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 2xoi_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.034 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.717 29.700 0.028 0.000 0.812 3 T N 0.623 115.200 114.554 0.038 0.000 2.828 3 T HA 0.496 4.847 4.350 0.002 0.000 0.290 3 T C 1.332 176.066 174.700 0.057 0.000 1.019 3 T CA 0.156 62.281 62.100 0.042 0.000 1.031 3 T CB 1.529 70.420 68.868 0.039 0.000 1.001 3 T HN 0.527 nan 8.240 nan 0.000 0.531 4 A N 1.464 124.319 122.820 0.058 0.000 1.902 4 A HA 0.180 4.502 4.320 0.002 0.000 0.217 4 A C 2.662 180.312 177.584 0.110 0.000 1.181 4 A CA 1.783 53.868 52.037 0.079 0.000 0.623 4 A CB -1.533 17.503 19.000 0.061 0.000 0.818 4 A HN 1.261 nan 8.150 nan 0.000 0.443 5 A N -0.165 122.703 122.820 0.079 0.000 1.902 5 A HA 0.165 4.486 4.320 0.002 0.000 0.217 5 A C 2.487 180.160 177.584 0.148 0.000 1.181 5 A CA 2.052 54.143 52.037 0.090 0.000 0.623 5 A CB -0.956 18.068 19.000 0.040 0.000 0.818 5 A HN 1.051 nan 8.150 nan 0.000 0.443 6 A N -0.313 122.571 122.820 0.106 0.000 1.930 6 A HA -0.129 4.192 4.320 0.002 0.000 0.217 6 A C 2.114 179.759 177.584 0.102 0.000 1.175 6 A CA 1.902 53.996 52.037 0.096 0.000 0.627 6 A CB -0.412 18.625 19.000 0.062 0.000 0.815 6 A HN 0.566 nan 8.150 nan 0.000 0.443 7 K N -1.373 119.092 120.400 0.108 0.000 2.057 7 K HA -0.159 4.162 4.320 0.002 0.000 0.207 7 K C 1.791 178.460 176.600 0.114 0.000 1.049 7 K CA 1.627 57.967 56.287 0.088 0.000 0.931 7 K CB -0.346 32.209 32.500 0.090 0.000 0.714 7 K HN 0.394 nan 8.250 nan 0.000 0.440 8 F N 2.257 122.250 119.950 0.073 0.000 2.126 8 F HA -0.170 4.357 4.527 0.001 0.000 0.299 8 F C 1.838 177.702 175.800 0.107 0.000 1.096 8 F CA 1.737 59.821 58.000 0.140 0.000 1.255 8 F CB 0.014 39.095 39.000 0.135 0.000 0.997 8 F HN 0.141 nan 8.300 nan 0.000 0.479 9 E N -0.138 120.196 120.200 0.224 0.000 2.077 9 E HA -0.257 4.094 4.350 0.002 0.000 0.193 9 E C 2.328 178.930 176.600 0.002 0.000 0.989 9 E CA 1.159 57.630 56.400 0.118 0.000 0.800 9 E CB -0.282 29.509 29.700 0.152 0.000 0.746 9 E HN 0.418 nan 8.360 nan 0.000 0.452 10 R N 0.953 121.447 120.500 -0.010 0.000 2.075 10 R HA -0.131 4.210 4.340 0.002 0.000 0.232 10 R C 2.180 178.421 176.300 -0.098 0.000 1.126 10 R CA 1.344 57.426 56.100 -0.030 0.000 0.963 10 R CB 0.094 30.382 30.300 -0.020 0.000 0.858 10 R HN 0.167 nan 8.270 nan 0.000 0.435 11 Q N -1.390 118.246 119.800 -0.274 0.000 2.187 11 Q HA -0.114 4.227 4.340 0.002 0.000 0.199 11 Q C 0.801 176.217 176.000 -0.973 0.000 0.957 11 Q CA 1.384 56.814 55.803 -0.621 0.000 0.857 11 Q CB 0.341 28.572 28.738 -0.844 0.000 0.929 11 Q HN 0.637 nan 8.270 nan 0.000 0.453 12 H N -2.382 116.375 119.070 -0.522 0.000 3.440 12 H HA 0.232 4.789 4.556 0.001 0.000 0.259 12 H C -0.249 174.866 175.328 -0.355 0.000 1.120 12 H CA -0.363 55.260 56.048 -0.708 0.000 1.191 12 H CB 0.928 30.019 29.762 -1.118 0.000 1.537 12 H HN -0.012 nan 8.280 nan 0.000 0.547 13 M N 1.252 120.818 119.600 -0.057 0.000 2.180 13 M HA 0.238 4.719 4.480 0.002 0.000 0.350 13 M C -0.890 175.492 176.300 0.137 0.000 1.125 13 M CA -0.308 55.027 55.300 0.059 0.000 1.031 13 M CB 1.282 33.931 32.600 0.082 0.000 1.623 13 M HN 0.076 nan 8.290 nan 0.000 0.451 14 D N 1.801 122.283 120.400 0.137 0.000 2.621 14 D HA 0.222 4.863 4.640 0.002 0.000 0.274 14 D C -0.926 175.505 176.300 0.219 0.000 1.215 14 D CA 0.003 54.096 54.000 0.156 0.000 0.810 14 D CB 0.798 41.700 40.800 0.169 0.000 1.248 14 D HN 0.362 nan 8.370 nan 0.000 0.517 15 S N 1.015 116.801 115.700 0.142 0.000 2.525 15 S HA 0.483 4.954 4.470 0.002 0.000 0.285 15 S C -0.231 174.435 174.600 0.110 0.000 1.283 15 S CA 0.078 58.357 58.200 0.131 0.000 1.072 15 S CB 0.693 63.948 63.200 0.092 0.000 0.867 15 S HN 0.334 nan 8.310 nan 0.000 0.492 16 S N 1.306 117.068 115.700 0.104 0.000 2.548 16 S HA 0.395 4.866 4.470 0.002 0.000 0.278 16 S C -0.307 174.299 174.600 0.011 0.000 1.150 16 S CA -1.057 57.161 58.200 0.032 0.000 0.907 16 S CB 1.723 64.908 63.200 -0.025 0.000 1.108 16 S HN 0.802 nan 8.310 nan 0.000 0.459 17 T N -0.050 114.502 114.554 -0.002 0.000 2.889 17 T HA 0.656 5.007 4.350 0.002 0.000 0.291 17 T C 0.765 175.441 174.700 -0.039 0.000 0.995 17 T CA 0.141 62.234 62.100 -0.010 0.000 1.092 17 T CB 0.913 69.780 68.868 -0.001 0.000 0.954 17 T HN 1.832 nan 8.240 nan 0.000 0.506 18 S N 0.200 115.873 115.700 -0.045 0.000 3.749 18 S HA 0.102 4.573 4.470 0.002 0.000 0.348 18 S C 0.583 175.114 174.600 -0.115 0.000 1.045 18 S CA 0.099 58.261 58.200 -0.064 0.000 1.051 18 S CB -2.308 60.863 63.200 -0.048 0.000 0.898 18 S HN 2.064 nan 8.310 nan 0.000 0.472 19 A N 0.034 122.751 122.820 -0.173 0.000 2.545 19 A HA 0.610 4.931 4.320 0.002 0.000 0.253 19 A C 0.991 178.403 177.584 -0.286 0.000 1.074 19 A CA 0.965 52.798 52.037 -0.341 0.000 0.760 19 A CB -0.139 18.477 19.000 -0.639 0.000 1.005 19 A HN 2.254 nan 8.150 nan 0.000 0.506 20 A N 3.556 126.211 122.820 -0.275 0.000 3.317 20 A HA 0.543 4.864 4.320 0.002 0.000 0.307 20 A C 0.303 177.758 177.584 -0.215 0.000 1.003 20 A CA -0.327 51.592 52.037 -0.196 0.000 0.882 20 A CB -0.214 18.715 19.000 -0.119 0.000 1.136 20 A HN 0.799 nan 8.150 nan 0.000 0.488 21 S N 2.052 117.547 115.700 -0.341 0.000 2.555 21 S HA 0.256 4.727 4.470 0.002 0.000 0.293 21 S C 1.130 175.653 174.600 -0.128 0.000 1.248 21 S CA 0.432 58.395 58.200 -0.395 0.000 1.096 21 S CB 0.175 62.934 63.200 -0.736 0.000 0.881 21 S HN 1.060 nan 8.310 nan 0.000 0.498 22 S N 2.996 118.689 115.700 -0.011 0.000 2.617 22 S HA 0.136 4.607 4.470 0.002 0.000 0.259 22 S C 1.538 176.176 174.600 0.064 0.000 1.301 22 S CA -0.190 58.025 58.200 0.025 0.000 0.984 22 S CB 0.494 63.717 63.200 0.037 0.000 0.954 22 S HN 0.736 nan 8.310 nan 0.000 0.572 23 S N 0.860 116.590 115.700 0.050 0.000 2.469 23 S HA -0.097 4.374 4.470 0.002 0.000 0.238 23 S C 1.054 175.704 174.600 0.083 0.000 0.998 23 S CA 0.754 58.991 58.200 0.063 0.000 0.957 23 S CB -0.742 62.484 63.200 0.042 0.000 0.764 23 S HN 0.751 nan 8.310 nan 0.000 0.514 24 N N 0.210 118.958 118.700 0.080 0.000 2.353 24 N HA 0.100 4.841 4.740 0.002 0.000 0.185 24 N C 1.028 176.584 175.510 0.077 0.000 1.098 24 N CA 0.338 53.429 53.050 0.068 0.000 0.872 24 N CB -0.428 38.081 38.487 0.036 0.000 0.970 24 N HN 0.577 nan 8.380 nan 0.000 0.467 25 Y N 1.655 121.943 120.300 -0.021 0.000 2.053 25 Y HA -0.321 4.230 4.550 0.002 0.000 0.277 25 Y C 2.333 178.189 175.900 -0.074 0.000 1.159 25 Y CA 1.690 59.754 58.100 -0.059 0.000 1.125 25 Y CB -0.504 37.921 38.460 -0.059 0.000 0.969 25 Y HN 0.021 nan 8.280 nan 0.000 0.492 26 c N 0.972 119.619 118.600 0.078 0.000 2.425 26 c HA -0.183 4.389 4.570 0.002 0.000 0.277 26 c C 2.495 176.519 174.090 -0.109 0.000 1.280 26 c CA 1.218 57.520 56.329 -0.047 0.000 1.744 26 c CB -1.419 41.155 42.510 0.107 0.000 1.989 26 c HN 0.647 nan 8.230 nan 0.000 0.491 27 N N 0.800 119.523 118.700 0.039 0.000 2.104 27 N HA -0.155 4.586 4.740 0.002 0.000 0.190 27 N C 1.792 177.283 175.510 -0.031 0.000 1.024 27 N CA 1.423 54.523 53.050 0.084 0.000 0.853 27 N CB -0.471 38.070 38.487 0.090 0.000 1.008 27 N HN 0.684 nan 8.380 nan 0.000 0.424 28 Q N -0.539 119.187 119.800 -0.123 0.000 2.096 28 Q HA 0.113 4.454 4.340 0.002 0.000 0.197 28 Q C 1.929 177.775 176.000 -0.257 0.000 0.964 28 Q CA 0.733 56.434 55.803 -0.169 0.000 0.838 28 Q CB 0.029 28.657 28.738 -0.183 0.000 0.906 28 Q HN 0.278 nan 8.270 nan 0.000 0.444 29 M N -0.088 119.245 119.600 -0.446 0.000 2.200 29 M HA -0.054 4.427 4.480 0.002 0.000 0.265 29 M C 2.056 178.195 176.300 -0.268 0.000 1.066 29 M CA 1.167 56.132 55.300 -0.559 0.000 1.127 29 M CB -0.494 31.388 32.600 -1.197 0.000 1.379 29 M HN 0.294 nan 8.290 nan 0.000 0.420 30 M N -0.134 119.343 119.600 -0.205 0.000 2.213 30 M HA -0.182 4.299 4.480 0.002 0.000 0.263 30 M C 2.047 178.311 176.300 -0.060 0.000 1.062 30 M CA 1.450 56.667 55.300 -0.139 0.000 1.105 30 M CB -1.235 31.131 32.600 -0.391 0.000 1.385 30 M HN 0.281 nan 8.290 nan 0.000 0.417 31 K N 0.454 120.819 120.400 -0.058 0.000 2.007 31 K HA -0.104 4.217 4.320 0.002 0.000 0.206 31 K C 2.132 178.703 176.600 -0.048 0.000 1.047 31 K CA 1.781 58.051 56.287 -0.029 0.000 0.937 31 K CB 0.043 32.527 32.500 -0.027 0.000 0.718 31 K HN 0.344 nan 8.250 nan 0.000 0.438 32 S N 0.459 116.108 115.700 -0.086 0.000 2.423 32 S HA -0.029 4.443 4.470 0.002 0.000 0.231 32 S C 1.583 176.143 174.600 -0.066 0.000 1.014 32 S CA 0.459 58.608 58.200 -0.084 0.000 0.965 32 S CB -0.126 63.002 63.200 -0.121 0.000 0.785 32 S HN 0.226 nan 8.310 nan 0.000 0.495 33 R N 1.631 122.095 120.500 -0.060 0.000 2.356 33 R HA 0.252 4.593 4.340 0.002 0.000 0.234 33 R C -0.259 176.028 176.300 -0.022 0.000 0.929 33 R CA -0.011 56.073 56.100 -0.027 0.000 1.084 33 R CB -1.136 29.183 30.300 0.031 0.000 1.105 33 R HN 0.411 nan 8.270 nan 0.000 0.515 34 N N 0.625 119.314 118.700 -0.018 0.000 2.740 34 N HA -0.170 4.571 4.740 0.002 0.000 0.248 34 N C 0.114 175.623 175.510 -0.001 0.000 1.062 34 N CA 0.593 53.640 53.050 -0.004 0.000 0.704 34 N CB -1.550 36.935 38.487 -0.003 0.000 0.968 34 N HN 0.313 nan 8.380 nan 0.000 0.547 35 L N -0.952 120.270 121.223 -0.003 0.000 2.728 35 L HA 0.170 4.512 4.340 0.002 0.000 0.238 35 L C 1.378 178.283 176.870 0.059 0.000 1.143 35 L CA 0.846 55.683 54.840 -0.004 0.000 0.937 35 L CB 0.201 42.223 42.059 -0.062 0.000 1.225 35 L HN 0.303 nan 8.230 nan 0.000 0.507 36 T N -5.907 108.701 114.554 0.091 0.000 3.288 36 T HA 0.210 4.561 4.350 0.002 0.000 0.293 36 T C 1.139 175.968 174.700 0.215 0.000 1.008 36 T CA -0.466 61.739 62.100 0.174 0.000 0.929 36 T CB 0.322 69.295 68.868 0.176 0.000 1.152 36 T HN 0.041 nan 8.240 nan 0.000 0.517 37 K N 1.144 121.636 120.400 0.154 0.000 2.044 37 K HA 0.027 4.348 4.320 0.002 0.000 0.204 37 K C 1.214 177.956 176.600 0.236 0.000 1.049 37 K CA 1.456 57.837 56.287 0.157 0.000 0.945 37 K CB 0.077 32.626 32.500 0.081 0.000 0.724 37 K HN 0.226 nan 8.250 nan 0.000 0.440 38 D N 0.021 120.502 120.400 0.136 0.000 2.202 38 D HA -0.005 4.636 4.640 0.002 0.000 0.214 38 D C 0.778 176.955 176.300 -0.206 0.000 0.967 38 D CA 0.880 54.895 54.000 0.025 0.000 0.871 38 D CB 0.313 41.106 40.800 -0.012 0.000 1.020 38 D HN 0.197 nan 8.370 nan 0.000 0.474 39 R N -1.149 119.265 120.500 -0.143 0.000 2.781 39 R HA 0.536 4.877 4.340 0.002 0.000 0.269 39 R C -1.238 175.080 176.300 0.030 0.000 1.025 39 R CA -0.760 55.165 56.100 -0.292 0.000 0.914 39 R CB 0.680 30.846 30.300 -0.224 0.000 1.236 39 R HN -0.127 nan 8.270 nan 0.000 0.465 40 c N 1.934 120.579 118.600 0.075 0.000 2.540 40 c HA 0.203 4.774 4.570 0.002 0.000 0.377 40 c C 0.537 174.707 174.090 0.133 0.000 1.274 40 c CA -0.274 56.154 56.329 0.164 0.000 1.718 40 c CB -0.777 41.790 42.510 0.095 0.000 2.391 40 c HN 0.672 nan 8.230 nan 0.000 0.565 41 K N 4.926 125.436 120.400 0.184 0.000 2.419 41 K HA 0.057 4.378 4.320 0.002 0.000 0.282 41 K C -1.486 175.243 176.600 0.215 0.000 1.056 41 K CA -0.784 55.586 56.287 0.138 0.000 1.035 41 K CB 0.703 33.247 32.500 0.073 0.000 0.921 41 K HN 0.356 nan 8.250 nan 0.000 0.472 42 P HA -0.194 nan 4.420 nan 0.000 0.214 42 P C -0.258 177.148 177.300 0.177 0.000 1.163 42 P CA 0.935 64.108 63.100 0.121 0.000 0.883 42 P CB 0.075 31.815 31.700 0.066 0.000 0.788 43 V N -4.564 115.423 119.914 0.123 0.000 2.925 43 V HA 0.785 4.906 4.120 0.002 0.000 0.311 43 V C -0.983 175.110 176.094 -0.001 0.000 1.104 43 V CA -1.079 61.273 62.300 0.087 0.000 0.954 43 V CB 2.076 33.938 31.823 0.064 0.000 1.022 43 V HN -0.077 nan 8.190 nan 0.000 0.427 44 N N 0.478 119.127 118.700 -0.085 0.000 2.598 44 N HA 0.727 5.468 4.740 0.002 0.000 0.263 44 N C -1.336 173.965 175.510 -0.348 0.000 1.254 44 N CA -0.201 52.694 53.050 -0.258 0.000 0.863 44 N CB 2.773 41.008 38.487 -0.422 0.000 1.586 44 N HN 0.971 nan 8.380 nan 0.000 0.491 45 T N 1.789 116.018 114.554 -0.541 0.000 2.848 45 T HA 0.545 4.896 4.350 0.002 0.000 0.285 45 T C -1.185 173.055 174.700 -0.766 0.000 0.995 45 T CA -0.239 61.488 62.100 -0.621 0.000 0.970 45 T CB 0.306 68.627 68.868 -0.911 0.000 0.976 45 T HN 0.242 nan 8.240 nan 0.000 0.441 46 F N 1.588 121.350 119.950 -0.312 0.000 2.443 46 F HA 0.615 5.143 4.527 0.002 0.000 0.335 46 F C 0.050 175.553 175.800 -0.496 0.000 1.104 46 F CA -0.984 56.825 58.000 -0.319 0.000 1.013 46 F CB 1.502 40.427 39.000 -0.124 0.000 1.136 46 F HN 0.181 nan 8.300 nan 0.000 0.470 47 V N 3.558 123.333 119.914 -0.231 0.000 2.435 47 V HA 0.233 4.354 4.120 0.002 0.000 0.290 47 V C 0.296 176.251 176.094 -0.231 0.000 1.030 47 V CA -0.636 61.528 62.300 -0.227 0.000 0.881 47 V CB 1.304 33.132 31.823 0.008 0.000 0.983 47 V HN 0.768 nan 8.190 nan 0.000 0.445 48 H N 1.085 120.197 119.070 0.070 0.000 2.622 48 H HA 0.268 4.825 4.556 0.002 0.000 0.269 48 H C 0.674 176.028 175.328 0.045 0.000 0.977 48 H CA -0.168 55.906 56.048 0.044 0.000 1.179 48 H CB 0.649 30.410 29.762 -0.000 0.000 1.458 48 H HN 0.591 nan 8.280 nan 0.000 0.531 49 E N 1.548 121.827 120.200 0.131 0.000 2.391 49 E HA 0.054 4.405 4.350 0.002 0.000 0.255 49 E C 0.758 177.416 176.600 0.098 0.000 1.187 49 E CA -0.137 56.325 56.400 0.102 0.000 0.941 49 E CB 0.801 30.554 29.700 0.088 0.000 1.010 49 E HN 0.241 nan 8.360 nan 0.000 0.458 50 S N 0.101 115.850 115.700 0.081 0.000 2.584 50 S HA 0.002 4.473 4.470 0.002 0.000 0.270 50 S C 1.151 175.802 174.600 0.085 0.000 1.346 50 S CA -0.636 57.609 58.200 0.075 0.000 1.018 50 S CB 0.620 63.855 63.200 0.059 0.000 0.899 50 S HN 0.484 nan 8.310 nan 0.000 0.542 51 L N 2.451 123.725 121.223 0.085 0.000 2.042 51 L HA 0.008 4.349 4.340 0.002 0.000 0.210 51 L C 2.641 179.553 176.870 0.070 0.000 1.076 51 L CA 2.432 57.329 54.840 0.094 0.000 0.749 51 L CB -1.600 40.512 42.059 0.088 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.788 122.064 122.820 0.054 0.000 1.892 52 A HA -0.269 4.052 4.320 0.002 0.000 0.218 52 A C 2.029 179.636 177.584 0.039 0.000 1.188 52 A CA 2.145 54.206 52.037 0.040 0.000 0.631 52 A CB -0.923 18.098 19.000 0.035 0.000 0.822 52 A HN 0.541 nan 8.150 nan 0.000 0.447 53 D N -0.662 119.768 120.400 0.050 0.000 2.144 53 D HA -0.063 4.579 4.640 0.002 0.000 0.200 53 D C 2.046 178.376 176.300 0.051 0.000 0.978 53 D CA 1.294 55.325 54.000 0.052 0.000 0.833 53 D CB -0.267 40.569 40.800 0.060 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.470 54 V N 0.636 120.591 119.914 0.069 0.000 2.379 54 V HA -0.197 3.925 4.120 0.002 0.000 0.245 54 V C 2.380 178.479 176.094 0.008 0.000 1.044 54 V CA 1.345 63.692 62.300 0.079 0.000 1.036 54 V CB -0.481 31.447 31.823 0.175 0.000 0.664 54 V HN 0.166 nan 8.190 nan 0.000 0.453 55 Q N 0.063 119.862 119.800 -0.001 0.000 2.181 55 Q HA -0.175 4.166 4.340 0.002 0.000 0.205 55 Q C 2.344 178.302 176.000 -0.070 0.000 0.980 55 Q CA 1.685 57.453 55.803 -0.057 0.000 0.862 55 Q CB -0.411 28.310 28.738 -0.028 0.000 0.905 55 Q HN 0.675 nan 8.270 nan 0.000 0.429 56 A N 0.244 123.045 122.820 -0.031 0.000 2.070 56 A HA -0.109 4.213 4.320 0.002 0.000 0.220 56 A C 2.194 179.741 177.584 -0.061 0.000 1.159 56 A CA 0.940 52.961 52.037 -0.028 0.000 0.656 56 A CB -0.389 18.617 19.000 0.011 0.000 0.800 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 V N -0.989 118.878 119.914 -0.078 0.000 2.594 57 V HA -0.291 3.830 4.120 0.002 0.000 0.253 57 V C 2.330 178.299 176.094 -0.207 0.000 1.069 57 V CA 1.739 63.974 62.300 -0.108 0.000 1.082 57 V CB -1.162 30.617 31.823 -0.073 0.000 0.680 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N 0.808 119.229 118.600 -0.298 0.000 2.430 58 c HA -0.052 4.519 4.570 0.002 0.000 0.288 58 c C 2.595 176.283 174.090 -0.670 0.000 1.448 58 c CA 1.193 57.164 56.329 -0.597 0.000 1.784 58 c CB -1.470 40.778 42.510 -0.436 0.000 1.776 58 c HN 0.741 nan 8.230 nan 0.000 0.547 59 S N -1.473 114.035 115.700 -0.320 0.000 2.593 59 S HA 0.195 4.666 4.470 0.002 0.000 0.236 59 S C 0.468 175.031 174.600 -0.060 0.000 0.991 59 S CA -0.347 57.748 58.200 -0.174 0.000 0.963 59 S CB 0.016 63.179 63.200 -0.062 0.000 0.865 59 S HN 0.707 nan 8.310 nan 0.000 0.488 60 Q N 1.393 121.125 119.800 -0.113 0.000 3.028 60 Q HA 0.372 4.713 4.340 0.002 0.000 0.204 60 Q C -0.310 175.626 176.000 -0.107 0.000 1.155 60 Q CA -0.761 54.939 55.803 -0.171 0.000 0.447 60 Q CB 0.234 28.689 28.738 -0.471 0.000 5.412 60 Q HN 0.252 nan 8.270 nan 0.000 0.322 61 K N 2.334 122.478 120.400 -0.425 0.000 2.338 61 K HA 0.028 4.349 4.320 0.002 0.000 0.290 61 K C -0.543 176.061 176.600 0.007 0.000 1.069 61 K CA 0.092 56.300 56.287 -0.132 0.000 0.941 61 K CB 0.033 32.409 32.500 -0.206 0.000 1.023 61 K HN 0.390 nan 8.250 nan 0.000 0.477 62 N N 3.921 122.657 118.700 0.061 0.000 2.452 62 N HA 0.047 4.788 4.740 0.002 0.000 0.266 62 N C -0.677 174.730 175.510 -0.172 0.000 1.209 62 N CA -0.376 52.585 53.050 -0.149 0.000 0.929 62 N CB 0.613 39.062 38.487 -0.062 0.000 1.063 62 N HN 0.329 nan 8.380 nan 0.000 0.472 63 V N 0.738 120.497 119.914 -0.259 0.000 3.040 63 V HA 0.773 4.894 4.120 0.002 0.000 0.312 63 V C 0.024 176.007 176.094 -0.184 0.000 1.115 63 V CA -1.257 60.938 62.300 -0.174 0.000 0.998 63 V CB 1.112 32.850 31.823 -0.143 0.000 1.042 63 V HN 0.661 nan 8.190 nan 0.000 0.433 64 A N 1.466 124.212 122.820 -0.123 0.000 2.477 64 A HA 0.469 4.790 4.320 0.002 0.000 0.246 64 A C 0.498 178.023 177.584 -0.099 0.000 1.078 64 A CA -0.004 51.971 52.037 -0.104 0.000 0.770 64 A CB -0.420 18.538 19.000 -0.070 0.000 1.011 64 A HN 1.189 nan 8.150 nan 0.000 0.494 65 c N 2.174 120.719 118.600 -0.092 0.000 2.604 65 c HA 0.187 4.758 4.570 0.002 0.000 0.396 65 c C 2.018 176.086 174.090 -0.038 0.000 1.282 65 c CA -0.471 55.821 56.329 -0.062 0.000 2.292 65 c CB 0.309 42.786 42.510 -0.055 0.000 2.633 65 c HN 1.055 nan 8.230 nan 0.000 0.620 66 K N 1.748 122.142 120.400 -0.012 0.000 2.152 66 K HA -0.171 4.150 4.320 0.002 0.000 0.206 66 K C 1.615 178.209 176.600 -0.011 0.000 1.048 66 K CA 1.830 58.116 56.287 -0.002 0.000 0.933 66 K CB -0.104 32.412 32.500 0.027 0.000 0.721 66 K HN 0.776 nan 8.250 nan 0.000 0.447 67 N N -0.535 118.151 118.700 -0.023 0.000 2.398 67 N HA -0.020 4.721 4.740 0.002 0.000 0.188 67 N C 0.977 176.466 175.510 -0.035 0.000 1.122 67 N CA 1.109 54.138 53.050 -0.034 0.000 0.866 67 N CB 0.667 39.119 38.487 -0.058 0.000 0.970 67 N HN 0.250 nan 8.380 nan 0.000 0.462 68 G N -0.550 108.228 108.800 -0.036 0.000 2.213 68 G HA2 -0.284 3.677 3.960 0.002 0.000 0.236 68 G HA3 -0.284 3.677 3.960 0.002 0.000 0.236 68 G C -0.115 174.760 174.900 -0.042 0.000 0.991 68 G CA 0.118 45.196 45.100 -0.036 0.000 0.629 68 G HN 0.490 nan 8.290 nan 0.000 0.517 69 Q N 0.180 119.952 119.800 -0.047 0.000 2.492 69 Q HA 0.455 4.796 4.340 0.002 0.000 0.238 69 Q C 1.520 177.481 176.000 -0.064 0.000 1.045 69 Q CA 0.823 56.597 55.803 -0.048 0.000 0.934 69 Q CB 0.512 29.222 28.738 -0.047 0.000 1.276 69 Q HN 0.475 nan 8.270 nan 0.000 0.521 70 T N -2.524 111.993 114.554 -0.062 0.000 3.176 70 T HA 0.051 4.402 4.350 0.002 0.000 0.263 70 T C 0.401 175.016 174.700 -0.141 0.000 1.021 70 T CA -0.386 61.658 62.100 -0.094 0.000 0.905 70 T CB -0.121 68.709 68.868 -0.064 0.000 1.057 70 T HN 0.588 nan 8.240 nan 0.000 0.558 71 N N 0.649 119.284 118.700 -0.108 0.000 2.376 71 N HA 0.158 4.899 4.740 0.002 0.000 0.249 71 N C -0.531 174.839 175.510 -0.232 0.000 1.140 71 N CA -0.457 52.551 53.050 -0.069 0.000 0.870 71 N CB -0.712 37.841 38.487 0.111 0.000 1.124 71 N HN 0.289 nan 8.380 nan 0.000 0.505 72 c N 0.590 118.913 118.600 -0.462 0.000 2.391 72 c HA 0.610 5.181 4.570 0.002 0.000 0.339 72 c C -0.773 172.857 174.090 -0.767 0.000 1.205 72 c CA -0.491 55.589 56.329 -0.415 0.000 1.937 72 c CB -0.175 42.206 42.510 -0.217 0.000 2.341 72 c HN 0.419 nan 8.230 nan 0.000 0.516 73 Y N 0.741 120.968 120.300 -0.122 0.000 2.457 73 Y HA 0.489 5.040 4.550 0.002 0.000 0.343 73 Y C -0.072 175.717 175.900 -0.185 0.000 0.994 73 Y CA -0.494 57.521 58.100 -0.143 0.000 1.031 73 Y CB 1.148 39.530 38.460 -0.130 0.000 1.246 73 Y HN 0.613 nan 8.280 nan 0.000 0.449 74 Q N 2.137 121.886 119.800 -0.086 0.000 2.271 74 Q HA 0.497 4.838 4.340 0.002 0.000 0.258 74 Q C -0.481 175.395 176.000 -0.207 0.000 0.936 74 Q CA -0.851 54.869 55.803 -0.139 0.000 0.909 74 Q CB 1.301 29.948 28.738 -0.152 0.000 1.253 74 Q HN 0.815 nan 8.270 nan 0.000 0.440 75 S N 2.991 118.630 115.700 -0.101 0.000 2.549 75 S HA 0.044 4.515 4.470 0.002 0.000 0.283 75 S C 0.311 174.916 174.600 0.008 0.000 1.320 75 S CA -0.267 57.898 58.200 -0.059 0.000 1.058 75 S CB 0.365 63.603 63.200 0.063 0.000 0.882 75 S HN 0.671 nan 8.310 nan 0.000 0.498 76 Y N 2.118 122.486 120.300 0.113 0.000 2.314 76 Y HA 0.125 4.675 4.550 0.001 0.000 0.293 76 Y C 1.583 177.611 175.900 0.213 0.000 1.129 76 Y CA 0.379 58.539 58.100 0.100 0.000 1.201 76 Y CB -0.359 38.137 38.460 0.059 0.000 0.999 76 Y HN 0.576 nan 8.280 nan 0.000 0.541 77 S N -0.553 115.351 115.700 0.340 0.000 2.638 77 S HA 0.356 4.827 4.470 0.002 0.000 0.298 77 S C 0.114 174.762 174.600 0.080 0.000 1.111 77 S CA -0.808 57.525 58.200 0.222 0.000 1.027 77 S CB 1.230 64.510 63.200 0.133 0.000 1.064 77 S HN 0.283 nan 8.310 nan 0.000 0.525 78 T N 0.401 114.852 114.554 -0.173 0.000 2.898 78 T HA 0.526 4.878 4.350 0.002 0.000 0.301 78 T C -0.184 174.464 174.700 -0.088 0.000 1.049 78 T CA -0.375 61.534 62.100 -0.317 0.000 1.095 78 T CB -0.024 68.645 68.868 -0.332 0.000 0.976 78 T HN 0.466 nan 8.240 nan 0.000 0.539 79 M N 1.964 121.534 119.600 -0.051 0.000 2.530 79 M HA 0.353 4.834 4.480 0.002 0.000 0.307 79 M C 0.197 176.516 176.300 0.032 0.000 1.161 79 M CA -0.880 54.431 55.300 0.019 0.000 0.903 79 M CB 2.525 35.159 32.600 0.056 0.000 1.711 79 M HN 0.769 nan 8.290 nan 0.000 0.451 80 S N 3.141 118.877 115.700 0.061 0.000 2.488 80 S HA 0.520 4.991 4.470 0.002 0.000 0.278 80 S C -0.681 173.997 174.600 0.129 0.000 1.259 80 S CA -0.485 57.777 58.200 0.103 0.000 1.061 80 S CB -0.444 62.831 63.200 0.125 0.000 0.910 80 S HN 0.506 nan 8.310 nan 0.000 0.491 81 I N 1.942 122.576 120.570 0.108 0.000 3.074 81 I HA 0.733 4.904 4.170 0.002 0.000 0.310 81 I C -0.742 175.411 176.117 0.061 0.000 1.153 81 I CA -0.635 60.659 61.300 -0.010 0.000 0.993 81 I CB 2.429 40.422 38.000 -0.012 0.000 1.237 81 I HN 0.326 nan 8.210 nan 0.000 0.443 82 T N 1.816 116.376 114.554 0.010 0.000 2.881 82 T HA 0.401 4.752 4.350 0.002 0.000 0.291 82 T C -1.261 173.490 174.700 0.086 0.000 0.990 82 T CA -0.430 61.730 62.100 0.101 0.000 0.976 82 T CB 0.974 69.936 68.868 0.157 0.000 0.970 82 T HN 0.547 nan 8.240 nan 0.000 0.438 83 D N 1.825 122.264 120.400 0.065 0.000 2.210 83 D HA 0.383 5.024 4.640 0.002 0.000 0.249 83 D C -0.411 175.949 176.300 0.100 0.000 1.078 83 D CA -0.187 53.840 54.000 0.044 0.000 0.875 83 D CB 1.323 42.146 40.800 0.038 0.000 1.175 83 D HN 0.488 nan 8.370 nan 0.000 0.440 84 c N 2.627 121.273 118.600 0.077 0.000 2.345 84 c HA 0.541 5.112 4.570 0.002 0.000 0.323 84 c C 0.456 174.658 174.090 0.185 0.000 1.276 84 c CA -0.820 55.580 56.329 0.118 0.000 1.543 84 c CB 0.544 43.037 42.510 -0.028 0.000 2.211 84 c HN 0.477 nan 8.230 nan 0.000 0.493 85 R N 2.017 122.687 120.500 0.284 0.000 2.532 85 R HA 0.297 4.638 4.340 0.002 0.000 0.297 85 R C -0.416 176.023 176.300 0.232 0.000 0.984 85 R CA -0.302 55.941 56.100 0.237 0.000 0.884 85 R CB 1.122 31.498 30.300 0.126 0.000 1.182 85 R HN 0.892 nan 8.270 nan 0.000 0.442 86 E N 2.418 122.681 120.200 0.105 0.000 2.415 86 E HA -0.015 4.336 4.350 0.002 0.000 0.263 86 E C -0.185 176.339 176.600 -0.126 0.000 0.995 86 E CA 0.171 56.426 56.400 -0.242 0.000 0.915 86 E CB 0.783 30.332 29.700 -0.252 0.000 0.951 86 E HN 0.632 nan 8.360 nan 0.000 0.449 87 T N 0.848 115.304 114.554 -0.162 0.000 2.754 87 T HA 0.231 4.582 4.350 0.002 0.000 0.286 87 T C 1.266 175.924 174.700 -0.070 0.000 0.997 87 T CA -0.319 61.735 62.100 -0.077 0.000 0.982 87 T CB 1.377 70.209 68.868 -0.060 0.000 1.027 87 T HN 0.490 nan 8.240 nan 0.000 0.529 88 G N 0.093 108.869 108.800 -0.039 0.000 2.403 88 G HA2 -0.114 3.847 3.960 0.002 0.000 0.216 88 G HA3 -0.114 3.847 3.960 0.002 0.000 0.216 88 G C 1.682 176.563 174.900 -0.032 0.000 1.154 88 G CA 0.676 45.758 45.100 -0.030 0.000 0.784 88 G HN 0.946 nan 8.290 nan 0.000 0.538 89 S N -0.295 115.385 115.700 -0.033 0.000 2.562 89 S HA 0.204 4.675 4.470 0.002 0.000 0.221 89 S C 1.236 175.813 174.600 -0.038 0.000 0.975 89 S CA 0.492 58.675 58.200 -0.028 0.000 0.918 89 S CB -0.080 63.108 63.200 -0.021 0.000 0.772 89 S HN 0.188 nan 8.310 nan 0.000 0.531 90 S N 2.435 118.097 115.700 -0.063 0.000 2.515 90 S HA 0.218 4.689 4.470 0.002 0.000 0.285 90 S C -0.578 173.997 174.600 -0.043 0.000 1.265 90 S CA -0.134 58.016 58.200 -0.084 0.000 1.079 90 S CB -0.131 62.963 63.200 -0.176 0.000 0.877 90 S HN 0.308 nan 8.310 nan 0.000 0.493 91 K N 4.750 125.139 120.400 -0.019 0.000 2.579 91 K HA 0.118 4.439 4.320 0.002 0.000 0.250 91 K C -0.917 175.715 176.600 0.054 0.000 0.952 91 K CA -0.554 55.747 56.287 0.023 0.000 0.857 91 K CB 1.255 33.762 32.500 0.012 0.000 1.123 91 K HN 0.783 nan 8.250 nan 0.000 0.433 92 Y N 5.344 125.627 120.300 -0.028 0.000 2.811 92 Y HA -0.043 4.508 4.550 0.002 0.000 0.334 92 Y C -0.873 175.022 175.900 -0.008 0.000 1.247 92 Y CA -0.375 57.717 58.100 -0.013 0.000 1.526 92 Y CB 0.685 39.140 38.460 -0.007 0.000 1.284 92 Y HN 0.472 nan 8.280 nan 0.000 0.586 93 P HA 0.069 nan 4.420 nan 0.000 0.253 93 P C -0.962 176.149 177.300 -0.315 0.000 1.260 93 P CA 0.436 63.016 63.100 -0.867 0.000 0.800 93 P CB 0.107 31.344 31.700 -0.771 0.000 1.162 94 N N 0.156 118.765 118.700 -0.153 0.000 3.229 94 N HA 0.123 4.864 4.740 0.002 0.000 0.275 94 N C -0.492 175.002 175.510 -0.028 0.000 1.225 94 N CA -0.208 52.801 53.050 -0.069 0.000 1.119 94 N CB -0.460 37.994 38.487 -0.055 0.000 1.392 94 N HN 0.090 nan 8.380 nan 0.000 0.520 95 c N 1.371 119.977 118.600 0.011 0.000 2.648 95 c HA 0.534 5.105 4.570 0.002 0.000 0.419 95 c C 1.098 175.157 174.090 -0.051 0.000 1.352 95 c CA -0.808 55.516 56.329 -0.008 0.000 1.816 95 c CB -1.421 41.175 42.510 0.142 0.000 2.598 95 c HN 0.591 nan 8.230 nan 0.000 0.598 96 A N 3.545 126.218 122.820 -0.246 0.000 2.365 96 A HA 0.853 5.174 4.320 0.002 0.000 0.318 96 A C -1.297 176.054 177.584 -0.387 0.000 1.091 96 A CA -0.362 51.577 52.037 -0.163 0.000 0.763 96 A CB 0.721 19.669 19.000 -0.086 0.000 1.248 96 A HN 0.816 nan 8.150 nan 0.000 0.442 97 Y N 0.368 120.687 120.300 0.032 0.000 2.524 97 Y HA 0.496 5.048 4.550 0.002 0.000 0.347 97 Y C 0.176 176.105 175.900 0.048 0.000 1.005 97 Y CA -0.671 57.456 58.100 0.044 0.000 1.025 97 Y CB 2.268 40.762 38.460 0.057 0.000 1.275 97 Y HN 0.715 nan 8.280 nan 0.000 0.460 98 K N 1.343 121.869 120.400 0.210 0.000 2.201 98 K HA 0.457 4.778 4.320 0.002 0.000 0.278 98 K C -1.018 175.684 176.600 0.170 0.000 1.027 98 K CA -0.246 56.129 56.287 0.148 0.000 0.909 98 K CB 0.746 33.305 32.500 0.099 0.000 1.062 98 K HN 0.706 nan 8.250 nan 0.000 0.465 99 T N 3.259 117.899 114.554 0.142 0.000 2.749 99 T HA 0.260 4.611 4.350 0.002 0.000 0.287 99 T C -0.985 173.768 174.700 0.089 0.000 0.970 99 T CA -0.434 61.753 62.100 0.144 0.000 0.980 99 T CB 1.303 70.269 68.868 0.165 0.000 0.924 99 T HN 0.549 nan 8.240 nan 0.000 0.456 100 T N 4.353 118.956 114.554 0.080 0.000 2.890 100 T HA 0.327 4.678 4.350 0.002 0.000 0.295 100 T C -0.217 174.504 174.700 0.035 0.000 0.993 100 T CA -0.758 61.371 62.100 0.049 0.000 0.979 100 T CB 1.391 70.290 68.868 0.051 0.000 0.967 100 T HN 0.477 nan 8.240 nan 0.000 0.441 101 Q N 1.490 121.296 119.800 0.010 0.000 2.299 101 Q HA 0.709 5.050 4.340 0.002 0.000 0.246 101 Q C -0.379 175.631 176.000 0.017 0.000 0.935 101 Q CA -0.536 55.270 55.803 0.005 0.000 0.887 101 Q CB 1.384 30.102 28.738 -0.033 0.000 1.223 101 Q HN 0.831 nan 8.270 nan 0.000 0.439 102 A N 2.819 125.656 122.820 0.029 0.000 2.609 102 A HA 0.555 4.876 4.320 0.002 0.000 0.291 102 A C -1.428 176.171 177.584 0.025 0.000 1.096 102 A CA -0.867 51.185 52.037 0.026 0.000 0.684 102 A CB 1.583 20.602 19.000 0.032 0.000 1.282 102 A HN 0.759 nan 8.150 nan 0.000 0.412 103 N N 1.295 120.000 118.700 0.009 0.000 2.573 103 N HA 0.429 5.170 4.740 0.002 0.000 0.262 103 N C -1.410 174.074 175.510 -0.044 0.000 1.029 103 N CA -0.206 52.838 53.050 -0.011 0.000 0.882 103 N CB 1.575 40.051 38.487 -0.019 0.000 1.204 103 N HN 0.600 nan 8.380 nan 0.000 0.519 104 K N 0.609 120.979 120.400 -0.050 0.000 2.509 104 K HA 0.373 4.695 4.320 0.002 0.000 0.266 104 K C -1.074 175.460 176.600 -0.111 0.000 0.987 104 K CA -0.793 55.449 56.287 -0.074 0.000 0.868 104 K CB 1.724 34.240 32.500 0.027 0.000 1.421 104 K HN 0.395 nan 8.250 nan 0.000 0.444 105 H N 0.804 119.895 119.070 0.035 0.000 2.764 105 H HA 0.177 4.734 4.556 0.002 0.000 0.341 105 H C -0.048 175.278 175.328 -0.003 0.000 1.072 105 H CA -0.235 55.823 56.048 0.016 0.000 1.444 105 H CB 0.170 29.933 29.762 0.001 0.000 1.458 105 H HN 0.356 nan 8.280 nan 0.000 0.572 106 I N 0.349 120.970 120.570 0.085 0.000 2.607 106 I HA 0.466 4.637 4.170 0.002 0.000 0.305 106 I C -0.695 175.315 176.117 -0.179 0.000 0.995 106 I CA -0.552 60.713 61.300 -0.057 0.000 1.148 106 I CB 1.313 39.323 38.000 0.018 0.000 1.323 106 I HN 0.416 nan 8.210 nan 0.000 0.461 107 I N 5.790 126.125 120.570 -0.392 0.000 2.418 107 I HA 0.572 4.743 4.170 0.002 0.000 0.287 107 I C -0.517 175.307 176.117 -0.488 0.000 1.008 107 I CA -0.960 60.138 61.300 -0.337 0.000 1.104 107 I CB 1.843 39.692 38.000 -0.251 0.000 1.264 107 I HN 0.640 nan 8.210 nan 0.000 0.438 108 V N 2.738 122.479 119.914 -0.288 0.000 2.864 108 V HA 0.934 5.055 4.120 0.002 0.000 0.314 108 V C -0.100 175.934 176.094 -0.100 0.000 1.073 108 V CA -0.734 61.419 62.300 -0.245 0.000 0.956 108 V CB 1.729 33.417 31.823 -0.226 0.000 1.023 108 V HN 0.741 nan 8.190 nan 0.000 0.435 109 A N 1.995 124.790 122.820 -0.042 0.000 2.301 109 A HA 0.775 5.096 4.320 0.002 0.000 0.312 109 A C -0.117 177.402 177.584 -0.109 0.000 1.182 109 A CA -0.340 51.698 52.037 0.002 0.000 0.826 109 A CB 0.496 19.553 19.000 0.096 0.000 1.134 109 A HN 1.178 nan 8.150 nan 0.000 0.501 110 c N 1.389 119.901 118.600 -0.146 0.000 2.561 110 c HA 0.841 5.412 4.570 0.002 0.000 0.319 110 c C 0.103 173.890 174.090 -0.505 0.000 1.198 110 c CA -0.508 55.516 56.329 -0.508 0.000 1.665 110 c CB 0.874 42.795 42.510 -0.982 0.000 2.258 110 c HN 0.961 nan 8.230 nan 0.000 0.493 111 E N 0.119 120.061 120.200 -0.431 0.000 2.413 111 E HA 0.616 4.967 4.350 0.002 0.000 0.277 111 E C -0.197 176.418 176.600 0.025 0.000 0.958 111 E CA -0.233 56.127 56.400 -0.068 0.000 0.779 111 E CB 2.357 32.051 29.700 -0.010 0.000 1.278 111 E HN 1.275 nan 8.360 nan 0.000 0.456 112 G N 1.659 110.562 108.800 0.173 0.000 2.685 112 G HA2 -0.176 3.785 3.960 0.002 0.000 0.387 112 G HA3 -0.176 3.785 3.960 0.002 0.000 0.387 112 G C -1.038 173.958 174.900 0.160 0.000 1.324 112 G CA -0.400 44.775 45.100 0.125 0.000 0.878 112 G HN 0.521 nan 8.290 nan 0.000 0.527 113 N N 1.218 119.971 118.700 0.088 0.000 2.540 113 N HA 0.616 5.357 4.740 0.002 0.000 0.275 113 N C -1.469 174.068 175.510 0.046 0.000 1.053 113 N CA -1.015 52.076 53.050 0.068 0.000 0.876 113 N CB 1.116 39.628 38.487 0.041 0.000 1.284 113 N HN 0.732 nan 8.380 nan 0.000 0.518 114 P HA 0.125 nan 4.420 nan 0.000 0.272 114 P C -0.963 176.396 177.300 0.098 0.000 1.223 114 P CA -0.180 62.956 63.100 0.060 0.000 0.784 114 P CB 0.509 32.230 31.700 0.034 0.000 0.923 115 Y N 2.379 122.650 120.300 -0.049 0.000 2.624 115 Y HA 0.313 4.864 4.550 0.002 0.000 0.354 115 Y C 0.227 176.070 175.900 -0.096 0.000 1.051 115 Y CA -0.295 57.764 58.100 -0.068 0.000 1.377 115 Y CB -0.318 38.091 38.460 -0.085 0.000 1.168 115 Y HN 0.224 nan 8.280 nan 0.000 0.525 116 V N 4.183 123.939 119.914 -0.263 0.000 3.102 116 V HA 0.733 4.854 4.120 0.002 0.000 0.312 116 V C -2.936 172.917 176.094 -0.402 0.000 1.135 116 V CA -3.349 58.787 62.300 -0.272 0.000 1.022 116 V CB 2.024 33.762 31.823 -0.142 0.000 1.056 116 V HN 0.445 nan 8.190 nan 0.000 0.436 117 P HA 0.284 nan 4.420 nan 0.000 0.268 117 P C 0.461 177.365 177.300 -0.660 0.000 1.204 117 P CA 0.259 62.907 63.100 -0.753 0.000 0.768 117 P CB 1.039 31.941 31.700 -1.331 0.000 0.842 118 V N -0.442 119.252 119.914 -0.367 0.000 3.451 118 V HA 0.319 4.441 4.120 0.002 0.000 0.288 118 V C 0.190 176.440 176.094 0.261 0.000 1.502 118 V CA 0.411 62.698 62.300 -0.021 0.000 1.026 118 V CB -0.528 31.295 31.823 -0.000 0.000 0.840 118 V HN 0.612 nan 8.190 nan 0.000 0.437 119 H N -0.362 118.775 119.070 0.112 0.000 3.029 119 H HA 0.400 4.958 4.556 0.002 0.000 0.358 119 H C -2.339 173.126 175.328 0.229 0.000 1.129 119 H CA -0.574 55.611 56.048 0.228 0.000 1.230 119 H CB 2.409 32.221 29.762 0.083 0.000 1.827 119 H HN 0.217 nan 8.280 nan 0.000 0.530 120 F N 4.833 124.458 119.950 -0.542 0.000 2.404 120 F HA 0.133 4.661 4.527 0.001 0.000 0.358 120 F C 0.644 175.934 175.800 -0.851 0.000 1.120 120 F CA -0.110 57.511 58.000 -0.631 0.000 1.144 120 F CB 0.848 39.216 39.000 -1.054 0.000 1.133 120 F HN 0.671 nan 8.300 nan 0.000 0.495 121 D N 3.588 123.518 120.400 -0.783 0.000 2.269 121 D HA 0.354 4.995 4.640 0.002 0.000 0.220 121 D C -0.282 175.881 176.300 -0.228 0.000 0.962 121 D CA 1.086 54.865 54.000 -0.367 0.000 0.884 121 D CB 0.484 41.202 40.800 -0.138 0.000 1.023 121 D HN 0.568 nan 8.370 nan 0.000 0.484 122 A N -1.062 121.503 122.820 -0.426 0.000 2.586 122 A HA 0.579 4.900 4.320 0.002 0.000 0.291 122 A C -1.295 176.182 177.584 -0.179 0.000 1.062 122 A CA -0.328 51.615 52.037 -0.155 0.000 0.666 122 A CB 0.930 19.878 19.000 -0.086 0.000 1.281 122 A HN 0.133 nan 8.150 nan 0.000 0.421 123 S N -0.322 115.417 115.700 0.065 0.000 2.513 123 S HA 0.892 5.363 4.470 0.002 0.000 0.299 123 S C -0.152 174.488 174.600 0.067 0.000 1.087 123 S CA 0.033 58.289 58.200 0.093 0.000 1.012 123 S CB 1.156 64.477 63.200 0.202 0.000 1.044 123 S HN 2.245 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.962 119.914 0.080 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.351 62.300 0.085 0.000 1.235 124 V CB 0.000 31.856 31.823 0.054 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556