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 2r8w_1_B DATA FIRST_RESID 28 DATA SEQUENCE ETDXATRFKG LSAFPITPAD EAGRVDIEAF SALIARLDAA EVDSVGILGS DATA SEQUENCE TGIYXYLTRE ERRRAIEAAA TILRGRRTLX AGIGALRTDE AVALAKDAEA DATA SEQUENCE AGADALLLAP VSYTPLTQEE AYHHFAAVAG ATALPLAIYN NPTTTRFTFS DATA SEQUENCE DELLVRLAYI PNIRAIKXPL PADADYAGEL ARLRPKLSDD FAIGYSGDWG DATA SEQUENCE CTDATLAGGD TWYSVVAGLL PVPALQLXRA AQAGNAEEAK RLDATFQPLW DATA SEQUENCE ALFKEFGSIR VIYAAANILS LTVSEPPRPI LPLTSAERQR VEEALEALS 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.608 176.600 0.014 0.000 1.382 28 E CA 0.000 56.403 56.400 0.005 0.000 0.976 28 E CB 0.000 29.701 29.700 0.001 0.000 0.812 29 T N -1.089 113.476 114.554 0.019 0.000 2.837 29 T HA 0.039 4.387 4.350 -0.003 0.000 0.248 29 T C 0.890 175.612 174.700 0.037 0.000 1.033 29 T CA 1.331 63.447 62.100 0.027 0.000 1.150 29 T CB -0.034 68.850 68.868 0.027 0.000 0.865 29 T HN 0.095 nan 8.240 nan 0.000 0.425 33 T N 1.358 115.972 114.554 0.100 0.000 2.737 33 T HA -0.235 4.113 4.350 -0.003 0.000 0.269 33 T C 1.969 176.668 174.700 -0.002 0.000 1.040 33 T CA 2.292 64.417 62.100 0.042 0.000 1.142 33 T CB -0.513 68.363 68.868 0.013 0.000 0.861 33 T HN 0.672 nan 8.240 nan 0.000 0.456 34 R N -0.890 119.573 120.500 -0.061 0.000 2.285 34 R HA 0.045 4.383 4.340 -0.003 0.000 0.213 34 R C 1.538 177.625 176.300 -0.355 0.000 1.068 34 R CA 1.210 57.166 56.100 -0.240 0.000 1.004 34 R CB -0.666 29.422 30.300 -0.353 0.000 0.873 34 R HN 0.445 nan 8.270 nan 0.000 0.467 35 F N 1.395 121.294 119.950 -0.084 0.000 2.789 35 F HA 0.259 4.784 4.527 -0.004 0.000 0.300 35 F C 0.672 176.383 175.800 -0.148 0.000 1.132 35 F CA 0.013 57.951 58.000 -0.103 0.000 1.404 35 F CB 0.192 39.146 39.000 -0.077 0.000 1.114 35 F HN -0.191 nan 8.300 nan 0.000 0.584 36 K N 0.395 120.809 120.400 0.024 0.000 2.168 36 K HA 0.475 4.793 4.320 -0.003 0.000 0.258 36 K C 0.816 177.382 176.600 -0.057 0.000 1.010 36 K CA 0.440 56.717 56.287 -0.016 0.000 0.929 36 K CB 0.611 33.112 32.500 0.002 0.000 0.998 36 K HN 0.232 nan 8.250 nan 0.000 0.479 37 G N 0.796 109.571 108.800 -0.042 0.000 2.484 37 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.225 37 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.225 37 G C -1.359 173.516 174.900 -0.042 0.000 1.250 37 G CA -0.482 44.603 45.100 -0.026 0.000 0.926 37 G HN 0.479 nan 8.290 nan 0.000 0.581 38 L N 1.328 122.522 121.223 -0.047 0.000 2.261 38 L HA 0.717 5.055 4.340 -0.003 0.000 0.289 38 L C 0.681 177.455 176.870 -0.160 0.000 1.059 38 L CA 0.405 55.187 54.840 -0.096 0.000 0.816 38 L CB 1.201 43.210 42.059 -0.084 0.000 1.191 38 L HN 0.916 nan 8.230 nan 0.000 0.431 39 S N 4.654 120.236 115.700 -0.198 0.000 2.423 39 S HA 0.776 5.244 4.470 -0.003 0.000 0.317 39 S C -0.101 174.500 174.600 0.001 0.000 1.065 39 S CA -0.461 57.665 58.200 -0.124 0.000 1.111 39 S CB 0.263 63.391 63.200 -0.120 0.000 0.968 39 S HN 0.879 nan 8.310 nan 0.000 0.474 40 A N 5.073 127.846 122.820 -0.077 0.000 2.289 40 A HA 0.672 4.990 4.320 -0.003 0.000 0.298 40 A C -0.729 176.856 177.584 0.001 0.000 1.208 40 A CA -0.440 51.574 52.037 -0.038 0.000 0.845 40 A CB 0.005 18.941 19.000 -0.108 0.000 1.125 40 A HN 0.827 nan 8.150 nan 0.000 0.517 41 F N 5.165 125.064 119.950 -0.085 0.000 2.293 41 F HA 0.317 4.843 4.527 -0.003 0.000 0.370 41 F C -1.816 173.986 175.800 0.004 0.000 1.090 41 F CA -1.920 56.066 58.000 -0.023 0.000 1.133 41 F CB 1.720 40.722 39.000 0.005 0.000 1.360 41 F HN 0.425 nan 8.300 nan 0.000 0.489 42 P HA 0.180 nan 4.420 nan 0.000 0.276 42 P C 0.038 177.427 177.300 0.148 0.000 1.244 42 P CA -0.291 62.867 63.100 0.096 0.000 0.801 42 P CB 1.456 33.185 31.700 0.048 0.000 1.006 43 I N -1.522 119.091 120.570 0.072 0.000 3.112 43 I HA 0.210 4.378 4.170 -0.003 0.000 0.284 43 I C -0.188 176.013 176.117 0.139 0.000 1.227 43 I CA 0.150 61.454 61.300 0.008 0.000 1.369 43 I CB -0.279 37.535 38.000 -0.309 0.000 1.376 43 I HN 0.134 nan 8.210 nan 0.000 0.608 44 T N 4.498 119.084 114.554 0.053 0.000 2.947 44 T HA 0.391 4.739 4.350 -0.003 0.000 0.337 44 T C -2.375 172.305 174.700 -0.033 0.000 1.139 44 T CA -1.010 61.025 62.100 -0.108 0.000 0.992 44 T CB 0.521 69.239 68.868 -0.250 0.000 1.043 44 T HN 0.490 nan 8.240 nan 0.000 0.498 45 P HA 0.431 nan 4.420 nan 0.000 0.265 45 P C -0.860 176.462 177.300 0.038 0.000 1.193 45 P CA -0.026 63.116 63.100 0.071 0.000 0.765 45 P CB 0.507 32.266 31.700 0.098 0.000 0.823 46 A N 2.251 125.115 122.820 0.074 0.000 2.604 46 A HA 0.556 4.874 4.320 -0.003 0.000 0.295 46 A C -0.890 176.723 177.584 0.049 0.000 1.067 46 A CA -0.676 51.385 52.037 0.041 0.000 0.683 46 A CB 1.003 20.020 19.000 0.028 0.000 1.281 46 A HN 0.532 nan 8.150 nan 0.000 0.407 47 D N 0.253 120.671 120.400 0.031 0.000 2.414 47 D HA 0.155 4.793 4.640 -0.003 0.000 0.251 47 D C 0.692 177.002 176.300 0.016 0.000 1.252 47 D CA -0.028 53.987 54.000 0.025 0.000 0.999 47 D CB 0.320 41.132 40.800 0.020 0.000 1.093 47 D HN 0.554 nan 8.370 nan 0.000 0.515 48 E N -0.815 119.390 120.200 0.008 0.000 2.209 48 E HA -0.157 4.191 4.350 -0.003 0.000 0.196 48 E C 1.489 178.091 176.600 0.003 0.000 0.993 48 E CA 1.214 57.613 56.400 -0.001 0.000 0.819 48 E CB -0.164 29.533 29.700 -0.004 0.000 0.745 48 E HN 0.575 nan 8.360 nan 0.000 0.477 49 A N -0.121 122.704 122.820 0.008 0.000 2.251 49 A HA 0.275 4.593 4.320 -0.003 0.000 0.209 49 A C 1.586 179.179 177.584 0.014 0.000 1.187 49 A CA 0.762 52.805 52.037 0.009 0.000 0.823 49 A CB -0.026 18.978 19.000 0.007 0.000 0.846 49 A HN 0.304 nan 8.150 nan 0.000 0.486 50 G N -0.680 108.130 108.800 0.017 0.000 2.143 50 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.249 50 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.249 50 G C 0.276 175.183 174.900 0.012 0.000 0.981 50 G CA 0.322 45.436 45.100 0.023 0.000 0.665 50 G HN 0.760 nan 8.290 nan 0.000 0.528 51 R N 0.797 121.302 120.500 0.008 0.000 2.248 51 R HA 0.513 4.852 4.340 -0.003 0.000 0.328 51 R C 0.598 176.895 176.300 -0.004 0.000 1.067 51 R CA -0.293 55.808 56.100 0.002 0.000 0.924 51 R CB 0.518 30.822 30.300 0.006 0.000 1.013 51 R HN 0.225 nan 8.270 nan 0.000 0.454 52 V N 4.794 124.693 119.914 -0.025 0.000 2.599 52 V HA -0.030 4.088 4.120 -0.003 0.000 0.300 52 V C 0.465 176.552 176.094 -0.013 0.000 1.034 52 V CA 0.170 62.438 62.300 -0.053 0.000 1.115 52 V CB 0.779 32.523 31.823 -0.131 0.000 0.934 52 V HN 0.751 nan 8.190 nan 0.000 0.485 53 D N 4.954 125.360 120.400 0.009 0.000 2.435 53 D HA 0.093 4.731 4.640 -0.003 0.000 0.230 53 D C 0.974 177.326 176.300 0.087 0.000 1.215 53 D CA -0.255 53.773 54.000 0.046 0.000 0.947 53 D CB 0.542 41.377 40.800 0.058 0.000 1.048 53 D HN 0.321 nan 8.370 nan 0.000 0.512 54 I N 2.750 123.370 120.570 0.083 0.000 2.394 54 I HA -0.189 3.979 4.170 -0.003 0.000 0.251 54 I C 1.739 177.939 176.117 0.139 0.000 1.136 54 I CA 0.828 62.210 61.300 0.136 0.000 1.425 54 I CB -0.477 37.580 38.000 0.095 0.000 1.079 54 I HN 0.364 nan 8.210 nan 0.000 0.425 55 E N 1.259 121.512 120.200 0.089 0.000 2.051 55 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 55 E C 2.370 179.012 176.600 0.070 0.000 0.991 55 E CA 1.674 58.112 56.400 0.064 0.000 0.799 55 E CB -0.345 29.381 29.700 0.044 0.000 0.748 55 E HN 0.463 nan 8.360 nan 0.000 0.449 56 A N 0.218 123.093 122.820 0.090 0.000 1.898 56 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 56 A C 2.043 179.707 177.584 0.132 0.000 1.181 56 A CA 1.004 53.096 52.037 0.091 0.000 0.620 56 A CB -0.695 18.359 19.000 0.090 0.000 0.819 56 A HN 0.302 nan 8.150 nan 0.000 0.442 57 F N 1.422 121.370 119.950 -0.003 0.000 2.134 57 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 57 F C 2.592 178.383 175.800 -0.016 0.000 1.097 57 F CA 1.538 59.532 58.000 -0.009 0.000 1.264 57 F CB -0.589 38.409 39.000 -0.003 0.000 1.001 57 F HN 0.201 nan 8.300 nan 0.000 0.479 58 S N 0.284 115.980 115.700 -0.006 0.000 2.374 58 S HA -0.235 4.233 4.470 -0.003 0.000 0.227 58 S C 2.331 176.852 174.600 -0.133 0.000 1.037 58 S CA 1.248 59.384 58.200 -0.107 0.000 1.024 58 S CB -0.905 62.285 63.200 -0.017 0.000 0.861 58 S HN 0.523 nan 8.310 nan 0.000 0.456 59 A N 1.242 124.019 122.820 -0.073 0.000 1.898 59 A HA 0.006 4.324 4.320 -0.003 0.000 0.216 59 A C 2.117 179.642 177.584 -0.098 0.000 1.181 59 A CA 1.112 53.110 52.037 -0.065 0.000 0.620 59 A CB -0.699 18.286 19.000 -0.025 0.000 0.819 59 A HN 0.456 nan 8.150 nan 0.000 0.442 60 L N -0.260 120.890 121.223 -0.121 0.000 2.012 60 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 60 L C 2.408 179.148 176.870 -0.216 0.000 1.073 60 L CA 0.900 55.655 54.840 -0.141 0.000 0.748 60 L CB -0.582 41.407 42.059 -0.116 0.000 0.891 60 L HN 0.306 nan 8.230 nan 0.000 0.431 61 I N 0.339 120.696 120.570 -0.353 0.000 2.226 61 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 61 I C 2.855 178.850 176.117 -0.204 0.000 1.100 61 I CA 1.676 62.770 61.300 -0.343 0.000 1.374 61 I CB -1.623 36.104 38.000 -0.455 0.000 1.057 61 I HN 0.185 nan 8.210 nan 0.000 0.413 62 A N 0.867 123.589 122.820 -0.164 0.000 1.902 62 A HA -0.201 4.118 4.320 -0.003 0.000 0.217 62 A C 2.481 180.012 177.584 -0.089 0.000 1.181 62 A CA 1.386 53.357 52.037 -0.110 0.000 0.623 62 A CB -0.573 18.376 19.000 -0.085 0.000 0.818 62 A HN 0.331 nan 8.150 nan 0.000 0.443 63 R N -0.451 119.998 120.500 -0.085 0.000 2.096 63 R HA -0.031 4.308 4.340 -0.003 0.000 0.235 63 R C 2.015 178.276 176.300 -0.065 0.000 1.127 63 R CA 1.381 57.444 56.100 -0.063 0.000 0.968 63 R CB -0.509 29.761 30.300 -0.049 0.000 0.861 63 R HN 0.515 nan 8.270 nan 0.000 0.440 64 L N 0.379 121.549 121.223 -0.089 0.000 2.046 64 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 64 L C 2.192 179.010 176.870 -0.087 0.000 1.077 64 L CA 1.427 56.212 54.840 -0.091 0.000 0.747 64 L CB -0.536 41.449 42.059 -0.123 0.000 0.896 64 L HN 0.195 nan 8.230 nan 0.000 0.432 65 D N 0.186 120.530 120.400 -0.094 0.000 2.117 65 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 65 D C 2.137 178.400 176.300 -0.062 0.000 0.987 65 D CA 1.430 55.380 54.000 -0.082 0.000 0.829 65 D CB 0.138 40.886 40.800 -0.086 0.000 0.961 65 D HN 0.227 nan 8.370 nan 0.000 0.460 66 A N 0.300 123.086 122.820 -0.056 0.000 1.972 66 A HA 0.066 4.384 4.320 -0.003 0.000 0.219 66 A C 2.279 179.843 177.584 -0.034 0.000 1.169 66 A CA 1.967 53.980 52.037 -0.041 0.000 0.635 66 A CB -0.822 18.156 19.000 -0.037 0.000 0.810 66 A HN 0.318 nan 8.150 nan 0.000 0.446 67 A N -1.180 121.619 122.820 -0.035 0.000 2.206 67 A HA 0.219 4.537 4.320 -0.003 0.000 0.211 67 A C 0.691 178.259 177.584 -0.028 0.000 1.158 67 A CA 0.907 52.929 52.037 -0.025 0.000 0.761 67 A CB -0.446 18.541 19.000 -0.021 0.000 0.801 67 A HN 0.607 nan 8.150 nan 0.000 0.473 68 E N -0.873 119.303 120.200 -0.040 0.000 2.442 68 E HA -0.152 4.196 4.350 -0.003 0.000 0.256 68 E C 0.160 176.731 176.600 -0.048 0.000 1.095 68 E CA 0.258 56.633 56.400 -0.042 0.000 0.747 68 E CB -2.626 27.056 29.700 -0.030 0.000 1.310 68 E HN 0.919 nan 8.360 nan 0.000 0.396 69 V N -2.161 117.716 119.914 -0.062 0.000 3.139 69 V HA -0.020 4.099 4.120 -0.003 0.000 0.307 69 V C 1.412 177.454 176.094 -0.087 0.000 1.095 69 V CA 0.426 62.679 62.300 -0.077 0.000 1.160 69 V CB 1.051 32.815 31.823 -0.099 0.000 1.003 69 V HN 0.082 nan 8.190 nan 0.000 0.489 70 D N 1.461 121.806 120.400 -0.092 0.000 2.149 70 D HA 0.023 4.662 4.640 -0.003 0.000 0.201 70 D C 0.985 177.205 176.300 -0.134 0.000 0.972 70 D CA 1.810 55.749 54.000 -0.100 0.000 0.835 70 D CB 0.274 41.020 40.800 -0.091 0.000 0.966 70 D HN 0.924 nan 8.370 nan 0.000 0.476 71 S N -0.880 114.728 115.700 -0.154 0.000 2.570 71 S HA 0.495 4.963 4.470 -0.003 0.000 0.270 71 S C -0.904 173.577 174.600 -0.199 0.000 1.149 71 S CA -0.967 57.121 58.200 -0.186 0.000 0.837 71 S CB 2.550 65.617 63.200 -0.222 0.000 1.124 71 S HN -0.166 nan 8.310 nan 0.000 0.465 72 V N 1.577 121.357 119.914 -0.222 0.000 2.328 72 V HA 0.681 4.799 4.120 -0.003 0.000 0.278 72 V C 0.726 176.605 176.094 -0.358 0.000 1.021 72 V CA -0.140 62.008 62.300 -0.254 0.000 0.838 72 V CB 1.055 32.751 31.823 -0.211 0.000 0.999 72 V HN 1.149 nan 8.190 nan 0.000 0.447 73 G N 6.300 114.743 108.800 -0.596 0.000 2.741 73 G HA2 0.569 4.527 3.960 -0.003 0.000 0.336 73 G HA3 0.569 4.527 3.960 -0.003 0.000 0.336 73 G C -0.141 174.237 174.900 -0.870 0.000 1.022 73 G CA -0.379 44.089 45.100 -1.054 0.000 1.193 73 G HN 0.800 nan 8.290 nan 0.000 0.455 74 I N -0.601 119.732 120.570 -0.395 0.000 2.713 74 I HA 0.545 4.714 4.170 -0.003 0.000 0.300 74 I C 0.765 176.821 176.117 -0.103 0.000 1.009 74 I CA -0.939 60.290 61.300 -0.118 0.000 1.305 74 I CB 1.043 39.110 38.000 0.112 0.000 1.430 74 I HN 0.409 nan 8.210 nan 0.000 0.546 75 L N 2.605 123.845 121.223 0.028 0.000 3.717 75 L HA -0.197 4.141 4.340 -0.003 0.000 0.414 75 L C 0.818 177.643 176.870 -0.075 0.000 1.228 75 L CA 0.397 55.271 54.840 0.056 0.000 0.918 75 L CB -2.126 39.958 42.059 0.041 0.000 1.865 75 L HN 1.070 nan 8.230 nan 0.000 0.922 76 G N -1.062 107.792 108.800 0.089 0.000 2.508 76 G HA2 0.392 4.350 3.960 -0.003 0.000 0.278 76 G HA3 0.392 4.350 3.960 -0.003 0.000 0.278 76 G C 0.985 176.134 174.900 0.415 0.000 1.389 76 G CA 0.288 45.494 45.100 0.176 0.000 1.050 76 G HN 0.175 nan 8.290 nan 0.000 0.522 77 S N -0.725 115.317 115.700 0.570 0.000 2.365 77 S HA -0.177 4.291 4.470 -0.003 0.000 0.225 77 S C 2.545 177.391 174.600 0.409 0.000 1.039 77 S CA 2.032 60.564 58.200 0.554 0.000 1.033 77 S CB -0.574 62.870 63.200 0.407 0.000 0.887 77 S HN 0.630 nan 8.310 nan 0.000 0.447 78 T N 1.252 116.003 114.554 0.329 0.000 2.803 78 T HA -0.071 4.277 4.350 -0.003 0.000 0.269 78 T C 1.665 176.524 174.700 0.265 0.000 1.052 78 T CA 1.380 63.634 62.100 0.258 0.000 1.136 78 T CB -0.489 68.515 68.868 0.226 0.000 0.864 78 T HN 0.559 nan 8.240 nan 0.000 0.467 79 G N 1.357 110.340 108.800 0.305 0.000 3.314 79 G HA2 0.368 4.326 3.960 -0.003 0.000 0.238 79 G HA3 0.368 4.326 3.960 -0.003 0.000 0.238 79 G C 0.789 175.862 174.900 0.288 0.000 1.184 79 G CA -0.200 45.047 45.100 0.245 0.000 0.806 79 G HN 0.800 nan 8.290 nan 0.000 0.536 80 I N -2.248 118.551 120.570 0.382 0.000 6.450 80 I HA -0.298 3.870 4.170 -0.003 0.000 0.126 80 I C 0.644 177.014 176.117 0.422 0.000 1.777 80 I CA -0.120 61.444 61.300 0.440 0.000 2.236 80 I CB -2.610 35.567 38.000 0.296 0.000 3.397 80 I HN 0.411 nan 8.210 nan 0.000 0.226 84 L N 0.883 122.148 121.223 0.069 0.000 2.370 84 L HA 0.659 4.997 4.340 -0.003 0.000 0.266 84 L C 0.464 177.339 176.870 0.009 0.000 1.002 84 L CA -1.096 53.772 54.840 0.046 0.000 0.818 84 L CB 2.222 44.311 42.059 0.050 0.000 1.325 84 L HN 0.155 nan 8.230 nan 0.000 0.418 85 T N -2.288 112.269 114.554 0.005 0.000 2.813 85 T HA 0.123 4.472 4.350 -0.003 0.000 0.297 85 T C 1.094 175.795 174.700 0.000 0.000 1.036 85 T CA -0.336 61.761 62.100 -0.005 0.000 1.044 85 T CB 1.128 69.993 68.868 -0.004 0.000 0.993 85 T HN 0.725 nan 8.240 nan 0.000 0.535 86 R N 0.485 120.983 120.500 -0.002 0.000 2.103 86 R HA -0.180 4.158 4.340 -0.003 0.000 0.242 86 R C 1.977 178.279 176.300 0.003 0.000 1.142 86 R CA 2.082 58.185 56.100 0.004 0.000 0.960 86 R CB -0.368 29.931 30.300 -0.001 0.000 0.858 86 R HN 0.798 nan 8.270 nan 0.000 0.439 87 E N 0.325 120.524 120.200 -0.001 0.000 2.072 87 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 87 E C 1.963 178.561 176.600 -0.004 0.000 0.985 87 E CA 1.223 57.622 56.400 -0.001 0.000 0.801 87 E CB -0.071 29.627 29.700 -0.002 0.000 0.750 87 E HN 0.324 nan 8.360 nan 0.000 0.452 88 E N 0.446 120.642 120.200 -0.007 0.000 2.106 88 E HA -0.086 4.262 4.350 -0.003 0.000 0.192 88 E C 2.077 178.660 176.600 -0.028 0.000 0.984 88 E CA 0.640 57.029 56.400 -0.018 0.000 0.806 88 E CB -0.124 29.565 29.700 -0.017 0.000 0.750 88 E HN 0.229 nan 8.360 nan 0.000 0.458 89 R N 0.464 120.959 120.500 -0.008 0.000 2.073 89 R HA -0.085 4.253 4.340 -0.003 0.000 0.234 89 R C 2.535 178.834 176.300 -0.001 0.000 1.134 89 R CA 1.460 57.560 56.100 0.001 0.000 0.952 89 R CB -0.271 30.051 30.300 0.036 0.000 0.850 89 R HN 0.035 nan 8.270 nan 0.000 0.433 90 R N 1.010 121.513 120.500 0.004 0.000 2.081 90 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 90 R C 2.211 178.517 176.300 0.010 0.000 1.131 90 R CA 1.496 57.600 56.100 0.007 0.000 0.960 90 R CB -0.040 30.262 30.300 0.005 0.000 0.856 90 R HN 0.143 nan 8.270 nan 0.000 0.436 91 R N -0.134 120.368 120.500 0.002 0.000 2.091 91 R HA -0.145 4.194 4.340 -0.003 0.000 0.238 91 R C 2.348 178.662 176.300 0.024 0.000 1.136 91 R CA 1.573 57.678 56.100 0.009 0.000 0.959 91 R CB -0.410 29.887 30.300 -0.004 0.000 0.856 91 R HN 0.299 nan 8.270 nan 0.000 0.437 92 A N 1.202 124.010 122.820 -0.019 0.000 1.877 92 A HA -0.155 4.164 4.320 -0.003 0.000 0.216 92 A C 2.163 179.847 177.584 0.167 0.000 1.186 92 A CA 1.319 53.341 52.037 -0.024 0.000 0.620 92 A CB -0.494 18.347 19.000 -0.265 0.000 0.822 92 A HN 0.195 nan 8.150 nan 0.000 0.443 93 I N -0.529 120.090 120.570 0.083 0.000 2.179 93 I HA -0.263 3.906 4.170 -0.003 0.000 0.242 93 I C 2.488 178.644 176.117 0.066 0.000 1.088 93 I CA 1.639 62.985 61.300 0.077 0.000 1.357 93 I CB -0.569 37.449 38.000 0.030 0.000 1.051 93 I HN 0.410 nan 8.210 nan 0.000 0.409 94 E N 1.054 121.285 120.200 0.051 0.000 2.097 94 E HA -0.261 4.088 4.350 -0.003 0.000 0.196 94 E C 2.349 178.980 176.600 0.051 0.000 1.000 94 E CA 1.499 57.922 56.400 0.038 0.000 0.804 94 E CB -0.232 29.485 29.700 0.029 0.000 0.740 94 E HN 0.546 nan 8.360 nan 0.000 0.454 95 A N 1.341 124.218 122.820 0.096 0.000 1.873 95 A HA -0.098 4.220 4.320 -0.003 0.000 0.215 95 A C 2.394 180.011 177.584 0.056 0.000 1.186 95 A CA 1.672 53.772 52.037 0.106 0.000 0.616 95 A CB -0.687 18.440 19.000 0.212 0.000 0.823 95 A HN 0.301 nan 8.150 nan 0.000 0.442 96 A N -0.103 122.768 122.820 0.085 0.000 1.902 96 A HA 0.136 4.454 4.320 -0.003 0.000 0.217 96 A C 2.503 180.055 177.584 -0.054 0.000 1.181 96 A CA 2.188 54.198 52.037 -0.045 0.000 0.623 96 A CB -1.026 17.968 19.000 -0.011 0.000 0.818 96 A HN 1.077 nan 8.150 nan 0.000 0.443 97 A N -1.205 121.603 122.820 -0.020 0.000 1.933 97 A HA -0.068 4.250 4.320 -0.003 0.000 0.218 97 A C 2.290 179.855 177.584 -0.032 0.000 1.175 97 A CA 2.240 54.258 52.037 -0.032 0.000 0.628 97 A CB -1.215 17.773 19.000 -0.020 0.000 0.814 97 A HN 0.426 nan 8.150 nan 0.000 0.444 98 T N 0.472 115.015 114.554 -0.019 0.000 2.708 98 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 98 T C 1.784 176.465 174.700 -0.033 0.000 1.037 98 T CA 1.494 63.583 62.100 -0.018 0.000 1.146 98 T CB -0.265 68.600 68.868 -0.004 0.000 0.865 98 T HN 0.310 nan 8.240 nan 0.000 0.435 99 I N 0.910 121.451 120.570 -0.048 0.000 2.252 99 I HA -0.024 4.144 4.170 -0.003 0.000 0.245 99 I C 2.277 178.352 176.117 -0.070 0.000 1.102 99 I CA 1.285 62.545 61.300 -0.067 0.000 1.385 99 I CB -1.207 36.731 38.000 -0.103 0.000 1.064 99 I HN 0.272 nan 8.210 nan 0.000 0.414 100 L N -0.185 120.992 121.223 -0.078 0.000 2.179 100 L HA -0.003 4.335 4.340 -0.003 0.000 0.208 100 L C 0.849 177.681 176.870 -0.062 0.000 1.096 100 L CA 0.250 55.043 54.840 -0.079 0.000 0.779 100 L CB -0.301 41.702 42.059 -0.093 0.000 0.922 100 L HN 0.218 nan 8.230 nan 0.000 0.443 101 R N 0.322 120.791 120.500 -0.052 0.000 3.301 101 R HA -0.234 4.104 4.340 -0.003 0.000 0.249 101 R C 1.060 177.333 176.300 -0.046 0.000 0.964 101 R CA 0.262 56.336 56.100 -0.043 0.000 0.653 101 R CB -2.200 28.078 30.300 -0.036 0.000 1.043 101 R HN 0.624 nan 8.270 nan 0.000 0.454 102 G N -0.417 108.351 108.800 -0.053 0.000 2.166 102 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.260 102 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.260 102 G C 0.903 175.767 174.900 -0.060 0.000 0.986 102 G CA 0.759 45.825 45.100 -0.056 0.000 0.683 102 G HN 0.556 nan 8.290 nan 0.000 0.527 103 R N -0.894 119.569 120.500 -0.062 0.000 2.240 103 R HA 0.128 4.466 4.340 -0.003 0.000 0.203 103 R C 0.857 177.114 176.300 -0.072 0.000 1.011 103 R CA 0.610 56.673 56.100 -0.061 0.000 1.007 103 R CB 0.113 30.379 30.300 -0.056 0.000 0.911 103 R HN 0.230 nan 8.270 nan 0.000 0.468 104 R N 0.213 120.661 120.500 -0.086 0.000 2.651 104 R HA 0.223 4.562 4.340 -0.003 0.000 0.278 104 R C -0.840 175.387 176.300 -0.121 0.000 1.010 104 R CA -0.569 55.470 56.100 -0.103 0.000 0.896 104 R CB 1.633 31.866 30.300 -0.111 0.000 1.211 104 R HN -0.143 nan 8.270 nan 0.000 0.456 105 T N 2.970 117.440 114.554 -0.141 0.000 2.866 105 T HA 0.036 4.384 4.350 -0.003 0.000 0.293 105 T C 0.461 175.051 174.700 -0.183 0.000 1.005 105 T CA 0.395 62.391 62.100 -0.175 0.000 1.162 105 T CB -0.019 68.713 68.868 -0.225 0.000 0.968 105 T HN 0.247 nan 8.240 nan 0.000 0.530 109 G N 0.716 109.388 108.800 -0.213 0.000 2.354 109 G HA2 0.551 4.509 3.960 -0.003 0.000 0.266 109 G HA3 0.551 4.509 3.960 -0.003 0.000 0.266 109 G C -0.276 174.522 174.900 -0.170 0.000 1.242 109 G CA 0.241 45.131 45.100 -0.349 0.000 0.923 109 G HN 1.683 nan 8.290 nan 0.000 0.476 110 I N 2.451 122.967 120.570 -0.089 0.000 2.382 110 I HA 0.820 4.988 4.170 -0.003 0.000 0.286 110 I C 0.079 176.278 176.117 0.138 0.000 1.002 110 I CA -1.116 60.207 61.300 0.039 0.000 1.135 110 I CB 1.473 39.466 38.000 -0.011 0.000 1.288 110 I HN 0.600 nan 8.210 nan 0.000 0.448 111 G N 5.207 114.208 108.800 0.334 0.000 2.718 111 G HA2 0.926 4.885 3.960 -0.003 0.000 0.295 111 G HA3 0.926 4.885 3.960 -0.003 0.000 0.295 111 G C -2.024 172.980 174.900 0.174 0.000 1.421 111 G CA -0.310 44.973 45.100 0.304 0.000 0.902 111 G HN 1.133 nan 8.290 nan 0.000 0.501 112 A N 0.417 123.300 122.820 0.104 0.000 2.608 112 A HA 0.651 4.970 4.320 -0.003 0.000 0.292 112 A C 0.580 178.173 177.584 0.016 0.000 1.066 112 A CA -0.620 51.438 52.037 0.034 0.000 0.676 112 A CB 0.582 19.605 19.000 0.040 0.000 1.277 112 A HN 0.805 nan 8.150 nan 0.000 0.413 113 L N -0.024 121.182 121.223 -0.028 0.000 2.083 113 L HA -0.045 4.293 4.340 -0.003 0.000 0.209 113 L C 1.267 178.123 176.870 -0.023 0.000 1.083 113 L CA 1.173 55.986 54.840 -0.046 0.000 0.752 113 L CB -0.175 41.855 42.059 -0.048 0.000 0.899 113 L HN 0.632 nan 8.230 nan 0.000 0.433 114 R N -1.147 119.368 120.500 0.026 0.000 2.428 114 R HA 0.195 4.534 4.340 -0.003 0.000 0.294 114 R C 1.137 177.530 176.300 0.156 0.000 1.000 114 R CA -0.272 55.864 56.100 0.059 0.000 0.960 114 R CB 1.375 31.689 30.300 0.024 0.000 1.076 114 R HN -0.098 nan 8.270 nan 0.000 0.475 115 T N 1.275 115.948 114.554 0.197 0.000 2.684 115 T HA -0.195 4.154 4.350 -0.003 0.000 0.267 115 T C 1.314 176.013 174.700 -0.000 0.000 1.036 115 T CA 2.023 64.204 62.100 0.134 0.000 1.148 115 T CB -0.230 68.719 68.868 0.135 0.000 0.863 115 T HN 0.747 nan 8.240 nan 0.000 0.436 116 D N 1.360 121.769 120.400 0.015 0.000 2.144 116 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 116 D C 1.944 178.237 176.300 -0.012 0.000 0.984 116 D CA 1.187 55.183 54.000 -0.007 0.000 0.834 116 D CB -0.521 40.278 40.800 -0.002 0.000 0.955 116 D HN 0.368 nan 8.370 nan 0.000 0.465 117 E N 0.819 121.020 120.200 0.002 0.000 2.072 117 E HA -0.016 4.333 4.350 -0.003 0.000 0.191 117 E C 2.096 178.693 176.600 -0.004 0.000 0.985 117 E CA 1.641 58.041 56.400 -0.000 0.000 0.801 117 E CB -0.590 29.113 29.700 0.004 0.000 0.750 117 E HN 0.286 nan 8.360 nan 0.000 0.452 118 A N 0.131 122.949 122.820 -0.003 0.000 1.908 118 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 118 A C 2.501 180.035 177.584 -0.083 0.000 1.181 118 A CA 1.654 53.669 52.037 -0.038 0.000 0.627 118 A CB -0.868 18.084 19.000 -0.081 0.000 0.818 118 A HN 0.209 nan 8.150 nan 0.000 0.445 119 V N -0.224 119.631 119.914 -0.098 0.000 2.287 119 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 119 V C 3.055 179.120 176.094 -0.048 0.000 1.053 119 V CA 2.096 64.346 62.300 -0.084 0.000 1.027 119 V CB -1.145 30.633 31.823 -0.075 0.000 0.646 119 V HN 0.633 nan 8.190 nan 0.000 0.447 120 A N -0.590 122.211 122.820 -0.032 0.000 1.930 120 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 120 A C 2.195 179.771 177.584 -0.014 0.000 1.175 120 A CA 1.575 53.601 52.037 -0.019 0.000 0.627 120 A CB -0.481 18.511 19.000 -0.013 0.000 0.815 120 A HN 0.502 nan 8.150 nan 0.000 0.443 121 L N -0.723 120.493 121.223 -0.011 0.000 2.046 121 L HA -0.211 4.128 4.340 -0.003 0.000 0.208 121 L C 3.117 179.982 176.870 -0.008 0.000 1.077 121 L CA 1.083 55.923 54.840 0.000 0.000 0.747 121 L CB -0.572 41.498 42.059 0.019 0.000 0.896 121 L HN 0.442 nan 8.230 nan 0.000 0.432 122 A N 0.240 123.046 122.820 -0.024 0.000 1.883 122 A HA -0.242 4.077 4.320 -0.003 0.000 0.217 122 A C 2.327 179.899 177.584 -0.020 0.000 1.186 122 A CA 1.873 53.893 52.037 -0.029 0.000 0.624 122 A CB -0.408 18.563 19.000 -0.049 0.000 0.822 122 A HN 0.314 nan 8.150 nan 0.000 0.444 123 K N -0.517 119.871 120.400 -0.020 0.000 2.063 123 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 123 K C 1.672 178.265 176.600 -0.010 0.000 1.048 123 K CA 1.566 57.844 56.287 -0.015 0.000 0.928 123 K CB -0.299 32.192 32.500 -0.015 0.000 0.713 123 K HN 0.393 nan 8.250 nan 0.000 0.442 124 D N 0.544 120.939 120.400 -0.009 0.000 2.104 124 D HA -0.159 4.480 4.640 -0.003 0.000 0.194 124 D C 1.830 178.128 176.300 -0.005 0.000 0.994 124 D CA 1.516 55.513 54.000 -0.005 0.000 0.830 124 D CB -0.252 40.547 40.800 -0.001 0.000 0.959 124 D HN 0.231 nan 8.370 nan 0.000 0.452 125 A N 0.631 123.447 122.820 -0.007 0.000 1.877 125 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 125 A C 2.128 179.704 177.584 -0.013 0.000 1.186 125 A CA 1.860 53.891 52.037 -0.010 0.000 0.620 125 A CB -0.634 18.358 19.000 -0.014 0.000 0.822 125 A HN 0.291 nan 8.150 nan 0.000 0.443 126 E N -0.155 120.037 120.200 -0.013 0.000 2.051 126 E HA -0.144 4.204 4.350 -0.003 0.000 0.192 126 E C 2.124 178.717 176.600 -0.012 0.000 0.991 126 E CA 1.079 57.471 56.400 -0.013 0.000 0.799 126 E CB -0.257 29.437 29.700 -0.010 0.000 0.748 126 E HN 0.529 nan 8.360 nan 0.000 0.449 127 A N 0.879 123.694 122.820 -0.009 0.000 1.972 127 A HA -0.034 4.285 4.320 -0.003 0.000 0.219 127 A C 2.245 179.825 177.584 -0.007 0.000 1.169 127 A CA 1.572 53.604 52.037 -0.007 0.000 0.635 127 A CB -0.459 18.538 19.000 -0.006 0.000 0.810 127 A HN 0.382 nan 8.150 nan 0.000 0.446 128 A N -2.108 120.709 122.820 -0.006 0.000 2.208 128 A HA 0.417 4.735 4.320 -0.003 0.000 0.209 128 A C 1.659 179.239 177.584 -0.008 0.000 1.161 128 A CA 1.274 53.309 52.037 -0.003 0.000 0.782 128 A CB -0.604 18.397 19.000 0.003 0.000 0.816 128 A HN 1.820 nan 8.150 nan 0.000 0.477 129 G N -2.228 106.563 108.800 -0.015 0.000 2.154 129 G HA2 0.200 4.158 3.960 -0.003 0.000 0.186 129 G HA3 0.200 4.158 3.960 -0.003 0.000 0.186 129 G C 0.349 175.227 174.900 -0.036 0.000 1.000 129 G CA 0.041 45.126 45.100 -0.024 0.000 0.664 129 G HN 1.442 nan 8.290 nan 0.000 0.513 130 A N 0.133 122.932 122.820 -0.035 0.000 2.483 130 A HA 0.513 4.831 4.320 -0.003 0.000 0.238 130 A C 1.079 178.627 177.584 -0.060 0.000 1.070 130 A CA 0.939 52.945 52.037 -0.052 0.000 0.770 130 A CB 0.308 19.281 19.000 -0.046 0.000 1.008 130 A HN 0.215 nan 8.150 nan 0.000 0.497 131 D N 0.187 120.534 120.400 -0.088 0.000 2.367 131 D HA 0.380 5.018 4.640 -0.003 0.000 0.207 131 D C 0.413 176.645 176.300 -0.114 0.000 1.034 131 D CA 1.428 55.366 54.000 -0.103 0.000 0.861 131 D CB 0.490 41.205 40.800 -0.141 0.000 0.943 131 D HN 0.741 nan 8.370 nan 0.000 0.515 132 A N 0.280 123.039 122.820 -0.102 0.000 2.608 132 A HA 0.631 4.949 4.320 -0.003 0.000 0.292 132 A C -1.706 175.883 177.584 0.008 0.000 1.066 132 A CA -0.623 51.385 52.037 -0.049 0.000 0.676 132 A CB 0.978 19.826 19.000 -0.254 0.000 1.277 132 A HN 0.028 nan 8.150 nan 0.000 0.413 133 L N 0.619 121.900 121.223 0.097 0.000 2.341 133 L HA 0.758 5.096 4.340 -0.003 0.000 0.267 133 L C -1.185 175.728 176.870 0.071 0.000 1.009 133 L CA -0.967 53.900 54.840 0.044 0.000 0.819 133 L CB 2.026 44.099 42.059 0.023 0.000 1.323 133 L HN 0.664 nan 8.230 nan 0.000 0.425 134 L N 3.257 124.467 121.223 -0.021 0.000 2.372 134 L HA 0.589 4.927 4.340 -0.003 0.000 0.274 134 L C -1.472 175.362 176.870 -0.059 0.000 0.988 134 L CA -0.344 54.456 54.840 -0.067 0.000 0.833 134 L CB 1.641 43.572 42.059 -0.215 0.000 1.236 134 L HN 0.452 nan 8.230 nan 0.000 0.410 135 L N 5.389 126.641 121.223 0.048 0.000 2.319 135 L HA 0.911 5.249 4.340 -0.003 0.000 0.281 135 L C -0.471 176.543 176.870 0.240 0.000 1.005 135 L CA -0.183 54.682 54.840 0.040 0.000 0.828 135 L CB 1.403 43.346 42.059 -0.193 0.000 1.227 135 L HN 0.748 nan 8.230 nan 0.000 0.415 136 A N 6.525 129.527 122.820 0.304 0.000 2.312 136 A HA 0.835 5.153 4.320 -0.003 0.000 0.326 136 A C -2.363 175.337 177.584 0.193 0.000 1.172 136 A CA -1.407 50.837 52.037 0.346 0.000 0.821 136 A CB 0.516 19.714 19.000 0.331 0.000 1.166 136 A HN 0.623 nan 8.150 nan 0.000 0.493 137 P HA 0.162 nan 4.420 nan 0.000 0.226 137 P C -0.401 176.816 177.300 -0.138 0.000 1.783 137 P CA -0.026 63.028 63.100 -0.077 0.000 0.980 137 P CB -0.313 31.137 31.700 -0.416 0.000 1.967 138 V N 1.269 121.139 119.914 -0.074 0.000 2.557 138 V HA 0.006 4.124 4.120 -0.003 0.000 0.301 138 V C 0.917 176.952 176.094 -0.099 0.000 1.026 138 V CA 1.096 63.362 62.300 -0.057 0.000 1.137 138 V CB -0.290 31.511 31.823 -0.036 0.000 0.917 138 V HN 0.385 nan 8.190 nan 0.000 0.484 139 S N 2.992 118.668 115.700 -0.041 0.000 2.548 139 S HA 0.602 5.070 4.470 -0.003 0.000 0.286 139 S C -0.382 174.258 174.600 0.065 0.000 1.098 139 S CA -0.436 57.757 58.200 -0.012 0.000 0.930 139 S CB 2.156 65.355 63.200 -0.003 0.000 1.070 139 S HN 0.724 nan 8.310 nan 0.000 0.480 140 Y N 2.281 122.554 120.300 -0.045 0.000 2.972 140 Y HA 0.321 4.871 4.550 -0.001 0.000 0.211 140 Y C 0.860 176.751 175.900 -0.016 0.000 0.969 140 Y CA 0.351 58.433 58.100 -0.030 0.000 1.574 140 Y CB -0.310 38.130 38.460 -0.035 0.000 1.364 140 Y HN 0.548 nan 8.280 nan 0.000 0.467 141 T N 5.448 120.073 114.554 0.118 0.000 2.829 141 T HA 0.168 4.516 4.350 -0.003 0.000 0.293 141 T C -2.555 172.147 174.700 0.002 0.000 0.970 141 T CA -0.751 61.360 62.100 0.019 0.000 1.168 141 T CB 0.509 69.440 68.868 0.104 0.000 0.911 141 T HN 0.133 nan 8.240 nan 0.000 0.535 142 P HA 0.169 nan 4.420 nan 0.000 0.265 142 P C -0.451 176.882 177.300 0.054 0.000 1.193 142 P CA -0.136 62.974 63.100 0.017 0.000 0.765 142 P CB 0.436 32.129 31.700 -0.011 0.000 0.823 143 L N 1.957 123.250 121.223 0.118 0.000 2.343 143 L HA 0.424 4.762 4.340 -0.003 0.000 0.275 143 L C 1.257 178.236 176.870 0.182 0.000 1.056 143 L CA -0.760 54.158 54.840 0.131 0.000 0.804 143 L CB 1.245 43.357 42.059 0.089 0.000 1.203 143 L HN 0.395 nan 8.230 nan 0.000 0.440 144 T N -1.968 112.667 114.554 0.136 0.000 2.766 144 T HA 0.071 4.419 4.350 -0.003 0.000 0.295 144 T C 0.898 175.713 174.700 0.191 0.000 1.024 144 T CA -0.656 61.515 62.100 0.118 0.000 1.018 144 T CB 0.999 69.919 68.868 0.087 0.000 1.002 144 T HN 0.505 nan 8.240 nan 0.000 0.532 145 Q N 0.625 120.496 119.800 0.119 0.000 2.096 145 Q HA -0.136 4.203 4.340 -0.003 0.000 0.204 145 Q C 2.157 178.255 176.000 0.163 0.000 0.982 145 Q CA 1.825 57.716 55.803 0.146 0.000 0.850 145 Q CB -0.412 28.349 28.738 0.039 0.000 0.901 145 Q HN 0.794 nan 8.270 nan 0.000 0.422 146 E N 0.998 121.272 120.200 0.123 0.000 2.072 146 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 146 E C 1.914 178.644 176.600 0.216 0.000 0.985 146 E CA 0.962 57.434 56.400 0.121 0.000 0.801 146 E CB -0.138 29.632 29.700 0.118 0.000 0.750 146 E HN 0.439 nan 8.360 nan 0.000 0.452 147 E N 0.299 120.633 120.200 0.224 0.000 2.118 147 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 147 E C 1.992 178.717 176.600 0.210 0.000 0.992 147 E CA 1.068 57.609 56.400 0.236 0.000 0.804 147 E CB -0.163 29.629 29.700 0.154 0.000 0.741 147 E HN 0.285 nan 8.360 nan 0.000 0.458 148 A N 0.655 123.568 122.820 0.156 0.000 1.898 148 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 148 A C 2.009 179.743 177.584 0.250 0.000 1.181 148 A CA 1.315 53.409 52.037 0.095 0.000 0.620 148 A CB -0.791 18.097 19.000 -0.186 0.000 0.819 148 A HN 0.431 nan 8.150 nan 0.000 0.442 149 Y N 0.428 120.779 120.300 0.084 0.000 2.081 149 Y HA -0.328 4.221 4.550 -0.002 0.000 0.280 149 Y C 2.553 178.497 175.900 0.074 0.000 1.163 149 Y CA 2.494 60.603 58.100 0.016 0.000 1.135 149 Y CB -0.416 37.944 38.460 -0.166 0.000 0.970 149 Y HN 0.487 nan 8.280 nan 0.000 0.498 150 H N -1.756 117.469 119.070 0.259 0.000 2.423 150 H HA -0.141 4.413 4.556 -0.003 0.000 0.297 150 H C 2.074 177.433 175.328 0.052 0.000 1.075 150 H CA 1.751 57.890 56.048 0.153 0.000 1.342 150 H CB -0.691 29.211 29.762 0.234 0.000 1.395 150 H HN 0.583 nan 8.280 nan 0.000 0.530 151 H N 0.110 119.255 119.070 0.125 0.000 2.293 151 H HA -0.126 4.428 4.556 -0.004 0.000 0.300 151 H C 2.002 177.300 175.328 -0.049 0.000 1.082 151 H CA 1.723 57.790 56.048 0.031 0.000 1.308 151 H CB -0.434 29.337 29.762 0.015 0.000 1.375 151 H HN 0.110 nan 8.280 nan 0.000 0.495 152 F N 0.307 120.207 119.950 -0.082 0.000 2.095 152 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 152 F C 2.790 178.450 175.800 -0.234 0.000 1.104 152 F CA 1.175 59.086 58.000 -0.148 0.000 1.232 152 F CB -0.619 38.324 39.000 -0.096 0.000 0.987 152 F HN 0.358 nan 8.300 nan 0.000 0.475 153 A N -0.089 122.609 122.820 -0.203 0.000 1.902 153 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 153 A C 2.363 179.900 177.584 -0.079 0.000 1.181 153 A CA 1.781 53.699 52.037 -0.200 0.000 0.623 153 A CB -1.311 17.495 19.000 -0.323 0.000 0.818 153 A HN 0.336 nan 8.150 nan 0.000 0.443 154 A N -0.586 122.184 122.820 -0.083 0.000 1.877 154 A HA -0.000 4.318 4.320 -0.003 0.000 0.216 154 A C 2.239 179.751 177.584 -0.120 0.000 1.186 154 A CA 1.855 53.846 52.037 -0.077 0.000 0.620 154 A CB -0.930 18.022 19.000 -0.080 0.000 0.822 154 A HN 0.407 nan 8.150 nan 0.000 0.443 155 V N -0.155 119.633 119.914 -0.209 0.000 2.307 155 V HA -0.207 3.911 4.120 -0.003 0.000 0.245 155 V C 3.051 179.082 176.094 -0.106 0.000 1.045 155 V CA 1.836 64.013 62.300 -0.204 0.000 1.024 155 V CB -1.301 30.322 31.823 -0.333 0.000 0.651 155 V HN 0.605 nan 8.190 nan 0.000 0.449 156 A N 0.722 123.499 122.820 -0.072 0.000 1.940 156 A HA -0.118 4.201 4.320 -0.003 0.000 0.219 156 A C 2.352 179.936 177.584 -0.000 0.000 1.176 156 A CA 1.960 53.991 52.037 -0.009 0.000 0.631 156 A CB -1.149 17.869 19.000 0.030 0.000 0.814 156 A HN 0.554 nan 8.150 nan 0.000 0.446 157 G N -1.139 107.657 108.800 -0.008 0.000 2.534 157 G HA2 0.154 4.112 3.960 -0.003 0.000 0.217 157 G HA3 0.154 4.112 3.960 -0.003 0.000 0.217 157 G C 1.460 176.358 174.900 -0.003 0.000 1.128 157 G CA 1.043 46.147 45.100 0.006 0.000 0.784 157 G HN 0.758 nan 8.290 nan 0.000 0.542 158 A N -0.193 122.614 122.820 -0.021 0.000 2.067 158 A HA 0.352 4.671 4.320 -0.003 0.000 0.217 158 A C 1.584 179.161 177.584 -0.013 0.000 1.156 158 A CA 1.696 53.719 52.037 -0.023 0.000 0.683 158 A CB -0.195 18.779 19.000 -0.042 0.000 0.808 158 A HN 0.597 nan 8.150 nan 0.000 0.455 159 T N -6.243 108.307 114.554 -0.007 0.000 2.865 159 T HA 0.613 4.962 4.350 -0.003 0.000 0.294 159 T C 0.458 175.164 174.700 0.011 0.000 1.119 159 T CA 0.050 62.150 62.100 -0.000 0.000 1.007 159 T CB 1.530 70.395 68.868 -0.004 0.000 1.225 159 T HN 0.535 nan 8.240 nan 0.000 0.515 160 A N 0.714 123.542 122.820 0.012 0.000 2.251 160 A HA 0.456 4.774 4.320 -0.003 0.000 0.209 160 A C 0.938 178.538 177.584 0.027 0.000 1.187 160 A CA -0.186 51.862 52.037 0.019 0.000 0.823 160 A CB -0.730 18.278 19.000 0.013 0.000 0.846 160 A HN 0.742 nan 8.150 nan 0.000 0.486 161 L N 1.356 122.595 121.223 0.026 0.000 2.436 161 L HA 0.255 4.593 4.340 -0.003 0.000 0.265 161 L C -2.024 174.892 176.870 0.076 0.000 1.168 161 L CA -1.921 52.942 54.840 0.038 0.000 0.815 161 L CB 0.519 42.593 42.059 0.024 0.000 1.109 161 L HN 0.105 nan 8.230 nan 0.000 0.462 162 P HA 0.261 nan 4.420 nan 0.000 0.276 162 P C -1.157 176.304 177.300 0.268 0.000 1.244 162 P CA -0.422 62.803 63.100 0.209 0.000 0.801 162 P CB 1.661 33.568 31.700 0.346 0.000 1.006 163 L N 1.086 122.410 121.223 0.168 0.000 2.381 163 L HA 0.762 5.101 4.340 -0.003 0.000 0.268 163 L C -0.910 175.876 176.870 -0.139 0.000 0.997 163 L CA -0.785 54.116 54.840 0.102 0.000 0.818 163 L CB 1.906 44.012 42.059 0.078 0.000 1.310 163 L HN 0.428 nan 8.230 nan 0.000 0.416 164 A N 4.948 127.693 122.820 -0.124 0.000 2.317 164 A HA 0.658 4.976 4.320 -0.003 0.000 0.327 164 A C -0.544 177.018 177.584 -0.036 0.000 1.178 164 A CA -0.616 51.256 52.037 -0.274 0.000 0.817 164 A CB 0.559 19.441 19.000 -0.197 0.000 1.189 164 A HN 0.678 nan 8.150 nan 0.000 0.489 165 I N 2.236 122.789 120.570 -0.028 0.000 2.471 165 I HA -0.001 4.167 4.170 -0.003 0.000 0.286 165 I C -0.538 175.598 176.117 0.031 0.000 1.079 165 I CA 0.113 61.461 61.300 0.081 0.000 1.398 165 I CB 0.345 38.251 38.000 -0.157 0.000 1.403 165 I HN 0.623 nan 8.210 nan 0.000 0.530 166 Y N 7.380 127.692 120.300 0.020 0.000 2.751 166 Y HA 0.219 4.766 4.550 -0.004 0.000 0.333 166 Y C 0.278 176.201 175.900 0.038 0.000 1.122 166 Y CA -1.375 56.702 58.100 -0.038 0.000 1.367 166 Y CB -0.191 38.285 38.460 0.025 0.000 1.242 166 Y HN 0.479 nan 8.280 nan 0.000 0.505 167 N N 4.444 123.141 118.700 -0.004 0.000 2.807 167 N HA -0.011 4.727 4.740 -0.003 0.000 0.259 167 N C -0.970 174.536 175.510 -0.006 0.000 1.149 167 N CA 0.174 53.221 53.050 -0.005 0.000 1.042 167 N CB -0.380 37.983 38.487 -0.207 0.000 1.367 167 N HN 0.451 nan 8.380 nan 0.000 0.516 168 N N 3.949 122.615 118.700 -0.056 0.000 2.904 168 N HA 0.318 5.056 4.740 -0.003 0.000 0.257 168 N C -2.039 173.464 175.510 -0.011 0.000 1.363 168 N CA -2.049 50.919 53.050 -0.137 0.000 0.856 168 N CB 1.111 39.314 38.487 -0.474 0.000 1.166 168 N HN 0.281 nan 8.380 nan 0.000 0.499 169 P HA -0.107 nan 4.420 nan 0.000 0.222 169 P C 1.122 178.455 177.300 0.055 0.000 1.147 169 P CA 1.117 64.270 63.100 0.089 0.000 0.790 169 P CB -0.015 31.739 31.700 0.090 0.000 0.780 170 T N -2.719 111.860 114.554 0.043 0.000 2.962 170 T HA -0.092 4.256 4.350 -0.003 0.000 0.270 170 T C 1.586 176.311 174.700 0.043 0.000 1.088 170 T CA 1.884 64.012 62.100 0.047 0.000 1.127 170 T CB -1.551 67.355 68.868 0.064 0.000 0.883 170 T HN 0.243 nan 8.240 nan 0.000 0.493 171 T N -1.148 113.422 114.554 0.027 0.000 3.086 171 T HA 0.213 4.561 4.350 -0.003 0.000 0.250 171 T C 1.640 176.357 174.700 0.027 0.000 1.074 171 T CA 0.644 62.762 62.100 0.030 0.000 0.988 171 T CB 0.012 68.891 68.868 0.020 0.000 0.988 171 T HN 0.612 nan 8.240 nan 0.000 0.530 172 T N -1.661 112.918 114.554 0.042 0.000 3.051 172 T HA 0.309 4.657 4.350 -0.003 0.000 0.254 172 T C 0.975 175.721 174.700 0.077 0.000 0.916 172 T CA -0.059 62.078 62.100 0.061 0.000 0.894 172 T CB -0.262 68.662 68.868 0.093 0.000 1.251 172 T HN 0.266 nan 8.240 nan 0.000 0.517 173 R N 0.152 120.691 120.500 0.066 0.000 3.722 173 R HA -0.178 4.160 4.340 -0.003 0.000 0.284 173 R C -1.054 175.276 176.300 0.049 0.000 1.165 173 R CA 0.415 56.539 56.100 0.041 0.000 0.779 173 R CB -2.050 28.255 30.300 0.008 0.000 1.179 173 R HN 0.608 nan 8.270 nan 0.000 0.491 174 F N 0.384 120.296 119.950 -0.063 0.000 2.405 174 F HA 0.312 4.838 4.527 -0.002 0.000 0.355 174 F C -0.019 175.706 175.800 -0.127 0.000 1.121 174 F CA -0.148 57.773 58.000 -0.132 0.000 1.112 174 F CB 1.381 40.262 39.000 -0.198 0.000 1.126 174 F HN -0.151 nan 8.300 nan 0.000 0.481 175 T N 7.491 121.654 114.554 -0.651 0.000 2.744 175 T HA 0.308 4.656 4.350 -0.003 0.000 0.291 175 T C -0.526 173.798 174.700 -0.626 0.000 0.957 175 T CA -0.108 61.759 62.100 -0.389 0.000 1.002 175 T CB -0.020 68.703 68.868 -0.243 0.000 0.919 175 T HN 0.308 nan 8.240 nan 0.000 0.468 176 F N 3.563 123.409 119.950 -0.173 0.000 2.494 176 F HA 0.211 4.736 4.527 -0.004 0.000 0.369 176 F C 1.604 177.336 175.800 -0.113 0.000 1.098 176 F CA -0.548 57.414 58.000 -0.063 0.000 1.154 176 F CB 0.287 39.313 39.000 0.043 0.000 1.103 176 F HN 0.517 nan 8.300 nan 0.000 0.549 177 S N 1.383 117.078 115.700 -0.009 0.000 2.584 177 S HA 0.022 4.490 4.470 -0.003 0.000 0.270 177 S C 0.895 175.512 174.600 0.028 0.000 1.346 177 S CA -0.803 57.388 58.200 -0.014 0.000 1.018 177 S CB 0.903 64.074 63.200 -0.049 0.000 0.899 177 S HN 0.610 nan 8.310 nan 0.000 0.542 178 D N 0.803 121.202 120.400 -0.002 0.000 2.149 178 D HA -0.126 4.512 4.640 -0.003 0.000 0.198 178 D C 1.797 178.081 176.300 -0.026 0.000 0.990 178 D CA 1.736 55.724 54.000 -0.020 0.000 0.839 178 D CB -0.279 40.504 40.800 -0.029 0.000 0.948 178 D HN 0.879 nan 8.370 nan 0.000 0.460 179 E N -0.329 119.861 120.200 -0.016 0.000 2.058 179 E HA -0.195 4.154 4.350 -0.003 0.000 0.194 179 E C 2.006 178.606 176.600 0.000 0.000 0.997 179 E CA 0.649 57.041 56.400 -0.014 0.000 0.801 179 E CB -0.111 29.581 29.700 -0.014 0.000 0.746 179 E HN 0.143 nan 8.360 nan 0.000 0.450 180 L N 0.869 122.112 121.223 0.033 0.000 2.093 180 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 180 L C 2.097 179.009 176.870 0.071 0.000 1.085 180 L CA 1.430 56.323 54.840 0.088 0.000 0.755 180 L CB -0.361 41.791 42.059 0.155 0.000 0.904 180 L HN 0.236 nan 8.230 nan 0.000 0.435 181 L N -1.855 119.384 121.223 0.028 0.000 2.042 181 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 181 L C 2.452 179.180 176.870 -0.237 0.000 1.076 181 L CA 1.129 55.897 54.840 -0.119 0.000 0.749 181 L CB -0.772 41.197 42.059 -0.149 0.000 0.893 181 L HN 0.117 nan 8.230 nan 0.000 0.432 182 V N -0.042 119.755 119.914 -0.194 0.000 2.255 182 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 182 V C 2.659 178.649 176.094 -0.173 0.000 1.051 182 V CA 1.858 63.998 62.300 -0.265 0.000 1.018 182 V CB -0.653 31.095 31.823 -0.126 0.000 0.641 182 V HN 0.428 nan 8.190 nan 0.000 0.445 183 R N -0.314 120.185 120.500 -0.001 0.000 2.094 183 R HA -0.166 4.172 4.340 -0.003 0.000 0.239 183 R C 2.285 178.687 176.300 0.170 0.000 1.137 183 R CA 1.719 57.892 56.100 0.122 0.000 0.943 183 R CB -0.560 29.802 30.300 0.104 0.000 0.850 183 R HN 0.425 nan 8.270 nan 0.000 0.433 184 L N -0.010 121.250 121.223 0.062 0.000 2.093 184 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 184 L C 2.598 179.431 176.870 -0.062 0.000 1.085 184 L CA 0.972 55.821 54.840 0.014 0.000 0.755 184 L CB -0.522 41.463 42.059 -0.123 0.000 0.904 184 L HN 0.236 nan 8.230 nan 0.000 0.435 185 A N -1.153 121.473 122.820 -0.322 0.000 2.172 185 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 185 A C 1.740 179.135 177.584 -0.316 0.000 1.154 185 A CA 1.081 52.747 52.037 -0.617 0.000 0.701 185 A CB -0.568 17.612 19.000 -1.367 0.000 0.789 185 A HN 0.393 nan 8.150 nan 0.000 0.465 186 Y N -0.325 119.929 120.300 -0.076 0.000 2.511 186 Y HA 0.288 4.836 4.550 -0.003 0.000 0.279 186 Y C 0.700 176.637 175.900 0.062 0.000 1.157 186 Y CA -1.129 56.971 58.100 -0.001 0.000 1.300 186 Y CB -0.304 38.156 38.460 -0.001 0.000 1.052 186 Y HN 0.154 nan 8.280 nan 0.000 0.529 187 I N 2.646 123.348 120.570 0.220 0.000 2.587 187 I HA -0.016 4.152 4.170 -0.003 0.000 0.284 187 I C -1.301 174.913 176.117 0.162 0.000 1.134 187 I CA -1.279 60.131 61.300 0.184 0.000 1.410 187 I CB 0.825 38.911 38.000 0.143 0.000 1.392 187 I HN -0.032 nan 8.210 nan 0.000 0.545 188 P HA -0.201 nan 4.420 nan 0.000 0.216 188 P C 0.772 178.144 177.300 0.119 0.000 1.154 188 P CA 1.430 64.605 63.100 0.126 0.000 0.865 188 P CB -0.031 31.728 31.700 0.098 0.000 0.789 189 N N -1.101 117.663 118.700 0.107 0.000 2.336 189 N HA 0.009 4.748 4.740 -0.003 0.000 0.189 189 N C 0.178 175.746 175.510 0.097 0.000 1.113 189 N CA 0.107 53.216 53.050 0.098 0.000 0.858 189 N CB -0.477 38.059 38.487 0.082 0.000 0.970 189 N HN 0.188 nan 8.380 nan 0.000 0.471 190 I N 1.527 122.169 120.570 0.121 0.000 2.337 190 I HA 0.214 4.382 4.170 -0.003 0.000 0.291 190 I C 0.671 176.877 176.117 0.149 0.000 1.046 190 I CA -0.373 61.000 61.300 0.121 0.000 1.324 190 I CB 0.903 39.017 38.000 0.189 0.000 1.409 190 I HN -0.116 nan 8.210 nan 0.000 0.494 191 R N 4.604 124.986 120.500 -0.196 0.000 2.531 191 R HA 0.523 4.861 4.340 -0.003 0.000 0.316 191 R C -0.310 175.239 176.300 -1.252 0.000 0.955 191 R CA -0.116 55.728 56.100 -0.426 0.000 1.120 191 R CB 1.072 31.265 30.300 -0.177 0.000 1.361 191 R HN 0.656 nan 8.270 nan 0.000 0.534 192 A N 0.578 122.507 122.820 -1.486 0.000 2.609 192 A HA 0.757 5.075 4.320 -0.003 0.000 0.291 192 A C -1.592 175.503 177.584 -0.815 0.000 1.096 192 A CA -0.602 50.607 52.037 -1.379 0.000 0.684 192 A CB 1.702 19.988 19.000 -1.190 0.000 1.282 192 A HN 0.124 nan 8.150 nan 0.000 0.412 193 I N 0.326 120.627 120.570 -0.449 0.000 2.656 193 I HA 0.477 4.645 4.170 -0.003 0.000 0.292 193 I C -0.471 175.512 176.117 -0.224 0.000 1.144 193 I CA -0.523 60.648 61.300 -0.215 0.000 1.038 193 I CB 1.765 39.741 38.000 -0.041 0.000 1.244 193 I HN 0.819 nan 8.210 nan 0.000 0.420 197 L N 1.724 123.039 121.223 0.152 0.000 2.499 197 L HA 0.267 4.606 4.340 -0.003 0.000 0.273 197 L C -1.688 175.209 176.870 0.046 0.000 1.195 197 L CA -1.393 53.525 54.840 0.129 0.000 0.882 197 L CB -0.323 41.755 42.059 0.032 0.000 1.133 197 L HN 0.231 nan 8.230 nan 0.000 0.483 198 P HA 0.005 nan 4.420 nan 0.000 0.266 198 P C 0.261 177.487 177.300 -0.122 0.000 1.195 198 P CA -0.172 62.864 63.100 -0.106 0.000 0.768 198 P CB 0.939 32.509 31.700 -0.217 0.000 0.838 199 A N 2.998 125.781 122.820 -0.062 0.000 2.019 199 A HA -0.173 4.146 4.320 -0.003 0.000 0.219 199 A C 1.348 178.896 177.584 -0.061 0.000 1.164 199 A CA 1.803 53.818 52.037 -0.036 0.000 0.644 199 A CB -0.857 18.133 19.000 -0.017 0.000 0.805 199 A HN 0.637 nan 8.150 nan 0.000 0.449 200 D N -2.041 118.298 120.400 -0.102 0.000 2.363 200 D HA 0.385 5.023 4.640 -0.003 0.000 0.214 200 D C 0.710 176.908 176.300 -0.171 0.000 1.093 200 D CA 0.532 54.470 54.000 -0.104 0.000 0.837 200 D CB -0.424 40.326 40.800 -0.084 0.000 0.948 200 D HN 0.861 nan 8.370 nan 0.000 0.507 201 A N 0.699 123.344 122.820 -0.292 0.000 2.798 201 A HA -0.250 4.068 4.320 -0.003 0.000 0.282 201 A C 0.380 177.592 177.584 -0.620 0.000 1.464 201 A CA 0.974 52.677 52.037 -0.556 0.000 0.844 201 A CB -2.422 16.437 19.000 -0.234 0.000 1.006 201 A HN 0.350 nan 8.150 nan 0.000 0.577 202 D N -0.958 119.174 120.400 -0.446 0.000 2.563 202 D HA 0.488 5.126 4.640 -0.003 0.000 0.222 202 D C 0.861 177.000 176.300 -0.268 0.000 1.145 202 D CA -0.346 53.494 54.000 -0.267 0.000 1.001 202 D CB -0.325 40.396 40.800 -0.132 0.000 1.049 202 D HN 0.464 nan 8.370 nan 0.000 0.515 203 Y N 1.571 121.810 120.300 -0.101 0.000 2.145 203 Y HA -0.118 4.430 4.550 -0.003 0.000 0.286 203 Y C 2.503 178.382 175.900 -0.035 0.000 1.145 203 Y CA 1.183 59.203 58.100 -0.132 0.000 1.148 203 Y CB -0.657 37.639 38.460 -0.274 0.000 0.981 203 Y HN 0.415 nan 8.280 nan 0.000 0.507 204 A N 0.447 123.342 122.820 0.125 0.000 1.908 204 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 204 A C 2.591 180.209 177.584 0.056 0.000 1.181 204 A CA 1.992 54.077 52.037 0.080 0.000 0.627 204 A CB -1.553 17.480 19.000 0.054 0.000 0.818 204 A HN 0.492 nan 8.150 nan 0.000 0.445 205 G N -0.744 108.072 108.800 0.028 0.000 2.402 205 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 205 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 205 G C 1.481 176.398 174.900 0.028 0.000 1.162 205 G CA 1.119 46.228 45.100 0.015 0.000 0.777 205 G HN 0.677 nan 8.290 nan 0.000 0.539 206 E N 0.030 120.255 120.200 0.041 0.000 2.051 206 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 206 E C 2.519 179.176 176.600 0.095 0.000 0.991 206 E CA 0.692 57.135 56.400 0.071 0.000 0.799 206 E CB -0.221 29.549 29.700 0.117 0.000 0.748 206 E HN 0.442 nan 8.360 nan 0.000 0.449 207 L N 0.400 121.703 121.223 0.133 0.000 2.046 207 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 207 L C 2.661 179.573 176.870 0.070 0.000 1.077 207 L CA 1.118 56.031 54.840 0.121 0.000 0.747 207 L CB -0.466 41.682 42.059 0.148 0.000 0.896 207 L HN 0.224 nan 8.230 nan 0.000 0.432 208 A N -0.208 122.645 122.820 0.055 0.000 1.972 208 A HA -0.217 4.102 4.320 -0.003 0.000 0.219 208 A C 2.461 180.059 177.584 0.023 0.000 1.169 208 A CA 1.571 53.629 52.037 0.035 0.000 0.635 208 A CB -0.512 18.505 19.000 0.028 0.000 0.810 208 A HN 0.344 nan 8.150 nan 0.000 0.446 209 R N -0.584 119.929 120.500 0.021 0.000 2.062 209 R HA 0.053 4.391 4.340 -0.003 0.000 0.229 209 R C 1.906 178.204 176.300 -0.003 0.000 1.128 209 R CA 1.241 57.345 56.100 0.007 0.000 0.960 209 R CB -0.256 30.047 30.300 0.005 0.000 0.855 209 R HN 0.516 nan 8.270 nan 0.000 0.432 210 L N -0.091 121.134 121.223 0.003 0.000 2.095 210 L HA -0.020 4.319 4.340 -0.003 0.000 0.204 210 L C 2.688 179.541 176.870 -0.030 0.000 1.080 210 L CA 0.855 55.682 54.840 -0.021 0.000 0.759 210 L CB -0.388 41.665 42.059 -0.010 0.000 0.914 210 L HN 0.156 nan 8.230 nan 0.000 0.439 211 R N 0.213 120.716 120.500 0.005 0.000 2.096 211 R HA -0.185 4.153 4.340 -0.003 0.000 0.240 211 R C -0.226 176.069 176.300 -0.009 0.000 1.139 211 R CA 1.742 57.849 56.100 0.012 0.000 0.952 211 R CB -1.683 28.639 30.300 0.037 0.000 0.854 211 R HN 0.363 nan 8.270 nan 0.000 0.436 212 P HA -0.099 nan 4.420 nan 0.000 0.221 212 P C 0.499 177.783 177.300 -0.027 0.000 1.150 212 P CA 1.354 64.450 63.100 -0.008 0.000 0.800 212 P CB 0.086 31.786 31.700 -0.000 0.000 0.787 213 K N -1.424 118.941 120.400 -0.058 0.000 2.242 213 K HA 0.139 4.457 4.320 -0.003 0.000 0.200 213 K C 0.916 177.396 176.600 -0.200 0.000 1.050 213 K CA 0.220 56.453 56.287 -0.089 0.000 0.981 213 K CB -0.056 32.394 32.500 -0.085 0.000 0.795 213 K HN 0.124 nan 8.250 nan 0.000 0.477 214 L N 1.965 123.034 121.223 -0.257 0.000 2.456 214 L HA 0.126 4.464 4.340 -0.003 0.000 0.257 214 L C 0.675 177.310 176.870 -0.392 0.000 1.162 214 L CA -0.709 53.847 54.840 -0.473 0.000 0.808 214 L CB 0.868 42.611 42.059 -0.526 0.000 1.136 214 L HN 0.157 nan 8.230 nan 0.000 0.466 215 S N -0.465 114.916 115.700 -0.532 0.000 2.566 215 S HA 0.003 4.472 4.470 -0.003 0.000 0.280 215 S C -0.336 174.263 174.600 -0.001 0.000 1.343 215 S CA -0.923 57.161 58.200 -0.193 0.000 1.036 215 S CB 0.234 63.378 63.200 -0.094 0.000 0.866 215 S HN 0.439 nan 8.310 nan 0.000 0.526 216 D N 1.948 122.388 120.400 0.066 0.000 2.525 216 D HA 0.101 4.739 4.640 -0.003 0.000 0.235 216 D C 0.524 176.888 176.300 0.106 0.000 1.137 216 D CA 0.926 54.973 54.000 0.078 0.000 0.868 216 D CB -0.072 40.774 40.800 0.077 0.000 1.180 216 D HN 0.622 nan 8.370 nan 0.000 0.465 217 D N 0.168 120.627 120.400 0.099 0.000 3.079 217 D HA -0.265 4.373 4.640 -0.003 0.000 0.214 217 D C 0.161 176.530 176.300 0.116 0.000 1.145 217 D CA 0.397 54.453 54.000 0.093 0.000 0.958 217 D CB -1.629 39.215 40.800 0.073 0.000 1.117 217 D HN 0.352 nan 8.370 nan 0.000 0.416 218 F N 1.550 121.482 119.950 -0.030 0.000 2.608 218 F HA 0.250 4.775 4.527 -0.003 0.000 0.380 218 F C 0.923 176.693 175.800 -0.049 0.000 1.083 218 F CA 0.154 58.117 58.000 -0.062 0.000 1.266 218 F CB 0.535 39.475 39.000 -0.101 0.000 1.076 218 F HN 0.046 nan 8.300 nan 0.000 0.574 219 A N 8.206 130.773 122.820 -0.422 0.000 2.310 219 A HA 0.504 4.822 4.320 -0.003 0.000 0.300 219 A C -0.376 177.072 177.584 -0.227 0.000 1.269 219 A CA -0.517 51.380 52.037 -0.233 0.000 0.909 219 A CB -0.467 18.426 19.000 -0.179 0.000 1.144 219 A HN 0.699 nan 8.150 nan 0.000 0.540 220 I N 3.444 123.984 120.570 -0.050 0.000 2.328 220 I HA 0.498 4.666 4.170 -0.003 0.000 0.287 220 I C 0.873 176.950 176.117 -0.066 0.000 1.012 220 I CA -0.063 61.207 61.300 -0.049 0.000 1.195 220 I CB 1.566 39.573 38.000 0.012 0.000 1.350 220 I HN 0.691 nan 8.210 nan 0.000 0.464 221 G N 4.989 113.739 108.800 -0.084 0.000 3.042 221 G HA2 0.723 4.681 3.960 -0.003 0.000 0.278 221 G HA3 0.723 4.681 3.960 -0.003 0.000 0.278 221 G C -1.797 172.975 174.900 -0.214 0.000 1.371 221 G CA -0.404 44.722 45.100 0.043 0.000 1.009 221 G HN 0.357 nan 8.290 nan 0.000 0.523 222 Y N -0.721 119.741 120.300 0.269 0.000 2.581 222 Y HA 0.636 5.184 4.550 -0.003 0.000 0.345 222 Y C 0.484 176.512 175.900 0.213 0.000 1.036 222 Y CA -0.647 57.544 58.100 0.152 0.000 1.042 222 Y CB 2.741 41.204 38.460 0.005 0.000 1.289 222 Y HN 0.776 nan 8.280 nan 0.000 0.471 223 S N -0.030 115.802 115.700 0.219 0.000 2.667 223 S HA 0.878 5.346 4.470 -0.003 0.000 0.292 223 S C -0.240 174.275 174.600 -0.143 0.000 1.126 223 S CA -0.543 57.710 58.200 0.088 0.000 0.881 223 S CB 1.813 65.016 63.200 0.005 0.000 1.132 223 S HN 1.738 nan 8.310 nan 0.000 0.492 224 G N 1.470 110.074 108.800 -0.328 0.000 2.721 224 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.462 224 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.462 224 G C -0.192 174.018 174.900 -1.150 0.000 1.062 224 G CA -0.228 44.275 45.100 -0.995 0.000 1.233 224 G HN 0.625 nan 8.290 nan 0.000 0.545 225 D N 0.360 120.338 120.400 -0.702 0.000 2.182 225 D HA -0.111 4.527 4.640 -0.003 0.000 0.201 225 D C 2.237 177.720 176.300 -1.361 0.000 0.986 225 D CA 2.066 55.725 54.000 -0.569 0.000 0.847 225 D CB -0.155 40.563 40.800 -0.136 0.000 0.942 225 D HN 0.880 nan 8.370 nan 0.000 0.467 226 W N 0.336 120.907 121.300 -1.215 0.000 2.611 226 W HA 0.181 4.839 4.660 -0.003 0.000 0.251 226 W C 1.671 177.811 176.519 -0.630 0.000 1.265 226 W CA 0.677 57.197 57.345 -1.376 0.000 1.295 226 W CB -0.551 28.509 29.460 -0.667 0.000 1.129 226 W HN -0.080 nan 8.180 nan 0.000 0.630 227 G N -1.004 107.295 108.800 -0.834 0.000 3.192 227 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.239 227 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.239 227 G C 0.781 175.286 174.900 -0.658 0.000 1.084 227 G CA 0.506 45.312 45.100 -0.490 0.000 0.784 227 G HN 0.289 nan 8.290 nan 0.000 0.540 228 C N 0.497 119.301 119.300 -0.828 0.000 2.464 228 C HA 0.073 4.531 4.460 -0.003 0.000 0.278 228 C C 3.036 177.522 174.990 -0.840 0.000 1.375 228 C CA 1.308 59.771 59.018 -0.925 0.000 1.761 228 C CB -0.539 26.398 27.740 -1.338 0.000 1.944 228 C HN 0.420 nan 8.230 nan 0.000 0.509 229 T N 1.097 115.222 114.554 -0.715 0.000 2.674 229 T HA -0.160 4.189 4.350 -0.003 0.000 0.265 229 T C 1.343 175.811 174.700 -0.387 0.000 1.039 229 T CA 1.733 63.565 62.100 -0.447 0.000 1.150 229 T CB -0.376 68.341 68.868 -0.251 0.000 0.864 229 T HN 0.497 nan 8.240 nan 0.000 0.427 230 D N 1.330 121.478 120.400 -0.420 0.000 2.123 230 D HA -0.050 4.588 4.640 -0.003 0.000 0.196 230 D C 2.362 178.219 176.300 -0.738 0.000 0.992 230 D CA 1.314 55.053 54.000 -0.435 0.000 0.833 230 D CB -0.490 40.128 40.800 -0.303 0.000 0.954 230 D HN 0.406 nan 8.370 nan 0.000 0.455 231 A N 0.396 122.491 122.820 -1.207 0.000 1.877 231 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 231 A C 2.400 179.665 177.584 -0.533 0.000 1.186 231 A CA 2.207 53.448 52.037 -1.327 0.000 0.620 231 A CB -0.913 17.245 19.000 -1.403 0.000 0.822 231 A HN 0.227 nan 8.150 nan 0.000 0.443 232 T N 0.572 114.898 114.554 -0.381 0.000 2.708 232 T HA -0.079 4.269 4.350 -0.003 0.000 0.266 232 T C 1.805 176.424 174.700 -0.134 0.000 1.037 232 T CA 1.450 63.446 62.100 -0.174 0.000 1.146 232 T CB -0.428 68.355 68.868 -0.141 0.000 0.865 232 T HN 0.350 nan 8.240 nan 0.000 0.435 233 L N 0.810 121.933 121.223 -0.167 0.000 2.127 233 L HA -0.101 4.238 4.340 -0.003 0.000 0.211 233 L C 2.838 179.663 176.870 -0.075 0.000 1.089 233 L CA 1.102 55.881 54.840 -0.103 0.000 0.757 233 L CB -0.547 41.451 42.059 -0.100 0.000 0.899 233 L HN 0.254 nan 8.230 nan 0.000 0.434 234 A N -0.936 121.820 122.820 -0.106 0.000 2.167 234 A HA 0.245 4.563 4.320 -0.003 0.000 0.214 234 A C 1.744 179.329 177.584 0.002 0.000 1.151 234 A CA 1.082 53.096 52.037 -0.037 0.000 0.735 234 A CB -0.173 18.822 19.000 -0.009 0.000 0.802 234 A HN 0.524 nan 8.150 nan 0.000 0.467 235 G N -2.434 106.361 108.800 -0.007 0.000 2.273 235 G HA2 0.108 4.066 3.960 -0.003 0.000 0.162 235 G HA3 0.108 4.066 3.960 -0.003 0.000 0.162 235 G C 0.621 175.564 174.900 0.071 0.000 1.006 235 G CA -0.021 45.100 45.100 0.034 0.000 0.704 235 G HN 1.213 nan 8.290 nan 0.000 0.487 236 G N 0.138 108.988 108.800 0.085 0.000 2.414 236 G HA2 0.394 4.352 3.960 -0.003 0.000 0.236 236 G HA3 0.394 4.352 3.960 -0.003 0.000 0.236 236 G C 0.509 175.474 174.900 0.109 0.000 1.293 236 G CA 0.521 45.735 45.100 0.190 0.000 0.869 236 G HN 0.081 nan 8.290 nan 0.000 0.556 237 D N -0.155 120.305 120.400 0.101 0.000 2.305 237 D HA 0.072 4.710 4.640 -0.003 0.000 0.206 237 D C 0.861 177.180 176.300 0.032 0.000 0.974 237 D CA 1.121 55.153 54.000 0.052 0.000 0.871 237 D CB 0.464 41.283 40.800 0.031 0.000 0.947 237 D HN 0.351 nan 8.370 nan 0.000 0.516 238 T N -0.223 114.358 114.554 0.046 0.000 2.933 238 T HA 0.221 4.570 4.350 -0.003 0.000 0.305 238 T C -1.680 173.068 174.700 0.080 0.000 1.092 238 T CA -0.727 61.343 62.100 -0.050 0.000 1.008 238 T CB 2.139 70.823 68.868 -0.307 0.000 1.102 238 T HN -0.030 nan 8.240 nan 0.000 0.469 239 W N 4.294 125.493 121.300 -0.168 0.000 2.296 239 W HA 0.545 5.204 4.660 -0.002 0.000 0.316 239 W C -1.812 174.626 176.519 -0.135 0.000 1.022 239 W CA -2.328 54.962 57.345 -0.093 0.000 1.324 239 W CB -0.115 29.302 29.460 -0.073 0.000 1.227 239 W HN 0.658 nan 8.180 nan 0.000 0.409 240 Y N 4.853 125.279 120.300 0.209 0.000 2.613 240 Y HA 0.231 4.779 4.550 -0.003 0.000 0.354 240 Y C 0.946 176.700 175.900 -0.244 0.000 1.063 240 Y CA 0.135 58.213 58.100 -0.036 0.000 1.384 240 Y CB 0.540 38.911 38.460 -0.149 0.000 1.199 240 Y HN 0.279 nan 8.280 nan 0.000 0.517 241 S N 2.497 118.010 115.700 -0.311 0.000 2.437 241 S HA 0.361 4.829 4.470 -0.003 0.000 0.305 241 S C 0.745 175.253 174.600 -0.154 0.000 1.109 241 S CA -0.703 57.151 58.200 -0.577 0.000 1.099 241 S CB 0.835 63.117 63.200 -1.529 0.000 1.004 241 S HN 0.474 nan 8.310 nan 0.000 0.475 242 V N 5.830 125.746 119.914 0.004 0.000 2.283 242 V HA -0.057 4.061 4.120 -0.003 0.000 0.243 242 V C 2.369 178.584 176.094 0.201 0.000 1.039 242 V CA 1.794 64.156 62.300 0.102 0.000 1.016 242 V CB -0.675 31.166 31.823 0.029 0.000 0.650 242 V HN 0.772 nan 8.190 nan 0.000 0.449 243 V N 0.442 120.576 119.914 0.366 0.000 2.490 243 V HA -0.216 3.902 4.120 -0.003 0.000 0.250 243 V C 2.553 178.763 176.094 0.194 0.000 1.061 243 V CA 2.144 64.706 62.300 0.436 0.000 1.064 243 V CB -0.426 31.787 31.823 0.649 0.000 0.670 243 V HN 0.513 nan 8.190 nan 0.000 0.461 244 A N -0.055 122.750 122.820 -0.026 0.000 2.019 244 A HA -0.011 4.307 4.320 -0.003 0.000 0.219 244 A C 2.300 179.871 177.584 -0.021 0.000 1.164 244 A CA 1.545 53.526 52.037 -0.094 0.000 0.644 244 A CB -1.181 17.622 19.000 -0.328 0.000 0.805 244 A HN 0.680 nan 8.150 nan 0.000 0.449 245 G N -1.089 107.727 108.800 0.027 0.000 2.498 245 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.219 245 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.219 245 G C 1.274 176.197 174.900 0.037 0.000 1.119 245 G CA 1.350 46.473 45.100 0.039 0.000 0.766 245 G HN 0.484 nan 8.290 nan 0.000 0.552 246 L N -1.413 119.853 121.223 0.072 0.000 2.624 246 L HA 0.532 4.870 4.340 -0.003 0.000 0.222 246 L C 0.664 177.580 176.870 0.077 0.000 1.046 246 L CA 0.552 55.435 54.840 0.073 0.000 0.872 246 L CB 0.529 42.653 42.059 0.107 0.000 1.190 246 L HN 0.014 nan 8.230 nan 0.000 0.487 247 L N 1.889 123.180 121.223 0.113 0.000 2.637 247 L HA 0.354 4.693 4.340 -0.003 0.000 0.241 247 L C -1.662 175.279 176.870 0.119 0.000 1.398 247 L CA -0.929 53.986 54.840 0.125 0.000 0.895 247 L CB 0.892 43.065 42.059 0.190 0.000 1.183 247 L HN -0.026 nan 8.230 nan 0.000 0.497 248 P HA -0.098 nan 4.420 nan 0.000 0.219 248 P C 1.626 178.957 177.300 0.052 0.000 1.150 248 P CA 0.856 63.971 63.100 0.025 0.000 0.814 248 P CB 0.600 32.292 31.700 -0.013 0.000 0.787 249 V N 2.601 122.551 119.914 0.060 0.000 2.237 249 V HA -0.122 3.996 4.120 -0.003 0.000 0.245 249 V C 0.040 176.200 176.094 0.111 0.000 1.046 249 V CA 2.887 65.224 62.300 0.062 0.000 1.007 249 V CB -2.606 29.240 31.823 0.037 0.000 0.638 249 V HN 0.190 nan 8.190 nan 0.000 0.445 250 P HA -0.109 nan 4.420 nan 0.000 0.218 250 P C 1.565 179.127 177.300 0.436 0.000 1.149 250 P CA 2.003 65.249 63.100 0.243 0.000 0.817 250 P CB -0.054 31.739 31.700 0.155 0.000 0.785 251 A N -0.004 123.060 122.820 0.407 0.000 1.933 251 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 251 A C 2.219 179.937 177.584 0.223 0.000 1.175 251 A CA 1.380 53.587 52.037 0.282 0.000 0.628 251 A CB -1.571 17.435 19.000 0.010 0.000 0.814 251 A HN 0.175 nan 8.150 nan 0.000 0.444 252 L N -0.214 121.089 121.223 0.133 0.000 2.093 252 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 252 L C 2.548 179.495 176.870 0.130 0.000 1.085 252 L CA 2.486 57.386 54.840 0.100 0.000 0.755 252 L CB -0.653 41.434 42.059 0.046 0.000 0.904 252 L HN 0.620 nan 8.230 nan 0.000 0.435 253 Q N -0.550 119.334 119.800 0.141 0.000 2.061 253 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 253 Q C 1.217 177.309 176.000 0.153 0.000 0.984 253 Q CA 1.334 57.213 55.803 0.127 0.000 0.846 253 Q CB -0.314 28.496 28.738 0.120 0.000 0.902 253 Q HN 0.410 nan 8.270 nan 0.000 0.421 257 A N 1.666 124.521 122.820 0.058 0.000 1.902 257 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 257 A C 2.164 179.764 177.584 0.025 0.000 1.181 257 A CA 2.359 54.421 52.037 0.042 0.000 0.623 257 A CB -0.549 18.481 19.000 0.049 0.000 0.818 257 A HN 0.340 nan 8.150 nan 0.000 0.443 258 A N -0.784 122.048 122.820 0.020 0.000 1.902 258 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 258 A C 2.126 179.707 177.584 -0.005 0.000 1.181 258 A CA 1.691 53.721 52.037 -0.011 0.000 0.623 258 A CB -0.603 18.368 19.000 -0.047 0.000 0.818 258 A HN 0.650 nan 8.150 nan 0.000 0.443 259 Q N -0.849 118.960 119.800 0.014 0.000 2.124 259 Q HA -0.066 4.273 4.340 -0.003 0.000 0.202 259 Q C 2.150 178.157 176.000 0.012 0.000 0.977 259 Q CA 1.255 57.067 55.803 0.015 0.000 0.850 259 Q CB -0.324 28.429 28.738 0.026 0.000 0.901 259 Q HN 0.678 nan 8.270 nan 0.000 0.429 260 A N 0.061 122.890 122.820 0.014 0.000 2.235 260 A HA 0.213 4.531 4.320 -0.003 0.000 0.208 260 A C 1.469 179.058 177.584 0.008 0.000 1.172 260 A CA 0.762 52.807 52.037 0.012 0.000 0.786 260 A CB -0.464 18.545 19.000 0.015 0.000 0.804 260 A HN 0.464 nan 8.150 nan 0.000 0.479 261 G N -0.136 108.666 108.800 0.004 0.000 2.198 261 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 261 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 261 G C -0.114 174.788 174.900 0.002 0.000 1.025 261 G CA 0.285 45.385 45.100 -0.000 0.000 0.769 261 G HN 0.716 nan 8.290 nan 0.000 0.507 262 N N 0.721 119.424 118.700 0.006 0.000 2.968 262 N HA 0.509 5.247 4.740 -0.003 0.000 0.271 262 N C 1.704 177.218 175.510 0.007 0.000 1.174 262 N CA 0.096 53.152 53.050 0.009 0.000 1.096 262 N CB 0.717 39.213 38.487 0.015 0.000 1.403 262 N HN 0.423 nan 8.380 nan 0.000 0.522 263 A N 1.413 124.234 122.820 0.002 0.000 1.908 263 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 263 A C 2.109 179.696 177.584 0.006 0.000 1.181 263 A CA 1.209 53.245 52.037 -0.002 0.000 0.627 263 A CB -0.022 18.975 19.000 -0.004 0.000 0.818 263 A HN 0.399 nan 8.150 nan 0.000 0.445 264 E N -0.419 119.786 120.200 0.009 0.000 2.072 264 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 264 E C 1.958 178.570 176.600 0.019 0.000 0.985 264 E CA 1.151 57.559 56.400 0.013 0.000 0.801 264 E CB -0.410 29.297 29.700 0.011 0.000 0.750 264 E HN 0.818 nan 8.360 nan 0.000 0.452 265 E N 0.579 120.791 120.200 0.020 0.000 2.051 265 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 265 E C 1.984 178.607 176.600 0.039 0.000 0.991 265 E CA 1.030 57.447 56.400 0.027 0.000 0.799 265 E CB 0.013 29.729 29.700 0.027 0.000 0.748 265 E HN 0.162 nan 8.360 nan 0.000 0.449 266 A N 1.322 124.162 122.820 0.033 0.000 1.883 266 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 266 A C 2.033 179.646 177.584 0.047 0.000 1.186 266 A CA 1.905 53.965 52.037 0.038 0.000 0.624 266 A CB -0.404 18.601 19.000 0.008 0.000 0.822 266 A HN 0.143 nan 8.150 nan 0.000 0.444 267 K N -0.890 119.530 120.400 0.034 0.000 2.097 267 K HA -0.138 4.181 4.320 -0.003 0.000 0.206 267 K C 2.369 179.002 176.600 0.054 0.000 1.049 267 K CA 1.415 57.728 56.287 0.044 0.000 0.933 267 K CB -0.177 32.341 32.500 0.030 0.000 0.717 267 K HN 0.487 nan 8.250 nan 0.000 0.442 268 R N 1.226 121.751 120.500 0.042 0.000 2.073 268 R HA -0.125 4.213 4.340 -0.003 0.000 0.234 268 R C 2.141 178.468 176.300 0.045 0.000 1.134 268 R CA 1.340 57.461 56.100 0.034 0.000 0.952 268 R CB -0.249 30.065 30.300 0.023 0.000 0.850 268 R HN 0.131 nan 8.270 nan 0.000 0.433 269 L N 0.290 121.558 121.223 0.075 0.000 2.056 269 L HA -0.159 4.180 4.340 -0.003 0.000 0.207 269 L C 2.207 179.207 176.870 0.216 0.000 1.078 269 L CA 1.521 56.435 54.840 0.124 0.000 0.749 269 L CB -0.535 41.622 42.059 0.164 0.000 0.901 269 L HN 0.273 nan 8.230 nan 0.000 0.433 270 D N 0.222 120.744 120.400 0.202 0.000 2.123 270 D HA -0.210 4.429 4.640 -0.003 0.000 0.196 270 D C 2.158 178.542 176.300 0.139 0.000 0.992 270 D CA 1.374 55.524 54.000 0.251 0.000 0.833 270 D CB 0.123 41.050 40.800 0.211 0.000 0.954 270 D HN 0.270 nan 8.370 nan 0.000 0.455 271 A N -0.476 122.387 122.820 0.072 0.000 2.019 271 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 271 A C 2.307 179.836 177.584 -0.091 0.000 1.164 271 A CA 2.319 54.356 52.037 0.000 0.000 0.644 271 A CB -1.214 17.793 19.000 0.011 0.000 0.805 271 A HN 0.469 nan 8.150 nan 0.000 0.449 272 T N -3.624 110.861 114.554 -0.116 0.000 2.915 272 T HA -0.075 4.273 4.350 -0.003 0.000 0.269 272 T C 1.348 175.786 174.700 -0.436 0.000 1.071 272 T CA 1.283 63.229 62.100 -0.255 0.000 1.132 272 T CB -0.555 68.132 68.868 -0.301 0.000 0.878 272 T HN 0.290 nan 8.240 nan 0.000 0.479 273 F N 1.203 120.851 119.950 -0.504 0.000 2.789 273 F HA 0.303 4.828 4.527 -0.003 0.000 0.300 273 F C 2.504 177.638 175.800 -1.109 0.000 1.132 273 F CA -0.189 57.237 58.000 -0.957 0.000 1.404 273 F CB -0.293 37.716 39.000 -1.651 0.000 1.114 273 F HN 0.146 nan 8.300 nan 0.000 0.584 274 Q N 1.587 121.079 119.800 -0.513 0.000 2.096 274 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 274 Q C -0.807 175.128 176.000 -0.108 0.000 0.982 274 Q CA 1.992 57.643 55.803 -0.254 0.000 0.850 274 Q CB -1.494 27.215 28.738 -0.049 0.000 0.901 274 Q HN 0.146 nan 8.270 nan 0.000 0.422 275 P HA -0.156 nan 4.420 nan 0.000 0.216 275 P C 1.153 178.425 177.300 -0.047 0.000 1.153 275 P CA 0.984 64.045 63.100 -0.064 0.000 0.858 275 P CB -0.088 31.564 31.700 -0.080 0.000 0.789 276 L N -1.878 119.262 121.223 -0.139 0.000 2.056 276 L HA -0.044 4.294 4.340 -0.003 0.000 0.207 276 L C 2.237 179.033 176.870 -0.124 0.000 1.078 276 L CA 1.629 56.371 54.840 -0.163 0.000 0.749 276 L CB -1.231 40.675 42.059 -0.255 0.000 0.901 276 L HN 0.035 nan 8.230 nan 0.000 0.433 277 W N -0.833 120.347 121.300 -0.200 0.000 2.318 277 W HA -0.306 4.352 4.660 -0.003 0.000 0.313 277 W C 2.463 178.937 176.519 -0.073 0.000 1.221 277 W CA 0.322 57.629 57.345 -0.064 0.000 1.266 277 W CB -0.366 29.159 29.460 0.107 0.000 1.150 277 W HN 0.295 nan 8.180 nan 0.000 0.496 278 A N 0.423 123.348 122.820 0.176 0.000 1.902 278 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 278 A C 1.906 179.510 177.584 0.034 0.000 1.181 278 A CA 1.386 53.448 52.037 0.042 0.000 0.623 278 A CB -1.004 18.015 19.000 0.032 0.000 0.818 278 A HN 0.295 nan 8.150 nan 0.000 0.443 279 L N -1.711 119.597 121.223 0.142 0.000 2.056 279 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 279 L C 2.478 179.597 176.870 0.415 0.000 1.078 279 L CA 0.992 56.010 54.840 0.297 0.000 0.749 279 L CB -0.615 41.664 42.059 0.366 0.000 0.901 279 L HN 0.295 nan 8.230 nan 0.000 0.433 280 F N 0.983 121.065 119.950 0.221 0.000 2.091 280 F HA -0.267 4.259 4.527 -0.002 0.000 0.299 280 F C 2.505 178.260 175.800 -0.074 0.000 1.103 280 F CA 1.401 59.522 58.000 0.202 0.000 1.228 280 F CB -0.914 38.325 39.000 0.398 0.000 0.984 280 F HN 0.018 nan 8.300 nan 0.000 0.477 281 K N -0.246 120.054 120.400 -0.167 0.000 2.097 281 K HA -0.186 4.133 4.320 -0.003 0.000 0.205 281 K C 2.044 178.471 176.600 -0.289 0.000 1.050 281 K CA 1.452 57.441 56.287 -0.496 0.000 0.938 281 K CB -0.253 31.838 32.500 -0.682 0.000 0.718 281 K HN 0.267 nan 8.250 nan 0.000 0.442 282 E N -0.448 119.572 120.200 -0.300 0.000 2.072 282 E HA -0.103 4.245 4.350 -0.003 0.000 0.190 282 E C 0.854 177.131 176.600 -0.539 0.000 0.982 282 E CA 1.016 57.088 56.400 -0.547 0.000 0.803 282 E CB 0.215 29.352 29.700 -0.938 0.000 0.755 282 E HN 0.212 nan 8.360 nan 0.000 0.453 283 F N -0.658 119.329 119.950 0.062 0.000 2.746 283 F HA 0.371 4.896 4.527 -0.003 0.000 0.313 283 F C 0.550 176.397 175.800 0.078 0.000 1.095 283 F CA 0.543 58.587 58.000 0.073 0.000 1.224 283 F CB 1.465 40.523 39.000 0.096 0.000 1.060 283 F HN 0.054 nan 8.300 nan 0.000 0.584 284 G N 0.737 109.672 108.800 0.224 0.000 3.039 284 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.686 284 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.686 284 G C 0.701 175.681 174.900 0.134 0.000 1.066 284 G CA -0.100 45.100 45.100 0.168 0.000 0.774 284 G HN 0.371 nan 8.290 nan 0.000 0.591 285 S N 2.100 117.784 115.700 -0.027 0.000 2.382 285 S HA -0.135 4.333 4.470 -0.003 0.000 0.228 285 S C 2.396 176.875 174.600 -0.201 0.000 1.027 285 S CA 1.651 59.545 58.200 -0.510 0.000 0.991 285 S CB -0.181 62.464 63.200 -0.925 0.000 0.823 285 S HN 1.351 nan 8.310 nan 0.000 0.469 286 I N 1.559 122.126 120.570 -0.005 0.000 2.208 286 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 286 I C 2.826 179.083 176.117 0.233 0.000 1.097 286 I CA 1.426 62.807 61.300 0.136 0.000 1.363 286 I CB -0.077 38.021 38.000 0.163 0.000 1.051 286 I HN 0.253 nan 8.210 nan 0.000 0.413 287 R N -0.312 120.286 120.500 0.163 0.000 2.075 287 R HA -0.109 4.230 4.340 -0.003 0.000 0.232 287 R C 2.148 178.570 176.300 0.203 0.000 1.126 287 R CA 1.544 57.735 56.100 0.151 0.000 0.963 287 R CB -0.388 29.971 30.300 0.098 0.000 0.858 287 R HN 0.292 nan 8.270 nan 0.000 0.435 288 V N 0.995 121.057 119.914 0.246 0.000 2.358 288 V HA -0.213 3.906 4.120 -0.003 0.000 0.246 288 V C 2.114 178.406 176.094 0.330 0.000 1.047 288 V CA 1.462 63.964 62.300 0.336 0.000 1.035 288 V CB -0.340 31.842 31.823 0.597 0.000 0.658 288 V HN 0.210 nan 8.190 nan 0.000 0.452 289 I N -1.177 119.562 120.570 0.281 0.000 2.439 289 I HA -0.167 4.001 4.170 -0.003 0.000 0.251 289 I C 2.150 178.355 176.117 0.147 0.000 1.139 289 I CA 1.422 62.861 61.300 0.231 0.000 1.438 289 I CB -0.344 37.744 38.000 0.145 0.000 1.085 289 I HN 0.258 nan 8.210 nan 0.000 0.427 290 Y N 0.309 120.670 120.300 0.101 0.000 2.181 290 Y HA -0.266 4.282 4.550 -0.004 0.000 0.288 290 Y C 2.537 178.479 175.900 0.070 0.000 1.146 290 Y CA 1.845 59.988 58.100 0.073 0.000 1.164 290 Y CB -0.796 37.689 38.460 0.041 0.000 0.982 290 Y HN 0.221 nan 8.280 nan 0.000 0.515 291 A N 0.029 122.990 122.820 0.234 0.000 1.883 291 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 291 A C 2.426 180.087 177.584 0.128 0.000 1.186 291 A CA 2.142 54.268 52.037 0.147 0.000 0.624 291 A CB -1.387 17.682 19.000 0.115 0.000 0.822 291 A HN 0.441 nan 8.150 nan 0.000 0.444 292 A N -0.323 122.587 122.820 0.150 0.000 1.902 292 A HA 0.154 4.473 4.320 -0.003 0.000 0.217 292 A C 2.519 180.160 177.584 0.094 0.000 1.181 292 A CA 2.202 54.316 52.037 0.128 0.000 0.623 292 A CB -1.049 18.056 19.000 0.175 0.000 0.818 292 A HN 1.125 nan 8.150 nan 0.000 0.443 293 A N 0.123 122.991 122.820 0.081 0.000 1.933 293 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 293 A C 2.000 179.616 177.584 0.053 0.000 1.175 293 A CA 1.615 53.679 52.037 0.045 0.000 0.628 293 A CB -0.650 18.342 19.000 -0.014 0.000 0.814 293 A HN 0.613 nan 8.150 nan 0.000 0.444 294 N N -0.069 118.676 118.700 0.075 0.000 2.120 294 N HA -0.101 4.638 4.740 -0.003 0.000 0.188 294 N C 1.752 177.295 175.510 0.054 0.000 1.024 294 N CA 1.617 54.709 53.050 0.070 0.000 0.852 294 N CB -0.310 38.229 38.487 0.086 0.000 1.003 294 N HN 0.532 nan 8.380 nan 0.000 0.424 295 I N 1.383 121.986 120.570 0.056 0.000 2.264 295 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 295 I C 1.711 177.849 176.117 0.035 0.000 1.111 295 I CA 1.012 62.338 61.300 0.043 0.000 1.382 295 I CB -0.101 37.926 38.000 0.046 0.000 1.060 295 I HN 0.071 nan 8.210 nan 0.000 0.418 296 L N -0.140 121.106 121.223 0.039 0.000 2.591 296 L HA 0.090 4.429 4.340 -0.003 0.000 0.228 296 L C 0.820 177.706 176.870 0.026 0.000 1.133 296 L CA -0.005 54.853 54.840 0.030 0.000 0.880 296 L CB -0.259 41.820 42.059 0.034 0.000 1.033 296 L HN 0.173 nan 8.230 nan 0.000 0.450 297 S N -0.097 115.621 115.700 0.030 0.000 3.635 297 S HA -0.174 4.294 4.470 -0.003 0.000 0.328 297 S C 0.901 175.517 174.600 0.026 0.000 1.135 297 S CA 0.482 58.699 58.200 0.027 0.000 0.942 297 S CB -1.631 61.582 63.200 0.021 0.000 0.930 297 S HN 0.404 nan 8.310 nan 0.000 0.512 298 L N -0.423 120.817 121.223 0.029 0.000 2.616 298 L HA 0.297 4.635 4.340 -0.003 0.000 0.229 298 L C 1.050 177.940 176.870 0.033 0.000 1.110 298 L CA 0.642 55.498 54.840 0.026 0.000 0.884 298 L CB 0.857 42.928 42.059 0.020 0.000 1.115 298 L HN 0.389 nan 8.230 nan 0.000 0.481 299 T N -1.614 112.965 114.554 0.040 0.000 2.840 299 T HA 0.322 4.671 4.350 -0.003 0.000 0.317 299 T C 0.116 174.854 174.700 0.065 0.000 1.401 299 T CA -0.352 61.781 62.100 0.054 0.000 1.028 299 T CB 1.843 70.742 68.868 0.052 0.000 1.317 299 T HN -0.187 nan 8.240 nan 0.000 0.495 300 V N 0.156 120.112 119.914 0.070 0.000 3.528 300 V HA 0.477 4.595 4.120 -0.003 0.000 0.294 300 V C 0.754 176.901 176.094 0.089 0.000 1.404 300 V CA -0.077 62.264 62.300 0.069 0.000 1.065 300 V CB 0.134 31.987 31.823 0.050 0.000 0.904 300 V HN 0.604 nan 8.190 nan 0.000 0.435 301 S N 1.508 117.283 115.700 0.125 0.000 2.593 301 S HA 0.421 4.889 4.470 -0.003 0.000 0.269 301 S C 0.001 174.731 174.600 0.216 0.000 1.334 301 S CA -0.189 58.109 58.200 0.165 0.000 1.015 301 S CB 0.933 64.265 63.200 0.220 0.000 0.912 301 S HN 0.700 nan 8.310 nan 0.000 0.541 302 E N 1.018 121.271 120.200 0.088 0.000 2.281 302 E HA 0.394 4.742 4.350 -0.003 0.000 0.262 302 E C -2.582 173.750 176.600 -0.447 0.000 0.933 302 E CA -2.421 53.920 56.400 -0.097 0.000 0.809 302 E CB 0.826 30.471 29.700 -0.091 0.000 1.242 302 E HN 0.278 nan 8.360 nan 0.000 0.418 303 P HA 0.021 nan 4.420 nan 0.000 0.269 303 P C -2.507 174.516 177.300 -0.462 0.000 1.217 303 P CA -0.810 61.703 63.100 -0.977 0.000 0.783 303 P CB -0.242 31.015 31.700 -0.737 0.000 0.898 304 P HA 0.170 nan 4.420 nan 0.000 0.276 304 P C -0.338 176.806 177.300 -0.260 0.000 1.253 304 P CA 0.004 62.937 63.100 -0.278 0.000 0.766 304 P CB 0.571 32.084 31.700 -0.312 0.000 0.845 305 R N 4.811 125.228 120.500 -0.139 0.000 2.585 305 R HA 0.061 4.399 4.340 -0.003 0.000 0.275 305 R C -0.730 175.550 176.300 -0.034 0.000 1.018 305 R CA -0.725 55.322 56.100 -0.089 0.000 1.072 305 R CB -0.098 30.171 30.300 -0.051 0.000 0.953 305 R HN 0.475 nan 8.270 nan 0.000 0.419 306 P HA 0.034 nan 4.420 nan 0.000 0.249 306 P C -0.046 177.218 177.300 -0.061 0.000 1.229 306 P CA 0.378 63.464 63.100 -0.023 0.000 0.788 306 P CB 0.317 32.028 31.700 0.018 0.000 1.072 307 I N 0.928 121.420 120.570 -0.129 0.000 2.618 307 I HA 0.019 4.187 4.170 -0.003 0.000 0.284 307 I C 0.693 176.717 176.117 -0.155 0.000 1.146 307 I CA 0.119 61.328 61.300 -0.153 0.000 1.425 307 I CB 0.172 38.019 38.000 -0.255 0.000 1.383 307 I HN -0.176 nan 8.210 nan 0.000 0.562 308 L N 7.655 128.811 121.223 -0.111 0.000 2.333 308 L HA 0.571 4.909 4.340 -0.003 0.000 0.269 308 L C -2.134 174.672 176.870 -0.106 0.000 1.010 308 L CA -1.956 52.822 54.840 -0.103 0.000 0.818 308 L CB 1.719 43.741 42.059 -0.062 0.000 1.306 308 L HN 0.388 nan 8.230 nan 0.000 0.430 309 P HA 0.190 nan 4.420 nan 0.000 0.274 309 P C -0.633 176.615 177.300 -0.086 0.000 1.260 309 P CA -0.417 62.630 63.100 -0.087 0.000 0.793 309 P CB 0.638 32.298 31.700 -0.067 0.000 1.048 310 L N -0.198 120.964 121.223 -0.102 0.000 2.472 310 L HA 0.219 4.557 4.340 -0.003 0.000 0.260 310 L C 1.613 178.396 176.870 -0.145 0.000 1.209 310 L CA -0.440 54.286 54.840 -0.191 0.000 0.817 310 L CB -0.220 41.680 42.059 -0.266 0.000 1.106 310 L HN 0.488 nan 8.230 nan 0.000 0.479 311 T N -2.461 111.987 114.554 -0.176 0.000 2.766 311 T HA 0.049 4.397 4.350 -0.003 0.000 0.295 311 T C 1.294 175.946 174.700 -0.079 0.000 1.024 311 T CA -0.211 61.827 62.100 -0.103 0.000 1.018 311 T CB 0.932 69.749 68.868 -0.085 0.000 1.002 311 T HN 0.744 nan 8.240 nan 0.000 0.532 312 S N 1.467 117.140 115.700 -0.045 0.000 2.359 312 S HA -0.205 4.263 4.470 -0.003 0.000 0.223 312 S C 2.434 177.020 174.600 -0.025 0.000 1.039 312 S CA 1.042 59.226 58.200 -0.027 0.000 1.042 312 S CB -1.431 61.760 63.200 -0.015 0.000 0.915 312 S HN 1.099 nan 8.310 nan 0.000 0.439 313 A N 1.739 124.545 122.820 -0.023 0.000 1.930 313 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 313 A C 2.154 179.730 177.584 -0.015 0.000 1.175 313 A CA 1.445 53.477 52.037 -0.008 0.000 0.627 313 A CB -0.633 18.372 19.000 0.008 0.000 0.815 313 A HN 0.651 nan 8.150 nan 0.000 0.443 314 E N -0.516 119.643 120.200 -0.068 0.000 2.072 314 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 314 E C 2.303 178.860 176.600 -0.072 0.000 0.985 314 E CA 0.838 57.163 56.400 -0.125 0.000 0.801 314 E CB -0.150 29.301 29.700 -0.415 0.000 0.750 314 E HN 0.488 nan 8.360 nan 0.000 0.452 315 R N 0.563 121.027 120.500 -0.061 0.000 2.105 315 R HA -0.149 4.190 4.340 -0.003 0.000 0.239 315 R C 2.412 178.718 176.300 0.010 0.000 1.135 315 R CA 1.041 57.133 56.100 -0.014 0.000 0.967 315 R CB -0.107 30.187 30.300 -0.009 0.000 0.861 315 R HN 0.174 nan 8.270 nan 0.000 0.442 316 Q N 0.467 120.270 119.800 0.005 0.000 2.124 316 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 316 Q C 2.014 178.029 176.000 0.025 0.000 0.977 316 Q CA 1.453 57.265 55.803 0.014 0.000 0.850 316 Q CB -0.040 28.705 28.738 0.011 0.000 0.901 316 Q HN 0.315 nan 8.270 nan 0.000 0.429 317 R N -0.575 119.947 120.500 0.036 0.000 2.120 317 R HA -0.086 4.252 4.340 -0.003 0.000 0.234 317 R C 2.351 178.689 176.300 0.062 0.000 1.123 317 R CA 1.108 57.242 56.100 0.057 0.000 0.975 317 R CB -0.140 30.217 30.300 0.096 0.000 0.866 317 R HN 0.065 nan 8.270 nan 0.000 0.446 318 V N 0.773 120.727 119.914 0.067 0.000 2.307 318 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 318 V C 2.202 178.327 176.094 0.052 0.000 1.045 318 V CA 1.954 64.303 62.300 0.082 0.000 1.024 318 V CB -0.460 31.425 31.823 0.103 0.000 0.651 318 V HN 0.366 nan 8.190 nan 0.000 0.449 319 E N 0.245 120.468 120.200 0.038 0.000 2.085 319 E HA -0.281 4.067 4.350 -0.003 0.000 0.194 319 E C 2.178 178.783 176.600 0.008 0.000 0.994 319 E CA 1.800 58.214 56.400 0.023 0.000 0.801 319 E CB -0.080 29.631 29.700 0.018 0.000 0.743 319 E HN 0.709 nan 8.360 nan 0.000 0.453 320 E N -0.214 119.992 120.200 0.008 0.000 2.106 320 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 320 E C 1.973 178.561 176.600 -0.020 0.000 0.984 320 E CA 0.862 57.260 56.400 -0.004 0.000 0.806 320 E CB -0.103 29.599 29.700 0.003 0.000 0.750 320 E HN 0.357 nan 8.360 nan 0.000 0.458 321 A N 0.876 123.689 122.820 -0.012 0.000 1.930 321 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 321 A C 2.125 179.665 177.584 -0.074 0.000 1.175 321 A CA 0.930 52.942 52.037 -0.042 0.000 0.627 321 A CB -0.450 18.541 19.000 -0.015 0.000 0.815 321 A HN 0.130 nan 8.150 nan 0.000 0.443 322 L N -0.924 120.275 121.223 -0.040 0.000 2.109 322 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 322 L C 2.539 179.366 176.870 -0.072 0.000 1.086 322 L CA 1.362 56.172 54.840 -0.051 0.000 0.760 322 L CB -0.529 41.526 42.059 -0.007 0.000 0.910 322 L HN 0.446 nan 8.230 nan 0.000 0.437 323 E N 0.369 120.536 120.200 -0.054 0.000 2.051 323 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 323 E C 2.345 178.897 176.600 -0.080 0.000 0.991 323 E CA 1.138 57.505 56.400 -0.055 0.000 0.799 323 E CB -0.204 29.474 29.700 -0.036 0.000 0.748 323 E HN 0.474 nan 8.360 nan 0.000 0.449 324 A N 1.216 123.983 122.820 -0.089 0.000 1.948 324 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 324 A C 2.173 179.657 177.584 -0.166 0.000 1.177 324 A CA 1.278 53.248 52.037 -0.112 0.000 0.636 324 A CB -0.528 18.406 19.000 -0.110 0.000 0.815 324 A HN 0.235 nan 8.150 nan 0.000 0.449 325 L N -0.837 120.256 121.223 -0.217 0.000 2.072 325 L HA 0.083 4.421 4.340 -0.003 0.000 0.205 325 L C 1.618 178.344 176.870 -0.240 0.000 1.079 325 L CA 1.715 56.358 54.840 -0.328 0.000 0.752 325 L CB -0.558 41.246 42.059 -0.425 0.000 0.906 325 L HN 0.304 nan 8.230 nan 0.000 0.436 326 S N 0.000 115.605 115.700 -0.158 0.000 2.498 326 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 326 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 326 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517