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 3a2y_1_A DATA FIRST_RESID 9 DATA SEQUENCE DAPFGTLLGY APGGVAIYSS DYSSLDPQEY EDDAVFRSYI DDEYMGHKWQ DATA SEQUENCE AVEFARRFLF LNYGVVFTDV GMAWEIFSLR FLREVVNDNI LPLQAFPNGS DATA SEQUENCE PRAPVAGALL IWDKGGEFKD TGHVAIITQL HGNKVRIAEQ NVIHSPLPQG DATA SEQUENCE QQWTRELEMV VENGCYTLKD TFDDTTILGW MIQTE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.308 176.300 0.014 0.000 2.045 9 D CA 0.000 54.012 54.000 0.020 0.000 0.868 9 D CB 0.000 40.815 40.800 0.025 0.000 0.688 10 A N 2.117 124.953 122.820 0.026 0.000 2.325 10 A HA 0.711 5.031 4.320 -0.000 0.000 0.333 10 A C -2.545 175.060 177.584 0.036 0.000 1.155 10 A CA -1.052 50.997 52.037 0.020 0.000 0.814 10 A CB 1.148 20.150 19.000 0.004 0.000 1.206 10 A HN 0.052 nan 8.150 nan 0.000 0.482 11 P HA 0.042 nan 4.420 nan 0.000 0.269 11 P C -0.168 177.226 177.300 0.156 0.000 1.215 11 P CA -0.029 63.132 63.100 0.101 0.000 0.780 11 P CB 0.245 32.006 31.700 0.102 0.000 0.898 12 F N 1.771 121.772 119.950 0.086 0.000 2.623 12 F HA 0.194 4.721 4.527 -0.000 0.000 0.386 12 F C 1.570 177.515 175.800 0.243 0.000 1.068 12 F CA 2.089 60.201 58.000 0.187 0.000 1.265 12 F CB -0.391 38.745 39.000 0.227 0.000 1.026 12 F HN 0.739 nan 8.300 nan 0.000 0.568 13 G N 2.893 111.442 108.800 -0.418 0.000 2.176 13 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 13 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 13 G C 0.355 175.156 174.900 -0.166 0.000 0.979 13 G CA 0.174 45.077 45.100 -0.330 0.000 0.641 13 G HN 0.886 nan 8.290 nan 0.000 0.530 14 T N 1.704 116.219 114.554 -0.066 0.000 2.870 14 T HA 0.415 4.765 4.350 -0.000 0.000 0.300 14 T C 0.492 175.154 174.700 -0.063 0.000 0.989 14 T CA -0.028 62.057 62.100 -0.026 0.000 1.139 14 T CB 1.595 70.452 68.868 -0.019 0.000 0.920 14 T HN 0.669 nan 8.240 nan 0.000 0.537 15 L N 4.969 126.142 121.223 -0.084 0.000 2.462 15 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 15 L C 0.589 177.267 176.870 -0.320 0.000 1.166 15 L CA 0.456 55.093 54.840 -0.338 0.000 0.880 15 L CB -0.132 41.748 42.059 -0.299 0.000 1.142 15 L HN 0.702 nan 8.230 nan 0.000 0.473 16 L N 4.840 125.813 121.223 -0.417 0.000 2.515 16 L HA 0.512 4.852 4.340 -0.000 0.000 0.223 16 L C 1.058 177.744 176.870 -0.307 0.000 1.079 16 L CA 0.388 55.049 54.840 -0.298 0.000 0.857 16 L CB -0.246 41.651 42.059 -0.270 0.000 1.050 16 L HN 0.888 nan 8.230 nan 0.000 0.476 17 G N -1.368 107.164 108.800 -0.446 0.000 2.351 17 G HA2 0.212 4.172 3.960 -0.000 0.000 0.279 17 G HA3 0.212 4.172 3.960 -0.000 0.000 0.279 17 G C -2.191 172.389 174.900 -0.533 0.000 1.297 17 G CA -0.672 44.219 45.100 -0.350 0.000 0.886 17 G HN -0.184 nan 8.290 nan 0.000 0.493 18 Y N -0.101 120.139 120.300 -0.101 0.000 2.524 18 Y HA 0.743 5.292 4.550 -0.000 0.000 0.347 18 Y C 0.676 176.615 175.900 0.066 0.000 1.005 18 Y CA -0.048 58.039 58.100 -0.021 0.000 1.025 18 Y CB 2.267 40.723 38.460 -0.007 0.000 1.275 18 Y HN 0.940 nan 8.280 nan 0.000 0.460 19 A N 2.748 125.788 122.820 0.367 0.000 2.252 19 A HA 0.753 5.073 4.320 -0.000 0.000 0.305 19 A C -2.756 175.081 177.584 0.421 0.000 1.097 19 A CA -2.106 50.189 52.037 0.429 0.000 0.849 19 A CB 0.108 19.526 19.000 0.698 0.000 1.142 19 A HN 0.491 nan 8.150 nan 0.000 0.499 20 P HA 0.205 nan 4.420 nan 0.000 0.264 20 P C 0.889 178.296 177.300 0.178 0.000 1.179 20 P CA 2.327 65.602 63.100 0.291 0.000 0.763 20 P CB 0.444 32.340 31.700 0.325 0.000 0.806 21 G N 2.295 111.121 108.800 0.044 0.000 2.176 21 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.253 21 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.253 21 G C 0.726 175.600 174.900 -0.043 0.000 0.979 21 G CA 0.260 45.320 45.100 -0.067 0.000 0.641 21 G HN 1.064 nan 8.290 nan 0.000 0.530 22 G N -1.830 106.987 108.800 0.027 0.000 2.212 22 G HA2 0.067 4.027 3.960 -0.000 0.000 0.255 22 G HA3 0.067 4.027 3.960 -0.000 0.000 0.255 22 G C 0.185 175.227 174.900 0.236 0.000 1.062 22 G CA 0.453 45.557 45.100 0.006 0.000 0.815 22 G HN 1.639 nan 8.290 nan 0.000 0.497 23 V N 0.819 120.923 119.914 0.318 0.000 2.385 23 V HA 0.679 4.799 4.120 -0.000 0.000 0.269 23 V C 1.088 177.409 176.094 0.379 0.000 1.043 23 V CA -0.348 62.157 62.300 0.342 0.000 0.906 23 V CB 0.976 33.000 31.823 0.335 0.000 0.995 23 V HN 1.157 nan 8.190 nan 0.000 0.467 24 A N 6.622 129.542 122.820 0.166 0.000 2.498 24 A HA 0.590 4.910 4.320 -0.000 0.000 0.239 24 A C -0.243 177.110 177.584 -0.385 0.000 1.068 24 A CA 0.080 51.862 52.037 -0.425 0.000 0.766 24 A CB 0.005 18.589 19.000 -0.694 0.000 1.003 24 A HN 0.784 nan 8.150 nan 0.000 0.497 25 I N 1.662 121.814 120.570 -0.696 0.000 2.436 25 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 25 I C -1.167 174.476 176.117 -0.790 0.000 1.010 25 I CA -0.260 60.706 61.300 -0.556 0.000 1.098 25 I CB 1.421 39.130 38.000 -0.486 0.000 1.266 25 I HN 0.656 nan 8.210 nan 0.000 0.434 26 Y N 3.142 123.181 120.300 -0.435 0.000 2.509 26 Y HA 0.399 4.949 4.550 -0.000 0.000 0.341 26 Y C 0.644 176.344 175.900 -0.334 0.000 1.038 26 Y CA -0.830 56.925 58.100 -0.576 0.000 1.089 26 Y CB 1.852 39.542 38.460 -1.284 0.000 1.241 26 Y HN 0.463 nan 8.280 nan 0.000 0.468 27 S N 0.598 116.246 115.700 -0.086 0.000 2.562 27 S HA 0.109 4.579 4.470 -0.000 0.000 0.281 27 S C 0.539 175.227 174.600 0.147 0.000 1.333 27 S CA -0.113 58.143 58.200 0.094 0.000 1.052 27 S CB 0.495 63.742 63.200 0.077 0.000 0.884 27 S HN 0.677 nan 8.310 nan 0.000 0.506 28 S N 2.473 118.410 115.700 0.395 0.000 2.711 28 S HA 0.180 4.650 4.470 -0.000 0.000 0.247 28 S C -0.527 174.050 174.600 -0.039 0.000 1.079 28 S CA -0.582 57.844 58.200 0.377 0.000 1.050 28 S CB -0.206 63.303 63.200 0.515 0.000 0.885 28 S HN 0.813 nan 8.310 nan 0.000 0.498 29 D N 2.194 122.483 120.400 -0.185 0.000 2.416 29 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 29 D C 0.194 176.384 176.300 -0.184 0.000 1.250 29 D CA -0.395 53.305 54.000 -0.500 0.000 0.967 29 D CB -0.058 40.504 40.800 -0.397 0.000 1.059 29 D HN 0.557 nan 8.370 nan 0.000 0.512 30 Y N 0.815 121.065 120.300 -0.083 0.000 2.676 30 Y HA 0.220 4.770 4.550 0.000 0.000 0.331 30 Y C 0.798 176.544 175.900 -0.257 0.000 1.128 30 Y CA -1.212 56.700 58.100 -0.314 0.000 1.360 30 Y CB -1.080 36.869 38.460 -0.852 0.000 1.176 30 Y HN 0.175 nan 8.280 nan 0.000 0.518 31 S N 0.150 115.812 115.700 -0.063 0.000 3.940 31 S HA 0.452 4.922 4.470 -0.000 0.000 0.210 31 S C 0.520 175.106 174.600 -0.023 0.000 1.419 31 S CA 0.132 58.312 58.200 -0.034 0.000 0.912 31 S CB -0.603 62.557 63.200 -0.066 0.000 1.489 31 S HN 0.606 nan 8.310 nan 0.000 0.469 32 S N 0.114 115.804 115.700 -0.017 0.000 2.848 32 S HA 0.127 4.597 4.470 -0.000 0.000 0.163 32 S C -0.509 174.088 174.600 -0.005 0.000 0.810 32 S CA -0.216 57.982 58.200 -0.004 0.000 1.607 32 S CB -1.444 61.764 63.200 0.013 0.000 1.189 32 S HN 0.907 nan 8.310 nan 0.000 0.610 33 L N -0.833 120.371 121.223 -0.031 0.000 2.376 33 L HA 0.915 5.255 4.340 -0.000 0.000 0.258 33 L C -0.696 176.141 176.870 -0.055 0.000 1.013 33 L CA -0.763 54.059 54.840 -0.030 0.000 0.822 33 L CB 0.195 42.234 42.059 -0.033 0.000 1.388 33 L HN -0.041 nan 8.230 nan 0.000 0.413 34 D N 2.549 122.935 120.400 -0.023 0.000 2.472 34 D HA 0.121 4.761 4.640 -0.000 0.000 0.248 34 D C -1.555 174.705 176.300 -0.066 0.000 1.174 34 D CA -1.336 52.648 54.000 -0.028 0.000 0.883 34 D CB 1.254 42.058 40.800 0.005 0.000 1.149 34 D HN 0.534 nan 8.370 nan 0.000 0.488 35 P HA -0.202 nan 4.420 nan 0.000 0.216 35 P C 1.346 178.609 177.300 -0.060 0.000 1.153 35 P CA 1.172 64.213 63.100 -0.098 0.000 0.848 35 P CB 0.268 31.917 31.700 -0.085 0.000 0.787 36 Q N 0.413 120.185 119.800 -0.047 0.000 2.084 36 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 36 Q C 2.414 178.390 176.000 -0.039 0.000 0.978 36 Q CA 1.505 57.282 55.803 -0.043 0.000 0.844 36 Q CB -0.351 28.371 28.738 -0.027 0.000 0.898 36 Q HN 0.230 nan 8.270 nan 0.000 0.426 37 E N -0.827 119.365 120.200 -0.013 0.000 2.204 37 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 37 E C 1.646 178.244 176.600 -0.003 0.000 0.989 37 E CA 0.891 57.316 56.400 0.040 0.000 0.824 37 E CB -0.146 29.604 29.700 0.084 0.000 0.756 37 E HN 0.517 nan 8.360 nan 0.000 0.477 38 Y N 1.416 121.480 120.300 -0.393 0.000 2.242 38 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 38 Y C 1.542 177.112 175.900 -0.549 0.000 1.137 38 Y CA 1.781 59.283 58.100 -0.997 0.000 1.181 38 Y CB 0.139 38.070 38.460 -0.882 0.000 0.989 38 Y HN 0.033 nan 8.280 nan 0.000 0.527 39 E N -0.780 119.188 120.200 -0.387 0.000 2.318 39 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 39 E C 1.189 177.686 176.600 -0.172 0.000 0.998 39 E CA 0.761 56.931 56.400 -0.383 0.000 0.859 39 E CB 0.168 29.689 29.700 -0.298 0.000 0.812 39 E HN 0.543 nan 8.360 nan 0.000 0.492 40 D N 0.678 121.036 120.400 -0.069 0.000 2.338 40 D HA -0.059 4.581 4.640 -0.000 0.000 0.224 40 D C 0.536 176.882 176.300 0.076 0.000 0.967 40 D CA 0.365 54.363 54.000 -0.004 0.000 0.896 40 D CB -0.069 40.729 40.800 -0.004 0.000 1.028 40 D HN -0.016 nan 8.370 nan 0.000 0.493 41 D N 0.524 121.022 120.400 0.164 0.000 2.488 41 D HA 0.086 4.726 4.640 -0.000 0.000 0.238 41 D C 0.865 177.286 176.300 0.201 0.000 1.138 41 D CA 0.010 54.132 54.000 0.204 0.000 0.873 41 D CB 1.283 42.265 40.800 0.302 0.000 1.183 41 D HN -0.003 nan 8.370 nan 0.000 0.458 42 A N 3.279 126.155 122.820 0.093 0.000 2.168 42 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 42 A C 2.083 179.681 177.584 0.023 0.000 1.152 42 A CA 1.103 53.188 52.037 0.080 0.000 0.716 42 A CB -0.537 18.489 19.000 0.044 0.000 0.794 42 A HN 0.599 nan 8.150 nan 0.000 0.465 43 V N -4.640 115.217 119.914 -0.095 0.000 3.305 43 V HA 0.016 4.136 4.120 -0.000 0.000 0.269 43 V C 1.449 177.270 176.094 -0.455 0.000 1.157 43 V CA 1.193 63.326 62.300 -0.279 0.000 1.157 43 V CB -1.249 30.327 31.823 -0.413 0.000 0.772 43 V HN 0.400 nan 8.190 nan 0.000 0.498 44 F N 0.572 120.449 119.950 -0.122 0.000 2.641 44 F HA 0.473 5.000 4.527 -0.000 0.000 0.302 44 F C 1.251 176.792 175.800 -0.433 0.000 1.098 44 F CA -0.532 57.260 58.000 -0.348 0.000 1.318 44 F CB 0.162 38.823 39.000 -0.564 0.000 1.035 44 F HN 0.018 nan 8.300 nan 0.000 0.551 45 R N 0.231 120.713 120.500 -0.030 0.000 2.255 45 R HA 0.353 4.693 4.340 -0.000 0.000 0.326 45 R C -0.035 176.250 176.300 -0.024 0.000 0.986 45 R CA -0.362 55.788 56.100 0.083 0.000 0.847 45 R CB 1.537 32.069 30.300 0.386 0.000 1.111 45 R HN -0.063 nan 8.270 nan 0.000 0.452 46 S N 3.122 118.630 115.700 -0.319 0.000 2.499 46 S HA 0.445 4.915 4.470 -0.000 0.000 0.279 46 S C -1.158 173.177 174.600 -0.442 0.000 1.219 46 S CA -0.338 57.673 58.200 -0.314 0.000 1.062 46 S CB 0.324 63.301 63.200 -0.372 0.000 0.978 46 S HN 0.418 nan 8.310 nan 0.000 0.489 47 Y N 2.672 122.925 120.300 -0.078 0.000 2.609 47 Y HA 0.645 5.195 4.550 -0.000 0.000 0.342 47 Y C -0.090 175.786 175.900 -0.040 0.000 1.058 47 Y CA -1.044 57.015 58.100 -0.068 0.000 1.055 47 Y CB 1.732 40.187 38.460 -0.007 0.000 1.292 47 Y HN 0.493 nan 8.280 nan 0.000 0.476 48 I N 2.285 122.904 120.570 0.082 0.000 2.531 48 I HA 0.183 4.353 4.170 -0.000 0.000 0.283 48 I C -1.254 174.916 176.117 0.088 0.000 1.083 48 I CA -0.626 60.725 61.300 0.085 0.000 1.071 48 I CB 1.547 39.589 38.000 0.070 0.000 1.210 48 I HN 0.708 nan 8.210 nan 0.000 0.450 49 D N 5.147 125.621 120.400 0.123 0.000 2.737 49 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 49 D C 0.169 176.524 176.300 0.092 0.000 1.157 49 D CA 1.136 55.201 54.000 0.108 0.000 0.694 49 D CB -0.517 40.373 40.800 0.149 0.000 1.021 49 D HN 0.765 nan 8.370 nan 0.000 0.420 50 D N -1.668 118.788 120.400 0.094 0.000 3.006 50 D HA -0.248 4.392 4.640 -0.000 0.000 0.208 50 D C 0.387 176.809 176.300 0.203 0.000 1.116 50 D CA 1.741 55.804 54.000 0.105 0.000 0.998 50 D CB -0.808 40.017 40.800 0.042 0.000 1.124 50 D HN 0.619 nan 8.370 nan 0.000 0.413 51 E N 0.141 120.406 120.200 0.108 0.000 2.167 51 E HA 0.273 4.623 4.350 -0.000 0.000 0.284 51 E C -0.839 175.719 176.600 -0.069 0.000 1.016 51 E CA -0.707 55.669 56.400 -0.040 0.000 0.817 51 E CB 0.399 29.889 29.700 -0.351 0.000 1.080 51 E HN 0.219 nan 8.360 nan 0.000 0.397 52 Y N 5.895 126.074 120.300 -0.202 0.000 2.496 52 Y HA 0.015 4.565 4.550 -0.000 0.000 0.334 52 Y C 0.639 176.263 175.900 -0.461 0.000 1.080 52 Y CA 0.022 57.781 58.100 -0.569 0.000 1.355 52 Y CB 0.606 38.791 38.460 -0.457 0.000 1.193 52 Y HN 0.628 nan 8.280 nan 0.000 0.523 53 M N 4.464 123.440 119.600 -1.041 0.000 2.545 53 M HA 0.298 4.778 4.480 -0.000 0.000 0.264 53 M C 0.907 176.674 176.300 -0.887 0.000 1.155 53 M CA 1.143 55.990 55.300 -0.755 0.000 1.162 53 M CB -0.394 31.952 32.600 -0.423 0.000 1.330 53 M HN 0.898 nan 8.290 nan 0.000 0.479 54 G N -1.227 106.703 108.800 -1.450 0.000 2.339 54 G HA2 0.013 3.973 3.960 -0.000 0.000 0.275 54 G HA3 0.013 3.973 3.960 -0.000 0.000 0.275 54 G C -1.506 173.143 174.900 -0.419 0.000 1.323 54 G CA -0.840 43.749 45.100 -0.850 0.000 0.927 54 G HN 0.346 nan 8.290 nan 0.000 0.486 55 H N 1.378 120.355 119.070 -0.154 0.000 2.517 55 H HA 0.376 4.932 4.556 -0.000 0.000 0.317 55 H C 0.106 175.361 175.328 -0.121 0.000 1.080 55 H CA -0.278 55.709 56.048 -0.101 0.000 1.301 55 H CB 0.840 30.571 29.762 -0.052 0.000 1.425 55 H HN 0.340 nan 8.280 nan 0.000 0.471 56 K N 4.883 124.905 120.400 -0.630 0.000 2.416 56 K HA -0.063 4.257 4.320 -0.000 0.000 0.283 56 K C -0.756 175.875 176.600 0.051 0.000 1.037 56 K CA 0.462 56.197 56.287 -0.919 0.000 0.995 56 K CB 0.651 32.193 32.500 -1.595 0.000 0.938 56 K HN 0.495 nan 8.250 nan 0.000 0.475 57 W N 3.504 125.099 121.300 0.492 0.000 1.950 57 W HA 0.151 4.811 4.660 -0.000 0.000 0.289 57 W C -0.052 176.659 176.519 0.320 0.000 0.883 57 W CA -0.770 56.719 57.345 0.240 0.000 2.031 57 W CB 0.809 30.300 29.460 0.052 0.000 2.266 57 W HN 0.357 nan 8.180 nan 0.000 0.400 58 Q N 0.464 120.554 119.800 0.483 0.000 2.471 58 Q HA 0.252 4.592 4.340 -0.000 0.000 0.223 58 Q C 1.413 177.634 176.000 0.369 0.000 1.045 58 Q CA 0.400 56.459 55.803 0.425 0.000 0.956 58 Q CB 1.048 30.011 28.738 0.375 0.000 1.249 58 Q HN 0.469 nan 8.270 nan 0.000 0.549 59 A N 1.224 124.235 122.820 0.317 0.000 1.933 59 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 59 A C 2.056 179.811 177.584 0.287 0.000 1.175 59 A CA 1.715 53.923 52.037 0.285 0.000 0.628 59 A CB -0.595 18.536 19.000 0.219 0.000 0.814 59 A HN 0.487 nan 8.150 nan 0.000 0.444 60 V N 0.269 120.338 119.914 0.258 0.000 2.407 60 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 60 V C 2.648 178.894 176.094 0.253 0.000 1.055 60 V CA 2.103 64.578 62.300 0.292 0.000 1.049 60 V CB -0.644 31.333 31.823 0.256 0.000 0.662 60 V HN 0.670 nan 8.190 nan 0.000 0.455 61 E N 0.183 120.510 120.200 0.212 0.000 2.058 61 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 61 E C 2.141 178.876 176.600 0.226 0.000 0.997 61 E CA 1.817 58.297 56.400 0.132 0.000 0.801 61 E CB -0.282 29.517 29.700 0.165 0.000 0.746 61 E HN 0.563 nan 8.360 nan 0.000 0.450 62 F N 1.221 121.308 119.950 0.229 0.000 2.102 62 F HA -0.110 4.417 4.527 0.000 0.000 0.298 62 F C 2.243 178.198 175.800 0.258 0.000 1.105 62 F CA 1.879 60.026 58.000 0.245 0.000 1.239 62 F CB -0.666 38.460 39.000 0.209 0.000 0.991 62 F HN 0.064 nan 8.300 nan 0.000 0.474 63 A N 0.618 123.525 122.820 0.145 0.000 1.908 63 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 63 A C 2.423 180.115 177.584 0.180 0.000 1.181 63 A CA 1.859 53.974 52.037 0.129 0.000 0.627 63 A CB -0.905 18.304 19.000 0.349 0.000 0.818 63 A HN 0.493 nan 8.150 nan 0.000 0.445 64 R N -0.761 119.786 120.500 0.078 0.000 2.092 64 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 64 R C 2.431 178.701 176.300 -0.050 0.000 1.119 64 R CA 1.467 57.441 56.100 -0.211 0.000 0.970 64 R CB -0.227 29.745 30.300 -0.547 0.000 0.864 64 R HN 0.541 nan 8.270 nan 0.000 0.440 65 R N -0.562 119.926 120.500 -0.019 0.000 2.092 65 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 65 R C 2.011 178.377 176.300 0.109 0.000 1.119 65 R CA 1.548 57.691 56.100 0.072 0.000 0.970 65 R CB -0.374 29.992 30.300 0.110 0.000 0.864 65 R HN 0.249 nan 8.270 nan 0.000 0.440 66 F N 0.871 120.701 119.950 -0.200 0.000 2.102 66 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 66 F C 1.711 177.545 175.800 0.058 0.000 1.105 66 F CA 1.487 59.381 58.000 -0.177 0.000 1.239 66 F CB -0.086 38.634 39.000 -0.468 0.000 0.991 66 F HN -0.016 nan 8.300 nan 0.000 0.474 67 L N -1.051 120.366 121.223 0.324 0.000 2.093 67 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 67 L C 2.382 179.389 176.870 0.228 0.000 1.085 67 L CA 1.238 56.263 54.840 0.308 0.000 0.755 67 L CB -0.834 41.372 42.059 0.245 0.000 0.904 67 L HN 0.238 nan 8.230 nan 0.000 0.435 68 F N 0.852 120.821 119.950 0.031 0.000 2.075 68 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 68 F C 2.184 177.976 175.800 -0.013 0.000 1.113 68 F CA 1.621 59.624 58.000 0.004 0.000 1.218 68 F CB -0.249 38.734 39.000 -0.028 0.000 0.984 68 F HN -0.141 nan 8.300 nan 0.000 0.472 69 L N -0.022 121.147 121.223 -0.091 0.000 2.141 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 69 L C 1.748 178.443 176.870 -0.290 0.000 1.094 69 L CA 1.102 55.802 54.840 -0.232 0.000 0.763 69 L CB -0.621 41.390 42.059 -0.080 0.000 0.908 69 L HN 0.201 nan 8.230 nan 0.000 0.437 70 N N -1.757 116.759 118.700 -0.306 0.000 2.368 70 N HA -0.006 4.734 4.740 -0.000 0.000 0.178 70 N C 0.987 176.255 175.510 -0.403 0.000 1.076 70 N CA 0.746 53.551 53.050 -0.409 0.000 0.889 70 N CB 0.416 38.510 38.487 -0.655 0.000 1.040 70 N HN 0.295 nan 8.380 nan 0.000 0.463 71 Y N -0.809 119.395 120.300 -0.159 0.000 2.471 71 Y HA 0.349 4.899 4.550 -0.000 0.000 0.249 71 Y C 1.403 177.253 175.900 -0.083 0.000 1.116 71 Y CA -0.058 57.997 58.100 -0.076 0.000 1.240 71 Y CB 0.531 38.997 38.460 0.009 0.000 1.251 71 Y HN -0.002 nan 8.280 nan 0.000 0.527 72 G N 1.371 110.151 108.800 -0.033 0.000 2.198 72 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 72 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 72 G C -0.072 174.865 174.900 0.061 0.000 1.025 72 G CA 0.512 45.547 45.100 -0.108 0.000 0.769 72 G HN 0.541 nan 8.290 nan 0.000 0.507 73 V N -3.456 116.547 119.914 0.149 0.000 3.102 73 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 73 V C 0.237 176.443 176.094 0.186 0.000 1.135 73 V CA -0.523 61.880 62.300 0.171 0.000 1.022 73 V CB 2.167 34.077 31.823 0.146 0.000 1.056 73 V HN 1.724 nan 8.190 nan 0.000 0.436 74 V N -0.474 119.517 119.914 0.129 0.000 3.147 74 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 74 V C -0.713 175.405 176.094 0.040 0.000 1.209 74 V CA -0.801 61.499 62.300 0.000 0.000 1.023 74 V CB 1.611 33.377 31.823 -0.095 0.000 1.059 74 V HN 1.533 nan 8.190 nan 0.000 0.435 75 F N -0.480 119.510 119.950 0.067 0.000 2.440 75 F HA 0.852 5.379 4.527 -0.000 0.000 0.328 75 F C 0.631 176.462 175.800 0.052 0.000 1.070 75 F CA -0.730 57.305 58.000 0.059 0.000 1.011 75 F CB 1.003 40.031 39.000 0.046 0.000 1.226 75 F HN 0.746 nan 8.300 nan 0.000 0.491 76 T N 0.895 115.598 114.554 0.248 0.000 2.795 76 T HA 0.053 4.403 4.350 -0.000 0.000 0.314 76 T C -0.326 174.473 174.700 0.165 0.000 1.069 76 T CA -0.379 61.804 62.100 0.139 0.000 1.071 76 T CB -0.077 68.863 68.868 0.120 0.000 0.988 76 T HN 0.638 nan 8.240 nan 0.000 0.543 77 D N 1.346 121.799 120.400 0.088 0.000 2.443 77 D HA 0.340 4.979 4.640 -0.000 0.000 0.239 77 D C 0.062 176.420 176.300 0.097 0.000 1.136 77 D CA 0.162 54.221 54.000 0.099 0.000 0.879 77 D CB 0.572 41.409 40.800 0.063 0.000 1.195 77 D HN 0.448 nan 8.370 nan 0.000 0.443 78 V N -1.630 118.343 119.914 0.098 0.000 3.007 78 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 78 V C 1.018 177.101 176.094 -0.019 0.000 1.120 78 V CA -0.575 61.736 62.300 0.018 0.000 0.980 78 V CB 1.663 33.487 31.823 0.002 0.000 1.033 78 V HN 0.499 nan 8.190 nan 0.000 0.429 79 G N 2.206 110.955 108.800 -0.084 0.000 2.396 79 G HA2 0.171 4.131 3.960 -0.000 0.000 0.214 79 G HA3 0.171 4.131 3.960 -0.000 0.000 0.214 79 G C 0.426 175.276 174.900 -0.083 0.000 1.166 79 G CA 0.432 45.487 45.100 -0.076 0.000 0.793 79 G HN 0.645 nan 8.290 nan 0.000 0.533 80 M N -0.657 118.822 119.600 -0.201 0.000 2.530 80 M HA 0.553 5.033 4.480 -0.000 0.000 0.307 80 M C 1.203 177.348 176.300 -0.258 0.000 1.161 80 M CA -0.677 54.498 55.300 -0.208 0.000 0.903 80 M CB 2.619 35.026 32.600 -0.323 0.000 1.711 80 M HN 0.004 nan 8.290 nan 0.000 0.451 81 A N 2.835 125.623 122.820 -0.053 0.000 1.940 81 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 81 A C 1.762 179.354 177.584 0.013 0.000 1.176 81 A CA 1.669 53.706 52.037 0.001 0.000 0.631 81 A CB -0.772 18.273 19.000 0.075 0.000 0.814 81 A HN 1.057 nan 8.150 nan 0.000 0.446 82 W N 0.275 121.628 121.300 0.088 0.000 2.421 82 W HA -0.117 4.543 4.660 -0.000 0.000 0.270 82 W C 0.985 177.563 176.519 0.098 0.000 1.233 82 W CA 1.030 58.431 57.345 0.093 0.000 1.226 82 W CB -0.784 28.734 29.460 0.097 0.000 1.121 82 W HN 0.472 nan 8.180 nan 0.000 0.579 83 E N 1.161 121.008 120.200 -0.589 0.000 2.268 83 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 83 E C 2.119 178.630 176.600 -0.149 0.000 0.995 83 E CA 1.167 57.248 56.400 -0.531 0.000 0.836 83 E CB -0.286 28.992 29.700 -0.703 0.000 0.763 83 E HN 0.354 nan 8.360 nan 0.000 0.491 84 I N 0.334 120.841 120.570 -0.105 0.000 2.361 84 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 84 I C 1.995 178.099 176.117 -0.021 0.000 1.133 84 I CA 0.729 61.947 61.300 -0.136 0.000 1.413 84 I CB -0.161 37.656 38.000 -0.305 0.000 1.073 84 I HN 0.094 nan 8.210 nan 0.000 0.424 85 F N 1.080 120.988 119.950 -0.070 0.000 2.408 85 F HA -0.149 4.378 4.527 0.000 0.000 0.300 85 F C 2.307 178.077 175.800 -0.051 0.000 1.090 85 F CA 1.055 59.026 58.000 -0.047 0.000 1.427 85 F CB -0.171 38.841 39.000 0.021 0.000 1.070 85 F HN -0.067 nan 8.300 nan 0.000 0.549 86 S N -0.214 115.478 115.700 -0.014 0.000 2.535 86 S HA 0.239 4.709 4.470 -0.000 0.000 0.214 86 S C 0.696 175.234 174.600 -0.103 0.000 0.980 86 S CA -0.278 57.880 58.200 -0.072 0.000 0.907 86 S CB -0.025 63.191 63.200 0.027 0.000 0.790 86 S HN 0.032 nan 8.310 nan 0.000 0.510 87 L N 1.752 122.912 121.223 -0.104 0.000 2.436 87 L HA 0.341 4.681 4.340 -0.000 0.000 0.265 87 L C 1.299 178.080 176.870 -0.148 0.000 1.168 87 L CA -0.240 54.562 54.840 -0.064 0.000 0.815 87 L CB 0.388 42.435 42.059 -0.020 0.000 1.109 87 L HN 0.005 nan 8.230 nan 0.000 0.462 88 R N 1.981 122.403 120.500 -0.130 0.000 2.572 88 R HA 0.353 4.693 4.340 -0.000 0.000 0.370 88 R C -1.124 174.714 176.300 -0.770 0.000 1.005 88 R CA -0.031 55.809 56.100 -0.434 0.000 1.146 88 R CB 0.459 30.458 30.300 -0.501 0.000 1.390 88 R HN 0.391 nan 8.270 nan 0.000 0.553 89 F N -0.417 119.527 119.950 -0.010 0.000 2.668 89 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 89 F C -0.331 175.502 175.800 0.055 0.000 1.117 89 F CA -0.879 57.131 58.000 0.017 0.000 0.951 89 F CB 1.670 40.680 39.000 0.016 0.000 1.323 89 F HN -0.369 nan 8.300 nan 0.000 0.451 90 L N 1.398 122.783 121.223 0.270 0.000 2.341 90 L HA 0.668 5.008 4.340 -0.000 0.000 0.267 90 L C -0.698 176.281 176.870 0.181 0.000 1.009 90 L CA -0.957 54.007 54.840 0.207 0.000 0.819 90 L CB 2.530 44.684 42.059 0.159 0.000 1.323 90 L HN 0.577 nan 8.230 nan 0.000 0.425 91 R N 1.521 122.106 120.500 0.143 0.000 2.387 91 R HA 0.268 4.608 4.340 -0.000 0.000 0.314 91 R C -0.650 175.714 176.300 0.108 0.000 0.958 91 R CA -0.559 55.605 56.100 0.107 0.000 0.846 91 R CB 1.522 31.870 30.300 0.080 0.000 1.147 91 R HN 0.614 nan 8.270 nan 0.000 0.447 92 E N 3.699 123.955 120.200 0.094 0.000 2.129 92 E HA 0.041 4.390 4.350 -0.000 0.000 0.283 92 E C 0.622 177.279 176.600 0.094 0.000 1.080 92 E CA -0.323 56.132 56.400 0.092 0.000 0.867 92 E CB 1.109 30.854 29.700 0.073 0.000 1.056 92 E HN 0.554 nan 8.360 nan 0.000 0.404 93 V N 4.912 124.903 119.914 0.129 0.000 2.392 93 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 93 V C 2.066 178.230 176.094 0.116 0.000 1.059 93 V CA 1.549 63.943 62.300 0.156 0.000 1.051 93 V CB -0.355 31.657 31.823 0.315 0.000 0.658 93 V HN 0.681 nan 8.190 nan 0.000 0.455 94 V N 2.328 122.292 119.914 0.084 0.000 2.407 94 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 94 V C 1.696 177.819 176.094 0.047 0.000 1.055 94 V CA 2.669 65.003 62.300 0.057 0.000 1.049 94 V CB -0.419 31.422 31.823 0.030 0.000 0.662 94 V HN 0.963 nan 8.190 nan 0.000 0.455 95 N N -2.872 115.855 118.700 0.044 0.000 2.143 95 N HA 0.124 4.864 4.740 -0.000 0.000 0.229 95 N C 0.145 175.674 175.510 0.031 0.000 1.294 95 N CA 0.441 53.511 53.050 0.033 0.000 0.883 95 N CB 0.276 38.779 38.487 0.027 0.000 1.148 95 N HN 0.313 nan 8.380 nan 0.000 0.511 96 D N -0.167 120.257 120.400 0.040 0.000 3.012 96 D HA -0.194 4.446 4.640 -0.000 0.000 0.222 96 D C -0.855 175.459 176.300 0.023 0.000 1.167 96 D CA 0.650 54.669 54.000 0.032 0.000 0.854 96 D CB -1.877 38.935 40.800 0.020 0.000 1.107 96 D HN 0.606 nan 8.370 nan 0.000 0.421 97 N N 0.047 118.765 118.700 0.031 0.000 2.508 97 N HA 0.170 4.910 4.740 -0.000 0.000 0.264 97 N C 0.306 175.838 175.510 0.037 0.000 1.216 97 N CA -0.314 52.752 53.050 0.027 0.000 0.943 97 N CB 0.818 39.326 38.487 0.036 0.000 1.113 97 N HN 0.022 nan 8.380 nan 0.000 0.447 98 I N 2.964 123.547 120.570 0.022 0.000 2.377 98 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 98 I C -0.078 176.119 176.117 0.135 0.000 0.987 98 I CA -0.306 61.019 61.300 0.041 0.000 1.185 98 I CB 1.051 38.979 38.000 -0.120 0.000 1.341 98 I HN 0.334 nan 8.210 nan 0.000 0.455 99 L N 7.581 128.936 121.223 0.221 0.000 2.346 99 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 99 L C -2.310 174.739 176.870 0.299 0.000 1.007 99 L CA -1.873 53.100 54.840 0.223 0.000 0.818 99 L CB 2.330 44.474 42.059 0.141 0.000 1.284 99 L HN 0.316 nan 8.230 nan 0.000 0.424 100 P HA 0.124 nan 4.420 nan 0.000 0.271 100 P C -1.141 176.081 177.300 -0.130 0.000 1.216 100 P CA -0.290 62.754 63.100 -0.094 0.000 0.776 100 P CB 1.703 33.356 31.700 -0.078 0.000 0.881 101 L N 2.740 123.791 121.223 -0.287 0.000 2.381 101 L HA 0.528 4.868 4.340 -0.000 0.000 0.274 101 L C -0.594 176.113 176.870 -0.271 0.000 0.988 101 L CA -0.618 54.114 54.840 -0.180 0.000 0.824 101 L CB 2.015 43.998 42.059 -0.126 0.000 1.263 101 L HN 0.209 nan 8.230 nan 0.000 0.410 102 Q N 3.371 123.049 119.800 -0.203 0.000 2.309 102 Q HA 0.834 5.174 4.340 -0.000 0.000 0.264 102 Q C -1.237 174.455 176.000 -0.514 0.000 1.008 102 Q CA -0.315 55.250 55.803 -0.398 0.000 0.853 102 Q CB 2.131 30.617 28.738 -0.420 0.000 1.314 102 Q HN 0.826 nan 8.270 nan 0.000 0.448 103 A N 3.509 125.874 122.820 -0.759 0.000 2.292 103 A HA 0.720 5.040 4.320 -0.000 0.000 0.319 103 A C -1.379 175.673 177.584 -0.887 0.000 1.206 103 A CA -0.415 51.140 52.037 -0.803 0.000 0.835 103 A CB 0.182 18.397 19.000 -1.308 0.000 1.164 103 A HN 0.627 nan 8.150 nan 0.000 0.505 104 F N 4.181 123.945 119.950 -0.309 0.000 2.445 104 F HA 0.396 4.923 4.527 -0.000 0.000 0.348 104 F C -2.043 173.436 175.800 -0.535 0.000 1.125 104 F CA -2.447 55.288 58.000 -0.442 0.000 0.983 104 F CB 1.896 40.525 39.000 -0.619 0.000 1.198 104 F HN 0.365 nan 8.300 nan 0.000 0.436 105 P HA -0.041 nan 4.420 nan 0.000 0.269 105 P C -0.228 176.820 177.300 -0.420 0.000 1.215 105 P CA -0.248 62.764 63.100 -0.148 0.000 0.780 105 P CB 0.798 32.488 31.700 -0.016 0.000 0.898 106 N N 1.106 119.583 118.700 -0.371 0.000 2.356 106 N HA 0.108 4.848 4.740 -0.000 0.000 0.252 106 N C 1.453 176.940 175.510 -0.038 0.000 1.241 106 N CA 2.029 54.963 53.050 -0.192 0.000 0.861 106 N CB -0.591 37.853 38.487 -0.072 0.000 1.075 106 N HN 0.756 nan 8.380 nan 0.000 0.461 107 G N 0.930 109.811 108.800 0.136 0.000 2.157 107 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 107 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 107 G C 0.194 175.185 174.900 0.151 0.000 0.982 107 G CA 0.422 45.604 45.100 0.138 0.000 0.650 107 G HN 0.873 nan 8.290 nan 0.000 0.527 108 S N 0.332 116.128 115.700 0.160 0.000 2.585 108 S HA 0.548 5.018 4.470 -0.000 0.000 0.273 108 S C -0.615 174.191 174.600 0.344 0.000 1.339 108 S CA -0.336 57.975 58.200 0.185 0.000 1.028 108 S CB 1.342 64.602 63.200 0.099 0.000 0.906 108 S HN 0.005 nan 8.310 nan 0.000 0.528 109 P HA 0.142 nan 4.420 nan 0.000 0.241 109 P C -0.219 177.259 177.300 0.297 0.000 1.191 109 P CA 0.292 63.572 63.100 0.300 0.000 0.771 109 P CB 0.130 31.938 31.700 0.179 0.000 0.929 110 R N 1.188 121.816 120.500 0.214 0.000 2.198 110 R HA 0.544 4.884 4.340 -0.000 0.000 0.339 110 R C -0.412 175.819 176.300 -0.115 0.000 1.020 110 R CA -0.720 55.368 56.100 -0.020 0.000 0.864 110 R CB -0.513 29.665 30.300 -0.204 0.000 1.105 110 R HN -0.102 nan 8.270 nan 0.000 0.463 111 A N 7.040 129.520 122.820 -0.567 0.000 2.445 111 A HA 0.386 4.706 4.320 -0.000 0.000 0.242 111 A C -2.001 175.147 177.584 -0.726 0.000 1.075 111 A CA -1.057 50.334 52.037 -1.076 0.000 0.777 111 A CB -0.279 17.929 19.000 -1.320 0.000 1.013 111 A HN 0.740 nan 8.150 nan 0.000 0.493 112 P HA 0.409 nan 4.420 nan 0.000 0.276 112 P C -0.464 176.489 177.300 -0.578 0.000 1.252 112 P CA -0.086 62.352 63.100 -1.103 0.000 0.802 112 P CB 1.039 31.774 31.700 -1.608 0.000 1.035 113 V N -3.355 116.332 119.914 -0.379 0.000 3.102 113 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 113 V C -0.226 175.783 176.094 -0.141 0.000 1.135 113 V CA -1.585 60.580 62.300 -0.224 0.000 1.022 113 V CB 1.121 32.859 31.823 -0.142 0.000 1.056 113 V HN 0.694 nan 8.190 nan 0.000 0.436 114 A N 1.090 123.861 122.820 -0.082 0.000 2.511 114 A HA 0.560 4.880 4.320 -0.000 0.000 0.242 114 A C 1.512 179.155 177.584 0.098 0.000 1.069 114 A CA 0.792 52.825 52.037 -0.007 0.000 0.763 114 A CB -0.614 18.394 19.000 0.013 0.000 1.001 114 A HN 2.886 nan 8.150 nan 0.000 0.498 115 G N 0.597 109.480 108.800 0.138 0.000 2.194 115 G HA2 0.161 4.121 3.960 -0.000 0.000 0.236 115 G HA3 0.161 4.121 3.960 -0.000 0.000 0.236 115 G C 0.584 175.531 174.900 0.077 0.000 0.987 115 G CA 0.379 45.636 45.100 0.261 0.000 0.635 115 G HN 2.178 nan 8.290 nan 0.000 0.520 116 A N 0.368 123.201 122.820 0.021 0.000 2.371 116 A HA 0.713 5.033 4.320 -0.000 0.000 0.257 116 A C 0.648 178.257 177.584 0.042 0.000 1.089 116 A CA -0.112 51.940 52.037 0.026 0.000 0.794 116 A CB 0.374 19.390 19.000 0.027 0.000 1.029 116 A HN 0.847 nan 8.150 nan 0.000 0.488 117 L N 1.512 122.778 121.223 0.073 0.000 2.380 117 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 117 L C -0.328 176.625 176.870 0.137 0.000 1.138 117 L CA -0.362 54.519 54.840 0.067 0.000 0.832 117 L CB 0.889 42.952 42.059 0.007 0.000 1.124 117 L HN 0.639 nan 8.230 nan 0.000 0.454 118 L N 5.435 126.729 121.223 0.118 0.000 2.325 118 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 118 L C -0.606 176.305 176.870 0.068 0.000 1.004 118 L CA -0.160 54.735 54.840 0.091 0.000 0.823 118 L CB 1.144 43.227 42.059 0.040 0.000 1.236 118 L HN 0.269 nan 8.230 nan 0.000 0.415 119 I N 4.177 124.729 120.570 -0.031 0.000 2.441 119 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 119 I C -0.505 175.575 176.117 -0.061 0.000 0.994 119 I CA -0.622 60.699 61.300 0.035 0.000 1.144 119 I CB 1.438 39.456 38.000 0.030 0.000 1.314 119 I HN 0.576 nan 8.210 nan 0.000 0.445 120 W N 3.258 124.569 121.300 0.017 0.000 2.551 120 W HA 0.238 4.898 4.660 -0.000 0.000 0.330 120 W C 0.086 176.680 176.519 0.125 0.000 1.063 120 W CA -0.246 57.162 57.345 0.105 0.000 1.222 120 W CB 2.189 31.798 29.460 0.249 0.000 1.349 120 W HN 0.457 nan 8.180 nan 0.000 0.536 121 D N 1.994 122.564 120.400 0.283 0.000 2.354 121 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 121 D C -0.044 176.381 176.300 0.207 0.000 1.138 121 D CA -0.081 54.017 54.000 0.163 0.000 0.958 121 D CB 1.087 41.879 40.800 -0.012 0.000 1.144 121 D HN 0.216 nan 8.370 nan 0.000 0.458 122 K N 0.151 120.555 120.400 0.008 0.000 2.319 122 K HA 0.514 4.834 4.320 -0.000 0.000 0.265 122 K C 0.280 176.908 176.600 0.047 0.000 1.000 122 K CA -0.627 55.699 56.287 0.064 0.000 0.943 122 K CB 0.458 32.898 32.500 -0.100 0.000 0.950 122 K HN 0.498 nan 8.250 nan 0.000 0.485 123 G N 0.034 108.884 108.800 0.085 0.000 2.326 123 G HA2 0.366 4.326 3.960 -0.000 0.000 0.478 123 G HA3 0.366 4.326 3.960 -0.000 0.000 0.478 123 G C 0.179 175.076 174.900 -0.005 0.000 1.551 123 G CA -0.107 45.012 45.100 0.032 0.000 0.946 123 G HN 1.075 nan 8.290 nan 0.000 0.671 124 G N 0.871 109.641 108.800 -0.051 0.000 2.634 124 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.309 124 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.309 124 G C 1.223 175.984 174.900 -0.232 0.000 1.265 124 G CA 1.463 46.487 45.100 -0.126 0.000 0.998 124 G HN 2.083 nan 8.290 nan 0.000 0.551 125 E N 0.254 120.165 120.200 -0.481 0.000 2.219 125 E HA -0.032 4.317 4.350 -0.000 0.000 0.198 125 E C 1.734 177.996 176.600 -0.564 0.000 0.998 125 E CA 1.866 57.831 56.400 -0.724 0.000 0.818 125 E CB -0.312 28.484 29.700 -1.507 0.000 0.741 125 E HN 0.497 nan 8.360 nan 0.000 0.477 126 F N 0.083 119.888 119.950 -0.241 0.000 2.916 126 F HA 0.223 4.750 4.527 -0.000 0.000 0.294 126 F C 1.330 177.115 175.800 -0.026 0.000 1.189 126 F CA -0.967 56.948 58.000 -0.142 0.000 1.369 126 F CB 0.249 39.181 39.000 -0.114 0.000 0.961 126 F HN -0.142 nan 8.300 nan 0.000 0.508 127 K N 2.498 122.950 120.400 0.087 0.000 2.552 127 K HA -0.334 3.986 4.320 -0.000 0.000 0.190 127 K C 1.216 177.878 176.600 0.103 0.000 0.671 127 K CA 2.717 59.046 56.287 0.070 0.000 0.868 127 K CB -0.754 31.781 32.500 0.059 0.000 0.308 127 K HN 0.460 nan 8.250 nan 0.000 1.037 128 D N -1.879 118.599 120.400 0.130 0.000 2.431 128 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 128 D C 0.962 177.435 176.300 0.289 0.000 1.130 128 D CA 0.855 54.951 54.000 0.160 0.000 0.834 128 D CB 0.119 40.997 40.800 0.129 0.000 0.985 128 D HN 0.554 nan 8.370 nan 0.000 0.504 129 T N -3.464 111.262 114.554 0.286 0.000 3.034 129 T HA 0.405 4.755 4.350 -0.000 0.000 0.248 129 T C 1.345 176.291 174.700 0.410 0.000 1.040 129 T CA 0.664 62.953 62.100 0.315 0.000 1.107 129 T CB 0.430 69.424 68.868 0.210 0.000 0.932 129 T HN 0.408 nan 8.240 nan 0.000 0.474 130 G N 1.177 110.203 108.800 0.377 0.000 2.642 130 G HA2 0.073 4.033 3.960 -0.000 0.000 0.231 130 G HA3 0.073 4.033 3.960 -0.000 0.000 0.231 130 G C -0.557 174.424 174.900 0.135 0.000 1.338 130 G CA 0.055 45.383 45.100 0.381 0.000 0.883 130 G HN 1.135 nan 8.290 nan 0.000 0.570 131 H N -2.258 116.783 119.070 -0.048 0.000 3.003 131 H HA 0.727 5.283 4.556 -0.000 0.000 0.327 131 H C -1.349 174.025 175.328 0.077 0.000 1.353 131 H CA 0.233 56.074 56.048 -0.346 0.000 1.142 131 H CB 1.882 30.730 29.762 -1.524 0.000 1.864 131 H HN 1.584 nan 8.280 nan 0.000 0.529 132 V N 1.979 121.477 119.914 -0.693 0.000 2.851 132 V HA 0.920 5.040 4.120 -0.000 0.000 0.307 132 V C -1.422 174.423 176.094 -0.416 0.000 1.129 132 V CA 0.384 62.522 62.300 -0.270 0.000 0.932 132 V CB 1.214 32.989 31.823 -0.080 0.000 1.024 132 V HN 1.197 nan 8.190 nan 0.000 0.426 133 A N 6.441 129.275 122.820 0.023 0.000 2.530 133 A HA 0.946 5.266 4.320 -0.000 0.000 0.288 133 A C -1.562 176.108 177.584 0.144 0.000 1.172 133 A CA -0.736 51.382 52.037 0.135 0.000 0.733 133 A CB 1.822 21.009 19.000 0.310 0.000 1.320 133 A HN 0.708 nan 8.150 nan 0.000 0.419 134 I N 1.255 121.895 120.570 0.116 0.000 2.378 134 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 134 I C -0.285 175.817 176.117 -0.025 0.000 0.992 134 I CA -0.424 60.839 61.300 -0.061 0.000 1.154 134 I CB 1.155 38.880 38.000 -0.459 0.000 1.315 134 I HN 0.496 nan 8.210 nan 0.000 0.448 135 I N 5.821 126.375 120.570 -0.026 0.000 2.452 135 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 135 I C 1.462 177.560 176.117 -0.032 0.000 1.079 135 I CA 0.159 61.440 61.300 -0.032 0.000 1.387 135 I CB 1.113 39.059 38.000 -0.091 0.000 1.404 135 I HN 0.710 nan 8.210 nan 0.000 0.522 136 T N 1.906 116.456 114.554 -0.006 0.000 3.034 136 T HA 0.211 4.561 4.350 -0.000 0.000 0.248 136 T C 0.589 175.285 174.700 -0.007 0.000 1.040 136 T CA 0.057 62.184 62.100 0.045 0.000 1.107 136 T CB 0.336 69.281 68.868 0.130 0.000 0.932 136 T HN 0.599 nan 8.240 nan 0.000 0.474 137 Q N 0.476 120.214 119.800 -0.103 0.000 2.345 137 Q HA 0.610 4.950 4.340 -0.000 0.000 0.275 137 Q C -1.911 173.878 176.000 -0.352 0.000 1.063 137 Q CA -1.005 54.659 55.803 -0.232 0.000 0.819 137 Q CB 2.623 31.210 28.738 -0.252 0.000 1.356 137 Q HN 0.110 nan 8.270 nan 0.000 0.418 138 L N 2.531 123.486 121.223 -0.447 0.000 2.341 138 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 138 L C -0.341 176.200 176.870 -0.548 0.000 1.005 138 L CA -0.348 54.257 54.840 -0.392 0.000 0.818 138 L CB 1.077 42.973 42.059 -0.270 0.000 1.259 138 L HN 0.703 nan 8.230 nan 0.000 0.418 139 H N 0.777 119.787 119.070 -0.100 0.000 2.906 139 H HA 0.326 4.882 4.556 0.000 0.000 0.337 139 H C 0.889 176.183 175.328 -0.057 0.000 1.257 139 H CA -0.066 55.934 56.048 -0.079 0.000 1.192 139 H CB 1.522 31.226 29.762 -0.096 0.000 1.912 139 H HN 0.651 nan 8.280 nan 0.000 0.573 140 G N 0.462 109.329 108.800 0.112 0.000 2.599 140 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 140 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 140 G C 0.698 175.616 174.900 0.029 0.000 1.193 140 G CA 1.743 46.871 45.100 0.047 0.000 0.778 140 G HN 0.729 nan 8.290 nan 0.000 0.589 141 N N -1.282 117.431 118.700 0.022 0.000 2.240 141 N HA 0.220 4.960 4.740 -0.000 0.000 0.240 141 N C -0.217 175.292 175.510 -0.002 0.000 1.277 141 N CA -0.260 52.792 53.050 0.004 0.000 0.873 141 N CB 0.482 38.964 38.487 -0.008 0.000 1.222 141 N HN 0.619 nan 8.380 nan 0.000 0.507 142 K N -0.757 119.649 120.400 0.010 0.000 2.551 142 K HA 0.661 4.981 4.320 -0.000 0.000 0.269 142 K C -1.414 175.172 176.600 -0.023 0.000 0.949 142 K CA -1.043 55.235 56.287 -0.014 0.000 0.849 142 K CB 2.215 34.690 32.500 -0.041 0.000 1.411 142 K HN -0.066 nan 8.250 nan 0.000 0.432 143 V N -1.366 118.505 119.914 -0.072 0.000 2.735 143 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 143 V C -0.922 175.087 176.094 -0.142 0.000 1.061 143 V CA -1.059 61.169 62.300 -0.121 0.000 0.913 143 V CB 1.676 33.415 31.823 -0.141 0.000 1.005 143 V HN 0.831 nan 8.190 nan 0.000 0.428 144 R N 3.764 124.146 120.500 -0.196 0.000 2.460 144 R HA 0.818 5.158 4.340 -0.000 0.000 0.303 144 R C -0.491 175.785 176.300 -0.040 0.000 0.968 144 R CA -0.555 55.388 56.100 -0.262 0.000 0.889 144 R CB 2.007 31.946 30.300 -0.602 0.000 1.123 144 R HN 0.974 nan 8.270 nan 0.000 0.455 145 I N -1.598 119.032 120.570 0.100 0.000 3.002 145 I HA 0.862 5.032 4.170 -0.000 0.000 0.310 145 I C -0.934 175.313 176.117 0.216 0.000 1.087 145 I CA -1.175 60.219 61.300 0.158 0.000 1.017 145 I CB 2.457 40.587 38.000 0.216 0.000 1.226 145 I HN 0.567 nan 8.210 nan 0.000 0.443 146 A N 3.491 126.405 122.820 0.157 0.000 2.355 146 A HA 0.835 5.155 4.320 -0.000 0.000 0.317 146 A C -0.718 176.851 177.584 -0.026 0.000 1.094 146 A CA -0.375 51.706 52.037 0.073 0.000 0.764 146 A CB 1.178 20.280 19.000 0.169 0.000 1.230 146 A HN 0.947 nan 8.150 nan 0.000 0.448 147 E N 1.501 121.507 120.200 -0.322 0.000 2.437 147 E HA 0.490 4.840 4.350 -0.000 0.000 0.280 147 E C -1.500 174.831 176.600 -0.447 0.000 1.044 147 E CA -0.805 55.423 56.400 -0.286 0.000 0.826 147 E CB 1.035 30.789 29.700 0.090 0.000 1.358 147 E HN 0.572 nan 8.360 nan 0.000 0.459 148 Q N 0.205 119.897 119.800 -0.181 0.000 2.351 148 Q HA 0.342 4.682 4.340 -0.000 0.000 0.273 148 Q C -0.689 175.344 176.000 0.054 0.000 1.077 148 Q CA -0.630 55.124 55.803 -0.081 0.000 0.843 148 Q CB 1.196 30.010 28.738 0.126 0.000 1.367 148 Q HN 0.697 nan 8.270 nan 0.000 0.449 149 N N 0.207 118.898 118.700 -0.014 0.000 2.818 149 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 149 N C -0.813 174.600 175.510 -0.161 0.000 1.108 149 N CA 1.032 54.092 53.050 0.018 0.000 0.745 149 N CB -0.966 37.660 38.487 0.232 0.000 1.104 149 N HN 0.352 nan 8.380 nan 0.000 0.557 150 V N -1.214 118.494 119.914 -0.343 0.000 3.161 150 V HA 0.395 4.515 4.120 -0.000 0.000 0.221 150 V C 0.577 176.485 176.094 -0.311 0.000 1.296 150 V CA 0.424 62.589 62.300 -0.225 0.000 1.306 150 V CB 0.204 31.945 31.823 -0.137 0.000 1.171 150 V HN 0.096 nan 8.190 nan 0.000 0.513 151 I N 1.004 121.366 120.570 -0.346 0.000 2.331 151 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 151 I C 0.647 176.506 176.117 -0.430 0.000 0.998 151 I CA 0.146 61.281 61.300 -0.275 0.000 1.267 151 I CB 0.961 38.861 38.000 -0.167 0.000 1.386 151 I HN 0.263 nan 8.210 nan 0.000 0.476 152 H N 3.275 122.313 119.070 -0.053 0.000 2.784 152 H HA 0.283 4.839 4.556 -0.000 0.000 0.273 152 H C 0.055 175.342 175.328 -0.068 0.000 1.112 152 H CA -0.034 55.977 56.048 -0.061 0.000 1.162 152 H CB 0.484 30.216 29.762 -0.049 0.000 1.586 152 H HN 0.534 nan 8.280 nan 0.000 0.548 153 S N 0.968 116.667 115.700 -0.003 0.000 2.593 153 S HA 0.481 4.951 4.470 -0.000 0.000 0.297 153 S C -2.865 171.686 174.600 -0.083 0.000 1.112 153 S CA -1.795 56.386 58.200 -0.030 0.000 1.043 153 S CB 2.473 65.656 63.200 -0.029 0.000 1.054 153 S HN -0.142 nan 8.310 nan 0.000 0.516 154 P HA 0.143 nan 4.420 nan 0.000 0.265 154 P C -0.731 176.490 177.300 -0.133 0.000 1.187 154 P CA -0.054 62.978 63.100 -0.113 0.000 0.766 154 P CB 0.263 31.911 31.700 -0.086 0.000 0.820 155 L N 4.988 126.112 121.223 -0.166 0.000 2.399 155 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 155 L C -1.758 175.010 176.870 -0.171 0.000 1.114 155 L CA -2.080 52.639 54.840 -0.200 0.000 0.804 155 L CB 0.023 41.936 42.059 -0.244 0.000 1.146 155 L HN 0.249 nan 8.230 nan 0.000 0.451 156 P HA -0.003 nan 4.420 nan 0.000 0.268 156 P C -0.800 176.427 177.300 -0.123 0.000 1.208 156 P CA -0.353 62.659 63.100 -0.146 0.000 0.777 156 P CB 0.310 31.909 31.700 -0.168 0.000 0.875 157 Q N 1.144 120.898 119.800 -0.077 0.000 2.286 157 Q HA 0.146 4.486 4.340 -0.000 0.000 0.290 157 Q C 1.537 177.509 176.000 -0.046 0.000 1.049 157 Q CA 1.606 57.380 55.803 -0.049 0.000 0.923 157 Q CB -0.073 28.647 28.738 -0.030 0.000 1.183 157 Q HN 0.897 nan 8.270 nan 0.000 0.383 158 G N 2.704 111.488 108.800 -0.028 0.000 2.184 158 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 158 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 158 G C 0.241 175.127 174.900 -0.023 0.000 0.975 158 G CA 0.640 45.735 45.100 -0.009 0.000 0.642 158 G HN 0.564 nan 8.290 nan 0.000 0.536 159 Q N 0.424 120.155 119.800 -0.115 0.000 2.322 159 Q HA 0.509 4.849 4.340 -0.000 0.000 0.256 159 Q C 0.654 176.515 176.000 -0.232 0.000 0.960 159 Q CA -0.326 55.312 55.803 -0.276 0.000 0.934 159 Q CB 0.330 28.737 28.738 -0.552 0.000 1.200 159 Q HN 0.534 nan 8.270 nan 0.000 0.435 160 Q N 5.296 125.060 119.800 -0.059 0.000 2.225 160 Q HA 0.174 4.514 4.340 -0.000 0.000 0.259 160 Q C -1.108 175.020 176.000 0.212 0.000 0.872 160 Q CA -0.175 55.685 55.803 0.094 0.000 1.042 160 Q CB 0.510 29.366 28.738 0.197 0.000 1.142 160 Q HN 0.552 nan 8.270 nan 0.000 0.463 161 W N -1.240 120.082 121.300 0.037 0.000 3.118 161 W HA 0.332 4.992 4.660 -0.000 0.000 0.328 161 W C 0.190 176.699 176.519 -0.016 0.000 1.239 161 W CA -0.777 56.581 57.345 0.022 0.000 1.176 161 W CB 0.449 29.936 29.460 0.044 0.000 1.433 161 W HN -0.077 nan 8.180 nan 0.000 0.562 162 T N -1.445 113.247 114.554 0.230 0.000 3.042 162 T HA 0.329 4.679 4.350 -0.000 0.000 0.245 162 T C 0.537 175.390 174.700 0.256 0.000 1.029 162 T CA 0.301 62.441 62.100 0.067 0.000 1.120 162 T CB 0.662 69.517 68.868 -0.021 0.000 0.917 162 T HN 0.416 nan 8.240 nan 0.000 0.467 163 R N 0.058 120.840 120.500 0.469 0.000 2.799 163 R HA 0.606 4.946 4.340 -0.000 0.000 0.270 163 R C -1.500 174.980 176.300 0.301 0.000 1.010 163 R CA -0.703 55.643 56.100 0.410 0.000 0.916 163 R CB 2.155 32.591 30.300 0.227 0.000 1.228 163 R HN 0.207 nan 8.270 nan 0.000 0.469 164 E N 2.006 122.285 120.200 0.131 0.000 2.176 164 E HA 0.393 4.742 4.350 -0.000 0.000 0.267 164 E C -1.011 175.589 176.600 0.000 0.000 0.893 164 E CA -0.484 55.856 56.400 -0.100 0.000 0.761 164 E CB 1.723 31.284 29.700 -0.233 0.000 1.133 164 E HN 0.243 nan 8.360 nan 0.000 0.409 165 L N 2.454 123.680 121.223 0.005 0.000 2.334 165 L HA 0.414 4.754 4.340 -0.000 0.000 0.276 165 L C 0.267 177.142 176.870 0.007 0.000 1.014 165 L CA -0.783 54.085 54.840 0.046 0.000 0.815 165 L CB 1.704 43.824 42.059 0.103 0.000 1.268 165 L HN 0.534 nan 8.230 nan 0.000 0.428 166 E N 3.134 123.344 120.200 0.017 0.000 2.373 166 E HA 0.248 4.598 4.350 -0.000 0.000 0.267 166 E C -0.999 175.607 176.600 0.009 0.000 1.032 166 E CA -0.388 56.015 56.400 0.005 0.000 0.889 166 E CB 1.223 30.928 29.700 0.009 0.000 0.984 166 E HN 0.489 nan 8.360 nan 0.000 0.425 167 M N 5.272 124.872 119.600 0.000 0.000 2.134 167 M HA 0.288 4.768 4.480 -0.000 0.000 0.310 167 M C -1.811 174.493 176.300 0.007 0.000 0.966 167 M CA -0.811 54.494 55.300 0.008 0.000 0.922 167 M CB 1.438 34.034 32.600 -0.006 0.000 1.537 167 M HN 0.263 nan 8.290 nan 0.000 0.424 168 V N 5.865 125.785 119.914 0.010 0.000 2.383 168 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 168 V C -0.416 175.636 176.094 -0.069 0.000 1.036 168 V CA -0.624 61.665 62.300 -0.019 0.000 0.889 168 V CB 1.342 33.161 31.823 -0.008 0.000 0.985 168 V HN 0.650 nan 8.190 nan 0.000 0.459 169 V N 5.552 125.390 119.914 -0.128 0.000 2.293 169 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 169 V C -0.098 175.866 176.094 -0.217 0.000 1.021 169 V CA -0.423 61.701 62.300 -0.294 0.000 0.815 169 V CB 0.768 32.399 31.823 -0.319 0.000 1.025 169 V HN 0.948 nan 8.190 nan 0.000 0.448 170 E N 3.776 123.854 120.200 -0.202 0.000 2.292 170 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 170 E C -0.524 176.010 176.600 -0.109 0.000 0.881 170 E CA -0.898 55.427 56.400 -0.124 0.000 0.754 170 E CB 1.681 31.338 29.700 -0.072 0.000 1.201 170 E HN 0.622 nan 8.360 nan 0.000 0.425 171 N N 1.488 120.139 118.700 -0.081 0.000 2.727 171 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 171 N C 0.650 176.128 175.510 -0.054 0.000 1.048 171 N CA 1.276 54.295 53.050 -0.052 0.000 0.714 171 N CB -1.146 37.323 38.487 -0.031 0.000 0.959 171 N HN 1.070 nan 8.380 nan 0.000 0.544 172 G N -2.055 106.689 108.800 -0.093 0.000 2.155 172 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 172 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 172 G C 0.291 175.153 174.900 -0.065 0.000 0.983 172 G CA 0.624 45.684 45.100 -0.068 0.000 0.676 172 G HN 0.610 nan 8.290 nan 0.000 0.528 173 C N -0.570 118.641 119.300 -0.147 0.000 2.529 173 C HA 0.783 5.243 4.460 -0.000 0.000 0.329 173 C C -0.344 174.514 174.990 -0.219 0.000 1.194 173 C CA -1.125 57.871 59.018 -0.036 0.000 1.779 173 C CB 0.983 28.740 27.740 0.028 0.000 2.322 173 C HN 0.323 nan 8.230 nan 0.000 0.500 174 Y N 0.702 121.089 120.300 0.144 0.000 2.328 174 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 174 Y C 0.535 176.579 175.900 0.240 0.000 0.960 174 Y CA -0.324 57.864 58.100 0.147 0.000 1.134 174 Y CB 1.544 40.074 38.460 0.117 0.000 1.166 174 Y HN 0.551 nan 8.280 nan 0.000 0.464 175 T N 5.075 119.768 114.554 0.231 0.000 2.841 175 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 175 T C -0.480 174.307 174.700 0.146 0.000 0.991 175 T CA -0.693 61.528 62.100 0.201 0.000 0.966 175 T CB 0.759 69.688 68.868 0.102 0.000 0.962 175 T HN 0.374 nan 8.240 nan 0.000 0.438 176 L N 3.222 124.544 121.223 0.165 0.000 2.325 176 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 176 L C 0.287 177.200 176.870 0.072 0.000 1.054 176 L CA -0.781 54.110 54.840 0.087 0.000 0.804 176 L CB 1.146 43.245 42.059 0.066 0.000 1.200 176 L HN 0.399 nan 8.230 nan 0.000 0.436 177 K N 1.778 122.219 120.400 0.069 0.000 2.274 177 K HA 0.293 4.613 4.320 -0.000 0.000 0.262 177 K C -0.992 175.686 176.600 0.129 0.000 0.961 177 K CA -0.881 55.456 56.287 0.083 0.000 0.833 177 K CB 1.959 34.494 32.500 0.059 0.000 1.102 177 K HN 0.390 nan 8.250 nan 0.000 0.436 178 D N 0.839 121.357 120.400 0.197 0.000 2.358 178 D HA -0.001 4.639 4.640 -0.000 0.000 0.244 178 D C 1.138 177.552 176.300 0.191 0.000 1.163 178 D CA -0.020 54.176 54.000 0.327 0.000 0.945 178 D CB 1.266 42.405 40.800 0.566 0.000 1.152 178 D HN 0.610 nan 8.370 nan 0.000 0.451 179 T N -0.967 113.662 114.554 0.125 0.000 2.951 179 T HA 0.026 4.375 4.350 -0.000 0.000 0.268 179 T C 1.075 175.637 174.700 -0.231 0.000 1.073 179 T CA 0.499 62.528 62.100 -0.118 0.000 1.134 179 T CB -0.361 68.337 68.868 -0.284 0.000 0.884 179 T HN 0.235 nan 8.240 nan 0.000 0.479 180 F N 1.864 121.840 119.950 0.044 0.000 2.370 180 F HA 0.442 4.969 4.527 -0.000 0.000 0.324 180 F C 1.169 176.969 175.800 0.001 0.000 1.116 180 F CA -1.097 56.883 58.000 -0.033 0.000 1.123 180 F CB 0.799 39.700 39.000 -0.166 0.000 1.238 180 F HN -0.118 nan 8.300 nan 0.000 0.536 181 D N -0.400 120.105 120.400 0.175 0.000 2.392 181 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 181 D C 0.935 177.281 176.300 0.076 0.000 1.046 181 D CA 0.644 54.703 54.000 0.100 0.000 0.865 181 D CB -0.094 40.742 40.800 0.060 0.000 0.969 181 D HN 0.522 nan 8.370 nan 0.000 0.509 182 D N -0.103 120.331 120.400 0.057 0.000 2.402 182 D HA -0.006 4.634 4.640 -0.000 0.000 0.216 182 D C 0.527 176.825 176.300 -0.003 0.000 1.128 182 D CA -0.111 53.895 54.000 0.011 0.000 0.833 182 D CB -0.405 40.380 40.800 -0.025 0.000 0.971 182 D HN 0.014 nan 8.370 nan 0.000 0.503 183 T N -3.126 111.454 114.554 0.044 0.000 2.897 183 T HA 0.642 4.992 4.350 -0.000 0.000 0.278 183 T C 0.037 174.858 174.700 0.202 0.000 0.981 183 T CA -0.580 61.584 62.100 0.107 0.000 0.973 183 T CB 1.676 70.643 68.868 0.165 0.000 1.092 183 T HN -0.097 nan 8.240 nan 0.000 0.543 184 T N 1.413 116.141 114.554 0.289 0.000 2.890 184 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 184 T C -0.278 174.491 174.700 0.114 0.000 0.993 184 T CA -0.515 61.682 62.100 0.160 0.000 0.979 184 T CB 0.398 69.309 68.868 0.073 0.000 0.967 184 T HN 0.576 nan 8.240 nan 0.000 0.441 185 I N 4.434 124.944 120.570 -0.101 0.000 2.337 185 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 185 I C 1.253 177.161 176.117 -0.348 0.000 1.046 185 I CA -0.338 60.705 61.300 -0.428 0.000 1.324 185 I CB 1.202 38.911 38.000 -0.484 0.000 1.409 185 I HN 0.612 nan 8.210 nan 0.000 0.494 186 L N 6.037 126.984 121.223 -0.459 0.000 2.044 186 L HA 0.154 4.494 4.340 -0.000 0.000 0.205 186 L C 1.172 177.510 176.870 -0.887 0.000 1.075 186 L CA 0.883 55.297 54.840 -0.710 0.000 0.747 186 L CB -0.331 41.104 42.059 -1.041 0.000 0.903 186 L HN 0.883 nan 8.230 nan 0.000 0.435 187 G N -2.149 106.185 108.800 -0.776 0.000 2.350 187 G HA2 0.092 4.052 3.960 -0.000 0.000 0.276 187 G HA3 0.092 4.052 3.960 -0.000 0.000 0.276 187 G C -2.308 172.557 174.900 -0.059 0.000 1.313 187 G CA -0.419 44.388 45.100 -0.488 0.000 0.903 187 G HN 0.150 nan 8.290 nan 0.000 0.490 188 W N -1.045 120.374 121.300 0.197 0.000 2.762 188 W HA 0.886 5.546 4.660 -0.000 0.000 0.355 188 W C -0.332 176.392 176.519 0.341 0.000 1.124 188 W CA -1.360 56.098 57.345 0.189 0.000 1.141 188 W CB 1.224 30.718 29.460 0.057 0.000 1.432 188 W HN 0.526 nan 8.180 nan 0.000 0.586 189 M N 2.338 122.201 119.600 0.438 0.000 2.393 189 M HA 0.579 5.059 4.480 -0.000 0.000 0.299 189 M C -1.141 175.329 176.300 0.283 0.000 1.103 189 M CA -0.703 54.772 55.300 0.292 0.000 0.910 189 M CB 2.375 35.033 32.600 0.096 0.000 1.659 189 M HN 0.427 nan 8.290 nan 0.000 0.445 190 I N 1.331 122.096 120.570 0.324 0.000 2.647 190 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 190 I C -0.321 175.882 176.117 0.143 0.000 1.078 190 I CA -0.928 60.503 61.300 0.220 0.000 1.048 190 I CB 2.301 40.441 38.000 0.233 0.000 1.239 190 I HN 0.597 nan 8.210 nan 0.000 0.421 191 Q N 4.450 124.291 119.800 0.068 0.000 2.300 191 Q HA 0.220 4.560 4.340 -0.000 0.000 0.262 191 Q C -0.904 175.135 176.000 0.065 0.000 1.109 191 Q CA 0.736 56.567 55.803 0.047 0.000 0.905 191 Q CB 0.616 29.374 28.738 0.034 0.000 1.280 191 Q HN 0.804 nan 8.270 nan 0.000 0.426 192 T N 2.290 116.873 114.554 0.048 0.000 2.977 192 T HA 0.190 4.540 4.350 -0.000 0.000 0.345 192 T C -1.027 173.674 174.700 0.001 0.000 1.562 192 T CA -0.657 61.474 62.100 0.053 0.000 1.090 192 T CB 1.296 70.230 68.868 0.110 0.000 1.383 192 T HN 0.603 nan 8.240 nan 0.000 0.484 193 E N 0.000 120.205 120.200 0.009 0.000 2.725 193 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 193 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 193 E CB 0.000 29.709 29.700 0.016 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440