0.000 0.501 150 A N 2.811 124.916 122.820 -1.191 0.000 1.930 150 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 150 A C 2.042 179.161 177.584 -0.775 0.000 1.175 150 A CA 2.233 53.695 52.037 -0.959 0.000 0.627 150 A CB -0.698 18.025 19.000 -0.461 0.000 0.815 150 A HN 0.744 nan 8.150 nan 0.000 0.443 151 T N 0.120 114.119 114.554 -0.924 0.000 2.803 151 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 151 T C 1.438 175.856 174.700 -0.469 0.000 1.052 151 T CA 1.809 63.511 62.100 -0.664 0.000 1.136 151 T CB -0.168 68.295 68.868 -0.675 0.000 0.864 151 T HN 0.669 nan 8.240 nan 0.000 0.467 152 Q N -0.601 118.995 119.800 -0.340 0.000 2.157 152 Q HA 0.191 4.531 4.340 -0.000 0.000 0.229 152 Q C -0.790 175.251 176.000 0.068 0.000 0.827 152 Q CA -0.273 55.537 55.803 0.010 0.000 1.055 152 Q CB 0.368 29.323 28.738 0.361 0.000 1.157 152 Q HN 0.674 nan 8.270 nan 0.000 0.482 153 H N -0.140 118.939 119.070 0.015 0.000 2.604 153 H HA -0.194 4.362 4.556 -0.000 0.000 0.321 153 H C -0.997 174.403 175.328 0.119 0.000 1.132 153 H CA 0.257 56.378 56.048 0.121 0.000 1.129 153 H CB -1.262 28.605 29.762 0.175 0.000 1.526 153 H HN 0.163 nan 8.280 nan 0.000 0.415 154 L N 0.973 122.232 121.223 0.061 0.000 2.356 154 L HA 0.584 4.924 4.340 -0.000 0.000 0.277 154 L C -1.215 175.756 176.870 0.168 0.000 0.996 154 L CA -0.992 53.807 54.840 -0.068 0.000 0.822 154 L CB 1.514 43.347 42.059 -0.376 0.000 1.256 154 L HN 0.277 nan 8.230 nan 0.000 0.413 155 L N 5.010 126.372 121.223 0.233 0.000 2.333 155 L HA 0.847 5.187 4.340 -0.000 0.000 0.280 155 L C -0.353 176.724 176.870 0.345 0.000 1.004 155 L CA 0.277 55.331 54.840 0.356 0.000 0.820 155 L CB 1.858 44.086 42.059 0.283 0.000 1.247 155 L HN 0.849 nan 8.230 nan 0.000 0.416 156 T N 0.865 115.600 114.554 0.301 0.000 2.916 156 T HA 0.877 5.227 4.350 -0.000 0.000 0.292 156 T C -0.465 174.313 174.700 0.129 0.000 1.064 156 T CA -0.716 61.506 62.100 0.203 0.000 1.011 156 T CB 1.789 70.738 68.868 0.134 0.000 1.152 156 T HN 0.631 nan 8.240 nan 0.000 0.510 157 S N -0.784 114.854 115.700 -0.102 0.000 2.656 157 S HA 0.378 4.848 4.470 -0.000 0.000 0.273 157 S C 0.002 174.497 174.600 -0.174 0.000 1.168 157 S CA -0.624 57.490 58.200 -0.143 0.000 0.817 157 S CB 1.882 64.927 63.200 -0.259 0.000 1.146 157 S HN 0.826 nan 8.310 nan 0.000 0.475 158 Q N -0.037 119.691 119.800 -0.120 0.000 2.304 158 Q HA 0.364 4.704 4.340 -0.000 0.000 0.204 158 Q C 0.850 176.779 176.000 -0.119 0.000 0.936 158 Q CA 0.475 56.219 55.803 -0.098 0.000 0.878 158 Q CB 0.505 29.194 28.738 -0.083 0.000 0.983 158 Q HN 0.785 nan 8.270 nan 0.000 0.516 159 G N -0.688 108.043 108.800 -0.115 0.000 2.489 159 G HA2 0.169 4.129 3.960 -0.000 0.000 0.305 159 G HA3 0.169 4.129 3.960 -0.000 0.000 0.305 159 G C -2.649 172.220 174.900 -0.052 0.000 1.311 159 G CA -0.850 44.227 45.100 -0.038 0.000 0.813 159 G HN -0.316 nan 8.290 nan 0.000 0.480 160 P HA -0.031 nan 4.420 nan 0.000 0.216 160 P C 1.912 179.200 177.300 -0.021 0.000 1.153 160 P CA 2.113 65.201 63.100 -0.022 0.000 0.858 160 P CB 0.087 31.780 31.700 -0.011 0.000 0.789 161 G N -1.559 107.225 108.800 -0.027 0.000 2.744 161 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.211 161 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.211 161 G C 1.091 175.977 174.900 -0.024 0.000 1.143 161 G CA 1.172 46.257 45.100 -0.025 0.000 0.788 161 G HN 0.396 nan 8.290 nan 0.000 0.534 162 T N -3.537 110.998 114.554 -0.031 0.000 3.054 162 T HA 0.544 4.894 4.350 -0.000 0.000 0.255 162 T C 2.196 176.908 174.700 0.019 0.000 1.035 162 T CA 0.940 63.031 62.100 -0.016 0.000 0.941 162 T CB 0.697 69.545 68.868 -0.035 0.000 1.026 162 T HN 0.135 nan 8.240 nan 0.000 0.533 163 A N 1.828 124.658 122.820 0.017 0.000 1.898 163 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 163 A C 2.204 179.868 177.584 0.133 0.000 1.181 163 A CA 0.990 53.075 52.037 0.079 0.000 0.620 163 A CB -0.796 18.230 19.000 0.043 0.000 0.819 163 A HN 0.521 nan 8.150 nan 0.000 0.442 164 L N -0.729 120.533 121.223 0.065 0.000 2.017 164 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 164 L C 2.621 179.506 176.870 0.025 0.000 1.073 164 L CA 1.745 56.609 54.840 0.040 0.000 0.745 164 L CB -0.534 41.540 42.059 0.025 0.000 0.894 164 L HN 0.464 nan 8.230 nan 0.000 0.432 165 E N -0.534 119.682 120.200 0.026 0.000 2.085 165 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 165 E C 1.936 178.522 176.600 -0.024 0.000 0.994 165 E CA 1.648 58.041 56.400 -0.012 0.000 0.801 165 E CB -0.223 29.476 29.700 -0.003 0.000 0.743 165 E HN 0.389 nan 8.360 nan 0.000 0.453 166 F N 1.392 121.269 119.950 -0.122 0.000 2.075 166 F HA -0.160 4.367 4.527 0.000 0.000 0.297 166 F C 2.190 177.904 175.800 -0.144 0.000 1.113 166 F CA 1.546 59.467 58.000 -0.133 0.000 1.218 166 F CB -0.498 38.456 39.000 -0.078 0.000 0.984 166 F HN -0.041 nan 8.300 nan 0.000 0.472 167 A N 0.795 123.525 122.820 -0.151 0.000 1.902 167 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 167 A C 2.304 179.733 177.584 -0.258 0.000 1.181 167 A CA 1.863 53.728 52.037 -0.286 0.000 0.623 167 A CB -1.263 17.673 19.000 -0.106 0.000 0.818 167 A HN 0.530 nan 8.150 nan 0.000 0.443 168 L N -0.629 120.491 121.223 -0.172 0.000 2.093 168 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 168 L C 2.034 178.768 176.870 -0.226 0.000 1.085 168 L CA 0.387 55.137 54.840 -0.149 0.000 0.755 168 L CB -0.769 41.234 42.059 -0.093 0.000 0.904 168 L HN 0.448 nan 8.230 nan 0.000 0.435 172 A N 1.516 124.332 122.820 -0.005 0.000 1.908 172 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 172 A C 2.116 179.737 177.584 0.061 0.000 1.181 172 A CA 1.817 53.895 52.037 0.067 0.000 0.627 172 A CB -0.702 18.385 19.000 0.145 0.000 0.818 172 A HN 0.396 nan 8.150 nan 0.000 0.445 173 L N -1.046 120.186 121.223 0.016 0.000 2.056 173 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 173 L C 2.490 179.362 176.870 0.004 0.000 1.078 173 L CA 1.014 55.829 54.840 -0.042 0.000 0.749 173 L CB -0.376 41.584 42.059 -0.165 0.000 0.901 173 L HN 0.357 nan 8.230 nan 0.000 0.433 174 L N -1.157 120.084 121.223 0.031 0.000 2.209 174 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 174 L C 1.982 178.954 176.870 0.168 0.000 1.094 174 L CA 0.890 55.799 54.840 0.115 0.000 0.790 174 L CB -0.201 41.948 42.059 0.149 0.000 0.932 174 L HN 0.212 nan 8.230 nan 0.000 0.447 175 A N -1.072 121.848 122.820 0.167 0.000 2.653 175 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 175 A C 0.729 178.362 177.584 0.082 0.000 1.211 175 A CA 0.407 52.527 52.037 0.137 0.000 0.991 175 A CB 0.544 19.662 19.000 0.197 0.000 1.252 175 A HN 0.316 nan 8.150 nan 0.000 0.593 176 G N -1.564 107.282 108.800 0.076 0.000 2.650 176 G HA2 0.106 4.066 3.960 -0.000 0.000 0.686 176 G HA3 0.106 4.066 3.960 -0.000 0.000 0.686 176 G C 0.542 175.486 174.900 0.074 0.000 1.205 176 G CA -0.159 44.978 45.100 0.061 0.000 0.781 176 G HN 0.986 nan 8.290 nan 0.000 0.648 177 V N 0.764 120.723 119.914 0.075 0.000 2.626 177 V HA -0.061 4.059 4.120 -0.000 0.000 0.252 177 V C 2.491 178.644 176.094 0.098 0.000 1.067 177 V CA 3.127 65.481 62.300 0.090 0.000 1.081 177 V CB -0.175 31.702 31.823 0.091 0.000 0.686 177 V HN 0.907 nan 8.190 nan 0.000 0.468 178 E N -0.448 119.810 120.200 0.097 0.000 2.051 178 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 178 E C 2.179 178.895 176.600 0.195 0.000 0.991 178 E CA 1.887 58.374 56.400 0.145 0.000 0.799 178 E CB -0.219 29.540 29.700 0.097 0.000 0.748 178 E HN 0.520 nan 8.360 nan 0.000 0.449 179 L N 0.986 122.268 121.223 0.099 0.000 2.046 179 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 179 L C 2.301 179.251 176.870 0.134 0.000 1.077 179 L CA 2.249 57.142 54.840 0.088 0.000 0.747 179 L CB -0.847 41.246 42.059 0.058 0.000 0.896 179 L HN 0.200 nan 8.230 nan 0.000 0.432 180 A N -1.096 121.790 122.820 0.109 0.000 1.908 180 A HA -0.291 4.028 4.320 -0.000 0.000 0.218 180 A C 2.193 179.825 177.584 0.080 0.000 1.181 180 A CA 2.010 54.095 52.037 0.079 0.000 0.627 180 A CB -0.621 18.409 19.000 0.050 0.000 0.818 180 A HN 0.675 nan 8.150 nan 0.000 0.445 181 Q N -1.328 118.530 119.800 0.097 0.000 2.084 181 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 181 Q C 2.056 178.071 176.000 0.025 0.000 0.978 181 Q CA 1.473 57.306 55.803 0.050 0.000 0.844 181 Q CB -0.303 28.455 28.738 0.034 0.000 0.898 181 Q HN 0.802 nan 8.270 nan 0.000 0.426 182 H N -0.649 118.434 119.070 0.022 0.000 2.389 182 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 182 H C 2.168 177.508 175.328 0.020 0.000 1.081 182 H CA 1.293 57.352 56.048 0.019 0.000 1.345 182 H CB 0.336 30.109 29.762 0.019 0.000 1.393 182 H HN 0.094 nan 8.280 nan 0.000 0.520 183 V N 0.922 120.920 119.914 0.140 0.000 2.453 183 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 183 V C 2.753 178.876 176.094 0.049 0.000 1.048 183 V CA 1.324 63.675 62.300 0.086 0.000 1.049 183 V CB -0.744 31.128 31.823 0.082 0.000 0.672 183 V HN 0.429 nan 8.190 nan 0.000 0.457 184 A N 0.065 122.907 122.820 0.035 0.000 1.930 184 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 184 A C 2.434 180.021 177.584 0.005 0.000 1.175 184 A CA 1.770 53.816 52.037 0.015 0.000 0.627 184 A CB -0.659 18.346 19.000 0.008 0.000 0.815 184 A HN 0.535 nan 8.150 nan 0.000 0.443 185 A N 0.162 122.977 122.820 -0.008 0.000 1.883 185 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 185 A C -0.398 177.180 177.584 -0.010 0.000 1.186 185 A CA 1.280 53.303 52.037 -0.024 0.000 0.624 185 A CB -1.774 17.191 19.000 -0.058 0.000 0.822 185 A HN 0.505 nan 8.150 nan 0.000 0.444 189 L N 1.142 122.374 121.223 0.014 0.000 2.492 189 L HA 0.265 4.605 4.340 -0.000 0.000 0.280 189 L C 1.187 178.082 176.870 0.041 0.000 1.240 189 L CA 0.112 54.975 54.840 0.038 0.000 0.831 189 L CB 0.153 42.234 42.059 0.037 0.000 1.100 189 L HN 0.474 nan 8.230 nan 0.000 0.505 190 H N 3.018 122.088 119.070 0.001 0.000 2.897 190 H HA 0.013 4.569 4.556 -0.000 0.000 0.347 190 H C -1.839 173.490 175.328 0.002 0.000 1.068 190 H CA -1.230 54.819 56.048 0.001 0.000 1.426 190 H CB 1.491 31.254 29.762 0.002 0.000 1.410 190 H HN 0.305 nan 8.280 nan 0.000 0.597 191 P HA -0.192 nan 4.420 nan 0.000 0.217 191 P C 1.483 178.840 177.300 0.094 0.000 1.151 191 P CA 1.268 64.309 63.100 -0.098 0.000 0.849 191 P CB 0.344 31.927 31.700 -0.195 0.000 0.787 192 Q N -0.574 119.429 119.800 0.339 0.000 2.079 192 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 192 Q C 2.217 178.299 176.000 0.137 0.000 0.974 192 Q CA 1.518 57.454 55.803 0.223 0.000 0.840 192 Q CB -0.619 28.232 28.738 0.189 0.000 0.898 192 Q HN 0.488 nan 8.270 nan 0.000 0.430 193 Q N 0.146 120.037 119.800 0.152 0.000 2.050 193 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 193 Q C 2.147 178.182 176.000 0.058 0.000 0.980 193 Q CA 1.100 56.951 55.803 0.081 0.000 0.840 193 Q CB -0.201 28.583 28.738 0.077 0.000 0.898 193 Q HN 0.176 nan 8.270 nan 0.000 0.424 194 L N 0.389 121.645 121.223 0.056 0.000 2.046 194 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 194 L C 2.148 179.040 176.870 0.037 0.000 1.077 194 L CA 1.920 56.779 54.840 0.032 0.000 0.747 194 L CB -0.745 41.322 42.059 0.014 0.000 0.896 194 L HN 0.132 nan 8.230 nan 0.000 0.432 195 T N -0.510 114.072 114.554 0.045 0.000 2.720 195 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 195 T C 1.687 176.424 174.700 0.062 0.000 1.037 195 T CA 1.857 63.986 62.100 0.048 0.000 1.144 195 T CB -0.217 68.681 68.868 0.050 0.000 0.864 195 T HN 0.484 nan 8.240 nan 0.000 0.444 196 E N 0.289 120.530 120.200 0.069 0.000 2.152 196 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 196 E C 2.120 178.787 176.600 0.111 0.000 0.983 196 E CA 0.441 56.895 56.400 0.090 0.000 0.818 196 E CB -0.170 29.578 29.700 0.081 0.000 0.758 196 E HN 0.257 nan 8.360 nan 0.000 0.467 197 L N 0.837 122.101 121.223 0.068 0.000 2.017 197 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 197 L C 2.136 179.074 176.870 0.114 0.000 1.073 197 L CA 1.739 56.616 54.840 0.062 0.000 0.745 197 L CB -0.384 41.683 42.059 0.013 0.000 0.894 197 L HN -0.113 nan 8.230 nan 0.000 0.432 198 S N -0.295 115.454 115.700 0.081 0.000 2.419 198 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 198 S C 1.658 176.311 174.600 0.089 0.000 1.016 198 S CA 1.037 59.282 58.200 0.074 0.000 0.974 198 S CB -0.660 62.567 63.200 0.046 0.000 0.786 198 S HN 0.706 nan 8.310 nan 0.000 0.492 199 G N -0.389 108.474 108.800 0.103 0.000 3.042 199 G HA2 0.081 4.041 3.960 -0.000 0.000 0.212 199 G HA3 0.081 4.041 3.960 -0.000 0.000 0.212 199 G C 0.889 175.859 174.900 0.116 0.000 1.166 199 G CA -0.324 44.831 45.100 0.091 0.000 0.767 199 G HN 0.456 nan 8.290 nan 0.000 0.546 200 F N 1.548 121.508 119.950 0.016 0.000 2.102 200 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 200 F C 2.231 178.038 175.800 0.011 0.000 1.105 200 F CA 1.034 59.043 58.000 0.015 0.000 1.239 200 F CB 0.093 39.095 39.000 0.003 0.000 0.991 200 F HN 0.031 nan 8.300 nan 0.000 0.474 201 I N 0.432 120.942 120.570 -0.100 0.000 2.353 201 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 201 I C 1.962 177.990 176.117 -0.148 0.000 1.119 201 I CA 1.235 62.415 61.300 -0.200 0.000 1.417 201 I CB -1.474 36.500 38.000 -0.043 0.000 1.078 201 I HN 0.128 nan 8.210 nan 0.000 0.421 202 D N 1.412 121.772 120.400 -0.067 0.000 2.149 202 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 202 D C 2.137 178.399 176.300 -0.062 0.000 0.990 202 D CA 1.449 55.423 54.000 -0.044 0.000 0.839 202 D CB -0.032 40.763 40.800 -0.009 0.000 0.948 202 D HN 0.299 nan 8.370 nan 0.000 0.460 203 A N 0.545 123.312 122.820 -0.089 0.000 2.216 203 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 203 A C 1.204 178.722 177.584 -0.110 0.000 1.160 203 A CA 0.674 52.663 52.037 -0.081 0.000 0.725 203 A CB -0.030 18.937 19.000 -0.055 0.000 0.784 203 A HN 0.070 nan 8.150 nan 0.000 0.472 204 Q N 0.000 119.708 119.800 -0.154 0.000 2.315 204 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 204 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 204 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 204 Q HN 0.000 nan 8.270 nan 0.000 0.481