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 3hlj_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.353 175.328 0.042 0.000 0.993 4 H CA 0.000 56.056 56.048 0.014 0.000 1.023 4 H CB 0.000 29.800 29.762 0.063 0.000 1.292 5 W N 2.785 124.139 121.300 0.090 0.000 2.137 5 W HA 0.499 5.156 4.660 -0.005 0.000 0.344 5 W C -0.205 176.293 176.519 -0.035 0.000 1.286 5 W CA 0.660 58.013 57.345 0.013 0.000 1.240 5 W CB 0.334 29.650 29.460 -0.241 0.000 1.141 5 W HN 0.361 nan 8.180 nan 0.000 0.579 6 G N 1.755 110.699 108.800 0.240 0.000 2.635 6 G HA2 0.371 4.305 3.960 -0.043 0.000 0.194 6 G HA3 0.371 4.305 3.960 -0.043 0.000 0.194 6 G C -2.140 172.712 174.900 -0.081 0.000 1.198 6 G CA -0.828 44.215 45.100 -0.095 0.000 0.972 6 G HN 0.453 nan 8.290 nan 0.000 0.520 7 Y N 1.118 121.394 120.300 -0.040 0.000 2.577 7 Y HA 0.583 5.100 4.550 -0.056 0.000 0.307 7 Y C 0.935 176.744 175.900 -0.152 0.000 0.940 7 Y CA -0.187 57.875 58.100 -0.064 0.000 1.132 7 Y CB 1.167 39.590 38.460 -0.062 0.000 1.184 7 Y HN 0.709 nan 8.280 nan 0.000 0.611 8 G N -0.218 108.564 108.800 -0.029 0.000 2.932 8 G HA2 0.294 4.228 3.960 -0.043 0.000 0.283 8 G HA3 0.294 4.228 3.960 -0.043 0.000 0.283 8 G C 0.418 175.284 174.900 -0.057 0.000 1.336 8 G CA -0.643 44.432 45.100 -0.043 0.000 1.056 8 G HN 0.067 nan 8.290 nan 0.000 0.522 9 K N -0.815 119.520 120.400 -0.108 0.000 2.147 9 K HA -0.066 4.229 4.320 -0.043 0.000 0.205 9 K C 1.576 177.992 176.600 -0.306 0.000 1.049 9 K CA 1.638 57.782 56.287 -0.238 0.000 0.936 9 K CB -0.166 32.106 32.500 -0.380 0.000 0.722 9 K HN 0.561 nan 8.250 nan 0.000 0.446 10 H N -1.498 117.521 119.070 -0.086 0.000 2.705 10 H HA 0.182 4.710 4.556 -0.045 0.000 0.269 10 H C 0.280 175.206 175.328 -0.670 0.000 0.998 10 H CA 0.716 56.550 56.048 -0.356 0.000 1.193 10 H CB 0.480 30.118 29.762 -0.206 0.000 1.485 10 H HN 0.355 nan 8.280 nan 0.000 0.521 11 N N 0.170 118.745 118.700 -0.208 0.000 2.184 11 N HA 0.062 4.777 4.740 -0.043 0.000 0.234 11 N C 0.845 176.475 175.510 0.200 0.000 1.282 11 N CA 0.028 53.046 53.050 -0.054 0.000 0.877 11 N CB 0.044 38.464 38.487 -0.113 0.000 1.184 11 N HN 0.033 nan 8.380 nan 0.000 0.510 12 G N 1.335 110.216 108.800 0.134 0.000 2.611 12 G HA2 0.294 4.228 3.960 -0.043 0.000 0.273 12 G HA3 0.294 4.228 3.960 -0.043 0.000 0.273 12 G C -1.480 173.038 174.900 -0.637 0.000 1.305 12 G CA -1.046 43.995 45.100 -0.099 0.000 1.010 12 G HN -0.063 nan 8.290 nan 0.000 0.509 13 P HA -0.158 nan 4.420 nan 0.000 0.217 13 P C 1.786 178.550 177.300 -0.894 0.000 1.151 13 P CA 1.643 63.608 63.100 -1.891 0.000 0.849 13 P CB 0.120 31.096 31.700 -1.206 0.000 0.787 14 E N -1.227 118.658 120.200 -0.525 0.000 2.409 14 E HA -0.214 4.110 4.350 -0.043 0.000 0.198 14 E C 1.236 177.681 176.600 -0.258 0.000 1.024 14 E CA 1.306 57.498 56.400 -0.347 0.000 0.861 14 E CB -1.056 28.425 29.700 -0.364 0.000 0.788 14 E HN 0.467 nan 8.360 nan 0.000 0.521 15 H N -1.368 117.664 119.070 -0.064 0.000 2.595 15 H HA 0.050 4.580 4.556 -0.042 0.000 0.265 15 H C 1.164 176.608 175.328 0.193 0.000 0.953 15 H CA 0.251 56.348 56.048 0.082 0.000 1.197 15 H CB -0.036 29.790 29.762 0.106 0.000 1.438 15 H HN 0.210 nan 8.280 nan 0.000 0.531 16 W N 1.949 123.350 121.300 0.169 0.000 2.350 16 W HA -0.152 4.483 4.660 -0.042 0.000 0.289 16 W C 2.401 179.013 176.519 0.156 0.000 1.215 16 W CA 1.385 58.824 57.345 0.156 0.000 1.236 16 W CB -1.257 28.222 29.460 0.032 0.000 1.130 16 W HN 0.575 nan 8.180 nan 0.000 0.541 17 H N -0.684 118.566 119.070 0.299 0.000 2.489 17 H HA -0.034 4.496 4.556 -0.042 0.000 0.293 17 H C 1.783 177.188 175.328 0.129 0.000 1.066 17 H CA 1.834 57.994 56.048 0.187 0.000 1.305 17 H CB -0.591 29.231 29.762 0.100 0.000 1.386 17 H HN 0.036 nan 8.280 nan 0.000 0.551 18 K N 0.138 120.245 120.400 -0.489 0.000 2.097 18 K HA -0.090 4.204 4.320 -0.043 0.000 0.205 18 K C 1.153 177.647 176.600 -0.177 0.000 1.050 18 K CA 1.420 57.505 56.287 -0.337 0.000 0.938 18 K CB 0.192 32.527 32.500 -0.274 0.000 0.718 18 K HN 0.473 nan 8.250 nan 0.000 0.442 19 D N -0.738 119.564 120.400 -0.163 0.000 2.355 19 D HA 0.032 4.646 4.640 -0.043 0.000 0.206 19 D C -0.289 175.511 176.300 -0.833 0.000 1.010 19 D CA 0.696 54.407 54.000 -0.480 0.000 0.875 19 D CB 0.493 40.960 40.800 -0.554 0.000 0.966 19 D HN 0.051 nan 8.370 nan 0.000 0.512 20 F N 0.073 120.015 119.950 -0.012 0.000 2.686 20 F HA 0.297 4.798 4.527 -0.044 0.000 0.365 20 F C -1.970 173.855 175.800 0.041 0.000 1.196 20 F CA -1.905 56.083 58.000 -0.019 0.000 1.198 20 F CB 1.885 40.830 39.000 -0.092 0.000 1.454 20 F HN -0.261 nan 8.300 nan 0.000 0.539 21 P HA -0.186 nan 4.420 nan 0.000 0.220 21 P C 1.990 179.371 177.300 0.134 0.000 1.144 21 P CA 1.272 64.452 63.100 0.133 0.000 0.800 21 P CB 0.377 32.120 31.700 0.071 0.000 0.772 22 I N -1.076 119.573 120.570 0.131 0.000 2.850 22 I HA -0.216 3.928 4.170 -0.043 0.000 0.266 22 I C 1.795 177.981 176.117 0.114 0.000 1.257 22 I CA 0.555 61.917 61.300 0.105 0.000 1.465 22 I CB -0.180 37.873 38.000 0.088 0.000 1.091 22 I HN -0.079 nan 8.210 nan 0.000 0.467 23 A N 0.535 123.452 122.820 0.161 0.000 2.032 23 A HA -0.226 4.069 4.320 -0.043 0.000 0.221 23 A C 1.975 179.623 177.584 0.106 0.000 1.165 23 A CA 1.503 53.641 52.037 0.167 0.000 0.645 23 A CB -0.335 18.826 19.000 0.268 0.000 0.807 23 A HN 0.463 nan 8.150 nan 0.000 0.453 24 K N -0.116 120.335 120.400 0.085 0.000 2.493 24 K HA 0.241 4.536 4.320 -0.043 0.000 0.207 24 K C 0.923 177.545 176.600 0.036 0.000 1.033 24 K CA 0.072 56.379 56.287 0.033 0.000 1.161 24 K CB 0.488 32.987 32.500 -0.001 0.000 0.873 24 K HN 0.399 nan 8.250 nan 0.000 0.491 25 G N 0.878 109.711 108.800 0.054 0.000 2.611 25 G HA2 -0.041 3.893 3.960 -0.043 0.000 0.273 25 G HA3 -0.041 3.893 3.960 -0.043 0.000 0.273 25 G C 0.529 175.458 174.900 0.048 0.000 1.305 25 G CA -0.345 44.786 45.100 0.052 0.000 1.010 25 G HN 0.095 nan 8.290 nan 0.000 0.509 26 E N -0.618 119.612 120.200 0.051 0.000 2.442 26 E HA -0.012 4.313 4.350 -0.043 0.000 0.195 26 E C 1.315 177.958 176.600 0.073 0.000 1.030 26 E CA 0.344 56.775 56.400 0.052 0.000 0.869 26 E CB 0.279 30.006 29.700 0.046 0.000 0.857 26 E HN 0.653 nan 8.360 nan 0.000 0.505 27 R N 0.360 120.915 120.500 0.092 0.000 2.647 27 R HA 0.259 4.573 4.340 -0.043 0.000 0.295 27 R C -0.157 176.243 176.300 0.167 0.000 1.267 27 R CA -0.404 55.779 56.100 0.139 0.000 1.386 27 R CB 0.310 30.697 30.300 0.145 0.000 1.309 27 R HN -0.236 nan 8.270 nan 0.000 0.692 28 Q N 0.846 120.727 119.800 0.135 0.000 2.260 28 Q HA 0.410 4.724 4.340 -0.043 0.000 0.242 28 Q C -0.447 175.641 176.000 0.148 0.000 0.932 28 Q CA -0.179 55.703 55.803 0.132 0.000 0.891 28 Q CB 2.103 30.892 28.738 0.085 0.000 1.222 28 Q HN 0.349 nan 8.270 nan 0.000 0.453 29 S N 1.898 117.677 115.700 0.132 0.000 2.599 29 S HA 0.652 5.096 4.470 -0.043 0.000 0.294 29 S C -2.347 172.209 174.600 -0.072 0.000 1.094 29 S CA -1.120 57.091 58.200 0.019 0.000 0.931 29 S CB 2.086 65.293 63.200 0.012 0.000 1.093 29 S HN 0.441 nan 8.310 nan 0.000 0.488 30 P HA 0.507 nan 4.420 nan 0.000 0.293 30 P C -0.957 176.142 177.300 -0.336 0.000 1.304 30 P CA -0.450 62.279 63.100 -0.619 0.000 0.767 30 P CB 0.536 31.713 31.700 -0.871 0.000 1.247 31 V N -4.430 115.273 119.914 -0.351 0.000 3.130 31 V HA 0.544 4.638 4.120 -0.043 0.000 0.310 31 V C -0.724 175.284 176.094 -0.144 0.000 1.158 31 V CA -1.119 61.041 62.300 -0.235 0.000 1.029 31 V CB 1.431 33.022 31.823 -0.387 0.000 1.057 31 V HN 0.400 nan 8.190 nan 0.000 0.436 32 D N 1.083 121.403 120.400 -0.134 0.000 2.351 32 D HA 0.392 5.006 4.640 -0.043 0.000 0.251 32 D C -0.295 175.900 176.300 -0.176 0.000 1.137 32 D CA 0.014 53.944 54.000 -0.116 0.000 0.879 32 D CB 0.742 41.482 40.800 -0.100 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.550 123.993 120.570 -0.210 0.000 2.291 33 I HA 0.112 4.257 4.170 -0.043 0.000 0.290 33 I C 0.135 176.046 176.117 -0.345 0.000 1.050 33 I CA -0.550 60.526 61.300 -0.374 0.000 1.245 33 I CB 0.878 38.483 38.000 -0.659 0.000 1.405 33 I HN 0.345 nan 8.210 nan 0.000 0.478 34 D N 5.562 125.815 120.400 -0.245 0.000 2.374 34 D HA 0.015 4.630 4.640 -0.043 0.000 0.240 34 D C 1.449 177.646 176.300 -0.173 0.000 1.229 34 D CA -0.135 53.776 54.000 -0.149 0.000 0.895 34 D CB 1.242 42.000 40.800 -0.069 0.000 1.046 34 D HN 0.660 nan 8.370 nan 0.000 0.498 35 T N 1.203 115.626 114.554 -0.218 0.000 2.929 35 T HA -0.171 4.153 4.350 -0.043 0.000 0.271 35 T C 1.355 175.945 174.700 -0.182 0.000 1.085 35 T CA 1.196 63.184 62.100 -0.187 0.000 1.125 35 T CB -0.333 68.441 68.868 -0.156 0.000 0.874 35 T HN 0.489 nan 8.240 nan 0.000 0.494 36 H N 1.265 120.347 119.070 0.021 0.000 2.465 36 H HA 0.141 4.672 4.556 -0.043 0.000 0.289 36 H C 2.585 177.920 175.328 0.012 0.000 1.022 36 H CA 1.490 57.552 56.048 0.022 0.000 1.340 36 H CB 0.093 29.862 29.762 0.011 0.000 1.437 36 H HN 0.588 nan 8.280 nan 0.000 0.539 37 T N -1.740 112.871 114.554 0.094 0.000 3.107 37 T HA 0.370 4.694 4.350 -0.043 0.000 0.249 37 T C 1.092 175.810 174.700 0.030 0.000 1.096 37 T CA 0.030 62.160 62.100 0.051 0.000 1.012 37 T CB -0.123 68.761 68.868 0.028 0.000 0.977 37 T HN 0.314 nan 8.240 nan 0.000 0.527 38 A N 1.684 124.518 122.820 0.023 0.000 2.520 38 A HA 0.470 4.764 4.320 -0.043 0.000 0.245 38 A C 0.343 177.966 177.584 0.065 0.000 1.072 38 A CA -0.400 51.670 52.037 0.054 0.000 0.761 38 A CB 0.034 19.102 19.000 0.114 0.000 1.004 38 A HN 0.423 nan 8.150 nan 0.000 0.499 39 K N 2.594 123.034 120.400 0.067 0.000 2.262 39 K HA 0.273 4.567 4.320 -0.043 0.000 0.282 39 K C -0.705 175.926 176.600 0.052 0.000 1.066 39 K CA -0.307 56.013 56.287 0.055 0.000 0.901 39 K CB 0.075 32.597 32.500 0.037 0.000 1.089 39 K HN 0.563 nan 8.250 nan 0.000 0.476 40 Y N 3.588 123.841 120.300 -0.080 0.000 2.632 40 Y HA 0.135 4.659 4.550 -0.043 0.000 0.329 40 Y C -0.574 175.282 175.900 -0.073 0.000 1.174 40 Y CA 0.069 58.095 58.100 -0.124 0.000 1.469 40 Y CB 0.505 38.884 38.460 -0.134 0.000 1.242 40 Y HN 0.666 nan 8.280 nan 0.000 0.540 41 D N 9.153 129.184 120.400 -0.614 0.000 2.461 41 D HA 0.279 4.893 4.640 -0.043 0.000 0.240 41 D C -2.090 173.726 176.300 -0.805 0.000 1.094 41 D CA -2.461 51.199 54.000 -0.567 0.000 0.868 41 D CB 1.671 42.330 40.800 -0.236 0.000 1.062 41 D HN 0.369 nan 8.370 nan 0.000 0.530 42 P HA -0.094 nan 4.420 nan 0.000 0.230 42 P C 0.973 178.140 177.300 -0.221 0.000 1.158 42 P CA 0.543 63.319 63.100 -0.540 0.000 0.769 42 P CB 0.225 31.756 31.700 -0.280 0.000 0.807 43 S N -1.298 114.287 115.700 -0.193 0.000 2.558 43 S HA 0.060 4.504 4.470 -0.043 0.000 0.217 43 S C 0.879 175.444 174.600 -0.057 0.000 0.975 43 S CA -0.314 57.831 58.200 -0.093 0.000 0.912 43 S CB -1.043 62.114 63.200 -0.071 0.000 0.776 43 S HN 0.024 nan 8.310 nan 0.000 0.526 44 L N 2.552 123.731 121.223 -0.074 0.000 2.455 44 L HA 0.226 4.540 4.340 -0.043 0.000 0.272 44 L C 0.407 177.305 176.870 0.047 0.000 1.174 44 L CA -0.121 54.726 54.840 0.011 0.000 0.869 44 L CB 0.523 42.589 42.059 0.011 0.000 1.130 44 L HN 0.194 nan 8.230 nan 0.000 0.474 45 K N 4.088 124.540 120.400 0.086 0.000 2.126 45 K HA 0.355 4.649 4.320 -0.043 0.000 0.257 45 K C -2.283 174.398 176.600 0.135 0.000 1.007 45 K CA -1.725 54.606 56.287 0.073 0.000 0.928 45 K CB 0.159 32.681 32.500 0.036 0.000 1.013 45 K HN 0.277 nan 8.250 nan 0.000 0.473 46 P HA -0.042 nan 4.420 nan 0.000 0.269 46 P C -0.821 176.519 177.300 0.067 0.000 1.215 46 P CA -0.386 62.779 63.100 0.109 0.000 0.780 46 P CB 0.370 32.094 31.700 0.040 0.000 0.898 47 L N 2.296 123.551 121.223 0.054 0.000 2.367 47 L HA 0.263 4.577 4.340 -0.043 0.000 0.275 47 L C 0.260 177.051 176.870 -0.131 0.000 1.129 47 L CA 0.443 55.210 54.840 -0.123 0.000 0.839 47 L CB 0.335 42.257 42.059 -0.230 0.000 1.133 47 L HN 0.228 nan 8.230 nan 0.000 0.453 48 S N 4.668 120.272 115.700 -0.161 0.000 2.423 48 S HA 0.532 4.977 4.470 -0.043 0.000 0.317 48 S C -0.768 173.695 174.600 -0.228 0.000 1.065 48 S CA -0.710 57.397 58.200 -0.156 0.000 1.111 48 S CB 0.268 63.400 63.200 -0.113 0.000 0.968 48 S HN 0.426 nan 8.310 nan 0.000 0.474 49 V N 5.539 125.287 119.914 -0.277 0.000 2.328 49 V HA 0.411 4.506 4.120 -0.043 0.000 0.278 49 V C -0.078 175.792 176.094 -0.374 0.000 1.021 49 V CA -0.558 61.469 62.300 -0.456 0.000 0.838 49 V CB 1.256 32.720 31.823 -0.598 0.000 0.999 49 V HN 0.871 nan 8.190 nan 0.000 0.447 50 S N 5.115 120.658 115.700 -0.261 0.000 2.426 50 S HA 0.443 4.887 4.470 -0.043 0.000 0.236 50 S C -0.179 174.497 174.600 0.127 0.000 1.368 50 S CA -0.382 57.772 58.200 -0.077 0.000 1.154 50 S CB 0.141 63.322 63.200 -0.032 0.000 1.037 50 S HN 0.656 nan 8.310 nan 0.000 0.481 51 Y N 1.661 121.944 120.300 -0.028 0.000 2.467 51 Y HA 0.101 4.626 4.550 -0.040 0.000 0.250 51 Y C 1.722 177.620 175.900 -0.002 0.000 1.155 51 Y CA -1.430 56.657 58.100 -0.021 0.000 1.249 51 Y CB -0.309 38.133 38.460 -0.029 0.000 1.146 51 Y HN 0.524 nan 8.280 nan 0.000 0.524 52 D N -0.260 120.222 120.400 0.136 0.000 2.149 52 D HA -0.211 4.403 4.640 -0.043 0.000 0.194 52 D C 0.924 177.268 176.300 0.073 0.000 1.001 52 D CA 1.232 55.280 54.000 0.079 0.000 0.849 52 D CB -0.129 40.697 40.800 0.042 0.000 0.939 52 D HN 0.252 nan 8.370 nan 0.000 0.449 53 Q N 0.368 120.215 119.800 0.078 0.000 2.222 53 Q HA 0.380 4.694 4.340 -0.043 0.000 0.206 53 Q C 0.119 176.175 176.000 0.093 0.000 0.877 53 Q CA -0.221 55.624 55.803 0.070 0.000 0.958 53 Q CB 0.527 29.298 28.738 0.055 0.000 1.075 53 Q HN 0.330 nan 8.270 nan 0.000 0.483 54 A N 1.065 123.953 122.820 0.113 0.000 2.565 54 A HA 0.184 4.479 4.320 -0.043 0.000 0.237 54 A C 0.108 177.830 177.584 0.231 0.000 1.053 54 A CA 0.551 52.689 52.037 0.170 0.000 0.755 54 A CB 0.201 19.284 19.000 0.138 0.000 0.980 54 A HN 0.101 nan 8.150 nan 0.000 0.506 55 T N 2.766 117.498 114.554 0.297 0.000 2.977 55 T HA 0.420 4.744 4.350 -0.043 0.000 0.346 55 T C 0.331 175.082 174.700 0.085 0.000 1.140 55 T CA 0.026 62.231 62.100 0.175 0.000 1.040 55 T CB 0.283 69.216 68.868 0.108 0.000 1.046 55 T HN 0.947 nan 8.240 nan 0.000 0.494 56 S N 3.240 118.842 115.700 -0.162 0.000 2.576 56 S HA 0.454 4.898 4.470 -0.043 0.000 0.276 56 S C 0.863 175.294 174.600 -0.282 0.000 1.339 56 S CA -0.717 57.094 58.200 -0.649 0.000 1.039 56 S CB 0.820 63.681 63.200 -0.565 0.000 0.902 56 S HN 0.589 nan 8.310 nan 0.000 0.516 57 L N 0.635 121.701 121.223 -0.262 0.000 2.663 57 L HA 0.495 4.809 4.340 -0.043 0.000 0.218 57 L C 1.198 178.039 176.870 -0.048 0.000 1.043 57 L CA 0.027 54.801 54.840 -0.110 0.000 0.876 57 L CB 0.243 42.257 42.059 -0.075 0.000 1.263 57 L HN 0.693 nan 8.230 nan 0.000 0.486 58 R N -0.314 120.156 120.500 -0.051 0.000 2.690 58 R HA 0.524 4.838 4.340 -0.043 0.000 0.269 58 R C -2.030 174.232 176.300 -0.063 0.000 1.037 58 R CA -0.548 55.546 56.100 -0.010 0.000 0.877 58 R CB 2.802 33.079 30.300 -0.038 0.000 1.255 58 R HN -0.053 nan 8.270 nan 0.000 0.467 59 I N 3.263 123.769 120.570 -0.106 0.000 2.509 59 I HA 0.509 4.653 4.170 -0.043 0.000 0.293 59 I C -1.753 174.279 176.117 -0.142 0.000 1.020 59 I CA -1.080 60.078 61.300 -0.236 0.000 1.088 59 I CB 1.804 39.459 38.000 -0.575 0.000 1.267 59 I HN 0.524 nan 8.210 nan 0.000 0.430 60 L N 7.810 128.983 121.223 -0.084 0.000 2.436 60 L HA 0.501 4.816 4.340 -0.043 0.000 0.268 60 L C -1.242 175.642 176.870 0.023 0.000 0.974 60 L CA -0.321 54.496 54.840 -0.037 0.000 0.826 60 L CB 1.716 43.755 42.059 -0.033 0.000 1.291 60 L HN 0.574 nan 8.230 nan 0.000 0.406 61 N N 2.992 121.701 118.700 0.014 0.000 2.415 61 N HA 0.129 4.844 4.740 -0.043 0.000 0.246 61 N C 0.014 175.534 175.510 0.017 0.000 1.078 61 N CA -0.092 52.986 53.050 0.048 0.000 0.942 61 N CB 0.620 39.119 38.487 0.021 0.000 1.140 61 N HN 0.768 nan 8.380 nan 0.000 0.501 62 N N 3.100 121.817 118.700 0.028 0.000 2.270 62 N HA 0.118 4.832 4.740 -0.043 0.000 0.198 62 N C 1.039 176.476 175.510 -0.123 0.000 1.117 62 N CA 0.391 53.438 53.050 -0.007 0.000 0.845 62 N CB -0.071 38.446 38.487 0.051 0.000 0.980 62 N HN 0.613 nan 8.380 nan 0.000 0.486 63 G N -0.280 108.452 108.800 -0.113 0.000 2.179 63 G HA2 -0.313 3.622 3.960 -0.043 0.000 0.260 63 G HA3 -0.313 3.622 3.960 -0.043 0.000 0.260 63 G C 0.629 175.357 174.900 -0.287 0.000 0.977 63 G CA 0.685 45.652 45.100 -0.222 0.000 0.641 63 G HN 0.563 nan 8.290 nan 0.000 0.533 64 H N -0.744 118.414 119.070 0.147 0.000 2.735 64 H HA 0.641 5.204 4.556 0.012 0.000 0.250 64 H C 1.340 176.786 175.328 0.196 0.000 0.948 64 H CA 1.338 57.539 56.048 0.255 0.000 1.137 64 H CB 0.767 30.645 29.762 0.193 0.000 1.440 64 H HN 1.033 nan 8.280 nan 0.000 0.444 65 A N 0.789 123.722 122.820 0.189 0.000 2.524 65 A HA 0.501 4.795 4.320 -0.043 0.000 0.303 65 A C -1.711 175.977 177.584 0.174 0.000 1.195 65 A CA -0.704 51.384 52.037 0.085 0.000 0.651 65 A CB 0.418 19.370 19.000 -0.080 0.000 1.323 65 A HN 0.097 nan 8.150 nan 0.000 0.479 66 F N 0.436 120.492 119.950 0.177 0.000 2.480 66 F HA 0.785 5.273 4.527 -0.065 0.000 0.329 66 F C -0.534 175.286 175.800 0.033 0.000 1.091 66 F CA -1.184 56.837 58.000 0.034 0.000 0.972 66 F CB 1.329 40.283 39.000 -0.076 0.000 1.150 66 F HN 0.330 nan 8.300 nan 0.000 0.467 67 N N 2.562 121.316 118.700 0.090 0.000 2.342 67 N HA 0.396 5.110 4.740 -0.043 0.000 0.293 67 N C -1.441 173.981 175.510 -0.146 0.000 1.026 67 N CA -0.598 52.431 53.050 -0.036 0.000 0.857 67 N CB 2.644 41.111 38.487 -0.033 0.000 1.256 67 N HN 0.494 nan 8.380 nan 0.000 0.484 68 V N 2.217 121.883 119.914 -0.413 0.000 2.364 68 V HA 0.180 4.274 4.120 -0.043 0.000 0.272 68 V C 0.391 176.264 176.094 -0.369 0.000 1.036 68 V CA -0.496 61.469 62.300 -0.559 0.000 0.880 68 V CB 0.587 31.771 31.823 -1.065 0.000 0.991 68 V HN 0.535 nan 8.190 nan 0.000 0.460 69 E N 4.077 124.121 120.200 -0.260 0.000 2.266 69 E HA 0.590 4.915 4.350 -0.043 0.000 0.277 69 E C -1.263 175.182 176.600 -0.260 0.000 1.018 69 E CA -0.316 56.013 56.400 -0.119 0.000 0.840 69 E CB 1.566 31.218 29.700 -0.080 0.000 1.082 69 E HN 0.498 nan 8.360 nan 0.000 0.395 70 F N 0.584 120.525 119.950 -0.014 0.000 2.561 70 F HA 0.164 4.665 4.527 -0.043 0.000 0.321 70 F C 0.232 176.056 175.800 0.041 0.000 1.065 70 F CA -1.126 56.886 58.000 0.019 0.000 0.934 70 F CB 1.292 40.296 39.000 0.007 0.000 1.215 70 F HN 0.307 nan 8.300 nan 0.000 0.471 71 D N 1.613 122.141 120.400 0.213 0.000 2.342 71 D HA 0.057 4.671 4.640 -0.043 0.000 0.260 71 D C -0.020 176.399 176.300 0.197 0.000 1.278 71 D CA -0.031 54.068 54.000 0.164 0.000 0.910 71 D CB 0.283 41.153 40.800 0.118 0.000 1.079 71 D HN 0.498 nan 8.370 nan 0.000 0.496 72 D N 1.079 121.615 120.400 0.227 0.000 2.525 72 D HA -0.035 4.579 4.640 -0.043 0.000 0.229 72 D C 0.703 177.183 176.300 0.299 0.000 1.202 72 D CA -0.230 53.932 54.000 0.270 0.000 0.828 72 D CB -0.345 40.735 40.800 0.467 0.000 1.008 72 D HN 0.186 nan 8.370 nan 0.000 0.493 73 S N -1.416 114.406 115.700 0.203 0.000 2.575 73 S HA 0.119 4.563 4.470 -0.043 0.000 0.215 73 S C 0.658 175.337 174.600 0.131 0.000 0.966 73 S CA -0.190 58.117 58.200 0.179 0.000 0.911 73 S CB 0.123 63.400 63.200 0.128 0.000 0.780 73 S HN 0.251 nan 8.310 nan 0.000 0.514 74 Q N -0.019 119.841 119.800 0.100 0.000 2.565 74 Q HA 0.330 4.644 4.340 -0.043 0.000 0.294 74 Q C -1.814 174.198 176.000 0.021 0.000 1.005 74 Q CA -0.908 54.929 55.803 0.057 0.000 0.771 74 Q CB 1.147 29.915 28.738 0.050 0.000 1.486 74 Q HN 0.038 nan 8.270 nan 0.000 0.422 75 D N 1.484 121.882 120.400 -0.004 0.000 2.767 75 D HA 0.062 4.676 4.640 -0.043 0.000 0.231 75 D C 0.253 176.555 176.300 0.003 0.000 1.105 75 D CA 0.523 54.507 54.000 -0.028 0.000 1.024 75 D CB 0.262 41.040 40.800 -0.037 0.000 1.123 75 D HN 0.264 nan 8.370 nan 0.000 0.470 76 K N 0.105 120.518 120.400 0.022 0.000 2.202 76 K HA 0.212 4.506 4.320 -0.043 0.000 0.201 76 K C 0.604 177.242 176.600 0.062 0.000 1.051 76 K CA 0.388 56.704 56.287 0.047 0.000 0.977 76 K CB 0.675 33.217 32.500 0.070 0.000 0.792 76 K HN 0.116 nan 8.250 nan 0.000 0.469 77 A N 1.693 124.543 122.820 0.049 0.000 2.522 77 A HA 0.452 4.746 4.320 -0.043 0.000 0.285 77 A C -0.727 176.948 177.584 0.152 0.000 1.198 77 A CA -0.714 51.385 52.037 0.103 0.000 0.742 77 A CB 0.798 19.710 19.000 -0.147 0.000 1.176 77 A HN 0.008 nan 8.150 nan 0.000 0.444 78 V N 0.607 120.638 119.914 0.196 0.000 2.823 78 V HA 0.900 4.994 4.120 -0.043 0.000 0.312 78 V C -1.025 175.092 176.094 0.039 0.000 1.072 78 V CA -1.022 61.343 62.300 0.109 0.000 0.937 78 V CB 1.664 33.487 31.823 0.000 0.000 1.013 78 V HN 0.836 nan 8.190 nan 0.000 0.430 79 L N 4.562 125.743 121.223 -0.070 0.000 2.322 79 L HA 0.840 5.155 4.340 -0.043 0.000 0.281 79 L C -0.107 176.667 176.870 -0.160 0.000 1.014 79 L CA 0.144 54.817 54.840 -0.279 0.000 0.815 79 L CB 1.182 42.811 42.059 -0.717 0.000 1.247 79 L HN 1.102 nan 8.230 nan 0.000 0.421 80 K N 2.888 123.189 120.400 -0.165 0.000 2.428 80 K HA 0.886 5.180 4.320 -0.043 0.000 0.279 80 K C 0.079 176.600 176.600 -0.132 0.000 1.041 80 K CA -0.542 55.686 56.287 -0.099 0.000 0.887 80 K CB 0.534 33.006 32.500 -0.045 0.000 1.535 80 K HN 0.851 nan 8.250 nan 0.000 0.417 81 G N -0.299 108.450 108.800 -0.085 0.000 2.552 81 G HA2 0.042 3.977 3.960 -0.043 0.000 0.265 81 G HA3 0.042 3.977 3.960 -0.043 0.000 0.265 81 G C 0.701 175.534 174.900 -0.112 0.000 1.234 81 G CA 0.980 46.035 45.100 -0.075 0.000 0.944 81 G HN 1.811 nan 8.290 nan 0.000 0.568 82 G N -0.578 108.172 108.800 -0.083 0.000 2.634 82 G HA2 -0.093 3.841 3.960 -0.043 0.000 0.309 82 G HA3 -0.093 3.841 3.960 -0.043 0.000 0.309 82 G C -0.361 174.535 174.900 -0.006 0.000 1.265 82 G CA 1.922 46.968 45.100 -0.089 0.000 0.998 82 G HN 1.551 nan 8.290 nan 0.000 0.551 83 P HA 0.267 nan 4.420 nan 0.000 0.255 83 P C 0.547 177.825 177.300 -0.037 0.000 1.248 83 P CA 0.279 63.381 63.100 0.002 0.000 0.807 83 P CB -0.009 31.707 31.700 0.028 0.000 1.150 84 L N 0.195 121.369 121.223 -0.082 0.000 2.334 84 L HA 0.306 4.621 4.340 -0.043 0.000 0.277 84 L C 1.268 178.156 176.870 0.030 0.000 1.075 84 L CA -0.427 54.389 54.840 -0.039 0.000 0.804 84 L CB 0.737 42.722 42.059 -0.123 0.000 1.174 84 L HN -0.291 nan 8.230 nan 0.000 0.438 85 D N 1.239 121.688 120.400 0.081 0.000 2.338 85 D HA 0.091 4.706 4.640 -0.043 0.000 0.208 85 D C 0.861 177.189 176.300 0.047 0.000 0.997 85 D CA 0.408 54.438 54.000 0.050 0.000 0.880 85 D CB 0.554 41.376 40.800 0.035 0.000 0.980 85 D HN 0.665 nan 8.370 nan 0.000 0.509 86 G N -0.246 108.623 108.800 0.115 0.000 2.535 86 G HA2 0.421 4.356 3.960 -0.043 0.000 0.303 86 G HA3 0.421 4.356 3.960 -0.043 0.000 0.303 86 G C -0.378 174.548 174.900 0.043 0.000 1.237 86 G CA -0.235 44.855 45.100 -0.018 0.000 0.986 86 G HN -0.103 nan 8.290 nan 0.000 0.494 87 T N 0.370 114.858 114.554 -0.109 0.000 2.799 87 T HA 0.456 4.780 4.350 -0.043 0.000 0.286 87 T C -1.349 173.240 174.700 -0.186 0.000 0.973 87 T CA 0.236 62.297 62.100 -0.065 0.000 1.035 87 T CB 0.679 69.484 68.868 -0.105 0.000 0.932 87 T HN 0.275 nan 8.240 nan 0.000 0.469 88 Y N 1.705 121.897 120.300 -0.180 0.000 2.341 88 Y HA 0.454 4.977 4.550 -0.044 0.000 0.338 88 Y C 0.773 176.544 175.900 -0.215 0.000 0.965 88 Y CA -1.134 56.848 58.100 -0.197 0.000 1.108 88 Y CB 1.256 39.641 38.460 -0.125 0.000 1.180 88 Y HN 0.362 nan 8.280 nan 0.000 0.458 89 R N 2.608 122.881 120.500 -0.378 0.000 2.308 89 R HA 0.326 4.640 4.340 -0.043 0.000 0.305 89 R C -0.854 175.313 176.300 -0.222 0.000 1.053 89 R CA -1.089 54.766 56.100 -0.409 0.000 0.957 89 R CB 1.054 30.841 30.300 -0.855 0.000 1.022 89 R HN 0.551 nan 8.270 nan 0.000 0.461 90 L N 4.726 125.906 121.223 -0.071 0.000 2.477 90 L HA 0.026 4.340 4.340 -0.043 0.000 0.272 90 L C 0.692 177.493 176.870 -0.115 0.000 1.157 90 L CA 0.861 55.527 54.840 -0.290 0.000 0.889 90 L CB 0.302 42.047 42.059 -0.524 0.000 1.158 90 L HN 0.775 nan 8.230 nan 0.000 0.473 91 I N 2.894 123.469 120.570 0.007 0.000 3.039 91 I HA 0.128 4.272 4.170 -0.043 0.000 0.270 91 I C -0.032 176.184 176.117 0.165 0.000 1.150 91 I CA 0.180 61.593 61.300 0.189 0.000 1.448 91 I CB 0.284 38.471 38.000 0.312 0.000 1.197 91 I HN 0.905 nan 8.210 nan 0.000 0.450 92 Q N 0.237 120.090 119.800 0.088 0.000 2.633 92 Q HA 0.379 4.693 4.340 -0.043 0.000 0.289 92 Q C -1.260 174.822 176.000 0.135 0.000 0.940 92 Q CA -0.838 55.056 55.803 0.152 0.000 0.785 92 Q CB 1.360 30.129 28.738 0.051 0.000 1.467 92 Q HN 0.159 nan 8.270 nan 0.000 0.401 93 F N -1.093 118.940 119.950 0.139 0.000 2.603 93 F HA 0.924 5.429 4.527 -0.036 0.000 0.317 93 F C -0.752 175.018 175.800 -0.050 0.000 1.066 93 F CA -0.613 57.361 58.000 -0.042 0.000 0.941 93 F CB 1.898 40.830 39.000 -0.113 0.000 1.291 93 F HN 0.876 nan 8.300 nan 0.000 0.472 94 H N -0.656 118.452 119.070 0.064 0.000 2.933 94 H HA 0.628 5.161 4.556 -0.037 0.000 0.310 94 H C -2.275 172.836 175.328 -0.362 0.000 1.351 94 H CA -1.202 54.738 56.048 -0.179 0.000 1.137 94 H CB 1.716 31.383 29.762 -0.159 0.000 1.853 94 H HN 0.664 nan 8.280 nan 0.000 0.539 95 F N -0.093 119.750 119.950 -0.179 0.000 2.593 95 F HA 0.451 4.948 4.527 -0.051 0.000 0.320 95 F C 0.201 175.997 175.800 -0.006 0.000 1.060 95 F CA -0.687 57.304 58.000 -0.015 0.000 0.940 95 F CB 1.936 40.986 39.000 0.083 0.000 1.268 95 F HN 0.402 nan 8.300 nan 0.000 0.475 96 H N 0.233 119.586 119.070 0.472 0.000 2.524 96 H HA 0.413 4.947 4.556 -0.037 0.000 0.353 96 H C -1.358 174.296 175.328 0.543 0.000 1.136 96 H CA -0.857 55.387 56.048 0.326 0.000 1.193 96 H CB 2.136 32.053 29.762 0.258 0.000 1.558 96 H HN 0.824 nan 8.280 nan 0.000 0.515 97 W N 1.107 122.648 121.300 0.403 0.000 2.988 97 W HA 0.654 5.277 4.660 -0.062 0.000 0.355 97 W C -0.890 175.845 176.519 0.360 0.000 1.233 97 W CA -1.323 56.232 57.345 0.351 0.000 1.176 97 W CB 0.496 30.201 29.460 0.408 0.000 1.477 97 W HN 0.701 nan 8.180 nan 0.000 0.582 98 G N -0.229 108.877 108.800 0.509 0.000 2.601 98 G HA2 0.429 4.363 3.960 -0.043 0.000 0.317 98 G HA3 0.429 4.363 3.960 -0.043 0.000 0.317 98 G C 0.236 175.375 174.900 0.397 0.000 1.246 98 G CA -0.423 44.923 45.100 0.410 0.000 1.012 98 G HN 0.933 nan 8.290 nan 0.000 0.494 99 S N -1.476 114.409 115.700 0.310 0.000 2.496 99 S HA 0.272 4.717 4.470 -0.043 0.000 0.224 99 S C 0.585 175.293 174.600 0.181 0.000 0.996 99 S CA 0.175 58.518 58.200 0.238 0.000 0.927 99 S CB -0.282 63.037 63.200 0.198 0.000 0.774 99 S HN 0.293 nan 8.310 nan 0.000 0.524 100 L N 0.616 121.940 121.223 0.169 0.000 2.376 100 L HA 0.492 4.806 4.340 -0.043 0.000 0.258 100 L C -0.124 176.802 176.870 0.094 0.000 1.013 100 L CA -0.827 54.078 54.840 0.110 0.000 0.822 100 L CB 1.524 43.637 42.059 0.090 0.000 1.388 100 L HN -0.232 nan 8.230 nan 0.000 0.413 101 D N 1.159 121.593 120.400 0.057 0.000 2.263 101 D HA -0.088 4.526 4.640 -0.043 0.000 0.208 101 D C 1.710 178.020 176.300 0.015 0.000 0.971 101 D CA 1.352 55.375 54.000 0.039 0.000 0.867 101 D CB 0.090 40.900 40.800 0.017 0.000 0.929 101 D HN 0.803 nan 8.370 nan 0.000 0.492 102 G N -0.231 108.571 108.800 0.003 0.000 2.920 102 G HA2 -0.006 3.929 3.960 -0.043 0.000 0.208 102 G HA3 -0.006 3.929 3.960 -0.043 0.000 0.208 102 G C 0.460 175.312 174.900 -0.079 0.000 1.159 102 G CA -0.025 45.050 45.100 -0.040 0.000 0.784 102 G HN 0.361 nan 8.290 nan 0.000 0.535 103 Q N -3.345 116.415 119.800 -0.067 0.000 2.590 103 Q HA 0.594 4.908 4.340 -0.043 0.000 0.295 103 Q C 0.123 175.987 176.000 -0.227 0.000 0.973 103 Q CA -0.466 55.203 55.803 -0.223 0.000 0.768 103 Q CB 1.432 30.077 28.738 -0.155 0.000 1.479 103 Q HN 0.414 nan 8.270 nan 0.000 0.419 104 G N 0.498 108.900 108.800 -0.663 0.000 3.211 104 G HA2 -0.180 3.754 3.960 -0.043 0.000 0.202 104 G HA3 -0.180 3.754 3.960 -0.043 0.000 0.202 104 G C 0.082 174.829 174.900 -0.255 0.000 1.035 104 G CA 0.067 44.941 45.100 -0.378 0.000 0.846 104 G HN 1.170 nan 8.290 nan 0.000 0.464 105 S N 0.551 116.149 115.700 -0.171 0.000 2.593 105 S HA 0.574 5.018 4.470 -0.043 0.000 0.269 105 S C 0.892 175.488 174.600 -0.007 0.000 1.334 105 S CA 0.688 58.947 58.200 0.099 0.000 1.015 105 S CB 1.931 65.348 63.200 0.362 0.000 0.912 105 S HN 0.402 nan 8.310 nan 0.000 0.541 106 E N 0.891 121.190 120.200 0.166 0.000 2.065 106 E HA 0.027 4.352 4.350 -0.043 0.000 0.191 106 E C -0.094 176.505 176.600 -0.002 0.000 0.960 106 E CA 0.439 56.894 56.400 0.093 0.000 0.824 106 E CB -0.279 29.424 29.700 0.004 0.000 0.793 106 E HN 0.790 nan 8.360 nan 0.000 0.459 107 H N 0.973 120.150 119.070 0.179 0.000 2.790 107 H HA 0.090 4.620 4.556 -0.043 0.000 0.358 107 H C 0.153 175.629 175.328 0.247 0.000 1.103 107 H CA 0.592 56.762 56.048 0.203 0.000 1.426 107 H CB 0.724 30.655 29.762 0.281 0.000 1.424 107 H HN 0.060 nan 8.280 nan 0.000 0.599 108 T N -0.987 113.676 114.554 0.181 0.000 2.916 108 T HA 0.628 4.952 4.350 -0.043 0.000 0.292 108 T C -0.774 173.891 174.700 -0.058 0.000 1.055 108 T CA -1.040 61.063 62.100 0.006 0.000 1.009 108 T CB 1.315 70.143 68.868 -0.066 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.322 122.145 119.914 -0.152 0.000 2.376 109 V HA 0.343 4.437 4.120 -0.043 0.000 0.287 109 V C -0.559 175.447 176.094 -0.147 0.000 1.015 109 V CA -0.700 61.492 62.300 -0.180 0.000 0.834 109 V CB 0.800 32.556 31.823 -0.110 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.931 125.247 120.400 -0.139 0.000 2.701 110 D HA -0.186 4.428 4.640 -0.043 0.000 0.235 110 D C 1.061 177.311 176.300 -0.082 0.000 1.155 110 D CA 0.979 54.930 54.000 -0.081 0.000 0.649 110 D CB -0.455 40.325 40.800 -0.034 0.000 1.050 110 D HN 0.849 nan 8.370 nan 0.000 0.425 111 K N -2.860 117.481 120.400 -0.097 0.000 3.547 111 K HA -0.265 4.030 4.320 -0.043 0.000 0.309 111 K C 0.605 177.128 176.600 -0.128 0.000 1.324 111 K CA 1.368 57.599 56.287 -0.093 0.000 0.988 111 K CB -1.336 31.125 32.500 -0.066 0.000 1.261 111 K HN 0.594 nan 8.250 nan 0.000 0.444 112 K N 2.513 122.809 120.400 -0.173 0.000 2.322 112 K HA 0.144 4.438 4.320 -0.043 0.000 0.283 112 K C -0.463 175.941 176.600 -0.327 0.000 1.042 112 K CA 0.055 56.182 56.287 -0.267 0.000 0.958 112 K CB 0.546 32.843 32.500 -0.338 0.000 0.984 112 K HN -0.017 nan 8.250 nan 0.000 0.473 113 K N 3.438 123.644 120.400 -0.324 0.000 2.156 113 K HA 0.196 4.490 4.320 -0.043 0.000 0.271 113 K C -0.911 175.470 176.600 -0.364 0.000 0.995 113 K CA -0.629 55.480 56.287 -0.297 0.000 0.890 113 K CB 0.902 33.221 32.500 -0.302 0.000 1.073 113 K HN 0.390 nan 8.250 nan 0.000 0.454 114 Y N -0.012 120.175 120.300 -0.187 0.000 2.392 114 Y HA 0.188 4.712 4.550 -0.044 0.000 0.323 114 Y C 1.423 177.307 175.900 -0.026 0.000 1.291 114 Y CA -0.197 57.853 58.100 -0.083 0.000 1.345 114 Y CB 1.004 39.461 38.460 -0.005 0.000 1.320 114 Y HN 0.735 nan 8.280 nan 0.000 0.518 115 A N 0.783 123.730 122.820 0.210 0.000 2.015 115 A HA 0.350 4.644 4.320 -0.043 0.000 0.219 115 A C 0.787 178.516 177.584 0.241 0.000 1.163 115 A CA 1.633 53.764 52.037 0.157 0.000 0.646 115 A CB -0.557 18.516 19.000 0.122 0.000 0.806 115 A HN 0.772 nan 8.150 nan 0.000 0.448 116 A N -1.815 121.199 122.820 0.324 0.000 2.540 116 A HA 0.658 4.953 4.320 -0.043 0.000 0.291 116 A C -1.058 176.793 177.584 0.444 0.000 1.083 116 A CA -0.212 52.087 52.037 0.438 0.000 0.650 116 A CB 0.674 19.992 19.000 0.531 0.000 1.292 116 A HN 0.219 nan 8.150 nan 0.000 0.435 117 E N -0.015 120.458 120.200 0.455 0.000 2.291 117 E HA 0.499 4.823 4.350 -0.043 0.000 0.276 117 E C -2.008 174.667 176.600 0.126 0.000 0.896 117 E CA -0.653 55.914 56.400 0.278 0.000 0.774 117 E CB 1.757 31.593 29.700 0.226 0.000 1.227 117 E HN 0.792 nan 8.360 nan 0.000 0.413 118 L N 4.629 125.849 121.223 -0.005 0.000 2.289 118 L HA 0.419 4.734 4.340 -0.043 0.000 0.285 118 L C -1.457 175.292 176.870 -0.201 0.000 1.049 118 L CA -0.020 54.605 54.840 -0.358 0.000 0.804 118 L CB 0.875 42.724 42.059 -0.351 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.512 124.400 119.070 -0.304 0.000 2.587 119 H HA 0.467 4.997 4.556 -0.044 0.000 0.325 119 H C -1.029 174.165 175.328 -0.222 0.000 1.012 119 H CA -0.837 55.101 56.048 -0.182 0.000 1.213 119 H CB 1.394 31.061 29.762 -0.158 0.000 1.431 119 H HN 0.509 nan 8.280 nan 0.000 0.492 120 L N 4.647 125.896 121.223 0.043 0.000 2.262 120 L HA 0.275 4.589 4.340 -0.043 0.000 0.288 120 L C -0.469 176.344 176.870 -0.095 0.000 1.035 120 L CA -0.689 54.148 54.840 -0.006 0.000 0.820 120 L CB 1.120 43.229 42.059 0.085 0.000 1.204 120 L HN 0.363 nan 8.230 nan 0.000 0.424 121 V N 2.925 122.742 119.914 -0.161 0.000 2.407 121 V HA 0.371 4.466 4.120 -0.043 0.000 0.278 121 V C -0.530 175.457 176.094 -0.179 0.000 1.037 121 V CA -0.617 61.660 62.300 -0.038 0.000 0.900 121 V CB 0.942 32.851 31.823 0.144 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.459 122 H N 3.444 122.596 119.070 0.136 0.000 2.717 122 H HA 0.624 5.155 4.556 -0.040 0.000 0.366 122 H C -0.794 174.750 175.328 0.360 0.000 1.132 122 H CA -0.679 55.464 56.048 0.158 0.000 1.180 122 H CB 1.565 31.367 29.762 0.066 0.000 1.678 122 H HN 0.784 nan 8.280 nan 0.000 0.537 123 W N 1.396 122.937 121.300 0.401 0.000 2.666 123 W HA 0.439 5.072 4.660 -0.044 0.000 0.334 123 W C -0.700 175.869 176.519 0.083 0.000 1.051 123 W CA -0.909 56.616 57.345 0.301 0.000 1.224 123 W CB 0.976 30.591 29.460 0.258 0.000 1.405 123 W HN 0.452 nan 8.180 nan 0.000 0.513 124 N N 3.161 121.898 118.700 0.061 0.000 2.438 124 N HA -0.009 4.706 4.740 -0.043 0.000 0.267 124 N C 0.635 176.070 175.510 -0.126 0.000 1.222 124 N CA 0.581 53.283 53.050 -0.581 0.000 0.930 124 N CB 0.923 39.095 38.487 -0.525 0.000 1.083 124 N HN 0.538 nan 8.380 nan 0.000 0.476 128 Y N 1.741 122.089 120.300 0.081 0.000 2.457 128 Y HA 0.352 4.876 4.550 -0.043 0.000 0.263 128 Y C 1.822 177.756 175.900 0.056 0.000 1.164 128 Y CA 0.598 58.731 58.100 0.055 0.000 1.274 128 Y CB 0.995 39.466 38.460 0.019 0.000 1.097 128 Y HN 0.465 nan 8.280 nan 0.000 0.523 129 G N 0.644 109.620 108.800 0.293 0.000 2.435 129 G HA2 -0.351 3.583 3.960 -0.043 0.000 0.245 129 G HA3 -0.351 3.583 3.960 -0.043 0.000 0.245 129 G C -0.054 174.799 174.900 -0.079 0.000 1.073 129 G CA 0.806 46.030 45.100 0.206 0.000 0.638 129 G HN 0.530 nan 8.290 nan 0.000 0.521 130 D N -2.346 117.788 120.400 -0.445 0.000 2.615 130 D HA 0.543 5.157 4.640 -0.043 0.000 0.267 130 D C 0.526 176.226 176.300 -1.000 0.000 1.236 130 D CA -0.326 53.080 54.000 -0.989 0.000 0.839 130 D CB -0.092 40.452 40.800 -0.428 0.000 1.380 130 D HN 0.212 nan 8.370 nan 0.000 0.433 131 F N 1.027 120.222 119.950 -1.258 0.000 2.126 131 F HA 0.059 4.563 4.527 -0.037 0.000 0.299 131 F C 2.163 177.768 175.800 -0.325 0.000 1.096 131 F CA 2.507 60.074 58.000 -0.721 0.000 1.255 131 F CB -0.396 38.303 39.000 -0.501 0.000 0.997 131 F HN 0.532 nan 8.300 nan 0.000 0.479 132 G N 0.234 108.933 108.800 -0.167 0.000 2.422 132 G HA2 -0.227 3.707 3.960 -0.043 0.000 0.218 132 G HA3 -0.227 3.707 3.960 -0.043 0.000 0.218 132 G C 1.792 176.560 174.900 -0.220 0.000 1.146 132 G CA 0.673 45.688 45.100 -0.142 0.000 0.769 132 G HN 0.203 nan 8.290 nan 0.000 0.547 133 K N 0.664 120.933 120.400 -0.218 0.000 2.076 133 K HA 0.160 4.454 4.320 -0.043 0.000 0.204 133 K C 2.932 179.360 176.600 -0.288 0.000 1.051 133 K CA 0.942 57.112 56.287 -0.194 0.000 0.949 133 K CB -0.525 31.914 32.500 -0.102 0.000 0.726 133 K HN 0.238 nan 8.250 nan 0.000 0.443 134 A N 1.634 124.290 122.820 -0.273 0.000 1.940 134 A HA -0.144 4.150 4.320 -0.043 0.000 0.219 134 A C 2.261 179.628 177.584 -0.361 0.000 1.176 134 A CA 2.012 53.898 52.037 -0.252 0.000 0.631 134 A CB -0.860 18.140 19.000 -0.001 0.000 0.814 134 A HN 0.180 nan 8.150 nan 0.000 0.446 135 V N -2.529 117.105 119.914 -0.466 0.000 3.078 135 V HA -0.192 3.902 4.120 -0.043 0.000 0.265 135 V C 1.635 177.573 176.094 -0.260 0.000 1.122 135 V CA 1.980 64.043 62.300 -0.395 0.000 1.141 135 V CB -1.063 30.477 31.823 -0.473 0.000 0.735 135 V HN 0.645 nan 8.190 nan 0.000 0.498 136 Q N -0.014 119.623 119.800 -0.272 0.000 2.403 136 Q HA 0.160 4.474 4.340 -0.043 0.000 0.203 136 Q C 0.092 175.953 176.000 -0.232 0.000 0.932 136 Q CA 0.228 55.903 55.803 -0.213 0.000 0.945 136 Q CB 0.208 28.830 28.738 -0.193 0.000 1.045 136 Q HN 0.653 nan 8.270 nan 0.000 0.511 137 Q N 0.368 119.981 119.800 -0.311 0.000 2.309 137 Q HA 0.203 4.517 4.340 -0.043 0.000 0.264 137 Q C -1.953 173.960 176.000 -0.146 0.000 1.008 137 Q CA -2.257 53.356 55.803 -0.318 0.000 0.853 137 Q CB 1.334 29.627 28.738 -0.742 0.000 1.314 137 Q HN -0.084 nan 8.270 nan 0.000 0.448 138 P HA -0.114 nan 4.420 nan 0.000 0.226 138 P C 0.067 177.392 177.300 0.042 0.000 1.153 138 P CA 1.138 64.236 63.100 -0.002 0.000 0.777 138 P CB 0.394 32.105 31.700 0.018 0.000 0.794 139 D N -1.494 118.962 120.400 0.092 0.000 2.670 139 D HA 0.148 4.762 4.640 -0.043 0.000 0.255 139 D C 1.536 178.022 176.300 0.310 0.000 1.286 139 D CA -0.529 53.586 54.000 0.192 0.000 0.830 139 D CB -0.866 40.064 40.800 0.216 0.000 1.065 139 D HN -0.000 nan 8.370 nan 0.000 0.486 140 G N 0.228 109.132 108.800 0.174 0.000 2.408 140 G HA2 0.123 4.057 3.960 -0.043 0.000 0.215 140 G HA3 0.123 4.057 3.960 -0.043 0.000 0.215 140 G C 0.643 175.732 174.900 0.316 0.000 1.156 140 G CA 0.266 45.480 45.100 0.190 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.535 141 L N -0.154 121.214 121.223 0.242 0.000 2.323 141 L HA 0.741 5.056 4.340 -0.043 0.000 0.265 141 L C -0.633 176.257 176.870 0.034 0.000 1.012 141 L CA -1.134 53.849 54.840 0.238 0.000 0.820 141 L CB 2.410 44.502 42.059 0.055 0.000 1.334 141 L HN 0.049 nan 8.230 nan 0.000 0.427 142 A N 1.966 124.720 122.820 -0.110 0.000 2.332 142 A HA 0.710 5.005 4.320 -0.043 0.000 0.300 142 A C -1.020 176.399 177.584 -0.275 0.000 1.153 142 A CA -0.430 51.325 52.037 -0.470 0.000 0.764 142 A CB 1.417 19.840 19.000 -0.962 0.000 1.174 142 A HN 0.342 nan 8.150 nan 0.000 0.467 143 V N 3.481 123.078 119.914 -0.528 0.000 2.384 143 V HA 0.358 4.452 4.120 -0.043 0.000 0.287 143 V C -0.423 175.469 176.094 -0.338 0.000 1.020 143 V CA -0.528 61.465 62.300 -0.511 0.000 0.850 143 V CB 1.308 32.467 31.823 -1.107 0.000 0.987 143 V HN 0.801 nan 8.190 nan 0.000 0.436 144 L N 5.434 126.626 121.223 -0.052 0.000 2.260 144 L HA 0.766 5.080 4.340 -0.043 0.000 0.289 144 L C 0.589 177.529 176.870 0.117 0.000 1.057 144 L CA 0.377 55.221 54.840 0.006 0.000 0.811 144 L CB 0.668 42.752 42.059 0.041 0.000 1.184 144 L HN 0.695 nan 8.230 nan 0.000 0.429 145 G N 6.465 115.368 108.800 0.172 0.000 2.343 145 G HA2 0.638 4.572 3.960 -0.043 0.000 0.319 145 G HA3 0.638 4.572 3.960 -0.043 0.000 0.319 145 G C -0.899 173.954 174.900 -0.079 0.000 1.126 145 G CA -0.449 44.785 45.100 0.224 0.000 0.889 145 G HN 0.601 nan 8.290 nan 0.000 0.457 146 I N 1.650 122.146 120.570 -0.123 0.000 2.499 146 I HA 0.292 4.436 4.170 -0.043 0.000 0.288 146 I C -0.845 175.161 176.117 -0.185 0.000 1.048 146 I CA -0.683 60.510 61.300 -0.179 0.000 1.062 146 I CB 2.132 40.102 38.000 -0.050 0.000 1.238 146 I HN 0.241 nan 8.210 nan 0.000 0.426 147 F N 5.848 125.758 119.950 -0.067 0.000 2.429 147 F HA 0.341 4.842 4.527 -0.044 0.000 0.348 147 F C -0.017 175.713 175.800 -0.117 0.000 1.109 147 F CA -0.329 57.538 58.000 -0.222 0.000 1.232 147 F CB 0.552 39.029 39.000 -0.872 0.000 1.157 147 F HN 0.149 nan 8.300 nan 0.000 0.564 148 L N 3.610 124.977 121.223 0.240 0.000 2.313 148 L HA 0.408 4.722 4.340 -0.043 0.000 0.283 148 L C -0.201 176.827 176.870 0.262 0.000 1.013 148 L CA -0.779 54.192 54.840 0.219 0.000 0.816 148 L CB 1.483 43.686 42.059 0.240 0.000 1.236 148 L HN 0.574 nan 8.230 nan 0.000 0.419 149 K N 2.058 122.594 120.400 0.227 0.000 2.208 149 K HA 0.792 5.086 4.320 -0.043 0.000 0.247 149 K C -1.063 175.601 176.600 0.107 0.000 0.953 149 K CA -0.889 55.535 56.287 0.228 0.000 0.837 149 K CB 1.942 34.604 32.500 0.271 0.000 1.131 149 K HN 0.170 nan 8.250 nan 0.000 0.431 150 V N 1.898 121.852 119.914 0.068 0.000 2.406 150 V HA 0.483 4.577 4.120 -0.043 0.000 0.272 150 V C 0.527 176.632 176.094 0.019 0.000 1.043 150 V CA 0.576 62.888 62.300 0.019 0.000 0.915 150 V CB 0.340 32.163 31.823 -0.001 0.000 0.988 150 V HN 1.108 nan 8.190 nan 0.000 0.466 151 G N 3.638 112.443 108.800 0.008 0.000 2.947 151 G HA2 0.277 4.211 3.960 -0.043 0.000 0.115 151 G HA3 0.277 4.211 3.960 -0.043 0.000 0.115 151 G C -0.073 174.828 174.900 0.001 0.000 1.214 151 G CA 0.270 45.376 45.100 0.009 0.000 1.324 151 G HN 0.798 nan 8.290 nan 0.000 0.645 152 S N 0.610 116.314 115.700 0.006 0.000 2.585 152 S HA 0.625 5.069 4.470 -0.043 0.000 0.273 152 S C 0.637 175.237 174.600 -0.001 0.000 1.339 152 S CA 0.431 58.632 58.200 0.003 0.000 1.028 152 S CB 1.230 64.435 63.200 0.008 0.000 0.906 152 S HN 1.781 nan 8.310 nan 0.000 0.528 153 A N 1.244 124.061 122.820 -0.005 0.000 2.466 153 A HA 0.416 4.710 4.320 -0.043 0.000 0.238 153 A C 0.329 177.920 177.584 0.011 0.000 1.074 153 A CA -0.310 51.723 52.037 -0.007 0.000 0.774 153 A CB -0.110 18.886 19.000 -0.007 0.000 1.015 153 A HN 0.784 nan 8.150 nan 0.000 0.498 154 K N 2.380 122.791 120.400 0.020 0.000 2.299 154 K HA 0.444 4.738 4.320 -0.043 0.000 0.268 154 K C -2.272 174.366 176.600 0.064 0.000 1.075 154 K CA -2.197 54.119 56.287 0.048 0.000 0.936 154 K CB 1.043 33.587 32.500 0.072 0.000 1.228 154 K HN 0.282 nan 8.250 nan 0.000 0.454 155 P HA -0.091 nan 4.420 nan 0.000 0.218 155 P C 0.903 178.262 177.300 0.099 0.000 1.148 155 P CA 0.995 64.132 63.100 0.062 0.000 0.822 155 P CB 0.298 32.023 31.700 0.041 0.000 0.784 156 G N -0.563 108.300 108.800 0.105 0.000 2.559 156 G HA2 -0.189 3.745 3.960 -0.043 0.000 0.216 156 G HA3 -0.189 3.745 3.960 -0.043 0.000 0.216 156 G C 1.283 176.370 174.900 0.311 0.000 1.126 156 G CA 0.196 45.378 45.100 0.137 0.000 0.778 156 G HN 0.246 nan 8.290 nan 0.000 0.543 157 L N -0.317 121.073 121.223 0.279 0.000 2.446 157 L HA 0.294 4.608 4.340 -0.043 0.000 0.219 157 L C 2.474 179.510 176.870 0.277 0.000 1.116 157 L CA 1.021 56.062 54.840 0.335 0.000 0.844 157 L CB 0.056 42.246 42.059 0.218 0.000 0.970 157 L HN 0.176 nan 8.230 nan 0.000 0.457 158 Q N 0.171 120.097 119.800 0.209 0.000 2.170 158 Q HA -0.250 4.065 4.340 -0.043 0.000 0.203 158 Q C 2.157 178.266 176.000 0.182 0.000 0.976 158 Q CA 1.764 57.653 55.803 0.143 0.000 0.858 158 Q CB -0.117 28.677 28.738 0.094 0.000 0.907 158 Q HN 0.375 nan 8.270 nan 0.000 0.433 159 K N -0.980 119.598 120.400 0.298 0.000 2.103 159 K HA -0.087 4.207 4.320 -0.043 0.000 0.207 159 K C 1.698 178.518 176.600 0.366 0.000 1.048 159 K CA 1.324 57.824 56.287 0.354 0.000 0.930 159 K CB -0.377 32.407 32.500 0.474 0.000 0.716 159 K HN 0.139 nan 8.250 nan 0.000 0.444 160 V N -0.339 119.749 119.914 0.289 0.000 2.270 160 V HA -0.211 3.884 4.120 -0.043 0.000 0.245 160 V C 2.203 178.198 176.094 -0.166 0.000 1.043 160 V CA 1.681 63.956 62.300 -0.042 0.000 1.014 160 V CB -0.309 31.528 31.823 0.025 0.000 0.645 160 V HN 0.141 nan 8.190 nan 0.000 0.447 161 V N 0.218 120.111 119.914 -0.035 0.000 2.332 161 V HA -0.271 3.824 4.120 -0.043 0.000 0.248 161 V C 2.242 178.277 176.094 -0.098 0.000 1.055 161 V CA 2.215 64.470 62.300 -0.076 0.000 1.038 161 V CB -0.659 31.149 31.823 -0.025 0.000 0.651 161 V HN 0.582 nan 8.190 nan 0.000 0.450 162 D N -0.726 119.656 120.400 -0.031 0.000 2.219 162 D HA -0.097 4.517 4.640 -0.043 0.000 0.205 162 D C 1.902 178.174 176.300 -0.048 0.000 0.970 162 D CA 0.998 54.986 54.000 -0.020 0.000 0.851 162 D CB 0.107 40.926 40.800 0.032 0.000 0.943 162 D HN 0.362 nan 8.370 nan 0.000 0.488 163 V N 0.611 120.475 119.914 -0.084 0.000 3.541 163 V HA 0.004 4.098 4.120 -0.043 0.000 0.267 163 V C 2.097 178.060 176.094 -0.218 0.000 1.213 163 V CA 0.305 62.535 62.300 -0.117 0.000 1.149 163 V CB -0.102 31.665 31.823 -0.093 0.000 0.822 163 V HN 0.136 nan 8.190 nan 0.000 0.462 164 L N 0.850 121.902 121.223 -0.285 0.000 2.131 164 L HA -0.160 4.154 4.340 -0.043 0.000 0.210 164 L C 2.441 179.189 176.870 -0.204 0.000 1.092 164 L CA 2.069 56.707 54.840 -0.337 0.000 0.759 164 L CB -0.802 41.013 42.059 -0.407 0.000 0.903 164 L HN 0.551 nan 8.230 nan 0.000 0.435 165 D N -0.339 119.977 120.400 -0.139 0.000 2.263 165 D HA -0.182 4.432 4.640 -0.043 0.000 0.208 165 D C 1.920 178.172 176.300 -0.081 0.000 0.971 165 D CA 1.456 55.401 54.000 -0.092 0.000 0.867 165 D CB -0.014 40.746 40.800 -0.066 0.000 0.929 165 D HN 0.420 nan 8.370 nan 0.000 0.492 166 S N 0.716 116.361 115.700 -0.092 0.000 2.527 166 S HA -0.017 4.427 4.470 -0.043 0.000 0.222 166 S C 1.769 176.319 174.600 -0.082 0.000 0.985 166 S CA -0.017 58.139 58.200 -0.074 0.000 0.921 166 S CB -0.713 62.449 63.200 -0.063 0.000 0.772 166 S HN 0.542 nan 8.310 nan 0.000 0.529 167 I N -2.060 118.442 120.570 -0.112 0.000 3.283 167 I HA 0.509 4.653 4.170 -0.043 0.000 0.342 167 I C 1.077 177.144 176.117 -0.083 0.000 1.510 167 I CA -0.764 60.475 61.300 -0.102 0.000 1.006 167 I CB 0.427 38.346 38.000 -0.136 0.000 1.596 167 I HN -0.041 nan 8.210 nan 0.000 0.509 168 K N 1.783 122.142 120.400 -0.067 0.000 2.063 168 K HA -0.074 4.220 4.320 -0.043 0.000 0.208 168 K C 0.734 177.317 176.600 -0.029 0.000 1.048 168 K CA 1.966 58.222 56.287 -0.051 0.000 0.928 168 K CB 0.065 32.541 32.500 -0.040 0.000 0.713 168 K HN 0.702 nan 8.250 nan 0.000 0.442 169 T N -1.618 112.921 114.554 -0.025 0.000 2.942 169 T HA 0.241 4.565 4.350 -0.043 0.000 0.289 169 T C -0.679 174.012 174.700 -0.014 0.000 1.044 169 T CA -1.112 60.980 62.100 -0.013 0.000 1.023 169 T CB 1.854 70.716 68.868 -0.011 0.000 1.123 169 T HN 0.079 nan 8.240 nan 0.000 0.512 170 K N 0.186 120.579 120.400 -0.012 0.000 2.491 170 K HA 0.284 4.578 4.320 -0.043 0.000 0.279 170 K C 1.384 177.965 176.600 -0.032 0.000 1.026 170 K CA 1.370 57.640 56.287 -0.029 0.000 1.070 170 K CB -0.682 31.789 32.500 -0.048 0.000 0.887 170 K HN 1.120 nan 8.250 nan 0.000 0.481 171 G N 3.315 112.095 108.800 -0.032 0.000 2.234 171 G HA2 -0.249 3.685 3.960 -0.043 0.000 0.235 171 G HA3 -0.249 3.685 3.960 -0.043 0.000 0.235 171 G C -0.293 174.592 174.900 -0.025 0.000 0.997 171 G CA -0.016 45.067 45.100 -0.028 0.000 0.623 171 G HN 0.601 nan 8.290 nan 0.000 0.514 172 K N 1.418 121.802 120.400 -0.027 0.000 2.270 172 K HA 0.541 4.835 4.320 -0.043 0.000 0.276 172 K C 0.320 176.897 176.600 -0.039 0.000 1.023 172 K CA 0.617 56.885 56.287 -0.032 0.000 0.955 172 K CB 1.178 33.656 32.500 -0.037 0.000 0.975 172 K HN 0.538 nan 8.250 nan 0.000 0.471 173 S N 0.116 115.792 115.700 -0.040 0.000 2.595 173 S HA 0.839 5.283 4.470 -0.043 0.000 0.281 173 S C -1.281 173.292 174.600 -0.045 0.000 1.117 173 S CA -1.081 57.091 58.200 -0.048 0.000 0.873 173 S CB 2.160 65.338 63.200 -0.037 0.000 1.108 173 S HN 0.658 nan 8.310 nan 0.000 0.477 174 A N 0.895 123.686 122.820 -0.049 0.000 2.549 174 A HA 0.675 4.969 4.320 -0.043 0.000 0.297 174 A C -1.259 176.334 177.584 0.015 0.000 1.061 174 A CA -0.855 51.169 52.037 -0.022 0.000 0.690 174 A CB 0.847 19.827 19.000 -0.034 0.000 1.287 174 A HN 0.807 nan 8.150 nan 0.000 0.402 175 D N 0.432 120.851 120.400 0.033 0.000 2.525 175 D HA 0.224 4.838 4.640 -0.043 0.000 0.235 175 D C -1.106 175.287 176.300 0.155 0.000 1.137 175 D CA 1.605 55.639 54.000 0.056 0.000 0.868 175 D CB 0.435 41.252 40.800 0.029 0.000 1.180 175 D HN 0.351 nan 8.370 nan 0.000 0.465 176 F N 1.782 121.682 119.950 -0.082 0.000 3.065 176 F HA 0.084 4.592 4.527 -0.031 0.000 0.383 176 F C -0.295 175.459 175.800 -0.077 0.000 1.259 176 F CA -0.544 57.405 58.000 -0.086 0.000 1.217 176 F CB 0.577 39.492 39.000 -0.142 0.000 2.042 176 F HN 0.120 nan 8.300 nan 0.000 0.641 177 T N -0.621 113.792 114.554 -0.235 0.000 2.944 177 T HA 0.358 4.682 4.350 -0.043 0.000 0.284 177 T C 0.464 175.023 174.700 -0.234 0.000 1.010 177 T CA -0.504 61.480 62.100 -0.193 0.000 1.025 177 T CB 1.550 70.359 68.868 -0.097 0.000 1.079 177 T HN 0.455 nan 8.240 nan 0.000 0.516 178 N N -0.804 117.820 118.700 -0.128 0.000 2.741 178 N HA -0.177 4.538 4.740 -0.043 0.000 0.251 178 N C -0.799 174.665 175.510 -0.077 0.000 1.112 178 N CA 0.416 53.417 53.050 -0.081 0.000 0.750 178 N CB -1.429 37.012 38.487 -0.076 0.000 1.119 178 N HN 0.730 nan 8.380 nan 0.000 0.561 179 F N 2.122 121.936 119.950 -0.226 0.000 2.438 179 F HA 0.262 4.768 4.527 -0.034 0.000 0.356 179 F C 0.507 176.387 175.800 0.134 0.000 1.099 179 F CA -0.610 57.330 58.000 -0.100 0.000 1.185 179 F CB 0.686 39.616 39.000 -0.116 0.000 1.115 179 F HN -0.122 nan 8.300 nan 0.000 0.526 180 D N 8.567 128.541 120.400 -0.710 0.000 2.373 180 D HA 0.264 4.878 4.640 -0.043 0.000 0.227 180 D C -1.835 174.193 176.300 -0.454 0.000 1.091 180 D CA -2.371 51.410 54.000 -0.364 0.000 0.840 180 D CB 1.725 42.376 40.800 -0.248 0.000 1.060 180 D HN 0.292 nan 8.370 nan 0.000 0.502 181 P HA -0.012 nan 4.420 nan 0.000 0.237 181 P C 0.991 178.362 177.300 0.118 0.000 1.178 181 P CA 0.248 63.421 63.100 0.122 0.000 0.766 181 P CB 0.460 32.188 31.700 0.047 0.000 0.876 182 R N -0.049 120.522 120.500 0.119 0.000 2.193 182 R HA -0.014 4.300 4.340 -0.043 0.000 0.229 182 R C 2.399 178.715 176.300 0.026 0.000 1.110 182 R CA 1.280 57.440 56.100 0.101 0.000 0.988 182 R CB -1.004 29.335 30.300 0.066 0.000 0.871 182 R HN 0.228 nan 8.270 nan 0.000 0.458 183 G N 0.204 108.987 108.800 -0.028 0.000 2.776 183 G HA2 -0.083 3.851 3.960 -0.043 0.000 0.209 183 G HA3 -0.083 3.851 3.960 -0.043 0.000 0.209 183 G C 1.074 176.011 174.900 0.062 0.000 1.145 183 G CA 0.118 45.212 45.100 -0.010 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.105 121.164 121.223 0.077 0.000 2.693 184 L HA 0.405 4.719 4.340 -0.043 0.000 0.235 184 L C 0.316 177.222 176.870 0.059 0.000 1.127 184 L CA -0.164 54.734 54.840 0.097 0.000 0.914 184 L CB 0.233 42.331 42.059 0.065 0.000 1.193 184 L HN 0.051 nan 8.230 nan 0.000 0.502 185 L N 1.421 122.667 121.223 0.040 0.000 2.325 185 L HA 0.423 4.737 4.340 -0.043 0.000 0.279 185 L C -1.915 174.959 176.870 0.005 0.000 1.054 185 L CA -1.829 53.019 54.840 0.013 0.000 0.804 185 L CB 0.849 42.902 42.059 -0.009 0.000 1.200 185 L HN -0.158 nan 8.230 nan 0.000 0.436 186 P HA 0.053 nan 4.420 nan 0.000 0.277 186 P C 0.180 177.463 177.300 -0.029 0.000 1.271 186 P CA -0.450 62.643 63.100 -0.012 0.000 0.795 186 P CB 0.986 32.675 31.700 -0.019 0.000 1.101 187 E N 0.183 120.365 120.200 -0.031 0.000 2.031 187 E HA -0.113 4.212 4.350 -0.043 0.000 0.193 187 E C 0.555 177.122 176.600 -0.056 0.000 0.994 187 E CA 0.823 57.199 56.400 -0.039 0.000 0.800 187 E CB -0.176 29.503 29.700 -0.035 0.000 0.752 187 E HN 0.377 nan 8.360 nan 0.000 0.447 188 S N -0.507 115.148 115.700 -0.075 0.000 2.562 188 S HA 0.238 4.683 4.470 -0.043 0.000 0.275 188 S C 0.474 175.015 174.600 -0.097 0.000 1.281 188 S CA -0.647 57.493 58.200 -0.100 0.000 1.045 188 S CB 0.994 64.102 63.200 -0.153 0.000 0.962 188 S HN 0.336 nan 8.310 nan 0.000 0.503 189 L N 2.918 124.094 121.223 -0.078 0.000 2.741 189 L HA 0.296 4.610 4.340 -0.043 0.000 0.237 189 L C -0.100 176.785 176.870 0.024 0.000 1.178 189 L CA -0.292 54.526 54.840 -0.035 0.000 0.973 189 L CB -0.079 41.963 42.059 -0.028 0.000 1.255 189 L HN 0.542 nan 8.230 nan 0.000 0.498 190 D N 1.332 121.655 120.400 -0.128 0.000 2.488 190 D HA 0.156 4.770 4.640 -0.043 0.000 0.238 190 D C -0.465 175.706 176.300 -0.215 0.000 1.138 190 D CA 0.803 54.647 54.000 -0.260 0.000 0.873 190 D CB 0.615 41.004 40.800 -0.685 0.000 1.183 190 D HN 0.130 nan 8.370 nan 0.000 0.458 191 Y N -1.052 119.178 120.300 -0.117 0.000 2.597 191 Y HA 0.592 5.116 4.550 -0.042 0.000 0.340 191 Y C -1.238 174.655 175.900 -0.011 0.000 1.097 191 Y CA -1.484 56.557 58.100 -0.099 0.000 1.037 191 Y CB 0.921 39.370 38.460 -0.020 0.000 1.305 191 Y HN 0.224 nan 8.280 nan 0.000 0.463 192 W N 0.947 122.516 121.300 0.448 0.000 2.516 192 W HA 0.638 5.271 4.660 -0.044 0.000 0.343 192 W C -0.580 176.196 176.519 0.429 0.000 1.094 192 W CA -0.705 56.849 57.345 0.348 0.000 1.250 192 W CB 2.203 31.832 29.460 0.282 0.000 1.308 192 W HN 0.714 nan 8.180 nan 0.000 0.588 193 T N 2.077 116.992 114.554 0.601 0.000 2.933 193 T HA 0.629 4.953 4.350 -0.043 0.000 0.305 193 T C -1.759 173.204 174.700 0.439 0.000 1.092 193 T CA -0.267 62.100 62.100 0.445 0.000 1.008 193 T CB 1.320 70.396 68.868 0.346 0.000 1.102 193 T HN 0.333 nan 8.240 nan 0.000 0.469 194 Y N 1.867 122.312 120.300 0.242 0.000 2.641 194 Y HA 0.749 5.272 4.550 -0.044 0.000 0.333 194 Y C -3.269 172.767 175.900 0.228 0.000 1.174 194 Y CA -2.491 55.729 58.100 0.200 0.000 1.057 194 Y CB 0.659 39.223 38.460 0.174 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.501 nan 4.420 nan 0.000 0.282 195 P C -0.397 177.008 177.300 0.174 0.000 1.262 195 P CA 0.466 63.613 63.100 0.079 0.000 0.773 195 P CB 1.781 33.558 31.700 0.127 0.000 0.879 196 G N 1.689 110.582 108.800 0.154 0.000 3.003 196 G HA2 0.642 4.576 3.960 -0.043 0.000 0.243 196 G HA3 0.642 4.576 3.960 -0.043 0.000 0.243 196 G C -1.047 174.038 174.900 0.308 0.000 1.176 196 G CA -0.388 44.922 45.100 0.349 0.000 0.812 196 G HN 0.643 nan 8.290 nan 0.000 0.584 197 S N -1.336 114.621 115.700 0.428 0.000 2.661 197 S HA 0.712 5.156 4.470 -0.043 0.000 0.285 197 S C -0.414 174.414 174.600 0.380 0.000 1.138 197 S CA -0.754 57.618 58.200 0.286 0.000 0.855 197 S CB 1.148 64.461 63.200 0.188 0.000 1.136 197 S HN 0.657 nan 8.310 nan 0.000 0.484 198 L N 1.659 123.001 121.223 0.199 0.000 2.514 198 L HA 0.193 4.507 4.340 -0.043 0.000 0.280 198 L C 1.773 178.762 176.870 0.198 0.000 1.223 198 L CA 0.193 55.151 54.840 0.197 0.000 0.864 198 L CB 0.340 42.431 42.059 0.052 0.000 1.118 198 L HN 1.089 nan 8.230 nan 0.000 0.494 199 T N -3.275 111.438 114.554 0.264 0.000 3.086 199 T HA 0.073 4.397 4.350 -0.043 0.000 0.250 199 T C 0.548 175.338 174.700 0.151 0.000 1.074 199 T CA 0.146 62.379 62.100 0.221 0.000 0.988 199 T CB -0.237 68.770 68.868 0.231 0.000 0.988 199 T HN 0.745 nan 8.240 nan 0.000 0.530 200 T N -1.067 113.419 114.554 -0.114 0.000 2.916 200 T HA 0.643 4.968 4.350 -0.043 0.000 0.292 200 T C -3.366 170.709 174.700 -1.043 0.000 1.055 200 T CA -2.499 59.160 62.100 -0.734 0.000 1.009 200 T CB 1.662 70.161 68.868 -0.615 0.000 1.118 200 T HN -0.231 nan 8.240 nan 0.000 0.497 201 P HA 0.105 nan 4.420 nan 0.000 0.264 201 P C -1.734 174.897 177.300 -1.114 0.000 1.179 201 P CA -0.885 61.081 63.100 -1.890 0.000 0.763 201 P CB 0.064 29.962 31.700 -3.003 0.000 0.806 202 P HA 0.081 nan 4.420 nan 0.000 0.249 202 P C 0.229 177.294 177.300 -0.390 0.000 1.241 202 P CA 0.218 62.921 63.100 -0.662 0.000 0.781 202 P CB -0.064 31.527 31.700 -0.181 0.000 1.088 203 L N -2.848 118.153 121.223 -0.370 0.000 4.001 203 L HA -0.211 4.103 4.340 -0.043 0.000 0.413 203 L C 0.330 177.175 176.870 -0.041 0.000 1.185 203 L CA 0.079 54.823 54.840 -0.160 0.000 0.963 203 L CB -2.304 39.684 42.059 -0.119 0.000 1.976 203 L HN 0.083 nan 8.230 nan 0.000 0.939 204 L N 0.730 121.922 121.223 -0.051 0.000 2.485 204 L HA 0.030 4.344 4.340 -0.043 0.000 0.275 204 L C 1.233 178.108 176.870 0.009 0.000 1.207 204 L CA 0.405 55.230 54.840 -0.024 0.000 0.855 204 L CB 0.236 42.259 42.059 -0.059 0.000 1.114 204 L HN 0.137 nan 8.230 nan 0.000 0.485 205 E N 2.441 122.652 120.200 0.018 0.000 2.028 205 E HA 0.079 4.403 4.350 -0.043 0.000 0.275 205 E C 0.175 176.785 176.600 0.018 0.000 1.171 205 E CA -0.238 56.189 56.400 0.045 0.000 1.186 205 E CB 0.115 29.849 29.700 0.056 0.000 1.256 205 E HN 0.730 nan 8.360 nan 0.000 0.474 206 C N -1.165 118.135 119.300 -0.000 0.000 3.657 206 C HA 0.394 4.828 4.460 -0.043 0.000 0.291 206 C C 0.361 175.327 174.990 -0.039 0.000 1.572 206 C CA -0.619 58.377 59.018 -0.035 0.000 1.818 206 C CB -0.844 26.841 27.740 -0.091 0.000 2.903 206 C HN 0.151 nan 8.230 nan 0.000 0.632 207 V N 2.284 122.165 119.914 -0.055 0.000 2.417 207 V HA 0.439 4.533 4.120 -0.043 0.000 0.291 207 V C 0.119 176.078 176.094 -0.225 0.000 1.024 207 V CA 0.351 62.525 62.300 -0.211 0.000 0.861 207 V CB 1.692 33.261 31.823 -0.423 0.000 0.985 207 V HN 0.432 nan 8.190 nan 0.000 0.436 208 T N 4.824 119.215 114.554 -0.273 0.000 2.723 208 T HA 0.250 4.574 4.350 -0.043 0.000 0.297 208 T C -0.430 174.015 174.700 -0.424 0.000 0.925 208 T CA 0.010 61.949 62.100 -0.268 0.000 1.030 208 T CB -0.010 68.721 68.868 -0.228 0.000 0.905 208 T HN 0.560 nan 8.240 nan 0.000 0.502 209 W N 3.779 124.851 121.300 -0.379 0.000 2.287 209 W HA 0.519 5.151 4.660 -0.047 0.000 0.313 209 W C 0.032 176.411 176.519 -0.234 0.000 1.267 209 W CA -0.702 56.420 57.345 -0.372 0.000 1.201 209 W CB 0.448 29.522 29.460 -0.644 0.000 1.196 209 W HN 0.464 nan 8.180 nan 0.000 0.536 210 I N 4.793 125.388 120.570 0.042 0.000 2.448 210 I HA 0.211 4.356 4.170 -0.043 0.000 0.281 210 I C -0.814 175.374 176.117 0.117 0.000 1.027 210 I CA -0.883 60.424 61.300 0.012 0.000 1.111 210 I CB 0.939 38.773 38.000 -0.277 0.000 1.236 210 I HN -0.090 nan 8.210 nan 0.000 0.452 211 V N 6.926 126.986 119.914 0.242 0.000 2.370 211 V HA 0.373 4.467 4.120 -0.043 0.000 0.283 211 V C 0.353 176.594 176.094 0.244 0.000 1.023 211 V CA -0.621 61.786 62.300 0.178 0.000 0.857 211 V CB 1.692 33.600 31.823 0.141 0.000 0.985 211 V HN 0.500 nan 8.190 nan 0.000 0.443 212 L N 4.645 125.907 121.223 0.064 0.000 2.416 212 L HA 0.246 4.561 4.340 -0.043 0.000 0.272 212 L C 1.773 178.663 176.870 0.033 0.000 1.161 212 L CA -0.009 54.841 54.840 0.016 0.000 0.845 212 L CB 0.589 42.626 42.059 -0.037 0.000 1.119 212 L HN 0.748 nan 8.230 nan 0.000 0.464 213 K N 2.893 123.132 120.400 -0.269 0.000 2.097 213 K HA -0.110 4.184 4.320 -0.043 0.000 0.205 213 K C 0.611 177.183 176.600 -0.047 0.000 1.050 213 K CA 1.086 57.130 56.287 -0.405 0.000 0.938 213 K CB 0.233 32.091 32.500 -1.070 0.000 0.718 213 K HN 0.648 nan 8.250 nan 0.000 0.442 214 E N 2.435 122.577 120.200 -0.097 0.000 2.167 214 E HA 0.192 4.516 4.350 -0.043 0.000 0.284 214 E C -2.369 174.248 176.600 0.028 0.000 1.016 214 E CA -2.830 53.551 56.400 -0.031 0.000 0.817 214 E CB 1.109 30.762 29.700 -0.078 0.000 1.080 214 E HN 0.147 nan 8.360 nan 0.000 0.397 215 P HA 0.118 nan 4.420 nan 0.000 0.276 215 P C -0.156 177.173 177.300 0.048 0.000 1.244 215 P CA -0.218 62.901 63.100 0.032 0.000 0.801 215 P CB 0.702 32.385 31.700 -0.028 0.000 1.006 216 I N -1.544 119.063 120.570 0.062 0.000 2.577 216 I HA 0.517 4.662 4.170 -0.043 0.000 0.300 216 I C 0.074 176.240 176.117 0.082 0.000 0.990 216 I CA -0.811 60.531 61.300 0.069 0.000 1.283 216 I CB 1.461 39.509 38.000 0.080 0.000 1.411 216 I HN 0.248 nan 8.210 nan 0.000 0.515 217 S N 4.759 120.498 115.700 0.066 0.000 2.462 217 S HA 0.749 5.194 4.470 -0.043 0.000 0.294 217 S C -0.277 174.345 174.600 0.037 0.000 1.144 217 S CA -0.596 57.639 58.200 0.058 0.000 1.088 217 S CB 1.440 64.668 63.200 0.047 0.000 1.009 217 S HN 0.898 nan 8.310 nan 0.000 0.484 218 V N 0.221 120.144 119.914 0.015 0.000 2.960 218 V HA 0.903 4.998 4.120 -0.043 0.000 0.315 218 V C 0.157 176.218 176.094 -0.055 0.000 1.087 218 V CA -0.787 61.493 62.300 -0.034 0.000 0.982 218 V CB 1.282 33.048 31.823 -0.096 0.000 1.039 218 V HN 1.131 nan 8.190 nan 0.000 0.437 219 S N 1.286 116.941 115.700 -0.076 0.000 2.632 219 S HA 0.300 4.744 4.470 -0.043 0.000 0.267 219 S C 1.394 175.931 174.600 -0.103 0.000 1.276 219 S CA 0.135 58.293 58.200 -0.070 0.000 0.998 219 S CB 1.160 64.327 63.200 -0.056 0.000 0.953 219 S HN 1.831 nan 8.310 nan 0.000 0.547 220 S N 0.909 116.563 115.700 -0.076 0.000 2.383 220 S HA -0.198 4.246 4.470 -0.043 0.000 0.229 220 S C 1.361 175.897 174.600 -0.107 0.000 1.030 220 S CA 1.384 59.535 58.200 -0.081 0.000 1.002 220 S CB -0.899 62.272 63.200 -0.048 0.000 0.829 220 S HN 0.811 nan 8.310 nan 0.000 0.467 221 E N 1.635 121.778 120.200 -0.094 0.000 2.110 221 E HA -0.096 4.228 4.350 -0.043 0.000 0.193 221 E C 2.422 178.932 176.600 -0.150 0.000 0.988 221 E CA 1.365 57.707 56.400 -0.097 0.000 0.804 221 E CB -0.325 29.334 29.700 -0.067 0.000 0.745 221 E HN 0.683 nan 8.360 nan 0.000 0.458 222 Q N 0.048 119.734 119.800 -0.191 0.000 2.020 222 Q HA -0.151 4.163 4.340 -0.043 0.000 0.202 222 Q C 2.493 178.166 176.000 -0.545 0.000 0.982 222 Q CA 1.987 57.612 55.803 -0.296 0.000 0.838 222 Q CB -0.278 28.295 28.738 -0.274 0.000 0.899 222 Q HN 0.408 nan 8.270 nan 0.000 0.423 223 V N -1.450 118.129 119.914 -0.559 0.000 2.427 223 V HA -0.204 3.890 4.120 -0.043 0.000 0.248 223 V C 2.079 177.935 176.094 -0.398 0.000 1.051 223 V CA 1.386 63.268 62.300 -0.697 0.000 1.048 223 V CB -0.832 30.748 31.823 -0.404 0.000 0.666 223 V HN 0.265 nan 8.190 nan 0.000 0.456 224 L N -0.241 120.847 121.223 -0.225 0.000 2.127 224 L HA -0.126 4.188 4.340 -0.043 0.000 0.211 224 L C 2.955 179.767 176.870 -0.097 0.000 1.089 224 L CA 1.782 56.556 54.840 -0.111 0.000 0.757 224 L CB -0.573 41.442 42.059 -0.074 0.000 0.899 224 L HN 0.322 nan 8.230 nan 0.000 0.434 225 K N -0.629 119.689 120.400 -0.137 0.000 2.148 225 K HA -0.113 4.181 4.320 -0.043 0.000 0.204 225 K C 2.084 178.660 176.600 -0.040 0.000 1.050 225 K CA 1.060 57.296 56.287 -0.086 0.000 0.942 225 K CB -0.301 32.143 32.500 -0.093 0.000 0.724 225 K HN 0.155 nan 8.250 nan 0.000 0.446 226 F N 1.910 121.610 119.950 -0.417 0.000 2.126 226 F HA -0.141 4.367 4.527 -0.030 0.000 0.299 226 F C 2.147 177.742 175.800 -0.340 0.000 1.096 226 F CA 1.184 58.766 58.000 -0.697 0.000 1.255 226 F CB -0.744 37.388 39.000 -1.447 0.000 0.997 226 F HN 0.008 nan 8.300 nan 0.000 0.479 227 R N 0.047 120.579 120.500 0.053 0.000 2.339 227 R HA -0.057 4.257 4.340 -0.043 0.000 0.199 227 R C 1.581 177.956 176.300 0.125 0.000 1.018 227 R CA 0.475 56.710 56.100 0.225 0.000 1.036 227 R CB -0.212 30.201 30.300 0.187 0.000 0.899 227 R HN 0.280 nan 8.270 nan 0.000 0.473 228 K N 0.253 120.685 120.400 0.054 0.000 2.393 228 K HA 0.128 4.422 4.320 -0.043 0.000 0.193 228 K C 0.387 176.993 176.600 0.011 0.000 1.026 228 K CA 0.038 56.337 56.287 0.021 0.000 1.064 228 K CB 0.302 32.796 32.500 -0.010 0.000 0.833 228 K HN 0.045 nan 8.250 nan 0.000 0.521 229 L N 1.232 122.473 121.223 0.029 0.000 2.476 229 L HA 0.030 4.344 4.340 -0.043 0.000 0.264 229 L C 0.151 177.006 176.870 -0.025 0.000 1.224 229 L CA 0.110 54.959 54.840 0.016 0.000 0.821 229 L CB 0.255 42.365 42.059 0.086 0.000 1.101 229 L HN 0.147 nan 8.230 nan 0.000 0.488 230 N N -0.410 118.263 118.700 -0.044 0.000 2.284 230 N HA 0.252 4.966 4.740 -0.043 0.000 0.300 230 N C -0.017 175.463 175.510 -0.050 0.000 1.047 230 N CA -0.675 52.344 53.050 -0.053 0.000 0.821 230 N CB 1.655 40.143 38.487 0.000 0.000 1.337 230 N HN 0.367 nan 8.380 nan 0.000 0.482 231 F N 0.690 120.653 119.950 0.022 0.000 2.259 231 F HA -0.063 4.417 4.527 -0.079 0.000 0.298 231 F C 1.648 177.406 175.800 -0.069 0.000 1.088 231 F CA 0.427 58.408 58.000 -0.032 0.000 1.358 231 F CB -0.242 38.746 39.000 -0.021 0.000 1.040 231 F HN 0.488 nan 8.300 nan 0.000 0.505 232 N N 0.550 119.338 118.700 0.146 0.000 2.445 232 N HA 0.231 4.946 4.740 -0.043 0.000 0.264 232 N C 0.469 175.990 175.510 0.019 0.000 1.227 232 N CA 0.114 53.199 53.050 0.058 0.000 0.963 232 N CB 0.865 39.383 38.487 0.053 0.000 1.188 232 N HN 0.078 nan 8.380 nan 0.000 0.491 233 G N -0.667 108.131 108.800 -0.002 0.000 2.537 233 G HA2 0.031 3.965 3.960 -0.043 0.000 0.273 233 G HA3 0.031 3.965 3.960 -0.043 0.000 0.273 233 G C 0.591 175.488 174.900 -0.005 0.000 1.189 233 G CA -0.465 44.629 45.100 -0.011 0.000 0.881 233 G HN 0.820 nan 8.290 nan 0.000 0.535 234 E N 0.188 120.383 120.200 -0.009 0.000 2.130 234 E HA -0.149 4.175 4.350 -0.043 0.000 0.196 234 E C 2.403 179.000 176.600 -0.005 0.000 0.998 234 E CA 1.375 57.771 56.400 -0.007 0.000 0.806 234 E CB -0.378 29.316 29.700 -0.010 0.000 0.738 234 E HN 0.561 nan 8.360 nan 0.000 0.459 235 G N 0.085 108.881 108.800 -0.006 0.000 2.471 235 G HA2 -0.156 3.778 3.960 -0.043 0.000 0.219 235 G HA3 -0.156 3.778 3.960 -0.043 0.000 0.219 235 G C 0.295 175.194 174.900 -0.001 0.000 1.125 235 G CA 0.269 45.366 45.100 -0.004 0.000 0.775 235 G HN 0.259 nan 8.290 nan 0.000 0.548 236 E N 0.506 120.706 120.200 0.000 0.000 2.250 236 E HA 0.369 4.694 4.350 -0.043 0.000 0.265 236 E C -2.236 174.371 176.600 0.011 0.000 1.033 236 E CA -2.080 54.322 56.400 0.004 0.000 0.888 236 E CB 1.168 30.869 29.700 0.002 0.000 1.151 236 E HN -0.002 nan 8.360 nan 0.000 0.412 237 P HA -0.050 nan 4.420 nan 0.000 0.269 237 P C -0.808 176.512 177.300 0.032 0.000 1.215 237 P CA 0.071 63.183 63.100 0.020 0.000 0.780 237 P CB 0.523 32.235 31.700 0.020 0.000 0.898 238 E N 1.484 121.705 120.200 0.035 0.000 2.180 238 E HA 0.092 4.416 4.350 -0.043 0.000 0.283 238 E C -0.613 176.028 176.600 0.068 0.000 1.061 238 E CA -0.292 56.135 56.400 0.045 0.000 0.861 238 E CB 0.269 29.989 29.700 0.034 0.000 1.056 238 E HN 0.325 nan 8.360 nan 0.000 0.407 239 E N 5.086 125.346 120.200 0.101 0.000 2.155 239 E HA 0.268 4.592 4.350 -0.043 0.000 0.264 239 E C -0.476 176.207 176.600 0.139 0.000 0.886 239 E CA -0.589 55.907 56.400 0.160 0.000 0.752 239 E CB 1.532 31.377 29.700 0.242 0.000 1.133 239 E HN 0.446 nan 8.360 nan 0.000 0.414 240 L N 3.065 124.342 121.223 0.090 0.000 2.453 240 L HA 0.148 4.462 4.340 -0.043 0.000 0.272 240 L C 0.604 177.340 176.870 -0.224 0.000 1.182 240 L CA -0.024 54.812 54.840 -0.007 0.000 0.858 240 L CB 0.388 42.476 42.059 0.048 0.000 1.120 240 L HN 0.585 nan 8.230 nan 0.000 0.474 241 M N 6.115 125.420 119.600 -0.492 0.000 2.821 241 M HA 0.277 4.732 4.480 -0.043 0.000 0.305 241 M C -0.724 175.356 176.300 -0.366 0.000 1.466 241 M CA -0.249 54.361 55.300 -1.151 0.000 1.526 241 M CB -0.190 31.995 32.600 -0.692 0.000 1.321 241 M HN 0.457 nan 8.290 nan 0.000 0.492 242 V N 0.802 120.551 119.914 -0.274 0.000 3.130 242 V HA 0.570 4.664 4.120 -0.043 0.000 0.310 242 V C -0.333 175.768 176.094 0.013 0.000 1.158 242 V CA -0.940 61.347 62.300 -0.021 0.000 1.029 242 V CB 1.944 33.880 31.823 0.188 0.000 1.057 242 V HN 0.721 nan 8.190 nan 0.000 0.436 243 D N 2.202 122.634 120.400 0.054 0.000 2.689 243 D HA -0.156 4.458 4.640 -0.043 0.000 0.237 243 D C 0.269 176.402 176.300 -0.278 0.000 1.148 243 D CA 1.369 55.428 54.000 0.098 0.000 0.656 243 D CB -0.920 39.938 40.800 0.097 0.000 1.050 243 D HN 1.064 nan 8.370 nan 0.000 0.426 244 N N 0.286 118.735 118.700 -0.417 0.000 2.802 244 N HA 0.041 4.755 4.740 -0.043 0.000 0.288 244 N C -0.075 175.098 175.510 -0.561 0.000 1.268 244 N CA -0.575 51.810 53.050 -1.108 0.000 1.035 244 N CB -0.422 37.590 38.487 -0.791 0.000 1.353 244 N HN 0.427 nan 8.380 nan 0.000 0.522 245 W N -0.474 120.680 121.300 -0.244 0.000 2.689 245 W HA 0.544 5.178 4.660 -0.045 0.000 0.340 245 W C -0.407 176.256 176.519 0.241 0.000 1.060 245 W CA -1.127 56.272 57.345 0.089 0.000 1.218 245 W CB 0.692 30.195 29.460 0.071 0.000 1.410 245 W HN -0.141 nan 8.180 nan 0.000 0.528 246 R N 3.232 123.985 120.500 0.422 0.000 2.349 246 R HA 0.402 4.716 4.340 -0.043 0.000 0.299 246 R C -2.207 174.250 176.300 0.262 0.000 1.027 246 R CA -1.417 54.803 56.100 0.199 0.000 0.958 246 R CB 1.149 31.584 30.300 0.226 0.000 1.047 246 R HN 0.118 nan 8.270 nan 0.000 0.468 247 P HA 0.069 nan 4.420 nan 0.000 0.274 247 P C -1.117 176.230 177.300 0.079 0.000 1.256 247 P CA -0.325 62.919 63.100 0.241 0.000 0.795 247 P CB 0.583 32.357 31.700 0.123 0.000 1.038 248 A N 1.649 124.499 122.820 0.050 0.000 2.540 248 A HA 0.122 4.416 4.320 -0.043 0.000 0.239 248 A C 0.261 177.819 177.584 -0.043 0.000 1.061 248 A CA 0.298 52.313 52.037 -0.037 0.000 0.758 248 A CB -0.500 18.473 19.000 -0.045 0.000 0.991 248 A HN 0.394 nan 8.150 nan 0.000 0.502 249 Q N 1.028 120.790 119.800 -0.063 0.000 2.241 249 Q HA 0.481 4.795 4.340 -0.043 0.000 0.262 249 Q C -2.522 173.446 176.000 -0.053 0.000 1.014 249 Q CA -2.104 53.671 55.803 -0.046 0.000 0.885 249 Q CB 0.284 29.009 28.738 -0.023 0.000 1.311 249 Q HN 0.483 nan 8.270 nan 0.000 0.461 250 P HA -0.013 nan 4.420 nan 0.000 0.267 250 P C 0.545 177.822 177.300 -0.039 0.000 1.205 250 P CA -0.131 62.946 63.100 -0.039 0.000 0.765 250 P CB 0.485 32.168 31.700 -0.027 0.000 0.828 251 L N 3.810 125.000 121.223 -0.056 0.000 2.141 251 L HA -0.119 4.195 4.340 -0.043 0.000 0.209 251 L C 1.139 178.000 176.870 -0.015 0.000 1.094 251 L CA 1.596 56.399 54.840 -0.062 0.000 0.763 251 L CB -0.908 41.099 42.059 -0.086 0.000 0.908 251 L HN 0.444 nan 8.230 nan 0.000 0.437 252 K N -1.141 119.253 120.400 -0.010 0.000 1.867 252 K HA -0.374 3.920 4.320 -0.043 0.000 0.140 252 K C 0.475 177.083 176.600 0.013 0.000 1.408 252 K CA 1.756 58.046 56.287 0.005 0.000 0.461 252 K CB -1.281 31.229 32.500 0.016 0.000 0.594 252 K HN 0.327 nan 8.250 nan 0.000 0.888 253 N N 2.113 120.829 118.700 0.026 0.000 3.331 253 N HA 0.104 4.818 4.740 -0.043 0.000 0.303 253 N C -1.226 174.312 175.510 0.047 0.000 1.326 253 N CA 0.104 53.173 53.050 0.031 0.000 1.207 253 N CB 0.093 38.598 38.487 0.031 0.000 1.477 253 N HN 0.219 nan 8.380 nan 0.000 0.541 254 R N 0.152 120.680 120.500 0.046 0.000 2.725 254 R HA 0.336 4.651 4.340 -0.043 0.000 0.277 254 R C -1.058 175.274 176.300 0.054 0.000 0.987 254 R CA -0.815 55.329 56.100 0.073 0.000 0.901 254 R CB 2.024 32.392 30.300 0.113 0.000 1.207 254 R HN 0.290 nan 8.270 nan 0.000 0.463 255 Q N 2.415 122.262 119.800 0.078 0.000 2.337 255 Q HA 0.439 4.753 4.340 -0.043 0.000 0.266 255 Q C -0.962 175.105 176.000 0.111 0.000 1.023 255 Q CA -0.677 55.167 55.803 0.067 0.000 0.829 255 Q CB 1.621 30.396 28.738 0.061 0.000 1.306 255 Q HN 0.527 nan 8.270 nan 0.000 0.449 256 I N 4.004 124.624 120.570 0.083 0.000 2.395 256 I HA 0.258 4.403 4.170 -0.043 0.000 0.289 256 I C -0.090 176.127 176.117 0.168 0.000 1.023 256 I CA -0.540 60.849 61.300 0.148 0.000 1.350 256 I CB 0.733 38.758 38.000 0.041 0.000 1.409 256 I HN 0.300 nan 8.210 nan 0.000 0.507 257 K N 5.125 125.661 120.400 0.227 0.000 2.156 257 K HA 0.777 5.072 4.320 -0.043 0.000 0.254 257 K C -0.704 176.021 176.600 0.208 0.000 0.950 257 K CA -0.663 55.724 56.287 0.167 0.000 0.849 257 K CB 2.187 34.763 32.500 0.126 0.000 1.100 257 K HN 0.655 nan 8.250 nan 0.000 0.434 258 A N 0.648 123.506 122.820 0.062 0.000 2.350 258 A HA 0.376 4.670 4.320 -0.043 0.000 0.324 258 A C 0.717 178.158 177.584 -0.238 0.000 1.118 258 A CA -0.516 51.429 52.037 -0.154 0.000 0.783 258 A CB 0.840 19.585 19.000 -0.424 0.000 1.236 258 A HN 0.715 nan 8.150 nan 0.000 0.457 259 S N 0.713 116.171 115.700 -0.403 0.000 2.593 259 S HA 0.328 4.773 4.470 -0.043 0.000 0.217 259 S C 0.144 174.786 174.600 0.069 0.000 0.966 259 S CA 0.383 58.370 58.200 -0.355 0.000 0.914 259 S CB -0.814 61.779 63.200 -1.011 0.000 0.776 259 S HN 1.257 nan 8.310 nan 0.000 0.523 260 F N -0.927 119.000 119.950 -0.038 0.000 2.643 260 F HA 0.798 5.299 4.527 -0.043 0.000 0.314 260 F C -0.226 175.418 175.800 -0.260 0.000 1.096 260 F CA -1.595 56.330 58.000 -0.126 0.000 0.953 260 F CB 0.682 39.544 39.000 -0.230 0.000 1.345 260 F HN -0.054 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.237 120.400 -0.271 0.000 2.780 261 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 261 K CA 0.000 56.091 56.287 -0.327 0.000 0.838 261 K CB 0.000 32.504 32.500 0.007 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543