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 1n45_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.288 177.300 -0.019 0.000 1.155 10 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 10 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 11 Q N -0.079 119.710 119.800 -0.018 0.000 2.046 11 Q HA -0.070 4.402 4.340 0.221 0.000 0.200 11 Q C -0.311 175.674 176.000 -0.025 0.000 0.975 11 Q CA 1.328 57.120 55.803 -0.019 0.000 0.836 11 Q CB 0.077 28.805 28.738 -0.016 0.000 0.896 11 Q HN 0.433 nan 8.270 nan 0.000 0.428 12 D N 0.940 121.325 120.400 -0.025 0.000 2.308 12 D HA 0.012 4.784 4.640 0.221 0.000 0.251 12 D C 0.883 177.157 176.300 -0.042 0.000 1.127 12 D CA -0.118 53.863 54.000 -0.032 0.000 0.876 12 D CB 1.631 42.415 40.800 -0.026 0.000 1.176 12 D HN 0.167 nan 8.370 nan 0.000 0.446 13 L N 3.471 124.662 121.223 -0.054 0.000 2.043 13 L HA -0.254 4.218 4.340 0.221 0.000 0.212 13 L C 2.161 178.969 176.870 -0.103 0.000 1.075 13 L CA 2.072 56.866 54.840 -0.077 0.000 0.752 13 L CB -0.780 41.230 42.059 -0.082 0.000 0.891 13 L HN 0.498 nan 8.230 nan 0.000 0.432 14 S N -1.401 114.252 115.700 -0.078 0.000 2.382 14 S HA -0.211 4.392 4.470 0.221 0.000 0.228 14 S C 1.781 176.359 174.600 -0.036 0.000 1.027 14 S CA 1.331 59.495 58.200 -0.061 0.000 0.991 14 S CB -0.724 62.480 63.200 0.006 0.000 0.823 14 S HN 0.669 nan 8.310 nan 0.000 0.469 15 E N 1.705 121.891 120.200 -0.023 0.000 2.107 15 E HA 0.035 4.517 4.350 0.221 0.000 0.191 15 E C 2.531 179.116 176.600 -0.025 0.000 0.982 15 E CA 0.842 57.236 56.400 -0.010 0.000 0.809 15 E CB -0.436 29.259 29.700 -0.009 0.000 0.756 15 E HN 0.698 nan 8.360 nan 0.000 0.459 16 A N 1.619 124.412 122.820 -0.046 0.000 1.908 16 A HA -0.188 4.265 4.320 0.221 0.000 0.218 16 A C 2.240 179.785 177.584 -0.064 0.000 1.181 16 A CA 1.188 53.195 52.037 -0.050 0.000 0.627 16 A CB -0.713 18.254 19.000 -0.055 0.000 0.818 16 A HN 0.123 nan 8.150 nan 0.000 0.445 17 L N -0.833 120.314 121.223 -0.127 0.000 2.017 17 L HA -0.204 4.269 4.340 0.221 0.000 0.208 17 L C 2.629 179.491 176.870 -0.013 0.000 1.073 17 L CA 1.983 56.711 54.840 -0.188 0.000 0.745 17 L CB -0.396 41.282 42.059 -0.636 0.000 0.894 17 L HN 0.511 nan 8.230 nan 0.000 0.432 18 K N 0.651 121.077 120.400 0.044 0.000 2.032 18 K HA -0.275 4.178 4.320 0.221 0.000 0.209 18 K C 2.058 178.688 176.600 0.051 0.000 1.048 18 K CA 1.999 58.369 56.287 0.138 0.000 0.927 18 K CB -0.083 32.489 32.500 0.120 0.000 0.712 18 K HN 0.373 nan 8.250 nan 0.000 0.441 19 E N -0.155 120.053 120.200 0.013 0.000 2.072 19 E HA -0.156 4.326 4.350 0.221 0.000 0.191 19 E C 1.773 178.362 176.600 -0.017 0.000 0.985 19 E CA 1.117 57.514 56.400 -0.006 0.000 0.801 19 E CB -0.270 29.424 29.700 -0.011 0.000 0.750 19 E HN 0.387 nan 8.360 nan 0.000 0.452 20 A N 0.560 123.369 122.820 -0.018 0.000 2.015 20 A HA -0.102 4.350 4.320 0.221 0.000 0.219 20 A C 2.253 179.809 177.584 -0.047 0.000 1.163 20 A CA 1.716 53.737 52.037 -0.027 0.000 0.646 20 A CB -0.697 18.289 19.000 -0.024 0.000 0.806 20 A HN 0.482 nan 8.150 nan 0.000 0.448 21 T N -3.700 110.825 114.554 -0.048 0.000 3.145 21 T HA 0.244 4.726 4.350 0.221 0.000 0.255 21 T C 1.322 175.883 174.700 -0.231 0.000 1.039 21 T CA 0.408 62.400 62.100 -0.180 0.000 0.928 21 T CB 0.210 68.972 68.868 -0.177 0.000 1.029 21 T HN 0.413 nan 8.240 nan 0.000 0.554 22 K N 1.621 121.956 120.400 -0.108 0.000 2.063 22 K HA -0.171 4.282 4.320 0.221 0.000 0.208 22 K C 2.430 178.986 176.600 -0.074 0.000 1.048 22 K CA 1.640 57.878 56.287 -0.080 0.000 0.928 22 K CB -0.046 32.426 32.500 -0.046 0.000 0.713 22 K HN 0.511 nan 8.250 nan 0.000 0.442 23 E N 0.855 121.005 120.200 -0.082 0.000 2.107 23 E HA -0.122 4.361 4.350 0.221 0.000 0.191 23 E C 1.807 178.358 176.600 -0.082 0.000 0.982 23 E CA 1.493 57.859 56.400 -0.056 0.000 0.809 23 E CB -0.003 29.672 29.700 -0.042 0.000 0.756 23 E HN 0.234 nan 8.360 nan 0.000 0.459 24 V N -0.731 119.077 119.914 -0.178 0.000 2.667 24 V HA -0.131 4.122 4.120 0.221 0.000 0.252 24 V C 2.689 178.633 176.094 -0.249 0.000 1.065 24 V CA 1.750 63.928 62.300 -0.204 0.000 1.083 24 V CB -0.950 30.727 31.823 -0.243 0.000 0.692 24 V HN 0.289 nan 8.190 nan 0.000 0.468 25 H N 1.602 120.383 119.070 -0.483 0.000 2.353 25 H HA -0.135 4.552 4.556 0.218 0.000 0.300 25 H C 2.228 177.568 175.328 0.020 0.000 1.090 25 H CA 2.386 58.326 56.048 -0.180 0.000 1.327 25 H CB -0.291 29.395 29.762 -0.127 0.000 1.383 25 H HN 0.505 nan 8.280 nan 0.000 0.508 26 T N 0.701 115.333 114.554 0.129 0.000 2.788 26 T HA -0.171 4.312 4.350 0.221 0.000 0.268 26 T C 2.003 176.745 174.700 0.071 0.000 1.044 26 T CA 1.441 63.608 62.100 0.113 0.000 1.139 26 T CB -0.190 68.722 68.868 0.072 0.000 0.867 26 T HN 0.450 nan 8.240 nan 0.000 0.454 27 Q N 0.567 120.395 119.800 0.047 0.000 2.135 27 Q HA -0.114 4.359 4.340 0.221 0.000 0.204 27 Q C 2.434 178.496 176.000 0.103 0.000 0.981 27 Q CA 1.467 57.306 55.803 0.059 0.000 0.856 27 Q CB -0.259 28.501 28.738 0.036 0.000 0.902 27 Q HN 0.564 nan 8.270 nan 0.000 0.425 28 A N 0.780 123.673 122.820 0.120 0.000 1.898 28 A HA -0.195 4.258 4.320 0.221 0.000 0.216 28 A C 1.721 179.398 177.584 0.156 0.000 1.181 28 A CA 1.523 53.691 52.037 0.218 0.000 0.620 28 A CB -0.463 18.688 19.000 0.251 0.000 0.819 28 A HN 0.522 nan 8.150 nan 0.000 0.442 29 E N -0.057 120.179 120.200 0.060 0.000 2.204 29 E HA -0.146 4.336 4.350 0.221 0.000 0.195 29 E C 1.039 177.675 176.600 0.060 0.000 0.990 29 E CA 1.005 57.434 56.400 0.049 0.000 0.821 29 E CB -0.108 29.642 29.700 0.083 0.000 0.750 29 E HN 0.494 nan 8.360 nan 0.000 0.477 30 N N 0.156 118.903 118.700 0.078 0.000 2.353 30 N HA 0.078 4.951 4.740 0.221 0.000 0.185 30 N C -0.170 175.391 175.510 0.086 0.000 1.098 30 N CA 0.196 53.288 53.050 0.070 0.000 0.872 30 N CB 0.328 38.853 38.487 0.063 0.000 0.970 30 N HN 0.032 nan 8.380 nan 0.000 0.467 31 A N 0.825 123.721 122.820 0.126 0.000 2.498 31 A HA 0.009 4.462 4.320 0.221 0.000 0.239 31 A C 1.467 179.131 177.584 0.134 0.000 1.068 31 A CA -0.220 51.919 52.037 0.169 0.000 0.766 31 A CB 0.339 19.528 19.000 0.315 0.000 1.003 31 A HN 0.334 nan 8.150 nan 0.000 0.497 32 E N 1.639 121.922 120.200 0.138 0.000 2.070 32 E HA -0.241 4.241 4.350 0.221 0.000 0.197 32 E C 1.384 178.056 176.600 0.121 0.000 1.004 32 E CA 1.824 58.290 56.400 0.110 0.000 0.805 32 E CB -0.192 29.572 29.700 0.107 0.000 0.744 32 E HN 0.808 nan 8.360 nan 0.000 0.451 33 F N 0.714 120.677 119.950 0.022 0.000 2.126 33 F HA -0.216 4.443 4.527 0.221 0.000 0.299 33 F C 2.212 177.987 175.800 -0.040 0.000 1.096 33 F CA 1.503 59.501 58.000 -0.003 0.000 1.255 33 F CB -0.035 38.962 39.000 -0.005 0.000 0.997 33 F HN 0.084 nan 8.300 nan 0.000 0.479 34 M N -0.206 119.380 119.600 -0.022 0.000 2.254 34 M HA -0.091 4.522 4.480 0.221 0.000 0.265 34 M C 2.170 178.438 176.300 -0.054 0.000 1.066 34 M CA 1.260 56.472 55.300 -0.147 0.000 1.123 34 M CB -1.023 31.449 32.600 -0.213 0.000 1.388 34 M HN 0.169 nan 8.290 nan 0.000 0.425 35 R N 0.508 121.002 120.500 -0.010 0.000 2.083 35 R HA -0.142 4.331 4.340 0.221 0.000 0.237 35 R C 1.841 178.131 176.300 -0.017 0.000 1.137 35 R CA 1.750 57.851 56.100 0.002 0.000 0.951 35 R CB -0.560 29.750 30.300 0.017 0.000 0.851 35 R HN 0.580 nan 8.270 nan 0.000 0.434 36 N N -0.132 118.537 118.700 -0.053 0.000 2.142 36 N HA -0.153 4.720 4.740 0.221 0.000 0.186 36 N C 1.598 177.054 175.510 -0.090 0.000 1.023 36 N CA 0.726 53.724 53.050 -0.088 0.000 0.852 36 N CB -0.190 38.218 38.487 -0.131 0.000 0.998 36 N HN 0.035 nan 8.380 nan 0.000 0.424 37 F N 2.330 122.092 119.950 -0.314 0.000 2.095 37 F HA -0.194 4.467 4.527 0.224 0.000 0.298 37 F C 2.373 178.082 175.800 -0.151 0.000 1.104 37 F CA 1.573 59.410 58.000 -0.273 0.000 1.232 37 F CB -0.380 38.422 39.000 -0.330 0.000 0.987 37 F HN 0.040 nan 8.300 nan 0.000 0.475 38 Q N -0.276 119.606 119.800 0.138 0.000 2.170 38 Q HA -0.195 4.278 4.340 0.221 0.000 0.203 38 Q C 1.641 177.662 176.000 0.034 0.000 0.976 38 Q CA 1.503 57.353 55.803 0.078 0.000 0.858 38 Q CB -0.238 28.522 28.738 0.037 0.000 0.907 38 Q HN 0.387 nan 8.270 nan 0.000 0.433 39 K N -0.248 120.155 120.400 0.006 0.000 2.569 39 K HA 0.064 4.517 4.320 0.221 0.000 0.193 39 K C 0.635 177.215 176.600 -0.033 0.000 1.026 39 K CA 0.405 56.685 56.287 -0.013 0.000 1.093 39 K CB 0.202 32.691 32.500 -0.019 0.000 0.849 39 K HN 0.336 nan 8.250 nan 0.000 0.509 40 G N 2.170 110.945 108.800 -0.041 0.000 2.225 40 G HA2 -0.320 3.773 3.960 0.221 0.000 0.267 40 G HA3 -0.320 3.773 3.960 0.221 0.000 0.267 40 G C -0.015 174.808 174.900 -0.129 0.000 1.024 40 G CA 0.192 45.242 45.100 -0.085 0.000 0.784 40 G HN 0.489 nan 8.290 nan 0.000 0.507 41 Q N -0.461 119.257 119.800 -0.136 0.000 2.823 41 Q HA 0.503 4.976 4.340 0.221 0.000 0.370 41 Q C 0.389 176.251 176.000 -0.229 0.000 1.110 41 Q CA -0.310 55.405 55.803 -0.147 0.000 0.990 41 Q CB 1.468 30.144 28.738 -0.103 0.000 1.383 41 Q HN 0.331 nan 8.270 nan 0.000 0.430 42 V N 1.115 120.833 119.914 -0.326 0.000 2.567 42 V HA 0.409 4.661 4.120 0.221 0.000 0.289 42 V C 0.248 176.179 176.094 -0.270 0.000 1.049 42 V CA -0.134 61.904 62.300 -0.437 0.000 0.969 42 V CB 1.724 33.062 31.823 -0.808 0.000 0.995 42 V HN 0.575 nan 8.190 nan 0.000 0.471 43 T N 3.472 117.916 114.554 -0.184 0.000 2.952 43 T HA 0.458 4.941 4.350 0.221 0.000 0.286 43 T C 1.047 175.701 174.700 -0.077 0.000 1.024 43 T CA -0.627 61.412 62.100 -0.103 0.000 1.029 43 T CB 1.335 70.175 68.868 -0.046 0.000 1.094 43 T HN 0.630 nan 8.240 nan 0.000 0.515 44 R N 0.181 120.656 120.500 -0.042 0.000 2.096 44 R HA -0.089 4.384 4.340 0.221 0.000 0.235 44 R C 1.590 177.868 176.300 -0.037 0.000 1.127 44 R CA 1.709 57.795 56.100 -0.023 0.000 0.968 44 R CB -0.367 29.982 30.300 0.081 0.000 0.861 44 R HN 0.682 nan 8.270 nan 0.000 0.440 45 D N -0.402 119.994 120.400 -0.007 0.000 2.144 45 D HA -0.093 4.680 4.640 0.221 0.000 0.199 45 D C 1.857 178.184 176.300 0.045 0.000 0.984 45 D CA 1.458 55.461 54.000 0.006 0.000 0.834 45 D CB -0.428 40.391 40.800 0.032 0.000 0.955 45 D HN 0.366 nan 8.370 nan 0.000 0.465 46 G N -0.164 108.686 108.800 0.084 0.000 2.402 46 G HA2 -0.254 3.839 3.960 0.221 0.000 0.216 46 G HA3 -0.254 3.839 3.960 0.221 0.000 0.216 46 G C 1.499 176.528 174.900 0.216 0.000 1.162 46 G CA 0.120 45.350 45.100 0.217 0.000 0.777 46 G HN 0.209 nan 8.290 nan 0.000 0.539 47 F N 1.586 121.474 119.950 -0.103 0.000 2.134 47 F HA 0.024 4.684 4.527 0.223 0.000 0.299 47 F C 2.690 178.324 175.800 -0.276 0.000 1.097 47 F CA 1.674 59.554 58.000 -0.201 0.000 1.264 47 F CB -0.093 38.645 39.000 -0.437 0.000 1.001 47 F HN 0.031 nan 8.300 nan 0.000 0.479 48 K N 0.108 120.318 120.400 -0.318 0.000 2.074 48 K HA -0.211 4.242 4.320 0.221 0.000 0.209 48 K C 2.163 178.741 176.600 -0.038 0.000 1.048 48 K CA 1.845 57.945 56.287 -0.310 0.000 0.926 48 K CB -0.503 31.810 32.500 -0.311 0.000 0.713 48 K HN 0.340 nan 8.250 nan 0.000 0.444 49 L N 0.670 121.907 121.223 0.023 0.000 2.093 49 L HA -0.170 4.303 4.340 0.221 0.000 0.208 49 L C 2.445 179.316 176.870 0.002 0.000 1.085 49 L CA 1.006 55.893 54.840 0.079 0.000 0.755 49 L CB -0.469 41.637 42.059 0.078 0.000 0.904 49 L HN 0.164 nan 8.230 nan 0.000 0.435 50 V N -2.991 116.892 119.914 -0.051 0.000 2.427 50 V HA -0.243 4.010 4.120 0.221 0.000 0.248 50 V C 2.430 178.399 176.094 -0.208 0.000 1.051 50 V CA 1.189 63.449 62.300 -0.067 0.000 1.048 50 V CB -0.391 31.473 31.823 0.069 0.000 0.666 50 V HN 0.291 nan 8.190 nan 0.000 0.456 51 M N 1.049 120.419 119.600 -0.384 0.000 2.132 51 M HA 0.007 4.620 4.480 0.221 0.000 0.263 51 M C 2.569 178.762 176.300 -0.177 0.000 1.065 51 M CA 2.243 57.311 55.300 -0.386 0.000 1.122 51 M CB -1.608 30.710 32.600 -0.471 0.000 1.365 51 M HN 0.569 nan 8.290 nan 0.000 0.411 52 A N 0.144 122.930 122.820 -0.056 0.000 1.902 52 A HA -0.134 4.319 4.320 0.221 0.000 0.217 52 A C 2.503 180.112 177.584 0.042 0.000 1.181 52 A CA 2.198 54.220 52.037 -0.025 0.000 0.623 52 A CB -0.843 18.174 19.000 0.028 0.000 0.818 52 A HN 0.489 nan 8.150 nan 0.000 0.443 53 S N 0.060 115.802 115.700 0.069 0.000 2.353 53 S HA -0.161 4.442 4.470 0.221 0.000 0.222 53 S C 1.841 176.440 174.600 -0.001 0.000 1.035 53 S CA 1.646 59.909 58.200 0.104 0.000 1.025 53 S CB -0.560 62.670 63.200 0.050 0.000 0.902 53 S HN 0.507 nan 8.310 nan 0.000 0.440 54 L N -0.081 121.082 121.223 -0.101 0.000 2.042 54 L HA -0.163 4.309 4.340 0.221 0.000 0.210 54 L C 2.374 179.220 176.870 -0.040 0.000 1.076 54 L CA 1.651 56.404 54.840 -0.144 0.000 0.749 54 L CB -0.648 41.180 42.059 -0.386 0.000 0.893 54 L HN 0.348 nan 8.230 nan 0.000 0.432 55 Y N 0.640 120.826 120.300 -0.191 0.000 2.097 55 Y HA -0.352 4.333 4.550 0.226 0.000 0.282 55 Y C 2.621 178.430 175.900 -0.152 0.000 1.152 55 Y CA 2.070 60.062 58.100 -0.180 0.000 1.136 55 Y CB -0.591 37.696 38.460 -0.289 0.000 0.975 55 Y HN 0.197 nan 8.280 nan 0.000 0.498 56 H N -0.470 118.498 119.070 -0.170 0.000 2.352 56 H HA -0.178 4.510 4.556 0.219 0.000 0.299 56 H C 2.278 177.407 175.328 -0.332 0.000 1.097 56 H CA 2.065 57.937 56.048 -0.293 0.000 1.311 56 H CB -0.271 29.445 29.762 -0.078 0.000 1.377 56 H HN 0.360 nan 8.280 nan 0.000 0.504 57 I N -0.324 120.103 120.570 -0.239 0.000 2.142 57 I HA -0.316 3.987 4.170 0.221 0.000 0.240 57 I C 1.676 177.498 176.117 -0.492 0.000 1.078 57 I CA 1.398 62.380 61.300 -0.530 0.000 1.343 57 I CB -0.293 37.221 38.000 -0.810 0.000 1.046 57 I HN 0.241 nan 8.210 nan 0.000 0.405 58 Y N 0.018 120.140 120.300 -0.297 0.000 2.293 58 Y HA -0.149 4.535 4.550 0.223 0.000 0.291 58 Y C 2.475 178.256 175.900 -0.198 0.000 1.137 58 Y CA 0.923 58.901 58.100 -0.203 0.000 1.202 58 Y CB -0.655 37.746 38.460 -0.098 0.000 0.990 58 Y HN -0.088 nan 8.280 nan 0.000 0.537 59 V N -0.277 119.521 119.914 -0.193 0.000 2.287 59 V HA -0.380 3.873 4.120 0.221 0.000 0.248 59 V C 2.464 178.484 176.094 -0.123 0.000 1.053 59 V CA 1.934 64.113 62.300 -0.201 0.000 1.027 59 V CB -1.288 30.292 31.823 -0.404 0.000 0.646 59 V HN 0.469 nan 8.190 nan 0.000 0.447 60 A N -0.409 122.285 122.820 -0.209 0.000 1.873 60 A HA -0.150 4.303 4.320 0.221 0.000 0.215 60 A C 2.141 179.539 177.584 -0.311 0.000 1.186 60 A CA 1.905 53.742 52.037 -0.333 0.000 0.616 60 A CB -0.574 18.106 19.000 -0.533 0.000 0.823 60 A HN 0.453 nan 8.150 nan 0.000 0.442 61 L N 0.241 121.304 121.223 -0.267 0.000 2.046 61 L HA -0.155 4.318 4.340 0.221 0.000 0.208 61 L C 2.075 178.937 176.870 -0.012 0.000 1.077 61 L CA 2.500 57.237 54.840 -0.172 0.000 0.747 61 L CB -0.616 41.316 42.059 -0.212 0.000 0.896 61 L HN 0.522 nan 8.230 nan 0.000 0.432 62 E N -0.818 119.428 120.200 0.077 0.000 2.208 62 E HA -0.234 4.249 4.350 0.221 0.000 0.193 62 E C 1.966 178.623 176.600 0.095 0.000 0.988 62 E CA 0.925 57.425 56.400 0.166 0.000 0.828 62 E CB -0.049 29.792 29.700 0.236 0.000 0.763 62 E HN 0.664 nan 8.360 nan 0.000 0.478 63 E N 1.103 121.332 120.200 0.049 0.000 2.077 63 E HA -0.216 4.266 4.350 0.221 0.000 0.193 63 E C 1.682 178.300 176.600 0.030 0.000 0.989 63 E CA 0.956 57.390 56.400 0.058 0.000 0.800 63 E CB 0.227 29.993 29.700 0.111 0.000 0.746 63 E HN 0.095 nan 8.360 nan 0.000 0.452 64 E N 0.388 120.581 120.200 -0.011 0.000 2.216 64 E HA -0.087 4.396 4.350 0.221 0.000 0.192 64 E C 2.193 178.706 176.600 -0.146 0.000 0.988 64 E CA 0.489 56.855 56.400 -0.058 0.000 0.834 64 E CB -0.041 29.604 29.700 -0.093 0.000 0.772 64 E HN 0.467 nan 8.360 nan 0.000 0.479 65 I N 1.298 121.785 120.570 -0.138 0.000 2.252 65 I HA -0.217 4.086 4.170 0.221 0.000 0.245 65 I C 2.255 178.305 176.117 -0.111 0.000 1.102 65 I CA 0.935 62.089 61.300 -0.243 0.000 1.385 65 I CB -0.114 37.896 38.000 0.016 0.000 1.064 65 I HN -0.031 nan 8.210 nan 0.000 0.414 66 E N 0.658 120.864 120.200 0.009 0.000 2.110 66 E HA -0.248 4.235 4.350 0.221 0.000 0.193 66 E C 2.155 178.708 176.600 -0.078 0.000 0.988 66 E CA 0.981 57.378 56.400 -0.005 0.000 0.804 66 E CB -0.369 29.362 29.700 0.052 0.000 0.745 66 E HN 0.411 nan 8.360 nan 0.000 0.458 67 R N 0.712 121.173 120.500 -0.066 0.000 2.105 67 R HA -0.107 4.366 4.340 0.221 0.000 0.239 67 R C 0.789 177.034 176.300 -0.091 0.000 1.135 67 R CA 1.651 57.712 56.100 -0.064 0.000 0.967 67 R CB -0.034 30.241 30.300 -0.041 0.000 0.861 67 R HN 0.085 nan 8.270 nan 0.000 0.442 68 N N -0.188 118.430 118.700 -0.138 0.000 2.214 68 N HA 0.005 4.878 4.740 0.221 0.000 0.214 68 N C 0.642 176.089 175.510 -0.105 0.000 1.132 68 N CA -0.162 52.819 53.050 -0.115 0.000 0.856 68 N CB 0.715 39.117 38.487 -0.141 0.000 1.020 68 N HN 0.285 nan 8.380 nan 0.000 0.509 69 K N 0.957 121.221 120.400 -0.227 0.000 2.209 69 K HA -0.083 4.370 4.320 0.221 0.000 0.204 69 K C 0.841 177.291 176.600 -0.251 0.000 1.048 69 K CA 1.283 57.318 56.287 -0.419 0.000 0.940 69 K CB 0.071 31.946 32.500 -1.042 0.000 0.729 69 K HN 0.237 nan 8.250 nan 0.000 0.451 70 E N 1.022 121.132 120.200 -0.150 0.000 2.474 70 E HA 0.072 4.555 4.350 0.221 0.000 0.195 70 E C -0.295 176.289 176.600 -0.026 0.000 1.039 70 E CA -0.350 56.002 56.400 -0.081 0.000 0.881 70 E CB 0.756 30.414 29.700 -0.070 0.000 0.970 70 E HN 0.183 nan 8.360 nan 0.000 0.486 71 S N 1.397 117.099 115.700 0.003 0.000 2.565 71 S HA 0.097 4.700 4.470 0.221 0.000 0.276 71 S C -1.799 172.830 174.600 0.048 0.000 1.326 71 S CA -1.605 56.614 58.200 0.031 0.000 1.045 71 S CB 0.778 64.009 63.200 0.052 0.000 0.918 71 S HN -0.123 nan 8.310 nan 0.000 0.505 72 P HA -0.043 nan 4.420 nan 0.000 0.226 72 P C 1.184 178.505 177.300 0.035 0.000 1.153 72 P CA 0.568 63.681 63.100 0.022 0.000 0.777 72 P CB -0.200 31.506 31.700 0.011 0.000 0.794 73 V N -5.997 113.958 119.914 0.068 0.000 3.461 73 V HA 0.083 4.336 4.120 0.221 0.000 0.267 73 V C 1.443 177.635 176.094 0.164 0.000 1.186 73 V CA 1.224 63.579 62.300 0.092 0.000 1.154 73 V CB -1.163 30.721 31.823 0.102 0.000 0.802 73 V HN -0.007 nan 8.190 nan 0.000 0.474 74 F N -0.104 119.857 119.950 0.018 0.000 2.767 74 F HA 0.611 5.196 4.527 0.097 0.000 0.329 74 F C 2.248 178.068 175.800 0.033 0.000 0.912 74 F CA 0.469 58.495 58.000 0.044 0.000 1.115 74 F CB 0.086 39.123 39.000 0.062 0.000 0.936 74 F HN 0.071 nan 8.300 nan 0.000 0.624 75 A N 1.537 124.411 122.820 0.090 0.000 1.927 75 A HA -0.171 4.282 4.320 0.221 0.000 0.220 75 A C -0.492 177.038 177.584 -0.089 0.000 1.185 75 A CA 2.323 54.377 52.037 0.028 0.000 0.639 75 A CB -2.130 16.872 19.000 0.003 0.000 0.820 75 A HN 0.358 nan 8.150 nan 0.000 0.451 76 P HA -0.091 nan 4.420 nan 0.000 0.221 76 P C 0.972 178.109 177.300 -0.272 0.000 1.145 76 P CA 1.663 64.653 63.100 -0.183 0.000 0.795 76 P CB -0.127 31.483 31.700 -0.150 0.000 0.775 77 V N -6.218 113.458 119.914 -0.397 0.000 3.177 77 V HA 0.240 4.493 4.120 0.221 0.000 0.342 77 V C 0.098 176.104 176.094 -0.148 0.000 1.379 77 V CA -0.804 61.275 62.300 -0.368 0.000 1.191 77 V CB -1.565 29.866 31.823 -0.655 0.000 1.167 77 V HN -0.077 nan 8.190 nan 0.000 0.471 78 Y N 1.941 122.043 120.300 -0.329 0.000 2.539 78 Y HA 0.611 5.288 4.550 0.212 0.000 0.352 78 Y C -0.653 175.079 175.900 -0.280 0.000 1.004 78 Y CA -1.701 56.383 58.100 -0.027 0.000 1.278 78 Y CB 0.413 38.919 38.460 0.077 0.000 1.136 78 Y HN 0.286 nan 8.280 nan 0.000 0.528 79 F N 8.879 128.767 119.950 -0.104 0.000 2.584 79 F HA 0.326 4.979 4.527 0.212 0.000 0.328 79 F C -1.771 173.882 175.800 -0.244 0.000 1.407 79 F CA -2.008 55.923 58.000 -0.115 0.000 1.145 79 F CB 0.850 39.979 39.000 0.214 0.000 1.440 79 F HN 0.387 nan 8.300 nan 0.000 0.580 80 P HA -0.162 nan 4.420 nan 0.000 0.216 80 P C 1.304 178.618 177.300 0.024 0.000 1.153 80 P CA 1.560 64.535 63.100 -0.209 0.000 0.848 80 P CB 0.542 32.035 31.700 -0.345 0.000 0.787 81 E N 0.245 120.456 120.200 0.018 0.000 2.106 81 E HA -0.154 4.329 4.350 0.221 0.000 0.192 81 E C 1.931 178.602 176.600 0.119 0.000 0.984 81 E CA 1.119 57.594 56.400 0.125 0.000 0.806 81 E CB -0.395 29.342 29.700 0.062 0.000 0.750 81 E HN 0.346 nan 8.360 nan 0.000 0.458 82 E N 0.103 120.308 120.200 0.008 0.000 2.152 82 E HA 0.003 4.486 4.350 0.221 0.000 0.192 82 E C 1.911 178.373 176.600 -0.230 0.000 0.983 82 E CA 0.605 56.889 56.400 -0.192 0.000 0.818 82 E CB 0.087 29.534 29.700 -0.421 0.000 0.758 82 E HN 0.173 nan 8.360 nan 0.000 0.467 83 L N 0.221 121.346 121.223 -0.163 0.000 2.717 83 L HA 0.122 4.595 4.340 0.221 0.000 0.239 83 L C 0.577 177.423 176.870 -0.039 0.000 1.086 83 L CA -0.302 54.413 54.840 -0.208 0.000 0.897 83 L CB -0.024 41.603 42.059 -0.719 0.000 1.214 83 L HN 0.276 nan 8.230 nan 0.000 0.508 84 H N 0.662 119.704 119.070 -0.047 0.000 3.001 84 H HA 0.054 4.741 4.556 0.219 0.000 0.334 84 H C 0.047 175.348 175.328 -0.046 0.000 1.034 84 H CA 0.144 56.214 56.048 0.037 0.000 1.420 84 H CB 0.892 30.674 29.762 0.032 0.000 1.405 84 H HN 0.092 nan 8.280 nan 0.000 0.593 85 R N 2.809 123.262 120.500 -0.078 0.000 2.419 85 R HA 0.019 4.492 4.340 0.221 0.000 0.235 85 R C 2.063 178.284 176.300 -0.132 0.000 0.899 85 R CA 0.047 55.949 56.100 -0.330 0.000 1.048 85 R CB -0.005 29.841 30.300 -0.756 0.000 1.182 85 R HN 0.696 nan 8.270 nan 0.000 0.544 86 K N 1.470 121.899 120.400 0.049 0.000 2.032 86 K HA -0.095 4.358 4.320 0.221 0.000 0.209 86 K C 1.848 178.532 176.600 0.140 0.000 1.048 86 K CA 1.754 58.112 56.287 0.118 0.000 0.927 86 K CB -0.009 32.578 32.500 0.146 0.000 0.712 86 K HN 0.064 nan 8.250 nan 0.000 0.441 87 A N 0.938 123.849 122.820 0.152 0.000 1.933 87 A HA -0.089 4.364 4.320 0.221 0.000 0.218 87 A C 2.325 179.923 177.584 0.024 0.000 1.175 87 A CA 1.841 53.951 52.037 0.121 0.000 0.628 87 A CB -0.777 18.331 19.000 0.181 0.000 0.814 87 A HN 0.522 nan 8.150 nan 0.000 0.444 88 A N -0.369 122.419 122.820 -0.054 0.000 1.902 88 A HA -0.029 4.424 4.320 0.221 0.000 0.217 88 A C 2.147 179.704 177.584 -0.045 0.000 1.181 88 A CA 1.500 53.483 52.037 -0.089 0.000 0.623 88 A CB -0.541 18.340 19.000 -0.198 0.000 0.818 88 A HN 0.469 nan 8.150 nan 0.000 0.443 89 L N -0.872 120.338 121.223 -0.021 0.000 2.156 89 L HA -0.157 4.316 4.340 0.221 0.000 0.208 89 L C 2.530 179.278 176.870 -0.203 0.000 1.095 89 L CA 1.268 56.078 54.840 -0.050 0.000 0.770 89 L CB -0.466 41.607 42.059 0.023 0.000 0.914 89 L HN 0.461 nan 8.230 nan 0.000 0.439 90 E N -0.433 119.673 120.200 -0.155 0.000 2.058 90 E HA -0.254 4.229 4.350 0.221 0.000 0.194 90 E C 2.267 178.625 176.600 -0.402 0.000 0.997 90 E CA 1.089 57.260 56.400 -0.381 0.000 0.801 90 E CB -0.056 29.672 29.700 0.045 0.000 0.746 90 E HN 0.425 nan 8.360 nan 0.000 0.450 91 Q N 0.808 120.511 119.800 -0.162 0.000 2.077 91 Q HA -0.210 4.263 4.340 0.221 0.000 0.206 91 Q C 1.832 177.760 176.000 -0.119 0.000 0.989 91 Q CA 1.393 57.131 55.803 -0.110 0.000 0.853 91 Q CB -0.345 28.361 28.738 -0.053 0.000 0.907 91 Q HN 0.328 nan 8.270 nan 0.000 0.418 92 D N 0.358 120.711 120.400 -0.077 0.000 2.117 92 D HA -0.076 4.697 4.640 0.221 0.000 0.198 92 D C 2.129 178.511 176.300 0.136 0.000 0.982 92 D CA 0.691 54.752 54.000 0.102 0.000 0.828 92 D CB -0.166 40.766 40.800 0.221 0.000 0.967 92 D HN 0.189 nan 8.370 nan 0.000 0.464 93 L N 0.500 121.584 121.223 -0.233 0.000 2.156 93 L HA -0.043 4.430 4.340 0.221 0.000 0.208 93 L C 2.439 179.077 176.870 -0.386 0.000 1.095 93 L CA 0.687 55.345 54.840 -0.304 0.000 0.770 93 L CB -0.316 41.217 42.059 -0.876 0.000 0.914 93 L HN -0.035 nan 8.230 nan 0.000 0.439 94 A N -0.002 122.425 122.820 -0.656 0.000 1.972 94 A HA -0.271 4.181 4.320 0.221 0.000 0.219 94 A C 2.124 179.719 177.584 0.018 0.000 1.169 94 A CA 1.521 53.431 52.037 -0.212 0.000 0.635 94 A CB -0.680 18.280 19.000 -0.067 0.000 0.810 94 A HN 0.429 nan 8.150 nan 0.000 0.446 95 F N -1.070 118.790 119.950 -0.150 0.000 2.098 95 F HA -0.088 4.572 4.527 0.221 0.000 0.294 95 F C 1.920 177.599 175.800 -0.202 0.000 1.107 95 F CA 1.492 59.355 58.000 -0.229 0.000 1.234 95 F CB -0.532 38.221 39.000 -0.412 0.000 1.002 95 F HN 0.353 nan 8.300 nan 0.000 0.472 96 W N -1.621 119.620 121.300 -0.098 0.000 2.436 96 W HA -0.104 4.688 4.660 0.221 0.000 0.284 96 W C 1.445 177.779 176.519 -0.308 0.000 1.225 96 W CA 0.937 58.127 57.345 -0.259 0.000 1.271 96 W CB -0.379 29.065 29.460 -0.026 0.000 1.114 96 W HN 0.038 nan 8.180 nan 0.000 0.559 97 Y N -0.597 119.779 120.300 0.126 0.000 2.500 97 Y HA 0.408 5.091 4.550 0.221 0.000 0.246 97 Y C 1.282 177.251 175.900 0.114 0.000 1.146 97 Y CA 0.266 58.446 58.100 0.134 0.000 1.230 97 Y CB 0.442 39.023 38.460 0.202 0.000 1.214 97 Y HN -0.095 nan 8.280 nan 0.000 0.526 98 G N 1.022 109.933 108.800 0.186 0.000 2.757 98 G HA2 -0.214 3.879 3.960 0.221 0.000 0.638 98 G HA3 -0.214 3.879 3.960 0.221 0.000 0.638 98 G C -2.078 172.981 174.900 0.264 0.000 1.344 98 G CA -0.530 44.658 45.100 0.146 0.000 0.855 98 G HN -0.003 nan 8.290 nan 0.000 0.537 99 P HA -0.041 nan 4.420 nan 0.000 0.220 99 P C 1.307 178.699 177.300 0.153 0.000 1.148 99 P CA 1.207 64.428 63.100 0.201 0.000 0.803 99 P CB 0.016 31.778 31.700 0.103 0.000 0.782 100 R N -0.171 120.391 120.500 0.102 0.000 2.568 100 R HA 0.078 4.551 4.340 0.221 0.000 0.288 100 R C 1.843 178.122 176.300 -0.035 0.000 1.077 100 R CA -0.269 55.821 56.100 -0.018 0.000 1.102 100 R CB -0.614 29.684 30.300 -0.003 0.000 1.278 100 R HN 0.396 nan 8.270 nan 0.000 0.560 101 W N 0.729 122.026 121.300 -0.004 0.000 2.308 101 W HA -0.256 4.535 4.660 0.219 0.000 0.301 101 W C 0.712 177.138 176.519 -0.154 0.000 1.220 101 W CA 0.763 58.078 57.345 -0.050 0.000 1.240 101 W CB -0.661 28.777 29.460 -0.036 0.000 1.142 101 W HN 0.138 nan 8.180 nan 0.000 0.521 102 Q N 1.083 120.326 119.800 -0.928 0.000 2.170 102 Q HA -0.166 4.306 4.340 0.221 0.000 0.203 102 Q C 1.864 177.659 176.000 -0.342 0.000 0.976 102 Q CA 1.963 57.279 55.803 -0.811 0.000 0.858 102 Q CB -0.396 27.776 28.738 -0.944 0.000 0.907 102 Q HN 0.612 nan 8.270 nan 0.000 0.433 103 E N -0.146 119.905 120.200 -0.248 0.000 2.481 103 E HA -0.062 4.421 4.350 0.221 0.000 0.195 103 E C 1.720 178.286 176.600 -0.056 0.000 1.047 103 E CA 0.716 57.042 56.400 -0.123 0.000 0.867 103 E CB 0.446 30.091 29.700 -0.091 0.000 0.858 103 E HN 0.252 nan 8.360 nan 0.000 0.513 104 V N -1.536 118.349 119.914 -0.048 0.000 3.562 104 V HA 0.209 4.462 4.120 0.221 0.000 0.270 104 V C 0.878 176.940 176.094 -0.054 0.000 1.418 104 V CA -0.549 61.757 62.300 0.010 0.000 1.033 104 V CB -0.476 31.410 31.823 0.105 0.000 0.820 104 V HN 0.132 nan 8.190 nan 0.000 0.441 105 I N 1.472 121.912 120.570 -0.218 0.000 2.752 105 I HA 0.394 4.696 4.170 0.221 0.000 0.287 105 I C -1.744 174.358 176.117 -0.025 0.000 1.188 105 I CA -1.372 59.699 61.300 -0.382 0.000 1.427 105 I CB -0.202 37.562 38.000 -0.393 0.000 1.365 105 I HN 0.074 nan 8.210 nan 0.000 0.585 106 P HA 0.125 nan 4.420 nan 0.000 0.277 106 P C -1.429 176.050 177.300 0.298 0.000 1.240 106 P CA 0.057 63.248 63.100 0.152 0.000 0.798 106 P CB 0.642 32.425 31.700 0.139 0.000 0.979 107 Y N 1.529 121.834 120.300 0.009 0.000 2.535 107 Y HA 0.282 4.964 4.550 0.219 0.000 0.341 107 Y C -0.230 175.599 175.900 -0.118 0.000 1.041 107 Y CA -0.841 57.147 58.100 -0.186 0.000 1.307 107 Y CB 0.318 38.581 38.460 -0.329 0.000 1.095 107 Y HN 0.383 nan 8.280 nan 0.000 0.534 108 T N 2.593 117.056 114.554 -0.151 0.000 2.902 108 T HA 0.398 4.881 4.350 0.221 0.000 0.280 108 T C -2.030 172.492 174.700 -0.297 0.000 0.992 108 T CA -2.131 59.867 62.100 -0.171 0.000 1.015 108 T CB 1.905 70.740 68.868 -0.056 0.000 1.044 108 T HN 0.251 nan 8.240 nan 0.000 0.520 109 P HA -0.088 nan 4.420 nan 0.000 0.216 109 P C 1.582 178.788 177.300 -0.157 0.000 1.153 109 P CA 1.653 64.638 63.100 -0.193 0.000 0.858 109 P CB -0.282 31.349 31.700 -0.115 0.000 0.789 110 A N -1.389 121.367 122.820 -0.106 0.000 1.930 110 A HA -0.152 4.300 4.320 0.221 0.000 0.217 110 A C 2.142 179.701 177.584 -0.041 0.000 1.175 110 A CA 1.598 53.594 52.037 -0.068 0.000 0.627 110 A CB -1.326 17.643 19.000 -0.052 0.000 0.815 110 A HN 0.110 nan 8.150 nan 0.000 0.443 111 M N -0.896 118.669 119.600 -0.058 0.000 2.086 111 M HA -0.238 4.375 4.480 0.221 0.000 0.261 111 M C 2.391 178.670 176.300 -0.036 0.000 1.067 111 M CA 1.841 57.143 55.300 0.003 0.000 1.116 111 M CB -0.505 32.134 32.600 0.064 0.000 1.348 111 M HN 0.454 nan 8.290 nan 0.000 0.407 112 Q N -0.282 119.334 119.800 -0.307 0.000 2.124 112 Q HA -0.194 4.278 4.340 0.221 0.000 0.202 112 Q C 2.127 178.089 176.000 -0.063 0.000 0.977 112 Q CA 1.479 57.108 55.803 -0.290 0.000 0.850 112 Q CB -0.260 28.183 28.738 -0.493 0.000 0.901 112 Q HN 0.408 nan 8.270 nan 0.000 0.429 113 R N -0.468 119.999 120.500 -0.055 0.000 2.091 113 R HA -0.212 4.261 4.340 0.221 0.000 0.238 113 R C 2.145 178.481 176.300 0.059 0.000 1.136 113 R CA 1.376 57.469 56.100 -0.011 0.000 0.959 113 R CB -0.244 30.035 30.300 -0.034 0.000 0.856 113 R HN 0.272 nan 8.270 nan 0.000 0.437 114 Y N 0.469 120.724 120.300 -0.075 0.000 2.163 114 Y HA -0.152 4.525 4.550 0.211 0.000 0.288 114 Y C 2.060 177.898 175.900 -0.104 0.000 1.136 114 Y CA 1.131 59.181 58.100 -0.084 0.000 1.147 114 Y CB -0.610 37.792 38.460 -0.097 0.000 0.987 114 Y HN -0.141 nan 8.280 nan 0.000 0.509 115 V N 1.034 121.002 119.914 0.090 0.000 2.332 115 V HA -0.334 3.918 4.120 0.221 0.000 0.248 115 V C 2.495 178.600 176.094 0.018 0.000 1.055 115 V CA 2.359 64.647 62.300 -0.020 0.000 1.038 115 V CB -0.734 31.157 31.823 0.113 0.000 0.651 115 V HN 0.347 nan 8.190 nan 0.000 0.450 116 K N 0.335 120.784 120.400 0.083 0.000 2.063 116 K HA -0.277 4.176 4.320 0.221 0.000 0.208 116 K C 2.326 178.955 176.600 0.048 0.000 1.048 116 K CA 1.987 58.328 56.287 0.089 0.000 0.928 116 K CB -0.163 32.368 32.500 0.052 0.000 0.713 116 K HN 0.254 nan 8.250 nan 0.000 0.442 117 R N 1.071 121.583 120.500 0.020 0.000 2.092 117 R HA 0.008 4.481 4.340 0.221 0.000 0.231 117 R C 2.179 178.411 176.300 -0.114 0.000 1.119 117 R CA 1.267 57.359 56.100 -0.012 0.000 0.970 117 R CB -0.601 29.707 30.300 0.013 0.000 0.864 117 R HN 0.305 nan 8.270 nan 0.000 0.440 118 L N -0.342 120.757 121.223 -0.206 0.000 2.042 118 L HA -0.226 4.246 4.340 0.221 0.000 0.210 118 L C 2.339 179.055 176.870 -0.257 0.000 1.076 118 L CA 1.426 56.042 54.840 -0.372 0.000 0.749 118 L CB -0.571 41.228 42.059 -0.433 0.000 0.893 118 L HN 0.367 nan 8.230 nan 0.000 0.432 119 H N -0.208 118.811 119.070 -0.084 0.000 2.395 119 H HA -0.091 4.599 4.556 0.224 0.000 0.299 119 H C 2.161 177.463 175.328 -0.044 0.000 1.070 119 H CA 1.188 57.201 56.048 -0.059 0.000 1.356 119 H CB 0.060 29.799 29.762 -0.039 0.000 1.401 119 H HN 0.449 nan 8.280 nan 0.000 0.524 120 E N 0.197 120.442 120.200 0.075 0.000 2.077 120 E HA -0.107 4.375 4.350 0.221 0.000 0.193 120 E C 2.403 179.020 176.600 0.028 0.000 0.989 120 E CA 1.029 57.456 56.400 0.044 0.000 0.800 120 E CB 0.088 29.808 29.700 0.033 0.000 0.746 120 E HN 0.095 nan 8.360 nan 0.000 0.452 121 V N 0.744 120.660 119.914 0.004 0.000 2.295 121 V HA -0.203 4.049 4.120 0.221 0.000 0.246 121 V C 2.326 178.428 176.094 0.015 0.000 1.049 121 V CA 2.086 64.398 62.300 0.019 0.000 1.024 121 V CB -0.879 30.955 31.823 0.018 0.000 0.648 121 V HN 0.440 nan 8.190 nan 0.000 0.447 122 G N -0.631 108.162 108.800 -0.012 0.000 2.422 122 G HA2 -0.179 3.913 3.960 0.221 0.000 0.218 122 G HA3 -0.179 3.913 3.960 0.221 0.000 0.218 122 G C 1.743 176.646 174.900 0.005 0.000 1.140 122 G CA 0.364 45.454 45.100 -0.017 0.000 0.775 122 G HN 0.412 nan 8.290 nan 0.000 0.545 123 R N -0.303 120.211 120.500 0.024 0.000 2.140 123 R HA 0.031 4.504 4.340 0.221 0.000 0.213 123 R C 2.354 178.664 176.300 0.016 0.000 1.059 123 R CA 1.673 57.784 56.100 0.018 0.000 1.000 123 R CB -0.080 30.234 30.300 0.022 0.000 0.910 123 R HN 0.526 nan 8.270 nan 0.000 0.455 124 T N -3.162 111.405 114.554 0.021 0.000 2.986 124 T HA 0.184 4.666 4.350 0.221 0.000 0.264 124 T C 0.404 175.120 174.700 0.028 0.000 0.964 124 T CA -0.355 61.758 62.100 0.021 0.000 0.895 124 T CB 0.537 69.417 68.868 0.019 0.000 1.163 124 T HN 0.097 nan 8.240 nan 0.000 0.517 125 E N 2.222 122.443 120.200 0.036 0.000 4.129 125 E HA 0.219 4.702 4.350 0.221 0.000 0.222 125 E C -2.257 174.380 176.600 0.062 0.000 1.179 125 E CA -1.771 54.657 56.400 0.048 0.000 1.334 125 E CB 1.531 31.264 29.700 0.054 0.000 1.202 125 E HN 0.256 nan 8.360 nan 0.000 0.428 126 P HA -0.226 nan 4.420 nan 0.000 0.225 126 P C 1.199 178.566 177.300 0.112 0.000 1.148 126 P CA 1.094 64.233 63.100 0.064 0.000 0.779 126 P CB 0.306 32.030 31.700 0.039 0.000 0.780 127 E N 0.901 121.161 120.200 0.100 0.000 2.333 127 E HA -0.137 4.346 4.350 0.221 0.000 0.198 127 E C 1.632 178.311 176.600 0.133 0.000 1.007 127 E CA 0.889 57.355 56.400 0.110 0.000 0.845 127 E CB -0.997 28.747 29.700 0.072 0.000 0.766 127 E HN 0.354 nan 8.360 nan 0.000 0.507 128 L N 0.372 121.679 121.223 0.141 0.000 2.607 128 L HA 0.108 4.580 4.340 0.221 0.000 0.228 128 L C 2.174 179.196 176.870 0.253 0.000 1.123 128 L CA -0.229 54.711 54.840 0.166 0.000 0.890 128 L CB -0.129 42.020 42.059 0.150 0.000 1.103 128 L HN 0.066 nan 8.230 nan 0.000 0.468 129 L N -0.140 121.244 121.223 0.268 0.000 2.141 129 L HA -0.126 4.347 4.340 0.221 0.000 0.209 129 L C 2.354 179.524 176.870 0.499 0.000 1.094 129 L CA 1.371 56.404 54.840 0.323 0.000 0.763 129 L CB -0.308 41.833 42.059 0.136 0.000 0.908 129 L HN 0.043 nan 8.230 nan 0.000 0.437 130 V N -0.192 120.028 119.914 0.509 0.000 2.469 130 V HA -0.312 3.941 4.120 0.221 0.000 0.251 130 V C 2.567 178.879 176.094 0.363 0.000 1.064 130 V CA 1.831 64.390 62.300 0.431 0.000 1.066 130 V CB -0.575 31.361 31.823 0.188 0.000 0.667 130 V HN 0.589 nan 8.190 nan 0.000 0.461 131 A N -1.414 121.563 122.820 0.261 0.000 1.933 131 A HA -0.234 4.218 4.320 0.221 0.000 0.218 131 A C 2.097 179.789 177.584 0.180 0.000 1.175 131 A CA 1.829 53.969 52.037 0.173 0.000 0.628 131 A CB -0.806 18.213 19.000 0.033 0.000 0.814 131 A HN 0.761 nan 8.150 nan 0.000 0.444 132 H N -0.893 118.324 119.070 0.245 0.000 2.403 132 H HA 0.095 4.763 4.556 0.187 0.000 0.298 132 H C 2.530 177.970 175.328 0.187 0.000 1.059 132 H CA 1.206 57.359 56.048 0.176 0.000 1.363 132 H CB -0.156 29.678 29.762 0.121 0.000 1.410 132 H HN 0.538 nan 8.280 nan 0.000 0.528 133 A N 0.853 123.953 122.820 0.467 0.000 1.898 133 A HA -0.199 4.254 4.320 0.221 0.000 0.216 133 A C 2.249 180.155 177.584 0.538 0.000 1.181 133 A CA 1.228 53.599 52.037 0.557 0.000 0.620 133 A CB -0.963 18.584 19.000 0.913 0.000 0.819 133 A HN 0.465 nan 8.150 nan 0.000 0.442 134 Y N 1.307 121.856 120.300 0.414 0.000 2.053 134 Y HA -0.247 4.434 4.550 0.218 0.000 0.277 134 Y C 2.569 178.586 175.900 0.195 0.000 1.159 134 Y CA 2.592 60.897 58.100 0.340 0.000 1.125 134 Y CB -0.918 37.708 38.460 0.277 0.000 0.969 134 Y HN 0.272 nan 8.280 nan 0.000 0.492 135 T N 1.447 116.041 114.554 0.066 0.000 2.746 135 T HA -0.144 4.338 4.350 0.221 0.000 0.267 135 T C 1.976 176.540 174.700 -0.227 0.000 1.039 135 T CA 1.568 63.535 62.100 -0.223 0.000 1.142 135 T CB -0.135 68.621 68.868 -0.187 0.000 0.866 135 T HN 0.273 nan 8.240 nan 0.000 0.444 136 R N -0.250 120.177 120.500 -0.121 0.000 2.051 136 R HA 0.049 4.522 4.340 0.221 0.000 0.225 136 R C 2.353 178.656 176.300 0.005 0.000 1.155 136 R CA 1.253 57.274 56.100 -0.132 0.000 0.945 136 R CB -0.793 29.279 30.300 -0.381 0.000 0.840 136 R HN 0.426 nan 8.270 nan 0.000 0.432 137 Y N 0.600 120.983 120.300 0.139 0.000 2.220 137 Y HA -0.129 4.545 4.550 0.207 0.000 0.291 137 Y C 2.203 178.028 175.900 -0.125 0.000 1.129 137 Y CA 0.689 58.828 58.100 0.065 0.000 1.161 137 Y CB -0.532 37.930 38.460 0.003 0.000 0.997 137 Y HN -0.016 nan 8.280 nan 0.000 0.522 138 L N -0.418 120.784 121.223 -0.035 0.000 2.179 138 L HA 0.059 4.532 4.340 0.221 0.000 0.208 138 L C 2.375 179.187 176.870 -0.096 0.000 1.096 138 L CA 1.723 56.486 54.840 -0.129 0.000 0.779 138 L CB -1.102 40.876 42.059 -0.134 0.000 0.922 138 L HN 0.200 nan 8.230 nan 0.000 0.443 139 G N -1.151 107.590 108.800 -0.098 0.000 2.404 139 G HA2 -0.249 3.844 3.960 0.221 0.000 0.215 139 G HA3 -0.249 3.844 3.960 0.221 0.000 0.215 139 G C 1.233 176.189 174.900 0.094 0.000 1.174 139 G CA 0.825 45.930 45.100 0.008 0.000 0.780 139 G HN 0.356 nan 8.290 nan 0.000 0.537 140 D N -0.074 120.411 120.400 0.142 0.000 2.144 140 D HA -0.049 4.724 4.640 0.221 0.000 0.200 140 D C 2.345 178.757 176.300 0.187 0.000 0.978 140 D CA 0.311 54.450 54.000 0.232 0.000 0.833 140 D CB -0.194 40.812 40.800 0.343 0.000 0.961 140 D HN 0.233 nan 8.370 nan 0.000 0.470 141 L N 0.259 121.491 121.223 0.016 0.000 2.005 141 L HA -0.049 4.424 4.340 0.221 0.000 0.207 141 L C 2.222 179.068 176.870 -0.040 0.000 1.072 141 L CA 1.572 56.299 54.840 -0.188 0.000 0.744 141 L CB -0.716 41.045 42.059 -0.497 0.000 0.895 141 L HN -0.152 nan 8.230 nan 0.000 0.433 142 S N -0.935 114.760 115.700 -0.009 0.000 2.387 142 S HA -0.029 4.574 4.470 0.221 0.000 0.226 142 S C 1.676 176.317 174.600 0.068 0.000 1.026 142 S CA 1.046 59.259 58.200 0.021 0.000 0.972 142 S CB -0.415 62.798 63.200 0.020 0.000 0.814 142 S HN 0.674 nan 8.310 nan 0.000 0.477 143 G N -0.257 108.610 108.800 0.112 0.000 2.887 143 G HA2 0.233 4.326 3.960 0.221 0.000 0.211 143 G HA3 0.233 4.326 3.960 0.221 0.000 0.211 143 G C 1.273 176.278 174.900 0.175 0.000 1.152 143 G CA 0.526 45.714 45.100 0.146 0.000 0.769 143 G HN 0.522 nan 8.290 nan 0.000 0.541 144 G N 0.971 109.898 108.800 0.211 0.000 2.450 144 G HA2 -0.199 3.894 3.960 0.221 0.000 0.220 144 G HA3 -0.199 3.894 3.960 0.221 0.000 0.220 144 G C 1.710 176.739 174.900 0.215 0.000 1.130 144 G CA 1.220 46.508 45.100 0.314 0.000 0.760 144 G HN 0.423 nan 8.290 nan 0.000 0.557 145 Q N 0.166 120.045 119.800 0.131 0.000 2.002 145 Q HA -0.107 4.366 4.340 0.221 0.000 0.204 145 Q C 2.947 178.975 176.000 0.046 0.000 0.988 145 Q CA 1.959 57.806 55.803 0.074 0.000 0.843 145 Q CB -1.084 27.686 28.738 0.053 0.000 0.908 145 Q HN 0.548 nan 8.270 nan 0.000 0.420 146 V N -1.767 118.182 119.914 0.059 0.000 2.591 146 V HA -0.078 4.175 4.120 0.221 0.000 0.249 146 V C 1.823 177.939 176.094 0.036 0.000 1.053 146 V CA 1.154 63.479 62.300 0.042 0.000 1.068 146 V CB -0.519 31.334 31.823 0.051 0.000 0.689 146 V HN 0.334 nan 8.190 nan 0.000 0.462 147 L N 0.272 121.532 121.223 0.061 0.000 2.056 147 L HA -0.093 4.380 4.340 0.221 0.000 0.207 147 L C 2.831 179.650 176.870 -0.085 0.000 1.078 147 L CA 2.350 57.227 54.840 0.063 0.000 0.749 147 L CB -0.728 41.456 42.059 0.209 0.000 0.901 147 L HN 0.355 nan 8.230 nan 0.000 0.433 148 K N 1.148 121.367 120.400 -0.303 0.000 2.057 148 K HA -0.238 4.215 4.320 0.221 0.000 0.206 148 K C 2.224 178.666 176.600 -0.264 0.000 1.050 148 K CA 1.504 57.416 56.287 -0.624 0.000 0.935 148 K CB 0.072 32.261 32.500 -0.518 0.000 0.715 148 K HN 0.058 nan 8.250 nan 0.000 0.439 149 K N 1.518 121.843 120.400 -0.125 0.000 2.059 149 K HA -0.178 4.275 4.320 0.221 0.000 0.212 149 K C 1.820 178.376 176.600 -0.073 0.000 1.050 149 K CA 2.134 58.376 56.287 -0.075 0.000 0.927 149 K CB -0.359 32.122 32.500 -0.032 0.000 0.714 149 K HN 0.244 nan 8.250 nan 0.000 0.447 150 I N 0.672 121.221 120.570 -0.036 0.000 2.163 150 I HA -0.258 4.045 4.170 0.221 0.000 0.243 150 I C 2.589 178.642 176.117 -0.108 0.000 1.085 150 I CA 1.429 62.721 61.300 -0.014 0.000 1.347 150 I CB -0.946 37.133 38.000 0.132 0.000 1.044 150 I HN 0.393 nan 8.210 nan 0.000 0.408 151 A N 1.512 124.240 122.820 -0.154 0.000 1.855 151 A HA -0.235 4.218 4.320 0.221 0.000 0.215 151 A C 2.330 179.743 177.584 -0.285 0.000 1.191 151 A CA 1.703 53.532 52.037 -0.346 0.000 0.613 151 A CB -0.841 17.850 19.000 -0.516 0.000 0.829 151 A HN 0.615 nan 8.150 nan 0.000 0.442 152 Q N -0.523 119.153 119.800 -0.207 0.000 2.170 152 Q HA -0.160 4.313 4.340 0.221 0.000 0.203 152 Q C 1.351 177.284 176.000 -0.112 0.000 0.976 152 Q CA 1.316 57.035 55.803 -0.140 0.000 0.858 152 Q CB -0.318 28.357 28.738 -0.104 0.000 0.907 152 Q HN 0.387 nan 8.270 nan 0.000 0.433 153 K N 0.449 120.783 120.400 -0.111 0.000 2.365 153 K HA 0.167 4.620 4.320 0.221 0.000 0.197 153 K C 1.651 178.194 176.600 -0.097 0.000 1.042 153 K CA 0.953 57.189 56.287 -0.085 0.000 0.987 153 K CB 0.074 32.533 32.500 -0.068 0.000 0.779 153 K HN 0.285 nan 8.250 nan 0.000 0.484 154 A N 0.425 123.162 122.820 -0.139 0.000 1.956 154 A HA 0.056 4.509 4.320 0.221 0.000 0.212 154 A C 1.760 179.257 177.584 -0.145 0.000 1.188 154 A CA 0.412 52.356 52.037 -0.155 0.000 0.675 154 A CB -0.047 18.819 19.000 -0.224 0.000 0.845 154 A HN 0.084 nan 8.150 nan 0.000 0.455 155 L N -0.267 120.861 121.223 -0.159 0.000 2.492 155 L HA 0.087 4.560 4.340 0.221 0.000 0.223 155 L C 0.567 177.434 176.870 -0.005 0.000 1.132 155 L CA 1.277 56.067 54.840 -0.084 0.000 0.850 155 L CB -1.005 41.009 42.059 -0.074 0.000 0.966 155 L HN 0.610 nan 8.230 nan 0.000 0.454 156 D N -0.184 120.200 120.400 -0.027 0.000 2.723 156 D HA -0.204 4.569 4.640 0.221 0.000 0.236 156 D C 0.012 176.321 176.300 0.014 0.000 1.138 156 D CA 0.369 54.362 54.000 -0.011 0.000 0.676 156 D CB -0.895 39.899 40.800 -0.010 0.000 1.069 156 D HN 0.327 nan 8.370 nan 0.000 0.430 157 L N -2.137 119.097 121.223 0.018 0.000 2.467 157 L HA 0.546 5.018 4.340 0.221 0.000 0.270 157 L C -0.944 175.924 176.870 -0.003 0.000 1.205 157 L CA -1.635 53.225 54.840 0.034 0.000 0.828 157 L CB -0.528 41.534 42.059 0.006 0.000 1.101 157 L HN -0.051 nan 8.230 nan 0.000 0.479 158 P HA 0.046 nan 4.420 nan 0.000 0.274 158 P C -0.473 176.798 177.300 -0.048 0.000 1.264 158 P CA -0.485 62.613 63.100 -0.005 0.000 0.795 158 P CB 0.392 32.109 31.700 0.028 0.000 1.064 159 S N -0.280 115.393 115.700 -0.045 0.000 3.812 159 S HA 0.125 4.728 4.470 0.221 0.000 0.195 159 S C 1.003 175.554 174.600 -0.081 0.000 1.460 159 S CA -0.310 57.850 58.200 -0.066 0.000 1.052 159 S CB -1.021 62.150 63.200 -0.047 0.000 1.385 159 S HN 0.509 nan 8.310 nan 0.000 0.490 160 S N 0.392 116.016 115.700 -0.126 0.000 2.568 160 S HA 0.402 5.005 4.470 0.221 0.000 0.232 160 S C 1.375 175.864 174.600 -0.186 0.000 0.975 160 S CA 0.049 58.176 58.200 -0.121 0.000 0.949 160 S CB -0.007 63.156 63.200 -0.062 0.000 0.829 160 S HN 0.869 nan 8.310 nan 0.000 0.479 161 G N 1.476 110.153 108.800 -0.205 0.000 2.168 161 G HA2 -0.250 3.843 3.960 0.221 0.000 0.257 161 G HA3 -0.250 3.843 3.960 0.221 0.000 0.257 161 G C -0.262 174.491 174.900 -0.245 0.000 0.997 161 G CA 0.557 45.548 45.100 -0.181 0.000 0.708 161 G HN 0.815 nan 8.290 nan 0.000 0.520 162 E N -2.982 116.952 120.200 -0.443 0.000 2.454 162 E HA 0.648 5.131 4.350 0.221 0.000 0.279 162 E C 0.772 176.840 176.600 -0.886 0.000 1.029 162 E CA -0.832 55.260 56.400 -0.515 0.000 0.831 162 E CB 1.174 30.620 29.700 -0.423 0.000 1.405 162 E HN 1.445 nan 8.360 nan 0.000 0.463 163 G N -0.075 108.399 108.800 -0.543 0.000 2.253 163 G HA2 -0.222 3.871 3.960 0.221 0.000 0.209 163 G HA3 -0.222 3.871 3.960 0.221 0.000 0.209 163 G C 0.378 175.480 174.900 0.336 0.000 0.997 163 G CA 0.132 45.038 45.100 -0.324 0.000 0.640 163 G HN 0.354 nan 8.290 nan 0.000 0.496 164 L N 0.667 122.009 121.223 0.200 0.000 3.289 164 L HA 0.541 5.013 4.340 0.221 0.000 0.291 164 L C 2.294 179.346 176.870 0.303 0.000 1.279 164 L CA 0.420 55.520 54.840 0.434 0.000 1.025 164 L CB 0.533 42.816 42.059 0.374 0.000 1.413 164 L HN 0.258 nan 8.230 nan 0.000 0.593 165 A N 0.565 123.465 122.820 0.134 0.000 1.978 165 A HA -0.270 4.183 4.320 0.221 0.000 0.220 165 A C 1.971 179.515 177.584 -0.066 0.000 1.170 165 A CA 1.552 53.594 52.037 0.009 0.000 0.636 165 A CB -0.552 18.424 19.000 -0.040 0.000 0.810 165 A HN 0.500 nan 8.150 nan 0.000 0.448 166 F N -0.241 119.592 119.950 -0.195 0.000 2.192 166 F HA -0.194 4.463 4.527 0.217 0.000 0.301 166 F C 1.357 176.806 175.800 -0.584 0.000 1.079 166 F CA 1.468 59.185 58.000 -0.471 0.000 1.303 166 F CB -0.323 38.334 39.000 -0.571 0.000 1.024 166 F HN 0.214 nan 8.300 nan 0.000 0.494 167 F N -0.273 119.557 119.950 -0.199 0.000 2.797 167 F HA 0.160 4.821 4.527 0.223 0.000 0.302 167 F C 0.700 176.377 175.800 -0.205 0.000 1.130 167 F CA 0.321 58.199 58.000 -0.203 0.000 1.387 167 F CB -0.479 38.563 39.000 0.070 0.000 1.107 167 F HN -0.322 nan 8.300 nan 0.000 0.577 168 T N 0.367 114.813 114.554 -0.179 0.000 2.786 168 T HA 0.348 4.831 4.350 0.221 0.000 0.283 168 T C -0.772 173.725 174.700 -0.338 0.000 0.992 168 T CA -0.301 61.718 62.100 -0.134 0.000 0.954 168 T CB 0.648 69.478 68.868 -0.063 0.000 0.934 168 T HN -0.221 nan 8.240 nan 0.000 0.440 169 F N 5.338 125.164 119.950 -0.206 0.000 2.329 169 F HA 0.294 4.953 4.527 0.220 0.000 0.362 169 F C -1.138 174.540 175.800 -0.205 0.000 1.113 169 F CA -2.302 55.542 58.000 -0.259 0.000 1.212 169 F CB 1.166 39.982 39.000 -0.307 0.000 1.509 169 F HN 0.415 nan 8.300 nan 0.000 0.546 170 P HA -0.081 nan 4.420 nan 0.000 0.229 170 P C 0.067 177.341 177.300 -0.044 0.000 1.160 170 P CA 1.111 64.179 63.100 -0.053 0.000 0.777 170 P CB 0.225 31.883 31.700 -0.069 0.000 0.814 171 N N -0.420 118.246 118.700 -0.057 0.000 2.268 171 N HA 0.198 5.071 4.740 0.221 0.000 0.204 171 N C 0.106 175.553 175.510 -0.105 0.000 1.124 171 N CA -0.173 52.843 53.050 -0.056 0.000 0.838 171 N CB 0.140 38.607 38.487 -0.033 0.000 0.994 171 N HN 0.165 nan 8.380 nan 0.000 0.489 172 I N 0.798 121.289 120.570 -0.132 0.000 2.354 172 I HA 0.278 4.581 4.170 0.221 0.000 0.286 172 I C 0.787 176.857 176.117 -0.078 0.000 1.007 172 I CA -0.444 60.748 61.300 -0.180 0.000 1.167 172 I CB 1.656 39.438 38.000 -0.363 0.000 1.320 172 I HN 0.043 nan 8.210 nan 0.000 0.458 173 A N 3.989 126.786 122.820 -0.040 0.000 2.016 173 A HA 0.051 4.504 4.320 0.221 0.000 0.217 173 A C 1.121 178.698 177.584 -0.011 0.000 1.162 173 A CA 0.724 52.752 52.037 -0.016 0.000 0.662 173 A CB 0.156 19.155 19.000 -0.003 0.000 0.812 173 A HN 0.550 nan 8.150 nan 0.000 0.450 174 S N -1.623 114.074 115.700 -0.006 0.000 2.779 174 S HA 0.550 5.153 4.470 0.221 0.000 0.293 174 S C 0.682 175.287 174.600 0.008 0.000 1.150 174 S CA -0.026 58.175 58.200 0.002 0.000 1.057 174 S CB 1.252 64.459 63.200 0.013 0.000 1.021 174 S HN 0.673 nan 8.310 nan 0.000 0.485 175 A N 3.592 126.403 122.820 -0.014 0.000 1.972 175 A HA -0.029 4.423 4.320 0.221 0.000 0.219 175 A C 2.051 179.643 177.584 0.014 0.000 1.169 175 A CA 2.274 54.296 52.037 -0.024 0.000 0.635 175 A CB -1.223 17.745 19.000 -0.053 0.000 0.810 175 A HN 0.887 nan 8.150 nan 0.000 0.446 176 T N -1.149 113.410 114.554 0.007 0.000 2.737 176 T HA -0.104 4.379 4.350 0.221 0.000 0.265 176 T C 1.844 176.544 174.700 0.000 0.000 1.038 176 T CA 1.366 63.468 62.100 0.003 0.000 1.144 176 T CB -0.213 68.656 68.868 0.001 0.000 0.866 176 T HN 0.257 nan 8.240 nan 0.000 0.434 177 K N 1.087 121.491 120.400 0.007 0.000 2.032 177 K HA 0.106 4.559 4.320 0.221 0.000 0.209 177 K C 1.807 178.389 176.600 -0.030 0.000 1.048 177 K CA 0.887 57.171 56.287 -0.005 0.000 0.927 177 K CB -1.222 31.283 32.500 0.010 0.000 0.712 177 K HN 0.436 nan 8.250 nan 0.000 0.441 178 F N 2.066 121.944 119.950 -0.120 0.000 2.102 178 F HA -0.188 4.469 4.527 0.217 0.000 0.298 178 F C 1.769 177.477 175.800 -0.153 0.000 1.105 178 F CA 1.638 59.528 58.000 -0.184 0.000 1.239 178 F CB -0.012 38.835 39.000 -0.255 0.000 0.991 178 F HN -0.051 nan 8.300 nan 0.000 0.474 179 K N -0.157 120.200 120.400 -0.071 0.000 2.103 179 K HA -0.228 4.224 4.320 0.221 0.000 0.207 179 K C 2.026 178.561 176.600 -0.108 0.000 1.048 179 K CA 1.861 58.096 56.287 -0.087 0.000 0.930 179 K CB -0.316 32.178 32.500 -0.010 0.000 0.716 179 K HN 0.471 nan 8.250 nan 0.000 0.444 180 Q N 0.454 120.190 119.800 -0.108 0.000 2.079 180 Q HA -0.150 4.323 4.340 0.221 0.000 0.200 180 Q C 2.212 178.130 176.000 -0.138 0.000 0.974 180 Q CA 1.073 56.825 55.803 -0.085 0.000 0.840 180 Q CB -0.182 28.520 28.738 -0.060 0.000 0.898 180 Q HN 0.208 nan 8.270 nan 0.000 0.430 181 L N -0.415 120.659 121.223 -0.248 0.000 2.027 181 L HA -0.182 4.291 4.340 0.221 0.000 0.206 181 L C 2.138 178.813 176.870 -0.326 0.000 1.074 181 L CA 1.746 56.407 54.840 -0.297 0.000 0.745 181 L CB -0.710 41.100 42.059 -0.416 0.000 0.898 181 L HN 0.148 nan 8.230 nan 0.000 0.433 182 Y N 0.229 120.118 120.300 -0.685 0.000 2.224 182 Y HA -0.227 4.454 4.550 0.219 0.000 0.289 182 Y C 2.669 178.469 175.900 -0.167 0.000 1.146 182 Y CA 1.736 59.549 58.100 -0.479 0.000 1.182 182 Y CB -0.006 38.144 38.460 -0.516 0.000 0.983 182 Y HN 0.160 nan 8.280 nan 0.000 0.524 183 R N -1.075 119.424 120.500 -0.002 0.000 2.096 183 R HA -0.171 4.302 4.340 0.221 0.000 0.235 183 R C 2.649 178.910 176.300 -0.066 0.000 1.127 183 R CA 1.276 57.377 56.100 0.003 0.000 0.968 183 R CB -0.587 29.735 30.300 0.037 0.000 0.861 183 R HN 0.232 nan 8.270 nan 0.000 0.440 184 S N 0.490 116.142 115.700 -0.079 0.000 2.370 184 S HA -0.131 4.472 4.470 0.221 0.000 0.226 184 S C 1.980 176.531 174.600 -0.082 0.000 1.033 184 S CA 1.088 59.246 58.200 -0.070 0.000 1.011 184 S CB 0.016 63.179 63.200 -0.062 0.000 0.852 184 S HN 0.185 nan 8.310 nan 0.000 0.457 185 R N 0.431 120.864 120.500 -0.111 0.000 2.075 185 R HA 0.104 4.577 4.340 0.221 0.000 0.232 185 R C 2.412 178.607 176.300 -0.176 0.000 1.126 185 R CA 1.286 57.313 56.100 -0.121 0.000 0.963 185 R CB -1.096 29.155 30.300 -0.081 0.000 0.858 185 R HN 0.502 nan 8.270 nan 0.000 0.435 186 M N 1.048 120.507 119.600 -0.234 0.000 2.108 186 M HA -0.187 4.426 4.480 0.221 0.000 0.261 186 M C 1.364 177.592 176.300 -0.119 0.000 1.066 186 M CA 1.614 56.797 55.300 -0.195 0.000 1.107 186 M CB -0.207 32.300 32.600 -0.155 0.000 1.356 186 M HN 0.039 nan 8.290 nan 0.000 0.406 187 N N -0.269 118.375 118.700 -0.094 0.000 2.453 187 N HA -0.084 4.788 4.740 0.221 0.000 0.183 187 N C 1.653 177.127 175.510 -0.060 0.000 1.041 187 N CA 1.532 54.542 53.050 -0.067 0.000 0.900 187 N CB -0.373 38.084 38.487 -0.051 0.000 0.961 187 N HN 0.431 nan 8.380 nan 0.000 0.443 188 S N -0.312 115.347 115.700 -0.068 0.000 2.528 188 S HA 0.117 4.720 4.470 0.221 0.000 0.219 188 S C 0.759 175.326 174.600 -0.054 0.000 0.985 188 S CA -0.300 57.867 58.200 -0.054 0.000 0.914 188 S CB -0.252 62.917 63.200 -0.052 0.000 0.776 188 S HN 0.114 nan 8.310 nan 0.000 0.526 189 L N 2.240 123.422 121.223 -0.067 0.000 2.499 189 L HA 0.225 4.698 4.340 0.221 0.000 0.273 189 L C 0.403 177.252 176.870 -0.036 0.000 1.195 189 L CA 0.191 54.998 54.840 -0.055 0.000 0.882 189 L CB 0.239 42.261 42.059 -0.061 0.000 1.133 189 L HN 0.284 nan 8.230 nan 0.000 0.483 190 E N 4.954 125.139 120.200 -0.025 0.000 2.167 190 E HA 0.493 4.976 4.350 0.221 0.000 0.284 190 E C -0.659 175.935 176.600 -0.010 0.000 1.016 190 E CA -0.248 56.142 56.400 -0.017 0.000 0.817 190 E CB 1.064 30.756 29.700 -0.013 0.000 1.080 190 E HN 0.402 nan 8.360 nan 0.000 0.397 191 M N 0.227 119.822 119.600 -0.009 0.000 2.520 191 M HA 0.413 5.026 4.480 0.221 0.000 0.283 191 M C -0.202 176.096 176.300 -0.004 0.000 1.237 191 M CA -1.204 54.094 55.300 -0.003 0.000 0.885 191 M CB 1.570 34.169 32.600 -0.001 0.000 1.727 191 M HN 0.317 nan 8.290 nan 0.000 0.468 192 T N -2.006 112.548 114.554 0.000 0.000 2.766 192 T HA 0.325 4.807 4.350 0.221 0.000 0.295 192 T C -2.123 172.576 174.700 -0.002 0.000 1.024 192 T CA -0.983 61.117 62.100 -0.001 0.000 1.018 192 T CB 0.162 69.031 68.868 0.002 0.000 1.002 192 T HN 0.519 nan 8.240 nan 0.000 0.532 193 P HA -0.032 nan 4.420 nan 0.000 0.216 193 P C 1.695 178.994 177.300 -0.002 0.000 1.150 193 P CA 1.461 64.559 63.100 -0.005 0.000 0.837 193 P CB -0.333 31.365 31.700 -0.005 0.000 0.786 194 A N -0.561 122.260 122.820 0.001 0.000 1.883 194 A HA -0.176 4.276 4.320 0.221 0.000 0.217 194 A C 2.355 179.943 177.584 0.007 0.000 1.186 194 A CA 1.961 54.000 52.037 0.004 0.000 0.624 194 A CB -1.720 17.284 19.000 0.005 0.000 0.822 194 A HN 0.034 nan 8.150 nan 0.000 0.444 195 V N -0.015 119.904 119.914 0.009 0.000 2.343 195 V HA -0.259 3.994 4.120 0.221 0.000 0.247 195 V C 2.660 178.760 176.094 0.010 0.000 1.051 195 V CA 2.308 64.617 62.300 0.014 0.000 1.036 195 V CB -0.806 31.027 31.823 0.017 0.000 0.654 195 V HN 0.662 nan 8.190 nan 0.000 0.451 196 R N -0.268 120.233 120.500 0.001 0.000 2.091 196 R HA -0.221 4.252 4.340 0.221 0.000 0.238 196 R C 2.394 178.689 176.300 -0.008 0.000 1.136 196 R CA 1.886 57.981 56.100 -0.008 0.000 0.959 196 R CB -0.184 30.107 30.300 -0.015 0.000 0.856 196 R HN 0.620 nan 8.270 nan 0.000 0.437 197 Q N -0.352 119.446 119.800 -0.004 0.000 2.084 197 Q HA -0.156 4.317 4.340 0.221 0.000 0.202 197 Q C 2.217 178.218 176.000 0.002 0.000 0.978 197 Q CA 1.626 57.427 55.803 -0.003 0.000 0.844 197 Q CB -0.073 28.665 28.738 -0.001 0.000 0.898 197 Q HN 0.333 nan 8.270 nan 0.000 0.426 198 R N -0.047 120.458 120.500 0.009 0.000 2.092 198 R HA -0.081 4.392 4.340 0.221 0.000 0.231 198 R C 2.304 178.617 176.300 0.022 0.000 1.119 198 R CA 1.107 57.218 56.100 0.018 0.000 0.970 198 R CB -0.330 29.986 30.300 0.026 0.000 0.864 198 R HN 0.128 nan 8.270 nan 0.000 0.440 199 V N 1.652 121.578 119.914 0.019 0.000 2.343 199 V HA -0.238 4.015 4.120 0.221 0.000 0.247 199 V C 2.376 178.470 176.094 0.000 0.000 1.051 199 V CA 1.521 63.833 62.300 0.019 0.000 1.036 199 V CB -0.355 31.474 31.823 0.010 0.000 0.654 199 V HN 0.270 nan 8.190 nan 0.000 0.451 200 I N -0.210 120.353 120.570 -0.011 0.000 2.252 200 I HA -0.144 4.159 4.170 0.221 0.000 0.245 200 I C 2.618 178.737 176.117 0.003 0.000 1.102 200 I CA 1.391 62.681 61.300 -0.017 0.000 1.385 200 I CB -0.812 37.173 38.000 -0.024 0.000 1.064 200 I HN 0.377 nan 8.210 nan 0.000 0.414 201 E N 0.587 120.790 120.200 0.005 0.000 2.150 201 E HA -0.242 4.241 4.350 0.221 0.000 0.193 201 E C 1.956 178.562 176.600 0.011 0.000 0.985 201 E CA 0.960 57.365 56.400 0.009 0.000 0.814 201 E CB -0.141 29.564 29.700 0.009 0.000 0.752 201 E HN 0.428 nan 8.360 nan 0.000 0.466 202 E N 0.883 121.087 120.200 0.008 0.000 2.150 202 E HA -0.063 4.419 4.350 0.221 0.000 0.193 202 E C 1.844 178.395 176.600 -0.083 0.000 0.985 202 E CA 1.123 57.511 56.400 -0.020 0.000 0.814 202 E CB -0.166 29.541 29.700 0.011 0.000 0.752 202 E HN 0.190 nan 8.360 nan 0.000 0.466 203 A N 0.793 123.610 122.820 -0.005 0.000 1.902 203 A HA -0.206 4.246 4.320 0.221 0.000 0.217 203 A C 2.015 179.723 177.584 0.206 0.000 1.181 203 A CA 1.714 53.815 52.037 0.106 0.000 0.623 203 A CB -0.384 18.738 19.000 0.203 0.000 0.818 203 A HN 0.179 nan 8.150 nan 0.000 0.443 204 K N -0.897 119.579 120.400 0.126 0.000 2.057 204 K HA -0.099 4.354 4.320 0.221 0.000 0.207 204 K C 2.100 178.753 176.600 0.088 0.000 1.049 204 K CA 1.719 58.075 56.287 0.114 0.000 0.931 204 K CB -0.442 32.076 32.500 0.031 0.000 0.714 204 K HN 0.457 nan 8.250 nan 0.000 0.440 205 T N 1.199 115.765 114.554 0.020 0.000 2.720 205 T HA -0.192 4.291 4.350 0.221 0.000 0.268 205 T C 1.972 176.621 174.700 -0.085 0.000 1.037 205 T CA 1.472 63.558 62.100 -0.024 0.000 1.144 205 T CB -0.291 68.571 68.868 -0.011 0.000 0.864 205 T HN 0.353 nan 8.240 nan 0.000 0.444 206 A N 0.805 123.542 122.820 -0.139 0.000 1.883 206 A HA -0.048 4.405 4.320 0.221 0.000 0.217 206 A C 2.002 179.416 177.584 -0.283 0.000 1.186 206 A CA 1.459 53.338 52.037 -0.264 0.000 0.624 206 A CB -1.074 17.714 19.000 -0.354 0.000 0.822 206 A HN 0.472 nan 8.150 nan 0.000 0.444 207 F N -0.073 119.779 119.950 -0.164 0.000 2.134 207 F HA -0.141 4.515 4.527 0.214 0.000 0.299 207 F C 2.151 177.825 175.800 -0.210 0.000 1.097 207 F CA 1.571 59.483 58.000 -0.147 0.000 1.264 207 F CB -0.369 38.597 39.000 -0.056 0.000 1.001 207 F HN 0.097 nan 8.300 nan 0.000 0.479 208 L N -0.663 120.563 121.223 0.005 0.000 2.141 208 L HA -0.222 4.251 4.340 0.221 0.000 0.209 208 L C 2.280 179.031 176.870 -0.198 0.000 1.094 208 L CA 0.864 55.659 54.840 -0.075 0.000 0.763 208 L CB -0.648 41.383 42.059 -0.048 0.000 0.908 208 L HN 0.189 nan 8.230 nan 0.000 0.437 209 L N -0.510 120.523 121.223 -0.316 0.000 2.046 209 L HA -0.219 4.253 4.340 0.221 0.000 0.208 209 L C 2.413 178.972 176.870 -0.518 0.000 1.077 209 L CA 1.154 55.711 54.840 -0.471 0.000 0.747 209 L CB -0.616 40.960 42.059 -0.804 0.000 0.896 209 L HN 0.375 nan 8.230 nan 0.000 0.432 210 N N 0.275 118.630 118.700 -0.575 0.000 2.084 210 N HA -0.145 4.728 4.740 0.221 0.000 0.190 210 N C 1.967 176.882 175.510 -0.991 0.000 1.030 210 N CA 1.478 54.125 53.050 -0.672 0.000 0.849 210 N CB -0.100 38.028 38.487 -0.597 0.000 1.012 210 N HN 0.319 nan 8.380 nan 0.000 0.423 211 I N 2.080 122.295 120.570 -0.592 0.000 2.226 211 I HA -0.316 3.987 4.170 0.221 0.000 0.245 211 I C 2.725 178.720 176.117 -0.203 0.000 1.100 211 I CA 1.163 62.263 61.300 -0.333 0.000 1.374 211 I CB -0.355 37.602 38.000 -0.072 0.000 1.057 211 I HN 0.256 nan 8.210 nan 0.000 0.413 212 Q N 0.735 120.420 119.800 -0.190 0.000 2.119 212 Q HA -0.231 4.241 4.340 0.221 0.000 0.201 212 Q C 2.293 178.227 176.000 -0.110 0.000 0.972 212 Q CA 1.379 57.115 55.803 -0.111 0.000 0.847 212 Q CB -0.652 28.025 28.738 -0.102 0.000 0.903 212 Q HN 0.436 nan 8.270 nan 0.000 0.433 213 L N 0.611 121.721 121.223 -0.188 0.000 2.012 213 L HA -0.127 4.346 4.340 0.221 0.000 0.210 213 L C 2.020 178.863 176.870 -0.044 0.000 1.073 213 L CA 1.702 56.469 54.840 -0.121 0.000 0.748 213 L CB -0.610 41.372 42.059 -0.129 0.000 0.891 213 L HN 0.099 nan 8.230 nan 0.000 0.431 214 F N 0.554 120.441 119.950 -0.106 0.000 2.134 214 F HA -0.155 4.507 4.527 0.224 0.000 0.299 214 F C 2.512 178.244 175.800 -0.114 0.000 1.097 214 F CA 1.326 59.227 58.000 -0.165 0.000 1.264 214 F CB -1.245 37.757 39.000 0.002 0.000 1.001 214 F HN 0.259 nan 8.300 nan 0.000 0.479 215 E N -0.055 120.226 120.200 0.136 0.000 2.077 215 E HA -0.240 4.242 4.350 0.221 0.000 0.193 215 E C 2.186 178.805 176.600 0.032 0.000 0.989 215 E CA 1.326 57.775 56.400 0.082 0.000 0.800 215 E CB -0.305 29.427 29.700 0.055 0.000 0.746 215 E HN 0.481 nan 8.360 nan 0.000 0.452 216 E N 0.910 121.111 120.200 0.002 0.000 2.051 216 E HA -0.205 4.278 4.350 0.221 0.000 0.192 216 E C 2.189 178.776 176.600 -0.021 0.000 0.991 216 E CA 0.843 57.239 56.400 -0.008 0.000 0.799 216 E CB -0.006 29.681 29.700 -0.020 0.000 0.748 216 E HN 0.218 nan 8.360 nan 0.000 0.449 217 L N 0.450 121.619 121.223 -0.089 0.000 2.046 217 L HA -0.208 4.264 4.340 0.221 0.000 0.208 217 L C 2.843 179.671 176.870 -0.071 0.000 1.077 217 L CA 1.405 56.152 54.840 -0.155 0.000 0.747 217 L CB -0.507 41.285 42.059 -0.446 0.000 0.896 217 L HN 0.239 nan 8.230 nan 0.000 0.432 218 Q N 0.430 120.218 119.800 -0.019 0.000 2.119 218 Q HA -0.237 4.235 4.340 0.221 0.000 0.201 218 Q C 2.123 178.153 176.000 0.051 0.000 0.972 218 Q CA 1.525 57.414 55.803 0.144 0.000 0.847 218 Q CB -0.120 28.743 28.738 0.208 0.000 0.903 218 Q HN 0.347 nan 8.270 nan 0.000 0.433 219 E N 0.121 120.326 120.200 0.008 0.000 2.058 219 E HA -0.199 4.284 4.350 0.221 0.000 0.194 219 E C 1.895 178.434 176.600 -0.101 0.000 0.997 219 E CA 1.393 57.757 56.400 -0.060 0.000 0.801 219 E CB -0.225 29.471 29.700 -0.007 0.000 0.746 219 E HN 0.526 nan 8.360 nan 0.000 0.450 220 L N 0.408 121.658 121.223 0.045 0.000 2.131 220 L HA -0.150 4.323 4.340 0.221 0.000 0.210 220 L C 2.509 179.474 176.870 0.159 0.000 1.092 220 L CA 0.661 55.597 54.840 0.162 0.000 0.759 220 L CB -0.164 41.967 42.059 0.119 0.000 0.903 220 L HN 0.157 nan 8.230 nan 0.000 0.435 221 L N -0.894 120.378 121.223 0.082 0.000 2.554 221 L HA -0.012 4.461 4.340 0.221 0.000 0.226 221 L C 1.385 178.281 176.870 0.043 0.000 1.137 221 L CA 0.659 55.555 54.840 0.093 0.000 0.863 221 L CB -0.256 41.887 42.059 0.139 0.000 0.985 221 L HN 0.327 nan 8.230 nan 0.000 0.451 222 T N -5.224 109.292 114.554 -0.064 0.000 3.296 222 T HA 0.225 4.708 4.350 0.221 0.000 0.285 222 T C 0.627 175.233 174.700 -0.156 0.000 1.014 222 T CA -0.538 61.511 62.100 -0.085 0.000 0.920 222 T CB -0.218 68.603 68.868 -0.079 0.000 1.143 222 T HN 0.055 nan 8.240 nan 0.000 0.522 223 H N 0.000 119.092 119.070 0.037 0.000 2.539 223 H HA 0.000 4.689 4.556 0.221 0.000 0.296 223 H CA 0.000 56.066 56.048 0.029 0.000 1.023 223 H CB 0.000 29.779 29.762 0.028 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496