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 1yy9_1_C DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPVI LSVSPGERVS FScRASQSIG TNIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIADYYcQQ NNNWPTTFGA DATA SEQUENCE GTKLELKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.808 122.378 120.570 -0.000 0.000 2.416 2 I HA 0.288 4.458 4.170 0.000 0.000 0.288 2 I C -0.784 175.325 176.117 -0.014 0.000 1.051 2 I CA -0.085 61.210 61.300 -0.008 0.000 1.375 2 I CB 0.166 38.151 38.000 -0.025 0.000 1.407 2 I HN 0.235 nan 8.210 nan 0.000 0.516 3 L N 8.070 129.294 121.223 0.001 0.000 2.307 3 L HA 0.455 4.795 4.340 0.000 0.000 0.282 3 L C -0.806 176.069 176.870 0.008 0.000 1.051 3 L CA -0.755 54.089 54.840 0.007 0.000 0.804 3 L CB 1.298 43.369 42.059 0.020 0.000 1.197 3 L HN 0.539 nan 8.230 nan 0.000 0.431 4 L N 3.005 124.231 121.223 0.004 0.000 2.319 4 L HA 0.421 4.761 4.340 0.000 0.000 0.281 4 L C -0.421 176.476 176.870 0.044 0.000 1.005 4 L CA -0.273 54.572 54.840 0.008 0.000 0.828 4 L CB 1.860 43.891 42.059 -0.046 0.000 1.227 4 L HN 0.533 nan 8.230 nan 0.000 0.415 5 T N 2.765 117.359 114.554 0.067 0.000 2.788 5 T HA 0.348 4.698 4.350 0.000 0.000 0.296 5 T C -0.204 174.567 174.700 0.118 0.000 1.009 5 T CA -0.504 61.647 62.100 0.085 0.000 0.949 5 T CB 1.032 69.947 68.868 0.077 0.000 0.946 5 T HN 0.470 nan 8.240 nan 0.000 0.453 6 Q N 1.888 121.769 119.800 0.134 0.000 2.227 6 Q HA 0.725 5.065 4.340 0.000 0.000 0.245 6 Q C -0.261 175.840 176.000 0.168 0.000 0.926 6 Q CA -0.812 55.103 55.803 0.187 0.000 0.895 6 Q CB 1.555 30.419 28.738 0.210 0.000 1.230 6 Q HN 0.790 nan 8.270 nan 0.000 0.450 7 S N 0.040 115.856 115.700 0.195 0.000 2.543 7 S HA 0.549 5.019 4.470 0.000 0.000 0.274 7 S C -2.923 171.765 174.600 0.148 0.000 1.149 7 S CA -1.300 56.987 58.200 0.146 0.000 0.866 7 S CB 1.502 64.769 63.200 0.111 0.000 1.111 7 S HN 0.346 nan 8.310 nan 0.000 0.457 8 P HA 0.275 nan 4.420 nan 0.000 0.274 8 P C 0.932 178.296 177.300 0.107 0.000 1.256 8 P CA -0.580 62.569 63.100 0.082 0.000 0.795 8 P CB 0.484 32.212 31.700 0.047 0.000 1.038 9 V N 0.204 120.171 119.914 0.087 0.000 2.343 9 V HA -0.129 3.991 4.120 0.000 0.000 0.247 9 V C 1.380 177.534 176.094 0.100 0.000 1.051 9 V CA 1.670 64.024 62.300 0.090 0.000 1.036 9 V CB -0.495 31.370 31.823 0.070 0.000 0.654 9 V HN 0.407 nan 8.190 nan 0.000 0.451 10 I N 0.533 121.155 120.570 0.087 0.000 2.447 10 I HA 0.351 4.521 4.170 0.000 0.000 0.287 10 I C -1.122 175.041 176.117 0.077 0.000 1.023 10 I CA -0.620 60.739 61.300 0.098 0.000 1.083 10 I CB 2.142 40.193 38.000 0.084 0.000 1.245 10 I HN 0.070 nan 8.210 nan 0.000 0.434 11 L N 6.159 127.432 121.223 0.083 0.000 2.272 11 L HA 0.452 4.793 4.340 0.000 0.000 0.289 11 L C -0.318 176.563 176.870 0.018 0.000 1.032 11 L CA 0.370 55.209 54.840 -0.002 0.000 0.810 11 L CB 1.494 43.474 42.059 -0.130 0.000 1.205 11 L HN 0.441 nan 8.230 nan 0.000 0.422 12 S N 4.303 120.009 115.700 0.011 0.000 2.520 12 S HA 0.714 5.184 4.470 0.000 0.000 0.324 12 S C -0.742 173.865 174.600 0.013 0.000 1.069 12 S CA -0.510 57.719 58.200 0.049 0.000 1.121 12 S CB 0.779 64.028 63.200 0.082 0.000 0.971 12 S HN 0.427 nan 8.310 nan 0.000 0.463 13 V N 2.134 122.048 119.914 -0.000 0.000 2.914 13 V HA 0.531 4.651 4.120 0.000 0.000 0.314 13 V C 0.194 176.273 176.094 -0.025 0.000 1.084 13 V CA -1.063 61.217 62.300 -0.033 0.000 0.963 13 V CB 2.153 33.923 31.823 -0.088 0.000 1.025 13 V HN 0.693 nan 8.190 nan 0.000 0.432 14 S N 4.129 119.810 115.700 -0.032 0.000 2.564 14 S HA 0.288 4.758 4.470 0.000 0.000 0.278 14 S C -2.337 172.232 174.600 -0.052 0.000 1.333 14 S CA -0.528 57.648 58.200 -0.040 0.000 1.048 14 S CB 0.527 63.708 63.200 -0.033 0.000 0.900 14 S HN 0.706 nan 8.310 nan 0.000 0.505 15 P HA 0.243 nan 4.420 nan 0.000 0.271 15 P C 0.804 178.071 177.300 -0.055 0.000 1.233 15 P CA 0.382 63.448 63.100 -0.056 0.000 0.764 15 P CB 0.527 32.192 31.700 -0.058 0.000 0.825 16 G N 2.236 110.999 108.800 -0.062 0.000 2.238 16 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 16 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 16 G C 0.123 174.982 174.900 -0.069 0.000 0.996 16 G CA -0.379 44.684 45.100 -0.062 0.000 0.632 16 G HN 0.518 nan 8.290 nan 0.000 0.503 17 E N 0.738 120.894 120.200 -0.073 0.000 2.371 17 E HA 0.560 4.910 4.350 0.000 0.000 0.257 17 E C 0.831 177.370 176.600 -0.102 0.000 1.134 17 E CA 0.228 56.581 56.400 -0.079 0.000 0.919 17 E CB 0.356 30.011 29.700 -0.075 0.000 1.025 17 E HN 0.785 nan 8.360 nan 0.000 0.438 18 R N 0.959 121.399 120.500 -0.101 0.000 2.248 18 R HA 0.406 4.746 4.340 0.000 0.000 0.328 18 R C -0.147 176.064 176.300 -0.149 0.000 1.067 18 R CA -0.412 55.616 56.100 -0.120 0.000 0.924 18 R CB -0.282 29.959 30.300 -0.097 0.000 1.013 18 R HN 0.272 nan 8.270 nan 0.000 0.454 19 V N 2.078 121.873 119.914 -0.199 0.000 2.547 19 V HA 0.745 4.865 4.120 0.000 0.000 0.299 19 V C 0.298 176.190 176.094 -0.337 0.000 1.040 19 V CA -0.300 61.825 62.300 -0.291 0.000 0.913 19 V CB 1.921 33.531 31.823 -0.355 0.000 0.992 19 V HN 1.044 nan 8.190 nan 0.000 0.449 20 S N 4.273 119.736 115.700 -0.395 0.000 2.571 20 S HA 0.775 5.245 4.470 0.000 0.000 0.284 20 S C -1.249 173.115 174.600 -0.393 0.000 1.128 20 S CA -0.537 57.477 58.200 -0.309 0.000 0.970 20 S CB 1.143 64.251 63.200 -0.154 0.000 1.039 20 S HN 0.312 nan 8.310 nan 0.000 0.485 21 F N 2.395 122.222 119.950 -0.204 0.000 2.422 21 F HA 0.683 5.210 4.527 0.000 0.000 0.333 21 F C 0.911 176.716 175.800 0.008 0.000 1.095 21 F CA -0.414 57.510 58.000 -0.128 0.000 1.038 21 F CB 2.182 41.032 39.000 -0.250 0.000 1.156 21 F HN 0.757 nan 8.300 nan 0.000 0.483 22 S N 2.112 118.021 115.700 0.350 0.000 2.500 22 S HA 0.651 5.121 4.470 0.000 0.000 0.301 22 S C -1.186 173.690 174.600 0.460 0.000 1.092 22 S CA -0.695 57.729 58.200 0.373 0.000 1.030 22 S CB 1.434 64.758 63.200 0.207 0.000 1.031 22 S HN 0.895 nan 8.310 nan 0.000 0.483 23 c N 4.553 123.459 118.600 0.510 0.000 2.396 23 c HA 0.742 5.312 4.570 0.000 0.000 0.321 23 c C -0.413 173.865 174.090 0.312 0.000 1.233 23 c CA -0.484 56.050 56.329 0.341 0.000 1.440 23 c CB 0.466 43.059 42.510 0.139 0.000 2.110 23 c HN 1.108 nan 8.230 nan 0.000 0.473 24 R N 4.199 124.823 120.500 0.207 0.000 2.360 24 R HA 0.666 5.006 4.340 0.000 0.000 0.318 24 R C -0.202 176.186 176.300 0.148 0.000 0.950 24 R CA -0.090 56.114 56.100 0.174 0.000 0.837 24 R CB 1.395 31.763 30.300 0.113 0.000 1.165 24 R HN 0.936 nan 8.270 nan 0.000 0.458 25 A N 1.939 124.877 122.820 0.196 0.000 2.327 25 A HA 0.216 4.536 4.320 0.000 0.000 0.283 25 A C 0.941 178.580 177.584 0.092 0.000 1.127 25 A CA -0.361 51.756 52.037 0.133 0.000 0.810 25 A CB 0.924 20.036 19.000 0.185 0.000 1.066 25 A HN 0.906 nan 8.150 nan 0.000 0.492 26 S N 1.054 116.788 115.700 0.057 0.000 2.562 26 S HA 0.071 4.542 4.470 0.000 0.000 0.221 26 S C 0.420 175.044 174.600 0.041 0.000 0.975 26 S CA 0.417 58.643 58.200 0.043 0.000 0.918 26 S CB -0.208 63.012 63.200 0.032 0.000 0.772 26 S HN 0.725 nan 8.310 nan 0.000 0.531 27 Q N 1.682 121.511 119.800 0.048 0.000 2.347 27 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 27 Q C -0.917 175.123 176.000 0.066 0.000 1.064 27 Q CA -0.573 55.257 55.803 0.046 0.000 0.800 27 Q CB 2.142 30.901 28.738 0.036 0.000 1.304 27 Q HN 0.359 nan 8.270 nan 0.000 0.438 28 S N 2.057 117.792 115.700 0.058 0.000 2.549 28 S HA 0.242 4.712 4.470 0.000 0.000 0.286 28 S C 0.250 174.907 174.600 0.094 0.000 1.314 28 S CA -0.067 58.177 58.200 0.074 0.000 1.062 28 S CB 0.275 63.501 63.200 0.044 0.000 0.865 28 S HN 0.773 nan 8.310 nan 0.000 0.498 29 I N 2.526 123.189 120.570 0.155 0.000 4.026 29 I HA 0.293 4.463 4.170 0.000 0.000 0.324 29 I C 1.244 177.458 176.117 0.161 0.000 1.474 29 I CA 0.366 61.750 61.300 0.141 0.000 1.107 29 I CB -0.252 37.822 38.000 0.124 0.000 1.345 29 I HN 1.159 nan 8.210 nan 0.000 0.531 30 G N 2.081 110.987 108.800 0.177 0.000 2.591 30 G HA2 -0.400 3.560 3.960 0.000 0.000 0.298 30 G HA3 -0.400 3.560 3.960 0.000 0.000 0.298 30 G C 0.606 175.676 174.900 0.284 0.000 1.195 30 G CA 0.715 45.920 45.100 0.175 0.000 0.989 30 G HN 0.404 nan 8.290 nan 0.000 0.551 31 T N -2.300 112.395 114.554 0.236 0.000 3.252 31 T HA 0.346 4.696 4.350 0.000 0.000 0.286 31 T C 0.429 175.201 174.700 0.120 0.000 1.013 31 T CA 0.426 62.688 62.100 0.269 0.000 0.914 31 T CB 0.127 69.162 68.868 0.277 0.000 1.131 31 T HN 0.435 nan 8.240 nan 0.000 0.529 32 N N 2.531 121.235 118.700 0.007 0.000 3.254 32 N HA 0.236 4.976 4.740 0.000 0.000 0.308 32 N C -0.873 174.272 175.510 -0.608 0.000 1.281 32 N CA -0.008 52.932 53.050 -0.183 0.000 1.212 32 N CB 0.050 38.503 38.487 -0.057 0.000 1.478 32 N HN 0.438 nan 8.380 nan 0.000 0.548 33 I N 1.435 121.517 120.570 -0.813 0.000 2.569 33 I HA 0.243 4.413 4.170 0.000 0.000 0.290 33 I C -0.200 175.342 176.117 -0.958 0.000 1.088 33 I CA -0.565 60.136 61.300 -0.998 0.000 1.047 33 I CB 1.759 39.034 38.000 -1.208 0.000 1.237 33 I HN 0.212 nan 8.210 nan 0.000 0.421 34 H N 3.748 122.489 119.070 -0.549 0.000 2.710 34 H HA 0.462 5.018 4.556 0.000 0.000 0.361 34 H C -1.383 173.648 175.328 -0.494 0.000 1.175 34 H CA -0.607 55.172 56.048 -0.449 0.000 1.206 34 H CB 1.447 30.952 29.762 -0.429 0.000 1.750 34 H HN 0.464 nan 8.280 nan 0.000 0.553 35 W N 0.817 122.014 121.300 -0.172 0.000 2.702 35 W HA 0.425 5.085 4.660 -0.000 0.000 0.331 35 W C -0.993 175.343 176.519 -0.304 0.000 1.049 35 W CA -0.532 56.754 57.345 -0.099 0.000 1.230 35 W CB 1.122 30.563 29.460 -0.033 0.000 1.408 35 W HN 0.370 nan 8.180 nan 0.000 0.492 36 Y N 0.787 121.300 120.300 0.354 0.000 2.549 36 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 36 Y C -0.013 175.946 175.900 0.098 0.000 1.053 36 Y CA -1.554 56.663 58.100 0.195 0.000 1.105 36 Y CB 1.630 40.192 38.460 0.170 0.000 1.258 36 Y HN 0.295 nan 8.280 nan 0.000 0.478 37 Q N 1.831 121.672 119.800 0.067 0.000 2.312 37 Q HA 0.390 4.730 4.340 0.000 0.000 0.263 37 Q C -1.529 174.397 176.000 -0.124 0.000 0.995 37 Q CA -0.860 54.780 55.803 -0.271 0.000 0.853 37 Q CB 1.783 30.343 28.738 -0.296 0.000 1.300 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 3.573 123.267 119.800 -0.177 0.000 2.290 38 Q HA 0.382 4.722 4.340 0.000 0.000 0.269 38 Q C -1.320 174.626 176.000 -0.090 0.000 1.016 38 Q CA -0.494 55.278 55.803 -0.052 0.000 0.754 38 Q CB 1.434 30.235 28.738 0.105 0.000 1.247 38 Q HN 0.594 nan 8.270 nan 0.000 0.451 39 R N 1.217 121.679 120.500 -0.063 0.000 2.457 39 R HA 0.346 4.686 4.340 0.000 0.000 0.284 39 R C -0.289 176.000 176.300 -0.019 0.000 1.024 39 R CA -0.457 55.618 56.100 -0.042 0.000 1.025 39 R CB 1.060 31.343 30.300 -0.028 0.000 1.063 39 R HN 0.552 nan 8.270 nan 0.000 0.493 40 T N 4.038 118.589 114.554 -0.005 0.000 2.777 40 T HA -0.110 4.240 4.350 0.000 0.000 0.273 40 T C 0.523 175.219 174.700 -0.006 0.000 1.016 40 T CA 0.574 62.676 62.100 0.003 0.000 1.156 40 T CB -0.166 68.708 68.868 0.010 0.000 1.019 40 T HN 0.733 nan 8.240 nan 0.000 0.503 41 N N -0.619 118.075 118.700 -0.009 0.000 2.863 41 N HA -0.135 4.605 4.740 0.000 0.000 0.245 41 N C 0.362 175.857 175.510 -0.025 0.000 1.001 41 N CA 1.563 54.603 53.050 -0.017 0.000 0.901 41 N CB -1.429 37.050 38.487 -0.013 0.000 1.124 41 N HN 0.889 nan 8.380 nan 0.000 0.582 42 G N -0.748 108.036 108.800 -0.028 0.000 2.509 42 G HA2 0.654 4.614 3.960 0.000 0.000 0.328 42 G HA3 0.654 4.614 3.960 0.000 0.000 0.328 42 G C -0.033 174.838 174.900 -0.048 0.000 1.194 42 G CA 0.196 45.276 45.100 -0.033 0.000 0.967 42 G HN 0.222 nan 8.290 nan 0.000 0.488 43 S N 0.394 116.062 115.700 -0.052 0.000 2.646 43 S HA 0.684 5.154 4.470 0.000 0.000 0.276 43 S C -2.608 171.952 174.600 -0.066 0.000 1.222 43 S CA -1.128 57.025 58.200 -0.077 0.000 1.014 43 S CB 1.561 64.717 63.200 -0.072 0.000 0.991 43 S HN 0.395 nan 8.310 nan 0.000 0.533 44 P HA 0.355 nan 4.420 nan 0.000 0.272 44 P C -0.747 176.595 177.300 0.069 0.000 1.240 44 P CA -0.586 62.493 63.100 -0.035 0.000 0.791 44 P CB 0.412 32.002 31.700 -0.185 0.000 0.978 45 R N 1.666 122.254 120.500 0.147 0.000 2.502 45 R HA 0.418 4.758 4.340 0.000 0.000 0.300 45 R C -1.234 175.132 176.300 0.110 0.000 0.984 45 R CA -0.972 55.188 56.100 0.099 0.000 0.882 45 R CB 0.710 31.007 30.300 -0.005 0.000 1.180 45 R HN 0.330 nan 8.270 nan 0.000 0.444 46 L N 5.292 126.542 121.223 0.044 0.000 2.455 46 L HA 0.129 4.469 4.340 0.000 0.000 0.272 46 L C -0.174 176.579 176.870 -0.196 0.000 1.174 46 L CA 0.726 55.439 54.840 -0.211 0.000 0.869 46 L CB 0.751 42.692 42.059 -0.196 0.000 1.130 46 L HN 0.886 nan 8.230 nan 0.000 0.474 47 L N 5.055 126.145 121.223 -0.222 0.000 2.694 47 L HA 0.355 4.695 4.340 0.000 0.000 0.228 47 L C -0.187 176.632 176.870 -0.084 0.000 1.048 47 L CA -0.065 54.659 54.840 -0.192 0.000 0.887 47 L CB 0.334 42.255 42.059 -0.231 0.000 1.265 47 L HN 0.419 nan 8.230 nan 0.000 0.492 48 I N 1.019 121.578 120.570 -0.017 0.000 2.656 48 I HA 0.266 4.436 4.170 0.000 0.000 0.292 48 I C -1.159 174.986 176.117 0.046 0.000 1.144 48 I CA -0.543 60.805 61.300 0.079 0.000 1.038 48 I CB 2.107 40.242 38.000 0.225 0.000 1.244 48 I HN 0.050 nan 8.210 nan 0.000 0.420 49 K N 3.689 124.115 120.400 0.044 0.000 2.328 49 K HA 0.621 4.941 4.320 0.000 0.000 0.246 49 K C -0.988 175.746 176.600 0.222 0.000 0.955 49 K CA -0.738 55.563 56.287 0.024 0.000 0.817 49 K CB 0.747 33.078 32.500 -0.282 0.000 1.208 49 K HN 0.403 nan 8.250 nan 0.000 0.432 50 Y N 1.452 121.968 120.300 0.360 0.000 2.981 50 Y HA -0.264 4.286 4.550 0.000 0.000 0.204 50 Y C 1.241 177.226 175.900 0.142 0.000 1.265 50 Y CA 0.889 59.083 58.100 0.158 0.000 0.941 50 Y CB -2.291 36.247 38.460 0.129 0.000 1.254 50 Y HN 1.043 nan 8.280 nan 0.000 0.469 51 A N -1.333 121.593 122.820 0.175 0.000 2.066 51 A HA -0.413 3.907 4.320 0.000 0.000 0.231 51 A C 1.683 179.449 177.584 0.305 0.000 0.465 51 A CA 2.687 54.892 52.037 0.280 0.000 1.110 51 A CB -2.086 17.128 19.000 0.357 0.000 1.434 51 A HN 1.573 nan 8.150 nan 0.000 0.706 52 S N -1.007 114.840 115.700 0.245 0.000 2.787 52 S HA 0.397 4.867 4.470 0.000 0.000 0.255 52 S C -0.112 174.580 174.600 0.153 0.000 1.051 52 S CA 0.421 58.734 58.200 0.188 0.000 1.124 52 S CB 0.231 63.527 63.200 0.161 0.000 1.104 52 S HN 0.650 nan 8.310 nan 0.000 0.623 53 E N 3.650 123.951 120.200 0.168 0.000 2.089 53 E HA 0.361 4.711 4.350 0.000 0.000 0.284 53 E C -0.069 176.589 176.600 0.096 0.000 1.023 53 E CA -0.368 56.111 56.400 0.132 0.000 0.819 53 E CB 1.071 30.867 29.700 0.160 0.000 1.076 53 E HN 0.518 nan 8.360 nan 0.000 0.396 54 S N 2.948 118.694 115.700 0.076 0.000 2.559 54 S HA 0.077 4.547 4.470 0.000 0.000 0.282 54 S C 0.063 174.683 174.600 0.033 0.000 1.336 54 S CA -0.286 57.947 58.200 0.056 0.000 1.037 54 S CB 0.435 63.669 63.200 0.056 0.000 0.853 54 S HN 0.346 nan 8.310 nan 0.000 0.523 55 I N 2.269 122.845 120.570 0.010 0.000 2.474 55 I HA 0.358 4.528 4.170 0.000 0.000 0.294 55 I C 0.435 176.549 176.117 -0.005 0.000 1.005 55 I CA -0.078 61.215 61.300 -0.012 0.000 1.113 55 I CB 2.163 40.134 38.000 -0.049 0.000 1.289 55 I HN 0.942 nan 8.210 nan 0.000 0.436 56 S N 4.091 119.790 115.700 -0.002 0.000 2.580 56 S HA 0.627 5.097 4.470 0.000 0.000 0.274 56 S C 0.956 175.556 174.600 -0.000 0.000 1.329 56 S CA 0.298 58.501 58.200 0.005 0.000 1.036 56 S CB 1.175 64.380 63.200 0.008 0.000 0.919 56 S HN 1.341 nan 8.310 nan 0.000 0.515 57 G N 1.660 110.465 108.800 0.009 0.000 2.234 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 57 G C -0.161 174.747 174.900 0.012 0.000 0.997 57 G CA 0.032 45.137 45.100 0.008 0.000 0.623 57 G HN 0.773 nan 8.290 nan 0.000 0.514 58 I N 3.420 123.995 120.570 0.008 0.000 2.395 58 I HA 0.471 4.641 4.170 0.000 0.000 0.289 58 I C -1.608 174.578 176.117 0.114 0.000 1.023 58 I CA -2.506 58.802 61.300 0.013 0.000 1.350 58 I CB 1.001 38.958 38.000 -0.073 0.000 1.409 58 I HN -0.082 nan 8.210 nan 0.000 0.507 59 P HA 0.100 nan 4.420 nan 0.000 0.269 59 P C 0.517 177.961 177.300 0.240 0.000 1.209 59 P CA -0.186 63.047 63.100 0.220 0.000 0.776 59 P CB 0.429 32.283 31.700 0.256 0.000 0.876 60 S N 2.161 117.934 115.700 0.122 0.000 2.474 60 S HA -0.169 4.301 4.470 0.000 0.000 0.235 60 S C 1.298 175.931 174.600 0.054 0.000 0.997 60 S CA 0.449 58.701 58.200 0.088 0.000 0.949 60 S CB -0.657 62.572 63.200 0.048 0.000 0.766 60 S HN 0.494 nan 8.310 nan 0.000 0.517 61 R N 0.247 120.744 120.500 -0.004 0.000 2.339 61 R HA 0.272 4.612 4.340 0.000 0.000 0.199 61 R C -0.514 175.637 176.300 -0.249 0.000 1.018 61 R CA 0.195 56.213 56.100 -0.137 0.000 1.036 61 R CB -1.007 29.170 30.300 -0.204 0.000 0.899 61 R HN 0.383 nan 8.270 nan 0.000 0.473 62 F N 1.401 121.348 119.950 -0.006 0.000 2.405 62 F HA 0.392 4.919 4.527 0.000 0.000 0.355 62 F C 0.512 176.296 175.800 -0.027 0.000 1.121 62 F CA -0.489 57.499 58.000 -0.021 0.000 1.112 62 F CB 1.401 40.398 39.000 -0.004 0.000 1.126 62 F HN 0.088 nan 8.300 nan 0.000 0.481 63 S N 1.856 117.618 115.700 0.103 0.000 2.667 63 S HA 0.989 5.459 4.470 0.000 0.000 0.292 63 S C -0.581 174.029 174.600 0.016 0.000 1.126 63 S CA -0.830 57.407 58.200 0.062 0.000 0.881 63 S CB 2.004 65.224 63.200 0.033 0.000 1.132 63 S HN 0.864 nan 8.310 nan 0.000 0.492 64 G N -0.119 108.710 108.800 0.049 0.000 2.659 64 G HA2 0.699 4.659 3.960 0.000 0.000 0.296 64 G HA3 0.699 4.659 3.960 0.000 0.000 0.296 64 G C -0.990 173.994 174.900 0.140 0.000 1.369 64 G CA -0.334 44.805 45.100 0.064 0.000 0.937 64 G HN 1.602 nan 8.290 nan 0.000 0.485 65 S N -0.714 115.099 115.700 0.188 0.000 2.570 65 S HA 0.962 5.432 4.470 0.000 0.000 0.270 65 S C -0.258 174.491 174.600 0.249 0.000 1.149 65 S CA 0.173 58.483 58.200 0.183 0.000 0.837 65 S CB 1.873 65.133 63.200 0.100 0.000 1.124 65 S HN 2.668 nan 8.310 nan 0.000 0.465 66 G N 0.050 108.963 108.800 0.188 0.000 2.326 66 G HA2 0.451 4.411 3.960 0.000 0.000 0.413 66 G HA3 0.451 4.411 3.960 0.000 0.000 0.413 66 G C -0.945 173.984 174.900 0.049 0.000 1.444 66 G CA -0.124 45.004 45.100 0.046 0.000 1.002 66 G HN 1.599 nan 8.290 nan 0.000 0.649 67 S N -0.228 115.285 115.700 -0.312 0.000 2.561 67 S HA 0.733 5.203 4.470 0.000 0.000 0.292 67 S C 0.638 175.108 174.600 -0.217 0.000 1.107 67 S CA 1.295 59.448 58.200 -0.079 0.000 0.969 67 S CB 0.563 63.782 63.200 0.032 0.000 1.150 67 S HN 2.880 nan 8.310 nan 0.000 0.451 68 G N 3.172 111.932 108.800 -0.067 0.000 2.938 68 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 68 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 68 G C 0.888 175.778 174.900 -0.018 0.000 1.707 68 G CA 1.027 46.108 45.100 -0.032 0.000 1.299 68 G HN 1.581 nan 8.290 nan 0.000 0.515 69 T N -2.088 112.360 114.554 -0.177 0.000 2.990 69 T HA 0.398 4.748 4.350 0.000 0.000 0.249 69 T C 0.071 174.629 174.700 -0.236 0.000 1.039 69 T CA 1.280 63.345 62.100 -0.059 0.000 1.036 69 T CB 0.669 69.529 68.868 -0.013 0.000 0.994 69 T HN 0.337 nan 8.240 nan 0.000 0.489 70 D N 1.255 121.281 120.400 -0.624 0.000 2.453 70 D HA 0.558 5.198 4.640 0.000 0.000 0.238 70 D C -1.311 174.601 176.300 -0.645 0.000 1.088 70 D CA -0.417 53.323 54.000 -0.432 0.000 0.854 70 D CB 0.888 41.560 40.800 -0.212 0.000 1.076 70 D HN 0.265 nan 8.370 nan 0.000 0.533 71 F N 0.173 120.220 119.950 0.161 0.000 2.579 71 F HA 0.591 5.118 4.527 -0.000 0.000 0.324 71 F C 0.589 176.608 175.800 0.365 0.000 1.058 71 F CA -0.719 57.436 58.000 0.259 0.000 0.944 71 F CB 2.141 41.312 39.000 0.285 0.000 1.245 71 F HN -0.149 nan 8.300 nan 0.000 0.477 72 T N 2.786 117.660 114.554 0.533 0.000 3.143 72 T HA 0.383 4.733 4.350 0.000 0.000 0.312 72 T C -1.468 173.229 174.700 -0.006 0.000 0.986 72 T CA -0.419 61.835 62.100 0.257 0.000 1.024 72 T CB 1.380 70.325 68.868 0.128 0.000 1.030 72 T HN 0.460 nan 8.240 nan 0.000 0.448 73 L N 3.025 123.958 121.223 -0.484 0.000 2.312 73 L HA 0.791 5.131 4.340 0.000 0.000 0.281 73 L C -0.291 176.459 176.870 -0.200 0.000 1.070 73 L CA 0.459 54.862 54.840 -0.728 0.000 0.805 73 L CB 1.107 42.207 42.059 -1.597 0.000 1.174 73 L HN 0.606 nan 8.230 nan 0.000 0.434 74 S N 5.233 120.859 115.700 -0.123 0.000 2.568 74 S HA 0.745 5.215 4.470 0.000 0.000 0.293 74 S C -0.769 173.767 174.600 -0.106 0.000 1.089 74 S CA -0.484 57.664 58.200 -0.086 0.000 0.945 74 S CB 1.486 64.638 63.200 -0.080 0.000 1.077 74 S HN 0.522 nan 8.310 nan 0.000 0.485 75 I N 2.769 123.236 120.570 -0.172 0.000 2.500 75 I HA 0.337 4.507 4.170 0.000 0.000 0.286 75 I C -0.920 175.065 176.117 -0.220 0.000 1.063 75 I CA -0.803 60.327 61.300 -0.284 0.000 1.062 75 I CB 1.895 39.689 38.000 -0.344 0.000 1.223 75 I HN 0.440 nan 8.210 nan 0.000 0.435 76 N N 2.933 121.515 118.700 -0.196 0.000 2.483 76 N HA 0.155 4.895 4.740 0.000 0.000 0.269 76 N C 0.137 175.555 175.510 -0.154 0.000 1.209 76 N CA -0.020 52.943 53.050 -0.146 0.000 0.969 76 N CB 0.737 39.159 38.487 -0.108 0.000 1.173 76 N HN 0.688 nan 8.380 nan 0.000 0.475 77 S N -0.722 114.909 115.700 -0.115 0.000 3.995 77 S HA -0.154 4.316 4.470 0.000 0.000 0.195 77 S C -0.066 174.461 174.600 -0.123 0.000 0.580 77 S CA -0.342 57.797 58.200 -0.102 0.000 1.355 77 S CB -1.872 61.282 63.200 -0.077 0.000 1.717 77 S HN 0.427 nan 8.310 nan 0.000 0.343 78 V N 2.147 121.987 119.914 -0.123 0.000 2.617 78 V HA 0.293 4.413 4.120 0.000 0.000 0.304 78 V C 1.081 177.133 176.094 -0.070 0.000 1.040 78 V CA -0.101 62.132 62.300 -0.110 0.000 1.149 78 V CB -0.017 31.753 31.823 -0.088 0.000 0.914 78 V HN 0.843 nan 8.190 nan 0.000 0.487 79 E N 2.685 122.856 120.200 -0.049 0.000 2.504 79 E HA 0.323 4.673 4.350 0.000 0.000 0.253 79 E C 1.111 177.713 176.600 0.004 0.000 1.151 79 E CA 0.212 56.600 56.400 -0.020 0.000 0.972 79 E CB 1.534 31.233 29.700 -0.001 0.000 1.247 79 E HN 0.870 nan 8.360 nan 0.000 0.519 80 S N -0.408 115.295 115.700 0.004 0.000 2.524 80 S HA -0.044 4.426 4.470 0.000 0.000 0.216 80 S C 0.997 175.614 174.600 0.028 0.000 0.987 80 S CA 0.469 58.670 58.200 0.002 0.000 0.909 80 S CB -0.121 63.066 63.200 -0.022 0.000 0.781 80 S HN 0.496 nan 8.310 nan 0.000 0.521 81 E N 0.330 120.559 120.200 0.049 0.000 2.444 81 E HA 0.214 4.564 4.350 0.000 0.000 0.191 81 E C 0.161 176.844 176.600 0.139 0.000 1.041 81 E CA -0.056 56.388 56.400 0.073 0.000 0.883 81 E CB -0.038 29.700 29.700 0.062 0.000 1.024 81 E HN 0.286 nan 8.360 nan 0.000 0.470 82 D N 0.914 121.413 120.400 0.166 0.000 2.340 82 D HA 0.087 4.727 4.640 0.000 0.000 0.220 82 D C 0.134 176.629 176.300 0.325 0.000 1.039 82 D CA 0.101 54.279 54.000 0.298 0.000 0.866 82 D CB 0.155 41.087 40.800 0.220 0.000 0.913 82 D HN 0.332 nan 8.370 nan 0.000 0.523 83 I N 1.563 122.246 120.570 0.188 0.000 2.574 83 I HA 0.162 4.332 4.170 0.000 0.000 0.291 83 I C 0.563 176.755 176.117 0.125 0.000 1.131 83 I CA 0.111 61.508 61.300 0.162 0.000 1.352 83 I CB -0.005 38.041 38.000 0.077 0.000 1.431 83 I HN -0.090 nan 8.210 nan 0.000 0.543 84 A N 5.915 128.825 122.820 0.150 0.000 2.493 84 A HA 0.498 4.818 4.320 0.000 0.000 0.300 84 A C -1.565 175.966 177.584 -0.088 0.000 1.152 84 A CA -0.844 51.153 52.037 -0.067 0.000 0.643 84 A CB 1.149 19.957 19.000 -0.319 0.000 1.316 84 A HN 0.470 nan 8.150 nan 0.000 0.469 85 D N 0.113 120.373 120.400 -0.233 0.000 2.175 85 D HA 0.553 5.193 4.640 0.000 0.000 0.248 85 D C -1.491 174.436 176.300 -0.620 0.000 1.047 85 D CA 0.667 54.496 54.000 -0.285 0.000 0.883 85 D CB 1.109 41.748 40.800 -0.268 0.000 1.180 85 D HN 0.357 nan 8.370 nan 0.000 0.438 86 Y N 0.896 120.954 120.300 -0.403 0.000 2.364 86 Y HA 0.342 4.892 4.550 0.000 0.000 0.340 86 Y C -0.425 175.273 175.900 -0.337 0.000 0.975 86 Y CA -0.787 57.111 58.100 -0.337 0.000 1.089 86 Y CB 1.207 39.260 38.460 -0.678 0.000 1.192 86 Y HN 0.245 nan 8.280 nan 0.000 0.454 87 Y N 1.507 122.003 120.300 0.327 0.000 2.485 87 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 87 Y C 0.163 176.212 175.900 0.248 0.000 0.998 87 Y CA -1.245 57.024 58.100 0.282 0.000 1.059 87 Y CB 1.491 40.062 38.460 0.185 0.000 1.234 87 Y HN 0.749 nan 8.280 nan 0.000 0.461 88 c N 1.013 119.647 118.600 0.056 0.000 2.401 88 c HA 0.838 5.408 4.570 0.000 0.000 0.356 88 c C -0.648 173.336 174.090 -0.177 0.000 1.192 88 c CA -0.666 55.370 56.329 -0.488 0.000 2.028 88 c CB 1.369 43.199 42.510 -1.134 0.000 2.344 88 c HN 0.912 nan 8.230 nan 0.000 0.525 89 Q N 0.911 120.486 119.800 -0.375 0.000 2.379 89 Q HA 0.569 4.909 4.340 0.000 0.000 0.278 89 Q C -1.524 174.121 176.000 -0.593 0.000 1.068 89 Q CA -0.189 55.319 55.803 -0.491 0.000 0.816 89 Q CB 2.351 30.816 28.738 -0.455 0.000 1.387 89 Q HN 0.938 nan 8.270 nan 0.000 0.413 90 Q N 1.275 120.744 119.800 -0.553 0.000 2.301 90 Q HA 0.449 4.789 4.340 0.000 0.000 0.267 90 Q C -0.952 174.790 176.000 -0.429 0.000 1.035 90 Q CA -0.420 55.085 55.803 -0.497 0.000 0.856 90 Q CB 1.404 29.929 28.738 -0.355 0.000 1.337 90 Q HN 0.631 nan 8.270 nan 0.000 0.450 91 N N -0.006 118.471 118.700 -0.372 0.000 2.193 91 N HA 0.052 4.792 4.740 0.000 0.000 0.210 91 N C 0.303 175.755 175.510 -0.096 0.000 1.215 91 N CA 0.215 53.121 53.050 -0.239 0.000 0.901 91 N CB 0.383 38.698 38.487 -0.288 0.000 1.060 91 N HN 0.751 nan 8.380 nan 0.000 0.508 92 N N 0.178 118.820 118.700 -0.097 0.000 2.173 92 N HA -0.015 4.725 4.740 0.000 0.000 0.184 92 N C -0.685 174.831 175.510 0.009 0.000 1.025 92 N CA 0.855 53.892 53.050 -0.022 0.000 0.852 92 N CB 0.083 38.557 38.487 -0.022 0.000 0.998 92 N HN 0.108 nan 8.380 nan 0.000 0.427 93 N N 0.014 118.708 118.700 -0.009 0.000 2.400 93 N HA 0.093 4.833 4.740 0.000 0.000 0.288 93 N C -1.279 174.276 175.510 0.076 0.000 1.024 93 N CA -0.513 52.566 53.050 0.048 0.000 0.894 93 N CB 0.684 39.188 38.487 0.030 0.000 1.173 93 N HN 0.197 nan 8.380 nan 0.000 0.487 94 W N 4.737 126.017 121.300 -0.034 0.000 2.264 94 W HA 0.206 4.866 4.660 0.000 0.000 0.331 94 W C -1.785 174.714 176.519 -0.033 0.000 1.364 94 W CA -0.580 56.746 57.345 -0.032 0.000 1.253 94 W CB 0.232 29.680 29.460 -0.019 0.000 1.215 94 W HN 0.436 nan 8.180 nan 0.000 0.561 95 P HA 0.240 nan 4.420 nan 0.000 0.281 95 P C -0.351 176.668 177.300 -0.468 0.000 1.264 95 P CA -0.434 62.068 63.100 -0.998 0.000 0.824 95 P CB 0.746 31.776 31.700 -1.117 0.000 1.092 96 T N -1.474 112.844 114.554 -0.395 0.000 2.906 96 T HA 0.278 4.628 4.350 0.000 0.000 0.320 96 T C 0.038 174.501 174.700 -0.395 0.000 1.088 96 T CA 0.103 61.985 62.100 -0.363 0.000 1.120 96 T CB -0.314 68.346 68.868 -0.348 0.000 1.000 96 T HN 0.475 nan 8.240 nan 0.000 0.550 97 T N 1.579 115.838 114.554 -0.491 0.000 2.982 97 T HA 0.545 4.895 4.350 0.000 0.000 0.321 97 T C -1.348 173.052 174.700 -0.499 0.000 1.229 97 T CA -0.532 61.356 62.100 -0.354 0.000 1.044 97 T CB 0.768 69.506 68.868 -0.217 0.000 1.184 97 T HN 0.542 nan 8.240 nan 0.000 0.477 98 F N 0.880 120.741 119.950 -0.148 0.000 2.507 98 F HA 0.686 5.213 4.527 0.000 0.000 0.327 98 F C 1.234 176.995 175.800 -0.065 0.000 1.068 98 F CA -0.585 57.337 58.000 -0.129 0.000 0.965 98 F CB 1.302 40.186 39.000 -0.193 0.000 1.192 98 F HN 0.680 nan 8.300 nan 0.000 0.476 99 G N 0.082 108.988 108.800 0.176 0.000 2.616 99 G HA2 0.413 4.373 3.960 0.000 0.000 0.268 99 G HA3 0.413 4.373 3.960 0.000 0.000 0.268 99 G C 0.508 175.573 174.900 0.276 0.000 1.213 99 G CA -0.105 45.095 45.100 0.166 0.000 0.926 99 G HN 0.865 nan 8.290 nan 0.000 0.523 100 A N -1.140 121.813 122.820 0.221 0.000 2.132 100 A HA 0.568 4.888 4.320 0.000 0.000 0.213 100 A C 1.367 179.123 177.584 0.287 0.000 1.154 100 A CA 1.375 53.552 52.037 0.233 0.000 0.753 100 A CB -0.626 18.459 19.000 0.142 0.000 0.826 100 A HN 2.506 nan 8.150 nan 0.000 0.469 101 G N -2.176 106.718 108.800 0.157 0.000 2.674 101 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 101 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 101 G C -0.591 174.286 174.900 -0.040 0.000 1.195 101 G CA -0.395 44.562 45.100 -0.239 0.000 0.776 101 G HN 0.515 nan 8.290 nan 0.000 0.654 102 T N 1.527 116.082 114.554 0.001 0.000 2.829 102 T HA 0.619 4.969 4.350 0.000 0.000 0.280 102 T C 0.109 174.932 174.700 0.205 0.000 0.999 102 T CA -0.519 61.692 62.100 0.185 0.000 0.983 102 T CB 1.754 70.868 68.868 0.410 0.000 0.968 102 T HN 0.735 nan 8.240 nan 0.000 0.446 103 K N 2.799 123.321 120.400 0.203 0.000 2.211 103 K HA 0.546 4.866 4.320 0.000 0.000 0.275 103 K C -1.137 175.643 176.600 0.299 0.000 1.024 103 K CA -0.949 55.464 56.287 0.209 0.000 0.887 103 K CB 0.521 33.106 32.500 0.143 0.000 1.084 103 K HN 0.400 nan 8.250 nan 0.000 0.463 104 L N 3.418 124.871 121.223 0.384 0.000 2.275 104 L HA 0.473 4.813 4.340 0.000 0.000 0.288 104 L C -0.696 176.316 176.870 0.237 0.000 1.046 104 L CA 0.226 55.279 54.840 0.356 0.000 0.805 104 L CB 1.022 43.397 42.059 0.527 0.000 1.193 104 L HN 0.821 nan 8.230 nan 0.000 0.426 105 E N 5.265 125.570 120.200 0.175 0.000 2.222 105 E HA 0.356 4.706 4.350 0.000 0.000 0.267 105 E C -1.545 175.129 176.600 0.123 0.000 0.884 105 E CA -0.781 55.724 56.400 0.174 0.000 0.764 105 E CB 1.450 31.290 29.700 0.234 0.000 1.169 105 E HN 0.711 nan 8.360 nan 0.000 0.413 106 L N 4.576 125.846 121.223 0.080 0.000 2.313 106 L HA 0.294 4.634 4.340 0.000 0.000 0.282 106 L C 0.670 177.515 176.870 -0.042 0.000 1.092 106 L CA -0.288 54.551 54.840 -0.001 0.000 0.831 106 L CB 0.716 42.739 42.059 -0.061 0.000 1.159 106 L HN 0.431 nan 8.230 nan 0.000 0.442 107 K N 4.055 124.446 120.400 -0.015 0.000 2.180 107 K HA 0.444 4.764 4.320 0.000 0.000 0.251 107 K C -0.197 176.254 176.600 -0.249 0.000 1.014 107 K CA -0.368 55.907 56.287 -0.020 0.000 0.913 107 K CB 1.033 33.573 32.500 0.066 0.000 1.008 107 K HN 0.512 nan 8.250 nan 0.000 0.490 108 R N 0.070 120.368 120.500 -0.337 0.000 2.728 108 R HA 0.080 4.420 4.340 0.000 0.000 0.274 108 R C -1.228 175.010 176.300 -0.105 0.000 1.032 108 R CA -0.476 55.402 56.100 -0.370 0.000 0.866 108 R CB 1.397 31.213 30.300 -0.807 0.000 1.263 108 R HN 0.857 nan 8.270 nan 0.000 0.475 109 T N -0.264 114.274 114.554 -0.026 0.000 2.926 109 T HA 0.211 4.561 4.350 0.000 0.000 0.307 109 T C 0.644 175.464 174.700 0.200 0.000 1.059 109 T CA -0.655 61.496 62.100 0.085 0.000 1.122 109 T CB 0.842 69.742 68.868 0.054 0.000 0.972 109 T HN 0.264 nan 8.240 nan 0.000 0.545 110 V N 2.080 122.137 119.914 0.239 0.000 2.584 110 V HA 0.354 4.474 4.120 0.000 0.000 0.303 110 V C 0.809 177.060 176.094 0.262 0.000 1.035 110 V CA 0.351 62.825 62.300 0.290 0.000 1.172 110 V CB -0.665 31.267 31.823 0.182 0.000 0.896 110 V HN 1.222 nan 8.190 nan 0.000 0.486 111 A N 5.124 128.148 122.820 0.340 0.000 2.340 111 A HA 0.800 5.120 4.320 0.000 0.000 0.297 111 A C 0.164 177.897 177.584 0.249 0.000 1.195 111 A CA -0.167 52.019 52.037 0.248 0.000 0.769 111 A CB 1.006 20.133 19.000 0.210 0.000 1.163 111 A HN 1.361 nan 8.150 nan 0.000 0.472 112 A N 4.622 127.538 122.820 0.161 0.000 2.498 112 A HA 0.584 4.904 4.320 0.000 0.000 0.239 112 A C -2.125 175.461 177.584 0.004 0.000 1.068 112 A CA -0.907 51.162 52.037 0.053 0.000 0.766 112 A CB -0.415 18.618 19.000 0.055 0.000 1.003 112 A HN 0.603 nan 8.150 nan 0.000 0.497 113 P HA 0.143 nan 4.420 nan 0.000 0.271 113 P C -0.502 176.771 177.300 -0.046 0.000 1.216 113 P CA -0.047 63.021 63.100 -0.053 0.000 0.771 113 P CB 0.793 32.282 31.700 -0.353 0.000 0.864 114 S N 1.881 117.608 115.700 0.045 0.000 2.465 114 S HA 0.369 4.839 4.470 0.000 0.000 0.279 114 S C 0.318 174.796 174.600 -0.204 0.000 1.201 114 S CA -0.775 57.381 58.200 -0.074 0.000 1.053 114 S CB 0.368 63.629 63.200 0.101 0.000 0.953 114 S HN 0.240 nan 8.310 nan 0.000 0.488 115 V N 3.626 123.241 119.914 -0.498 0.000 2.481 115 V HA 0.618 4.738 4.120 0.000 0.000 0.286 115 V C -0.723 174.906 176.094 -0.775 0.000 1.042 115 V CA -0.609 61.448 62.300 -0.405 0.000 0.928 115 V CB 0.204 31.862 31.823 -0.275 0.000 0.986 115 V HN 0.841 nan 8.190 nan 0.000 0.462 116 F N 3.926 123.861 119.950 -0.024 0.000 2.588 116 F HA 0.618 5.145 4.527 0.000 0.000 0.314 116 F C -0.428 175.292 175.800 -0.134 0.000 1.134 116 F CA -0.461 57.468 58.000 -0.119 0.000 0.961 116 F CB 1.846 40.799 39.000 -0.079 0.000 1.239 116 F HN 0.351 nan 8.300 nan 0.000 0.448 117 I N 3.107 123.620 120.570 -0.096 0.000 2.474 117 I HA 0.608 4.778 4.170 0.000 0.000 0.294 117 I C -1.703 174.283 176.117 -0.219 0.000 1.005 117 I CA -0.639 60.693 61.300 0.053 0.000 1.113 117 I CB 1.141 39.294 38.000 0.255 0.000 1.289 117 I HN 0.484 nan 8.210 nan 0.000 0.436 118 F N 8.247 128.272 119.950 0.124 0.000 2.500 118 F HA 0.489 5.016 4.527 0.000 0.000 0.349 118 F C -2.045 173.597 175.800 -0.264 0.000 1.127 118 F CA -2.130 55.833 58.000 -0.062 0.000 0.998 118 F CB 0.982 39.971 39.000 -0.017 0.000 1.237 118 F HN 0.289 nan 8.300 nan 0.000 0.439 119 P HA -0.004 nan 4.420 nan 0.000 0.269 119 P C -2.498 174.616 177.300 -0.310 0.000 1.211 119 P CA -0.896 61.809 63.100 -0.658 0.000 0.781 119 P CB -0.271 31.022 31.700 -0.677 0.000 0.877 120 P HA -0.025 nan 4.420 nan 0.000 0.265 120 P C 0.381 177.568 177.300 -0.188 0.000 1.193 120 P CA 0.291 63.200 63.100 -0.318 0.000 0.765 120 P CB 0.133 31.532 31.700 -0.502 0.000 0.823 121 S N 2.332 117.956 115.700 -0.127 0.000 2.572 121 S HA -0.002 4.468 4.470 0.000 0.000 0.267 121 S C 0.330 174.893 174.600 -0.061 0.000 1.361 121 S CA -0.368 57.785 58.200 -0.078 0.000 1.009 121 S CB -0.106 63.052 63.200 -0.069 0.000 0.888 121 S HN 0.386 nan 8.310 nan 0.000 0.553 122 D N 1.379 121.759 120.400 -0.033 0.000 2.515 122 D HA 0.008 4.648 4.640 0.000 0.000 0.232 122 D C 1.368 177.654 176.300 -0.023 0.000 1.157 122 D CA 1.611 55.601 54.000 -0.017 0.000 0.871 122 D CB 0.224 41.017 40.800 -0.010 0.000 1.200 122 D HN 0.927 nan 8.370 nan 0.000 0.466 123 E N 0.932 121.124 120.200 -0.013 0.000 4.363 123 E HA -0.415 3.935 4.350 0.000 0.000 0.168 123 E C 1.167 177.753 176.600 -0.022 0.000 1.142 123 E CA 1.476 57.867 56.400 -0.015 0.000 2.522 123 E CB -1.314 28.375 29.700 -0.017 0.000 1.706 123 E HN 0.603 nan 8.360 nan 0.000 0.510 124 Q N 1.080 120.856 119.800 -0.039 0.000 2.182 124 Q HA -0.233 4.107 4.340 0.000 0.000 0.213 124 Q C 2.498 178.471 176.000 -0.044 0.000 1.000 124 Q CA 2.648 58.420 55.803 -0.051 0.000 0.889 124 Q CB -0.189 28.502 28.738 -0.079 0.000 0.932 124 Q HN 0.582 nan 8.270 nan 0.000 0.415 125 L N 0.696 121.895 121.223 -0.039 0.000 1.943 125 L HA -0.245 4.095 4.340 0.000 0.000 0.215 125 L C 2.854 179.727 176.870 0.005 0.000 1.074 125 L CA 2.788 57.622 54.840 -0.010 0.000 0.759 125 L CB -0.758 41.317 42.059 0.027 0.000 0.888 125 L HN 0.209 nan 8.230 nan 0.000 0.433 126 K N -0.553 119.852 120.400 0.009 0.000 2.519 126 K HA -0.096 4.224 4.320 0.000 0.000 0.196 126 K C 1.890 178.492 176.600 0.002 0.000 1.041 126 K CA 1.419 57.712 56.287 0.010 0.000 0.954 126 K CB -1.211 31.295 32.500 0.010 0.000 0.774 126 K HN 0.604 nan 8.250 nan 0.000 0.480 127 S N -2.652 113.044 115.700 -0.006 0.000 2.577 127 S HA 0.447 4.917 4.470 0.000 0.000 0.219 127 S C 1.573 176.166 174.600 -0.011 0.000 0.962 127 S CA 0.763 58.957 58.200 -0.010 0.000 0.921 127 S CB 0.148 63.338 63.200 -0.017 0.000 0.789 127 S HN 1.298 nan 8.310 nan 0.000 0.497 128 G N 0.489 109.285 108.800 -0.007 0.000 2.905 128 G HA2 -0.120 3.840 3.960 0.000 0.000 0.199 128 G HA3 -0.120 3.840 3.960 0.000 0.000 0.199 128 G C 0.107 175.002 174.900 -0.008 0.000 1.370 128 G CA -0.058 45.039 45.100 -0.005 0.000 0.966 128 G HN 0.631 nan 8.290 nan 0.000 0.522 129 T N 1.173 115.712 114.554 -0.026 0.000 2.940 129 T HA 0.775 5.125 4.350 0.000 0.000 0.288 129 T C -0.119 174.533 174.700 -0.078 0.000 1.033 129 T CA 0.465 62.540 62.100 -0.042 0.000 1.033 129 T CB 1.914 70.754 68.868 -0.047 0.000 1.079 129 T HN 1.472 nan 8.240 nan 0.000 0.496 130 A N 1.331 124.081 122.820 -0.118 0.000 2.331 130 A HA 0.724 5.044 4.320 0.000 0.000 0.320 130 A C -0.157 177.287 177.584 -0.234 0.000 1.138 130 A CA -0.624 51.276 52.037 -0.229 0.000 0.790 130 A CB 0.995 19.766 19.000 -0.382 0.000 1.206 130 A HN 0.627 nan 8.150 nan 0.000 0.470 131 S N 0.902 116.463 115.700 -0.232 0.000 2.449 131 S HA 0.573 5.043 4.470 0.000 0.000 0.310 131 S C -0.412 174.055 174.600 -0.223 0.000 1.096 131 S CA -0.403 57.678 58.200 -0.198 0.000 1.095 131 S CB 1.154 64.278 63.200 -0.128 0.000 1.007 131 S HN 0.612 nan 8.310 nan 0.000 0.474 132 V N 4.117 123.892 119.914 -0.231 0.000 2.513 132 V HA 0.616 4.736 4.120 0.000 0.000 0.299 132 V C -0.475 175.653 176.094 0.057 0.000 1.035 132 V CA -0.704 61.506 62.300 -0.150 0.000 0.889 132 V CB 1.695 33.354 31.823 -0.274 0.000 0.988 132 V HN 0.618 nan 8.190 nan 0.000 0.440 133 V N 3.248 123.336 119.914 0.290 0.000 2.483 133 V HA 0.385 4.505 4.120 0.000 0.000 0.297 133 V C -0.229 176.222 176.094 0.595 0.000 1.027 133 V CA -0.457 62.083 62.300 0.399 0.000 0.855 133 V CB 1.707 33.647 31.823 0.195 0.000 0.995 133 V HN 1.012 nan 8.190 nan 0.000 0.424 134 c N 6.010 124.948 118.600 0.564 0.000 2.366 134 c HA 0.853 5.423 4.570 0.000 0.000 0.345 134 c C -0.337 173.929 174.090 0.293 0.000 1.209 134 c CA -0.427 56.097 56.329 0.325 0.000 2.050 134 c CB 0.947 43.431 42.510 -0.044 0.000 2.359 134 c HN 0.834 nan 8.230 nan 0.000 0.527 135 L N 5.953 127.366 121.223 0.317 0.000 2.409 135 L HA 0.682 5.022 4.340 0.000 0.000 0.272 135 L C -1.381 175.660 176.870 0.285 0.000 0.980 135 L CA -0.104 54.930 54.840 0.322 0.000 0.826 135 L CB 1.249 43.559 42.059 0.420 0.000 1.268 135 L HN 0.602 nan 8.230 nan 0.000 0.407 136 L N 5.275 126.628 121.223 0.217 0.000 2.276 136 L HA 0.504 4.844 4.340 0.000 0.000 0.286 136 L C -0.075 177.022 176.870 0.378 0.000 1.024 136 L CA -0.270 54.669 54.840 0.164 0.000 0.826 136 L CB 1.264 43.234 42.059 -0.148 0.000 1.211 136 L HN 0.710 nan 8.230 nan 0.000 0.422 137 N N 3.062 121.989 118.700 0.377 0.000 2.473 137 N HA 0.176 4.916 4.740 0.000 0.000 0.291 137 N C -0.530 175.176 175.510 0.326 0.000 1.083 137 N CA -0.692 52.566 53.050 0.346 0.000 0.951 137 N CB 0.746 39.428 38.487 0.326 0.000 1.164 137 N HN 0.556 nan 8.380 nan 0.000 0.480 138 N N 1.981 120.807 118.700 0.209 0.000 2.650 138 N HA -0.227 4.513 4.740 0.000 0.000 0.272 138 N C -1.281 174.333 175.510 0.173 0.000 1.058 138 N CA 1.025 54.139 53.050 0.106 0.000 0.765 138 N CB -1.364 37.179 38.487 0.092 0.000 0.902 138 N HN 0.406 nan 8.380 nan 0.000 0.551 139 F N -1.416 118.597 119.950 0.104 0.000 2.594 139 F HA 0.847 5.374 4.527 0.000 0.000 0.335 139 F C -0.286 175.702 175.800 0.314 0.000 1.058 139 F CA -1.431 56.616 58.000 0.079 0.000 0.981 139 F CB 1.431 40.304 39.000 -0.211 0.000 1.289 139 F HN 0.061 nan 8.300 nan 0.000 0.490 140 Y N 1.630 122.166 120.300 0.394 0.000 2.480 140 Y HA 0.483 5.033 4.550 0.000 0.000 0.329 140 Y C -2.974 173.199 175.900 0.456 0.000 1.127 140 Y CA -2.238 56.093 58.100 0.385 0.000 1.037 140 Y CB 2.336 40.919 38.460 0.206 0.000 1.320 140 Y HN 0.502 nan 8.280 nan 0.000 0.446 141 P HA 0.200 nan 4.420 nan 0.000 0.277 141 P C 0.050 177.307 177.300 -0.072 0.000 1.276 141 P CA -0.107 62.501 63.100 -0.821 0.000 0.788 141 P CB 1.086 32.386 31.700 -0.667 0.000 1.114 142 R N -0.053 120.277 120.500 -0.283 0.000 2.148 142 R HA -0.067 4.273 4.340 0.000 0.000 0.223 142 R C 0.854 177.182 176.300 0.048 0.000 1.088 142 R CA 0.570 56.490 56.100 -0.299 0.000 0.985 142 R CB -0.187 29.606 30.300 -0.846 0.000 0.880 142 R HN 0.508 nan 8.270 nan 0.000 0.451 143 E N 0.852 121.033 120.200 -0.032 0.000 2.341 143 E HA 0.123 4.473 4.350 0.000 0.000 0.256 143 E C -1.558 175.073 176.600 0.052 0.000 1.125 143 E CA -0.132 56.256 56.400 -0.021 0.000 0.939 143 E CB 0.615 30.262 29.700 -0.088 0.000 0.991 143 E HN 0.363 nan 8.360 nan 0.000 0.458 144 A N 5.185 128.030 122.820 0.042 0.000 2.393 144 A HA 0.445 4.765 4.320 0.000 0.000 0.306 144 A C -0.959 176.587 177.584 -0.063 0.000 1.050 144 A CA -0.834 51.182 52.037 -0.035 0.000 0.724 144 A CB 1.447 20.271 19.000 -0.293 0.000 1.248 144 A HN 0.604 nan 8.150 nan 0.000 0.424 145 K N 1.340 121.696 120.400 -0.075 0.000 2.182 145 K HA 0.673 4.993 4.320 0.000 0.000 0.262 145 K C -1.506 175.030 176.600 -0.107 0.000 0.957 145 K CA -0.403 55.841 56.287 -0.071 0.000 0.842 145 K CB 1.655 34.122 32.500 -0.054 0.000 1.099 145 K HN 0.438 nan 8.250 nan 0.000 0.438 146 V N 4.560 124.414 119.914 -0.100 0.000 2.482 146 V HA 0.261 4.381 4.120 0.000 0.000 0.295 146 V C -0.899 175.111 176.094 -0.140 0.000 1.026 146 V CA -0.793 61.407 62.300 -0.166 0.000 0.856 146 V CB 1.623 33.334 31.823 -0.186 0.000 1.001 146 V HN 0.802 nan 8.190 nan 0.000 0.424 147 Q N 3.074 122.772 119.800 -0.170 0.000 2.309 147 Q HA 0.485 4.825 4.340 0.000 0.000 0.264 147 Q C -1.541 174.374 176.000 -0.142 0.000 1.008 147 Q CA -0.524 55.232 55.803 -0.079 0.000 0.853 147 Q CB 2.821 31.540 28.738 -0.031 0.000 1.314 147 Q HN 0.703 nan 8.270 nan 0.000 0.448 148 W N 2.495 123.803 121.300 0.013 0.000 2.349 148 W HA 0.353 5.013 4.660 0.000 0.000 0.309 148 W C -0.227 176.286 176.519 -0.009 0.000 1.083 148 W CA -0.529 56.829 57.345 0.022 0.000 1.224 148 W CB 1.073 30.563 29.460 0.050 0.000 1.256 148 W HN 0.182 nan 8.180 nan 0.000 0.461 149 K N 3.084 123.604 120.400 0.200 0.000 2.235 149 K HA 0.533 4.853 4.320 0.000 0.000 0.266 149 K C -0.925 175.687 176.600 0.021 0.000 0.980 149 K CA -0.959 55.372 56.287 0.074 0.000 0.849 149 K CB 2.144 34.650 32.500 0.010 0.000 1.098 149 K HN 0.140 nan 8.250 nan 0.000 0.445 150 V N 3.923 123.784 119.914 -0.088 0.000 2.284 150 V HA 0.057 4.177 4.120 0.000 0.000 0.274 150 V C 0.174 176.124 176.094 -0.239 0.000 1.023 150 V CA -0.311 61.795 62.300 -0.324 0.000 0.808 150 V CB 0.575 32.116 31.823 -0.469 0.000 1.035 150 V HN 0.907 nan 8.190 nan 0.000 0.445 151 D N 3.395 123.667 120.400 -0.214 0.000 2.978 151 D HA -0.213 4.427 4.640 0.000 0.000 0.205 151 D C 0.858 177.124 176.300 -0.057 0.000 1.093 151 D CA 1.509 55.451 54.000 -0.097 0.000 1.006 151 D CB -0.514 40.283 40.800 -0.005 0.000 1.116 151 D HN 0.860 nan 8.370 nan 0.000 0.419 152 N N -2.573 116.090 118.700 -0.061 0.000 3.049 152 N HA -0.134 4.606 4.740 0.000 0.000 0.226 152 N C -0.043 175.456 175.510 -0.018 0.000 0.952 152 N CA 0.932 53.962 53.050 -0.034 0.000 0.986 152 N CB -1.402 37.067 38.487 -0.030 0.000 1.073 152 N HN 0.439 nan 8.380 nan 0.000 0.553 153 A N 1.077 123.887 122.820 -0.017 0.000 2.309 153 A HA 0.564 4.884 4.320 0.000 0.000 0.290 153 A C 0.654 178.240 177.584 0.003 0.000 1.206 153 A CA -0.271 51.764 52.037 -0.004 0.000 0.850 153 A CB 0.291 19.293 19.000 0.003 0.000 1.118 153 A HN 0.206 nan 8.150 nan 0.000 0.523 154 L N 2.531 123.764 121.223 0.017 0.000 2.485 154 L HA 0.085 4.425 4.340 0.000 0.000 0.275 154 L C 0.789 177.688 176.870 0.048 0.000 1.207 154 L CA 0.771 55.634 54.840 0.040 0.000 0.855 154 L CB 0.155 42.233 42.059 0.031 0.000 1.114 154 L HN 0.614 nan 8.230 nan 0.000 0.485 155 Q N 1.745 121.598 119.800 0.088 0.000 2.226 155 Q HA 0.654 4.994 4.340 0.000 0.000 0.256 155 Q C -0.859 175.188 176.000 0.077 0.000 0.962 155 Q CA -0.439 55.410 55.803 0.076 0.000 0.887 155 Q CB 2.110 30.906 28.738 0.097 0.000 1.282 155 Q HN 0.640 nan 8.270 nan 0.000 0.449 156 S N -0.904 114.825 115.700 0.048 0.000 2.543 156 S HA 0.545 5.015 4.470 0.000 0.000 0.271 156 S C 0.122 174.740 174.600 0.030 0.000 1.148 156 S CA -0.069 58.158 58.200 0.045 0.000 0.914 156 S CB 1.709 64.931 63.200 0.036 0.000 1.096 156 S HN 0.867 nan 8.310 nan 0.000 0.471 157 G N 2.533 111.353 108.800 0.034 0.000 2.203 157 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 157 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 157 G C 0.130 175.036 174.900 0.010 0.000 1.012 157 G CA 0.694 45.807 45.100 0.023 0.000 0.749 157 G HN 0.844 nan 8.290 nan 0.000 0.512 158 N N -0.670 118.032 118.700 0.003 0.000 2.194 158 N HA 0.284 5.024 4.740 0.000 0.000 0.231 158 N C 0.263 175.740 175.510 -0.055 0.000 1.247 158 N CA 0.631 53.662 53.050 -0.031 0.000 0.884 158 N CB 0.245 38.702 38.487 -0.051 0.000 1.146 158 N HN 0.907 nan 8.380 nan 0.000 0.516 159 S N -0.729 114.973 115.700 0.003 0.000 2.570 159 S HA 0.648 5.118 4.470 0.000 0.000 0.286 159 S C -1.033 173.611 174.600 0.074 0.000 1.099 159 S CA -0.684 57.538 58.200 0.037 0.000 0.913 159 S CB 2.424 65.714 63.200 0.150 0.000 1.085 159 S HN 0.125 nan 8.310 nan 0.000 0.480 160 Q N 0.790 120.641 119.800 0.085 0.000 2.372 160 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 160 Q C -1.105 174.964 176.000 0.115 0.000 1.078 160 Q CA -0.723 55.130 55.803 0.084 0.000 0.806 160 Q CB 2.571 31.340 28.738 0.052 0.000 1.332 160 Q HN 0.880 nan 8.270 nan 0.000 0.435 161 E N 0.099 120.364 120.200 0.107 0.000 2.339 161 E HA 0.778 5.128 4.350 0.000 0.000 0.262 161 E C -1.123 175.534 176.600 0.094 0.000 0.934 161 E CA -0.948 55.522 56.400 0.116 0.000 0.802 161 E CB 2.266 32.040 29.700 0.123 0.000 1.275 161 E HN 0.283 nan 8.360 nan 0.000 0.427 162 S N 0.397 116.159 115.700 0.104 0.000 2.572 162 S HA 0.437 4.908 4.470 0.000 0.000 0.274 162 S C -1.540 173.132 174.600 0.119 0.000 1.150 162 S CA -0.655 57.602 58.200 0.094 0.000 0.944 162 S CB 1.487 64.734 63.200 0.079 0.000 1.071 162 S HN 0.426 nan 8.310 nan 0.000 0.479 163 V N 3.734 123.718 119.914 0.117 0.000 2.540 163 V HA 0.570 4.690 4.120 0.000 0.000 0.302 163 V C 0.589 176.766 176.094 0.139 0.000 1.035 163 V CA -0.925 61.464 62.300 0.149 0.000 0.873 163 V CB 1.588 33.492 31.823 0.135 0.000 0.992 163 V HN 0.975 nan 8.190 nan 0.000 0.428 164 T N 0.983 115.624 114.554 0.145 0.000 2.898 164 T HA 0.314 4.664 4.350 0.000 0.000 0.301 164 T C 0.098 174.898 174.700 0.167 0.000 1.049 164 T CA -0.609 61.559 62.100 0.113 0.000 1.095 164 T CB 0.820 69.726 68.868 0.064 0.000 0.976 164 T HN 0.612 nan 8.240 nan 0.000 0.539 165 E N 0.942 121.206 120.200 0.107 0.000 2.425 165 E HA 0.024 4.374 4.350 0.000 0.000 0.258 165 E C 0.284 176.863 176.600 -0.035 0.000 1.151 165 E CA -0.155 56.306 56.400 0.103 0.000 0.958 165 E CB 0.366 30.102 29.700 0.059 0.000 0.968 165 E HN 0.778 nan 8.360 nan 0.000 0.451 166 Q N 1.370 121.083 119.800 -0.145 0.000 2.289 166 Q HA -0.038 4.302 4.340 0.000 0.000 0.273 166 Q C -0.688 175.157 176.000 -0.258 0.000 1.029 166 Q CA 0.014 55.539 55.803 -0.464 0.000 0.896 166 Q CB 0.465 28.960 28.738 -0.405 0.000 1.182 166 Q HN 0.306 nan 8.270 nan 0.000 0.385 167 D N 1.616 121.854 120.400 -0.270 0.000 2.425 167 D HA -0.004 4.636 4.640 0.000 0.000 0.247 167 D C 0.537 176.762 176.300 -0.124 0.000 1.147 167 D CA 0.291 54.199 54.000 -0.153 0.000 0.879 167 D CB 0.954 41.675 40.800 -0.131 0.000 1.179 167 D HN 0.608 nan 8.370 nan 0.000 0.456 168 S N 3.647 119.300 115.700 -0.078 0.000 2.402 168 S HA -0.170 4.300 4.470 0.000 0.000 0.229 168 S C 1.485 176.051 174.600 -0.058 0.000 1.021 168 S CA 0.689 58.855 58.200 -0.057 0.000 0.974 168 S CB -0.145 63.038 63.200 -0.029 0.000 0.800 168 S HN 0.528 nan 8.310 nan 0.000 0.484 169 K N 1.755 122.122 120.400 -0.056 0.000 1.995 169 K HA -0.057 4.263 4.320 0.000 0.000 0.207 169 K C 1.584 178.147 176.600 -0.062 0.000 1.041 169 K CA 1.497 57.755 56.287 -0.049 0.000 0.942 169 K CB -0.388 32.091 32.500 -0.036 0.000 0.731 169 K HN 0.511 nan 8.250 nan 0.000 0.439 170 D N 0.371 120.728 120.400 -0.072 0.000 2.339 170 D HA -0.065 4.575 4.640 0.000 0.000 0.217 170 D C 0.304 176.529 176.300 -0.125 0.000 1.050 170 D CA 0.630 54.583 54.000 -0.078 0.000 0.856 170 D CB 0.052 40.821 40.800 -0.052 0.000 0.922 170 D HN 0.124 nan 8.370 nan 0.000 0.518 171 S N -1.012 114.596 115.700 -0.154 0.000 3.462 171 S HA -0.245 4.225 4.470 0.000 0.000 0.370 171 S C 0.381 174.799 174.600 -0.304 0.000 1.028 171 S CA 1.104 59.169 58.200 -0.225 0.000 1.119 171 S CB -2.915 60.159 63.200 -0.211 0.000 0.906 171 S HN 0.740 nan 8.310 nan 0.000 0.471 172 T N -2.259 112.128 114.554 -0.278 0.000 2.876 172 T HA 0.791 5.141 4.350 0.000 0.000 0.277 172 T C -0.260 174.113 174.700 -0.545 0.000 0.997 172 T CA -0.836 61.112 62.100 -0.254 0.000 0.966 172 T CB 0.770 69.579 68.868 -0.098 0.000 1.312 172 T HN 0.401 nan 8.240 nan 0.000 0.598 173 Y N -1.015 119.065 120.300 -0.368 0.000 2.602 173 Y HA 0.648 5.198 4.550 0.000 0.000 0.342 173 Y C 0.086 175.594 175.900 -0.653 0.000 1.029 173 Y CA -0.974 56.801 58.100 -0.540 0.000 1.080 173 Y CB 2.698 40.719 38.460 -0.733 0.000 1.284 173 Y HN 0.670 nan 8.280 nan 0.000 0.485 174 S N 2.015 117.655 115.700 -0.100 0.000 2.733 174 S HA 0.459 4.929 4.470 0.000 0.000 0.294 174 S C -1.229 173.548 174.600 0.295 0.000 1.149 174 S CA -0.589 57.699 58.200 0.147 0.000 1.034 174 S CB 0.891 64.159 63.200 0.114 0.000 1.015 174 S HN 0.542 nan 8.310 nan 0.000 0.486 175 L N 3.155 124.699 121.223 0.534 0.000 2.387 175 L HA 0.851 5.191 4.340 0.000 0.000 0.266 175 L C -0.151 176.862 176.870 0.239 0.000 1.059 175 L CA -0.022 55.031 54.840 0.355 0.000 0.801 175 L CB 1.512 43.779 42.059 0.347 0.000 1.223 175 L HN 0.707 nan 8.230 nan 0.000 0.456 176 S N 1.160 116.969 115.700 0.181 0.000 2.543 176 S HA 0.545 5.015 4.470 0.000 0.000 0.271 176 S C -1.129 173.575 174.600 0.173 0.000 1.148 176 S CA -0.622 57.681 58.200 0.170 0.000 0.914 176 S CB 1.702 64.986 63.200 0.139 0.000 1.096 176 S HN 0.638 nan 8.310 nan 0.000 0.471 177 S N 1.817 117.651 115.700 0.223 0.000 2.482 177 S HA 0.773 5.243 4.470 0.000 0.000 0.303 177 S C -0.965 173.885 174.600 0.417 0.000 1.091 177 S CA -0.340 58.044 58.200 0.307 0.000 1.057 177 S CB 1.315 64.708 63.200 0.321 0.000 1.031 177 S HN 0.833 nan 8.310 nan 0.000 0.485 178 T N 4.887 119.619 114.554 0.297 0.000 2.815 178 T HA 0.395 4.745 4.350 0.000 0.000 0.289 178 T C -0.861 173.825 174.700 -0.023 0.000 1.000 178 T CA -0.394 61.799 62.100 0.155 0.000 0.958 178 T CB 0.965 69.874 68.868 0.068 0.000 0.944 178 T HN 0.490 nan 8.240 nan 0.000 0.442 179 L N 4.796 125.833 121.223 -0.311 0.000 2.281 179 L HA 0.553 4.893 4.340 0.000 0.000 0.285 179 L C 0.506 177.177 176.870 -0.333 0.000 1.074 179 L CA 0.113 54.602 54.840 -0.586 0.000 0.817 179 L CB 0.765 42.057 42.059 -1.279 0.000 1.168 179 L HN 0.769 nan 8.230 nan 0.000 0.434 180 T N 4.177 118.598 114.554 -0.222 0.000 2.779 180 T HA 0.759 5.109 4.350 0.000 0.000 0.280 180 T C -0.629 173.999 174.700 -0.120 0.000 0.987 180 T CA -0.641 61.370 62.100 -0.149 0.000 0.966 180 T CB 0.695 69.508 68.868 -0.092 0.000 0.933 180 T HN 0.487 nan 8.240 nan 0.000 0.442 181 L N 2.882 124.043 121.223 -0.104 0.000 2.526 181 L HA 0.487 4.827 4.340 0.000 0.000 0.263 181 L C 0.408 177.262 176.870 -0.027 0.000 0.943 181 L CA -1.109 53.705 54.840 -0.044 0.000 0.859 181 L CB 2.631 44.687 42.059 -0.005 0.000 1.313 181 L HN 0.961 nan 8.230 nan 0.000 0.406 182 S N 1.765 117.466 115.700 0.003 0.000 2.589 182 S HA 0.225 4.695 4.470 0.000 0.000 0.265 182 S C 0.039 174.668 174.600 0.047 0.000 1.342 182 S CA -0.512 57.694 58.200 0.011 0.000 1.005 182 S CB 1.186 64.395 63.200 0.015 0.000 0.909 182 S HN 0.625 nan 8.310 nan 0.000 0.555 183 K N 0.565 120.992 120.400 0.045 0.000 2.494 183 K HA 0.182 4.502 4.320 0.000 0.000 0.273 183 K C 1.264 177.922 176.600 0.098 0.000 0.970 183 K CA 0.986 57.324 56.287 0.085 0.000 0.963 183 K CB -0.133 32.403 32.500 0.060 0.000 0.913 183 K HN 1.506 nan 8.250 nan 0.000 0.502 184 A N 2.590 125.485 122.820 0.125 0.000 4.018 184 A HA -0.223 4.097 4.320 0.000 0.000 0.252 184 A C 1.056 178.718 177.584 0.129 0.000 0.872 184 A CA 1.577 53.675 52.037 0.102 0.000 1.417 184 A CB -1.799 17.241 19.000 0.067 0.000 1.002 184 A HN 0.936 nan 8.150 nan 0.000 0.777 185 D N -1.722 118.773 120.400 0.157 0.000 2.120 185 D HA 0.064 4.704 4.640 0.000 0.000 0.202 185 D C 0.848 177.339 176.300 0.319 0.000 0.972 185 D CA 1.290 55.414 54.000 0.207 0.000 0.837 185 D CB -0.208 40.684 40.800 0.153 0.000 0.989 185 D HN 0.664 nan 8.370 nan 0.000 0.469 186 Y N 1.573 121.959 120.300 0.144 0.000 2.393 186 Y HA 0.159 4.709 4.550 0.000 0.000 0.338 186 Y C 0.128 176.104 175.900 0.127 0.000 1.029 186 Y CA 0.028 58.212 58.100 0.141 0.000 1.239 186 Y CB 0.195 38.635 38.460 -0.034 0.000 1.170 186 Y HN 0.010 nan 8.280 nan 0.000 0.515 187 E N 3.110 123.268 120.200 -0.069 0.000 2.434 187 E HA -0.190 4.160 4.350 0.000 0.000 0.296 187 E C 0.255 176.882 176.600 0.045 0.000 1.020 187 E CA 0.663 57.054 56.400 -0.015 0.000 0.869 187 E CB -1.246 28.478 29.700 0.040 0.000 1.351 187 E HN 0.828 nan 8.360 nan 0.000 0.402 188 K N -0.419 120.024 120.400 0.073 0.000 2.706 188 K HA 0.122 4.442 4.320 0.000 0.000 0.179 188 K C 0.160 176.688 176.600 -0.120 0.000 1.768 188 K CA 0.684 56.973 56.287 0.004 0.000 1.281 188 K CB 0.312 32.848 32.500 0.060 0.000 1.819 188 K HN 0.280 nan 8.250 nan 0.000 0.602 189 H N -0.060 119.012 119.070 0.004 0.000 2.595 189 H HA 0.471 5.027 4.556 0.000 0.000 0.346 189 H C 0.075 175.375 175.328 -0.048 0.000 1.181 189 H CA -0.451 55.555 56.048 -0.070 0.000 1.242 189 H CB 2.334 31.977 29.762 -0.199 0.000 1.652 189 H HN 0.189 nan 8.280 nan 0.000 0.548 190 K N 0.386 120.791 120.400 0.008 0.000 2.274 190 K HA 0.163 4.483 4.320 0.000 0.000 0.219 190 K C 0.191 176.780 176.600 -0.018 0.000 1.058 190 K CA 0.104 56.398 56.287 0.011 0.000 0.920 190 K CB 0.290 32.780 32.500 -0.017 0.000 1.124 190 K HN 0.138 nan 8.250 nan 0.000 0.464 191 V N 2.453 122.278 119.914 -0.148 0.000 2.572 191 V HA 0.041 4.161 4.120 0.000 0.000 0.291 191 V C -0.868 174.960 176.094 -0.443 0.000 1.039 191 V CA 0.140 62.313 62.300 -0.211 0.000 1.055 191 V CB -0.055 31.674 31.823 -0.157 0.000 0.969 191 V HN 0.187 nan 8.190 nan 0.000 0.482 192 Y N 2.746 122.797 120.300 -0.414 0.000 2.373 192 Y HA 0.659 5.209 4.550 0.000 0.000 0.327 192 Y C 0.269 176.004 175.900 -0.274 0.000 1.036 192 Y CA -0.282 57.604 58.100 -0.357 0.000 1.265 192 Y CB 1.687 39.834 38.460 -0.522 0.000 1.108 192 Y HN 0.777 nan 8.280 nan 0.000 0.471 193 A N 1.620 124.489 122.820 0.081 0.000 2.337 193 A HA 0.753 5.073 4.320 0.000 0.000 0.331 193 A C -1.185 176.423 177.584 0.040 0.000 1.137 193 A CA -0.675 51.386 52.037 0.039 0.000 0.807 193 A CB 1.175 20.156 19.000 -0.031 0.000 1.250 193 A HN 0.771 nan 8.150 nan 0.000 0.468 194 c N 1.791 120.308 118.600 -0.138 0.000 2.344 194 c HA 0.662 5.232 4.570 0.000 0.000 0.326 194 c C -0.523 173.383 174.090 -0.305 0.000 1.201 194 c CA -0.400 55.668 56.329 -0.435 0.000 1.410 194 c CB -0.152 42.048 42.510 -0.517 0.000 2.070 194 c HN 0.877 nan 8.230 nan 0.000 0.445 195 E N 5.087 125.105 120.200 -0.302 0.000 2.145 195 E HA 0.543 4.893 4.350 0.000 0.000 0.262 195 E C -1.324 175.161 176.600 -0.192 0.000 0.883 195 E CA -0.232 56.051 56.400 -0.196 0.000 0.748 195 E CB 1.585 31.207 29.700 -0.130 0.000 1.140 195 E HN 0.622 nan 8.360 nan 0.000 0.417 196 V N 3.728 123.539 119.914 -0.172 0.000 2.483 196 V HA 0.423 4.543 4.120 0.000 0.000 0.295 196 V C -0.052 175.975 176.094 -0.111 0.000 1.035 196 V CA -0.474 61.727 62.300 -0.165 0.000 0.896 196 V CB 1.828 33.533 31.823 -0.197 0.000 0.986 196 V HN 0.691 nan 8.190 nan 0.000 0.447 197 T N 3.773 118.273 114.554 -0.089 0.000 2.848 197 T HA 0.695 5.045 4.350 0.000 0.000 0.285 197 T C -1.052 173.649 174.700 0.002 0.000 0.995 197 T CA -0.541 61.531 62.100 -0.047 0.000 0.970 197 T CB 1.250 70.085 68.868 -0.054 0.000 0.976 197 T HN 0.946 nan 8.240 nan 0.000 0.441 198 H N 0.404 119.410 119.070 -0.108 0.000 3.094 198 H HA 0.264 4.820 4.556 0.000 0.000 0.335 198 H C 0.788 176.082 175.328 -0.057 0.000 1.254 198 H CA -0.506 55.481 56.048 -0.103 0.000 1.240 198 H CB 1.568 31.238 29.762 -0.153 0.000 1.936 198 H HN 0.549 nan 8.280 nan 0.000 0.536 199 Q N 2.555 122.022 119.800 -0.554 0.000 2.156 199 Q HA -0.119 4.221 4.340 0.000 0.000 0.211 199 Q C 1.234 177.195 176.000 -0.065 0.000 0.995 199 Q CA 2.222 57.854 55.803 -0.286 0.000 0.877 199 Q CB -0.386 28.148 28.738 -0.340 0.000 0.920 199 Q HN 0.803 nan 8.270 nan 0.000 0.416 200 G N -0.301 108.574 108.800 0.125 0.000 3.379 200 G HA2 0.310 4.270 3.960 0.000 0.000 0.253 200 G HA3 0.310 4.270 3.960 0.000 0.000 0.253 200 G C -0.455 174.529 174.900 0.141 0.000 1.262 200 G CA -0.264 44.952 45.100 0.194 0.000 0.959 200 G HN 0.158 nan 8.290 nan 0.000 0.524 201 L N 0.951 122.229 121.223 0.092 0.000 2.457 201 L HA 0.187 4.527 4.340 0.000 0.000 0.266 201 L C 1.380 178.257 176.870 0.011 0.000 0.979 201 L CA -0.665 54.199 54.840 0.039 0.000 0.857 201 L CB 1.838 43.911 42.059 0.024 0.000 1.213 201 L HN 0.174 nan 8.230 nan 0.000 0.418 202 S N 0.791 116.494 115.700 0.005 0.000 2.369 202 S HA -0.146 4.324 4.470 0.000 0.000 0.225 202 S C 0.862 175.455 174.600 -0.012 0.000 1.043 202 S CA 1.375 59.573 58.200 -0.004 0.000 1.074 202 S CB -0.383 62.815 63.200 -0.004 0.000 0.962 202 S HN 0.693 nan 8.310 nan 0.000 0.433 203 S N 1.297 116.987 115.700 -0.017 0.000 2.566 203 S HA 0.682 5.152 4.470 0.000 0.000 0.298 203 S C -3.281 171.301 174.600 -0.030 0.000 1.083 203 S CA -2.014 56.172 58.200 -0.023 0.000 0.978 203 S CB 1.002 64.188 63.200 -0.024 0.000 1.073 203 S HN 0.001 nan 8.310 nan 0.000 0.491 204 P HA 0.094 nan 4.420 nan 0.000 0.264 204 P C -0.824 176.440 177.300 -0.060 0.000 1.173 204 P CA -0.082 62.987 63.100 -0.051 0.000 0.761 204 P CB 0.248 31.915 31.700 -0.054 0.000 0.794 205 V N 3.740 123.607 119.914 -0.078 0.000 2.617 205 V HA 0.421 4.541 4.120 0.000 0.000 0.298 205 V C 0.330 176.360 176.094 -0.107 0.000 1.048 205 V CA 0.103 62.349 62.300 -0.091 0.000 0.964 205 V CB 1.893 33.652 31.823 -0.107 0.000 1.004 205 V HN 0.558 nan 8.190 nan 0.000 0.466 206 T N 4.785 119.280 114.554 -0.099 0.000 2.881 206 T HA 0.497 4.847 4.350 0.000 0.000 0.290 206 T C -0.827 173.816 174.700 -0.095 0.000 1.000 206 T CA -0.848 61.191 62.100 -0.102 0.000 0.978 206 T CB 1.366 70.186 68.868 -0.079 0.000 0.997 206 T HN 0.396 nan 8.240 nan 0.000 0.443 207 K N 2.545 122.885 120.400 -0.100 0.000 2.413 207 K HA 0.683 5.003 4.320 0.000 0.000 0.257 207 K C -0.227 176.371 176.600 -0.003 0.000 0.946 207 K CA -0.567 55.682 56.287 -0.063 0.000 0.823 207 K CB 2.098 34.543 32.500 -0.092 0.000 1.109 207 K HN 0.831 nan 8.250 nan 0.000 0.427 208 S N 1.703 117.420 115.700 0.028 0.000 2.841 208 S HA 0.884 5.354 4.470 0.000 0.000 0.318 208 S C -0.522 174.175 174.600 0.162 0.000 1.127 208 S CA -0.661 57.557 58.200 0.030 0.000 0.883 208 S CB 1.265 64.426 63.200 -0.065 0.000 1.271 208 S HN 0.502 nan 8.310 nan 0.000 0.567 209 F N -2.124 117.904 119.950 0.130 0.000 2.858 209 F HA 0.694 5.221 4.527 0.000 0.000 0.319 209 F C -0.866 175.024 175.800 0.149 0.000 1.166 209 F CA -0.684 57.388 58.000 0.119 0.000 0.899 209 F CB -0.025 39.050 39.000 0.125 0.000 1.332 209 F HN 0.807 nan 8.300 nan 0.000 0.461 210 N N 1.513 120.505 118.700 0.488 0.000 2.573 210 N HA 0.189 4.929 4.740 0.000 0.000 0.280 210 N C -0.235 175.362 175.510 0.146 0.000 1.187 210 N CA 2.351 55.620 53.050 0.365 0.000 0.717 210 N CB -0.437 38.421 38.487 0.618 0.000 0.899 210 N HN 2.175 nan 8.380 nan 0.000 0.546 211 R N 0.000 120.560 120.500 0.099 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.125 56.100 0.041 0.000 0.921 211 R CB 0.000 30.314 30.300 0.024 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535