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 2vvb_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.115 175.328 -0.355 0.000 0.993 3 H CA 0.000 55.981 56.048 -0.112 0.000 1.023 3 H CB 0.000 29.928 29.762 0.277 0.000 1.292 4 H N 1.195 120.396 119.070 0.217 0.000 2.562 4 H HA 0.026 4.560 4.556 -0.037 0.000 0.249 4 H C 0.397 175.763 175.328 0.064 0.000 1.195 4 H CA -0.303 55.774 56.048 0.049 0.000 0.938 4 H CB 0.637 30.410 29.762 0.019 0.000 1.891 4 H HN 0.519 nan 8.280 nan 0.000 0.595 5 W N 1.155 122.532 121.300 0.128 0.000 2.137 5 W HA 0.487 5.151 4.660 0.007 0.000 0.344 5 W C -0.431 176.100 176.519 0.021 0.000 1.286 5 W CA -0.091 57.283 57.345 0.048 0.000 1.240 5 W CB 0.559 29.843 29.460 -0.294 0.000 1.141 5 W HN 0.257 nan 8.180 nan 0.000 0.579 6 G N 1.402 110.369 108.800 0.278 0.000 2.694 6 G HA2 0.398 4.340 3.960 -0.030 0.000 0.246 6 G HA3 0.398 4.340 3.960 -0.030 0.000 0.246 6 G C -1.783 173.072 174.900 -0.075 0.000 1.205 6 G CA -0.744 44.311 45.100 -0.074 0.000 0.891 6 G HN 0.484 nan 8.290 nan 0.000 0.515 7 Y N 0.711 121.007 120.300 -0.006 0.000 2.707 7 Y HA 0.448 4.972 4.550 -0.043 0.000 0.249 7 Y C 1.548 177.381 175.900 -0.111 0.000 1.166 7 Y CA -0.140 57.942 58.100 -0.030 0.000 1.184 7 Y CB 1.040 39.487 38.460 -0.021 0.000 1.240 7 Y HN 0.673 nan 8.280 nan 0.000 0.547 8 G N 0.432 109.219 108.800 -0.023 0.000 2.508 8 G HA2 0.109 4.051 3.960 -0.030 0.000 0.278 8 G HA3 0.109 4.051 3.960 -0.030 0.000 0.278 8 G C 0.770 175.623 174.900 -0.078 0.000 1.389 8 G CA -0.466 44.610 45.100 -0.040 0.000 1.050 8 G HN 0.193 nan 8.290 nan 0.000 0.522 9 K N -1.200 119.092 120.400 -0.181 0.000 2.148 9 K HA -0.044 4.258 4.320 -0.030 0.000 0.204 9 K C 1.518 177.843 176.600 -0.459 0.000 1.050 9 K CA 1.407 57.464 56.287 -0.383 0.000 0.942 9 K CB -0.030 32.125 32.500 -0.576 0.000 0.724 9 K HN 0.602 nan 8.250 nan 0.000 0.446 10 H N -1.151 117.892 119.070 -0.044 0.000 3.058 10 H HA 0.104 4.640 4.556 -0.033 0.000 0.266 10 H C 0.217 175.272 175.328 -0.454 0.000 1.135 10 H CA -0.068 55.853 56.048 -0.213 0.000 1.174 10 H CB 0.460 30.128 29.762 -0.157 0.000 1.581 10 H HN 0.213 nan 8.280 nan 0.000 0.553 11 N N -0.103 118.548 118.700 -0.082 0.000 2.232 11 N HA 0.118 4.840 4.740 -0.030 0.000 0.240 11 N C 0.596 176.262 175.510 0.259 0.000 1.307 11 N CA 0.114 53.197 53.050 0.055 0.000 0.859 11 N CB 0.070 38.621 38.487 0.107 0.000 1.260 11 N HN 0.166 nan 8.380 nan 0.000 0.501 12 G N 1.230 110.130 108.800 0.167 0.000 2.588 12 G HA2 0.318 4.260 3.960 -0.030 0.000 0.278 12 G HA3 0.318 4.260 3.960 -0.030 0.000 0.278 12 G C -1.511 173.071 174.900 -0.531 0.000 1.307 12 G CA -1.145 43.920 45.100 -0.057 0.000 1.016 12 G HN -0.088 nan 8.290 nan 0.000 0.503 13 P HA -0.153 nan 4.420 nan 0.000 0.217 13 P C 1.837 178.640 177.300 -0.829 0.000 1.148 13 P CA 1.620 63.636 63.100 -1.806 0.000 0.834 13 P CB 0.121 31.109 31.700 -1.188 0.000 0.783 14 E N -1.120 118.797 120.200 -0.471 0.000 2.333 14 E HA -0.231 4.100 4.350 -0.030 0.000 0.198 14 E C 1.279 177.772 176.600 -0.179 0.000 1.007 14 E CA 1.353 57.574 56.400 -0.299 0.000 0.845 14 E CB -1.043 28.461 29.700 -0.326 0.000 0.766 14 E HN 0.466 nan 8.360 nan 0.000 0.507 15 H N -1.374 117.685 119.070 -0.018 0.000 2.595 15 H HA 0.033 4.571 4.556 -0.030 0.000 0.265 15 H C 1.281 176.693 175.328 0.141 0.000 0.953 15 H CA 0.383 56.471 56.048 0.067 0.000 1.197 15 H CB -0.072 29.748 29.762 0.097 0.000 1.438 15 H HN 0.228 nan 8.280 nan 0.000 0.531 16 W N 2.254 123.642 121.300 0.147 0.000 2.350 16 W HA -0.154 4.489 4.660 -0.030 0.000 0.289 16 W C 2.534 179.132 176.519 0.132 0.000 1.215 16 W CA 1.235 58.663 57.345 0.138 0.000 1.236 16 W CB -1.071 28.398 29.460 0.015 0.000 1.130 16 W HN 0.503 nan 8.180 nan 0.000 0.541 17 H N 0.035 119.285 119.070 0.301 0.000 2.457 17 H HA -0.077 4.462 4.556 -0.030 0.000 0.297 17 H C 1.567 176.973 175.328 0.130 0.000 1.092 17 H CA 1.582 57.740 56.048 0.183 0.000 1.309 17 H CB -0.636 29.186 29.762 0.100 0.000 1.382 17 H HN 0.150 nan 8.280 nan 0.000 0.535 18 K N 0.554 120.672 120.400 -0.471 0.000 2.002 18 K HA -0.106 4.196 4.320 -0.030 0.000 0.209 18 K C 1.774 178.294 176.600 -0.135 0.000 1.048 18 K CA 1.638 57.768 56.287 -0.263 0.000 0.930 18 K CB 0.127 32.486 32.500 -0.236 0.000 0.714 18 K HN 0.340 nan 8.250 nan 0.000 0.438 19 D N -0.514 119.790 120.400 -0.161 0.000 2.289 19 D HA -0.023 4.598 4.640 -0.030 0.000 0.207 19 D C -0.089 175.713 176.300 -0.830 0.000 0.966 19 D CA 0.883 54.608 54.000 -0.458 0.000 0.868 19 D CB 0.276 40.741 40.800 -0.559 0.000 0.943 19 D HN 0.095 nan 8.370 nan 0.000 0.514 20 F N 0.774 120.688 119.950 -0.061 0.000 2.686 20 F HA 0.250 4.757 4.527 -0.032 0.000 0.365 20 F C -1.728 174.074 175.800 0.004 0.000 1.196 20 F CA -1.854 56.096 58.000 -0.084 0.000 1.198 20 F CB 1.924 40.811 39.000 -0.189 0.000 1.454 20 F HN -0.241 nan 8.300 nan 0.000 0.539 21 P HA -0.162 nan 4.420 nan 0.000 0.222 21 P C 1.848 179.220 177.300 0.120 0.000 1.147 21 P CA 1.165 64.339 63.100 0.124 0.000 0.790 21 P CB 0.647 32.390 31.700 0.071 0.000 0.780 22 I N -0.327 120.309 120.570 0.110 0.000 2.700 22 I HA -0.206 3.945 4.170 -0.030 0.000 0.261 22 I C 2.071 178.245 176.117 0.095 0.000 1.219 22 I CA 0.657 62.007 61.300 0.084 0.000 1.463 22 I CB -0.257 37.782 38.000 0.064 0.000 1.092 22 I HN -0.119 nan 8.210 nan 0.000 0.452 23 A N 0.384 123.289 122.820 0.141 0.000 2.042 23 A HA -0.252 4.050 4.320 -0.030 0.000 0.222 23 A C 2.024 179.669 177.584 0.101 0.000 1.167 23 A CA 1.654 53.782 52.037 0.152 0.000 0.649 23 A CB -0.373 18.779 19.000 0.253 0.000 0.809 23 A HN 0.479 nan 8.150 nan 0.000 0.457 24 K N -0.350 120.099 120.400 0.081 0.000 2.576 24 K HA 0.240 4.542 4.320 -0.030 0.000 0.209 24 K C 0.887 177.507 176.600 0.032 0.000 1.049 24 K CA 0.105 56.412 56.287 0.033 0.000 1.140 24 K CB 0.500 33.003 32.500 0.005 0.000 0.871 24 K HN 0.419 nan 8.250 nan 0.000 0.479 25 G N 0.729 109.557 108.800 0.046 0.000 2.516 25 G HA2 -0.002 3.940 3.960 -0.030 0.000 0.276 25 G HA3 -0.002 3.940 3.960 -0.030 0.000 0.276 25 G C 0.522 175.447 174.900 0.041 0.000 1.390 25 G CA -0.295 44.831 45.100 0.043 0.000 1.050 25 G HN 0.099 nan 8.290 nan 0.000 0.519 26 E N -0.618 119.609 120.200 0.045 0.000 2.474 26 E HA 0.011 4.343 4.350 -0.030 0.000 0.194 26 E C 1.180 177.822 176.600 0.069 0.000 1.041 26 E CA 0.204 56.632 56.400 0.047 0.000 0.874 26 E CB 0.416 30.140 29.700 0.041 0.000 0.914 26 E HN 0.641 nan 8.360 nan 0.000 0.498 27 R N 0.467 121.018 120.500 0.085 0.000 2.718 27 R HA 0.273 4.594 4.340 -0.030 0.000 0.307 27 R C -0.058 176.335 176.300 0.156 0.000 1.244 27 R CA -0.412 55.766 56.100 0.130 0.000 1.348 27 R CB 0.349 30.728 30.300 0.131 0.000 1.304 27 R HN -0.227 nan 8.270 nan 0.000 0.663 28 Q N 0.837 120.714 119.800 0.127 0.000 2.260 28 Q HA 0.413 4.735 4.340 -0.030 0.000 0.238 28 Q C -0.452 175.637 176.000 0.149 0.000 0.948 28 Q CA -0.140 55.738 55.803 0.125 0.000 0.895 28 Q CB 2.096 30.881 28.738 0.079 0.000 1.218 28 Q HN 0.322 nan 8.270 nan 0.000 0.470 29 S N 1.699 117.481 115.700 0.137 0.000 2.599 29 S HA 0.653 5.105 4.470 -0.030 0.000 0.294 29 S C -2.402 172.169 174.600 -0.050 0.000 1.094 29 S CA -1.118 57.111 58.200 0.048 0.000 0.931 29 S CB 2.147 65.398 63.200 0.084 0.000 1.093 29 S HN 0.440 nan 8.310 nan 0.000 0.488 30 P HA 0.488 nan 4.420 nan 0.000 0.282 30 P C -0.953 176.148 177.300 -0.332 0.000 1.287 30 P CA -0.443 62.292 63.100 -0.608 0.000 0.792 30 P CB 0.604 31.762 31.700 -0.902 0.000 1.163 31 V N -3.937 115.774 119.914 -0.339 0.000 3.102 31 V HA 0.553 4.655 4.120 -0.030 0.000 0.312 31 V C -0.706 175.300 176.094 -0.147 0.000 1.135 31 V CA -1.114 61.048 62.300 -0.230 0.000 1.022 31 V CB 1.507 33.101 31.823 -0.381 0.000 1.056 31 V HN 0.406 nan 8.190 nan 0.000 0.436 32 D N 1.115 121.432 120.400 -0.139 0.000 2.351 32 D HA 0.401 5.023 4.640 -0.030 0.000 0.251 32 D C -0.335 175.856 176.300 -0.181 0.000 1.137 32 D CA 0.001 53.930 54.000 -0.118 0.000 0.879 32 D CB 0.813 41.551 40.800 -0.102 0.000 1.181 32 D HN 0.636 nan 8.370 nan 0.000 0.448 33 I N 3.526 123.967 120.570 -0.215 0.000 2.287 33 I HA 0.110 4.262 4.170 -0.030 0.000 0.290 33 I C 0.120 176.030 176.117 -0.345 0.000 1.069 33 I CA -0.593 60.482 61.300 -0.375 0.000 1.237 33 I CB 0.897 38.527 38.000 -0.617 0.000 1.418 33 I HN 0.347 nan 8.210 nan 0.000 0.481 34 D N 5.319 125.571 120.400 -0.247 0.000 2.338 34 D HA 0.004 4.626 4.640 -0.030 0.000 0.255 34 D C 1.429 177.624 176.300 -0.176 0.000 1.237 34 D CA -0.060 53.850 54.000 -0.150 0.000 0.883 34 D CB 1.296 42.056 40.800 -0.067 0.000 1.087 34 D HN 0.656 nan 8.370 nan 0.000 0.485 35 T N 1.220 115.653 114.554 -0.202 0.000 2.962 35 T HA -0.144 4.188 4.350 -0.030 0.000 0.270 35 T C 1.345 175.944 174.700 -0.170 0.000 1.088 35 T CA 1.104 63.092 62.100 -0.186 0.000 1.127 35 T CB -0.333 68.432 68.868 -0.171 0.000 0.883 35 T HN 0.492 nan 8.240 nan 0.000 0.493 36 H N 0.313 119.400 119.070 0.028 0.000 2.544 36 H HA 0.220 4.758 4.556 -0.030 0.000 0.269 36 H C 2.019 177.359 175.328 0.020 0.000 0.970 36 H CA 1.248 57.316 56.048 0.034 0.000 1.219 36 H CB 0.253 30.027 29.762 0.019 0.000 1.421 36 H HN 0.356 nan 8.280 nan 0.000 0.555 37 T N -0.345 114.262 114.554 0.088 0.000 3.044 37 T HA 0.277 4.608 4.350 -0.030 0.000 0.250 37 T C 1.011 175.726 174.700 0.025 0.000 1.081 37 T CA 0.306 62.433 62.100 0.044 0.000 1.040 37 T CB 0.124 69.002 68.868 0.016 0.000 0.962 37 T HN 0.322 nan 8.240 nan 0.000 0.506 38 A N 2.045 124.875 122.820 0.017 0.000 2.450 38 A HA 0.476 4.778 4.320 -0.030 0.000 0.255 38 A C 0.196 177.811 177.584 0.052 0.000 1.096 38 A CA -0.194 51.870 52.037 0.044 0.000 0.778 38 A CB 0.178 19.230 19.000 0.087 0.000 1.031 38 A HN 0.286 nan 8.150 nan 0.000 0.494 39 K N 2.150 122.570 120.400 0.033 0.000 2.182 39 K HA 0.343 4.645 4.320 -0.030 0.000 0.262 39 K C -0.836 175.755 176.600 -0.015 0.000 0.957 39 K CA -0.654 55.643 56.287 0.017 0.000 0.842 39 K CB 0.750 33.256 32.500 0.010 0.000 1.099 39 K HN 0.680 nan 8.250 nan 0.000 0.438 40 Y N 2.937 123.150 120.300 -0.145 0.000 2.717 40 Y HA -0.019 4.512 4.550 -0.031 0.000 0.330 40 Y C -0.473 175.356 175.900 -0.118 0.000 1.217 40 Y CA 0.274 58.255 58.100 -0.198 0.000 1.506 40 Y CB 0.511 38.861 38.460 -0.182 0.000 1.268 40 Y HN 0.536 nan 8.280 nan 0.000 0.561 41 D N 8.333 128.292 120.400 -0.735 0.000 2.453 41 D HA 0.315 4.937 4.640 -0.030 0.000 0.238 41 D C -2.214 173.542 176.300 -0.907 0.000 1.088 41 D CA -2.539 51.087 54.000 -0.624 0.000 0.854 41 D CB 1.770 42.400 40.800 -0.284 0.000 1.076 41 D HN 0.336 nan 8.370 nan 0.000 0.533 42 P HA -0.087 nan 4.420 nan 0.000 0.225 42 P C 1.226 178.396 177.300 -0.217 0.000 1.148 42 P CA 0.662 63.480 63.100 -0.469 0.000 0.779 42 P CB 0.186 31.759 31.700 -0.211 0.000 0.780 43 S N -1.062 114.521 115.700 -0.194 0.000 2.453 43 S HA -0.041 4.411 4.470 -0.030 0.000 0.231 43 S C 0.879 175.436 174.600 -0.070 0.000 1.005 43 S CA 0.200 58.340 58.200 -0.100 0.000 0.949 43 S CB -1.287 61.866 63.200 -0.078 0.000 0.774 43 S HN 0.054 nan 8.310 nan 0.000 0.510 44 L N 2.788 123.956 121.223 -0.091 0.000 2.462 44 L HA 0.193 4.515 4.340 -0.030 0.000 0.272 44 L C 0.531 177.408 176.870 0.011 0.000 1.166 44 L CA -0.275 54.555 54.840 -0.016 0.000 0.880 44 L CB 0.352 42.412 42.059 0.003 0.000 1.142 44 L HN 0.140 nan 8.230 nan 0.000 0.473 45 K N 3.839 124.253 120.400 0.024 0.000 2.168 45 K HA 0.306 4.608 4.320 -0.030 0.000 0.258 45 K C -2.190 174.435 176.600 0.042 0.000 1.010 45 K CA -1.785 54.515 56.287 0.021 0.000 0.929 45 K CB 0.071 32.574 32.500 0.005 0.000 0.998 45 K HN 0.234 nan 8.250 nan 0.000 0.479 46 P HA -0.053 nan 4.420 nan 0.000 0.265 46 P C -0.401 176.909 177.300 0.016 0.000 1.187 46 P CA -0.211 62.910 63.100 0.035 0.000 0.766 46 P CB 0.304 32.011 31.700 0.011 0.000 0.820 47 L N 3.128 124.370 121.223 0.031 0.000 2.349 47 L HA 0.417 4.738 4.340 -0.030 0.000 0.275 47 L C 0.100 176.911 176.870 -0.098 0.000 1.115 47 L CA 0.407 55.210 54.840 -0.061 0.000 0.820 47 L CB 0.786 42.792 42.059 -0.088 0.000 1.135 47 L HN 0.226 nan 8.230 nan 0.000 0.445 48 S N 4.302 119.915 115.700 -0.144 0.000 2.640 48 S HA 0.586 5.038 4.470 -0.030 0.000 0.320 48 S C -1.080 173.385 174.600 -0.225 0.000 1.097 48 S CA -0.655 57.456 58.200 -0.149 0.000 1.092 48 S CB 0.674 63.810 63.200 -0.107 0.000 0.988 48 S HN 0.394 nan 8.310 nan 0.000 0.470 49 V N 4.922 124.666 119.914 -0.282 0.000 2.318 49 V HA 0.471 4.573 4.120 -0.030 0.000 0.271 49 V C 0.370 176.197 176.094 -0.446 0.000 1.030 49 V CA -0.519 61.491 62.300 -0.483 0.000 0.844 49 V CB 0.984 32.464 31.823 -0.570 0.000 1.015 49 V HN 0.818 nan 8.190 nan 0.000 0.460 50 S N 4.794 120.299 115.700 -0.325 0.000 2.426 50 S HA 0.455 4.907 4.470 -0.030 0.000 0.236 50 S C -0.201 174.473 174.600 0.123 0.000 1.368 50 S CA -0.424 57.717 58.200 -0.098 0.000 1.154 50 S CB 0.019 63.193 63.200 -0.043 0.000 1.037 50 S HN 0.594 nan 8.310 nan 0.000 0.481 51 Y N 1.700 121.988 120.300 -0.020 0.000 2.584 51 Y HA 0.226 4.759 4.550 -0.028 0.000 0.254 51 Y C 1.545 177.449 175.900 0.007 0.000 1.177 51 Y CA -1.151 56.944 58.100 -0.008 0.000 1.216 51 Y CB -0.436 38.017 38.460 -0.011 0.000 1.172 51 Y HN 0.573 nan 8.280 nan 0.000 0.529 52 D N 0.174 120.657 120.400 0.138 0.000 2.158 52 D HA -0.175 4.447 4.640 -0.030 0.000 0.197 52 D C 1.399 177.746 176.300 0.079 0.000 0.995 52 D CA 1.547 55.597 54.000 0.083 0.000 0.846 52 D CB 0.414 41.242 40.800 0.047 0.000 0.941 52 D HN 0.046 nan 8.370 nan 0.000 0.456 53 Q N -0.160 119.692 119.800 0.086 0.000 2.204 53 Q HA 0.345 4.667 4.340 -0.030 0.000 0.209 53 Q C -0.330 175.730 176.000 0.098 0.000 0.861 53 Q CA -0.107 55.741 55.803 0.076 0.000 0.971 53 Q CB 0.586 29.360 28.738 0.060 0.000 1.095 53 Q HN 0.312 nan 8.270 nan 0.000 0.486 54 A N 0.982 123.873 122.820 0.119 0.000 2.511 54 A HA 0.281 4.583 4.320 -0.030 0.000 0.242 54 A C 0.057 177.782 177.584 0.235 0.000 1.069 54 A CA 0.428 52.563 52.037 0.163 0.000 0.763 54 A CB 0.260 19.317 19.000 0.097 0.000 1.001 54 A HN 0.098 nan 8.150 nan 0.000 0.498 55 T N 2.623 117.362 114.554 0.307 0.000 2.991 55 T HA 0.415 4.747 4.350 -0.030 0.000 0.347 55 T C 0.257 175.033 174.700 0.128 0.000 1.122 55 T CA -0.072 62.143 62.100 0.192 0.000 1.062 55 T CB 0.344 69.283 68.868 0.118 0.000 1.043 55 T HN 0.935 nan 8.240 nan 0.000 0.491 56 S N 3.095 118.745 115.700 -0.083 0.000 2.585 56 S HA 0.502 4.954 4.470 -0.030 0.000 0.273 56 S C 0.820 175.280 174.600 -0.234 0.000 1.339 56 S CA -0.744 57.126 58.200 -0.550 0.000 1.028 56 S CB 0.841 63.765 63.200 -0.460 0.000 0.906 56 S HN 0.585 nan 8.310 nan 0.000 0.528 57 L N 0.421 121.508 121.223 -0.226 0.000 2.641 57 L HA 0.493 4.815 4.340 -0.030 0.000 0.207 57 L C 1.124 177.972 176.870 -0.035 0.000 1.049 57 L CA -0.020 54.765 54.840 -0.091 0.000 0.866 57 L CB 0.252 42.272 42.059 -0.065 0.000 1.264 57 L HN 0.707 nan 8.230 nan 0.000 0.483 58 R N -0.045 120.427 120.500 -0.047 0.000 2.663 58 R HA 0.523 4.845 4.340 -0.030 0.000 0.267 58 R C -2.041 174.201 176.300 -0.096 0.000 1.038 58 R CA -0.528 55.558 56.100 -0.023 0.000 0.886 58 R CB 2.824 33.097 30.300 -0.044 0.000 1.249 58 R HN -0.026 nan 8.270 nan 0.000 0.463 59 I N 3.828 124.310 120.570 -0.147 0.000 2.509 59 I HA 0.479 4.631 4.170 -0.030 0.000 0.293 59 I C -1.681 174.340 176.117 -0.161 0.000 1.020 59 I CA -1.094 60.040 61.300 -0.277 0.000 1.088 59 I CB 1.710 39.322 38.000 -0.646 0.000 1.267 59 I HN 0.539 nan 8.210 nan 0.000 0.430 60 L N 8.033 129.206 121.223 -0.084 0.000 2.436 60 L HA 0.501 4.823 4.340 -0.030 0.000 0.268 60 L C -1.077 175.816 176.870 0.039 0.000 0.974 60 L CA -0.328 54.493 54.840 -0.032 0.000 0.826 60 L CB 1.687 43.736 42.059 -0.017 0.000 1.291 60 L HN 0.568 nan 8.230 nan 0.000 0.406 61 N N 2.786 121.499 118.700 0.022 0.000 2.406 61 N HA 0.117 4.838 4.740 -0.030 0.000 0.251 61 N C -0.009 175.530 175.510 0.049 0.000 1.069 61 N CA -0.093 53.001 53.050 0.073 0.000 0.947 61 N CB 0.668 39.171 38.487 0.028 0.000 1.111 61 N HN 0.774 nan 8.380 nan 0.000 0.497 62 N N 2.978 121.723 118.700 0.074 0.000 2.270 62 N HA 0.147 4.869 4.740 -0.030 0.000 0.198 62 N C 1.013 176.462 175.510 -0.101 0.000 1.117 62 N CA 0.338 53.407 53.050 0.032 0.000 0.845 62 N CB 0.111 38.657 38.487 0.097 0.000 0.980 62 N HN 0.611 nan 8.380 nan 0.000 0.486 63 G N -0.482 108.258 108.800 -0.100 0.000 2.175 63 G HA2 -0.291 3.651 3.960 -0.030 0.000 0.244 63 G HA3 -0.291 3.651 3.960 -0.030 0.000 0.244 63 G C 0.557 175.287 174.900 -0.283 0.000 0.982 63 G CA 0.573 45.540 45.100 -0.221 0.000 0.641 63 G HN 0.559 nan 8.290 nan 0.000 0.527 64 H N -0.873 118.332 119.070 0.225 0.000 2.735 64 H HA 0.642 5.215 4.556 0.029 0.000 0.250 64 H C 1.337 176.849 175.328 0.307 0.000 0.948 64 H CA 1.206 57.465 56.048 0.352 0.000 1.137 64 H CB 0.635 30.559 29.762 0.269 0.000 1.440 64 H HN 0.997 nan 8.280 nan 0.000 0.444 65 A N 0.928 123.929 122.820 0.302 0.000 2.593 65 A HA 0.544 4.846 4.320 -0.030 0.000 0.304 65 A C -1.739 176.025 177.584 0.301 0.000 1.233 65 A CA -0.662 51.508 52.037 0.221 0.000 0.661 65 A CB 0.607 19.647 19.000 0.066 0.000 1.338 65 A HN 0.115 nan 8.150 nan 0.000 0.495 66 F N -0.195 119.921 119.950 0.277 0.000 2.532 66 F HA 0.828 5.325 4.527 -0.051 0.000 0.321 66 F C -0.802 175.067 175.800 0.115 0.000 1.089 66 F CA -1.289 56.781 58.000 0.116 0.000 0.926 66 F CB 1.362 40.364 39.000 0.003 0.000 1.168 66 F HN 0.268 nan 8.300 nan 0.000 0.459 67 N N 1.904 120.716 118.700 0.188 0.000 2.372 67 N HA 0.459 5.181 4.740 -0.030 0.000 0.291 67 N C -1.290 174.174 175.510 -0.076 0.000 1.024 67 N CA -0.658 52.421 53.050 0.049 0.000 0.873 67 N CB 2.451 40.952 38.487 0.024 0.000 1.206 67 N HN 0.540 nan 8.380 nan 0.000 0.486 68 V N 2.107 121.815 119.914 -0.345 0.000 2.385 68 V HA 0.204 4.305 4.120 -0.030 0.000 0.269 68 V C 0.408 176.290 176.094 -0.353 0.000 1.043 68 V CA -0.456 61.512 62.300 -0.553 0.000 0.906 68 V CB 0.516 31.667 31.823 -1.119 0.000 0.995 68 V HN 0.526 nan 8.190 nan 0.000 0.467 69 E N 3.965 124.004 120.200 -0.270 0.000 2.231 69 E HA 0.587 4.919 4.350 -0.030 0.000 0.277 69 E C -1.307 175.124 176.600 -0.282 0.000 0.999 69 E CA -0.364 55.963 56.400 -0.121 0.000 0.827 69 E CB 1.695 31.346 29.700 -0.083 0.000 1.101 69 E HN 0.497 nan 8.360 nan 0.000 0.393 70 F N 0.674 120.622 119.950 -0.004 0.000 2.538 70 F HA 0.164 4.673 4.527 -0.030 0.000 0.325 70 F C 0.294 176.121 175.800 0.045 0.000 1.066 70 F CA -1.091 56.926 58.000 0.029 0.000 0.946 70 F CB 1.288 40.300 39.000 0.020 0.000 1.199 70 F HN 0.303 nan 8.300 nan 0.000 0.473 71 D N 1.816 122.338 120.400 0.202 0.000 2.363 71 D HA 0.054 4.675 4.640 -0.030 0.000 0.263 71 D C -0.135 176.282 176.300 0.196 0.000 1.258 71 D CA 0.162 54.261 54.000 0.164 0.000 0.907 71 D CB 0.268 41.138 40.800 0.117 0.000 1.107 71 D HN 0.498 nan 8.370 nan 0.000 0.495 72 D N 0.986 121.515 120.400 0.215 0.000 2.670 72 D HA -0.023 4.598 4.640 -0.030 0.000 0.255 72 D C 0.714 177.176 176.300 0.270 0.000 1.286 72 D CA -0.262 53.888 54.000 0.250 0.000 0.830 72 D CB -0.369 40.681 40.800 0.417 0.000 1.065 72 D HN 0.195 nan 8.370 nan 0.000 0.486 73 S N -1.003 114.807 115.700 0.184 0.000 2.527 73 S HA 0.058 4.510 4.470 -0.030 0.000 0.222 73 S C 0.700 175.375 174.600 0.125 0.000 0.985 73 S CA 0.075 58.370 58.200 0.159 0.000 0.921 73 S CB 0.004 63.271 63.200 0.112 0.000 0.772 73 S HN 0.326 nan 8.310 nan 0.000 0.529 74 Q N -0.278 119.581 119.800 0.097 0.000 2.648 74 Q HA 0.365 4.687 4.340 -0.030 0.000 0.300 74 Q C -1.868 174.145 176.000 0.022 0.000 0.954 74 Q CA -0.984 54.852 55.803 0.055 0.000 0.757 74 Q CB 0.665 29.431 28.738 0.047 0.000 1.482 74 Q HN -0.043 nan 8.270 nan 0.000 0.437 75 D N 1.249 121.646 120.400 -0.005 0.000 2.688 75 D HA 0.092 4.714 4.640 -0.030 0.000 0.228 75 D C 0.163 176.465 176.300 0.003 0.000 1.116 75 D CA 0.419 54.401 54.000 -0.031 0.000 1.023 75 D CB 0.325 41.099 40.800 -0.043 0.000 1.100 75 D HN 0.301 nan 8.370 nan 0.000 0.487 76 K N 0.059 120.473 120.400 0.023 0.000 2.128 76 K HA 0.189 4.491 4.320 -0.030 0.000 0.202 76 K C 0.684 177.323 176.600 0.065 0.000 1.050 76 K CA 0.404 56.721 56.287 0.049 0.000 0.966 76 K CB 0.613 33.155 32.500 0.071 0.000 0.759 76 K HN 0.108 nan 8.250 nan 0.000 0.454 77 A N 1.772 124.625 122.820 0.055 0.000 2.332 77 A HA 0.506 4.808 4.320 -0.030 0.000 0.300 77 A C -0.591 177.078 177.584 0.142 0.000 1.153 77 A CA -0.684 51.416 52.037 0.105 0.000 0.764 77 A CB 0.892 19.832 19.000 -0.099 0.000 1.174 77 A HN 0.016 nan 8.150 nan 0.000 0.467 78 V N 0.363 120.398 119.914 0.202 0.000 3.040 78 V HA 0.897 4.999 4.120 -0.030 0.000 0.312 78 V C -1.089 175.036 176.094 0.050 0.000 1.115 78 V CA -1.010 61.358 62.300 0.114 0.000 0.998 78 V CB 1.707 33.535 31.823 0.009 0.000 1.042 78 V HN 0.950 nan 8.190 nan 0.000 0.433 79 L N 2.533 123.706 121.223 -0.083 0.000 2.341 79 L HA 0.834 5.156 4.340 -0.030 0.000 0.278 79 L C -0.327 176.436 176.870 -0.178 0.000 1.005 79 L CA 0.062 54.732 54.840 -0.283 0.000 0.818 79 L CB 1.457 43.092 42.059 -0.707 0.000 1.259 79 L HN 0.958 nan 8.230 nan 0.000 0.418 80 K N 2.918 123.213 120.400 -0.175 0.000 2.469 80 K HA 0.882 5.184 4.320 -0.030 0.000 0.268 80 K C -0.337 176.183 176.600 -0.134 0.000 1.027 80 K CA -0.657 55.565 56.287 -0.109 0.000 0.893 80 K CB 1.740 34.202 32.500 -0.063 0.000 1.460 80 K HN 0.894 nan 8.250 nan 0.000 0.449 81 G N -0.044 108.702 108.800 -0.089 0.000 2.642 81 G HA2 0.087 4.029 3.960 -0.030 0.000 0.231 81 G HA3 0.087 4.029 3.960 -0.030 0.000 0.231 81 G C 0.508 175.350 174.900 -0.096 0.000 1.338 81 G CA 0.040 45.095 45.100 -0.074 0.000 0.883 81 G HN 1.324 nan 8.290 nan 0.000 0.570 82 G N -0.761 108.018 108.800 -0.035 0.000 2.591 82 G HA2 -0.096 3.846 3.960 -0.030 0.000 0.298 82 G HA3 -0.096 3.846 3.960 -0.030 0.000 0.298 82 G C -0.280 174.632 174.900 0.021 0.000 1.195 82 G CA 1.809 46.927 45.100 0.030 0.000 0.989 82 G HN 1.575 nan 8.290 nan 0.000 0.551 83 P HA 0.241 nan 4.420 nan 0.000 0.245 83 P C 0.790 178.058 177.300 -0.054 0.000 1.206 83 P CA 0.430 63.523 63.100 -0.011 0.000 0.781 83 P CB 0.035 31.734 31.700 -0.003 0.000 0.994 84 L N 0.432 121.589 121.223 -0.109 0.000 2.375 84 L HA 0.350 4.672 4.340 -0.030 0.000 0.271 84 L C 0.477 177.358 176.870 0.018 0.000 1.107 84 L CA -0.341 54.446 54.840 -0.089 0.000 0.806 84 L CB 0.450 42.364 42.059 -0.242 0.000 1.146 84 L HN -0.224 nan 8.230 nan 0.000 0.447 85 D N 1.853 122.313 120.400 0.099 0.000 2.217 85 D HA 0.494 5.116 4.640 -0.030 0.000 0.243 85 D C 0.461 176.821 176.300 0.100 0.000 1.054 85 D CA 0.524 54.567 54.000 0.072 0.000 0.838 85 D CB 2.041 42.871 40.800 0.050 0.000 1.162 85 D HN 0.760 nan 8.370 nan 0.000 0.472 86 G N 2.395 111.215 108.800 0.034 0.000 2.642 86 G HA2 -0.197 3.745 3.960 -0.030 0.000 0.231 86 G HA3 -0.197 3.745 3.960 -0.030 0.000 0.231 86 G C -0.467 174.456 174.900 0.039 0.000 1.338 86 G CA -0.521 44.572 45.100 -0.012 0.000 0.883 86 G HN 0.494 nan 8.290 nan 0.000 0.570 87 T N 0.567 115.082 114.554 -0.066 0.000 2.807 87 T HA 0.614 4.945 4.350 -0.030 0.000 0.279 87 T C -1.239 173.370 174.700 -0.151 0.000 0.993 87 T CA -0.102 61.970 62.100 -0.046 0.000 0.970 87 T CB 1.449 70.252 68.868 -0.109 0.000 0.950 87 T HN 0.524 nan 8.240 nan 0.000 0.441 88 Y N 1.636 121.829 120.300 -0.179 0.000 2.328 88 Y HA 0.499 5.030 4.550 -0.032 0.000 0.336 88 Y C 0.564 176.345 175.900 -0.198 0.000 0.960 88 Y CA -1.069 56.919 58.100 -0.188 0.000 1.134 88 Y CB 1.349 39.727 38.460 -0.137 0.000 1.166 88 Y HN 0.407 nan 8.280 nan 0.000 0.464 89 R N 3.155 123.456 120.500 -0.332 0.000 2.297 89 R HA 0.393 4.715 4.340 -0.030 0.000 0.308 89 R C -0.914 175.296 176.300 -0.150 0.000 1.029 89 R CA -1.006 54.880 56.100 -0.357 0.000 0.929 89 R CB 0.648 30.449 30.300 -0.832 0.000 1.046 89 R HN 0.689 nan 8.270 nan 0.000 0.461 90 L N 5.951 127.169 121.223 -0.009 0.000 2.534 90 L HA 0.043 4.365 4.340 -0.030 0.000 0.271 90 L C 0.498 177.315 176.870 -0.088 0.000 1.178 90 L CA 0.912 55.612 54.840 -0.232 0.000 0.907 90 L CB 0.540 42.313 42.059 -0.477 0.000 1.164 90 L HN 0.841 nan 8.230 nan 0.000 0.482 91 I N 2.635 123.219 120.570 0.024 0.000 3.718 91 I HA 0.165 4.317 4.170 -0.030 0.000 0.297 91 I C -0.288 175.945 176.117 0.192 0.000 1.220 91 I CA 0.043 61.462 61.300 0.199 0.000 1.381 91 I CB 0.321 38.500 38.000 0.299 0.000 1.238 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.523 120.399 119.800 0.126 0.000 2.578 92 Q HA 0.384 4.706 4.340 -0.030 0.000 0.284 92 Q C -1.229 174.881 176.000 0.182 0.000 0.960 92 Q CA -0.807 55.111 55.803 0.192 0.000 0.809 92 Q CB 1.352 30.152 28.738 0.104 0.000 1.462 92 Q HN 0.169 nan 8.270 nan 0.000 0.392 93 F N -1.020 119.042 119.950 0.186 0.000 2.593 93 F HA 0.928 5.441 4.527 -0.024 0.000 0.320 93 F C -0.669 175.152 175.800 0.034 0.000 1.060 93 F CA -0.624 57.386 58.000 0.018 0.000 0.940 93 F CB 1.906 40.873 39.000 -0.056 0.000 1.268 93 F HN 0.857 nan 8.300 nan 0.000 0.475 94 H N -0.609 118.556 119.070 0.158 0.000 2.960 94 H HA 0.605 5.146 4.556 -0.025 0.000 0.323 94 H C -2.285 172.914 175.328 -0.216 0.000 1.326 94 H CA -1.151 54.870 56.048 -0.045 0.000 1.124 94 H CB 1.640 31.375 29.762 -0.046 0.000 1.853 94 H HN 0.653 nan 8.280 nan 0.000 0.536 95 F N -0.060 119.915 119.950 0.041 0.000 2.598 95 F HA 0.467 4.972 4.527 -0.037 0.000 0.327 95 F C 0.251 176.090 175.800 0.065 0.000 1.057 95 F CA -0.696 57.389 58.000 0.141 0.000 0.957 95 F CB 1.743 40.969 39.000 0.377 0.000 1.278 95 F HN 0.412 nan 8.300 nan 0.000 0.484 96 H N 0.172 119.549 119.070 0.510 0.000 2.529 96 H HA 0.381 4.922 4.556 -0.025 0.000 0.348 96 H C -1.416 174.171 175.328 0.431 0.000 1.079 96 H CA -0.901 55.329 56.048 0.302 0.000 1.198 96 H CB 1.960 31.858 29.762 0.226 0.000 1.521 96 H HN 0.827 nan 8.280 nan 0.000 0.514 97 W N 1.423 122.908 121.300 0.308 0.000 3.042 97 W HA 0.676 5.308 4.660 -0.047 0.000 0.342 97 W C -0.806 175.863 176.519 0.250 0.000 1.240 97 W CA -1.363 56.095 57.345 0.188 0.000 1.166 97 W CB 0.538 30.047 29.460 0.083 0.000 1.469 97 W HN 0.693 nan 8.180 nan 0.000 0.579 98 G N -0.176 108.857 108.800 0.388 0.000 2.601 98 G HA2 0.425 4.367 3.960 -0.030 0.000 0.317 98 G HA3 0.425 4.367 3.960 -0.030 0.000 0.317 98 G C 0.337 175.441 174.900 0.339 0.000 1.246 98 G CA -0.417 44.878 45.100 0.325 0.000 1.012 98 G HN 0.880 nan 8.290 nan 0.000 0.494 99 S N -1.353 114.511 115.700 0.274 0.000 2.436 99 S HA 0.207 4.659 4.470 -0.030 0.000 0.228 99 S C 0.801 175.499 174.600 0.164 0.000 1.014 99 S CA 0.367 58.697 58.200 0.216 0.000 0.950 99 S CB -0.273 63.036 63.200 0.182 0.000 0.784 99 S HN 0.323 nan 8.310 nan 0.000 0.504 100 L N 0.240 121.548 121.223 0.142 0.000 2.403 100 L HA 0.450 4.772 4.340 -0.030 0.000 0.253 100 L C -0.206 176.704 176.870 0.067 0.000 1.045 100 L CA -0.897 53.997 54.840 0.091 0.000 0.845 100 L CB 1.512 43.613 42.059 0.071 0.000 1.447 100 L HN -0.184 nan 8.230 nan 0.000 0.411 101 D N 0.659 121.081 120.400 0.037 0.000 2.312 101 D HA -0.054 4.568 4.640 -0.030 0.000 0.211 101 D C 1.671 177.959 176.300 -0.020 0.000 0.964 101 D CA 1.042 55.051 54.000 0.015 0.000 0.877 101 D CB 0.052 40.856 40.800 0.007 0.000 0.924 101 D HN 0.777 nan 8.370 nan 0.000 0.515 102 G N 0.006 108.790 108.800 -0.028 0.000 2.848 102 G HA2 -0.017 3.925 3.960 -0.030 0.000 0.208 102 G HA3 -0.017 3.925 3.960 -0.030 0.000 0.208 102 G C 0.450 175.282 174.900 -0.115 0.000 1.152 102 G CA 0.024 45.081 45.100 -0.071 0.000 0.789 102 G HN 0.371 nan 8.290 nan 0.000 0.531 103 Q N -3.620 116.109 119.800 -0.118 0.000 2.590 103 Q HA 0.608 4.930 4.340 -0.030 0.000 0.295 103 Q C 0.116 175.926 176.000 -0.317 0.000 0.973 103 Q CA -0.545 55.079 55.803 -0.300 0.000 0.768 103 Q CB 1.455 30.048 28.738 -0.242 0.000 1.479 103 Q HN 0.374 nan 8.270 nan 0.000 0.419 104 G N 0.436 108.787 108.800 -0.748 0.000 3.211 104 G HA2 -0.169 3.773 3.960 -0.030 0.000 0.202 104 G HA3 -0.169 3.773 3.960 -0.030 0.000 0.202 104 G C 0.080 174.814 174.900 -0.276 0.000 1.035 104 G CA 0.064 44.893 45.100 -0.451 0.000 0.846 104 G HN 1.139 nan 8.290 nan 0.000 0.464 105 S N 0.479 116.065 115.700 -0.191 0.000 2.603 105 S HA 0.591 5.043 4.470 -0.030 0.000 0.268 105 S C 0.857 175.461 174.600 0.008 0.000 1.317 105 S CA 0.610 58.865 58.200 0.092 0.000 1.012 105 S CB 2.066 65.484 63.200 0.363 0.000 0.926 105 S HN 0.365 nan 8.310 nan 0.000 0.539 106 E N 0.710 120.997 120.200 0.146 0.000 2.079 106 E HA 0.024 4.355 4.350 -0.030 0.000 0.191 106 E C -0.098 176.481 176.600 -0.034 0.000 0.961 106 E CA 0.496 56.933 56.400 0.062 0.000 0.823 106 E CB -0.203 29.475 29.700 -0.037 0.000 0.789 106 E HN 0.775 nan 8.360 nan 0.000 0.459 107 H N 0.723 119.892 119.070 0.165 0.000 2.690 107 H HA 0.110 4.647 4.556 -0.031 0.000 0.365 107 H C 0.103 175.586 175.328 0.258 0.000 1.142 107 H CA 0.510 56.670 56.048 0.187 0.000 1.417 107 H CB 0.854 30.753 29.762 0.228 0.000 1.446 107 H HN 0.036 nan 8.280 nan 0.000 0.599 108 T N -1.001 113.669 114.554 0.194 0.000 2.916 108 T HA 0.612 4.944 4.350 -0.030 0.000 0.292 108 T C -0.835 173.845 174.700 -0.032 0.000 1.055 108 T CA -1.029 61.087 62.100 0.027 0.000 1.009 108 T CB 1.298 70.135 68.868 -0.052 0.000 1.118 108 T HN 0.274 nan 8.240 nan 0.000 0.497 109 V N 2.383 122.227 119.914 -0.117 0.000 2.349 109 V HA 0.343 4.445 4.120 -0.030 0.000 0.284 109 V C -0.538 175.477 176.094 -0.132 0.000 1.014 109 V CA -0.664 61.544 62.300 -0.154 0.000 0.826 109 V CB 0.702 32.475 31.823 -0.085 0.000 1.009 109 V HN 1.110 nan 8.190 nan 0.000 0.431 110 D N 4.927 125.248 120.400 -0.133 0.000 2.708 110 D HA -0.185 4.437 4.640 -0.030 0.000 0.236 110 D C 1.035 177.288 176.300 -0.077 0.000 1.146 110 D CA 1.011 54.965 54.000 -0.077 0.000 0.662 110 D CB -0.455 40.325 40.800 -0.035 0.000 1.059 110 D HN 0.824 nan 8.370 nan 0.000 0.428 111 K N -2.939 117.406 120.400 -0.091 0.000 3.553 111 K HA -0.255 4.047 4.320 -0.030 0.000 0.303 111 K C 0.555 177.082 176.600 -0.123 0.000 1.327 111 K CA 1.318 57.552 56.287 -0.089 0.000 0.983 111 K CB -1.575 30.886 32.500 -0.065 0.000 1.275 111 K HN 0.596 nan 8.250 nan 0.000 0.453 112 K N 2.671 122.973 120.400 -0.163 0.000 2.379 112 K HA 0.120 4.422 4.320 -0.030 0.000 0.284 112 K C -0.469 175.952 176.600 -0.298 0.000 1.044 112 K CA 0.112 56.244 56.287 -0.259 0.000 0.974 112 K CB 0.489 32.779 32.500 -0.350 0.000 0.962 112 K HN -0.002 nan 8.250 nan 0.000 0.474 113 K N 3.760 123.978 120.400 -0.303 0.000 2.183 113 K HA 0.162 4.464 4.320 -0.030 0.000 0.274 113 K C -0.794 175.589 176.600 -0.363 0.000 1.009 113 K CA -0.596 55.522 56.287 -0.281 0.000 0.888 113 K CB 0.790 33.107 32.500 -0.304 0.000 1.078 113 K HN 0.389 nan 8.250 nan 0.000 0.459 114 Y N 0.103 120.276 120.300 -0.210 0.000 2.334 114 Y HA 0.140 4.671 4.550 -0.031 0.000 0.325 114 Y C 1.457 177.316 175.900 -0.067 0.000 1.308 114 Y CA -0.084 57.947 58.100 -0.115 0.000 1.389 114 Y CB 0.853 39.291 38.460 -0.037 0.000 1.328 114 Y HN 0.730 nan 8.280 nan 0.000 0.532 115 A N 0.621 123.533 122.820 0.152 0.000 2.066 115 A HA 0.437 4.739 4.320 -0.030 0.000 0.218 115 A C 0.742 178.407 177.584 0.134 0.000 1.157 115 A CA 1.359 53.446 52.037 0.083 0.000 0.670 115 A CB -0.495 18.544 19.000 0.064 0.000 0.804 115 A HN 0.732 nan 8.150 nan 0.000 0.453 116 A N -1.517 121.427 122.820 0.205 0.000 2.586 116 A HA 0.672 4.974 4.320 -0.030 0.000 0.290 116 A C -1.079 176.692 177.584 0.311 0.000 1.086 116 A CA -0.289 51.906 52.037 0.264 0.000 0.665 116 A CB 0.761 19.878 19.000 0.194 0.000 1.279 116 A HN 0.199 nan 8.150 nan 0.000 0.423 117 E N 0.023 120.417 120.200 0.323 0.000 2.291 117 E HA 0.491 4.822 4.350 -0.030 0.000 0.276 117 E C -2.056 174.586 176.600 0.071 0.000 0.896 117 E CA -0.628 55.885 56.400 0.188 0.000 0.774 117 E CB 1.732 31.525 29.700 0.155 0.000 1.227 117 E HN 0.761 nan 8.360 nan 0.000 0.413 118 L N 4.641 125.836 121.223 -0.046 0.000 2.289 118 L HA 0.435 4.756 4.340 -0.030 0.000 0.285 118 L C -1.459 175.311 176.870 -0.167 0.000 1.049 118 L CA -0.073 54.553 54.840 -0.357 0.000 0.804 118 L CB 0.954 42.789 42.059 -0.374 0.000 1.195 118 L HN 0.635 nan 8.230 nan 0.000 0.428 119 H N 5.472 124.367 119.070 -0.293 0.000 2.646 119 H HA 0.461 4.998 4.556 -0.031 0.000 0.328 119 H C -1.054 174.152 175.328 -0.205 0.000 0.998 119 H CA -0.896 55.047 56.048 -0.175 0.000 1.225 119 H CB 1.380 31.032 29.762 -0.183 0.000 1.457 119 H HN 0.492 nan 8.280 nan 0.000 0.505 120 L N 4.599 125.852 121.223 0.049 0.000 2.257 120 L HA 0.263 4.585 4.340 -0.030 0.000 0.290 120 L C -0.400 176.413 176.870 -0.096 0.000 1.044 120 L CA -0.598 54.242 54.840 0.000 0.000 0.810 120 L CB 1.068 43.173 42.059 0.078 0.000 1.193 120 L HN 0.348 nan 8.230 nan 0.000 0.425 121 V N 2.887 122.709 119.914 -0.153 0.000 2.394 121 V HA 0.412 4.514 4.120 -0.030 0.000 0.282 121 V C -0.553 175.441 176.094 -0.166 0.000 1.031 121 V CA -0.660 61.614 62.300 -0.043 0.000 0.881 121 V CB 1.086 33.004 31.823 0.159 0.000 0.982 121 V HN 0.659 nan 8.190 nan 0.000 0.451 122 H N 3.382 122.549 119.070 0.162 0.000 2.717 122 H HA 0.610 5.150 4.556 -0.028 0.000 0.366 122 H C -0.835 174.713 175.328 0.368 0.000 1.132 122 H CA -0.634 55.529 56.048 0.191 0.000 1.180 122 H CB 1.585 31.410 29.762 0.105 0.000 1.678 122 H HN 0.786 nan 8.280 nan 0.000 0.537 123 W N 1.453 122.963 121.300 0.350 0.000 2.666 123 W HA 0.432 5.074 4.660 -0.031 0.000 0.334 123 W C -0.647 175.853 176.519 -0.031 0.000 1.051 123 W CA -0.936 56.538 57.345 0.215 0.000 1.224 123 W CB 0.869 30.459 29.460 0.217 0.000 1.405 123 W HN 0.460 nan 8.180 nan 0.000 0.513 124 N N 3.117 121.773 118.700 -0.074 0.000 2.438 124 N HA -0.004 4.718 4.740 -0.030 0.000 0.267 124 N C 0.550 175.950 175.510 -0.183 0.000 1.222 124 N CA 0.540 53.214 53.050 -0.628 0.000 0.930 124 N CB 0.862 39.025 38.487 -0.540 0.000 1.083 124 N HN 0.538 nan 8.380 nan 0.000 0.476 128 Y N 1.793 122.131 120.300 0.062 0.000 2.466 128 Y HA 0.251 4.783 4.550 -0.031 0.000 0.272 128 Y C 1.816 177.764 175.900 0.079 0.000 1.169 128 Y CA 0.563 58.696 58.100 0.054 0.000 1.285 128 Y CB 1.146 39.614 38.460 0.013 0.000 1.078 128 Y HN 0.508 nan 8.280 nan 0.000 0.523 129 G N 0.892 109.866 108.800 0.290 0.000 2.498 129 G HA2 -0.351 3.591 3.960 -0.030 0.000 0.229 129 G HA3 -0.351 3.591 3.960 -0.030 0.000 0.229 129 G C -0.170 174.781 174.900 0.086 0.000 1.156 129 G CA 0.599 45.834 45.100 0.226 0.000 0.680 129 G HN 0.523 nan 8.290 nan 0.000 0.512 130 D N -1.950 118.321 120.400 -0.214 0.000 2.609 130 D HA 0.576 5.198 4.640 -0.030 0.000 0.239 130 D C 0.558 176.372 176.300 -0.809 0.000 1.229 130 D CA -0.372 53.211 54.000 -0.695 0.000 0.808 130 D CB 0.162 40.778 40.800 -0.307 0.000 1.448 130 D HN 0.241 nan 8.370 nan 0.000 0.433 131 F N 1.286 120.491 119.950 -1.242 0.000 2.091 131 F HA 0.024 4.536 4.527 -0.025 0.000 0.299 131 F C 2.147 177.737 175.800 -0.350 0.000 1.103 131 F CA 2.518 60.028 58.000 -0.816 0.000 1.228 131 F CB -0.408 38.200 39.000 -0.653 0.000 0.984 131 F HN 0.542 nan 8.300 nan 0.000 0.477 132 G N 0.229 108.943 108.800 -0.144 0.000 2.422 132 G HA2 -0.219 3.723 3.960 -0.030 0.000 0.218 132 G HA3 -0.219 3.723 3.960 -0.030 0.000 0.218 132 G C 1.764 176.545 174.900 -0.198 0.000 1.146 132 G CA 0.630 45.660 45.100 -0.117 0.000 0.769 132 G HN 0.194 nan 8.290 nan 0.000 0.547 133 K N 0.865 121.152 120.400 -0.188 0.000 2.062 133 K HA 0.128 4.430 4.320 -0.030 0.000 0.205 133 K C 2.903 179.344 176.600 -0.265 0.000 1.051 133 K CA 1.045 57.230 56.287 -0.170 0.000 0.941 133 K CB -0.709 31.747 32.500 -0.072 0.000 0.719 133 K HN 0.245 nan 8.250 nan 0.000 0.440 134 A N 1.606 124.283 122.820 -0.238 0.000 1.908 134 A HA -0.143 4.159 4.320 -0.030 0.000 0.218 134 A C 2.291 179.672 177.584 -0.339 0.000 1.181 134 A CA 2.063 53.976 52.037 -0.207 0.000 0.627 134 A CB -0.894 18.131 19.000 0.041 0.000 0.818 134 A HN 0.173 nan 8.150 nan 0.000 0.445 135 V N -2.348 117.291 119.914 -0.458 0.000 3.078 135 V HA -0.197 3.904 4.120 -0.030 0.000 0.265 135 V C 1.580 177.523 176.094 -0.252 0.000 1.122 135 V CA 1.998 64.068 62.300 -0.382 0.000 1.141 135 V CB -1.123 30.425 31.823 -0.458 0.000 0.735 135 V HN 0.649 nan 8.190 nan 0.000 0.498 136 Q N 0.046 119.688 119.800 -0.263 0.000 2.403 136 Q HA 0.193 4.515 4.340 -0.030 0.000 0.203 136 Q C 0.079 175.933 176.000 -0.243 0.000 0.932 136 Q CA 0.193 55.868 55.803 -0.213 0.000 0.945 136 Q CB 0.219 28.842 28.738 -0.192 0.000 1.045 136 Q HN 0.663 nan 8.270 nan 0.000 0.511 137 Q N 0.031 119.642 119.800 -0.315 0.000 2.377 137 Q HA 0.222 4.544 4.340 -0.030 0.000 0.271 137 Q C -2.013 173.897 176.000 -0.150 0.000 1.077 137 Q CA -2.173 53.437 55.803 -0.323 0.000 0.820 137 Q CB 1.537 29.843 28.738 -0.720 0.000 1.347 137 Q HN -0.117 nan 8.270 nan 0.000 0.444 138 P HA -0.122 nan 4.420 nan 0.000 0.220 138 P C 0.268 177.589 177.300 0.035 0.000 1.148 138 P CA 1.281 64.376 63.100 -0.008 0.000 0.803 138 P CB 0.308 32.016 31.700 0.014 0.000 0.782 139 D N -1.415 119.039 120.400 0.091 0.000 2.643 139 D HA 0.136 4.758 4.640 -0.030 0.000 0.244 139 D C 1.525 178.003 176.300 0.297 0.000 1.257 139 D CA -0.420 53.694 54.000 0.190 0.000 0.831 139 D CB -0.910 40.018 40.800 0.213 0.000 1.043 139 D HN 0.030 nan 8.370 nan 0.000 0.488 140 G N 0.163 109.064 108.800 0.168 0.000 2.430 140 G HA2 0.139 4.081 3.960 -0.030 0.000 0.216 140 G HA3 0.139 4.081 3.960 -0.030 0.000 0.216 140 G C 0.643 175.694 174.900 0.252 0.000 1.146 140 G CA 0.213 45.414 45.100 0.169 0.000 0.793 140 G HN 0.287 nan 8.290 nan 0.000 0.537 141 L N -0.174 121.183 121.223 0.223 0.000 2.354 141 L HA 0.736 5.058 4.340 -0.030 0.000 0.264 141 L C -0.746 176.183 176.870 0.098 0.000 1.008 141 L CA -1.135 53.843 54.840 0.230 0.000 0.819 141 L CB 2.475 44.560 42.059 0.044 0.000 1.339 141 L HN 0.037 nan 8.230 nan 0.000 0.420 142 A N 2.136 124.968 122.820 0.019 0.000 2.335 142 A HA 0.763 5.065 4.320 -0.030 0.000 0.304 142 A C -1.063 176.407 177.584 -0.190 0.000 1.118 142 A CA -0.458 51.374 52.037 -0.342 0.000 0.757 142 A CB 1.582 20.117 19.000 -0.776 0.000 1.188 142 A HN 0.346 nan 8.150 nan 0.000 0.460 143 V N 3.375 123.016 119.914 -0.454 0.000 2.409 143 V HA 0.380 4.482 4.120 -0.030 0.000 0.291 143 V C -0.632 175.294 176.094 -0.280 0.000 1.020 143 V CA -0.560 61.468 62.300 -0.454 0.000 0.848 143 V CB 1.388 32.546 31.823 -1.108 0.000 0.990 143 V HN 0.802 nan 8.190 nan 0.000 0.430 144 L N 5.206 126.411 121.223 -0.030 0.000 2.260 144 L HA 0.795 5.117 4.340 -0.030 0.000 0.289 144 L C 0.548 177.483 176.870 0.109 0.000 1.057 144 L CA 0.263 55.111 54.840 0.012 0.000 0.811 144 L CB 0.731 42.826 42.059 0.059 0.000 1.184 144 L HN 0.712 nan 8.230 nan 0.000 0.429 145 G N 6.312 115.206 108.800 0.157 0.000 2.379 145 G HA2 0.645 4.587 3.960 -0.030 0.000 0.327 145 G HA3 0.645 4.587 3.960 -0.030 0.000 0.327 145 G C -0.938 173.923 174.900 -0.066 0.000 1.145 145 G CA -0.441 44.783 45.100 0.207 0.000 0.905 145 G HN 0.589 nan 8.290 nan 0.000 0.466 146 I N 1.520 122.024 120.570 -0.109 0.000 2.478 146 I HA 0.305 4.457 4.170 -0.030 0.000 0.287 146 I C -0.683 175.316 176.117 -0.196 0.000 1.042 146 I CA -0.611 60.590 61.300 -0.165 0.000 1.067 146 I CB 2.088 40.055 38.000 -0.056 0.000 1.233 146 I HN 0.328 nan 8.210 nan 0.000 0.431 147 F N 5.704 125.604 119.950 -0.084 0.000 2.429 147 F HA 0.349 4.857 4.527 -0.031 0.000 0.348 147 F C -0.061 175.662 175.800 -0.127 0.000 1.109 147 F CA -0.484 57.380 58.000 -0.226 0.000 1.232 147 F CB 0.847 39.346 39.000 -0.837 0.000 1.157 147 F HN 0.188 nan 8.300 nan 0.000 0.564 148 L N 3.645 124.988 121.223 0.199 0.000 2.341 148 L HA 0.425 4.747 4.340 -0.030 0.000 0.278 148 L C -0.388 176.614 176.870 0.220 0.000 1.005 148 L CA -0.691 54.247 54.840 0.163 0.000 0.818 148 L CB 1.803 43.939 42.059 0.128 0.000 1.259 148 L HN 0.542 nan 8.230 nan 0.000 0.418 149 K N 1.705 122.217 120.400 0.187 0.000 2.281 149 K HA 0.829 5.131 4.320 -0.030 0.000 0.242 149 K C -1.286 175.364 176.600 0.082 0.000 0.971 149 K CA -0.927 55.468 56.287 0.179 0.000 0.834 149 K CB 2.008 34.638 32.500 0.217 0.000 1.181 149 K HN 0.168 nan 8.250 nan 0.000 0.435 150 V N 1.504 121.449 119.914 0.052 0.000 2.407 150 V HA 0.542 4.644 4.120 -0.030 0.000 0.278 150 V C 0.410 176.517 176.094 0.022 0.000 1.037 150 V CA 0.495 62.807 62.300 0.020 0.000 0.900 150 V CB 0.451 32.277 31.823 0.006 0.000 0.983 150 V HN 1.106 nan 8.190 nan 0.000 0.459 151 G N 3.609 112.420 108.800 0.019 0.000 3.218 151 G HA2 0.294 4.236 3.960 -0.030 0.000 0.143 151 G HA3 0.294 4.236 3.960 -0.030 0.000 0.143 151 G C -0.104 174.806 174.900 0.016 0.000 1.220 151 G CA 0.313 45.425 45.100 0.019 0.000 1.382 151 G HN 0.821 nan 8.290 nan 0.000 0.682 152 S N 0.467 116.179 115.700 0.020 0.000 2.592 152 S HA 0.670 5.122 4.470 -0.030 0.000 0.271 152 S C 0.539 175.152 174.600 0.022 0.000 1.326 152 S CA 0.485 58.696 58.200 0.019 0.000 1.024 152 S CB 1.325 64.538 63.200 0.020 0.000 0.921 152 S HN 1.780 nan 8.310 nan 0.000 0.527 153 A N 1.411 124.245 122.820 0.023 0.000 2.445 153 A HA 0.432 4.734 4.320 -0.030 0.000 0.242 153 A C 0.288 177.896 177.584 0.040 0.000 1.075 153 A CA -0.369 51.685 52.037 0.028 0.000 0.777 153 A CB -0.106 18.912 19.000 0.029 0.000 1.013 153 A HN 0.805 nan 8.150 nan 0.000 0.493 154 K N 2.991 123.422 120.400 0.052 0.000 2.268 154 K HA 0.436 4.738 4.320 -0.030 0.000 0.276 154 K C -2.234 174.419 176.600 0.088 0.000 1.080 154 K CA -2.112 54.218 56.287 0.071 0.000 0.910 154 K CB 1.038 33.591 32.500 0.089 0.000 1.163 154 K HN 0.295 nan 8.250 nan 0.000 0.465 155 P HA -0.125 nan 4.420 nan 0.000 0.215 155 P C 0.920 178.287 177.300 0.112 0.000 1.157 155 P CA 1.258 64.405 63.100 0.077 0.000 0.874 155 P CB 0.205 31.937 31.700 0.053 0.000 0.790 156 G N -0.672 108.198 108.800 0.117 0.000 2.498 156 G HA2 -0.202 3.740 3.960 -0.030 0.000 0.219 156 G HA3 -0.202 3.740 3.960 -0.030 0.000 0.219 156 G C 1.299 176.399 174.900 0.334 0.000 1.119 156 G CA 0.221 45.416 45.100 0.158 0.000 0.766 156 G HN 0.232 nan 8.290 nan 0.000 0.552 157 L N -0.231 121.171 121.223 0.297 0.000 2.509 157 L HA 0.288 4.610 4.340 -0.030 0.000 0.222 157 L C 2.440 179.488 176.870 0.297 0.000 1.123 157 L CA 0.992 56.044 54.840 0.354 0.000 0.856 157 L CB 0.096 42.308 42.059 0.256 0.000 0.985 157 L HN 0.200 nan 8.230 nan 0.000 0.456 158 Q N 0.131 120.071 119.800 0.233 0.000 2.224 158 Q HA -0.217 4.105 4.340 -0.030 0.000 0.203 158 Q C 2.191 178.298 176.000 0.178 0.000 0.970 158 Q CA 1.615 57.515 55.803 0.163 0.000 0.865 158 Q CB -0.187 28.620 28.738 0.115 0.000 0.922 158 Q HN 0.476 nan 8.270 nan 0.000 0.445 159 K N -0.769 119.799 120.400 0.280 0.000 2.063 159 K HA -0.130 4.172 4.320 -0.030 0.000 0.208 159 K C 1.743 178.538 176.600 0.324 0.000 1.048 159 K CA 1.499 57.974 56.287 0.314 0.000 0.928 159 K CB -0.037 32.727 32.500 0.439 0.000 0.713 159 K HN 0.162 nan 8.250 nan 0.000 0.442 160 V N 0.866 120.943 119.914 0.272 0.000 2.261 160 V HA -0.247 3.855 4.120 -0.030 0.000 0.246 160 V C 2.417 178.385 176.094 -0.210 0.000 1.047 160 V CA 1.651 63.926 62.300 -0.041 0.000 1.015 160 V CB -0.348 31.492 31.823 0.028 0.000 0.642 160 V HN 0.142 nan 8.190 nan 0.000 0.446 161 V N 0.346 120.204 119.914 -0.095 0.000 2.324 161 V HA -0.315 3.787 4.120 -0.030 0.000 0.250 161 V C 2.200 178.196 176.094 -0.164 0.000 1.060 161 V CA 2.380 64.585 62.300 -0.158 0.000 1.042 161 V CB -0.722 31.101 31.823 -0.001 0.000 0.650 161 V HN 0.588 nan 8.190 nan 0.000 0.450 162 D N -0.839 119.522 120.400 -0.065 0.000 2.312 162 D HA -0.062 4.560 4.640 -0.030 0.000 0.211 162 D C 1.917 178.171 176.300 -0.076 0.000 0.964 162 D CA 0.844 54.815 54.000 -0.049 0.000 0.877 162 D CB 0.262 41.068 40.800 0.009 0.000 0.924 162 D HN 0.371 nan 8.370 nan 0.000 0.515 163 V N 0.698 120.546 119.914 -0.111 0.000 3.306 163 V HA -0.031 4.070 4.120 -0.030 0.000 0.264 163 V C 2.153 178.077 176.094 -0.283 0.000 1.149 163 V CA 0.418 62.626 62.300 -0.153 0.000 1.143 163 V CB -0.131 31.614 31.823 -0.130 0.000 0.767 163 V HN 0.137 nan 8.190 nan 0.000 0.476 164 L N -0.428 120.564 121.223 -0.385 0.000 2.131 164 L HA -0.156 4.166 4.340 -0.030 0.000 0.210 164 L C 2.243 178.942 176.870 -0.284 0.000 1.092 164 L CA 1.677 56.238 54.840 -0.464 0.000 0.759 164 L CB -0.718 40.991 42.059 -0.585 0.000 0.903 164 L HN 0.310 nan 8.230 nan 0.000 0.435 165 D N -0.296 119.981 120.400 -0.204 0.000 2.221 165 D HA -0.151 4.471 4.640 -0.030 0.000 0.204 165 D C 2.308 178.538 176.300 -0.117 0.000 0.982 165 D CA 1.535 55.454 54.000 -0.135 0.000 0.857 165 D CB 0.084 40.825 40.800 -0.098 0.000 0.934 165 D HN 0.338 nan 8.370 nan 0.000 0.475 166 S N -0.194 115.428 115.700 -0.131 0.000 2.558 166 S HA -0.021 4.431 4.470 -0.030 0.000 0.217 166 S C 1.321 175.853 174.600 -0.113 0.000 0.975 166 S CA -0.195 57.943 58.200 -0.104 0.000 0.912 166 S CB -0.338 62.809 63.200 -0.088 0.000 0.776 166 S HN 0.401 nan 8.310 nan 0.000 0.526 167 I N -2.437 118.042 120.570 -0.152 0.000 3.176 167 I HA 0.524 4.676 4.170 -0.030 0.000 0.339 167 I C 0.950 176.994 176.117 -0.121 0.000 1.505 167 I CA -0.729 60.486 61.300 -0.142 0.000 0.969 167 I CB 0.470 38.355 38.000 -0.192 0.000 1.636 167 I HN -0.073 nan 8.210 nan 0.000 0.523 168 K N 1.551 121.892 120.400 -0.097 0.000 2.147 168 K HA -0.040 4.262 4.320 -0.030 0.000 0.205 168 K C 0.674 177.249 176.600 -0.041 0.000 1.049 168 K CA 1.780 58.022 56.287 -0.075 0.000 0.936 168 K CB 0.134 32.598 32.500 -0.061 0.000 0.722 168 K HN 0.724 nan 8.250 nan 0.000 0.446 169 T N -1.873 112.662 114.554 -0.032 0.000 2.924 169 T HA 0.243 4.575 4.350 -0.030 0.000 0.291 169 T C -0.716 173.978 174.700 -0.010 0.000 1.045 169 T CA -1.120 60.973 62.100 -0.012 0.000 1.015 169 T CB 1.922 70.784 68.868 -0.010 0.000 1.103 169 T HN 0.054 nan 8.240 nan 0.000 0.496 170 K N 0.322 120.721 120.400 -0.002 0.000 2.491 170 K HA 0.296 4.598 4.320 -0.030 0.000 0.279 170 K C 1.422 178.010 176.600 -0.021 0.000 1.026 170 K CA 1.395 57.673 56.287 -0.016 0.000 1.070 170 K CB -0.751 31.731 32.500 -0.031 0.000 0.887 170 K HN 1.167 nan 8.250 nan 0.000 0.481 171 G N 3.026 111.814 108.800 -0.021 0.000 2.213 171 G HA2 -0.206 3.735 3.960 -0.030 0.000 0.236 171 G HA3 -0.206 3.735 3.960 -0.030 0.000 0.236 171 G C -0.336 174.550 174.900 -0.023 0.000 0.991 171 G CA -0.089 44.999 45.100 -0.020 0.000 0.629 171 G HN 0.552 nan 8.290 nan 0.000 0.517 172 K N 1.435 121.818 120.400 -0.028 0.000 2.218 172 K HA 0.609 4.911 4.320 -0.030 0.000 0.276 172 K C 0.443 177.014 176.600 -0.049 0.000 1.022 172 K CA 0.530 56.794 56.287 -0.038 0.000 0.946 172 K CB 1.580 34.053 32.500 -0.046 0.000 1.000 172 K HN 0.752 nan 8.250 nan 0.000 0.468 173 S N -0.114 115.555 115.700 -0.051 0.000 2.627 173 S HA 0.863 5.315 4.470 -0.030 0.000 0.283 173 S C -1.143 173.420 174.600 -0.061 0.000 1.127 173 S CA -0.969 57.194 58.200 -0.062 0.000 0.863 173 S CB 2.207 65.379 63.200 -0.046 0.000 1.121 173 S HN 0.599 nan 8.310 nan 0.000 0.479 174 A N 1.085 123.864 122.820 -0.068 0.000 2.486 174 A HA 0.685 4.987 4.320 -0.030 0.000 0.300 174 A C -1.210 176.377 177.584 0.005 0.000 1.048 174 A CA -0.826 51.188 52.037 -0.038 0.000 0.696 174 A CB 0.854 19.823 19.000 -0.052 0.000 1.278 174 A HN 0.798 nan 8.150 nan 0.000 0.405 175 D N 0.243 120.659 120.400 0.025 0.000 2.506 175 D HA 0.265 4.887 4.640 -0.030 0.000 0.234 175 D C -0.936 175.454 176.300 0.151 0.000 1.143 175 D CA 1.436 55.465 54.000 0.049 0.000 0.871 175 D CB 0.370 41.182 40.800 0.020 0.000 1.190 175 D HN 0.357 nan 8.370 nan 0.000 0.459 176 F N 1.127 121.024 119.950 -0.088 0.000 2.883 176 F HA 0.062 4.578 4.527 -0.019 0.000 0.383 176 F C -0.272 175.483 175.800 -0.075 0.000 1.342 176 F CA -0.470 57.474 58.000 -0.093 0.000 1.150 176 F CB 0.312 39.218 39.000 -0.156 0.000 2.189 176 F HN 0.127 nan 8.300 nan 0.000 0.593 177 T N -1.758 112.684 114.554 -0.186 0.000 2.918 177 T HA 0.382 4.714 4.350 -0.030 0.000 0.283 177 T C 0.452 175.041 174.700 -0.185 0.000 1.001 177 T CA -0.207 61.806 62.100 -0.145 0.000 1.041 177 T CB 1.364 70.186 68.868 -0.076 0.000 1.028 177 T HN 0.438 nan 8.240 nan 0.000 0.511 178 N N -1.291 117.354 118.700 -0.092 0.000 2.747 178 N HA -0.179 4.543 4.740 -0.030 0.000 0.249 178 N C -1.053 174.423 175.510 -0.056 0.000 1.107 178 N CA 0.432 53.447 53.050 -0.059 0.000 0.707 178 N CB -1.773 36.676 38.487 -0.063 0.000 1.054 178 N HN 0.647 nan 8.380 nan 0.000 0.555 179 F N 1.470 121.315 119.950 -0.175 0.000 2.404 179 F HA 0.344 4.857 4.527 -0.022 0.000 0.345 179 F C 0.264 176.154 175.800 0.149 0.000 1.110 179 F CA -0.974 56.987 58.000 -0.064 0.000 1.130 179 F CB 0.798 39.767 39.000 -0.051 0.000 1.129 179 F HN -0.041 nan 8.300 nan 0.000 0.500 180 D N 8.516 128.488 120.400 -0.713 0.000 2.396 180 D HA 0.281 4.903 4.640 -0.030 0.000 0.225 180 D C -1.803 174.255 176.300 -0.402 0.000 1.121 180 D CA -2.510 51.275 54.000 -0.359 0.000 0.853 180 D CB 1.566 42.214 40.800 -0.253 0.000 1.043 180 D HN 0.268 nan 8.370 nan 0.000 0.500 181 P HA -0.049 nan 4.420 nan 0.000 0.226 181 P C 1.061 178.447 177.300 0.144 0.000 1.153 181 P CA 0.391 63.589 63.100 0.163 0.000 0.777 181 P CB 0.410 32.153 31.700 0.072 0.000 0.794 182 R N -0.126 120.466 120.500 0.153 0.000 2.200 182 R HA -0.030 4.292 4.340 -0.030 0.000 0.234 182 R C 2.434 178.758 176.300 0.039 0.000 1.127 182 R CA 1.308 57.480 56.100 0.120 0.000 0.989 182 R CB -1.075 29.274 30.300 0.083 0.000 0.869 182 R HN 0.238 nan 8.270 nan 0.000 0.459 183 G N 0.254 109.047 108.800 -0.011 0.000 2.679 183 G HA2 -0.109 3.832 3.960 -0.030 0.000 0.212 183 G HA3 -0.109 3.832 3.960 -0.030 0.000 0.212 183 G C 1.117 176.055 174.900 0.063 0.000 1.137 183 G CA 0.164 45.264 45.100 -0.000 0.000 0.787 183 G HN 0.188 nan 8.290 nan 0.000 0.534 184 L N 0.017 121.287 121.223 0.078 0.000 2.640 184 L HA 0.390 4.711 4.340 -0.030 0.000 0.230 184 L C 0.539 177.438 176.870 0.049 0.000 1.123 184 L CA -0.264 54.629 54.840 0.087 0.000 0.900 184 L CB 0.170 42.260 42.059 0.051 0.000 1.146 184 L HN 0.052 nan 8.230 nan 0.000 0.484 185 L N 1.577 122.822 121.223 0.037 0.000 2.395 185 L HA 0.319 4.641 4.340 -0.030 0.000 0.269 185 L C -1.751 175.124 176.870 0.008 0.000 1.133 185 L CA -1.724 53.123 54.840 0.013 0.000 0.812 185 L CB 0.591 42.646 42.059 -0.006 0.000 1.125 185 L HN -0.129 nan 8.230 nan 0.000 0.452 186 P HA 0.048 nan 4.420 nan 0.000 0.289 186 P C 0.143 177.431 177.300 -0.019 0.000 1.299 186 P CA -0.436 62.661 63.100 -0.006 0.000 0.766 186 P CB 0.844 32.537 31.700 -0.012 0.000 1.226 187 E N -0.250 119.937 120.200 -0.023 0.000 2.072 187 E HA -0.076 4.256 4.350 -0.030 0.000 0.191 187 E C 0.489 177.064 176.600 -0.043 0.000 0.985 187 E CA 0.618 57.000 56.400 -0.030 0.000 0.801 187 E CB -0.058 29.625 29.700 -0.028 0.000 0.750 187 E HN 0.351 nan 8.360 nan 0.000 0.452 188 S N -0.334 115.333 115.700 -0.056 0.000 2.541 188 S HA 0.285 4.737 4.470 -0.030 0.000 0.283 188 S C 0.370 174.930 174.600 -0.066 0.000 1.196 188 S CA -0.723 57.433 58.200 -0.073 0.000 1.062 188 S CB 1.081 64.213 63.200 -0.113 0.000 1.009 188 S HN 0.314 nan 8.310 nan 0.000 0.502 189 L N 2.891 124.087 121.223 -0.046 0.000 2.791 189 L HA 0.318 4.639 4.340 -0.030 0.000 0.239 189 L C -0.199 176.713 176.870 0.070 0.000 1.203 189 L CA -0.375 54.462 54.840 -0.005 0.000 1.002 189 L CB -0.235 41.819 42.059 -0.008 0.000 1.295 189 L HN 0.529 nan 8.230 nan 0.000 0.504 190 D N 1.444 121.817 120.400 -0.046 0.000 2.488 190 D HA 0.163 4.785 4.640 -0.030 0.000 0.238 190 D C -0.383 175.880 176.300 -0.061 0.000 1.138 190 D CA 0.844 54.780 54.000 -0.106 0.000 0.873 190 D CB 0.531 41.076 40.800 -0.425 0.000 1.183 190 D HN 0.168 nan 8.370 nan 0.000 0.458 191 Y N -1.132 119.129 120.300 -0.065 0.000 2.655 191 Y HA 0.628 5.160 4.550 -0.030 0.000 0.336 191 Y C -1.390 174.448 175.900 -0.104 0.000 1.154 191 Y CA -1.477 56.554 58.100 -0.116 0.000 1.055 191 Y CB 0.996 39.444 38.460 -0.019 0.000 1.295 191 Y HN 0.228 nan 8.280 nan 0.000 0.465 192 W N 0.941 122.485 121.300 0.406 0.000 2.570 192 W HA 0.623 5.264 4.660 -0.032 0.000 0.337 192 W C -0.653 176.118 176.519 0.420 0.000 1.067 192 W CA -0.725 56.799 57.345 0.297 0.000 1.229 192 W CB 2.269 31.872 29.460 0.238 0.000 1.355 192 W HN 0.718 nan 8.180 nan 0.000 0.555 193 T N 2.388 117.293 114.554 0.586 0.000 2.909 193 T HA 0.690 5.022 4.350 -0.030 0.000 0.299 193 T C -1.598 173.370 174.700 0.445 0.000 1.073 193 T CA -0.234 62.138 62.100 0.453 0.000 0.999 193 T CB 1.443 70.526 68.868 0.359 0.000 1.098 193 T HN 0.351 nan 8.240 nan 0.000 0.477 194 Y N 1.568 122.004 120.300 0.227 0.000 2.677 194 Y HA 0.760 5.292 4.550 -0.031 0.000 0.334 194 Y C -3.264 172.769 175.900 0.221 0.000 1.196 194 Y CA -2.450 55.761 58.100 0.185 0.000 1.059 194 Y CB 0.817 39.370 38.460 0.154 0.000 1.315 194 Y HN 0.394 nan 8.280 nan 0.000 0.455 195 P HA 0.527 nan 4.420 nan 0.000 0.293 195 P C -0.495 176.886 177.300 0.135 0.000 1.300 195 P CA 0.291 63.417 63.100 0.042 0.000 0.792 195 P CB 1.894 33.659 31.700 0.110 0.000 0.925 196 G N 1.608 110.484 108.800 0.126 0.000 2.933 196 G HA2 0.636 4.578 3.960 -0.030 0.000 0.203 196 G HA3 0.636 4.578 3.960 -0.030 0.000 0.203 196 G C -1.055 174.014 174.900 0.281 0.000 1.170 196 G CA -0.342 44.949 45.100 0.317 0.000 0.880 196 G HN 0.644 nan 8.290 nan 0.000 0.573 197 S N -1.285 114.665 115.700 0.418 0.000 2.651 197 S HA 0.699 5.151 4.470 -0.030 0.000 0.279 197 S C -0.501 174.322 174.600 0.372 0.000 1.148 197 S CA -0.732 57.633 58.200 0.275 0.000 0.837 197 S CB 1.164 64.471 63.200 0.178 0.000 1.138 197 S HN 0.662 nan 8.310 nan 0.000 0.478 198 L N 1.773 123.108 121.223 0.187 0.000 2.514 198 L HA 0.187 4.509 4.340 -0.030 0.000 0.280 198 L C 1.845 178.829 176.870 0.189 0.000 1.223 198 L CA 0.286 55.238 54.840 0.187 0.000 0.864 198 L CB 0.416 42.504 42.059 0.049 0.000 1.118 198 L HN 1.097 nan 8.230 nan 0.000 0.494 199 T N -3.276 111.436 114.554 0.263 0.000 3.086 199 T HA 0.069 4.401 4.350 -0.030 0.000 0.250 199 T C 0.572 175.369 174.700 0.161 0.000 1.074 199 T CA 0.162 62.401 62.100 0.231 0.000 0.988 199 T CB -0.195 68.826 68.868 0.254 0.000 0.988 199 T HN 0.722 nan 8.240 nan 0.000 0.530 200 T N -0.622 113.884 114.554 -0.081 0.000 2.908 200 T HA 0.642 4.974 4.350 -0.030 0.000 0.290 200 T C -3.310 170.779 174.700 -1.019 0.000 1.034 200 T CA -2.521 59.186 62.100 -0.656 0.000 1.010 200 T CB 1.566 70.155 68.868 -0.466 0.000 1.068 200 T HN -0.218 nan 8.240 nan 0.000 0.481 201 P HA 0.086 nan 4.420 nan 0.000 0.264 201 P C -1.671 174.971 177.300 -1.097 0.000 1.179 201 P CA -0.840 61.111 63.100 -1.915 0.000 0.763 201 P CB 0.035 29.888 31.700 -3.079 0.000 0.806 202 P HA 0.114 nan 4.420 nan 0.000 0.255 202 P C 0.069 177.088 177.300 -0.468 0.000 1.301 202 P CA 0.151 62.803 63.100 -0.747 0.000 0.817 202 P CB -0.055 31.503 31.700 -0.236 0.000 1.259 203 L N -2.759 118.208 121.223 -0.426 0.000 3.865 203 L HA -0.205 4.116 4.340 -0.030 0.000 0.408 203 L C 0.304 177.126 176.870 -0.080 0.000 1.209 203 L CA 0.066 54.780 54.840 -0.211 0.000 0.940 203 L CB -2.343 39.610 42.059 -0.176 0.000 1.971 203 L HN 0.080 nan 8.230 nan 0.000 0.899 204 L N 0.656 121.830 121.223 -0.082 0.000 2.456 204 L HA 0.055 4.377 4.340 -0.030 0.000 0.272 204 L C 1.260 178.124 176.870 -0.010 0.000 1.189 204 L CA 0.372 55.183 54.840 -0.048 0.000 0.846 204 L CB 0.246 42.260 42.059 -0.075 0.000 1.111 204 L HN 0.146 nan 8.230 nan 0.000 0.475 205 E N 2.323 122.522 120.200 -0.001 0.000 2.028 205 E HA 0.090 4.422 4.350 -0.030 0.000 0.275 205 E C 0.095 176.697 176.600 0.003 0.000 1.171 205 E CA -0.210 56.207 56.400 0.027 0.000 1.186 205 E CB 0.136 29.859 29.700 0.038 0.000 1.256 205 E HN 0.731 nan 8.360 nan 0.000 0.474 206 C N -1.321 117.971 119.300 -0.013 0.000 3.512 206 C HA 0.397 4.839 4.460 -0.030 0.000 0.276 206 C C 0.329 175.290 174.990 -0.048 0.000 1.592 206 C CA -0.610 58.382 59.018 -0.042 0.000 1.803 206 C CB -0.898 26.786 27.740 -0.093 0.000 2.996 206 C HN 0.131 nan 8.230 nan 0.000 0.590 207 V N 2.224 122.096 119.914 -0.069 0.000 2.459 207 V HA 0.461 4.562 4.120 -0.030 0.000 0.295 207 V C 0.162 176.107 176.094 -0.249 0.000 1.029 207 V CA 0.353 62.519 62.300 -0.224 0.000 0.874 207 V CB 1.731 33.295 31.823 -0.431 0.000 0.985 207 V HN 0.449 nan 8.190 nan 0.000 0.438 208 T N 4.656 119.035 114.554 -0.290 0.000 2.727 208 T HA 0.281 4.612 4.350 -0.030 0.000 0.298 208 T C -0.486 173.958 174.700 -0.427 0.000 0.942 208 T CA -0.009 61.922 62.100 -0.282 0.000 0.997 208 T CB 0.040 68.770 68.868 -0.230 0.000 0.917 208 T HN 0.568 nan 8.240 nan 0.000 0.487 209 W N 3.538 124.613 121.300 -0.375 0.000 2.316 209 W HA 0.559 5.199 4.660 -0.034 0.000 0.311 209 W C 0.009 176.395 176.519 -0.222 0.000 1.217 209 W CA -0.758 56.373 57.345 -0.357 0.000 1.199 209 W CB 0.562 29.642 29.460 -0.633 0.000 1.202 209 W HN 0.460 nan 8.180 nan 0.000 0.528 210 I N 4.618 125.213 120.570 0.042 0.000 2.448 210 I HA 0.196 4.347 4.170 -0.030 0.000 0.281 210 I C -0.850 175.323 176.117 0.094 0.000 1.027 210 I CA -0.808 60.477 61.300 -0.024 0.000 1.111 210 I CB 0.960 38.750 38.000 -0.350 0.000 1.236 210 I HN -0.071 nan 8.210 nan 0.000 0.452 211 V N 6.984 127.040 119.914 0.237 0.000 2.347 211 V HA 0.379 4.481 4.120 -0.030 0.000 0.280 211 V C 0.353 176.594 176.094 0.245 0.000 1.021 211 V CA -0.614 61.794 62.300 0.179 0.000 0.847 211 V CB 1.477 33.383 31.823 0.138 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.444 212 L N 4.194 125.464 121.223 0.078 0.000 2.426 212 L HA 0.273 4.595 4.340 -0.030 0.000 0.271 212 L C 1.640 178.554 176.870 0.073 0.000 1.169 212 L CA -0.044 54.824 54.840 0.047 0.000 0.836 212 L CB 0.550 42.603 42.059 -0.010 0.000 1.112 212 L HN 0.700 nan 8.230 nan 0.000 0.465 213 K N 2.105 122.402 120.400 -0.170 0.000 2.103 213 K HA -0.064 4.238 4.320 -0.030 0.000 0.204 213 K C 0.680 177.286 176.600 0.010 0.000 1.052 213 K CA 0.760 56.909 56.287 -0.229 0.000 0.945 213 K CB 0.245 32.275 32.500 -0.785 0.000 0.722 213 K HN 0.610 nan 8.250 nan 0.000 0.443 214 E N 2.614 122.779 120.200 -0.058 0.000 2.223 214 E HA 0.128 4.459 4.350 -0.030 0.000 0.282 214 E C -2.333 174.284 176.600 0.029 0.000 1.046 214 E CA -2.626 53.764 56.400 -0.018 0.000 0.857 214 E CB 0.887 30.553 29.700 -0.058 0.000 1.055 214 E HN 0.162 nan 8.360 nan 0.000 0.409 215 P HA 0.129 nan 4.420 nan 0.000 0.276 215 P C -0.239 177.088 177.300 0.046 0.000 1.252 215 P CA -0.275 62.845 63.100 0.033 0.000 0.802 215 P CB 0.781 32.489 31.700 0.013 0.000 1.035 216 I N -2.206 118.397 120.570 0.055 0.000 2.566 216 I HA 0.484 4.636 4.170 -0.030 0.000 0.303 216 I C -0.108 176.052 176.117 0.071 0.000 0.983 216 I CA -0.628 60.708 61.300 0.059 0.000 1.235 216 I CB 1.285 39.325 38.000 0.066 0.000 1.386 216 I HN 0.066 nan 8.210 nan 0.000 0.494 217 S N 3.762 119.498 115.700 0.059 0.000 2.480 217 S HA 0.637 5.089 4.470 -0.030 0.000 0.286 217 S C -0.190 174.434 174.600 0.040 0.000 1.180 217 S CA -0.684 57.548 58.200 0.053 0.000 1.075 217 S CB 1.576 64.802 63.200 0.044 0.000 0.996 217 S HN 0.639 nan 8.310 nan 0.000 0.487 218 V N 0.928 120.855 119.914 0.022 0.000 3.001 218 V HA 0.898 5.000 4.120 -0.030 0.000 0.314 218 V C 0.029 176.117 176.094 -0.010 0.000 1.099 218 V CA -1.084 61.213 62.300 -0.004 0.000 0.989 218 V CB 1.661 33.448 31.823 -0.060 0.000 1.040 218 V HN 0.835 nan 8.190 nan 0.000 0.434 219 S N 1.232 116.926 115.700 -0.010 0.000 2.632 219 S HA 0.343 4.795 4.470 -0.030 0.000 0.271 219 S C 1.366 175.954 174.600 -0.020 0.000 1.260 219 S CA 0.107 58.304 58.200 -0.006 0.000 1.010 219 S CB 1.212 64.415 63.200 0.005 0.000 0.965 219 S HN 1.812 nan 8.310 nan 0.000 0.534 220 S N 1.104 116.798 115.700 -0.010 0.000 2.370 220 S HA -0.216 4.235 4.470 -0.030 0.000 0.226 220 S C 1.364 175.957 174.600 -0.011 0.000 1.033 220 S CA 1.495 59.689 58.200 -0.011 0.000 1.011 220 S CB -0.919 62.281 63.200 -0.001 0.000 0.852 220 S HN 0.796 nan 8.310 nan 0.000 0.457 221 E N 1.702 121.900 120.200 -0.004 0.000 2.077 221 E HA -0.102 4.230 4.350 -0.030 0.000 0.193 221 E C 2.410 179.011 176.600 0.002 0.000 0.989 221 E CA 1.454 57.854 56.400 0.000 0.000 0.800 221 E CB -0.417 29.285 29.700 0.005 0.000 0.746 221 E HN 0.695 nan 8.360 nan 0.000 0.452 222 Q N -0.103 119.697 119.800 -0.000 0.000 2.050 222 Q HA -0.128 4.194 4.340 -0.030 0.000 0.202 222 Q C 2.311 178.312 176.000 0.003 0.000 0.980 222 Q CA 1.455 57.268 55.803 0.016 0.000 0.840 222 Q CB -0.259 28.480 28.738 0.002 0.000 0.898 222 Q HN 0.189 nan 8.270 nan 0.000 0.424 223 V N 0.873 120.725 119.914 -0.104 0.000 2.667 223 V HA -0.160 3.942 4.120 -0.030 0.000 0.252 223 V C 1.938 177.993 176.094 -0.064 0.000 1.065 223 V CA 1.012 63.189 62.300 -0.205 0.000 1.083 223 V CB -0.206 31.478 31.823 -0.232 0.000 0.692 223 V HN 0.333 nan 8.190 nan 0.000 0.468 224 L N -0.492 120.721 121.223 -0.015 0.000 2.131 224 L HA -0.201 4.121 4.340 -0.030 0.000 0.210 224 L C 2.534 179.411 176.870 0.012 0.000 1.092 224 L CA 1.710 56.557 54.840 0.010 0.000 0.759 224 L CB -0.590 41.475 42.059 0.010 0.000 0.903 224 L HN 0.292 nan 8.230 nan 0.000 0.435 225 K N -0.606 119.800 120.400 0.010 0.000 2.148 225 K HA -0.116 4.186 4.320 -0.030 0.000 0.204 225 K C 2.026 178.568 176.600 -0.096 0.000 1.050 225 K CA 1.123 57.388 56.287 -0.037 0.000 0.942 225 K CB -0.149 32.319 32.500 -0.053 0.000 0.724 225 K HN 0.071 nan 8.250 nan 0.000 0.446 226 F N 1.475 121.213 119.950 -0.354 0.000 2.171 226 F HA -0.112 4.402 4.527 -0.023 0.000 0.300 226 F C 1.973 177.598 175.800 -0.291 0.000 1.090 226 F CA 1.282 58.930 58.000 -0.586 0.000 1.293 226 F CB -0.183 38.065 39.000 -1.254 0.000 1.013 226 F HN -0.096 nan 8.300 nan 0.000 0.486 227 R N 0.023 120.560 120.500 0.062 0.000 2.323 227 R HA -0.016 4.306 4.340 -0.030 0.000 0.198 227 R C 1.525 177.896 176.300 0.118 0.000 0.988 227 R CA 0.382 56.610 56.100 0.212 0.000 1.041 227 R CB -0.180 30.234 30.300 0.190 0.000 0.926 227 R HN 0.274 nan 8.270 nan 0.000 0.476 228 K N 0.339 120.764 120.400 0.042 0.000 2.379 228 K HA 0.114 4.416 4.320 -0.030 0.000 0.194 228 K C 0.400 176.995 176.600 -0.010 0.000 1.031 228 K CA 0.074 56.365 56.287 0.006 0.000 1.037 228 K CB 0.265 32.748 32.500 -0.028 0.000 0.824 228 K HN 0.065 nan 8.250 nan 0.000 0.516 229 L N 1.382 122.606 121.223 0.002 0.000 2.479 229 L HA -0.012 4.310 4.340 -0.030 0.000 0.270 229 L C 0.113 176.966 176.870 -0.028 0.000 1.236 229 L CA 0.272 55.110 54.840 -0.004 0.000 0.823 229 L CB 0.191 42.295 42.059 0.075 0.000 1.098 229 L HN 0.129 nan 8.230 nan 0.000 0.500 230 N N -0.269 118.407 118.700 -0.041 0.000 2.269 230 N HA 0.293 5.015 4.740 -0.030 0.000 0.304 230 N C 0.100 175.591 175.510 -0.032 0.000 1.072 230 N CA -0.648 52.373 53.050 -0.048 0.000 0.802 230 N CB 1.592 40.082 38.487 0.005 0.000 1.348 230 N HN 0.406 nan 8.380 nan 0.000 0.484 231 F N 0.336 120.312 119.950 0.045 0.000 2.259 231 F HA -0.077 4.410 4.527 -0.068 0.000 0.298 231 F C 1.652 177.425 175.800 -0.044 0.000 1.088 231 F CA 0.157 58.154 58.000 -0.005 0.000 1.358 231 F CB 0.068 39.073 39.000 0.008 0.000 1.040 231 F HN 0.516 nan 8.300 nan 0.000 0.505 232 N N 1.294 120.102 118.700 0.180 0.000 2.424 232 N HA 0.123 4.845 4.740 -0.030 0.000 0.257 232 N C 0.282 175.815 175.510 0.038 0.000 1.250 232 N CA 0.160 53.261 53.050 0.084 0.000 0.946 232 N CB 0.670 39.203 38.487 0.075 0.000 1.175 232 N HN 0.040 nan 8.380 nan 0.000 0.477 233 G N -0.597 108.213 108.800 0.017 0.000 2.572 233 G HA2 0.065 4.006 3.960 -0.030 0.000 0.261 233 G HA3 0.065 4.006 3.960 -0.030 0.000 0.261 233 G C -0.268 174.635 174.900 0.004 0.000 1.197 233 G CA -0.539 44.563 45.100 0.003 0.000 0.870 233 G HN 0.768 nan 8.290 nan 0.000 0.548 234 E N -0.371 119.828 120.200 -0.003 0.000 2.529 234 E HA 0.250 4.582 4.350 -0.030 0.000 0.259 234 E C 1.445 178.045 176.600 -0.001 0.000 0.966 234 E CA 1.000 57.398 56.400 -0.004 0.000 0.937 234 E CB -0.077 29.617 29.700 -0.009 0.000 0.923 234 E HN 1.070 nan 8.360 nan 0.000 0.468 235 G N 3.522 112.323 108.800 0.001 0.000 2.205 235 G HA2 -0.314 3.628 3.960 -0.030 0.000 0.261 235 G HA3 -0.314 3.628 3.960 -0.030 0.000 0.261 235 G C 0.076 174.980 174.900 0.006 0.000 0.980 235 G CA 0.556 45.657 45.100 0.002 0.000 0.632 235 G HN 0.617 nan 8.290 nan 0.000 0.533 236 E N 0.909 121.115 120.200 0.010 0.000 2.312 236 E HA 0.440 4.772 4.350 -0.030 0.000 0.259 236 E C -2.271 174.341 176.600 0.021 0.000 1.122 236 E CA -1.892 54.516 56.400 0.014 0.000 0.922 236 E CB 0.521 30.231 29.700 0.016 0.000 1.109 236 E HN 0.113 nan 8.360 nan 0.000 0.442 237 P HA -0.064 nan 4.420 nan 0.000 0.264 237 P C -0.835 176.493 177.300 0.046 0.000 1.193 237 P CA 0.377 63.496 63.100 0.031 0.000 0.763 237 P CB 0.333 32.051 31.700 0.031 0.000 0.810 238 E N 3.026 123.252 120.200 0.045 0.000 2.351 238 E HA 0.013 4.344 4.350 -0.030 0.000 0.266 238 E C -0.627 176.021 176.600 0.079 0.000 1.031 238 E CA -0.021 56.411 56.400 0.054 0.000 0.911 238 E CB 0.284 30.008 29.700 0.039 0.000 0.986 238 E HN 0.380 nan 8.360 nan 0.000 0.446 239 E N 4.786 125.053 120.200 0.112 0.000 2.182 239 E HA 0.233 4.565 4.350 -0.030 0.000 0.258 239 E C -0.632 176.048 176.600 0.135 0.000 0.879 239 E CA -0.497 56.008 56.400 0.174 0.000 0.754 239 E CB 1.369 31.244 29.700 0.292 0.000 1.162 239 E HN 0.487 nan 8.360 nan 0.000 0.419 240 L N 2.875 124.146 121.223 0.080 0.000 2.485 240 L HA 0.114 4.436 4.340 -0.030 0.000 0.275 240 L C 0.628 177.346 176.870 -0.254 0.000 1.207 240 L CA 0.289 55.119 54.840 -0.016 0.000 0.855 240 L CB 0.254 42.339 42.059 0.044 0.000 1.114 240 L HN 0.542 nan 8.230 nan 0.000 0.485 241 M N 5.911 125.246 119.600 -0.442 0.000 2.557 241 M HA 0.334 4.796 4.480 -0.030 0.000 0.328 241 M C -0.785 175.317 176.300 -0.329 0.000 1.423 241 M CA -0.323 54.381 55.300 -0.993 0.000 1.418 241 M CB -0.110 32.184 32.600 -0.511 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.850 120.577 119.914 -0.312 0.000 3.114 242 V HA 0.567 4.668 4.120 -0.030 0.000 0.308 242 V C -0.430 175.668 176.094 0.007 0.000 1.168 242 V CA -0.903 61.373 62.300 -0.040 0.000 1.015 242 V CB 1.986 33.906 31.823 0.161 0.000 1.050 242 V HN 0.735 nan 8.190 nan 0.000 0.433 243 D N 2.145 122.567 120.400 0.038 0.000 2.723 243 D HA -0.156 4.466 4.640 -0.030 0.000 0.236 243 D C 0.278 176.398 176.300 -0.299 0.000 1.138 243 D CA 1.385 55.445 54.000 0.101 0.000 0.676 243 D CB -0.922 39.949 40.800 0.118 0.000 1.069 243 D HN 1.083 nan 8.370 nan 0.000 0.430 244 N N 0.426 118.861 118.700 -0.442 0.000 2.843 244 N HA 0.051 4.772 4.740 -0.030 0.000 0.284 244 N C -0.137 175.024 175.510 -0.583 0.000 1.274 244 N CA -0.511 51.862 53.050 -1.128 0.000 1.045 244 N CB -0.489 37.563 38.487 -0.725 0.000 1.370 244 N HN 0.437 nan 8.380 nan 0.000 0.525 245 W N -0.566 120.542 121.300 -0.320 0.000 2.819 245 W HA 0.524 5.165 4.660 -0.032 0.000 0.337 245 W C -0.540 176.089 176.519 0.184 0.000 1.077 245 W CA -1.094 56.267 57.345 0.027 0.000 1.226 245 W CB 0.705 30.180 29.460 0.025 0.000 1.419 245 W HN -0.125 nan 8.180 nan 0.000 0.502 246 R N 4.086 124.802 120.500 0.362 0.000 2.357 246 R HA 0.398 4.720 4.340 -0.030 0.000 0.296 246 R C -2.117 174.318 176.300 0.225 0.000 1.052 246 R CA -1.368 54.825 56.100 0.156 0.000 0.988 246 R CB 1.218 31.634 30.300 0.193 0.000 1.025 246 R HN 0.159 nan 8.270 nan 0.000 0.469 247 P HA 0.101 nan 4.420 nan 0.000 0.276 247 P C -1.037 176.303 177.300 0.067 0.000 1.261 247 P CA -0.400 62.833 63.100 0.222 0.000 0.800 247 P CB 0.606 32.378 31.700 0.119 0.000 1.066 248 A N 1.823 124.669 122.820 0.044 0.000 2.531 248 A HA 0.128 4.430 4.320 -0.030 0.000 0.236 248 A C 0.348 177.906 177.584 -0.044 0.000 1.062 248 A CA 0.365 52.378 52.037 -0.040 0.000 0.760 248 A CB -0.485 18.486 19.000 -0.047 0.000 0.995 248 A HN 0.434 nan 8.150 nan 0.000 0.501 249 Q N 0.885 120.648 119.800 -0.062 0.000 2.351 249 Q HA 0.503 4.825 4.340 -0.030 0.000 0.273 249 Q C -2.589 173.382 176.000 -0.048 0.000 1.077 249 Q CA -2.137 53.640 55.803 -0.044 0.000 0.843 249 Q CB 0.759 29.486 28.738 -0.019 0.000 1.367 249 Q HN 0.521 nan 8.270 nan 0.000 0.449 250 P HA -0.008 nan 4.420 nan 0.000 0.264 250 P C 0.613 177.894 177.300 -0.031 0.000 1.193 250 P CA -0.172 62.908 63.100 -0.035 0.000 0.763 250 P CB 0.524 32.209 31.700 -0.025 0.000 0.810 251 L N 3.343 124.536 121.223 -0.049 0.000 2.141 251 L HA -0.152 4.170 4.340 -0.030 0.000 0.209 251 L C 1.165 178.029 176.870 -0.009 0.000 1.094 251 L CA 1.694 56.504 54.840 -0.051 0.000 0.763 251 L CB -0.699 41.312 42.059 -0.081 0.000 0.908 251 L HN 0.396 nan 8.230 nan 0.000 0.437 252 K N -0.461 119.935 120.400 -0.007 0.000 1.844 252 K HA -0.335 3.967 4.320 -0.030 0.000 0.160 252 K C 1.121 177.728 176.600 0.011 0.000 1.448 252 K CA 1.745 58.036 56.287 0.006 0.000 0.446 252 K CB -1.934 30.578 32.500 0.020 0.000 0.635 252 K HN 0.491 nan 8.250 nan 0.000 0.848 253 N N 2.633 121.347 118.700 0.024 0.000 2.521 253 N HA -0.050 4.672 4.740 -0.030 0.000 0.188 253 N C 0.307 175.837 175.510 0.034 0.000 1.146 253 N CA 0.799 53.864 53.050 0.025 0.000 0.893 253 N CB 0.064 38.568 38.487 0.028 0.000 0.975 253 N HN 0.281 nan 8.380 nan 0.000 0.451 254 R N 0.158 120.684 120.500 0.043 0.000 2.531 254 R HA 0.240 4.561 4.340 -0.030 0.000 0.273 254 R C -0.187 176.143 176.300 0.050 0.000 1.070 254 R CA -0.263 55.878 56.100 0.070 0.000 1.112 254 R CB 0.605 30.974 30.300 0.116 0.000 1.049 254 R HN 0.403 nan 8.270 nan 0.000 0.508 255 Q N 1.846 121.691 119.800 0.074 0.000 2.309 255 Q HA 0.474 4.795 4.340 -0.030 0.000 0.264 255 Q C -0.621 175.439 176.000 0.101 0.000 1.008 255 Q CA -0.584 55.254 55.803 0.060 0.000 0.853 255 Q CB 2.172 30.941 28.738 0.052 0.000 1.314 255 Q HN 0.419 nan 8.270 nan 0.000 0.448 256 I N 2.192 122.803 120.570 0.068 0.000 2.359 256 I HA 0.363 4.515 4.170 -0.030 0.000 0.294 256 I C -0.291 175.905 176.117 0.131 0.000 0.987 256 I CA -1.032 60.340 61.300 0.120 0.000 1.225 256 I CB 1.051 39.055 38.000 0.006 0.000 1.366 256 I HN 0.324 nan 8.210 nan 0.000 0.466 257 K N 4.712 125.222 120.400 0.184 0.000 2.203 257 K HA 0.750 5.052 4.320 -0.030 0.000 0.251 257 K C -0.668 176.013 176.600 0.135 0.000 0.944 257 K CA -0.650 55.703 56.287 0.111 0.000 0.829 257 K CB 2.230 34.768 32.500 0.063 0.000 1.125 257 K HN 0.665 nan 8.250 nan 0.000 0.430 258 A N 0.709 123.509 122.820 -0.034 0.000 2.324 258 A HA 0.370 4.672 4.320 -0.030 0.000 0.330 258 A C 0.889 178.216 177.584 -0.429 0.000 1.165 258 A CA -0.319 51.522 52.037 -0.327 0.000 0.813 258 A CB 0.667 19.273 19.000 -0.657 0.000 1.197 258 A HN 0.729 nan 8.150 nan 0.000 0.484 259 S N 0.839 116.170 115.700 -0.616 0.000 2.527 259 S HA 0.212 4.664 4.470 -0.030 0.000 0.222 259 S C 0.178 174.759 174.600 -0.033 0.000 0.985 259 S CA 0.318 58.228 58.200 -0.482 0.000 0.921 259 S CB -0.689 61.836 63.200 -1.126 0.000 0.772 259 S HN 1.006 nan 8.310 nan 0.000 0.529 260 F N -0.072 119.833 119.950 -0.074 0.000 2.546 260 F HA 0.795 5.304 4.527 -0.031 0.000 0.320 260 F C -0.103 175.541 175.800 -0.259 0.000 1.076 260 F CA -1.633 56.262 58.000 -0.175 0.000 0.928 260 F CB 1.153 40.014 39.000 -0.232 0.000 1.189 260 F HN -0.314 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.146 120.400 -0.423 0.000 2.780 261 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 261 K CA 0.000 55.887 56.287 -0.667 0.000 0.838 261 K CB 0.000 32.114 32.500 -0.643 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543