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 1zny_1_A DATA FIRST_RESID 20 DATA SEQUENCE VGRVVVLSGP SAVGKSTVVR cLRERIPNLH FSVSATTRAP RPGEVDGVDY DATA SEQUENCE HFIDPTRFQQ LIDQGELLEW AEIHGGLHRS GTLAQPVRAA AATGVPVLIE DATA SEQUENCE VDLAGARAIK KTMPEAVTVF LAPPSWQDLQ ARLIGRGTET ADVIQRRLDT DATA SEQUENCE ARIELAAQGD FDKVVVNRRL ESAcAELVSL LVG 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.102 176.094 0.014 0.000 1.182 20 V CA 0.000 62.305 62.300 0.009 0.000 1.235 20 V CB 0.000 31.828 31.823 0.007 0.000 1.184 21 G N 2.864 111.674 108.800 0.016 0.000 2.467 21 G HA2 0.536 4.498 3.960 0.003 0.000 0.257 21 G HA3 0.536 4.498 3.960 0.003 0.000 0.257 21 G C -0.210 174.707 174.900 0.028 0.000 1.227 21 G CA -0.474 44.641 45.100 0.025 0.000 0.835 21 G HN 0.668 nan 8.290 nan 0.000 0.556 22 R N -0.025 120.495 120.500 0.033 0.000 2.490 22 R HA 0.327 4.669 4.340 0.003 0.000 0.278 22 R C -0.607 175.719 176.300 0.043 0.000 1.069 22 R CA -0.445 55.676 56.100 0.034 0.000 1.080 22 R CB 1.477 31.798 30.300 0.034 0.000 1.030 22 R HN 0.259 nan 8.270 nan 0.000 0.491 23 V N 3.652 123.590 119.914 0.040 0.000 2.370 23 V HA 0.271 4.392 4.120 0.003 0.000 0.283 23 V C -0.132 175.990 176.094 0.046 0.000 1.023 23 V CA -0.676 61.651 62.300 0.044 0.000 0.857 23 V CB 1.649 33.494 31.823 0.035 0.000 0.985 23 V HN 0.424 nan 8.190 nan 0.000 0.443 24 V N 5.657 125.604 119.914 0.056 0.000 2.495 24 V HA 0.463 4.584 4.120 0.003 0.000 0.298 24 V C -0.205 175.932 176.094 0.072 0.000 1.031 24 V CA -0.607 61.732 62.300 0.065 0.000 0.871 24 V CB 2.183 34.047 31.823 0.069 0.000 0.988 24 V HN 0.608 nan 8.190 nan 0.000 0.432 25 V N 6.239 126.203 119.914 0.082 0.000 2.328 25 V HA 0.399 4.521 4.120 0.003 0.000 0.278 25 V C -0.139 176.039 176.094 0.139 0.000 1.021 25 V CA -0.429 61.928 62.300 0.094 0.000 0.838 25 V CB 1.558 33.427 31.823 0.077 0.000 0.999 25 V HN 0.639 nan 8.190 nan 0.000 0.447 26 L N 4.548 125.842 121.223 0.119 0.000 2.272 26 L HA 0.684 5.025 4.340 0.003 0.000 0.289 26 L C 0.046 176.963 176.870 0.079 0.000 1.032 26 L CA 0.525 55.425 54.840 0.099 0.000 0.810 26 L CB 1.598 43.702 42.059 0.075 0.000 1.205 26 L HN 0.808 nan 8.230 nan 0.000 0.422 27 S N 2.586 118.309 115.700 0.039 0.000 2.903 27 S HA 1.014 5.485 4.470 0.003 0.000 0.314 27 S C -0.460 173.914 174.600 -0.377 0.000 1.177 27 S CA 0.139 58.307 58.200 -0.054 0.000 0.859 27 S CB 1.956 65.241 63.200 0.142 0.000 1.265 27 S HN 1.027 nan 8.310 nan 0.000 0.584 28 G N 0.686 109.170 108.800 -0.527 0.000 2.343 28 G HA2 0.346 4.307 3.960 0.003 0.000 0.289 28 G HA3 0.346 4.307 3.960 0.003 0.000 0.289 28 G C -3.528 171.073 174.900 -0.499 0.000 1.295 28 G CA -0.742 43.783 45.100 -0.958 0.000 0.869 28 G HN 0.588 nan 8.290 nan 0.000 0.522 29 P HA 0.249 nan 4.420 nan 0.000 0.268 29 P C 0.526 177.774 177.300 -0.087 0.000 1.205 29 P CA 0.073 63.100 63.100 -0.121 0.000 0.771 29 P CB 0.694 32.365 31.700 -0.047 0.000 0.858 30 S N 1.637 117.320 115.700 -0.027 0.000 4.051 30 S HA 0.420 4.892 4.470 0.003 0.000 0.215 30 S C 0.585 175.175 174.600 -0.016 0.000 1.289 30 S CA 0.077 58.268 58.200 -0.015 0.000 0.907 30 S CB -1.294 61.912 63.200 0.011 0.000 1.603 30 S HN 0.702 nan 8.310 nan 0.000 0.453 31 A N 0.209 123.007 122.820 -0.037 0.000 4.004 31 A HA -0.037 4.285 4.320 0.003 0.000 0.177 31 A C 0.465 178.015 177.584 -0.057 0.000 2.088 31 A CA -0.025 51.989 52.037 -0.039 0.000 1.596 31 A CB -1.561 17.424 19.000 -0.026 0.000 0.351 31 A HN 0.925 nan 8.150 nan 0.000 0.683 32 V N 0.303 120.170 119.914 -0.077 0.000 3.649 32 V HA 0.476 4.598 4.120 0.003 0.000 0.275 32 V C 1.299 177.347 176.094 -0.077 0.000 1.281 32 V CA 1.928 64.178 62.300 -0.084 0.000 1.143 32 V CB 0.077 31.836 31.823 -0.106 0.000 0.892 32 V HN 2.479 nan 8.190 nan 0.000 0.441 33 G N 0.928 109.687 108.800 -0.068 0.000 3.421 33 G HA2 -0.188 3.774 3.960 0.003 0.000 0.656 33 G HA3 -0.188 3.774 3.960 0.003 0.000 0.656 33 G C 0.045 174.910 174.900 -0.059 0.000 1.007 33 G CA 0.282 45.349 45.100 -0.056 0.000 0.811 33 G HN 0.422 nan 8.290 nan 0.000 0.433 34 K N 1.061 121.431 120.400 -0.051 0.000 2.474 34 K HA 0.145 4.467 4.320 0.003 0.000 0.202 34 K C 2.691 179.257 176.600 -0.057 0.000 1.248 34 K CA 0.608 56.864 56.287 -0.052 0.000 0.946 34 K CB 0.303 32.777 32.500 -0.042 0.000 1.102 34 K HN 0.740 nan 8.250 nan 0.000 0.541 35 S N 0.853 116.523 115.700 -0.050 0.000 2.419 35 S HA -0.149 4.322 4.470 0.003 0.000 0.235 35 S C 1.738 176.285 174.600 -0.088 0.000 1.019 35 S CA 1.847 60.004 58.200 -0.071 0.000 0.982 35 S CB -0.521 62.652 63.200 -0.045 0.000 0.789 35 S HN 0.149 nan 8.310 nan 0.000 0.490 36 T N 1.862 116.375 114.554 -0.068 0.000 2.708 36 T HA -0.012 4.340 4.350 0.003 0.000 0.266 36 T C 1.884 176.539 174.700 -0.074 0.000 1.037 36 T CA 1.429 63.489 62.100 -0.065 0.000 1.146 36 T CB -0.662 68.175 68.868 -0.051 0.000 0.865 36 T HN 0.304 nan 8.240 nan 0.000 0.435 37 V N 1.157 121.027 119.914 -0.072 0.000 2.307 37 V HA -0.132 3.990 4.120 0.003 0.000 0.245 37 V C 2.720 178.758 176.094 -0.094 0.000 1.045 37 V CA 1.135 63.394 62.300 -0.068 0.000 1.024 37 V CB -0.666 31.124 31.823 -0.054 0.000 0.651 37 V HN 0.291 nan 8.190 nan 0.000 0.449 38 V N 0.132 119.967 119.914 -0.132 0.000 2.282 38 V HA -0.356 3.765 4.120 0.003 0.000 0.249 38 V C 2.582 178.529 176.094 -0.244 0.000 1.057 38 V CA 2.705 64.865 62.300 -0.232 0.000 1.032 38 V CB -0.777 30.833 31.823 -0.355 0.000 0.645 38 V HN 0.528 nan 8.190 nan 0.000 0.447 39 R N -0.573 119.810 120.500 -0.196 0.000 2.083 39 R HA -0.243 4.099 4.340 0.003 0.000 0.237 39 R C 2.453 178.685 176.300 -0.112 0.000 1.137 39 R CA 2.281 58.287 56.100 -0.156 0.000 0.951 39 R CB -0.893 29.339 30.300 -0.113 0.000 0.851 39 R HN 0.634 nan 8.270 nan 0.000 0.434 40 c N 0.453 119.000 118.600 -0.088 0.000 2.413 40 c HA -0.036 4.536 4.570 0.003 0.000 0.276 40 c C 2.524 176.579 174.090 -0.059 0.000 1.248 40 c CA 0.716 57.008 56.329 -0.062 0.000 1.742 40 c CB -1.084 41.397 42.510 -0.049 0.000 2.017 40 c HN 0.609 nan 8.230 nan 0.000 0.481 41 L N 0.197 121.377 121.223 -0.071 0.000 2.093 41 L HA -0.083 4.258 4.340 0.003 0.000 0.208 41 L C 3.038 179.876 176.870 -0.054 0.000 1.085 41 L CA 1.543 56.351 54.840 -0.054 0.000 0.755 41 L CB -0.632 41.395 42.059 -0.053 0.000 0.904 41 L HN 0.361 nan 8.230 nan 0.000 0.435 42 R N -0.170 120.277 120.500 -0.088 0.000 2.148 42 R HA -0.116 4.226 4.340 0.003 0.000 0.223 42 R C 1.983 178.256 176.300 -0.045 0.000 1.088 42 R CA 0.900 56.955 56.100 -0.074 0.000 0.985 42 R CB -0.090 30.133 30.300 -0.128 0.000 0.880 42 R HN 0.446 nan 8.270 nan 0.000 0.451 43 E N 0.061 120.233 120.200 -0.047 0.000 2.216 43 E HA -0.102 4.249 4.350 0.003 0.000 0.192 43 E C 1.909 178.497 176.600 -0.020 0.000 0.988 43 E CA 0.718 57.100 56.400 -0.031 0.000 0.834 43 E CB 0.186 29.866 29.700 -0.034 0.000 0.772 43 E HN 0.140 nan 8.360 nan 0.000 0.479 44 R N 0.012 120.500 120.500 -0.020 0.000 2.127 44 R HA 0.155 4.497 4.340 0.003 0.000 0.217 44 R C 0.351 176.649 176.300 -0.003 0.000 1.074 44 R CA 0.563 56.657 56.100 -0.011 0.000 0.991 44 R CB 0.459 30.752 30.300 -0.012 0.000 0.895 44 R HN 0.013 nan 8.270 nan 0.000 0.450 45 I N 1.522 122.092 120.570 -0.001 0.000 2.405 45 I HA 0.220 4.392 4.170 0.003 0.000 0.280 45 I C -1.875 174.251 176.117 0.014 0.000 1.027 45 I CA -2.163 59.143 61.300 0.010 0.000 1.161 45 I CB 2.046 40.057 38.000 0.018 0.000 1.300 45 I HN -0.134 nan 8.210 nan 0.000 0.463 46 P HA -0.153 nan 4.420 nan 0.000 0.218 46 P C 0.647 177.962 177.300 0.026 0.000 1.148 46 P CA 1.335 64.444 63.100 0.015 0.000 0.822 46 P CB 0.007 31.714 31.700 0.013 0.000 0.784 47 N N -1.207 117.513 118.700 0.034 0.000 2.275 47 N HA 0.044 4.785 4.740 0.003 0.000 0.236 47 N C -0.045 175.509 175.510 0.073 0.000 1.154 47 N CA -0.431 52.648 53.050 0.048 0.000 0.866 47 N CB -0.769 37.741 38.487 0.038 0.000 1.093 47 N HN 0.008 nan 8.380 nan 0.000 0.515 48 L N 2.069 123.334 121.223 0.071 0.000 2.499 48 L HA 0.136 4.478 4.340 0.003 0.000 0.273 48 L C -0.253 176.709 176.870 0.152 0.000 1.195 48 L CA 0.159 55.056 54.840 0.096 0.000 0.882 48 L CB 0.006 42.104 42.059 0.064 0.000 1.133 48 L HN 0.299 nan 8.230 nan 0.000 0.483 49 H N 5.071 124.185 119.070 0.074 0.000 2.640 49 H HA 0.271 4.829 4.556 0.003 0.000 0.297 49 H C -1.237 174.173 175.328 0.138 0.000 1.073 49 H CA -0.499 55.600 56.048 0.085 0.000 1.305 49 H CB 0.298 30.088 29.762 0.047 0.000 1.404 49 H HN 0.524 nan 8.280 nan 0.000 0.459 50 F N 4.616 124.323 119.950 -0.405 0.000 2.421 50 F HA 0.225 4.754 4.527 0.003 0.000 0.358 50 F C 0.365 175.798 175.800 -0.613 0.000 1.115 50 F CA -0.438 57.342 58.000 -0.367 0.000 1.160 50 F CB 0.500 39.376 39.000 -0.207 0.000 1.123 50 F HN 0.527 nan 8.300 nan 0.000 0.508 51 S N 4.991 120.188 115.700 -0.837 0.000 2.546 51 S HA 0.212 4.683 4.470 0.003 0.000 0.290 51 S C -0.535 173.677 174.600 -0.646 0.000 1.290 51 S CA -0.562 57.255 58.200 -0.639 0.000 1.069 51 S CB 0.004 62.971 63.200 -0.388 0.000 0.846 51 S HN 0.455 nan 8.310 nan 0.000 0.495 52 V N 6.314 126.026 119.914 -0.336 0.000 2.318 52 V HA 0.280 4.402 4.120 0.003 0.000 0.271 52 V C 0.417 176.432 176.094 -0.131 0.000 1.030 52 V CA -0.619 61.506 62.300 -0.292 0.000 0.844 52 V CB 0.916 32.601 31.823 -0.231 0.000 1.015 52 V HN 0.959 nan 8.190 nan 0.000 0.460 53 S N 3.674 119.240 115.700 -0.224 0.000 2.572 53 S HA 0.543 5.015 4.470 0.003 0.000 0.279 53 S C 0.593 175.298 174.600 0.175 0.000 1.341 53 S CA -0.198 57.996 58.200 -0.009 0.000 1.043 53 S CB 1.150 64.355 63.200 0.009 0.000 0.887 53 S HN 0.997 nan 8.310 nan 0.000 0.516 54 A N 2.100 125.073 122.820 0.254 0.000 2.340 54 A HA 0.638 4.960 4.320 0.003 0.000 0.268 54 A C 0.384 178.191 177.584 0.371 0.000 1.100 54 A CA -0.293 51.932 52.037 0.314 0.000 0.803 54 A CB 0.589 19.763 19.000 0.289 0.000 1.043 54 A HN 0.680 nan 8.150 nan 0.000 0.488 55 T N -0.981 113.694 114.554 0.201 0.000 2.868 55 T HA 0.501 4.853 4.350 0.003 0.000 0.306 55 T C 0.702 175.393 174.700 -0.015 0.000 1.224 55 T CA 0.311 62.420 62.100 0.015 0.000 1.012 55 T CB 1.370 70.070 68.868 -0.279 0.000 1.221 55 T HN 1.116 nan 8.240 nan 0.000 0.499 56 T N 0.041 114.516 114.554 -0.132 0.000 3.069 56 T HA 0.254 4.606 4.350 0.003 0.000 0.252 56 T C 0.801 175.421 174.700 -0.134 0.000 1.053 56 T CA -0.425 61.620 62.100 -0.092 0.000 0.964 56 T CB -0.235 68.543 68.868 -0.149 0.000 1.005 56 T HN 0.761 nan 8.240 nan 0.000 0.532 57 R N 1.157 121.438 120.500 -0.365 0.000 2.726 57 R HA 0.701 5.043 4.340 0.003 0.000 0.272 57 R C 0.121 176.335 176.300 -0.144 0.000 1.097 57 R CA -0.486 55.364 56.100 -0.417 0.000 1.198 57 R CB 0.202 29.995 30.300 -0.846 0.000 1.114 57 R HN 0.098 nan 8.270 nan 0.000 0.550 58 A N 1.755 124.481 122.820 -0.158 0.000 2.322 58 A HA 0.421 4.743 4.320 0.003 0.000 0.269 58 A C -2.048 175.344 177.584 -0.321 0.000 1.094 58 A CA -1.822 50.100 52.037 -0.192 0.000 0.807 58 A CB -0.146 18.759 19.000 -0.157 0.000 1.047 58 A HN 0.706 nan 8.150 nan 0.000 0.487 59 P HA 0.208 nan 4.420 nan 0.000 0.269 59 P C -0.628 176.483 177.300 -0.315 0.000 1.209 59 P CA 0.123 62.740 63.100 -0.804 0.000 0.776 59 P CB 0.437 31.479 31.700 -1.097 0.000 0.876 60 R N 3.073 123.476 120.500 -0.163 0.000 2.457 60 R HA 0.412 4.753 4.340 0.003 0.000 0.284 60 R C -2.106 174.154 176.300 -0.065 0.000 1.024 60 R CA -1.904 54.151 56.100 -0.074 0.000 1.025 60 R CB -0.483 29.814 30.300 -0.004 0.000 1.063 60 R HN 0.354 nan 8.270 nan 0.000 0.493 61 P HA -0.073 nan 4.420 nan 0.000 0.261 61 P C 0.563 177.861 177.300 -0.003 0.000 1.173 61 P CA 1.238 64.319 63.100 -0.031 0.000 0.760 61 P CB 0.560 32.246 31.700 -0.023 0.000 0.783 62 G N 1.914 110.716 108.800 0.004 0.000 2.234 62 G HA2 -0.217 3.745 3.960 0.003 0.000 0.235 62 G HA3 -0.217 3.745 3.960 0.003 0.000 0.235 62 G C 0.012 174.943 174.900 0.053 0.000 0.997 62 G CA -0.346 44.770 45.100 0.026 0.000 0.623 62 G HN 0.558 nan 8.290 nan 0.000 0.514 63 E N 0.180 120.416 120.200 0.061 0.000 2.283 63 E HA 0.515 4.867 4.350 0.003 0.000 0.278 63 E C -0.427 176.261 176.600 0.147 0.000 1.027 63 E CA -0.491 55.998 56.400 0.149 0.000 0.843 63 E CB 2.286 32.136 29.700 0.250 0.000 1.062 63 E HN 0.115 nan 8.360 nan 0.000 0.401 64 V N 3.225 123.257 119.914 0.196 0.000 2.409 64 V HA 0.045 4.167 4.120 0.003 0.000 0.291 64 V C -0.156 176.086 176.094 0.246 0.000 1.020 64 V CA -0.886 61.512 62.300 0.163 0.000 0.848 64 V CB 1.546 33.424 31.823 0.093 0.000 0.990 64 V HN 0.683 nan 8.190 nan 0.000 0.430 65 D N 3.802 124.384 120.400 0.303 0.000 2.525 65 D HA 0.321 4.963 4.640 0.003 0.000 0.235 65 D C 1.323 177.668 176.300 0.074 0.000 1.137 65 D CA 2.199 56.383 54.000 0.308 0.000 0.868 65 D CB 0.887 41.877 40.800 0.318 0.000 1.180 65 D HN 0.965 nan 8.370 nan 0.000 0.465 66 G N 1.391 110.101 108.800 -0.151 0.000 2.234 66 G HA2 -0.286 3.676 3.960 0.003 0.000 0.260 66 G HA3 -0.286 3.676 3.960 0.003 0.000 0.260 66 G C 0.917 175.674 174.900 -0.239 0.000 0.987 66 G CA 0.447 45.361 45.100 -0.311 0.000 0.625 66 G HN 0.510 nan 8.290 nan 0.000 0.532 67 V N 0.074 119.912 119.914 -0.126 0.000 2.870 67 V HA 0.145 4.267 4.120 0.003 0.000 0.232 67 V C 2.179 178.212 176.094 -0.101 0.000 1.161 67 V CA 1.718 63.978 62.300 -0.066 0.000 1.204 67 V CB -0.257 31.571 31.823 0.009 0.000 1.003 67 V HN 0.272 nan 8.190 nan 0.000 0.499 68 D N -1.498 118.880 120.400 -0.038 0.000 2.120 68 D HA 0.030 4.672 4.640 0.003 0.000 0.202 68 D C -0.050 176.040 176.300 -0.350 0.000 0.972 68 D CA 1.509 55.472 54.000 -0.061 0.000 0.837 68 D CB 0.415 41.328 40.800 0.188 0.000 0.989 68 D HN 0.368 nan 8.370 nan 0.000 0.469 69 Y N -1.422 118.639 120.300 -0.398 0.000 2.689 69 Y HA 0.234 4.786 4.550 0.003 0.000 0.333 69 Y C -0.175 175.265 175.900 -0.767 0.000 1.190 69 Y CA -1.011 56.684 58.100 -0.675 0.000 1.063 69 Y CB 1.506 39.323 38.460 -1.071 0.000 1.294 69 Y HN -0.122 nan 8.280 nan 0.000 0.466 70 H N 1.889 120.808 119.070 -0.251 0.000 2.641 70 H HA 0.275 4.833 4.556 0.003 0.000 0.295 70 H C -1.371 173.856 175.328 -0.169 0.000 1.070 70 H CA -0.513 55.456 56.048 -0.133 0.000 1.257 70 H CB 0.206 29.954 29.762 -0.024 0.000 1.393 70 H HN 0.339 nan 8.280 nan 0.000 0.464 71 F N 5.101 125.168 119.950 0.194 0.000 2.404 71 F HA 0.209 4.737 4.527 0.003 0.000 0.359 71 F C 1.105 176.968 175.800 0.105 0.000 1.134 71 F CA -0.495 57.571 58.000 0.110 0.000 1.160 71 F CB 0.200 39.229 39.000 0.048 0.000 1.186 71 F HN 0.383 nan 8.300 nan 0.000 0.526 72 I N -0.360 120.354 120.570 0.241 0.000 3.067 72 I HA 0.714 4.886 4.170 0.003 0.000 0.312 72 I C -1.006 175.199 176.117 0.147 0.000 1.073 72 I CA -1.258 60.153 61.300 0.185 0.000 1.016 72 I CB 2.219 40.327 38.000 0.181 0.000 1.227 72 I HN 0.335 nan 8.210 nan 0.000 0.456 73 D N 1.716 122.183 120.400 0.112 0.000 2.268 73 D HA 0.477 5.119 4.640 0.003 0.000 0.249 73 D C -2.289 174.058 176.300 0.079 0.000 1.008 73 D CA -2.298 51.746 54.000 0.073 0.000 0.939 73 D CB 1.330 42.159 40.800 0.049 0.000 1.170 73 D HN 0.250 nan 8.370 nan 0.000 0.468 74 P HA -0.164 nan 4.420 nan 0.000 0.215 74 P C 1.232 178.566 177.300 0.056 0.000 1.157 74 P CA 1.883 65.002 63.100 0.032 0.000 0.874 74 P CB -0.018 31.684 31.700 0.004 0.000 0.790 75 T N -0.696 113.880 114.554 0.037 0.000 2.635 75 T HA -0.217 4.135 4.350 0.003 0.000 0.267 75 T C 1.923 176.640 174.700 0.028 0.000 1.040 75 T CA 1.755 63.870 62.100 0.025 0.000 1.156 75 T CB -0.610 68.267 68.868 0.015 0.000 0.863 75 T HN 0.068 nan 8.240 nan 0.000 0.430 76 R N -0.298 120.226 120.500 0.041 0.000 2.096 76 R HA 0.007 4.349 4.340 0.003 0.000 0.235 76 R C 2.110 178.417 176.300 0.010 0.000 1.127 76 R CA 1.181 57.293 56.100 0.020 0.000 0.968 76 R CB -0.501 29.815 30.300 0.028 0.000 0.861 76 R HN 0.409 nan 8.270 nan 0.000 0.440 77 F N 0.660 120.561 119.950 -0.081 0.000 2.171 77 F HA -0.223 4.305 4.527 0.002 0.000 0.300 77 F C 2.373 178.050 175.800 -0.204 0.000 1.090 77 F CA 1.666 59.589 58.000 -0.128 0.000 1.293 77 F CB -0.027 38.906 39.000 -0.113 0.000 1.013 77 F HN 0.064 nan 8.300 nan 0.000 0.486 78 Q N 0.508 120.326 119.800 0.030 0.000 2.119 78 Q HA -0.207 4.135 4.340 0.003 0.000 0.201 78 Q C 2.087 178.011 176.000 -0.128 0.000 0.972 78 Q CA 1.763 57.516 55.803 -0.083 0.000 0.847 78 Q CB -0.309 28.403 28.738 -0.043 0.000 0.903 78 Q HN 0.524 nan 8.270 nan 0.000 0.433 79 Q N -0.339 119.402 119.800 -0.099 0.000 2.030 79 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 79 Q C 2.166 178.073 176.000 -0.156 0.000 0.986 79 Q CA 1.739 57.480 55.803 -0.102 0.000 0.843 79 Q CB -0.283 28.409 28.738 -0.075 0.000 0.904 79 Q HN 0.394 nan 8.270 nan 0.000 0.420 80 L N 0.348 121.434 121.223 -0.227 0.000 2.043 80 L HA -0.254 4.088 4.340 0.003 0.000 0.212 80 L C 2.388 179.076 176.870 -0.304 0.000 1.075 80 L CA 1.101 55.765 54.840 -0.293 0.000 0.752 80 L CB -0.544 41.254 42.059 -0.434 0.000 0.891 80 L HN 0.269 nan 8.230 nan 0.000 0.432 81 I N -0.101 120.233 120.570 -0.393 0.000 2.127 81 I HA -0.336 3.836 4.170 0.003 0.000 0.241 81 I C 2.130 178.158 176.117 -0.147 0.000 1.075 81 I CA 1.500 62.593 61.300 -0.344 0.000 1.334 81 I CB -0.435 37.259 38.000 -0.510 0.000 1.040 81 I HN 0.278 nan 8.210 nan 0.000 0.405 82 D N 0.285 120.610 120.400 -0.125 0.000 2.218 82 D HA -0.176 4.466 4.640 0.003 0.000 0.204 82 D C 2.041 178.311 176.300 -0.050 0.000 0.976 82 D CA 1.101 55.064 54.000 -0.062 0.000 0.853 82 D CB -0.218 40.549 40.800 -0.055 0.000 0.939 82 D HN 0.484 nan 8.370 nan 0.000 0.481 83 Q N -0.594 119.163 119.800 -0.072 0.000 2.403 83 Q HA 0.232 4.574 4.340 0.003 0.000 0.203 83 Q C 0.825 176.794 176.000 -0.051 0.000 0.932 83 Q CA 0.361 56.128 55.803 -0.059 0.000 0.945 83 Q CB 0.698 29.393 28.738 -0.071 0.000 1.045 83 Q HN 0.236 nan 8.270 nan 0.000 0.511 84 G N 1.489 110.261 108.800 -0.047 0.000 2.225 84 G HA2 -0.243 3.719 3.960 0.003 0.000 0.264 84 G HA3 -0.243 3.719 3.960 0.003 0.000 0.264 84 G C 0.316 175.190 174.900 -0.043 0.000 1.060 84 G CA 0.114 45.198 45.100 -0.027 0.000 0.833 84 G HN 0.306 nan 8.290 nan 0.000 0.498 85 E N -1.083 119.068 120.200 -0.081 0.000 2.481 85 E HA 0.191 4.543 4.350 0.003 0.000 0.198 85 E C 0.554 177.092 176.600 -0.103 0.000 1.027 85 E CA 0.006 56.348 56.400 -0.097 0.000 0.900 85 E CB 0.503 30.124 29.700 -0.131 0.000 0.993 85 E HN 0.360 nan 8.360 nan 0.000 0.482 86 L N 1.400 122.577 121.223 -0.076 0.000 2.313 86 L HA 0.302 4.643 4.340 0.003 0.000 0.283 86 L C 1.467 178.368 176.870 0.052 0.000 1.013 86 L CA -0.189 54.638 54.840 -0.021 0.000 0.816 86 L CB 1.529 43.590 42.059 0.003 0.000 1.236 86 L HN -0.012 nan 8.230 nan 0.000 0.419 87 L N 1.731 122.979 121.223 0.042 0.000 2.093 87 L HA -0.122 4.220 4.340 0.003 0.000 0.208 87 L C 0.263 177.173 176.870 0.067 0.000 1.085 87 L CA 1.030 55.895 54.840 0.041 0.000 0.755 87 L CB 0.003 42.075 42.059 0.020 0.000 0.904 87 L HN 0.720 nan 8.230 nan 0.000 0.435 88 E N -1.292 118.975 120.200 0.111 0.000 2.407 88 E HA 0.368 4.720 4.350 0.003 0.000 0.279 88 E C -1.396 175.368 176.600 0.273 0.000 1.012 88 E CA -0.976 55.493 56.400 0.116 0.000 0.800 88 E CB 0.794 30.513 29.700 0.032 0.000 1.276 88 E HN 0.125 nan 8.360 nan 0.000 0.452 89 W N 0.496 121.846 121.300 0.082 0.000 3.074 89 W HA 0.895 5.555 4.660 0.000 0.000 0.332 89 W C -1.805 174.777 176.519 0.105 0.000 1.253 89 W CA -0.841 56.599 57.345 0.158 0.000 1.180 89 W CB 0.706 30.342 29.460 0.293 0.000 1.445 89 W HN 1.019 nan 8.180 nan 0.000 0.573 90 A N 0.955 123.923 122.820 0.246 0.000 2.594 90 A HA 0.601 4.923 4.320 0.003 0.000 0.291 90 A C -0.888 176.783 177.584 0.144 0.000 1.105 90 A CA -0.790 51.242 52.037 -0.008 0.000 0.694 90 A CB 1.858 20.813 19.000 -0.075 0.000 1.291 90 A HN 0.485 nan 8.150 nan 0.000 0.410 91 E N 1.212 121.435 120.200 0.037 0.000 2.289 91 E HA 0.357 4.709 4.350 0.003 0.000 0.278 91 E C -0.633 175.885 176.600 -0.136 0.000 1.032 91 E CA -0.192 56.203 56.400 -0.008 0.000 0.854 91 E CB 1.023 30.733 29.700 0.016 0.000 1.046 91 E HN 0.413 nan 8.360 nan 0.000 0.409 92 I N 1.678 122.059 120.570 -0.315 0.000 2.412 92 I HA 0.140 4.312 4.170 0.003 0.000 0.296 92 I C 0.448 176.300 176.117 -0.441 0.000 0.987 92 I CA -0.639 60.361 61.300 -0.501 0.000 1.180 92 I CB 0.216 37.682 38.000 -0.890 0.000 1.340 92 I HN 0.696 nan 8.210 nan 0.000 0.455 93 H N 3.680 122.668 119.070 -0.136 0.000 2.604 93 H HA -0.165 4.393 4.556 0.003 0.000 0.321 93 H C 1.273 176.565 175.328 -0.060 0.000 1.132 93 H CA 0.435 56.438 56.048 -0.074 0.000 1.129 93 H CB -1.319 28.413 29.762 -0.049 0.000 1.526 93 H HN 1.159 nan 8.280 nan 0.000 0.415 94 G N -0.659 108.162 108.800 0.036 0.000 2.225 94 G HA2 -0.081 3.881 3.960 0.003 0.000 0.267 94 G HA3 -0.081 3.881 3.960 0.003 0.000 0.267 94 G C 1.094 175.998 174.900 0.007 0.000 1.024 94 G CA 1.086 46.198 45.100 0.019 0.000 0.784 94 G HN 1.815 nan 8.290 nan 0.000 0.507 95 G N -1.934 106.849 108.800 -0.028 0.000 2.131 95 G HA2 -0.065 3.897 3.960 0.003 0.000 0.223 95 G HA3 -0.065 3.897 3.960 0.003 0.000 0.223 95 G C 1.057 175.947 174.900 -0.016 0.000 0.990 95 G CA 0.839 45.924 45.100 -0.025 0.000 0.671 95 G HN 1.568 nan 8.290 nan 0.000 0.521 96 L N 0.723 121.939 121.223 -0.011 0.000 2.043 96 L HA 0.195 4.537 4.340 0.003 0.000 0.212 96 L C 1.217 178.138 176.870 0.085 0.000 1.075 96 L CA 3.218 58.090 54.840 0.053 0.000 0.752 96 L CB -0.277 41.865 42.059 0.139 0.000 0.891 96 L HN 0.976 nan 8.230 nan 0.000 0.432 97 H N -4.025 115.007 119.070 -0.063 0.000 2.950 97 H HA 0.713 5.271 4.556 0.003 0.000 0.272 97 H C -0.774 174.453 175.328 -0.168 0.000 1.495 97 H CA -1.364 54.610 56.048 -0.125 0.000 1.183 97 H CB 0.592 30.274 29.762 -0.132 0.000 1.867 97 H HN -0.072 nan 8.280 nan 0.000 0.597 98 R N 0.112 120.518 120.500 -0.156 0.000 2.807 98 R HA 0.794 5.136 4.340 0.003 0.000 0.276 98 R C -1.266 174.893 176.300 -0.235 0.000 0.979 98 R CA -1.067 54.852 56.100 -0.302 0.000 0.928 98 R CB 2.559 32.473 30.300 -0.644 0.000 1.191 98 R HN 0.665 nan 8.270 nan 0.000 0.471 99 S N -0.551 115.133 115.700 -0.027 0.000 2.564 99 S HA 0.892 5.363 4.470 0.003 0.000 0.274 99 S C -1.014 173.831 174.600 0.408 0.000 1.124 99 S CA -0.708 57.602 58.200 0.184 0.000 0.869 99 S CB 2.366 65.684 63.200 0.197 0.000 1.105 99 S HN 0.819 nan 8.310 nan 0.000 0.472 100 G N 0.350 109.431 108.800 0.467 0.000 2.506 100 G HA2 0.526 4.487 3.960 0.003 0.000 0.292 100 G HA3 0.526 4.487 3.960 0.003 0.000 0.292 100 G C -1.632 173.403 174.900 0.224 0.000 1.425 100 G CA -0.521 44.815 45.100 0.392 0.000 0.788 100 G HN 0.567 nan 8.290 nan 0.000 0.490 101 T N 1.288 115.928 114.554 0.143 0.000 2.767 101 T HA 0.522 4.873 4.350 0.003 0.000 0.288 101 T C 0.309 175.026 174.700 0.029 0.000 0.963 101 T CA -0.129 62.006 62.100 0.057 0.000 1.019 101 T CB 0.847 69.731 68.868 0.026 0.000 0.923 101 T HN 0.362 nan 8.240 nan 0.000 0.468 102 L N 2.604 123.826 121.223 -0.001 0.000 2.326 102 L HA 0.406 4.747 4.340 0.003 0.000 0.278 102 L C 1.608 178.459 176.870 -0.031 0.000 1.092 102 L CA -0.623 54.188 54.840 -0.047 0.000 0.810 102 L CB 0.869 42.876 42.059 -0.087 0.000 1.153 102 L HN 0.805 nan 8.230 nan 0.000 0.439 103 A N 2.370 125.166 122.820 -0.040 0.000 1.898 103 A HA -0.129 4.192 4.320 0.003 0.000 0.216 103 A C 1.976 179.544 177.584 -0.027 0.000 1.181 103 A CA 1.145 53.166 52.037 -0.025 0.000 0.620 103 A CB -0.237 18.747 19.000 -0.027 0.000 0.819 103 A HN 0.882 nan 8.150 nan 0.000 0.442 104 Q N -0.825 118.948 119.800 -0.045 0.000 2.049 104 Q HA -0.092 4.250 4.340 0.003 0.000 0.198 104 Q C -0.383 175.595 176.000 -0.037 0.000 0.971 104 Q CA 1.614 57.389 55.803 -0.045 0.000 0.833 104 Q CB -1.070 27.630 28.738 -0.063 0.000 0.896 104 Q HN 0.470 nan 8.270 nan 0.000 0.434 105 P HA -0.128 nan 4.420 nan 0.000 0.216 105 P C 1.575 178.878 177.300 0.006 0.000 1.150 105 P CA 1.081 64.173 63.100 -0.013 0.000 0.837 105 P CB -0.045 31.686 31.700 0.053 0.000 0.786 106 V N -0.081 119.856 119.914 0.037 0.000 2.307 106 V HA -0.217 3.905 4.120 0.003 0.000 0.245 106 V C 2.501 178.607 176.094 0.020 0.000 1.045 106 V CA 1.782 64.115 62.300 0.055 0.000 1.024 106 V CB -0.935 30.913 31.823 0.041 0.000 0.651 106 V HN 0.067 nan 8.190 nan 0.000 0.449 107 R N -0.017 120.483 120.500 0.001 0.000 2.092 107 R HA -0.058 4.284 4.340 0.003 0.000 0.231 107 R C 2.400 178.690 176.300 -0.016 0.000 1.119 107 R CA 1.350 57.447 56.100 -0.006 0.000 0.970 107 R CB -0.495 29.798 30.300 -0.012 0.000 0.864 107 R HN 0.538 nan 8.270 nan 0.000 0.440 108 A N 1.261 124.064 122.820 -0.029 0.000 1.897 108 A HA -0.041 4.280 4.320 0.003 0.000 0.215 108 A C 2.367 179.921 177.584 -0.051 0.000 1.181 108 A CA 1.446 53.459 52.037 -0.040 0.000 0.620 108 A CB -0.561 18.408 19.000 -0.051 0.000 0.821 108 A HN 0.362 nan 8.150 nan 0.000 0.443 109 A N 0.131 122.908 122.820 -0.073 0.000 1.865 109 A HA 0.096 4.418 4.320 0.003 0.000 0.217 109 A C 2.542 180.112 177.584 -0.024 0.000 1.191 109 A CA 2.383 54.370 52.037 -0.083 0.000 0.623 109 A CB -1.196 17.728 19.000 -0.128 0.000 0.826 109 A HN 1.118 nan 8.150 nan 0.000 0.444 110 A N -0.246 122.574 122.820 -0.000 0.000 1.908 110 A HA 0.097 4.418 4.320 0.003 0.000 0.218 110 A C 2.472 180.057 177.584 0.001 0.000 1.181 110 A CA 2.313 54.356 52.037 0.010 0.000 0.627 110 A CB -1.020 17.990 19.000 0.017 0.000 0.818 110 A HN 1.185 nan 8.150 nan 0.000 0.445 111 A N -1.390 121.425 122.820 -0.007 0.000 2.067 111 A HA 0.001 4.323 4.320 0.003 0.000 0.219 111 A C 2.088 179.666 177.584 -0.010 0.000 1.158 111 A CA 1.926 53.958 52.037 -0.008 0.000 0.661 111 A CB -0.884 18.108 19.000 -0.012 0.000 0.801 111 A HN 0.418 nan 8.150 nan 0.000 0.452 112 T N -1.064 113.481 114.554 -0.015 0.000 3.088 112 T HA 0.324 4.675 4.350 0.003 0.000 0.259 112 T C 1.442 176.139 174.700 -0.006 0.000 1.122 112 T CA 1.143 63.234 62.100 -0.015 0.000 1.095 112 T CB 0.016 68.867 68.868 -0.027 0.000 0.930 112 T HN 1.357 nan 8.240 nan 0.000 0.508 113 G N 1.157 109.956 108.800 -0.001 0.000 2.176 113 G HA2 -0.213 3.749 3.960 0.003 0.000 0.232 113 G HA3 -0.213 3.749 3.960 0.003 0.000 0.232 113 G C 0.261 175.169 174.900 0.013 0.000 0.986 113 G CA 0.060 45.164 45.100 0.007 0.000 0.643 113 G HN 0.772 nan 8.290 nan 0.000 0.522 114 V N 1.184 121.105 119.914 0.013 0.000 2.509 114 V HA 0.782 4.904 4.120 0.003 0.000 0.284 114 V C -1.889 174.236 176.094 0.052 0.000 1.047 114 V CA -1.857 60.462 62.300 0.030 0.000 0.952 114 V CB 1.492 33.330 31.823 0.025 0.000 0.988 114 V HN 0.130 nan 8.190 nan 0.000 0.469 115 P HA 0.300 nan 4.420 nan 0.000 0.275 115 P C -1.002 176.364 177.300 0.109 0.000 1.228 115 P CA -0.082 63.061 63.100 0.071 0.000 0.786 115 P CB 1.289 33.025 31.700 0.059 0.000 0.927 116 V N 3.532 123.508 119.914 0.103 0.000 2.588 116 V HA 0.328 4.450 4.120 0.003 0.000 0.304 116 V C -0.126 176.022 176.094 0.090 0.000 1.042 116 V CA -0.721 61.652 62.300 0.122 0.000 0.877 116 V CB 1.760 33.661 31.823 0.129 0.000 0.996 116 V HN 0.388 nan 8.190 nan 0.000 0.425 117 L N 6.441 127.723 121.223 0.099 0.000 2.313 117 L HA 0.691 5.033 4.340 0.003 0.000 0.283 117 L C -0.692 176.213 176.870 0.059 0.000 1.013 117 L CA 0.110 55.027 54.840 0.130 0.000 0.816 117 L CB 1.268 43.466 42.059 0.231 0.000 1.236 117 L HN 0.558 nan 8.230 nan 0.000 0.419 118 I N 4.520 125.107 120.570 0.029 0.000 2.378 118 I HA 0.414 4.586 4.170 0.003 0.000 0.291 118 I C -0.283 175.860 176.117 0.043 0.000 0.992 118 I CA -0.476 60.788 61.300 -0.060 0.000 1.154 118 I CB 1.684 39.657 38.000 -0.046 0.000 1.315 118 I HN 0.552 nan 8.210 nan 0.000 0.448 119 E N 7.235 127.461 120.200 0.045 0.000 2.129 119 E HA 0.589 4.941 4.350 0.003 0.000 0.268 119 E C -1.494 175.142 176.600 0.060 0.000 0.900 119 E CA -0.455 56.024 56.400 0.131 0.000 0.755 119 E CB 1.840 31.727 29.700 0.312 0.000 1.117 119 E HN 0.490 nan 8.360 nan 0.000 0.410 120 V N 0.675 120.626 119.914 0.062 0.000 3.159 120 V HA 0.409 4.531 4.120 0.003 0.000 0.308 120 V C -0.343 175.786 176.094 0.059 0.000 1.190 120 V CA -1.285 61.046 62.300 0.053 0.000 1.037 120 V CB 1.584 33.435 31.823 0.047 0.000 1.060 120 V HN 0.703 nan 8.190 nan 0.000 0.437 121 D N 0.624 121.055 120.400 0.052 0.000 2.363 121 D HA 0.147 4.789 4.640 0.003 0.000 0.240 121 D C 1.091 177.446 176.300 0.092 0.000 1.236 121 D CA -0.172 53.859 54.000 0.052 0.000 0.927 121 D CB 0.644 41.468 40.800 0.039 0.000 1.150 121 D HN 0.503 nan 8.370 nan 0.000 0.458 122 L N 0.297 121.591 121.223 0.118 0.000 2.079 122 L HA -0.179 4.162 4.340 0.003 0.000 0.210 122 L C 2.566 179.532 176.870 0.160 0.000 1.081 122 L CA 1.785 56.760 54.840 0.226 0.000 0.752 122 L CB -0.659 41.544 42.059 0.240 0.000 0.896 122 L HN 0.635 nan 8.230 nan 0.000 0.433 123 A N 0.261 123.129 122.820 0.080 0.000 1.898 123 A HA -0.104 4.218 4.320 0.003 0.000 0.216 123 A C 2.424 180.007 177.584 -0.003 0.000 1.181 123 A CA 1.618 53.669 52.037 0.024 0.000 0.620 123 A CB -1.228 17.765 19.000 -0.011 0.000 0.819 123 A HN 0.435 nan 8.150 nan 0.000 0.442 124 G N -0.520 108.286 108.800 0.010 0.000 2.422 124 G HA2 0.001 3.963 3.960 0.003 0.000 0.218 124 G HA3 0.001 3.963 3.960 0.003 0.000 0.218 124 G C 1.690 176.594 174.900 0.008 0.000 1.146 124 G CA 1.434 46.537 45.100 0.005 0.000 0.769 124 G HN 0.773 nan 8.290 nan 0.000 0.547 125 A N 0.621 123.464 122.820 0.038 0.000 1.897 125 A HA 0.088 4.410 4.320 0.003 0.000 0.215 125 A C 2.410 179.926 177.584 -0.112 0.000 1.181 125 A CA 1.399 53.440 52.037 0.007 0.000 0.620 125 A CB -0.369 18.712 19.000 0.134 0.000 0.821 125 A HN 0.315 nan 8.150 nan 0.000 0.443 126 R N -0.471 119.963 120.500 -0.110 0.000 2.096 126 R HA -0.177 4.164 4.340 0.003 0.000 0.240 126 R C 2.487 178.730 176.300 -0.095 0.000 1.139 126 R CA 1.432 57.450 56.100 -0.136 0.000 0.952 126 R CB -0.512 29.743 30.300 -0.075 0.000 0.854 126 R HN 0.521 nan 8.270 nan 0.000 0.436 127 A N 1.099 123.879 122.820 -0.067 0.000 1.902 127 A HA -0.148 4.173 4.320 0.003 0.000 0.217 127 A C 2.148 179.707 177.584 -0.041 0.000 1.181 127 A CA 1.288 53.291 52.037 -0.056 0.000 0.623 127 A CB -0.506 18.455 19.000 -0.065 0.000 0.818 127 A HN 0.223 nan 8.150 nan 0.000 0.443 128 I N -0.839 119.709 120.570 -0.037 0.000 2.361 128 I HA -0.230 3.942 4.170 0.003 0.000 0.251 128 I C 2.423 178.516 176.117 -0.041 0.000 1.133 128 I CA 1.613 62.897 61.300 -0.027 0.000 1.413 128 I CB -0.135 37.855 38.000 -0.016 0.000 1.073 128 I HN 0.198 nan 8.210 nan 0.000 0.424 129 K N 1.472 121.829 120.400 -0.072 0.000 2.148 129 K HA -0.140 4.182 4.320 0.003 0.000 0.204 129 K C 1.885 178.453 176.600 -0.053 0.000 1.050 129 K CA 1.470 57.711 56.287 -0.077 0.000 0.942 129 K CB -0.011 32.413 32.500 -0.125 0.000 0.724 129 K HN 0.212 nan 8.250 nan 0.000 0.446 130 K N -0.931 119.441 120.400 -0.047 0.000 2.031 130 K HA -0.045 4.276 4.320 0.003 0.000 0.205 130 K C 1.971 178.560 176.600 -0.019 0.000 1.049 130 K CA 1.724 57.992 56.287 -0.032 0.000 0.939 130 K CB -0.130 32.352 32.500 -0.030 0.000 0.717 130 K HN 0.365 nan 8.250 nan 0.000 0.438 131 T N -1.233 113.313 114.554 -0.014 0.000 3.014 131 T HA 0.032 4.384 4.350 0.003 0.000 0.263 131 T C 1.043 175.739 174.700 -0.007 0.000 1.078 131 T CA 0.432 62.529 62.100 -0.004 0.000 1.135 131 T CB 0.144 69.016 68.868 0.006 0.000 0.895 131 T HN 0.034 nan 8.240 nan 0.000 0.480 132 M N 1.648 121.241 119.600 -0.011 0.000 1.962 132 M HA 0.350 4.832 4.480 0.003 0.000 0.227 132 M C -2.622 173.671 176.300 -0.013 0.000 0.890 132 M CA -2.147 53.148 55.300 -0.009 0.000 0.843 132 M CB 1.800 34.398 32.600 -0.004 0.000 1.894 132 M HN -0.153 nan 8.290 nan 0.000 0.359 133 P HA -0.167 nan 4.420 nan 0.000 0.220 133 P C 0.971 178.264 177.300 -0.011 0.000 1.148 133 P CA 1.135 64.225 63.100 -0.018 0.000 0.803 133 P CB -0.069 31.621 31.700 -0.016 0.000 0.782 134 E N 0.167 120.364 120.200 -0.005 0.000 2.418 134 E HA -0.022 4.330 4.350 0.003 0.000 0.197 134 E C 0.672 177.277 176.600 0.007 0.000 1.026 134 E CA 0.139 56.540 56.400 0.002 0.000 0.862 134 E CB -0.772 28.930 29.700 0.003 0.000 0.799 134 E HN 0.047 nan 8.360 nan 0.000 0.518 135 A N 1.476 124.299 122.820 0.005 0.000 2.531 135 A HA 0.255 4.577 4.320 0.003 0.000 0.236 135 A C 0.148 177.742 177.584 0.016 0.000 1.062 135 A CA -0.278 51.766 52.037 0.012 0.000 0.760 135 A CB 0.545 19.549 19.000 0.006 0.000 0.995 135 A HN 0.098 nan 8.150 nan 0.000 0.501 136 V N 3.273 123.207 119.914 0.032 0.000 2.350 136 V HA 0.385 4.507 4.120 0.003 0.000 0.276 136 V C 0.692 176.830 176.094 0.074 0.000 1.028 136 V CA -0.022 62.307 62.300 0.047 0.000 0.860 136 V CB 1.002 32.857 31.823 0.053 0.000 0.990 136 V HN 1.026 nan 8.190 nan 0.000 0.453 137 T N 2.680 117.285 114.554 0.085 0.000 2.806 137 T HA 0.716 5.068 4.350 0.003 0.000 0.290 137 T C -0.536 174.360 174.700 0.327 0.000 0.966 137 T CA -0.627 61.576 62.100 0.172 0.000 1.060 137 T CB 1.452 70.313 68.868 -0.011 0.000 0.927 137 T HN 0.299 nan 8.240 nan 0.000 0.485 138 V N 4.004 124.144 119.914 0.376 0.000 2.531 138 V HA 0.483 4.604 4.120 0.003 0.000 0.301 138 V C -0.879 175.355 176.094 0.233 0.000 1.034 138 V CA -1.083 61.387 62.300 0.282 0.000 0.865 138 V CB 1.593 33.506 31.823 0.151 0.000 0.995 138 V HN 0.964 nan 8.190 nan 0.000 0.424 139 F N 5.458 125.345 119.950 -0.106 0.000 2.404 139 F HA 0.635 5.163 4.527 0.002 0.000 0.354 139 F C -0.296 175.400 175.800 -0.174 0.000 1.122 139 F CA -0.689 57.077 58.000 -0.390 0.000 1.080 139 F CB 1.384 39.967 39.000 -0.696 0.000 1.131 139 F HN 0.445 nan 8.300 nan 0.000 0.471 140 L N 7.143 128.194 121.223 -0.286 0.000 2.282 140 L HA 0.584 4.925 4.340 0.003 0.000 0.287 140 L C -0.265 176.503 176.870 -0.170 0.000 1.075 140 L CA 0.000 54.748 54.840 -0.154 0.000 0.839 140 L CB -0.129 41.831 42.059 -0.166 0.000 1.219 140 L HN 0.660 nan 8.230 nan 0.000 0.434 141 A N 7.557 130.432 122.820 0.092 0.000 2.293 141 A HA 0.852 5.173 4.320 0.003 0.000 0.302 141 A C -2.518 175.112 177.584 0.076 0.000 1.119 141 A CA -1.412 50.737 52.037 0.187 0.000 0.823 141 A CB 0.125 19.286 19.000 0.268 0.000 1.097 141 A HN 0.592 nan 8.150 nan 0.000 0.491 142 P HA 0.234 nan 4.420 nan 0.000 0.276 142 P C -2.201 175.125 177.300 0.045 0.000 1.252 142 P CA -1.322 61.798 63.100 0.032 0.000 0.802 142 P CB 0.394 32.105 31.700 0.018 0.000 1.035 143 P HA -0.031 nan 4.420 nan 0.000 0.225 143 P C 0.203 177.527 177.300 0.041 0.000 1.156 143 P CA 1.019 64.135 63.100 0.027 0.000 0.787 143 P CB 0.182 31.888 31.700 0.010 0.000 0.802 144 S N -3.289 112.437 115.700 0.044 0.000 2.611 144 S HA 0.151 4.623 4.470 0.003 0.000 0.268 144 S C 0.292 174.957 174.600 0.109 0.000 1.156 144 S CA -0.958 57.292 58.200 0.084 0.000 0.817 144 S CB 0.113 63.352 63.200 0.065 0.000 1.122 144 S HN 0.131 nan 8.310 nan 0.000 0.466 145 W N 1.323 122.629 121.300 0.011 0.000 2.335 145 W HA -0.188 4.473 4.660 0.003 0.000 0.311 145 W C 1.549 178.073 176.519 0.008 0.000 1.213 145 W CA 2.248 59.600 57.345 0.011 0.000 1.274 145 W CB -0.382 29.083 29.460 0.008 0.000 1.148 145 W HN 0.921 nan 8.180 nan 0.000 0.498 146 Q N 0.016 119.746 119.800 -0.116 0.000 2.124 146 Q HA -0.243 4.098 4.340 0.003 0.000 0.202 146 Q C 2.108 177.965 176.000 -0.237 0.000 0.977 146 Q CA 1.914 57.594 55.803 -0.206 0.000 0.850 146 Q CB -0.560 28.168 28.738 -0.017 0.000 0.901 146 Q HN 0.305 nan 8.270 nan 0.000 0.429 147 D N 0.345 120.648 120.400 -0.163 0.000 2.087 147 D HA -0.189 4.452 4.640 0.003 0.000 0.192 147 D C 1.927 178.101 176.300 -0.210 0.000 0.993 147 D CA 0.983 54.899 54.000 -0.141 0.000 0.828 147 D CB 0.112 40.866 40.800 -0.077 0.000 0.968 147 D HN 0.145 nan 8.370 nan 0.000 0.448 148 L N 1.455 122.512 121.223 -0.276 0.000 1.989 148 L HA -0.189 4.153 4.340 0.003 0.000 0.211 148 L C 2.629 179.221 176.870 -0.463 0.000 1.071 148 L CA 1.874 56.516 54.840 -0.331 0.000 0.749 148 L CB -1.274 40.588 42.059 -0.328 0.000 0.890 148 L HN 0.150 nan 8.230 nan 0.000 0.431 149 Q N -0.985 118.350 119.800 -0.775 0.000 2.112 149 Q HA -0.249 4.093 4.340 0.003 0.000 0.206 149 Q C 2.078 177.895 176.000 -0.306 0.000 0.987 149 Q CA 2.099 57.521 55.803 -0.635 0.000 0.858 149 Q CB -0.198 28.091 28.738 -0.748 0.000 0.905 149 Q HN 0.646 nan 8.270 nan 0.000 0.420 150 A N 0.814 123.485 122.820 -0.248 0.000 1.902 150 A HA -0.185 4.136 4.320 0.003 0.000 0.217 150 A C 2.043 179.555 177.584 -0.120 0.000 1.181 150 A CA 1.486 53.436 52.037 -0.145 0.000 0.623 150 A CB -0.454 18.477 19.000 -0.114 0.000 0.818 150 A HN 0.371 nan 8.150 nan 0.000 0.443 151 R N -0.708 119.710 120.500 -0.136 0.000 2.115 151 R HA 0.030 4.372 4.340 0.003 0.000 0.230 151 R C 1.911 178.156 176.300 -0.092 0.000 1.111 151 R CA 1.257 57.296 56.100 -0.102 0.000 0.976 151 R CB -0.364 29.876 30.300 -0.100 0.000 0.870 151 R HN 0.514 nan 8.270 nan 0.000 0.445 152 L N 0.031 121.184 121.223 -0.116 0.000 2.179 152 L HA -0.064 4.277 4.340 0.003 0.000 0.208 152 L C 2.169 179.004 176.870 -0.058 0.000 1.096 152 L CA 0.815 55.605 54.840 -0.084 0.000 0.779 152 L CB -0.219 41.781 42.059 -0.098 0.000 0.922 152 L HN 0.156 nan 8.230 nan 0.000 0.443 153 I N -0.457 120.073 120.570 -0.067 0.000 2.252 153 I HA -0.131 4.041 4.170 0.003 0.000 0.245 153 I C 1.931 178.026 176.117 -0.037 0.000 1.102 153 I CA 0.922 62.197 61.300 -0.042 0.000 1.385 153 I CB -0.870 37.104 38.000 -0.043 0.000 1.064 153 I HN 0.412 nan 8.210 nan 0.000 0.414 154 G N 1.194 109.967 108.800 -0.046 0.000 2.634 154 G HA2 -0.353 3.609 3.960 0.003 0.000 0.309 154 G HA3 -0.353 3.609 3.960 0.003 0.000 0.309 154 G C 0.883 175.766 174.900 -0.028 0.000 1.265 154 G CA 0.412 45.490 45.100 -0.037 0.000 0.998 154 G HN 0.239 nan 8.290 nan 0.000 0.551 155 R N 2.284 122.771 120.500 -0.022 0.000 2.313 155 R HA 0.222 4.564 4.340 0.003 0.000 0.199 155 R C 2.004 178.296 176.300 -0.013 0.000 0.958 155 R CA 1.373 57.463 56.100 -0.017 0.000 1.047 155 R CB -0.683 29.609 30.300 -0.014 0.000 0.955 155 R HN 2.125 nan 8.270 nan 0.000 0.481 156 G N 1.462 110.254 108.800 -0.014 0.000 2.198 156 G HA2 -0.298 3.664 3.960 0.003 0.000 0.257 156 G HA3 -0.298 3.664 3.960 0.003 0.000 0.257 156 G C 0.697 175.593 174.900 -0.006 0.000 1.042 156 G CA 0.867 45.961 45.100 -0.009 0.000 0.791 156 G HN 0.416 nan 8.290 nan 0.000 0.502 157 T N -3.120 111.430 114.554 -0.007 0.000 3.107 157 T HA 0.411 4.762 4.350 0.003 0.000 0.249 157 T C 0.614 175.312 174.700 -0.003 0.000 1.096 157 T CA 0.769 62.866 62.100 -0.005 0.000 1.012 157 T CB 0.714 69.579 68.868 -0.006 0.000 0.977 157 T HN 0.553 nan 8.240 nan 0.000 0.527 158 E N 2.186 122.385 120.200 -0.003 0.000 2.212 158 E HA 0.441 4.793 4.350 0.003 0.000 0.270 158 E C 0.104 176.705 176.600 0.002 0.000 0.956 158 E CA -0.768 55.632 56.400 -0.000 0.000 0.825 158 E CB 1.464 31.164 29.700 -0.000 0.000 1.167 158 E HN 0.413 nan 8.360 nan 0.000 0.400 159 T N -1.001 113.555 114.554 0.004 0.000 2.802 159 T HA 0.180 4.531 4.350 0.003 0.000 0.305 159 T C 1.244 175.949 174.700 0.009 0.000 1.053 159 T CA -0.089 62.014 62.100 0.006 0.000 1.058 159 T CB 1.215 70.086 68.868 0.006 0.000 0.988 159 T HN 0.526 nan 8.240 nan 0.000 0.539 160 A N 1.306 124.132 122.820 0.010 0.000 1.917 160 A HA -0.142 4.180 4.320 0.003 0.000 0.219 160 A C 2.053 179.647 177.584 0.018 0.000 1.182 160 A CA 1.964 54.010 52.037 0.015 0.000 0.633 160 A CB -1.052 17.956 19.000 0.014 0.000 0.819 160 A HN 0.911 nan 8.150 nan 0.000 0.448 161 D N -0.542 119.867 120.400 0.015 0.000 2.117 161 D HA -0.080 4.562 4.640 0.003 0.000 0.198 161 D C 2.072 178.383 176.300 0.019 0.000 0.982 161 D CA 1.352 55.362 54.000 0.017 0.000 0.828 161 D CB -0.403 40.404 40.800 0.013 0.000 0.967 161 D HN 0.222 nan 8.370 nan 0.000 0.464 162 V N 1.055 120.979 119.914 0.016 0.000 2.307 162 V HA -0.193 3.929 4.120 0.003 0.000 0.245 162 V C 2.499 178.606 176.094 0.021 0.000 1.045 162 V CA 1.057 63.367 62.300 0.017 0.000 1.024 162 V CB -0.317 31.513 31.823 0.011 0.000 0.651 162 V HN 0.188 nan 8.190 nan 0.000 0.449 163 I N -0.249 120.334 120.570 0.020 0.000 2.226 163 I HA -0.289 3.883 4.170 0.003 0.000 0.245 163 I C 2.658 178.801 176.117 0.042 0.000 1.100 163 I CA 1.650 62.965 61.300 0.024 0.000 1.374 163 I CB -0.360 37.651 38.000 0.019 0.000 1.057 163 I HN 0.340 nan 8.210 nan 0.000 0.413 164 Q N 1.334 121.160 119.800 0.043 0.000 2.061 164 Q HA -0.246 4.095 4.340 0.003 0.000 0.204 164 Q C 2.256 178.291 176.000 0.059 0.000 0.984 164 Q CA 1.786 57.622 55.803 0.055 0.000 0.846 164 Q CB -0.332 28.431 28.738 0.042 0.000 0.902 164 Q HN 0.285 nan 8.270 nan 0.000 0.421 165 R N -0.398 120.129 120.500 0.045 0.000 2.091 165 R HA -0.131 4.211 4.340 0.003 0.000 0.238 165 R C 2.208 178.541 176.300 0.056 0.000 1.136 165 R CA 1.622 57.748 56.100 0.044 0.000 0.959 165 R CB -0.089 30.230 30.300 0.032 0.000 0.856 165 R HN 0.223 nan 8.270 nan 0.000 0.437 166 R N 0.187 120.719 120.500 0.054 0.000 2.075 166 R HA -0.080 4.262 4.340 0.003 0.000 0.232 166 R C 2.417 178.780 176.300 0.104 0.000 1.126 166 R CA 1.447 57.583 56.100 0.060 0.000 0.963 166 R CB -0.311 30.010 30.300 0.035 0.000 0.858 166 R HN 0.289 nan 8.270 nan 0.000 0.435 167 L N 0.568 121.871 121.223 0.133 0.000 2.056 167 L HA -0.175 4.166 4.340 0.003 0.000 0.207 167 L C 1.783 178.804 176.870 0.252 0.000 1.078 167 L CA 1.064 56.063 54.840 0.265 0.000 0.749 167 L CB -0.509 41.720 42.059 0.284 0.000 0.901 167 L HN 0.122 nan 8.230 nan 0.000 0.433 168 D N -0.322 120.160 120.400 0.136 0.000 2.117 168 D HA -0.144 4.497 4.640 0.003 0.000 0.197 168 D C 2.187 178.539 176.300 0.087 0.000 0.987 168 D CA 1.633 55.683 54.000 0.083 0.000 0.829 168 D CB -0.160 40.671 40.800 0.052 0.000 0.961 168 D HN 0.248 nan 8.370 nan 0.000 0.460 169 T N 0.690 115.301 114.554 0.095 0.000 2.746 169 T HA -0.094 4.258 4.350 0.003 0.000 0.267 169 T C 2.020 176.790 174.700 0.117 0.000 1.039 169 T CA 1.448 63.600 62.100 0.086 0.000 1.142 169 T CB -0.242 68.669 68.868 0.071 0.000 0.866 169 T HN 0.186 nan 8.240 nan 0.000 0.444 170 A N 1.737 124.659 122.820 0.170 0.000 1.902 170 A HA -0.106 4.215 4.320 0.003 0.000 0.217 170 A C 2.392 180.131 177.584 0.258 0.000 1.181 170 A CA 1.265 53.443 52.037 0.235 0.000 0.623 170 A CB -0.453 18.732 19.000 0.308 0.000 0.818 170 A HN 0.358 nan 8.150 nan 0.000 0.443 171 R N -0.736 119.880 120.500 0.193 0.000 2.081 171 R HA -0.056 4.286 4.340 0.003 0.000 0.235 171 R C 2.025 178.340 176.300 0.024 0.000 1.131 171 R CA 1.561 57.673 56.100 0.019 0.000 0.960 171 R CB -0.516 29.696 30.300 -0.145 0.000 0.856 171 R HN 0.583 nan 8.270 nan 0.000 0.436 172 I N 0.920 121.515 120.570 0.042 0.000 2.163 172 I HA -0.281 3.891 4.170 0.003 0.000 0.243 172 I C 2.166 178.326 176.117 0.071 0.000 1.085 172 I CA 1.554 62.878 61.300 0.041 0.000 1.347 172 I CB -0.223 37.802 38.000 0.043 0.000 1.044 172 I HN 0.215 nan 8.210 nan 0.000 0.408 173 E N 0.549 120.818 120.200 0.115 0.000 2.072 173 E HA -0.179 4.173 4.350 0.003 0.000 0.191 173 E C 2.353 179.079 176.600 0.210 0.000 0.985 173 E CA 1.058 57.561 56.400 0.173 0.000 0.801 173 E CB -0.120 29.687 29.700 0.177 0.000 0.750 173 E HN 0.446 nan 8.360 nan 0.000 0.452 174 L N 0.681 122.021 121.223 0.196 0.000 2.042 174 L HA -0.177 4.164 4.340 0.003 0.000 0.210 174 L C 2.503 179.339 176.870 -0.057 0.000 1.076 174 L CA 0.952 55.866 54.840 0.124 0.000 0.749 174 L CB -0.456 41.702 42.059 0.165 0.000 0.893 174 L HN 0.142 nan 8.230 nan 0.000 0.432 175 A N -0.327 122.478 122.820 -0.025 0.000 2.178 175 A HA 0.028 4.350 4.320 0.003 0.000 0.218 175 A C 1.727 179.272 177.584 -0.065 0.000 1.157 175 A CA 1.522 53.527 52.037 -0.054 0.000 0.689 175 A CB -0.461 18.517 19.000 -0.036 0.000 0.787 175 A HN 0.404 nan 8.150 nan 0.000 0.465 176 A N -0.341 122.437 122.820 -0.070 0.000 2.643 176 A HA 0.353 4.674 4.320 0.003 0.000 0.295 176 A C 1.253 178.769 177.584 -0.114 0.000 1.065 176 A CA 0.363 52.376 52.037 -0.039 0.000 0.986 176 A CB -0.326 18.703 19.000 0.049 0.000 1.212 176 A HN 0.612 nan 8.150 nan 0.000 0.516 177 Q N -0.929 118.600 119.800 -0.452 0.000 2.364 177 Q HA -0.041 4.301 4.340 0.003 0.000 0.207 177 Q C 1.463 177.301 176.000 -0.270 0.000 0.970 177 Q CA 1.306 56.585 55.803 -0.874 0.000 0.888 177 Q CB -0.446 27.374 28.738 -1.530 0.000 0.951 177 Q HN 0.426 nan 8.270 nan 0.000 0.469 178 G N 1.788 110.515 108.800 -0.122 0.000 2.470 178 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 178 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 178 G C 0.820 175.761 174.900 0.068 0.000 1.121 178 G CA 0.818 45.906 45.100 -0.020 0.000 0.766 178 G HN 0.354 nan 8.290 nan 0.000 0.553 179 D N 0.017 120.500 120.400 0.138 0.000 2.310 179 D HA -0.002 4.640 4.640 0.003 0.000 0.212 179 D C 0.379 176.712 176.300 0.054 0.000 0.965 179 D CA 0.334 54.389 54.000 0.091 0.000 0.879 179 D CB -0.050 40.782 40.800 0.054 0.000 0.921 179 D HN 0.240 nan 8.370 nan 0.000 0.510 180 F N 1.292 121.240 119.950 -0.003 0.000 2.370 180 F HA 0.140 4.669 4.527 0.003 0.000 0.324 180 F C 1.724 177.539 175.800 0.024 0.000 1.116 180 F CA -0.951 57.072 58.000 0.039 0.000 1.123 180 F CB 0.800 39.861 39.000 0.102 0.000 1.238 180 F HN -0.300 nan 8.300 nan 0.000 0.536 181 D N 0.412 120.915 120.400 0.171 0.000 2.144 181 D HA -0.068 4.574 4.640 0.003 0.000 0.200 181 D C 0.371 176.746 176.300 0.125 0.000 0.978 181 D CA 1.535 55.600 54.000 0.109 0.000 0.833 181 D CB 0.230 41.075 40.800 0.074 0.000 0.961 181 D HN 0.238 nan 8.370 nan 0.000 0.470 182 K N 0.386 120.891 120.400 0.175 0.000 2.464 182 K HA 0.475 4.797 4.320 0.003 0.000 0.253 182 K C -1.056 175.635 176.600 0.152 0.000 0.933 182 K CA -0.718 55.650 56.287 0.133 0.000 0.801 182 K CB 3.482 36.048 32.500 0.111 0.000 1.271 182 K HN -0.255 nan 8.250 nan 0.000 0.430 183 V N 2.524 122.499 119.914 0.102 0.000 2.378 183 V HA 0.301 4.423 4.120 0.003 0.000 0.288 183 V C -0.385 175.761 176.094 0.086 0.000 1.016 183 V CA -0.922 61.440 62.300 0.103 0.000 0.840 183 V CB 1.815 33.668 31.823 0.051 0.000 0.994 183 V HN 0.412 nan 8.190 nan 0.000 0.431 184 V N 6.205 126.172 119.914 0.089 0.000 2.370 184 V HA 0.348 4.469 4.120 0.003 0.000 0.279 184 V C 0.073 176.201 176.094 0.056 0.000 1.029 184 V CA -0.562 61.773 62.300 0.057 0.000 0.870 184 V CB 1.889 33.736 31.823 0.041 0.000 0.984 184 V HN 0.612 nan 8.190 nan 0.000 0.451 185 V N 4.753 124.695 119.914 0.046 0.000 2.455 185 V HA 0.193 4.314 4.120 0.003 0.000 0.273 185 V C 0.748 176.855 176.094 0.022 0.000 1.045 185 V CA -0.432 61.894 62.300 0.042 0.000 0.976 185 V CB 1.214 33.060 31.823 0.038 0.000 0.993 185 V HN 0.864 nan 8.190 nan 0.000 0.475 186 N N 5.060 123.767 118.700 0.012 0.000 3.124 186 N HA 0.146 4.887 4.740 0.003 0.000 0.284 186 N C 1.195 176.702 175.510 -0.005 0.000 1.209 186 N CA 0.024 53.071 53.050 -0.004 0.000 1.149 186 N CB 0.086 38.561 38.487 -0.021 0.000 1.434 186 N HN 0.518 nan 8.380 nan 0.000 0.529 187 R N 0.861 121.360 120.500 -0.000 0.000 2.200 187 R HA 0.077 4.419 4.340 0.003 0.000 0.208 187 R C 0.122 176.417 176.300 -0.007 0.000 1.033 187 R CA 0.396 56.495 56.100 -0.002 0.000 1.000 187 R CB 0.302 30.604 30.300 0.003 0.000 0.906 187 R HN 0.316 nan 8.270 nan 0.000 0.462 188 R N -0.175 120.320 120.500 -0.009 0.000 2.808 188 R HA -0.002 4.339 4.340 0.003 0.000 0.254 188 R C 0.109 176.401 176.300 -0.013 0.000 1.145 188 R CA -0.292 55.801 56.100 -0.011 0.000 1.066 188 R CB 0.262 30.558 30.300 -0.007 0.000 1.268 188 R HN -0.068 nan 8.270 nan 0.000 0.447 189 L N 3.039 124.252 121.223 -0.017 0.000 2.043 189 L HA -0.080 4.261 4.340 0.003 0.000 0.212 189 L C 1.090 177.950 176.870 -0.017 0.000 1.075 189 L CA 2.264 57.092 54.840 -0.020 0.000 0.752 189 L CB -0.147 41.898 42.059 -0.024 0.000 0.891 189 L HN 0.878 nan 8.230 nan 0.000 0.432 190 E N -0.778 119.414 120.200 -0.014 0.000 2.107 190 E HA -0.123 4.228 4.350 0.003 0.000 0.191 190 E C 2.238 178.833 176.600 -0.008 0.000 0.982 190 E CA 1.317 57.710 56.400 -0.012 0.000 0.809 190 E CB -0.264 29.430 29.700 -0.010 0.000 0.756 190 E HN 0.717 nan 8.360 nan 0.000 0.459 191 S N 0.360 116.056 115.700 -0.006 0.000 2.414 191 S HA 0.088 4.560 4.470 0.003 0.000 0.227 191 S C 2.188 176.788 174.600 0.000 0.000 1.022 191 S CA 0.485 58.684 58.200 -0.001 0.000 0.958 191 S CB -0.073 63.127 63.200 0.001 0.000 0.797 191 S HN 0.262 nan 8.310 nan 0.000 0.493 192 A N 1.075 123.893 122.820 -0.003 0.000 1.873 192 A HA -0.070 4.251 4.320 0.003 0.000 0.215 192 A C 2.509 180.091 177.584 -0.004 0.000 1.186 192 A CA 1.336 53.372 52.037 -0.002 0.000 0.616 192 A CB -1.535 17.460 19.000 -0.009 0.000 0.823 192 A HN 0.694 nan 8.150 nan 0.000 0.442 193 c N -0.519 118.075 118.600 -0.010 0.000 2.429 193 c HA 0.084 4.656 4.570 0.003 0.000 0.277 193 c C 3.135 177.222 174.090 -0.004 0.000 1.262 193 c CA 1.225 57.547 56.329 -0.012 0.000 1.733 193 c CB -1.370 41.128 42.510 -0.019 0.000 2.010 193 c HN 0.673 nan 8.230 nan 0.000 0.483 194 A N 0.209 123.028 122.820 -0.002 0.000 1.883 194 A HA -0.226 4.095 4.320 0.003 0.000 0.217 194 A C 2.080 179.669 177.584 0.007 0.000 1.186 194 A CA 2.062 54.100 52.037 0.002 0.000 0.624 194 A CB -0.828 18.174 19.000 0.002 0.000 0.822 194 A HN 0.793 nan 8.150 nan 0.000 0.444 195 E N -0.453 119.752 120.200 0.010 0.000 2.110 195 E HA -0.158 4.194 4.350 0.003 0.000 0.193 195 E C 1.948 178.560 176.600 0.020 0.000 0.988 195 E CA 1.153 57.562 56.400 0.016 0.000 0.804 195 E CB -0.274 29.438 29.700 0.019 0.000 0.745 195 E HN 0.643 nan 8.360 nan 0.000 0.458 196 L N 0.354 121.587 121.223 0.017 0.000 2.141 196 L HA -0.160 4.181 4.340 0.003 0.000 0.209 196 L C 2.409 179.292 176.870 0.021 0.000 1.094 196 L CA 0.524 55.377 54.840 0.022 0.000 0.763 196 L CB -0.211 41.858 42.059 0.016 0.000 0.908 196 L HN 0.032 nan 8.230 nan 0.000 0.437 197 V N -1.066 118.857 119.914 0.014 0.000 2.343 197 V HA -0.266 3.856 4.120 0.003 0.000 0.247 197 V C 2.534 178.639 176.094 0.018 0.000 1.051 197 V CA 1.975 64.284 62.300 0.014 0.000 1.036 197 V CB -0.309 31.519 31.823 0.008 0.000 0.654 197 V HN 0.390 nan 8.190 nan 0.000 0.451 198 S N 0.136 115.846 115.700 0.018 0.000 2.368 198 S HA -0.130 4.341 4.470 0.003 0.000 0.225 198 S C 1.906 176.520 174.600 0.023 0.000 1.030 198 S CA 1.498 59.709 58.200 0.019 0.000 0.999 198 S CB -0.370 62.841 63.200 0.018 0.000 0.844 198 S HN 0.469 nan 8.310 nan 0.000 0.459 199 L N 0.713 121.953 121.223 0.028 0.000 2.083 199 L HA -0.085 4.257 4.340 0.003 0.000 0.209 199 L C 2.217 179.108 176.870 0.034 0.000 1.083 199 L CA 1.031 55.891 54.840 0.034 0.000 0.752 199 L CB -0.451 41.633 42.059 0.042 0.000 0.899 199 L HN 0.273 nan 8.230 nan 0.000 0.433 200 L N -0.777 120.466 121.223 0.034 0.000 2.131 200 L HA -0.076 4.266 4.340 0.003 0.000 0.206 200 L C 1.628 178.518 176.870 0.032 0.000 1.087 200 L CA 0.706 55.568 54.840 0.037 0.000 0.767 200 L CB 0.041 42.124 42.059 0.039 0.000 0.917 200 L HN 0.239 nan 8.230 nan 0.000 0.441 201 V N -4.450 115.480 119.914 0.027 0.000 3.166 201 V HA 0.487 4.608 4.120 0.003 0.000 0.332 201 V C 0.719 176.825 176.094 0.020 0.000 1.434 201 V CA -0.231 62.083 62.300 0.023 0.000 1.121 201 V CB -0.422 31.413 31.823 0.021 0.000 1.062 201 V HN 0.091 nan 8.190 nan 0.000 0.489 202 G N 0.000 108.812 108.800 0.020 0.000 5.446 202 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 202 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 202 G CA 0.000 45.111 45.100 0.017 0.000 0.502 202 G HN 0.000 nan 8.290 nan 0.000 0.925