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 3i1t_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 Q N 1.258 121.056 119.800 -0.004 0.000 2.137 2 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 2 Q C 0.547 176.526 176.000 -0.035 0.000 0.960 2 Q CA 1.374 57.168 55.803 -0.015 0.000 0.847 2 Q CB -0.301 28.430 28.738 -0.011 0.000 0.915 2 Q HN 1.275 nan 8.270 nan 0.000 0.448 3 V N -0.031 119.862 119.914 -0.035 0.000 4.128 3 V HA -0.249 3.871 4.120 -0.000 0.000 0.520 3 V C 0.063 176.094 176.094 -0.104 0.000 0.715 3 V CA 0.096 62.360 62.300 -0.059 0.000 2.010 3 V CB -1.423 30.370 31.823 -0.051 0.000 2.370 3 V HN 0.142 nan 8.190 nan 0.000 0.514 4 I N 5.120 125.597 120.570 -0.155 0.000 2.677 4 I HA 0.544 4.714 4.170 -0.000 0.000 0.305 4 I C 0.837 176.804 176.117 -0.251 0.000 0.988 4 I CA -0.818 60.342 61.300 -0.234 0.000 1.260 4 I CB 1.235 39.009 38.000 -0.376 0.000 1.410 4 I HN 0.624 nan 8.210 nan 0.000 0.523 5 L N 3.165 124.245 121.223 -0.239 0.000 2.469 5 L HA 0.221 4.561 4.340 -0.000 0.000 0.253 5 L C 0.334 177.084 176.870 -0.200 0.000 1.143 5 L CA -0.335 54.389 54.840 -0.193 0.000 0.804 5 L CB 0.509 42.481 42.059 -0.146 0.000 1.214 5 L HN 0.484 nan 8.230 nan 0.000 0.476 6 L N -0.875 120.270 121.223 -0.131 0.000 3.039 6 L HA 0.259 4.599 4.340 -0.000 0.000 0.269 6 L C 0.073 176.910 176.870 -0.056 0.000 1.169 6 L CA 0.537 55.328 54.840 -0.081 0.000 0.986 6 L CB 0.116 42.145 42.059 -0.050 0.000 1.377 6 L HN 0.528 nan 8.230 nan 0.000 0.575 7 D N -0.997 119.364 120.400 -0.065 0.000 3.368 7 D HA 0.258 4.898 4.640 -0.000 0.000 0.189 7 D C 0.908 177.184 176.300 -0.040 0.000 1.279 7 D CA 0.141 54.115 54.000 -0.043 0.000 1.206 7 D CB 0.615 41.392 40.800 -0.038 0.000 1.136 7 D HN -0.062 nan 8.370 nan 0.000 0.490 8 K N -0.520 119.864 120.400 -0.027 0.000 2.511 8 K HA 0.421 4.741 4.320 -0.000 0.000 0.206 8 K C 0.074 176.666 176.600 -0.014 0.000 1.333 8 K CA -0.132 56.142 56.287 -0.020 0.000 0.957 8 K CB 0.423 32.918 32.500 -0.007 0.000 1.172 8 K HN 0.126 nan 8.250 nan 0.000 0.547 9 V N 0.712 120.625 119.914 -0.001 0.000 3.692 9 V HA -0.238 3.882 4.120 -0.000 0.000 0.526 9 V C 1.454 177.574 176.094 0.045 0.000 0.682 9 V CA 0.211 62.523 62.300 0.021 0.000 2.085 9 V CB -1.424 30.380 31.823 -0.032 0.000 2.493 9 V HN 0.688 nan 8.190 nan 0.000 0.516 10 A N 3.101 125.974 122.820 0.088 0.000 3.185 10 A HA -0.063 4.257 4.320 -0.000 0.000 0.161 10 A C 1.150 178.769 177.584 0.058 0.000 0.867 10 A CA 1.647 53.734 52.037 0.084 0.000 1.131 10 A CB -0.403 18.669 19.000 0.120 0.000 0.830 10 A HN 1.028 nan 8.150 nan 0.000 0.548 11 N N 0.053 118.793 118.700 0.067 0.000 2.362 11 N HA 0.265 5.005 4.740 -0.000 0.000 0.211 11 N C -1.095 174.438 175.510 0.037 0.000 1.170 11 N CA 0.433 53.510 53.050 0.045 0.000 0.828 11 N CB -0.282 38.230 38.487 0.042 0.000 1.034 11 N HN 0.485 nan 8.380 nan 0.000 0.475 12 L N -4.176 117.066 121.223 0.032 0.000 2.591 12 L HA 0.695 5.035 4.340 -0.000 0.000 0.257 12 L C -0.126 176.739 176.870 -0.008 0.000 0.935 12 L CA -1.033 53.816 54.840 0.015 0.000 0.873 12 L CB 1.116 43.191 42.059 0.027 0.000 1.397 12 L HN -0.011 nan 8.230 nan 0.000 0.414 13 G N 0.914 109.703 108.800 -0.018 0.000 2.721 13 G HA2 0.260 4.220 3.960 -0.000 0.000 0.686 13 G HA3 0.260 4.220 3.960 -0.000 0.000 0.686 13 G C -0.569 174.312 174.900 -0.031 0.000 1.236 13 G CA -0.346 44.733 45.100 -0.035 0.000 0.786 13 G HN 1.014 nan 8.290 nan 0.000 0.616 14 S N 2.484 118.162 115.700 -0.037 0.000 2.652 14 S HA 0.547 5.017 4.470 -0.000 0.000 0.252 14 S C 0.293 174.869 174.600 -0.039 0.000 1.219 14 S CA -0.634 57.547 58.200 -0.031 0.000 1.151 14 S CB 0.911 64.098 63.200 -0.021 0.000 1.080 14 S HN 1.623 nan 8.310 nan 0.000 0.481 15 L N 1.848 123.046 121.223 -0.042 0.000 3.639 15 L HA -0.193 4.147 4.340 -0.000 0.000 0.648 15 L C 0.964 177.797 176.870 -0.062 0.000 1.130 15 L CA 1.355 56.169 54.840 -0.044 0.000 1.057 15 L CB -2.446 39.596 42.059 -0.028 0.000 1.428 15 L HN 1.204 nan 8.230 nan 0.000 0.829 16 G N 0.465 109.206 108.800 -0.098 0.000 2.452 16 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.275 16 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.275 16 G C -0.112 174.703 174.900 -0.141 0.000 1.131 16 G CA 0.137 45.146 45.100 -0.151 0.000 1.031 16 G HN 0.587 nan 8.290 nan 0.000 0.511 17 D N -0.423 119.900 120.400 -0.129 0.000 2.340 17 D HA 0.447 5.087 4.640 -0.000 0.000 0.240 17 D C 0.221 176.452 176.300 -0.116 0.000 1.001 17 D CA -0.407 53.532 54.000 -0.102 0.000 0.888 17 D CB 1.211 41.970 40.800 -0.068 0.000 1.310 17 D HN 0.260 nan 8.370 nan 0.000 0.474 18 Q N 1.577 121.323 119.800 -0.090 0.000 2.441 18 Q HA 0.389 4.729 4.340 -0.000 0.000 0.234 18 Q C -0.897 175.070 176.000 -0.054 0.000 1.078 18 Q CA -0.546 55.210 55.803 -0.078 0.000 0.907 18 Q CB 0.505 29.208 28.738 -0.058 0.000 1.269 18 Q HN 0.403 nan 8.270 nan 0.000 0.502 19 V N 1.245 121.125 119.914 -0.057 0.000 2.581 19 V HA 0.463 4.583 4.120 -0.000 0.000 0.303 19 V C -0.229 175.848 176.094 -0.028 0.000 1.041 19 V CA -1.101 61.177 62.300 -0.038 0.000 0.907 19 V CB 1.759 33.558 31.823 -0.039 0.000 0.994 19 V HN 0.713 nan 8.190 nan 0.000 0.442 20 N N 2.477 121.171 118.700 -0.010 0.000 2.401 20 N HA 0.392 5.132 4.740 -0.000 0.000 0.255 20 N C -0.858 174.662 175.510 0.018 0.000 1.110 20 N CA -0.065 52.986 53.050 0.002 0.000 0.949 20 N CB 1.514 40.005 38.487 0.006 0.000 1.110 20 N HN 0.710 nan 8.380 nan 0.000 0.490 21 V N 3.283 123.211 119.914 0.024 0.000 3.181 21 V HA 0.482 4.602 4.120 -0.000 0.000 0.314 21 V C -0.919 175.218 176.094 0.071 0.000 1.173 21 V CA -0.821 61.517 62.300 0.064 0.000 1.052 21 V CB 2.122 33.986 31.823 0.069 0.000 1.123 21 V HN 0.664 nan 8.190 nan 0.000 0.454 22 K N 2.048 122.511 120.400 0.105 0.000 2.138 22 K HA 0.706 5.026 4.320 -0.000 0.000 0.263 22 K C 0.541 177.199 176.600 0.097 0.000 0.965 22 K CA 0.129 56.465 56.287 0.081 0.000 0.868 22 K CB 1.688 34.225 32.500 0.062 0.000 1.083 22 K HN 0.737 nan 8.250 nan 0.000 0.443 23 A N 2.830 125.690 122.820 0.067 0.000 2.298 23 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 23 A C 1.532 179.165 177.584 0.081 0.000 1.193 23 A CA 1.783 53.858 52.037 0.064 0.000 0.697 23 A CB -1.035 17.991 19.000 0.044 0.000 0.774 23 A HN 0.991 nan 8.150 nan 0.000 0.492 24 G N -1.708 107.150 108.800 0.097 0.000 2.610 24 G HA2 0.008 3.968 3.960 -0.000 0.000 0.215 24 G HA3 0.008 3.968 3.960 -0.000 0.000 0.215 24 G C 1.302 176.313 174.900 0.185 0.000 1.243 24 G CA 0.680 45.839 45.100 0.099 0.000 0.847 24 G HN 0.296 nan 8.290 nan 0.000 0.560 25 Y N 2.039 122.371 120.300 0.052 0.000 2.024 25 Y HA -0.225 4.325 4.550 0.000 0.000 0.257 25 Y C 2.164 178.146 175.900 0.137 0.000 1.233 25 Y CA 0.574 58.731 58.100 0.095 0.000 1.087 25 Y CB -1.054 37.450 38.460 0.074 0.000 0.905 25 Y HN 0.295 nan 8.280 nan 0.000 0.503 26 A N -0.638 122.335 122.820 0.255 0.000 2.351 26 A HA 0.458 4.778 4.320 -0.000 0.000 0.257 26 A C 1.005 178.657 177.584 0.113 0.000 1.087 26 A CA 0.295 52.402 52.037 0.116 0.000 0.798 26 A CB 0.189 19.213 19.000 0.039 0.000 1.033 26 A HN 0.495 nan 8.150 nan 0.000 0.488 27 R N -0.478 120.068 120.500 0.075 0.000 3.875 27 R HA -0.180 4.160 4.340 -0.000 0.000 0.321 27 R C 0.250 176.601 176.300 0.085 0.000 1.196 27 R CA 2.005 58.143 56.100 0.063 0.000 0.868 27 R CB -2.262 28.068 30.300 0.050 0.000 1.333 27 R HN 0.989 nan 8.270 nan 0.000 0.522 28 N N -3.800 114.979 118.700 0.132 0.000 1.963 28 N HA 0.136 4.876 4.740 -0.000 0.000 0.244 28 N C 0.299 175.961 175.510 0.253 0.000 1.288 28 N CA 0.527 53.670 53.050 0.155 0.000 0.800 28 N CB 0.284 38.855 38.487 0.141 0.000 1.293 28 N HN 0.092 nan 8.380 nan 0.000 0.483 29 F N 0.695 120.707 119.950 0.102 0.000 1.832 29 F HA 0.380 4.907 4.527 -0.000 0.000 0.236 29 F C 0.965 176.809 175.800 0.074 0.000 1.180 29 F CA -0.110 57.960 58.000 0.116 0.000 1.297 29 F CB -0.275 38.855 39.000 0.215 0.000 1.748 29 F HN -0.244 nan 8.300 nan 0.000 0.453 30 L N 0.493 121.744 121.223 0.047 0.000 2.189 30 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 30 L C 1.901 178.663 176.870 -0.179 0.000 1.097 30 L CA 1.302 56.031 54.840 -0.186 0.000 0.764 30 L CB -0.792 41.165 42.059 -0.169 0.000 0.900 30 L HN 0.204 nan 8.230 nan 0.000 0.436 31 V N -0.614 119.246 119.914 -0.090 0.000 2.403 31 V HA -0.023 4.097 4.120 -0.000 0.000 0.239 31 V C -0.385 175.663 176.094 -0.077 0.000 1.041 31 V CA 1.032 63.292 62.300 -0.066 0.000 1.051 31 V CB -1.181 30.632 31.823 -0.017 0.000 0.704 31 V HN 0.276 nan 8.190 nan 0.000 0.472 32 P HA -0.131 nan 4.420 nan 0.000 0.222 32 P C 1.256 178.498 177.300 -0.096 0.000 1.147 32 P CA 1.054 64.125 63.100 -0.047 0.000 0.790 32 P CB 0.066 31.763 31.700 -0.004 0.000 0.780 33 Q N -0.220 119.457 119.800 -0.204 0.000 2.246 33 Q HA 0.314 4.654 4.340 -0.000 0.000 0.202 33 Q C 0.511 176.375 176.000 -0.226 0.000 0.883 33 Q CA 0.054 55.694 55.803 -0.270 0.000 0.952 33 Q CB -0.994 27.394 28.738 -0.584 0.000 1.078 33 Q HN 0.098 nan 8.270 nan 0.000 0.493 34 G N 1.819 110.524 108.800 -0.159 0.000 2.352 34 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.283 34 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.283 34 G C 0.289 175.107 174.900 -0.138 0.000 0.946 34 G CA 0.682 45.714 45.100 -0.112 0.000 1.317 34 G HN 0.305 nan 8.290 nan 0.000 0.478 35 K N -0.853 119.445 120.400 -0.170 0.000 2.529 35 K HA 0.582 4.902 4.320 -0.000 0.000 0.215 35 K C 0.721 177.234 176.600 -0.145 0.000 1.286 35 K CA 0.845 57.030 56.287 -0.169 0.000 0.997 35 K CB 1.380 33.730 32.500 -0.250 0.000 1.063 35 K HN 1.408 nan 8.250 nan 0.000 0.590 36 A N 0.531 123.271 122.820 -0.132 0.000 2.586 36 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 36 A C -1.735 175.795 177.584 -0.091 0.000 1.062 36 A CA -0.584 51.374 52.037 -0.131 0.000 0.666 36 A CB 1.529 20.437 19.000 -0.153 0.000 1.281 36 A HN -0.099 nan 8.150 nan 0.000 0.421 37 V N 1.036 120.891 119.914 -0.099 0.000 2.604 37 V HA 0.739 4.859 4.120 -0.000 0.000 0.305 37 V C -2.763 173.314 176.094 -0.028 0.000 1.043 37 V CA -2.430 59.851 62.300 -0.030 0.000 0.888 37 V CB 1.975 33.824 31.823 0.043 0.000 0.995 37 V HN 0.694 nan 8.190 nan 0.000 0.429 38 P HA 0.159 nan 4.420 nan 0.000 0.262 38 P C -0.320 176.997 177.300 0.028 0.000 1.199 38 P CA 0.166 63.272 63.100 0.011 0.000 0.763 38 P CB 0.627 32.340 31.700 0.022 0.000 0.790 39 A N 3.392 126.219 122.820 0.012 0.000 3.092 39 A HA 0.080 4.400 4.320 -0.000 0.000 0.278 39 A C 1.313 178.928 177.584 0.051 0.000 1.956 39 A CA 0.291 52.346 52.037 0.031 0.000 1.501 39 A CB -1.278 17.727 19.000 0.007 0.000 0.977 39 A HN 0.582 nan 8.150 nan 0.000 0.607 40 T N -1.814 112.784 114.554 0.072 0.000 3.194 40 T HA 0.134 4.484 4.350 -0.000 0.000 0.251 40 T C 1.058 175.796 174.700 0.063 0.000 1.132 40 T CA 0.445 62.581 62.100 0.060 0.000 1.028 40 T CB -0.456 68.447 68.868 0.058 0.000 0.976 40 T HN 0.756 nan 8.240 nan 0.000 0.535 41 K N 0.146 120.593 120.400 0.079 0.000 6.035 41 K HA -0.356 3.964 4.320 -0.000 0.000 0.451 41 K C 1.512 178.158 176.600 0.078 0.000 0.399 41 K CA 1.987 58.319 56.287 0.074 0.000 1.899 41 K CB -1.438 31.090 32.500 0.048 0.000 0.814 41 K HN 0.438 nan 8.250 nan 0.000 0.694 42 K N 0.953 121.390 120.400 0.062 0.000 2.074 42 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 42 K C 1.451 178.094 176.600 0.070 0.000 1.048 42 K CA 2.160 58.475 56.287 0.047 0.000 0.926 42 K CB -0.034 32.482 32.500 0.028 0.000 0.713 42 K HN 0.254 nan 8.250 nan 0.000 0.444 43 N N 1.247 120.024 118.700 0.129 0.000 2.220 43 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 43 N C 1.949 177.684 175.510 0.375 0.000 1.023 43 N CA 1.343 54.526 53.050 0.223 0.000 0.856 43 N CB -0.370 38.348 38.487 0.386 0.000 0.997 43 N HN 0.449 nan 8.380 nan 0.000 0.429 44 I N 0.025 120.792 120.570 0.329 0.000 2.502 44 I HA -0.193 3.977 4.170 -0.000 0.000 0.258 44 I C 2.029 178.277 176.117 0.219 0.000 1.172 44 I CA 1.583 63.061 61.300 0.296 0.000 1.430 44 I CB -0.064 38.023 38.000 0.145 0.000 1.086 44 I HN -0.052 nan 8.210 nan 0.000 0.440 45 E N 1.706 122.000 120.200 0.157 0.000 2.028 45 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 45 E C 1.567 178.232 176.600 0.108 0.000 0.984 45 E CA 1.320 57.786 56.400 0.111 0.000 0.800 45 E CB -0.408 29.343 29.700 0.086 0.000 0.758 45 E HN 0.607 nan 8.360 nan 0.000 0.448 46 F N -0.238 119.636 119.950 -0.126 0.000 2.740 46 F HA 0.155 4.682 4.527 -0.000 0.000 0.294 46 F C -0.047 175.495 175.800 -0.429 0.000 1.225 46 F CA -0.070 57.770 58.000 -0.267 0.000 1.426 46 F CB 0.095 38.884 39.000 -0.352 0.000 1.021 46 F HN 0.034 nan 8.300 nan 0.000 0.508 47 F N -1.069 118.830 119.950 -0.084 0.000 1.901 47 F HA 0.130 4.657 4.527 -0.000 0.000 0.239 47 F C 0.991 176.730 175.800 -0.102 0.000 1.133 47 F CA -0.317 57.609 58.000 -0.124 0.000 1.271 47 F CB -0.822 38.153 39.000 -0.042 0.000 1.652 47 F HN -0.390 nan 8.300 nan 0.000 0.543 48 E N 1.985 122.285 120.200 0.168 0.000 2.395 48 E HA 0.185 4.535 4.350 -0.000 0.000 0.237 48 E C 0.367 176.982 176.600 0.027 0.000 1.254 48 E CA 0.944 57.388 56.400 0.073 0.000 0.965 48 E CB -0.082 29.657 29.700 0.064 0.000 1.068 48 E HN 0.556 nan 8.360 nan 0.000 0.471 49 A N 4.676 127.500 122.820 0.008 0.000 2.127 49 A HA -0.019 4.301 4.320 -0.000 0.000 0.175 49 A C 1.697 179.267 177.584 -0.024 0.000 2.115 49 A CA 0.407 52.435 52.037 -0.015 0.000 1.590 49 A CB -0.389 18.589 19.000 -0.036 0.000 1.457 49 A HN 0.418 nan 8.150 nan 0.000 0.310 50 R N 1.046 121.530 120.500 -0.028 0.000 2.091 50 R HA 0.038 4.378 4.340 -0.000 0.000 0.238 50 R C 2.025 178.315 176.300 -0.017 0.000 1.136 50 R CA 1.905 57.988 56.100 -0.029 0.000 0.959 50 R CB -0.347 29.938 30.300 -0.025 0.000 0.856 50 R HN 0.573 nan 8.270 nan 0.000 0.437 51 R N -0.923 119.570 120.500 -0.011 0.000 2.316 51 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 51 R C 0.604 176.898 176.300 -0.009 0.000 1.137 51 R CA 1.187 57.281 56.100 -0.010 0.000 1.012 51 R CB 0.041 30.335 30.300 -0.010 0.000 0.859 51 R HN 0.157 nan 8.270 nan 0.000 0.474 52 A N -0.098 122.716 122.820 -0.009 0.000 2.610 52 A HA 0.148 4.468 4.320 -0.000 0.000 0.290 52 A C 0.621 178.200 177.584 -0.008 0.000 1.001 52 A CA -0.545 51.487 52.037 -0.007 0.000 1.004 52 A CB 0.469 19.466 19.000 -0.004 0.000 1.220 52 A HN 0.045 nan 8.150 nan 0.000 0.507 53 E N -0.231 119.962 120.200 -0.011 0.000 2.933 53 E HA 0.100 4.450 4.350 -0.000 0.000 0.246 53 E C 1.389 177.983 176.600 -0.010 0.000 1.066 53 E CA 0.696 57.088 56.400 -0.013 0.000 0.984 53 E CB -0.269 29.418 29.700 -0.022 0.000 2.860 53 E HN 0.493 nan 8.360 nan 0.000 0.586 54 L N 1.453 122.668 121.223 -0.012 0.000 2.551 54 L HA 0.005 4.345 4.340 -0.000 0.000 0.230 54 L C 1.887 178.755 176.870 -0.004 0.000 1.163 54 L CA 1.715 56.551 54.840 -0.008 0.000 0.826 54 L CB -1.018 41.035 42.059 -0.010 0.000 0.943 54 L HN 0.204 nan 8.230 nan 0.000 0.452 55 E N 1.284 121.481 120.200 -0.005 0.000 2.011 55 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 55 E C 2.166 178.766 176.600 0.000 0.000 0.980 55 E CA 1.319 57.717 56.400 -0.002 0.000 0.814 55 E CB -0.389 29.309 29.700 -0.004 0.000 0.775 55 E HN 0.380 nan 8.360 nan 0.000 0.454 56 A N 0.298 123.118 122.820 -0.000 0.000 2.167 56 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 56 A C 1.780 179.366 177.584 0.002 0.000 1.151 56 A CA 1.271 53.309 52.037 0.001 0.000 0.735 56 A CB -0.485 18.515 19.000 0.001 0.000 0.802 56 A HN 0.309 nan 8.150 nan 0.000 0.467 57 K N -1.165 119.235 120.400 0.001 0.000 2.487 57 K HA 0.216 4.536 4.320 -0.000 0.000 0.192 57 K C 1.056 177.658 176.600 0.003 0.000 1.027 57 K CA 0.777 57.065 56.287 0.001 0.000 1.054 57 K CB -0.133 32.366 32.500 -0.001 0.000 0.824 57 K HN 0.248 nan 8.250 nan 0.000 0.510 58 L N 0.006 121.232 121.223 0.005 0.000 2.347 58 L HA 0.415 4.755 4.340 -0.000 0.000 0.196 58 L C 2.202 179.079 176.870 0.012 0.000 1.072 58 L CA 1.260 56.105 54.840 0.008 0.000 0.817 58 L CB -0.591 41.474 42.059 0.009 0.000 1.029 58 L HN 0.193 nan 8.230 nan 0.000 0.478 59 A N -0.767 122.061 122.820 0.012 0.000 2.024 59 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 59 A C 1.233 178.825 177.584 0.012 0.000 1.164 59 A CA 1.561 53.606 52.037 0.015 0.000 0.643 59 A CB -0.433 18.575 19.000 0.013 0.000 0.806 59 A HN 0.443 nan 8.150 nan 0.000 0.451 60 E N -1.589 118.616 120.200 0.009 0.000 2.830 60 E HA 0.403 4.753 4.350 -0.000 0.000 0.225 60 E C 0.257 176.860 176.600 0.005 0.000 1.109 60 E CA 0.212 56.616 56.400 0.006 0.000 1.392 60 E CB 0.858 30.561 29.700 0.005 0.000 1.349 60 E HN 0.199 nan 8.360 nan 0.000 0.433 61 V N -0.843 119.074 119.914 0.005 0.000 3.339 61 V HA 0.054 4.174 4.120 -0.000 0.000 0.201 61 V C 0.061 176.155 176.094 0.001 0.000 1.489 61 V CA 0.535 62.837 62.300 0.003 0.000 1.228 61 V CB 0.078 31.903 31.823 0.004 0.000 1.152 61 V HN 0.324 nan 8.190 nan 0.000 0.519 62 L N 0.103 121.328 121.223 0.004 0.000 2.663 62 L HA 0.766 5.106 4.340 -0.000 0.000 0.218 62 L C 2.090 178.962 176.870 0.004 0.000 1.043 62 L CA 1.460 56.300 54.840 0.001 0.000 0.876 62 L CB -0.827 41.238 42.059 0.009 0.000 1.263 62 L HN 0.078 nan 8.230 nan 0.000 0.486 63 A N 0.621 123.455 122.820 0.022 0.000 2.248 63 A HA 0.453 4.773 4.320 -0.000 0.000 0.210 63 A C 2.068 179.667 177.584 0.025 0.000 1.174 63 A CA 1.089 53.150 52.037 0.040 0.000 0.750 63 A CB -0.758 18.269 19.000 0.044 0.000 0.780 63 A HN 0.533 nan 8.150 nan 0.000 0.478 64 A N -1.100 121.724 122.820 0.007 0.000 2.267 64 A HA 0.540 4.860 4.320 -0.000 0.000 0.213 64 A C 2.084 179.661 177.584 -0.012 0.000 1.192 64 A CA 0.921 52.959 52.037 0.003 0.000 0.851 64 A CB -0.430 18.571 19.000 0.002 0.000 0.881 64 A HN 0.846 nan 8.150 nan 0.000 0.494 65 A N 0.590 123.390 122.820 -0.035 0.000 2.032 65 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 65 A C 1.081 178.629 177.584 -0.059 0.000 1.165 65 A CA 1.027 53.025 52.037 -0.064 0.000 0.645 65 A CB -1.021 17.904 19.000 -0.124 0.000 0.807 65 A HN 0.710 nan 8.150 nan 0.000 0.453 66 N N -0.559 118.117 118.700 -0.040 0.000 2.843 66 N HA -0.064 4.676 4.740 -0.000 0.000 0.303 66 N C 0.046 175.565 175.510 0.015 0.000 1.092 66 N CA 0.124 53.178 53.050 0.006 0.000 0.802 66 N CB -0.770 37.733 38.487 0.025 0.000 0.984 66 N HN 1.599 nan 8.380 nan 0.000 0.595 67 A N 1.174 124.000 122.820 0.011 0.000 2.436 67 A HA -0.180 4.140 4.320 -0.000 0.000 0.686 67 A C 0.209 177.811 177.584 0.031 0.000 0.139 67 A CA 0.223 52.291 52.037 0.053 0.000 0.025 67 A CB -0.196 18.868 19.000 0.106 0.000 3.974 67 A HN 0.682 nan 8.150 nan 0.000 0.548 68 R N 1.495 122.029 120.500 0.058 0.000 3.785 68 R HA 0.473 4.813 4.340 -0.000 0.000 0.255 68 R C 1.065 177.405 176.300 0.066 0.000 1.485 68 R CA 0.663 56.796 56.100 0.054 0.000 1.555 68 R CB -0.684 29.659 30.300 0.071 0.000 1.362 68 R HN 1.437 nan 8.270 nan 0.000 0.702 69 A N 1.597 124.448 122.820 0.052 0.000 2.238 69 A HA 0.018 4.338 4.320 -0.000 0.000 0.208 69 A C 1.429 179.035 177.584 0.035 0.000 1.177 69 A CA 0.406 52.472 52.037 0.047 0.000 0.804 69 A CB 0.105 19.126 19.000 0.035 0.000 0.823 69 A HN 0.514 nan 8.150 nan 0.000 0.482 70 E N 0.378 120.597 120.200 0.031 0.000 2.112 70 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 70 E C -0.145 176.471 176.600 0.027 0.000 0.979 70 E CA 0.803 57.217 56.400 0.024 0.000 0.814 70 E CB -0.026 29.685 29.700 0.018 0.000 0.762 70 E HN 0.433 nan 8.360 nan 0.000 0.460 71 K N 0.471 120.892 120.400 0.035 0.000 2.459 71 K HA 0.278 4.598 4.320 -0.000 0.000 0.218 71 K C 0.024 176.653 176.600 0.048 0.000 1.067 71 K CA -0.036 56.272 56.287 0.036 0.000 1.045 71 K CB 1.066 33.586 32.500 0.033 0.000 1.623 71 K HN -0.061 nan 8.250 nan 0.000 0.509 72 I N -0.309 120.288 120.570 0.044 0.000 4.241 72 I HA -0.051 4.119 4.170 -0.000 0.000 0.407 72 I C 0.767 176.907 176.117 0.039 0.000 0.900 72 I CA 0.324 61.655 61.300 0.053 0.000 1.302 72 I CB -0.011 38.035 38.000 0.076 0.000 2.978 72 I HN 0.368 nan 8.210 nan 0.000 0.874 73 N N 2.273 120.991 118.700 0.030 0.000 2.028 73 N HA -0.039 4.701 4.740 -0.000 0.000 0.194 73 N C 1.700 177.221 175.510 0.019 0.000 1.050 73 N CA 2.370 55.432 53.050 0.021 0.000 0.848 73 N CB -0.111 38.386 38.487 0.017 0.000 1.038 73 N HN 0.362 nan 8.380 nan 0.000 0.423 74 A N -0.769 122.061 122.820 0.018 0.000 2.252 74 A HA 0.323 4.643 4.320 -0.000 0.000 0.207 74 A C 0.581 178.177 177.584 0.020 0.000 1.194 74 A CA 0.214 52.261 52.037 0.016 0.000 0.809 74 A CB -0.583 18.425 19.000 0.013 0.000 0.814 74 A HN 0.391 nan 8.150 nan 0.000 0.482 75 L N -2.372 118.867 121.223 0.026 0.000 6.264 75 L HA -0.230 4.110 4.340 -0.000 0.000 0.053 75 L C 0.342 177.230 176.870 0.029 0.000 2.641 75 L CA 1.785 56.645 54.840 0.033 0.000 1.442 75 L CB -0.733 41.345 42.059 0.033 0.000 2.969 75 L HN 0.432 nan 8.230 nan 0.000 1.079 76 E N -0.139 120.076 120.200 0.024 0.000 2.503 76 E HA 0.139 4.489 4.350 -0.000 0.000 0.304 76 E C -0.740 175.868 176.600 0.012 0.000 1.096 76 E CA 0.622 57.031 56.400 0.015 0.000 0.621 76 E CB 0.280 29.986 29.700 0.010 0.000 1.270 76 E HN 0.728 nan 8.360 nan 0.000 0.404 77 T N -1.787 112.775 114.554 0.012 0.000 2.854 77 T HA 0.109 4.459 4.350 -0.000 0.000 0.336 77 T C 0.690 175.394 174.700 0.007 0.000 1.095 77 T CA -0.339 61.769 62.100 0.014 0.000 1.118 77 T CB 0.817 69.693 68.868 0.012 0.000 1.025 77 T HN 0.054 nan 8.240 nan 0.000 0.549 78 V N 3.879 123.799 119.914 0.010 0.000 2.385 78 V HA 0.325 4.445 4.120 -0.000 0.000 0.269 78 V C 1.547 177.642 176.094 0.001 0.000 1.043 78 V CA 0.216 62.517 62.300 0.001 0.000 0.906 78 V CB 0.732 32.555 31.823 0.001 0.000 0.995 78 V HN 1.244 nan 8.190 nan 0.000 0.467 79 T N 1.923 116.474 114.554 -0.005 0.000 3.023 79 T HA 0.281 4.631 4.350 -0.000 0.000 0.253 79 T C 0.424 175.120 174.700 -0.006 0.000 1.038 79 T CA -0.072 62.026 62.100 -0.004 0.000 0.962 79 T CB 0.160 69.025 68.868 -0.005 0.000 1.018 79 T HN 0.284 nan 8.240 nan 0.000 0.521 80 I N 2.963 123.526 120.570 -0.012 0.000 2.581 80 I HA 0.582 4.752 4.170 -0.000 0.000 0.288 80 I C 0.515 176.627 176.117 -0.008 0.000 1.047 80 I CA -1.570 59.723 61.300 -0.013 0.000 1.374 80 I CB 0.597 38.585 38.000 -0.021 0.000 1.423 80 I HN 0.326 nan 8.210 nan 0.000 0.549 81 A N 5.035 127.852 122.820 -0.005 0.000 2.545 81 A HA 0.204 4.524 4.320 -0.000 0.000 0.253 81 A C 1.088 178.674 177.584 0.003 0.000 1.074 81 A CA 0.851 52.889 52.037 0.002 0.000 0.760 81 A CB -0.102 18.900 19.000 0.003 0.000 1.005 81 A HN 0.877 nan 8.150 nan 0.000 0.506 82 S N 2.034 117.740 115.700 0.010 0.000 2.460 82 S HA 0.141 4.611 4.470 -0.000 0.000 0.226 82 S C 0.728 175.348 174.600 0.033 0.000 1.057 82 S CA 0.901 59.109 58.200 0.014 0.000 0.948 82 S CB -0.542 62.669 63.200 0.018 0.000 0.822 82 S HN 1.190 nan 8.310 nan 0.000 0.512 83 K N -1.081 119.341 120.400 0.037 0.000 5.504 83 K HA -0.148 4.172 4.320 -0.000 0.000 0.578 83 K C -0.122 176.519 176.600 0.069 0.000 2.575 83 K CA 0.424 56.742 56.287 0.053 0.000 2.024 83 K CB -1.343 31.192 32.500 0.058 0.000 2.552 83 K HN 0.303 nan 8.250 nan 0.000 0.185 84 A N 2.505 125.373 122.820 0.080 0.000 1.878 84 A HA 0.683 5.003 4.320 -0.000 0.000 0.188 84 A C 1.029 178.686 177.584 0.122 0.000 2.104 84 A CA 1.477 53.560 52.037 0.077 0.000 1.140 84 A CB -0.434 18.595 19.000 0.048 0.000 1.057 84 A HN 2.273 nan 8.150 nan 0.000 0.646 85 G N 0.698 109.571 108.800 0.123 0.000 2.855 85 G HA2 0.094 4.054 3.960 -0.000 0.000 0.352 85 G HA3 0.094 4.054 3.960 -0.000 0.000 0.352 85 G C 0.127 175.102 174.900 0.125 0.000 1.415 85 G CA 0.624 45.836 45.100 0.187 0.000 0.871 85 G HN 2.176 nan 8.290 nan 0.000 0.543 86 D N -0.409 120.092 120.400 0.168 0.000 2.845 86 D HA -0.279 4.361 4.640 -0.000 0.000 0.229 86 D C 0.562 176.864 176.300 0.003 0.000 1.170 86 D CA 1.838 55.874 54.000 0.059 0.000 0.717 86 D CB -1.082 39.666 40.800 -0.086 0.000 1.073 86 D HN 1.721 nan 8.370 nan 0.000 0.424 87 E N -1.735 118.478 120.200 0.022 0.000 2.271 87 E HA -0.160 4.190 4.350 -0.000 0.000 0.223 87 E C 0.716 177.309 176.600 -0.012 0.000 1.223 87 E CA 1.323 57.727 56.400 0.008 0.000 0.704 87 E CB -1.632 28.072 29.700 0.006 0.000 1.194 87 E HN 0.880 nan 8.360 nan 0.000 0.375 88 G N -0.684 108.106 108.800 -0.016 0.000 3.019 88 G HA2 0.088 4.048 3.960 -0.000 0.000 0.125 88 G HA3 0.088 4.048 3.960 -0.000 0.000 0.125 88 G C 0.499 175.385 174.900 -0.023 0.000 1.193 88 G CA 0.029 45.112 45.100 -0.028 0.000 1.432 88 G HN 0.002 nan 8.290 nan 0.000 0.687 89 K N -0.319 120.052 120.400 -0.048 0.000 2.074 89 K HA 0.601 4.921 4.320 -0.000 0.000 0.214 89 K C 1.151 177.745 176.600 -0.010 0.000 1.029 89 K CA 0.372 56.642 56.287 -0.028 0.000 0.966 89 K CB -0.620 31.855 32.500 -0.041 0.000 0.945 89 K HN 0.351 nan 8.250 nan 0.000 0.453 90 L N -3.245 117.954 121.223 -0.039 0.000 3.317 90 L HA 0.242 4.582 4.340 -0.000 0.000 0.224 90 L C -0.298 176.563 176.870 -0.015 0.000 1.944 90 L CA -0.390 54.471 54.840 0.035 0.000 1.937 90 L CB 0.847 42.946 42.059 0.066 0.000 1.936 90 L HN 0.149 nan 8.230 nan 0.000 0.556 91 F N -0.891 119.065 119.950 0.010 0.000 2.953 91 F HA 0.521 5.048 4.527 -0.000 0.000 0.382 91 F C 0.362 176.166 175.800 0.007 0.000 0.965 91 F CA 0.446 58.450 58.000 0.007 0.000 1.081 91 F CB 1.615 40.618 39.000 0.005 0.000 1.132 91 F HN 0.467 nan 8.300 nan 0.000 0.567 92 G N -0.006 108.890 108.800 0.160 0.000 2.398 92 G HA2 0.291 4.251 3.960 -0.000 0.000 0.251 92 G HA3 0.291 4.251 3.960 -0.000 0.000 0.251 92 G C -1.299 173.641 174.900 0.067 0.000 1.277 92 G CA -0.288 44.872 45.100 0.099 0.000 0.927 92 G HN 0.311 nan 8.290 nan 0.000 0.477 93 S N 0.222 115.952 115.700 0.050 0.000 2.513 93 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 93 S C 0.957 175.572 174.600 0.025 0.000 1.254 93 S CA -0.662 57.557 58.200 0.031 0.000 1.053 93 S CB 1.118 64.332 63.200 0.024 0.000 0.958 93 S HN 0.683 nan 8.310 nan 0.000 0.491 94 I N 1.925 122.504 120.570 0.014 0.000 3.883 94 I HA 0.247 4.417 4.170 -0.000 0.000 0.326 94 I C 1.683 177.801 176.117 0.001 0.000 1.283 94 I CA 0.673 61.977 61.300 0.006 0.000 1.161 94 I CB -1.802 36.199 38.000 0.001 0.000 1.012 94 I HN 1.065 nan 8.210 nan 0.000 0.421 95 G N 2.320 111.122 108.800 0.003 0.000 3.675 95 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.275 95 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.275 95 G C 0.586 175.485 174.900 -0.001 0.000 1.648 95 G CA 0.294 45.395 45.100 0.002 0.000 1.093 95 G HN 0.366 nan 8.290 nan 0.000 0.617 96 T N -2.351 112.199 114.554 -0.005 0.000 3.630 96 T HA 0.745 5.095 4.350 -0.000 0.000 0.238 96 T C -0.129 174.561 174.700 -0.017 0.000 1.195 96 T CA 0.250 62.345 62.100 -0.008 0.000 1.433 96 T CB 0.514 69.380 68.868 -0.004 0.000 0.940 96 T HN 0.960 nan 8.240 nan 0.000 0.641 97 R N 0.854 121.341 120.500 -0.022 0.000 3.963 97 R HA 0.335 4.675 4.340 -0.000 0.000 0.314 97 R C -2.128 174.155 176.300 -0.029 0.000 0.853 97 R CA -0.248 55.835 56.100 -0.029 0.000 1.136 97 R CB 0.281 30.567 30.300 -0.024 0.000 1.382 97 R HN 0.296 nan 8.270 nan 0.000 0.465 98 D N 3.747 124.124 120.400 -0.040 0.000 3.554 98 D HA 0.045 4.685 4.640 -0.000 0.000 0.120 98 D C -0.469 175.792 176.300 -0.066 0.000 0.818 98 D CA 0.136 54.111 54.000 -0.042 0.000 2.049 98 D CB 0.078 40.862 40.800 -0.027 0.000 0.392 98 D HN 0.297 nan 8.370 nan 0.000 0.914 99 I N -0.700 119.824 120.570 -0.077 0.000 2.926 99 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 99 I C 0.269 176.334 176.117 -0.087 0.000 0.901 99 I CA 0.117 61.350 61.300 -0.111 0.000 2.327 99 I CB -0.592 37.341 38.000 -0.112 0.000 1.697 99 I HN 0.212 nan 8.210 nan 0.000 0.450 100 A N 2.165 124.939 122.820 -0.078 0.000 2.316 100 A HA 0.484 4.804 4.320 -0.000 0.000 0.324 100 A C -1.031 176.513 177.584 -0.066 0.000 1.375 100 A CA -0.131 51.869 52.037 -0.062 0.000 0.882 100 A CB 0.144 19.108 19.000 -0.061 0.000 1.152 100 A HN 0.323 nan 8.150 nan 0.000 0.512 101 D N 2.953 123.324 120.400 -0.048 0.000 2.414 101 D HA 0.606 5.246 4.640 -0.000 0.000 0.232 101 D C 0.728 177.007 176.300 -0.035 0.000 1.070 101 D CA 0.192 54.165 54.000 -0.045 0.000 0.839 101 D CB 1.696 42.475 40.800 -0.036 0.000 1.079 101 D HN 0.532 nan 8.370 nan 0.000 0.521 102 A N 2.682 125.479 122.820 -0.039 0.000 2.847 102 A HA 0.072 4.392 4.320 -0.000 0.000 0.194 102 A C 1.427 178.998 177.584 -0.021 0.000 1.893 102 A CA 0.715 52.734 52.037 -0.028 0.000 0.983 102 A CB -0.782 18.199 19.000 -0.032 0.000 1.762 102 A HN 0.706 nan 8.150 nan 0.000 0.802 103 V N -2.561 117.342 119.914 -0.018 0.000 3.515 103 V HA 0.202 4.322 4.120 -0.000 0.000 0.298 103 V C 0.992 177.076 176.094 -0.017 0.000 1.206 103 V CA 1.210 63.502 62.300 -0.014 0.000 1.253 103 V CB -1.644 30.172 31.823 -0.011 0.000 1.035 103 V HN 1.059 nan 8.190 nan 0.000 0.428 104 T N -0.481 114.059 114.554 -0.022 0.000 7.879 104 T HA -0.274 4.076 4.350 -0.000 0.000 0.329 104 T C 0.410 175.096 174.700 -0.023 0.000 1.790 104 T CA 1.917 64.002 62.100 -0.025 0.000 2.688 104 T CB -1.239 67.617 68.868 -0.021 0.000 2.624 104 T HN 2.284 nan 8.240 nan 0.000 1.233 105 A N -1.119 121.688 122.820 -0.021 0.000 2.411 105 A HA 0.731 5.051 4.320 -0.000 0.000 0.303 105 A C -0.230 177.344 177.584 -0.016 0.000 1.038 105 A CA 0.412 52.438 52.037 -0.019 0.000 1.011 105 A CB 0.187 19.178 19.000 -0.015 0.000 1.505 105 A HN 1.283 nan 8.150 nan 0.000 0.380 106 A N 0.810 123.619 122.820 -0.017 0.000 3.005 106 A HA 0.893 5.213 4.320 -0.000 0.000 0.282 106 A C 1.390 178.967 177.584 -0.011 0.000 1.218 106 A CA 0.256 52.285 52.037 -0.013 0.000 0.703 106 A CB -0.461 18.531 19.000 -0.014 0.000 1.387 106 A HN 2.017 nan 8.150 nan 0.000 0.592 107 G N -0.540 108.255 108.800 -0.008 0.000 2.507 107 G HA2 0.060 4.020 3.960 -0.000 0.000 0.221 107 G HA3 0.060 4.020 3.960 -0.000 0.000 0.221 107 G C 0.837 175.734 174.900 -0.006 0.000 1.119 107 G CA 1.907 47.004 45.100 -0.005 0.000 0.751 107 G HN 1.748 nan 8.290 nan 0.000 0.574 108 V N -2.869 117.038 119.914 -0.012 0.000 2.863 108 V HA 0.848 4.968 4.120 -0.000 0.000 0.307 108 V C -0.163 175.917 176.094 -0.023 0.000 1.061 108 V CA -1.011 61.279 62.300 -0.016 0.000 1.024 108 V CB 1.951 33.758 31.823 -0.028 0.000 1.049 108 V HN 0.060 nan 8.190 nan 0.000 0.471 109 E N 1.104 121.291 120.200 -0.023 0.000 2.604 109 E HA 0.708 5.058 4.350 -0.000 0.000 0.201 109 E C -1.001 175.580 176.600 -0.032 0.000 0.728 109 E CA -0.063 56.323 56.400 -0.023 0.000 1.030 109 E CB 1.633 31.326 29.700 -0.011 0.000 1.759 109 E HN 1.013 nan 8.360 nan 0.000 0.377 110 V N -0.970 118.931 119.914 -0.023 0.000 2.409 110 V HA 0.962 5.082 4.120 -0.000 0.000 0.291 110 V C -0.107 175.977 176.094 -0.016 0.000 1.020 110 V CA 0.008 62.293 62.300 -0.025 0.000 0.848 110 V CB 0.438 32.249 31.823 -0.021 0.000 0.990 110 V HN 0.698 nan 8.190 nan 0.000 0.430 111 A N 5.148 127.958 122.820 -0.018 0.000 3.102 111 A HA 0.766 5.086 4.320 -0.000 0.000 0.183 111 A C 0.215 177.795 177.584 -0.005 0.000 0.985 111 A CA -0.507 51.528 52.037 -0.005 0.000 1.237 111 A CB 0.713 19.718 19.000 0.009 0.000 1.856 111 A HN 0.708 nan 8.150 nan 0.000 0.670 112 K N -0.776 119.627 120.400 0.005 0.000 2.209 112 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 112 K C -0.430 176.176 176.600 0.011 0.000 1.062 112 K CA -0.447 55.845 56.287 0.007 0.000 1.003 112 K CB 0.846 33.355 32.500 0.015 0.000 1.495 112 K HN 0.277 nan 8.250 nan 0.000 0.641 113 S N 2.168 117.879 115.700 0.019 0.000 3.513 113 S HA 0.066 4.536 4.470 -0.000 0.000 0.209 113 S C 0.484 175.119 174.600 0.060 0.000 1.446 113 S CA -0.031 58.185 58.200 0.027 0.000 1.150 113 S CB -0.437 62.774 63.200 0.019 0.000 1.266 113 S HN 0.381 nan 8.310 nan 0.000 0.502 114 E N 0.885 121.146 120.200 0.102 0.000 2.204 114 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 114 E C 1.182 177.924 176.600 0.237 0.000 0.989 114 E CA 0.577 57.086 56.400 0.181 0.000 0.824 114 E CB -0.157 29.739 29.700 0.327 0.000 0.756 114 E HN 0.607 nan 8.360 nan 0.000 0.477 115 V N 0.441 120.493 119.914 0.229 0.000 3.503 115 V HA 0.179 4.299 4.120 -0.000 0.000 0.300 115 V C 0.205 176.367 176.094 0.113 0.000 1.099 115 V CA -0.642 61.783 62.300 0.209 0.000 1.117 115 V CB 0.727 32.616 31.823 0.111 0.000 1.122 115 V HN 0.193 nan 8.190 nan 0.000 0.476 116 R N 1.212 121.773 120.500 0.103 0.000 2.905 116 R HA 0.941 5.281 4.340 -0.000 0.000 0.260 116 R C -1.678 174.666 176.300 0.072 0.000 1.086 116 R CA -1.095 55.049 56.100 0.073 0.000 0.978 116 R CB 1.781 32.121 30.300 0.067 0.000 1.215 116 R HN 0.683 nan 8.270 nan 0.000 0.480 117 L N 0.147 121.409 121.223 0.064 0.000 2.666 117 L HA 0.316 4.656 4.340 -0.000 0.000 0.259 117 L C -2.179 174.725 176.870 0.057 0.000 0.919 117 L CA -1.714 53.169 54.840 0.073 0.000 0.927 117 L CB 3.067 45.168 42.059 0.070 0.000 1.423 117 L HN 0.599 nan 8.230 nan 0.000 0.426 118 P HA -0.046 nan 4.420 nan 0.000 0.222 118 P C -0.186 177.135 177.300 0.034 0.000 1.142 118 P CA 1.174 64.298 63.100 0.042 0.000 0.788 118 P CB 0.201 31.924 31.700 0.038 0.000 0.767 119 N N -2.199 116.524 118.700 0.039 0.000 3.100 119 N HA 0.498 5.238 4.740 -0.000 0.000 0.344 119 N C 0.173 175.702 175.510 0.031 0.000 1.413 119 N CA -0.514 52.555 53.050 0.031 0.000 0.752 119 N CB 0.073 38.578 38.487 0.030 0.000 1.519 119 N HN -0.268 nan 8.380 nan 0.000 0.620 120 G N -0.189 108.626 108.800 0.026 0.000 3.506 120 G HA2 0.448 4.408 3.960 -0.000 0.000 0.268 120 G HA3 0.448 4.408 3.960 -0.000 0.000 0.268 120 G C -0.802 174.114 174.900 0.026 0.000 0.959 120 G CA -0.190 44.924 45.100 0.024 0.000 1.823 120 G HN 0.454 nan 8.290 nan 0.000 0.615 121 V N 1.001 120.934 119.914 0.030 0.000 3.327 121 V HA -0.181 3.939 4.120 -0.000 0.000 0.455 121 V C 0.240 176.360 176.094 0.043 0.000 0.681 121 V CA -0.402 61.916 62.300 0.030 0.000 1.970 121 V CB -1.491 30.347 31.823 0.024 0.000 2.431 121 V HN 0.616 nan 8.190 nan 0.000 0.494 122 L N 5.770 127.034 121.223 0.068 0.000 2.371 122 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 122 L C 1.270 178.211 176.870 0.119 0.000 1.124 122 L CA -0.075 54.828 54.840 0.105 0.000 0.816 122 L CB 1.140 43.304 42.059 0.175 0.000 1.129 122 L HN 0.660 nan 8.230 nan 0.000 0.448 123 R N -0.044 120.514 120.500 0.097 0.000 2.549 123 R HA 0.136 4.476 4.340 -0.000 0.000 0.344 123 R C -0.226 176.123 176.300 0.081 0.000 0.979 123 R CA -0.231 55.919 56.100 0.084 0.000 1.140 123 R CB 0.476 30.796 30.300 0.034 0.000 1.377 123 R HN 0.501 nan 8.270 nan 0.000 0.541 124 T N 3.457 118.058 114.554 0.080 0.000 2.800 124 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 124 T C 0.591 175.314 174.700 0.039 0.000 0.939 124 T CA 0.450 62.568 62.100 0.029 0.000 1.199 124 T CB 0.121 68.979 68.868 -0.016 0.000 0.899 124 T HN 0.250 nan 8.240 nan 0.000 0.555 125 T N 1.929 116.506 114.554 0.039 0.000 2.758 125 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 125 T C 1.171 175.887 174.700 0.026 0.000 0.963 125 T CA -0.098 62.029 62.100 0.046 0.000 1.201 125 T CB 0.606 69.494 68.868 0.033 0.000 0.906 125 T HN 0.727 nan 8.240 nan 0.000 0.528 126 G N 2.692 111.515 108.800 0.037 0.000 2.440 126 G HA2 0.253 4.213 3.960 -0.000 0.000 0.114 126 G HA3 0.253 4.213 3.960 -0.000 0.000 0.114 126 G C -1.065 173.850 174.900 0.024 0.000 0.940 126 G CA -0.454 44.653 45.100 0.012 0.000 1.305 126 G HN 0.781 nan 8.290 nan 0.000 0.525 127 E N -0.368 119.821 120.200 -0.019 0.000 2.392 127 E HA 0.647 4.997 4.350 -0.000 0.000 0.269 127 E C -1.731 174.825 176.600 -0.073 0.000 0.924 127 E CA -0.786 55.616 56.400 0.002 0.000 0.784 127 E CB 2.051 31.744 29.700 -0.010 0.000 1.292 127 E HN 0.397 nan 8.360 nan 0.000 0.447 128 H N 1.953 121.033 119.070 0.017 0.000 3.240 128 H HA 0.166 4.722 4.556 -0.000 0.000 0.326 128 H C -1.115 174.230 175.328 0.028 0.000 1.015 128 H CA -0.299 55.762 56.048 0.022 0.000 1.504 128 H CB 1.539 31.314 29.762 0.022 0.000 1.754 128 H HN 0.466 nan 8.280 nan 0.000 0.505 129 E N 2.486 122.751 120.200 0.107 0.000 2.411 129 E HA 0.098 4.448 4.350 -0.000 0.000 0.228 129 E C 0.805 177.478 176.600 0.121 0.000 1.169 129 E CA -0.333 56.125 56.400 0.096 0.000 1.421 129 E CB 0.362 30.092 29.700 0.050 0.000 1.333 129 E HN 0.400 nan 8.360 nan 0.000 0.434 130 V N -1.272 118.744 119.914 0.171 0.000 3.432 130 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 130 V C 0.527 176.720 176.094 0.165 0.000 1.107 130 V CA -0.756 61.644 62.300 0.167 0.000 1.153 130 V CB 1.209 33.135 31.823 0.171 0.000 1.072 130 V HN 0.250 nan 8.190 nan 0.000 0.485 131 S N 1.688 117.494 115.700 0.176 0.000 2.607 131 S HA 0.861 5.331 4.470 -0.000 0.000 0.303 131 S C -0.883 173.861 174.600 0.240 0.000 1.086 131 S CA -0.588 57.748 58.200 0.225 0.000 0.995 131 S CB 1.821 65.174 63.200 0.255 0.000 1.084 131 S HN 1.570 nan 8.310 nan 0.000 0.507 132 F N 0.374 120.362 119.950 0.063 0.000 2.601 132 F HA 0.759 5.286 4.527 -0.000 0.000 0.309 132 F C -1.344 174.395 175.800 -0.102 0.000 1.089 132 F CA -0.668 57.328 58.000 -0.008 0.000 0.940 132 F CB 1.932 40.936 39.000 0.007 0.000 1.273 132 F HN 0.604 nan 8.300 nan 0.000 0.450 133 Q N 3.245 122.428 119.800 -1.028 0.000 2.337 133 Q HA 0.651 4.991 4.340 -0.000 0.000 0.270 133 Q C -0.720 174.702 176.000 -0.962 0.000 1.043 133 Q CA -0.372 54.815 55.803 -1.027 0.000 0.794 133 Q CB 2.261 30.690 28.738 -0.515 0.000 1.281 133 Q HN 0.727 nan 8.270 nan 0.000 0.446 134 V N 2.634 122.099 119.914 -0.748 0.000 3.509 134 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 134 V C -0.965 175.077 176.094 -0.087 0.000 1.618 134 V CA 0.192 62.340 62.300 -0.253 0.000 1.088 134 V CB 0.614 32.456 31.823 0.031 0.000 0.909 134 V HN 0.856 nan 8.190 nan 0.000 0.429 135 H N -1.182 117.717 119.070 -0.285 0.000 2.902 135 H HA 0.329 4.885 4.556 -0.000 0.000 0.297 135 H C -0.181 175.014 175.328 -0.223 0.000 1.406 135 H CA 0.309 56.246 56.048 -0.185 0.000 1.134 135 H CB 1.826 31.518 29.762 -0.115 0.000 1.833 135 H HN -0.098 nan 8.280 nan 0.000 0.527 136 S N 0.519 116.001 115.700 -0.363 0.000 2.754 136 S HA 0.079 4.549 4.470 -0.000 0.000 0.223 136 S C 0.532 175.180 174.600 0.080 0.000 0.951 136 S CA 0.510 58.613 58.200 -0.162 0.000 0.954 136 S CB 0.036 63.106 63.200 -0.217 0.000 0.780 136 S HN 0.464 nan 8.310 nan 0.000 0.509 137 E N -0.784 119.518 120.200 0.170 0.000 2.701 137 E HA 0.120 4.471 4.350 -0.000 0.000 0.201 137 E C -0.350 176.393 176.600 0.239 0.000 0.961 137 E CA -0.035 56.510 56.400 0.241 0.000 1.659 137 E CB 0.391 30.218 29.700 0.211 0.000 1.970 137 E HN 0.094 nan 8.360 nan 0.000 1.021 138 V N 2.865 122.803 119.914 0.040 0.000 2.637 138 V HA 0.147 4.267 4.120 -0.000 0.000 0.296 138 V C -0.371 175.601 176.094 -0.204 0.000 1.046 138 V CA 0.701 63.010 62.300 0.014 0.000 1.066 138 V CB 0.056 31.857 31.823 -0.037 0.000 0.968 138 V HN 0.056 nan 8.190 nan 0.000 0.483 139 F N 1.338 121.270 119.950 -0.029 0.000 3.043 139 F HA 0.909 5.436 4.527 -0.000 0.000 0.357 139 F C 0.297 176.182 175.800 0.141 0.000 1.302 139 F CA -0.450 57.540 58.000 -0.016 0.000 1.069 139 F CB 1.271 40.274 39.000 0.005 0.000 1.539 139 F HN 0.526 nan 8.300 nan 0.000 0.505 140 A N 0.439 123.497 122.820 0.397 0.000 2.566 140 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 140 A C -1.719 175.995 177.584 0.216 0.000 1.059 140 A CA -0.781 51.444 52.037 0.314 0.000 0.691 140 A CB 1.574 20.807 19.000 0.390 0.000 1.282 140 A HN 0.622 nan 8.150 nan 0.000 0.401 141 K N 1.378 121.868 120.400 0.150 0.000 2.637 141 K HA 0.574 4.894 4.320 -0.000 0.000 0.248 141 K C -0.485 176.164 176.600 0.082 0.000 0.971 141 K CA -0.493 55.858 56.287 0.106 0.000 0.858 141 K CB 2.120 34.666 32.500 0.077 0.000 1.170 141 K HN 0.935 nan 8.250 nan 0.000 0.443 142 V N 0.437 120.400 119.914 0.082 0.000 3.204 142 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 142 V C -0.106 176.030 176.094 0.071 0.000 1.324 142 V CA -0.729 61.611 62.300 0.065 0.000 1.042 142 V CB 1.087 32.942 31.823 0.053 0.000 1.167 142 V HN 0.743 nan 8.190 nan 0.000 0.478 143 I N -1.432 119.178 120.570 0.067 0.000 3.939 143 I HA 0.991 5.161 4.170 -0.000 0.000 0.268 143 I C -0.493 175.678 176.117 0.089 0.000 1.087 143 I CA -0.625 60.722 61.300 0.079 0.000 1.350 143 I CB 1.492 39.523 38.000 0.051 0.000 1.285 143 I HN 0.849 nan 8.210 nan 0.000 0.417 144 V N -1.762 118.199 119.914 0.079 0.000 3.168 144 V HA 0.702 4.822 4.120 -0.000 0.000 0.305 144 V C -1.574 174.551 176.094 0.051 0.000 1.631 144 V CA -0.630 61.711 62.300 0.069 0.000 1.005 144 V CB 1.190 33.081 31.823 0.114 0.000 1.059 144 V HN 1.090 nan 8.190 nan 0.000 0.481 145 N N -1.366 117.361 118.700 0.046 0.000 3.043 145 N HA 0.743 5.483 4.740 -0.000 0.000 0.243 145 N C -1.358 174.172 175.510 0.034 0.000 1.347 145 N CA 0.195 53.266 53.050 0.035 0.000 0.896 145 N CB 2.231 40.732 38.487 0.024 0.000 1.501 145 N HN 1.766 nan 8.380 nan 0.000 0.504 146 V N -0.556 119.377 119.914 0.031 0.000 3.141 146 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 146 V C 0.202 176.312 176.094 0.025 0.000 1.157 146 V CA -0.050 62.268 62.300 0.031 0.000 1.041 146 V CB 1.392 33.237 31.823 0.036 0.000 1.071 146 V HN 0.727 nan 8.190 nan 0.000 0.441 147 V N -3.140 116.791 119.914 0.027 0.000 3.151 147 V HA 0.850 4.970 4.120 -0.000 0.000 0.235 147 V C 0.809 176.920 176.094 0.028 0.000 1.501 147 V CA 0.399 62.714 62.300 0.024 0.000 1.211 147 V CB -0.200 31.635 31.823 0.020 0.000 1.049 147 V HN 3.034 nan 8.190 nan 0.000 0.455 148 A N 1.022 123.865 122.820 0.037 0.000 1.997 148 A HA -0.077 4.243 4.320 -0.000 0.000 0.385 148 A C -0.100 177.514 177.584 0.049 0.000 0.995 148 A CA 0.692 52.758 52.037 0.048 0.000 0.566 148 A CB -1.960 17.064 19.000 0.041 0.000 2.157 148 A HN 0.854 nan 8.150 nan 0.000 0.333 149 E N 0.000 120.237 120.200 0.061 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.427 56.400 0.045 0.000 0.976 149 E CB 0.000 29.720 29.700 0.033 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440