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 2c2q_1_A DATA FIRST_RESID 7 DATA SEQUENCE VPDLTGSGEY LVPDVLQPGL TLVLVGTAPS GISARARAYY ANPENKFWRT DATA SEQUENCE LHAVGLTPRQ LVPQEYATLP QYGLGLTDVA KRHSGVAAAL PGEAWRPDEL DATA SEQUENCE RRKVEHYRPR IVAFTSKRGA SETLGVPTGK LPYGPQPQPL DWPAETELWV DATA SEQUENCE LPSTSPLGHN HFRLEPWQAL GDRVRELRGA AEA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.033 176.094 -0.102 0.000 1.182 7 V CA 0.000 62.192 62.300 -0.181 0.000 1.235 7 V CB 0.000 31.528 31.823 -0.492 0.000 1.184 8 P HA 0.348 nan 4.420 nan 0.000 0.269 8 P C -1.049 176.256 177.300 0.009 0.000 1.215 8 P CA -0.074 63.028 63.100 0.002 0.000 0.780 8 P CB 0.234 31.991 31.700 0.094 0.000 0.898 9 D N 0.484 120.865 120.400 -0.032 0.000 2.393 9 D HA -0.005 4.625 4.640 -0.016 0.000 0.246 9 D C 1.033 177.362 176.300 0.048 0.000 1.275 9 D CA -0.336 53.668 54.000 0.006 0.000 0.979 9 D CB 0.194 40.978 40.800 -0.026 0.000 1.101 9 D HN 0.199 nan 8.370 nan 0.000 0.505 10 L N -1.074 120.203 121.223 0.089 0.000 2.275 10 L HA -0.073 4.257 4.340 -0.016 0.000 0.215 10 L C 2.001 178.980 176.870 0.181 0.000 1.119 10 L CA 1.563 56.500 54.840 0.161 0.000 0.790 10 L CB -0.601 41.537 42.059 0.133 0.000 0.919 10 L HN 0.674 nan 8.230 nan 0.000 0.443 11 T N -4.461 110.095 114.554 0.005 0.000 3.069 11 T HA 0.249 4.590 4.350 -0.016 0.000 0.252 11 T C 1.298 175.671 174.700 -0.544 0.000 1.053 11 T CA 0.310 62.369 62.100 -0.068 0.000 0.964 11 T CB 0.579 69.430 68.868 -0.028 0.000 1.005 11 T HN 0.361 nan 8.240 nan 0.000 0.532 12 G N 1.475 109.745 108.800 -0.883 0.000 2.246 12 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.273 12 G HA3 -0.241 3.710 3.960 -0.016 0.000 0.273 12 G C 0.399 174.990 174.900 -0.514 0.000 1.055 12 G CA 0.091 44.463 45.100 -1.213 0.000 0.851 12 G HN 1.289 nan 8.290 nan 0.000 0.500 13 S N -2.533 112.989 115.700 -0.297 0.000 3.783 13 S HA 0.057 4.518 4.470 -0.016 0.000 0.360 13 S C 2.676 177.193 174.600 -0.138 0.000 1.006 13 S CA 1.736 59.839 58.200 -0.162 0.000 1.115 13 S CB -1.376 61.748 63.200 -0.126 0.000 0.893 13 S HN 2.698 nan 8.310 nan 0.000 0.475 14 G N 0.273 108.990 108.800 -0.137 0.000 2.175 14 G HA2 -0.373 3.578 3.960 -0.016 0.000 0.265 14 G HA3 -0.373 3.578 3.960 -0.016 0.000 0.265 14 G C 0.519 175.371 174.900 -0.080 0.000 0.979 14 G CA 0.925 45.972 45.100 -0.087 0.000 0.663 14 G HN 0.701 nan 8.290 nan 0.000 0.533 15 E N -1.206 118.919 120.200 -0.126 0.000 2.318 15 E HA 0.087 4.428 4.350 -0.016 0.000 0.193 15 E C 0.344 176.991 176.600 0.077 0.000 0.998 15 E CA -0.001 56.371 56.400 -0.046 0.000 0.859 15 E CB 0.195 29.870 29.700 -0.042 0.000 0.812 15 E HN 0.539 nan 8.360 nan 0.000 0.492 16 Y N 1.066 121.346 120.300 -0.034 0.000 2.411 16 Y HA 0.014 4.554 4.550 -0.015 0.000 0.333 16 Y C 1.524 177.384 175.900 -0.067 0.000 1.186 16 Y CA -0.557 57.516 58.100 -0.044 0.000 1.381 16 Y CB 0.363 38.817 38.460 -0.010 0.000 1.273 16 Y HN -0.055 nan 8.280 nan 0.000 0.546 17 L N 1.843 123.097 121.223 0.051 0.000 2.093 17 L HA -0.024 4.307 4.340 -0.016 0.000 0.208 17 L C 0.032 176.867 176.870 -0.060 0.000 1.085 17 L CA 0.901 55.715 54.840 -0.044 0.000 0.755 17 L CB -0.313 41.677 42.059 -0.115 0.000 0.904 17 L HN 0.261 nan 8.230 nan 0.000 0.435 18 V N -1.367 118.499 119.914 -0.081 0.000 2.760 18 V HA 0.345 4.456 4.120 -0.016 0.000 0.309 18 V C -2.452 173.685 176.094 0.071 0.000 1.077 18 V CA -1.687 60.550 62.300 -0.106 0.000 0.910 18 V CB 1.803 33.365 31.823 -0.434 0.000 1.008 18 V HN -0.130 nan 8.190 nan 0.000 0.424 19 P HA 0.102 nan 4.420 nan 0.000 0.266 19 P C -0.555 176.983 177.300 0.396 0.000 1.195 19 P CA -0.026 63.267 63.100 0.322 0.000 0.768 19 P CB 0.359 32.248 31.700 0.314 0.000 0.838 20 D N 0.948 121.561 120.400 0.355 0.000 2.419 20 D HA 0.047 4.677 4.640 -0.016 0.000 0.236 20 D C -0.156 176.271 176.300 0.211 0.000 1.165 20 D CA 0.501 54.663 54.000 0.269 0.000 0.882 20 D CB 0.340 41.267 40.800 0.213 0.000 1.201 20 D HN -0.041 nan 8.370 nan 0.000 0.443 21 V N 3.670 123.647 119.914 0.105 0.000 2.284 21 V HA 0.389 4.500 4.120 -0.016 0.000 0.274 21 V C 0.049 176.085 176.094 -0.096 0.000 1.023 21 V CA -0.464 61.854 62.300 0.031 0.000 0.808 21 V CB 0.243 32.096 31.823 0.050 0.000 1.035 21 V HN 0.290 nan 8.190 nan 0.000 0.445 22 L N 5.302 126.408 121.223 -0.195 0.000 2.472 22 L HA 0.749 5.080 4.340 -0.016 0.000 0.260 22 L C -0.828 175.700 176.870 -0.570 0.000 0.963 22 L CA -0.452 54.079 54.840 -0.515 0.000 0.829 22 L CB 2.589 44.152 42.059 -0.827 0.000 1.348 22 L HN 0.787 nan 8.230 nan 0.000 0.408 23 Q N 1.202 120.669 119.800 -0.554 0.000 2.647 23 Q HA 0.530 4.861 4.340 -0.016 0.000 0.283 23 Q C -3.032 173.046 176.000 0.130 0.000 0.943 23 Q CA -1.908 53.840 55.803 -0.091 0.000 0.813 23 Q CB 1.934 30.661 28.738 -0.017 0.000 1.477 23 Q HN 0.161 nan 8.270 nan 0.000 0.393 24 P HA 0.108 nan 4.420 nan 0.000 0.267 24 P C 0.578 177.917 177.300 0.065 0.000 1.201 24 P CA 1.821 65.016 63.100 0.157 0.000 0.775 24 P CB 0.274 32.019 31.700 0.076 0.000 0.854 25 G N 0.367 109.191 108.800 0.040 0.000 2.148 25 G HA2 -0.243 3.708 3.960 -0.016 0.000 0.254 25 G HA3 -0.243 3.708 3.960 -0.016 0.000 0.254 25 G C -0.070 174.837 174.900 0.013 0.000 0.981 25 G CA -0.310 44.801 45.100 0.019 0.000 0.670 25 G HN 0.430 nan 8.290 nan 0.000 0.528 26 L N 0.367 121.597 121.223 0.011 0.000 2.417 26 L HA 0.368 4.699 4.340 -0.016 0.000 0.268 26 L C 2.063 178.934 176.870 0.001 0.000 1.158 26 L CA 0.157 54.997 54.840 -0.001 0.000 0.819 26 L CB 0.868 42.916 42.059 -0.018 0.000 1.112 26 L HN 0.155 nan 8.230 nan 0.000 0.458 27 T N 2.230 116.783 114.554 -0.001 0.000 2.857 27 T HA 0.048 4.388 4.350 -0.016 0.000 0.266 27 T C 0.011 174.693 174.700 -0.030 0.000 1.048 27 T CA 0.842 62.935 62.100 -0.011 0.000 1.139 27 T CB -0.007 68.854 68.868 -0.011 0.000 0.874 27 T HN 0.305 nan 8.240 nan 0.000 0.455 28 L N 0.961 122.165 121.223 -0.033 0.000 2.543 28 L HA 0.599 4.929 4.340 -0.016 0.000 0.265 28 L C -1.691 175.157 176.870 -0.036 0.000 0.945 28 L CA -0.846 53.958 54.840 -0.059 0.000 0.869 28 L CB 1.942 43.943 42.059 -0.097 0.000 1.294 28 L HN -0.188 nan 8.230 nan 0.000 0.405 29 V N 5.953 125.842 119.914 -0.042 0.000 2.417 29 V HA 0.510 4.621 4.120 -0.016 0.000 0.291 29 V C -0.194 175.869 176.094 -0.052 0.000 1.024 29 V CA -0.466 61.811 62.300 -0.039 0.000 0.861 29 V CB 1.668 33.464 31.823 -0.045 0.000 0.985 29 V HN 0.650 nan 8.190 nan 0.000 0.436 30 L N 5.540 126.760 121.223 -0.005 0.000 2.272 30 L HA 0.564 4.894 4.340 -0.016 0.000 0.289 30 L C -0.539 176.358 176.870 0.045 0.000 1.032 30 L CA -0.419 54.448 54.840 0.044 0.000 0.810 30 L CB 1.662 43.850 42.059 0.214 0.000 1.205 30 L HN 0.381 nan 8.230 nan 0.000 0.422 31 V N 3.102 123.010 119.914 -0.009 0.000 2.357 31 V HA 0.588 4.698 4.120 -0.016 0.000 0.284 31 V C 0.692 176.915 176.094 0.214 0.000 1.018 31 V CA -0.494 61.822 62.300 0.026 0.000 0.841 31 V CB 1.204 32.900 31.823 -0.211 0.000 0.991 31 V HN 0.842 nan 8.190 nan 0.000 0.437 32 G N 2.821 111.778 108.800 0.262 0.000 2.532 32 G HA2 0.454 4.404 3.960 -0.016 0.000 0.291 32 G HA3 0.454 4.404 3.960 -0.016 0.000 0.291 32 G C 1.038 176.111 174.900 0.288 0.000 1.349 32 G CA 0.416 45.699 45.100 0.304 0.000 1.038 32 G HN 0.692 nan 8.290 nan 0.000 0.518 33 T N -2.171 112.549 114.554 0.276 0.000 2.735 33 T HA 0.433 4.774 4.350 -0.016 0.000 0.256 33 T C 0.892 175.660 174.700 0.112 0.000 1.042 33 T CA 1.367 63.673 62.100 0.343 0.000 1.147 33 T CB -0.208 68.891 68.868 0.384 0.000 0.865 33 T HN 1.670 nan 8.240 nan 0.000 0.421 34 A N 1.278 124.085 122.820 -0.021 0.000 2.597 34 A HA 0.639 4.949 4.320 -0.016 0.000 0.292 34 A C -3.118 174.344 177.584 -0.202 0.000 1.057 34 A CA -1.625 50.320 52.037 -0.154 0.000 0.674 34 A CB 0.557 19.421 19.000 -0.228 0.000 1.278 34 A HN 0.217 nan 8.150 nan 0.000 0.416 35 P HA 0.232 nan 4.420 nan 0.000 0.271 35 P C 0.501 177.671 177.300 -0.216 0.000 1.220 35 P CA 0.499 63.396 63.100 -0.338 0.000 0.768 35 P CB 0.896 32.363 31.700 -0.388 0.000 0.848 36 S N 2.052 117.641 115.700 -0.184 0.000 2.563 36 S HA 0.051 4.512 4.470 -0.016 0.000 0.269 36 S C 1.903 176.439 174.600 -0.106 0.000 1.364 36 S CA 0.260 58.397 58.200 -0.106 0.000 1.010 36 S CB -0.327 62.836 63.200 -0.063 0.000 0.877 36 S HN 0.593 nan 8.310 nan 0.000 0.549 37 G N 0.633 109.392 108.800 -0.069 0.000 2.440 37 G HA2 -0.150 3.800 3.960 -0.016 0.000 0.218 37 G HA3 -0.150 3.800 3.960 -0.016 0.000 0.218 37 G C 1.254 176.117 174.900 -0.062 0.000 1.154 37 G CA 1.008 46.071 45.100 -0.062 0.000 0.767 37 G HN 0.737 nan 8.290 nan 0.000 0.552 38 I N 0.885 121.427 120.570 -0.048 0.000 2.226 38 I HA -0.176 3.984 4.170 -0.016 0.000 0.245 38 I C 3.026 179.107 176.117 -0.060 0.000 1.100 38 I CA 1.140 62.418 61.300 -0.037 0.000 1.374 38 I CB -0.196 37.798 38.000 -0.010 0.000 1.057 38 I HN 0.103 nan 8.210 nan 0.000 0.413 39 S N 0.712 116.354 115.700 -0.097 0.000 2.368 39 S HA -0.192 4.268 4.470 -0.016 0.000 0.225 39 S C 2.254 176.735 174.600 -0.198 0.000 1.030 39 S CA 1.407 59.509 58.200 -0.163 0.000 0.999 39 S CB -0.395 62.646 63.200 -0.266 0.000 0.844 39 S HN 0.553 nan 8.310 nan 0.000 0.459 40 A N 1.978 124.688 122.820 -0.183 0.000 1.877 40 A HA -0.114 4.196 4.320 -0.016 0.000 0.216 40 A C 2.161 179.679 177.584 -0.110 0.000 1.186 40 A CA 1.283 53.221 52.037 -0.165 0.000 0.620 40 A CB -0.484 18.432 19.000 -0.140 0.000 0.822 40 A HN 0.410 nan 8.150 nan 0.000 0.443 41 R N -0.629 119.823 120.500 -0.080 0.000 2.081 41 R HA -0.071 4.260 4.340 -0.016 0.000 0.235 41 R C 2.258 178.533 176.300 -0.042 0.000 1.131 41 R CA 1.204 57.272 56.100 -0.052 0.000 0.960 41 R CB -0.426 29.851 30.300 -0.038 0.000 0.856 41 R HN 0.497 nan 8.270 nan 0.000 0.436 42 A N 0.759 123.552 122.820 -0.045 0.000 2.206 42 A HA -0.033 4.278 4.320 -0.016 0.000 0.211 42 A C 0.421 177.990 177.584 -0.025 0.000 1.158 42 A CA 0.108 52.131 52.037 -0.024 0.000 0.761 42 A CB -0.149 18.844 19.000 -0.012 0.000 0.801 42 A HN 0.307 nan 8.150 nan 0.000 0.473 43 R N -2.153 118.305 120.500 -0.070 0.000 3.264 43 R HA -0.195 4.136 4.340 -0.016 0.000 0.251 43 R C 0.135 176.360 176.300 -0.124 0.000 0.971 43 R CA 0.386 56.438 56.100 -0.080 0.000 0.658 43 R CB -2.281 28.026 30.300 0.011 0.000 1.095 43 R HN 0.900 nan 8.270 nan 0.000 0.443 44 A N -0.263 122.391 122.820 -0.276 0.000 2.583 44 A HA 0.807 5.117 4.320 -0.016 0.000 0.299 44 A C -1.557 175.723 177.584 -0.506 0.000 1.258 44 A CA -0.706 51.086 52.037 -0.408 0.000 0.682 44 A CB 1.005 20.003 19.000 -0.003 0.000 1.332 44 A HN 0.186 nan 8.150 nan 0.000 0.485 45 Y N -1.625 118.527 120.300 -0.247 0.000 2.485 45 Y HA 0.490 5.030 4.550 -0.016 0.000 0.345 45 Y C -0.631 175.342 175.900 0.121 0.000 0.998 45 Y CA 0.000 57.969 58.100 -0.219 0.000 1.059 45 Y CB 1.338 39.711 38.460 -0.145 0.000 1.234 45 Y HN 0.601 nan 8.280 nan 0.000 0.461 46 Y N 0.112 120.451 120.300 0.066 0.000 3.001 46 Y HA -0.303 4.237 4.550 -0.016 0.000 0.207 46 Y C 1.058 177.129 175.900 0.285 0.000 1.231 46 Y CA 0.378 58.497 58.100 0.031 0.000 1.024 46 Y CB -1.615 36.642 38.460 -0.338 0.000 1.267 46 Y HN 0.692 nan 8.280 nan 0.000 0.501 47 A N -0.388 122.577 122.820 0.241 0.000 2.178 47 A HA -0.027 4.283 4.320 -0.016 0.000 0.211 47 A C 1.261 178.936 177.584 0.151 0.000 1.157 47 A CA 0.314 52.480 52.037 0.215 0.000 0.780 47 A CB -0.003 19.052 19.000 0.092 0.000 0.828 47 A HN 0.502 nan 8.150 nan 0.000 0.476 48 N N 0.998 119.772 118.700 0.123 0.000 2.440 48 N HA 0.062 4.793 4.740 -0.016 0.000 0.265 48 N C -2.016 173.562 175.510 0.114 0.000 1.239 48 N CA -1.363 51.740 53.050 0.089 0.000 0.909 48 N CB 1.115 39.644 38.487 0.069 0.000 1.066 48 N HN -0.024 nan 8.380 nan 0.000 0.474 49 P HA -0.047 nan 4.420 nan 0.000 0.225 49 P C 0.170 177.511 177.300 0.069 0.000 1.148 49 P CA 1.179 64.331 63.100 0.086 0.000 0.779 49 P CB 0.304 32.036 31.700 0.052 0.000 0.780 50 E N -1.466 118.763 120.200 0.047 0.000 2.474 50 E HA 0.011 4.351 4.350 -0.016 0.000 0.194 50 E C 0.631 177.240 176.600 0.016 0.000 1.041 50 E CA -0.222 56.188 56.400 0.018 0.000 0.874 50 E CB -0.180 29.518 29.700 -0.003 0.000 0.914 50 E HN 0.209 nan 8.360 nan 0.000 0.498 51 N N 1.984 120.718 118.700 0.058 0.000 2.497 51 N HA -0.025 4.705 4.740 -0.016 0.000 0.268 51 N C 0.292 175.803 175.510 0.002 0.000 1.171 51 N CA 0.366 53.448 53.050 0.054 0.000 0.948 51 N CB 0.784 39.362 38.487 0.152 0.000 1.069 51 N HN 0.003 nan 8.380 nan 0.000 0.460 52 K N 3.132 123.441 120.400 -0.151 0.000 2.487 52 K HA -0.034 4.277 4.320 -0.016 0.000 0.192 52 K C 1.219 177.625 176.600 -0.323 0.000 1.027 52 K CA -0.057 56.062 56.287 -0.281 0.000 1.054 52 K CB 0.082 32.214 32.500 -0.615 0.000 0.824 52 K HN 0.493 nan 8.250 nan 0.000 0.510 53 F N 0.700 120.364 119.950 -0.477 0.000 2.046 53 F HA -0.248 4.269 4.527 -0.017 0.000 0.297 53 F C 1.558 177.019 175.800 -0.565 0.000 1.123 53 F CA 1.719 59.271 58.000 -0.746 0.000 1.199 53 F CB -0.206 38.131 39.000 -1.106 0.000 0.972 53 F HN 0.045 nan 8.300 nan 0.000 0.474 54 W N 0.451 121.757 121.300 0.011 0.000 2.358 54 W HA -0.127 4.524 4.660 -0.015 0.000 0.303 54 W C 2.803 179.255 176.519 -0.111 0.000 1.208 54 W CA 1.434 58.764 57.345 -0.026 0.000 1.274 54 W CB -0.631 28.908 29.460 0.132 0.000 1.138 54 W HN -0.067 nan 8.180 nan 0.000 0.515 55 R N 0.173 120.731 120.500 0.097 0.000 2.083 55 R HA -0.168 4.163 4.340 -0.016 0.000 0.237 55 R C 1.974 178.220 176.300 -0.090 0.000 1.137 55 R CA 2.361 58.477 56.100 0.026 0.000 0.951 55 R CB -0.760 29.525 30.300 -0.026 0.000 0.851 55 R HN 0.031 nan 8.270 nan 0.000 0.434 56 T N 1.784 116.165 114.554 -0.288 0.000 2.708 56 T HA -0.106 4.234 4.350 -0.016 0.000 0.266 56 T C 1.822 176.342 174.700 -0.300 0.000 1.037 56 T CA 1.444 63.315 62.100 -0.382 0.000 1.146 56 T CB -0.170 68.234 68.868 -0.774 0.000 0.865 56 T HN 0.182 nan 8.240 nan 0.000 0.435 57 L N 0.211 121.198 121.223 -0.394 0.000 2.043 57 L HA -0.205 4.126 4.340 -0.016 0.000 0.212 57 L C 2.580 179.425 176.870 -0.041 0.000 1.075 57 L CA 1.833 56.539 54.840 -0.225 0.000 0.752 57 L CB -0.797 41.099 42.059 -0.272 0.000 0.891 57 L HN 0.515 nan 8.230 nan 0.000 0.432 58 H N -0.035 118.970 119.070 -0.108 0.000 2.321 58 H HA -0.165 4.381 4.556 -0.016 0.000 0.300 58 H C 2.251 177.535 175.328 -0.074 0.000 1.087 58 H CA 1.148 57.150 56.048 -0.075 0.000 1.319 58 H CB 0.340 30.078 29.762 -0.040 0.000 1.379 58 H HN 0.337 nan 8.280 nan 0.000 0.501 59 A N 0.838 123.577 122.820 -0.135 0.000 1.917 59 A HA -0.170 4.140 4.320 -0.016 0.000 0.219 59 A C 2.407 179.916 177.584 -0.126 0.000 1.182 59 A CA 2.160 54.083 52.037 -0.191 0.000 0.633 59 A CB -0.869 18.057 19.000 -0.122 0.000 0.819 59 A HN 0.453 nan 8.150 nan 0.000 0.448 60 V N -3.754 116.118 119.914 -0.071 0.000 3.596 60 V HA 0.530 4.640 4.120 -0.016 0.000 0.289 60 V C 1.211 177.284 176.094 -0.035 0.000 1.336 60 V CA 0.600 62.882 62.300 -0.030 0.000 1.137 60 V CB -0.931 30.911 31.823 0.032 0.000 0.966 60 V HN 1.601 nan 8.190 nan 0.000 0.428 61 G N 0.981 109.753 108.800 -0.047 0.000 2.249 61 G HA2 -0.283 3.668 3.960 -0.016 0.000 0.273 61 G HA3 -0.283 3.668 3.960 -0.016 0.000 0.273 61 G C 0.431 175.296 174.900 -0.058 0.000 1.036 61 G CA 0.833 45.907 45.100 -0.043 0.000 0.824 61 G HN 0.569 nan 8.290 nan 0.000 0.504 62 L N -0.110 121.078 121.223 -0.057 0.000 2.156 62 L HA 0.165 4.495 4.340 -0.016 0.000 0.208 62 L C 1.923 178.713 176.870 -0.134 0.000 1.095 62 L CA 1.704 56.504 54.840 -0.068 0.000 0.770 62 L CB -0.131 41.898 42.059 -0.050 0.000 0.914 62 L HN 0.631 nan 8.230 nan 0.000 0.439 63 T N -4.995 109.462 114.554 -0.162 0.000 2.893 63 T HA 0.368 4.708 4.350 -0.016 0.000 0.291 63 T C -2.189 172.368 174.700 -0.239 0.000 1.028 63 T CA -1.853 60.019 62.100 -0.378 0.000 0.995 63 T CB 2.105 70.837 68.868 -0.227 0.000 1.051 63 T HN -0.220 nan 8.240 nan 0.000 0.470 64 P HA 0.194 nan 4.420 nan 0.000 0.236 64 P C 0.242 177.466 177.300 -0.126 0.000 1.177 64 P CA 0.118 63.137 63.100 -0.136 0.000 0.773 64 P CB 0.478 32.088 31.700 -0.150 0.000 0.878 65 R N -0.852 119.456 120.500 -0.319 0.000 2.836 65 R HA 0.349 4.680 4.340 -0.016 0.000 0.269 65 R C -0.452 175.450 176.300 -0.663 0.000 1.010 65 R CA -0.765 54.989 56.100 -0.576 0.000 0.930 65 R CB 1.588 31.739 30.300 -0.248 0.000 1.218 65 R HN -0.134 nan 8.270 nan 0.000 0.473 66 Q N 2.859 122.249 119.800 -0.682 0.000 2.307 66 Q HA 0.240 4.571 4.340 -0.016 0.000 0.259 66 Q C -0.682 175.247 176.000 -0.119 0.000 0.998 66 Q CA -0.277 55.391 55.803 -0.225 0.000 0.923 66 Q CB 0.622 29.332 28.738 -0.047 0.000 1.196 66 Q HN 0.408 nan 8.270 nan 0.000 0.416 67 L N 3.824 125.017 121.223 -0.051 0.000 2.464 67 L HA 0.287 4.618 4.340 -0.016 0.000 0.264 67 L C 0.466 177.118 176.870 -0.365 0.000 1.199 67 L CA -0.680 54.034 54.840 -0.210 0.000 0.818 67 L CB 0.587 42.454 42.059 -0.320 0.000 1.102 67 L HN 0.525 nan 8.230 nan 0.000 0.473 68 V N -0.828 118.863 119.914 -0.372 0.000 2.863 68 V HA 0.258 4.368 4.120 -0.016 0.000 0.307 68 V C -1.905 173.816 176.094 -0.621 0.000 1.061 68 V CA -1.520 60.561 62.300 -0.366 0.000 1.024 68 V CB 0.811 32.527 31.823 -0.177 0.000 1.049 68 V HN 0.550 nan 8.190 nan 0.000 0.471 69 P HA -0.165 nan 4.420 nan 0.000 0.217 69 P C 1.572 178.864 177.300 -0.013 0.000 1.151 69 P CA 1.634 64.559 63.100 -0.292 0.000 0.849 69 P CB 0.050 31.803 31.700 0.089 0.000 0.787 70 Q N -0.872 118.925 119.800 -0.006 0.000 2.436 70 Q HA -0.106 4.225 4.340 -0.016 0.000 0.209 70 Q C 1.368 177.397 176.000 0.049 0.000 0.965 70 Q CA 0.729 56.606 55.803 0.123 0.000 0.910 70 Q CB -0.257 28.511 28.738 0.050 0.000 0.980 70 Q HN 0.455 nan 8.270 nan 0.000 0.491 71 E N -0.211 119.930 120.200 -0.099 0.000 2.476 71 E HA -0.093 4.247 4.350 -0.016 0.000 0.191 71 E C 0.979 177.489 176.600 -0.149 0.000 1.064 71 E CA -0.086 56.218 56.400 -0.160 0.000 0.866 71 E CB 0.112 29.702 29.700 -0.183 0.000 0.952 71 E HN 0.534 nan 8.360 nan 0.000 0.492 72 Y N -0.819 119.445 120.300 -0.060 0.000 2.207 72 Y HA -0.174 4.367 4.550 -0.016 0.000 0.287 72 Y C 2.124 178.121 175.900 0.162 0.000 1.156 72 Y CA 0.991 59.200 58.100 0.181 0.000 1.182 72 Y CB -0.563 38.161 38.460 0.441 0.000 0.979 72 Y HN -0.035 nan 8.280 nan 0.000 0.521 73 A N 0.766 123.099 122.820 -0.811 0.000 2.216 73 A HA -0.088 4.223 4.320 -0.016 0.000 0.214 73 A C 2.134 179.587 177.584 -0.219 0.000 1.160 73 A CA 1.505 53.230 52.037 -0.520 0.000 0.725 73 A CB -1.335 17.287 19.000 -0.631 0.000 0.784 73 A HN 0.680 nan 8.150 nan 0.000 0.472 74 T N -2.596 111.863 114.554 -0.159 0.000 3.113 74 T HA 0.134 4.474 4.350 -0.016 0.000 0.256 74 T C 1.610 176.253 174.700 -0.096 0.000 1.131 74 T CA 0.534 62.556 62.100 -0.129 0.000 1.074 74 T CB -0.497 68.300 68.868 -0.119 0.000 0.944 74 T HN 0.321 nan 8.240 nan 0.000 0.516 75 L N 0.901 122.147 121.223 0.039 0.000 2.129 75 L HA -0.010 4.320 4.340 -0.016 0.000 0.212 75 L C -0.545 176.342 176.870 0.029 0.000 1.087 75 L CA 1.260 56.185 54.840 0.141 0.000 0.757 75 L CB -1.452 40.754 42.059 0.246 0.000 0.896 75 L HN 0.255 nan 8.230 nan 0.000 0.434 76 P HA -0.215 nan 4.420 nan 0.000 0.221 76 P C 1.321 178.555 177.300 -0.111 0.000 1.145 76 P CA 1.055 64.123 63.100 -0.055 0.000 0.795 76 P CB -0.117 31.546 31.700 -0.062 0.000 0.775 77 Q N -1.705 117.945 119.800 -0.249 0.000 2.364 77 Q HA -0.165 4.165 4.340 -0.016 0.000 0.207 77 Q C 0.587 176.373 176.000 -0.356 0.000 0.970 77 Q CA 1.391 56.977 55.803 -0.361 0.000 0.888 77 Q CB -0.664 27.764 28.738 -0.517 0.000 0.951 77 Q HN 0.268 nan 8.270 nan 0.000 0.469 78 Y N -0.223 120.082 120.300 0.010 0.000 2.507 78 Y HA 0.419 4.960 4.550 -0.016 0.000 0.254 78 Y C 1.336 177.238 175.900 0.005 0.000 1.171 78 Y CA -0.459 57.648 58.100 0.012 0.000 1.238 78 Y CB 0.795 39.270 38.460 0.026 0.000 1.148 78 Y HN 0.253 nan 8.280 nan 0.000 0.525 79 G N 0.518 109.370 108.800 0.087 0.000 2.160 79 G HA2 -0.273 3.678 3.960 -0.016 0.000 0.251 79 G HA3 -0.273 3.678 3.960 -0.016 0.000 0.251 79 G C -0.499 174.428 174.900 0.044 0.000 1.008 79 G CA -0.038 45.091 45.100 0.048 0.000 0.724 79 G HN 0.152 nan 8.290 nan 0.000 0.514 80 L N 0.156 121.423 121.223 0.073 0.000 2.334 80 L HA 0.887 5.218 4.340 -0.016 0.000 0.276 80 L C 0.857 177.754 176.870 0.045 0.000 1.014 80 L CA 0.259 55.139 54.840 0.067 0.000 0.815 80 L CB 1.805 43.940 42.059 0.127 0.000 1.268 80 L HN 0.332 nan 8.230 nan 0.000 0.428 81 G N 2.109 110.917 108.800 0.015 0.000 3.015 81 G HA2 0.849 4.799 3.960 -0.016 0.000 0.281 81 G HA3 0.849 4.799 3.960 -0.016 0.000 0.281 81 G C -1.722 173.160 174.900 -0.030 0.000 1.386 81 G CA -0.556 44.532 45.100 -0.020 0.000 0.959 81 G HN 0.428 nan 8.290 nan 0.000 0.522 82 L N -0.517 120.653 121.223 -0.090 0.000 2.505 82 L HA 0.715 5.045 4.340 -0.016 0.000 0.259 82 L C -0.191 176.620 176.870 -0.099 0.000 0.952 82 L CA -0.585 54.142 54.840 -0.189 0.000 0.840 82 L CB 2.605 44.286 42.059 -0.630 0.000 1.358 82 L HN 0.823 nan 8.230 nan 0.000 0.409 83 T N -0.567 113.987 114.554 -0.000 0.000 2.648 83 T HA 0.513 4.854 4.350 -0.016 0.000 0.304 83 T C -2.212 172.583 174.700 0.159 0.000 1.312 83 T CA -0.401 61.770 62.100 0.118 0.000 1.023 83 T CB 2.001 70.905 68.868 0.060 0.000 1.612 83 T HN 0.615 nan 8.240 nan 0.000 0.487 84 D N -0.093 120.365 120.400 0.096 0.000 2.596 84 D HA 0.405 5.036 4.640 -0.016 0.000 0.234 84 D C 1.200 177.565 176.300 0.109 0.000 1.181 84 D CA -0.381 53.678 54.000 0.097 0.000 0.856 84 D CB 2.078 42.879 40.800 0.002 0.000 1.498 84 D HN 0.280 nan 8.370 nan 0.000 0.446 85 V N 0.022 120.066 119.914 0.218 0.000 2.427 85 V HA -0.010 4.101 4.120 -0.016 0.000 0.248 85 V C 0.987 177.183 176.094 0.171 0.000 1.051 85 V CA 1.521 63.995 62.300 0.289 0.000 1.048 85 V CB -0.350 31.771 31.823 0.497 0.000 0.666 85 V HN 0.626 nan 8.190 nan 0.000 0.456 86 A N -0.157 122.678 122.820 0.025 0.000 2.273 86 A HA 0.580 4.890 4.320 -0.016 0.000 0.315 86 A C 0.752 178.241 177.584 -0.159 0.000 1.256 86 A CA -0.489 51.466 52.037 -0.136 0.000 0.851 86 A CB 0.933 19.678 19.000 -0.424 0.000 1.172 86 A HN 0.090 nan 8.150 nan 0.000 0.508 87 K N 1.409 121.702 120.400 -0.178 0.000 2.367 87 K HA 0.145 4.456 4.320 -0.016 0.000 0.195 87 K C 1.092 177.591 176.600 -0.167 0.000 1.060 87 K CA 0.541 56.633 56.287 -0.325 0.000 1.022 87 K CB 0.507 32.496 32.500 -0.852 0.000 0.894 87 K HN 0.748 nan 8.250 nan 0.000 0.540 88 R N 0.078 120.538 120.500 -0.066 0.000 2.397 88 R HA 0.151 4.481 4.340 -0.016 0.000 0.241 88 R C -0.297 175.755 176.300 -0.414 0.000 0.914 88 R CA 0.112 56.123 56.100 -0.148 0.000 1.071 88 R CB 0.409 30.629 30.300 -0.133 0.000 1.116 88 R HN 0.132 nan 8.270 nan 0.000 0.524 89 H N -1.150 117.832 119.070 -0.146 0.000 2.928 89 H HA 0.350 4.897 4.556 -0.015 0.000 0.371 89 H C -0.586 174.628 175.328 -0.188 0.000 1.186 89 H CA -0.774 55.178 56.048 -0.159 0.000 1.134 89 H CB 1.923 31.565 29.762 -0.200 0.000 1.824 89 H HN -0.024 nan 8.280 nan 0.000 0.554 90 S N 0.610 116.286 115.700 -0.040 0.000 2.634 90 S HA 0.937 5.397 4.470 -0.016 0.000 0.296 90 S C 0.210 174.766 174.600 -0.073 0.000 1.104 90 S CA -0.136 58.009 58.200 -0.092 0.000 0.920 90 S CB 2.410 65.546 63.200 -0.105 0.000 1.111 90 S HN 1.368 nan 8.310 nan 0.000 0.493 91 G N -0.309 108.445 108.800 -0.078 0.000 2.316 91 G HA2 0.299 4.249 3.960 -0.016 0.000 0.349 91 G HA3 0.299 4.249 3.960 -0.016 0.000 0.349 91 G C -0.537 174.343 174.900 -0.034 0.000 1.274 91 G CA -0.343 44.729 45.100 -0.047 0.000 1.018 91 G HN 2.084 nan 8.290 nan 0.000 0.486 92 V N -0.910 119.004 119.914 -0.000 0.000 2.775 92 V HA 0.677 4.787 4.120 -0.016 0.000 0.299 92 V C 1.853 177.985 176.094 0.062 0.000 1.062 92 V CA 0.897 63.220 62.300 0.039 0.000 1.063 92 V CB 0.536 32.390 31.823 0.053 0.000 0.994 92 V HN 2.661 nan 8.190 nan 0.000 0.483 93 A N 3.872 126.775 122.820 0.140 0.000 1.896 93 A HA -0.188 4.123 4.320 -0.016 0.000 0.220 93 A C 2.335 180.083 177.584 0.273 0.000 1.206 93 A CA 3.095 55.308 52.037 0.294 0.000 0.647 93 A CB -1.278 17.967 19.000 0.408 0.000 0.828 93 A HN 1.874 nan 8.150 nan 0.000 0.455 94 A N -1.055 121.869 122.820 0.174 0.000 2.070 94 A HA 0.213 4.523 4.320 -0.016 0.000 0.220 94 A C 2.227 179.871 177.584 0.101 0.000 1.159 94 A CA 1.999 54.115 52.037 0.133 0.000 0.656 94 A CB -0.638 18.416 19.000 0.091 0.000 0.800 94 A HN 1.234 nan 8.150 nan 0.000 0.453 95 A N -1.102 121.760 122.820 0.070 0.000 2.220 95 A HA 0.482 4.792 4.320 -0.016 0.000 0.211 95 A C 0.800 178.382 177.584 -0.003 0.000 1.176 95 A CA -0.309 51.747 52.037 0.031 0.000 0.834 95 A CB -0.150 18.860 19.000 0.018 0.000 0.868 95 A HN 0.392 nan 8.150 nan 0.000 0.488 96 L N 1.850 123.058 121.223 -0.025 0.000 2.426 96 L HA 0.219 4.549 4.340 -0.016 0.000 0.271 96 L C -1.951 174.836 176.870 -0.138 0.000 1.169 96 L CA -1.730 53.007 54.840 -0.172 0.000 0.836 96 L CB 0.403 42.213 42.059 -0.416 0.000 1.112 96 L HN 0.143 nan 8.230 nan 0.000 0.465 97 P HA 0.031 nan 4.420 nan 0.000 0.269 97 P C 0.669 177.878 177.300 -0.151 0.000 1.215 97 P CA -0.238 62.763 63.100 -0.165 0.000 0.780 97 P CB 0.705 32.276 31.700 -0.214 0.000 0.898 98 G N 2.260 111.063 108.800 0.006 0.000 2.442 98 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.219 98 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.219 98 G C 1.077 176.045 174.900 0.114 0.000 1.141 98 G CA 0.407 45.595 45.100 0.146 0.000 0.763 98 G HN 0.689 nan 8.290 nan 0.000 0.554 99 E N 1.236 121.427 120.200 -0.015 0.000 2.472 99 E HA 0.089 4.430 4.350 -0.016 0.000 0.200 99 E C 2.340 178.882 176.600 -0.097 0.000 1.046 99 E CA 0.840 57.236 56.400 -0.007 0.000 0.871 99 E CB -0.431 29.276 29.700 0.013 0.000 0.806 99 E HN 0.361 nan 8.360 nan 0.000 0.533 100 A N 1.206 123.787 122.820 -0.398 0.000 1.972 100 A HA -0.109 4.202 4.320 -0.016 0.000 0.219 100 A C 0.598 178.001 177.584 -0.302 0.000 1.169 100 A CA 0.522 52.213 52.037 -0.577 0.000 0.635 100 A CB -0.805 17.588 19.000 -1.011 0.000 0.810 100 A HN 0.330 nan 8.150 nan 0.000 0.446 101 W N 0.364 121.649 121.300 -0.025 0.000 2.345 101 W HA 0.525 5.177 4.660 -0.012 0.000 0.308 101 W C 0.295 176.840 176.519 0.042 0.000 1.273 101 W CA -0.696 56.658 57.345 0.016 0.000 1.243 101 W CB 0.620 30.085 29.460 0.007 0.000 1.260 101 W HN -0.024 nan 8.180 nan 0.000 0.509 102 R N 4.438 125.100 120.500 0.269 0.000 2.835 102 R HA 0.148 4.479 4.340 -0.016 0.000 0.290 102 R C -1.930 174.494 176.300 0.206 0.000 1.410 102 R CA -1.647 54.573 56.100 0.201 0.000 1.590 102 R CB 0.242 30.634 30.300 0.153 0.000 1.288 102 R HN 0.308 nan 8.270 nan 0.000 0.637 103 P HA -0.175 nan 4.420 nan 0.000 0.222 103 P C 0.684 178.106 177.300 0.204 0.000 1.147 103 P CA 1.170 64.410 63.100 0.232 0.000 0.790 103 P CB 0.329 32.145 31.700 0.193 0.000 0.780 104 D N 0.928 121.427 120.400 0.164 0.000 2.097 104 D HA -0.197 4.434 4.640 -0.016 0.000 0.197 104 D C 1.653 178.031 176.300 0.131 0.000 0.984 104 D CA 1.160 55.242 54.000 0.137 0.000 0.826 104 D CB -0.897 39.970 40.800 0.112 0.000 0.973 104 D HN 0.218 nan 8.370 nan 0.000 0.460 105 E N 0.018 120.301 120.200 0.138 0.000 2.110 105 E HA -0.127 4.213 4.350 -0.016 0.000 0.193 105 E C 2.228 178.915 176.600 0.146 0.000 0.988 105 E CA 0.388 56.873 56.400 0.141 0.000 0.804 105 E CB -0.137 29.660 29.700 0.162 0.000 0.745 105 E HN 0.170 nan 8.360 nan 0.000 0.458 106 L N 1.438 122.758 121.223 0.162 0.000 2.017 106 L HA -0.183 4.148 4.340 -0.016 0.000 0.208 106 L C 2.149 179.097 176.870 0.129 0.000 1.073 106 L CA 1.786 56.727 54.840 0.168 0.000 0.745 106 L CB -0.267 41.935 42.059 0.240 0.000 0.894 106 L HN -0.098 nan 8.230 nan 0.000 0.432 107 R N -0.840 119.743 120.500 0.139 0.000 2.096 107 R HA -0.129 4.201 4.340 -0.016 0.000 0.235 107 R C 2.359 178.661 176.300 0.003 0.000 1.127 107 R CA 1.681 57.816 56.100 0.059 0.000 0.968 107 R CB -0.270 30.115 30.300 0.142 0.000 0.861 107 R HN 0.396 nan 8.270 nan 0.000 0.440 108 R N 0.575 121.105 120.500 0.051 0.000 2.081 108 R HA -0.127 4.204 4.340 -0.016 0.000 0.235 108 R C 2.150 178.479 176.300 0.049 0.000 1.131 108 R CA 1.518 57.641 56.100 0.038 0.000 0.960 108 R CB -0.111 30.217 30.300 0.047 0.000 0.856 108 R HN 0.159 nan 8.270 nan 0.000 0.436 109 K N 0.092 120.556 120.400 0.105 0.000 2.057 109 K HA -0.097 4.213 4.320 -0.016 0.000 0.207 109 K C 2.038 178.758 176.600 0.201 0.000 1.049 109 K CA 1.357 57.776 56.287 0.220 0.000 0.931 109 K CB -0.119 32.556 32.500 0.292 0.000 0.714 109 K HN -0.013 nan 8.250 nan 0.000 0.440 110 V N 1.530 121.459 119.914 0.025 0.000 2.407 110 V HA -0.228 3.883 4.120 -0.016 0.000 0.248 110 V C 2.335 178.339 176.094 -0.150 0.000 1.055 110 V CA 1.981 64.208 62.300 -0.122 0.000 1.049 110 V CB -0.393 31.167 31.823 -0.438 0.000 0.662 110 V HN 0.350 nan 8.190 nan 0.000 0.455 111 E N 0.222 120.339 120.200 -0.139 0.000 2.072 111 E HA -0.244 4.097 4.350 -0.016 0.000 0.191 111 E C 2.070 178.618 176.600 -0.087 0.000 0.985 111 E CA 1.919 58.248 56.400 -0.118 0.000 0.801 111 E CB -0.402 29.255 29.700 -0.072 0.000 0.750 111 E HN 0.780 nan 8.360 nan 0.000 0.452 112 H N -1.423 117.546 119.070 -0.168 0.000 2.299 112 H HA -0.078 4.469 4.556 -0.016 0.000 0.302 112 H C 1.294 176.441 175.328 -0.301 0.000 1.078 112 H CA 2.171 58.045 56.048 -0.290 0.000 1.323 112 H CB -0.278 29.207 29.762 -0.462 0.000 1.381 112 H HN 0.230 nan 8.280 nan 0.000 0.498 113 Y N 0.081 120.336 120.300 -0.074 0.000 2.490 113 Y HA 0.169 4.710 4.550 -0.016 0.000 0.285 113 Y C 0.637 176.471 175.900 -0.109 0.000 1.117 113 Y CA 0.414 58.453 58.100 -0.100 0.000 1.262 113 Y CB 0.396 38.868 38.460 0.021 0.000 1.043 113 Y HN 0.044 nan 8.280 nan 0.000 0.553 114 R N -0.477 120.032 120.500 0.015 0.000 3.264 114 R HA -0.155 4.176 4.340 -0.016 0.000 0.251 114 R C -2.839 173.463 176.300 0.004 0.000 0.971 114 R CA 0.325 56.406 56.100 -0.032 0.000 0.658 114 R CB -2.577 27.690 30.300 -0.055 0.000 1.095 114 R HN 0.311 nan 8.270 nan 0.000 0.443 115 P HA 0.072 nan 4.420 nan 0.000 0.270 115 P C 0.797 178.111 177.300 0.023 0.000 1.223 115 P CA -0.315 62.795 63.100 0.017 0.000 0.785 115 P CB 0.605 32.310 31.700 0.008 0.000 0.923 116 R N 0.866 121.381 120.500 0.024 0.000 2.115 116 R HA 0.147 4.478 4.340 -0.016 0.000 0.230 116 R C 0.800 177.144 176.300 0.074 0.000 1.111 116 R CA 0.894 57.020 56.100 0.043 0.000 0.976 116 R CB -0.601 29.715 30.300 0.026 0.000 0.870 116 R HN 0.556 nan 8.270 nan 0.000 0.445 117 I N 0.063 120.659 120.570 0.044 0.000 2.619 117 I HA 0.208 4.369 4.170 -0.016 0.000 0.292 117 I C -0.896 175.257 176.117 0.060 0.000 1.100 117 I CA -0.905 60.430 61.300 0.058 0.000 1.043 117 I CB 3.042 40.973 38.000 -0.115 0.000 1.239 117 I HN -0.390 nan 8.210 nan 0.000 0.420 118 V N 4.797 124.812 119.914 0.169 0.000 2.384 118 V HA 0.704 4.814 4.120 -0.016 0.000 0.287 118 V C 0.052 176.162 176.094 0.026 0.000 1.020 118 V CA -0.427 61.923 62.300 0.084 0.000 0.850 118 V CB 1.478 33.449 31.823 0.247 0.000 0.987 118 V HN 0.810 nan 8.190 nan 0.000 0.436 119 A N 5.525 128.280 122.820 -0.109 0.000 2.310 119 A HA 0.795 5.105 4.320 -0.016 0.000 0.304 119 A C -0.727 176.777 177.584 -0.134 0.000 1.231 119 A CA -0.440 51.569 52.037 -0.046 0.000 0.799 119 A CB 0.278 19.189 19.000 -0.148 0.000 1.162 119 A HN 0.611 nan 8.150 nan 0.000 0.486 120 F N 1.796 121.815 119.950 0.115 0.000 2.504 120 F HA 0.194 4.713 4.527 -0.014 0.000 0.369 120 F C 2.000 177.865 175.800 0.109 0.000 1.082 120 F CA 0.950 59.027 58.000 0.128 0.000 1.216 120 F CB 1.086 40.157 39.000 0.117 0.000 1.108 120 F HN 0.645 nan 8.300 nan 0.000 0.554 121 T N -1.772 112.974 114.554 0.319 0.000 3.169 121 T HA 0.209 4.549 4.350 -0.016 0.000 0.250 121 T C 0.190 175.143 174.700 0.421 0.000 1.111 121 T CA 0.300 62.611 62.100 0.352 0.000 1.010 121 T CB -0.589 68.553 68.868 0.458 0.000 0.984 121 T HN 0.526 nan 8.240 nan 0.000 0.537 122 S N -0.982 114.951 115.700 0.387 0.000 2.547 122 S HA 0.452 4.912 4.470 -0.016 0.000 0.270 122 S C 0.380 175.135 174.600 0.257 0.000 1.150 122 S CA -1.192 57.215 58.200 0.346 0.000 0.850 122 S CB 1.860 65.249 63.200 0.316 0.000 1.118 122 S HN 0.016 nan 8.310 nan 0.000 0.461 123 K N 0.482 121.003 120.400 0.201 0.000 2.074 123 K HA -0.191 4.120 4.320 -0.016 0.000 0.209 123 K C 2.137 178.716 176.600 -0.035 0.000 1.048 123 K CA 1.703 58.009 56.287 0.032 0.000 0.926 123 K CB -0.300 32.183 32.500 -0.030 0.000 0.713 123 K HN 0.556 nan 8.250 nan 0.000 0.444 124 R N 0.967 121.480 120.500 0.020 0.000 2.083 124 R HA -0.109 4.221 4.340 -0.016 0.000 0.237 124 R C 2.244 178.485 176.300 -0.098 0.000 1.137 124 R CA 2.009 58.080 56.100 -0.048 0.000 0.951 124 R CB -1.141 29.185 30.300 0.044 0.000 0.851 124 R HN 0.316 nan 8.270 nan 0.000 0.434 125 G N -0.488 108.355 108.800 0.071 0.000 2.446 125 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.217 125 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.217 125 G C 1.571 176.316 174.900 -0.258 0.000 1.168 125 G CA 0.974 46.159 45.100 0.143 0.000 0.771 125 G HN 0.511 nan 8.290 nan 0.000 0.551 126 A N 0.559 123.061 122.820 -0.531 0.000 1.902 126 A HA -0.022 4.289 4.320 -0.016 0.000 0.217 126 A C 2.662 179.857 177.584 -0.648 0.000 1.181 126 A CA 2.398 53.739 52.037 -1.161 0.000 0.623 126 A CB -0.809 17.794 19.000 -0.662 0.000 0.818 126 A HN 0.495 nan 8.150 nan 0.000 0.443 127 S N -0.658 114.804 115.700 -0.397 0.000 2.368 127 S HA -0.159 4.302 4.470 -0.016 0.000 0.224 127 S C 1.876 176.284 174.600 -0.320 0.000 1.029 127 S CA 1.468 59.480 58.200 -0.314 0.000 0.988 127 S CB -0.387 62.662 63.200 -0.250 0.000 0.838 127 S HN 0.535 nan 8.310 nan 0.000 0.462 128 E N 0.598 120.577 120.200 -0.368 0.000 2.153 128 E HA -0.071 4.270 4.350 -0.016 0.000 0.194 128 E C 2.123 178.605 176.600 -0.197 0.000 0.988 128 E CA 1.513 57.689 56.400 -0.374 0.000 0.811 128 E CB -0.716 28.658 29.700 -0.545 0.000 0.746 128 E HN 0.599 nan 8.360 nan 0.000 0.466 129 T N 0.971 115.406 114.554 -0.198 0.000 2.852 129 T HA 0.074 4.415 4.350 -0.016 0.000 0.256 129 T C 2.019 176.653 174.700 -0.110 0.000 1.038 129 T CA 0.443 62.496 62.100 -0.077 0.000 1.141 129 T CB 0.025 68.882 68.868 -0.018 0.000 0.869 129 T HN 0.060 nan 8.240 nan 0.000 0.439 130 L N 0.401 121.480 121.223 -0.241 0.000 2.509 130 L HA 0.302 4.633 4.340 -0.016 0.000 0.222 130 L C 1.920 178.693 176.870 -0.161 0.000 1.123 130 L CA 0.342 55.052 54.840 -0.216 0.000 0.856 130 L CB -0.385 41.494 42.059 -0.300 0.000 0.985 130 L HN 0.492 nan 8.230 nan 0.000 0.456 131 G N 1.183 109.887 108.800 -0.160 0.000 2.153 131 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.252 131 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.252 131 G C 0.242 175.060 174.900 -0.136 0.000 0.994 131 G CA 0.348 45.369 45.100 -0.132 0.000 0.698 131 G HN 0.293 nan 8.290 nan 0.000 0.521 132 V N -2.404 117.412 119.914 -0.165 0.000 2.459 132 V HA 0.849 4.959 4.120 -0.016 0.000 0.295 132 V C -1.688 174.307 176.094 -0.165 0.000 1.029 132 V CA -2.791 59.417 62.300 -0.154 0.000 0.874 132 V CB 1.934 33.663 31.823 -0.158 0.000 0.985 132 V HN 0.100 nan 8.190 nan 0.000 0.438 133 P HA 0.061 nan 4.420 nan 0.000 0.267 133 P C 1.270 178.480 177.300 -0.151 0.000 1.200 133 P CA 0.649 63.666 63.100 -0.138 0.000 0.772 133 P CB 0.716 32.349 31.700 -0.111 0.000 0.855 134 T N -0.239 114.226 114.554 -0.149 0.000 2.778 134 T HA -0.184 4.157 4.350 -0.016 0.000 0.269 134 T C 2.071 176.670 174.700 -0.168 0.000 1.050 134 T CA 1.662 63.668 62.100 -0.157 0.000 1.137 134 T CB -1.481 67.314 68.868 -0.121 0.000 0.860 134 T HN 0.505 nan 8.240 nan 0.000 0.468 135 G N 1.169 109.886 108.800 -0.138 0.000 2.470 135 G HA2 -0.123 3.827 3.960 -0.016 0.000 0.220 135 G HA3 -0.123 3.827 3.960 -0.016 0.000 0.220 135 G C 1.583 176.396 174.900 -0.144 0.000 1.121 135 G CA 0.506 45.526 45.100 -0.133 0.000 0.766 135 G HN 0.454 nan 8.290 nan 0.000 0.553 136 K N -0.522 119.790 120.400 -0.147 0.000 2.426 136 K HA 0.320 4.630 4.320 -0.016 0.000 0.193 136 K C 0.471 176.965 176.600 -0.178 0.000 1.028 136 K CA -0.103 56.096 56.287 -0.147 0.000 1.047 136 K CB 0.126 32.548 32.500 -0.130 0.000 0.821 136 K HN 0.234 nan 8.250 nan 0.000 0.513 137 L N 3.087 124.180 121.223 -0.217 0.000 2.257 137 L HA 0.330 4.660 4.340 -0.016 0.000 0.290 137 L C -2.126 174.551 176.870 -0.323 0.000 1.044 137 L CA -2.080 52.609 54.840 -0.251 0.000 0.810 137 L CB 1.110 43.015 42.059 -0.257 0.000 1.193 137 L HN -0.043 nan 8.230 nan 0.000 0.425 138 P HA 0.115 nan 4.420 nan 0.000 0.276 138 P C -1.147 175.969 177.300 -0.306 0.000 1.244 138 P CA -0.389 62.537 63.100 -0.290 0.000 0.801 138 P CB 0.634 32.222 31.700 -0.187 0.000 1.006 139 Y N 0.281 120.519 120.300 -0.103 0.000 2.326 139 Y HA 0.451 4.993 4.550 -0.013 0.000 0.333 139 Y C 1.760 177.560 175.900 -0.167 0.000 1.240 139 Y CA 1.582 59.623 58.100 -0.099 0.000 1.365 139 Y CB -0.063 38.357 38.460 -0.066 0.000 1.289 139 Y HN 0.912 nan 8.280 nan 0.000 0.548 140 G N 1.925 110.721 108.800 -0.006 0.000 2.500 140 G HA2 -0.124 3.827 3.960 -0.016 0.000 0.209 140 G HA3 -0.124 3.827 3.960 -0.016 0.000 0.209 140 G C -3.142 171.277 174.900 -0.802 0.000 1.283 140 G CA -1.429 43.435 45.100 -0.394 0.000 0.960 140 G HN 0.479 nan 8.290 nan 0.000 0.528 141 P HA 0.298 nan 4.420 nan 0.000 0.268 141 P C -0.498 176.447 177.300 -0.591 0.000 1.205 141 P CA 0.070 62.373 63.100 -1.328 0.000 0.771 141 P CB 0.663 31.717 31.700 -1.078 0.000 0.858 142 Q N 2.441 122.008 119.800 -0.390 0.000 2.235 142 Q HA 0.411 4.742 4.340 -0.016 0.000 0.256 142 Q C -2.140 173.739 176.000 -0.201 0.000 0.951 142 Q CA -2.097 53.555 55.803 -0.251 0.000 0.890 142 Q CB -0.224 28.392 28.738 -0.204 0.000 1.279 142 Q HN 0.329 nan 8.270 nan 0.000 0.444 143 P HA -0.102 nan 4.420 nan 0.000 0.263 143 P C -0.449 176.778 177.300 -0.122 0.000 1.175 143 P CA 0.226 63.251 63.100 -0.125 0.000 0.761 143 P CB 0.378 32.010 31.700 -0.114 0.000 0.794 144 Q N 4.399 124.152 119.800 -0.078 0.000 2.257 144 Q HA 0.065 4.396 4.340 -0.016 0.000 0.273 144 Q C -1.818 174.144 176.000 -0.063 0.000 1.153 144 Q CA -0.411 55.360 55.803 -0.052 0.000 0.922 144 Q CB -0.439 28.306 28.738 0.012 0.000 1.242 144 Q HN 0.338 nan 8.270 nan 0.000 0.409 145 P HA 0.381 nan 4.420 nan 0.000 0.311 145 P C -1.022 176.270 177.300 -0.013 0.000 1.395 145 P CA -0.426 62.607 63.100 -0.111 0.000 0.860 145 P CB 0.655 32.213 31.700 -0.237 0.000 2.148 146 L N -1.101 120.127 121.223 0.008 0.000 2.737 146 L HA 0.400 4.731 4.340 -0.016 0.000 0.261 146 L C -1.305 175.649 176.870 0.140 0.000 0.949 146 L CA -0.505 54.382 54.840 0.079 0.000 0.952 146 L CB 1.888 43.967 42.059 0.033 0.000 1.337 146 L HN 0.152 nan 8.230 nan 0.000 0.430 147 D N 1.478 122.004 120.400 0.209 0.000 2.414 147 D HA 0.671 5.302 4.640 -0.016 0.000 0.241 147 D C -1.670 174.878 176.300 0.413 0.000 1.008 147 D CA 0.019 54.171 54.000 0.255 0.000 1.001 147 D CB 2.477 43.371 40.800 0.155 0.000 1.277 147 D HN 0.369 nan 8.370 nan 0.000 0.538 148 W N 1.191 122.519 121.300 0.047 0.000 3.645 148 W HA 0.228 4.881 4.660 -0.013 0.000 0.285 148 W C -2.786 173.763 176.519 0.050 0.000 1.266 148 W CA -1.386 55.995 57.345 0.059 0.000 1.212 148 W CB 1.369 30.870 29.460 0.068 0.000 1.306 148 W HN 0.231 nan 8.180 nan 0.000 0.552 149 P HA 0.107 nan 4.420 nan 0.000 0.263 149 P C 0.401 177.785 177.300 0.140 0.000 1.195 149 P CA 0.658 63.766 63.100 0.014 0.000 0.762 149 P CB 0.740 32.388 31.700 -0.088 0.000 0.799 150 A N 3.668 126.562 122.820 0.124 0.000 2.067 150 A HA -0.164 4.146 4.320 -0.016 0.000 0.219 150 A C 1.581 179.245 177.584 0.133 0.000 1.158 150 A CA 1.336 53.456 52.037 0.139 0.000 0.661 150 A CB -0.641 18.414 19.000 0.090 0.000 0.801 150 A HN 0.614 nan 8.150 nan 0.000 0.452 151 E N -0.557 119.704 120.200 0.102 0.000 2.465 151 E HA 0.049 4.390 4.350 -0.016 0.000 0.191 151 E C -0.502 176.167 176.600 0.115 0.000 1.053 151 E CA -0.006 56.449 56.400 0.091 0.000 0.869 151 E CB 0.291 30.024 29.700 0.055 0.000 0.977 151 E HN 0.322 nan 8.360 nan 0.000 0.483 152 T N 1.694 116.346 114.554 0.164 0.000 2.929 152 T HA 0.180 4.521 4.350 -0.016 0.000 0.331 152 T C -0.254 174.701 174.700 0.425 0.000 1.120 152 T CA -0.320 61.919 62.100 0.230 0.000 0.973 152 T CB 0.673 69.592 68.868 0.085 0.000 1.036 152 T HN 0.044 nan 8.240 nan 0.000 0.502 153 E N 2.183 122.584 120.200 0.335 0.000 2.374 153 E HA 0.470 4.810 4.350 -0.016 0.000 0.260 153 E C -0.573 176.288 176.600 0.435 0.000 1.101 153 E CA -0.493 56.116 56.400 0.349 0.000 0.907 153 E CB 1.188 31.122 29.700 0.389 0.000 1.014 153 E HN 0.396 nan 8.360 nan 0.000 0.427 154 L N 2.240 123.658 121.223 0.324 0.000 2.386 154 L HA 0.500 4.830 4.340 -0.016 0.000 0.271 154 L C -1.789 175.260 176.870 0.299 0.000 0.993 154 L CA -0.563 54.445 54.840 0.280 0.000 0.819 154 L CB 0.900 42.910 42.059 -0.082 0.000 1.294 154 L HN 0.566 nan 8.230 nan 0.000 0.414 155 W N 3.340 124.684 121.300 0.073 0.000 2.950 155 W HA 0.693 5.345 4.660 -0.013 0.000 0.340 155 W C -1.212 175.368 176.519 0.101 0.000 1.139 155 W CA -0.503 56.858 57.345 0.028 0.000 1.188 155 W CB 2.119 31.552 29.460 -0.045 0.000 1.426 155 W HN 0.031 nan 8.180 nan 0.000 0.531 156 V N 3.843 123.907 119.914 0.250 0.000 2.588 156 V HA 0.557 4.668 4.120 -0.016 0.000 0.304 156 V C -0.492 175.756 176.094 0.258 0.000 1.042 156 V CA -0.965 61.477 62.300 0.237 0.000 0.877 156 V CB 1.357 33.237 31.823 0.095 0.000 0.996 156 V HN 0.366 nan 8.190 nan 0.000 0.425 157 L N 5.414 126.758 121.223 0.201 0.000 2.341 157 L HA 0.615 4.945 4.340 -0.016 0.000 0.267 157 L C -2.671 174.319 176.870 0.199 0.000 1.009 157 L CA -2.188 52.627 54.840 -0.042 0.000 0.819 157 L CB 2.661 44.267 42.059 -0.754 0.000 1.323 157 L HN 0.378 nan 8.230 nan 0.000 0.425 158 P HA 0.003 nan 4.420 nan 0.000 0.267 158 P C -0.349 177.285 177.300 0.557 0.000 1.205 158 P CA -0.041 63.059 63.100 -0.000 0.000 0.765 158 P CB 0.896 32.358 31.700 -0.396 0.000 0.828 159 S N 2.315 118.308 115.700 0.489 0.000 2.558 159 S HA 0.008 4.469 4.470 -0.016 0.000 0.293 159 S C 1.271 176.125 174.600 0.423 0.000 1.292 159 S CA 0.399 58.876 58.200 0.462 0.000 1.063 159 S CB -0.314 63.096 63.200 0.351 0.000 0.831 159 S HN 0.594 nan 8.310 nan 0.000 0.499 160 T N 1.481 116.191 114.554 0.261 0.000 3.107 160 T HA 0.173 4.514 4.350 -0.016 0.000 0.249 160 T C 0.833 175.508 174.700 -0.041 0.000 1.096 160 T CA 0.172 62.215 62.100 -0.096 0.000 1.012 160 T CB -0.326 68.391 68.868 -0.252 0.000 0.977 160 T HN 0.626 nan 8.240 nan 0.000 0.527 161 S N 2.040 117.803 115.700 0.104 0.000 2.572 161 S HA 0.228 4.689 4.470 -0.016 0.000 0.279 161 S C -1.473 173.167 174.600 0.066 0.000 1.341 161 S CA -1.053 57.210 58.200 0.104 0.000 1.043 161 S CB 1.174 64.464 63.200 0.151 0.000 0.887 161 S HN -0.002 nan 8.310 nan 0.000 0.516 162 P HA -0.045 nan 4.420 nan 0.000 0.216 162 P C 1.226 178.561 177.300 0.059 0.000 1.150 162 P CA 0.951 64.071 63.100 0.034 0.000 0.837 162 P CB -0.095 31.614 31.700 0.014 0.000 0.786 163 L N -1.595 119.669 121.223 0.070 0.000 2.651 163 L HA -0.037 4.293 4.340 -0.016 0.000 0.236 163 L C 1.806 178.739 176.870 0.106 0.000 1.173 163 L CA 1.232 56.119 54.840 0.079 0.000 0.843 163 L CB -0.862 41.249 42.059 0.087 0.000 0.964 163 L HN 0.081 nan 8.230 nan 0.000 0.454 164 G N -3.431 105.448 108.800 0.132 0.000 3.695 164 G HA2 -0.034 3.917 3.960 -0.016 0.000 0.277 164 G HA3 -0.034 3.917 3.960 -0.016 0.000 0.277 164 G C 0.883 175.894 174.900 0.185 0.000 1.001 164 G CA -0.275 44.932 45.100 0.178 0.000 0.837 164 G HN 0.296 nan 8.290 nan 0.000 0.492 165 H N 1.456 120.549 119.070 0.039 0.000 2.289 165 H HA -0.160 4.386 4.556 -0.016 0.000 0.296 165 H C 2.076 177.456 175.328 0.087 0.000 1.091 165 H CA 2.330 58.395 56.048 0.029 0.000 1.274 165 H CB -0.224 29.524 29.762 -0.023 0.000 1.364 165 H HN 0.423 nan 8.280 nan 0.000 0.490 166 N N -1.049 117.715 118.700 0.106 0.000 1.060 166 N HA -0.451 4.280 4.740 -0.016 0.000 0.145 166 N C 1.050 176.549 175.510 -0.018 0.000 0.398 166 N CA 2.220 55.239 53.050 -0.052 0.000 0.963 166 N CB -1.096 37.315 38.487 -0.127 0.000 1.550 166 N HN 0.669 nan 8.380 nan 0.000 0.474 167 H N -1.093 118.060 119.070 0.138 0.000 2.547 167 H HA 0.118 4.665 4.556 -0.015 0.000 0.266 167 H C 0.087 175.478 175.328 0.106 0.000 0.988 167 H CA -0.327 55.799 56.048 0.129 0.000 1.147 167 H CB 0.013 29.877 29.762 0.170 0.000 1.365 167 H HN 0.235 nan 8.280 nan 0.000 0.589 168 F N 2.626 122.616 119.950 0.067 0.000 2.607 168 F HA 0.108 4.626 4.527 -0.016 0.000 0.374 168 F C 0.043 175.810 175.800 -0.055 0.000 1.104 168 F CA -0.212 57.779 58.000 -0.016 0.000 1.296 168 F CB 0.365 39.313 39.000 -0.087 0.000 1.085 168 F HN -0.058 nan 8.300 nan 0.000 0.584 169 R N 6.805 126.701 120.500 -1.007 0.000 2.604 169 R HA 0.280 4.610 4.340 -0.016 0.000 0.281 169 R C 0.242 176.027 176.300 -0.859 0.000 1.020 169 R CA -0.678 54.988 56.100 -0.722 0.000 0.899 169 R CB 1.561 31.634 30.300 -0.378 0.000 1.205 169 R HN 0.843 nan 8.270 nan 0.000 0.450 170 L N 1.273 122.173 121.223 -0.540 0.000 2.240 170 L HA -0.012 4.319 4.340 -0.016 0.000 0.211 170 L C 2.231 179.066 176.870 -0.058 0.000 1.106 170 L CA 0.949 55.632 54.840 -0.260 0.000 0.793 170 L CB -0.000 41.995 42.059 -0.107 0.000 0.927 170 L HN 0.703 nan 8.230 nan 0.000 0.446 171 E N 0.697 120.845 120.200 -0.087 0.000 2.065 171 E HA -0.257 4.083 4.350 -0.016 0.000 0.201 171 E C -0.608 176.016 176.600 0.042 0.000 1.016 171 E CA 1.910 58.300 56.400 -0.016 0.000 0.818 171 E CB -0.573 29.111 29.700 -0.026 0.000 0.749 171 E HN 0.319 nan 8.360 nan 0.000 0.453 172 P HA -0.138 nan 4.420 nan 0.000 0.217 172 P C 0.387 177.732 177.300 0.076 0.000 1.150 172 P CA 1.297 64.432 63.100 0.059 0.000 0.832 172 P CB -0.211 31.447 31.700 -0.070 0.000 0.787 173 W N -0.254 121.033 121.300 -0.021 0.000 2.381 173 W HA -0.084 4.566 4.660 -0.016 0.000 0.301 173 W C 2.712 179.197 176.519 -0.057 0.000 1.205 173 W CA 0.929 58.246 57.345 -0.046 0.000 1.285 173 W CB -1.046 28.373 29.460 -0.069 0.000 1.133 173 W HN -0.036 nan 8.180 nan 0.000 0.521 174 Q N 0.749 120.657 119.800 0.180 0.000 2.123 174 Q HA -0.066 4.265 4.340 -0.016 0.000 0.199 174 Q C 2.187 178.228 176.000 0.068 0.000 0.966 174 Q CA 2.162 58.019 55.803 0.090 0.000 0.845 174 Q CB -0.671 28.102 28.738 0.057 0.000 0.907 174 Q HN 0.140 nan 8.270 nan 0.000 0.439 175 A N 0.121 123.013 122.820 0.121 0.000 1.933 175 A HA -0.133 4.178 4.320 -0.016 0.000 0.218 175 A C 1.965 179.604 177.584 0.091 0.000 1.175 175 A CA 1.440 53.591 52.037 0.191 0.000 0.628 175 A CB -0.764 18.435 19.000 0.331 0.000 0.814 175 A HN 0.473 nan 8.150 nan 0.000 0.444 176 L N 0.092 121.239 121.223 -0.127 0.000 2.027 176 L HA 0.024 4.354 4.340 -0.016 0.000 0.206 176 L C 2.427 179.082 176.870 -0.358 0.000 1.074 176 L CA 2.321 56.750 54.840 -0.685 0.000 0.745 176 L CB -1.214 40.412 42.059 -0.722 0.000 0.898 176 L HN 0.295 nan 8.230 nan 0.000 0.433 177 G N -0.964 107.744 108.800 -0.154 0.000 2.469 177 G HA2 -0.321 3.630 3.960 -0.016 0.000 0.219 177 G HA3 -0.321 3.630 3.960 -0.016 0.000 0.219 177 G C 1.284 176.141 174.900 -0.072 0.000 1.150 177 G CA 1.053 46.101 45.100 -0.086 0.000 0.763 177 G HN 0.436 nan 8.290 nan 0.000 0.561 178 D N -0.023 120.351 120.400 -0.044 0.000 2.117 178 D HA -0.050 4.580 4.640 -0.016 0.000 0.198 178 D C 2.539 178.828 176.300 -0.018 0.000 0.982 178 D CA 0.764 54.757 54.000 -0.012 0.000 0.828 178 D CB -0.206 40.609 40.800 0.026 0.000 0.967 178 D HN 0.165 nan 8.370 nan 0.000 0.464 179 R N 0.834 121.309 120.500 -0.041 0.000 2.081 179 R HA -0.081 4.250 4.340 -0.016 0.000 0.235 179 R C 2.018 178.273 176.300 -0.075 0.000 1.131 179 R CA 0.947 57.025 56.100 -0.037 0.000 0.960 179 R CB -0.766 29.496 30.300 -0.063 0.000 0.856 179 R HN 0.040 nan 8.270 nan 0.000 0.436 180 V N 0.489 120.325 119.914 -0.131 0.000 2.307 180 V HA -0.187 3.924 4.120 -0.016 0.000 0.245 180 V C 2.502 178.571 176.094 -0.043 0.000 1.045 180 V CA 2.156 64.398 62.300 -0.096 0.000 1.024 180 V CB -0.570 31.184 31.823 -0.115 0.000 0.651 180 V HN 0.365 nan 8.190 nan 0.000 0.449 181 R N 0.051 120.529 120.500 -0.036 0.000 2.096 181 R HA -0.265 4.065 4.340 -0.016 0.000 0.240 181 R C 2.402 178.700 176.300 -0.003 0.000 1.139 181 R CA 2.338 58.429 56.100 -0.015 0.000 0.952 181 R CB -0.318 29.973 30.300 -0.014 0.000 0.854 181 R HN 0.693 nan 8.270 nan 0.000 0.436 182 E N 0.057 120.257 120.200 -0.001 0.000 2.077 182 E HA -0.200 4.140 4.350 -0.016 0.000 0.193 182 E C 1.987 178.595 176.600 0.013 0.000 0.989 182 E CA 1.169 57.576 56.400 0.012 0.000 0.800 182 E CB -0.035 29.678 29.700 0.023 0.000 0.746 182 E HN 0.392 nan 8.360 nan 0.000 0.452 183 L N 0.218 121.445 121.223 0.007 0.000 2.027 183 L HA -0.114 4.216 4.340 -0.016 0.000 0.206 183 L C 2.775 179.651 176.870 0.010 0.000 1.074 183 L CA 1.207 56.054 54.840 0.011 0.000 0.745 183 L CB -0.256 41.806 42.059 0.005 0.000 0.898 183 L HN 0.062 nan 8.230 nan 0.000 0.433 184 R N -0.379 120.125 120.500 0.007 0.000 2.189 184 R HA -0.083 4.248 4.340 -0.016 0.000 0.223 184 R C 2.200 178.509 176.300 0.014 0.000 1.092 184 R CA 1.023 57.131 56.100 0.013 0.000 0.989 184 R CB -0.467 29.843 30.300 0.017 0.000 0.876 184 R HN 0.427 nan 8.270 nan 0.000 0.457 185 G N 0.491 109.298 108.800 0.012 0.000 2.426 185 G HA2 -0.122 3.829 3.960 -0.016 0.000 0.214 185 G HA3 -0.122 3.829 3.960 -0.016 0.000 0.214 185 G C 1.519 176.427 174.900 0.013 0.000 1.156 185 G CA 0.505 45.612 45.100 0.013 0.000 0.802 185 G HN 0.340 nan 8.290 nan 0.000 0.534 186 A N 1.460 124.289 122.820 0.015 0.000 1.902 186 A HA 0.248 4.558 4.320 -0.016 0.000 0.217 186 A C 2.819 180.411 177.584 0.014 0.000 1.181 186 A CA 2.213 54.260 52.037 0.016 0.000 0.623 186 A CB -0.895 18.116 19.000 0.019 0.000 0.818 186 A HN 0.770 nan 8.150 nan 0.000 0.443 187 A N -0.064 122.764 122.820 0.014 0.000 1.884 187 A HA -0.250 4.060 4.320 -0.016 0.000 0.219 187 A C 1.925 179.516 177.584 0.012 0.000 1.197 187 A CA 2.038 54.083 52.037 0.013 0.000 0.637 187 A CB -0.551 18.457 19.000 0.013 0.000 0.827 187 A HN 0.490 nan 8.150 nan 0.000 0.450 188 E N 0.198 120.405 120.200 0.013 0.000 2.106 188 E HA 0.063 4.403 4.350 -0.016 0.000 0.192 188 E C 1.454 178.060 176.600 0.011 0.000 0.984 188 E CA 0.800 57.208 56.400 0.012 0.000 0.806 188 E CB -0.896 28.812 29.700 0.013 0.000 0.750 188 E HN 0.621 nan 8.360 nan 0.000 0.458 189 A N 0.000 122.827 122.820 0.011 0.000 2.254 189 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 189 A CA 0.000 52.043 52.037 0.010 0.000 0.836 189 A CB 0.000 19.006 19.000 0.011 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486