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 3ly1_1_A DATA FIRST_RESID 49 DATA SEQUENCE AFTAPSTDNP IRINFNENPL GXSPKAQAAA RDAVVKANRY AKNEILXLGN DATA SEQUENCE KLAAHHQVEA PSILLTAGSS EGIRAAIEAY ASLEAQLVIP ELTYGDGEHF DATA SEQUENCE AKIAGXKVTK VKXLDNWAFD IEGLKAAVAA YSGPSIVYLV NPNNPTGTIT DATA SEQUENCE PADVIEPWIA SKPANTXFIV DEAYAEFVND PRFRSISPXI TQGAENIILL DATA SEQUENCE KTFSKIHAXA GXRVGYAVAH PTVIALXGRY VAGEKINFSG VDAALASXND DATA SEQUENCE SAFITYSKKS NDVSRQILLK ALEDLKLPYL PSEGNFVFHQ LVVPLKDYQT DATA SEQUENCE HXADAGVLIG RAFPPADNWC RISLGTPQEX QWVADTXREF RKKSWI 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.639 177.584 0.092 0.000 1.274 49 A CA 0.000 52.087 52.037 0.083 0.000 0.836 49 A CB 0.000 19.029 19.000 0.048 0.000 0.831 50 F N 2.608 122.559 119.950 0.001 0.000 2.484 50 F HA 0.623 5.150 4.527 0.000 0.000 0.360 50 F C 0.691 176.463 175.800 -0.046 0.000 1.101 50 F CA 1.312 59.298 58.000 -0.024 0.000 1.251 50 F CB 1.086 40.078 39.000 -0.013 0.000 1.132 50 F HN 0.723 nan 8.300 nan 0.000 0.570 51 T N 5.033 118.930 114.554 -1.095 0.000 2.900 51 T HA 0.715 5.065 4.350 0.000 0.000 0.295 51 T C -0.726 173.173 174.700 -1.334 0.000 1.044 51 T CA -0.571 60.997 62.100 -0.887 0.000 0.995 51 T CB 1.016 69.628 68.868 -0.426 0.000 1.072 51 T HN 0.984 nan 8.240 nan 0.000 0.473 52 A N 5.332 127.672 122.820 -0.800 0.000 2.511 52 A HA 0.554 4.874 4.320 0.000 0.000 0.242 52 A C -1.986 175.224 177.584 -0.623 0.000 1.069 52 A CA -0.816 50.769 52.037 -0.753 0.000 0.763 52 A CB -0.503 18.356 19.000 -0.235 0.000 1.001 52 A HN 0.761 nan 8.150 nan 0.000 0.498 53 P HA 0.349 nan 4.420 nan 0.000 0.276 53 P C -0.287 176.889 177.300 -0.206 0.000 1.261 53 P CA -0.173 62.678 63.100 -0.415 0.000 0.800 53 P CB 1.187 32.642 31.700 -0.409 0.000 1.066 54 S N -2.096 113.533 115.700 -0.119 0.000 2.704 54 S HA 0.376 4.846 4.470 0.000 0.000 0.296 54 S C 1.194 175.783 174.600 -0.018 0.000 1.138 54 S CA 0.061 58.237 58.200 -0.040 0.000 0.875 54 S CB 0.467 63.644 63.200 -0.038 0.000 1.151 54 S HN 0.561 nan 8.310 nan 0.000 0.500 55 T N -1.889 112.670 114.554 0.009 0.000 2.881 55 T HA -0.073 4.277 4.350 0.000 0.000 0.270 55 T C 0.679 175.377 174.700 -0.003 0.000 1.068 55 T CA 1.705 63.810 62.100 0.009 0.000 1.131 55 T CB -0.761 68.118 68.868 0.019 0.000 0.871 55 T HN 0.529 nan 8.240 nan 0.000 0.479 56 D N 1.417 121.811 120.400 -0.010 0.000 2.289 56 D HA 0.104 4.744 4.640 0.000 0.000 0.207 56 D C 0.748 177.034 176.300 -0.023 0.000 0.966 56 D CA 0.625 54.617 54.000 -0.013 0.000 0.868 56 D CB -0.077 40.715 40.800 -0.013 0.000 0.943 56 D HN 0.466 nan 8.370 nan 0.000 0.514 57 N N 0.141 118.817 118.700 -0.040 0.000 2.711 57 N HA 0.147 4.887 4.740 0.000 0.000 0.263 57 N C -2.881 172.581 175.510 -0.081 0.000 1.667 57 N CA -1.535 51.479 53.050 -0.059 0.000 0.785 57 N CB 1.030 39.470 38.487 -0.079 0.000 1.231 57 N HN -0.143 nan 8.380 nan 0.000 0.503 58 P HA 0.254 nan 4.420 nan 0.000 0.276 58 P C 0.123 177.392 177.300 -0.052 0.000 1.244 58 P CA -0.319 62.749 63.100 -0.052 0.000 0.801 58 P CB 1.492 33.178 31.700 -0.024 0.000 1.006 59 I N 2.097 122.639 120.570 -0.047 0.000 2.533 59 I HA 0.106 4.276 4.170 0.000 0.000 0.284 59 I C 1.206 177.324 176.117 0.003 0.000 1.109 59 I CA 0.138 61.437 61.300 -0.002 0.000 1.412 59 I CB 0.099 38.126 38.000 0.045 0.000 1.396 59 I HN 0.119 nan 8.210 nan 0.000 0.543 60 R N 7.885 128.392 120.500 0.011 0.000 2.278 60 R HA 0.400 4.740 4.340 0.000 0.000 0.322 60 R C -0.115 176.182 176.300 -0.005 0.000 1.058 60 R CA -0.233 55.862 56.100 -0.008 0.000 0.991 60 R CB 0.517 30.834 30.300 0.029 0.000 1.140 60 R HN 0.642 nan 8.270 nan 0.000 0.518 61 I N -0.053 120.492 120.570 -0.041 0.000 2.979 61 I HA 0.270 4.440 4.170 0.000 0.000 0.337 61 I C 0.097 176.172 176.117 -0.071 0.000 1.453 61 I CA -0.632 60.658 61.300 -0.016 0.000 0.891 61 I CB 0.326 38.337 38.000 0.019 0.000 1.887 61 I HN 0.343 nan 8.210 nan 0.000 0.546 62 N N 0.660 119.241 118.700 -0.197 0.000 2.332 62 N HA 0.100 4.840 4.740 0.000 0.000 0.190 62 N C 0.375 175.627 175.510 -0.430 0.000 1.117 62 N CA 0.210 53.001 53.050 -0.432 0.000 0.883 62 N CB 0.079 38.084 38.487 -0.804 0.000 1.089 62 N HN 0.382 nan 8.380 nan 0.000 0.480 63 F N 0.737 120.733 119.950 0.076 0.000 2.791 63 F HA 0.427 4.954 4.527 0.000 0.000 0.316 63 F C -0.079 175.777 175.800 0.092 0.000 1.134 63 F CA -1.463 56.588 58.000 0.085 0.000 1.222 63 F CB -0.889 38.162 39.000 0.085 0.000 1.034 63 F HN -0.112 nan 8.300 nan 0.000 0.516 64 N N 0.653 119.475 118.700 0.203 0.000 2.693 64 N HA -0.243 4.498 4.740 0.000 0.000 0.249 64 N C -0.350 175.318 175.510 0.262 0.000 1.119 64 N CA 0.527 53.700 53.050 0.204 0.000 0.717 64 N CB -0.894 37.711 38.487 0.195 0.000 1.071 64 N HN 0.491 nan 8.380 nan 0.000 0.555 65 E N 0.713 121.054 120.200 0.235 0.000 2.373 65 E HA 0.137 4.487 4.350 0.000 0.000 0.263 65 E C 0.264 176.981 176.600 0.195 0.000 1.073 65 E CA -0.638 55.895 56.400 0.221 0.000 0.894 65 E CB 0.512 30.339 29.700 0.211 0.000 1.008 65 E HN 0.135 nan 8.360 nan 0.000 0.420 66 N N 2.924 121.753 118.700 0.216 0.000 2.470 66 N HA 0.032 4.772 4.740 0.000 0.000 0.268 66 N C -1.765 173.845 175.510 0.166 0.000 1.136 66 N CA -1.610 51.564 53.050 0.207 0.000 0.961 66 N CB 0.923 39.572 38.487 0.270 0.000 1.067 66 N HN 0.269 nan 8.380 nan 0.000 0.468 67 P HA 0.026 nan 4.420 nan 0.000 0.245 67 P C 1.138 178.514 177.300 0.127 0.000 1.206 67 P CA 0.545 63.711 63.100 0.110 0.000 0.781 67 P CB 0.521 32.267 31.700 0.076 0.000 0.994 68 L N -1.330 119.984 121.223 0.151 0.000 2.509 68 L HA 0.224 4.564 4.340 0.000 0.000 0.222 68 L C 1.292 178.319 176.870 0.263 0.000 1.123 68 L CA 0.545 55.501 54.840 0.193 0.000 0.856 68 L CB -0.968 41.185 42.059 0.156 0.000 0.985 68 L HN 0.104 nan 8.230 nan 0.000 0.456 72 P HA -0.070 nan 4.420 nan 0.000 0.216 72 P C 1.050 178.312 177.300 -0.063 0.000 1.153 72 P CA 1.369 64.426 63.100 -0.072 0.000 0.858 72 P CB 0.091 31.779 31.700 -0.020 0.000 0.789 73 K N -0.564 119.801 120.400 -0.058 0.000 2.097 73 K HA -0.088 4.233 4.320 0.000 0.000 0.206 73 K C 2.154 178.724 176.600 -0.049 0.000 1.049 73 K CA 1.541 57.806 56.287 -0.038 0.000 0.933 73 K CB -0.650 31.841 32.500 -0.014 0.000 0.717 73 K HN 0.053 nan 8.250 nan 0.000 0.442 74 A N 1.462 124.232 122.820 -0.083 0.000 1.930 74 A HA -0.200 4.121 4.320 0.000 0.000 0.217 74 A C 2.041 179.588 177.584 -0.062 0.000 1.175 74 A CA 1.208 53.201 52.037 -0.072 0.000 0.627 74 A CB -0.344 18.601 19.000 -0.091 0.000 0.815 74 A HN 0.289 nan 8.150 nan 0.000 0.443 75 Q N -0.603 119.155 119.800 -0.071 0.000 2.084 75 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 75 Q C 2.454 178.433 176.000 -0.034 0.000 0.978 75 Q CA 1.346 57.122 55.803 -0.045 0.000 0.844 75 Q CB -0.383 28.331 28.738 -0.040 0.000 0.898 75 Q HN 0.677 nan 8.270 nan 0.000 0.426 76 A N 1.272 124.072 122.820 -0.034 0.000 1.902 76 A HA -0.135 4.185 4.320 0.000 0.000 0.217 76 A C 2.322 179.889 177.584 -0.029 0.000 1.181 76 A CA 1.622 53.642 52.037 -0.028 0.000 0.623 76 A CB -0.753 18.233 19.000 -0.023 0.000 0.818 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 A N -0.080 122.724 122.820 -0.027 0.000 1.877 77 A HA 0.132 4.452 4.320 0.000 0.000 0.216 77 A C 2.530 180.101 177.584 -0.022 0.000 1.186 77 A CA 2.239 54.264 52.037 -0.021 0.000 0.620 77 A CB -1.085 17.904 19.000 -0.018 0.000 0.822 77 A HN 1.078 nan 8.150 nan 0.000 0.443 78 A N -0.365 122.440 122.820 -0.024 0.000 1.902 78 A HA -0.161 4.159 4.320 0.000 0.000 0.217 78 A C 2.269 179.835 177.584 -0.030 0.000 1.181 78 A CA 1.538 53.563 52.037 -0.019 0.000 0.623 78 A CB -0.466 18.523 19.000 -0.019 0.000 0.818 78 A HN 0.549 nan 8.150 nan 0.000 0.443 79 R N -0.443 120.037 120.500 -0.034 0.000 2.075 79 R HA -0.111 4.229 4.340 0.000 0.000 0.232 79 R C 1.461 177.725 176.300 -0.060 0.000 1.126 79 R CA 1.473 57.548 56.100 -0.040 0.000 0.963 79 R CB -0.436 29.845 30.300 -0.032 0.000 0.858 79 R HN 0.432 nan 8.270 nan 0.000 0.435 80 D N 0.542 120.906 120.400 -0.062 0.000 2.264 80 D HA -0.081 4.559 4.640 0.000 0.000 0.208 80 D C 1.589 177.805 176.300 -0.141 0.000 0.966 80 D CA 1.083 55.034 54.000 -0.082 0.000 0.864 80 D CB -0.094 40.669 40.800 -0.062 0.000 0.933 80 D HN 0.241 nan 8.370 nan 0.000 0.499 81 A N 0.279 123.010 122.820 -0.149 0.000 2.067 81 A HA -0.075 4.245 4.320 0.000 0.000 0.219 81 A C 2.362 179.739 177.584 -0.345 0.000 1.158 81 A CA 0.594 52.452 52.037 -0.298 0.000 0.661 81 A CB -0.385 18.545 19.000 -0.116 0.000 0.801 81 A HN 0.138 nan 8.150 nan 0.000 0.452 82 V N -0.742 119.058 119.914 -0.189 0.000 2.343 82 V HA -0.218 3.902 4.120 0.000 0.000 0.247 82 V C 2.456 178.447 176.094 -0.172 0.000 1.051 82 V CA 1.907 64.118 62.300 -0.148 0.000 1.036 82 V CB -0.692 31.079 31.823 -0.086 0.000 0.654 82 V HN 0.412 nan 8.190 nan 0.000 0.451 83 V N -0.230 119.581 119.914 -0.172 0.000 2.594 83 V HA -0.212 3.908 4.120 0.000 0.000 0.253 83 V C 2.253 178.222 176.094 -0.209 0.000 1.069 83 V CA 1.983 64.190 62.300 -0.155 0.000 1.082 83 V CB -0.413 31.337 31.823 -0.121 0.000 0.680 83 V HN 0.570 nan 8.190 nan 0.000 0.469 84 K N -0.070 120.115 120.400 -0.359 0.000 2.400 84 K HA 0.244 4.564 4.320 0.000 0.000 0.194 84 K C 1.660 177.996 176.600 -0.440 0.000 1.033 84 K CA 0.735 56.735 56.287 -0.479 0.000 1.021 84 K CB 0.063 32.040 32.500 -0.872 0.000 0.808 84 K HN 0.475 nan 8.250 nan 0.000 0.505 85 A N 2.379 124.998 122.820 -0.336 0.000 2.302 85 A HA -0.047 4.273 4.320 0.000 0.000 0.219 85 A C 1.369 178.919 177.584 -0.057 0.000 1.243 85 A CA 0.075 52.053 52.037 -0.098 0.000 0.856 85 A CB -0.435 18.534 19.000 -0.052 0.000 0.893 85 A HN 0.354 nan 8.150 nan 0.000 0.491 86 N N 0.318 118.965 118.700 -0.087 0.000 2.453 86 N HA -0.099 4.641 4.740 0.000 0.000 0.183 86 N C 0.493 175.934 175.510 -0.115 0.000 1.041 86 N CA 0.527 53.521 53.050 -0.092 0.000 0.900 86 N CB -0.031 38.411 38.487 -0.074 0.000 0.961 86 N HN 0.476 nan 8.380 nan 0.000 0.443 87 R N -0.473 120.004 120.500 -0.038 0.000 2.732 87 R HA 0.309 4.650 4.340 0.000 0.000 0.278 87 R C -0.774 175.552 176.300 0.045 0.000 0.976 87 R CA -0.811 55.286 56.100 -0.005 0.000 0.963 87 R CB 0.909 31.277 30.300 0.114 0.000 1.150 87 R HN 0.014 nan 8.270 nan 0.000 0.478 88 Y N 0.160 120.519 120.300 0.098 0.000 2.411 88 Y HA 0.081 4.631 4.550 0.000 0.000 0.333 88 Y C 1.113 176.936 175.900 -0.129 0.000 1.186 88 Y CA -0.101 58.001 58.100 0.003 0.000 1.381 88 Y CB 0.726 39.169 38.460 -0.028 0.000 1.273 88 Y HN 0.679 nan 8.280 nan 0.000 0.546 89 A N 4.060 126.719 122.820 -0.269 0.000 2.916 89 A HA 0.114 4.434 4.320 0.000 0.000 0.254 89 A C 1.547 178.917 177.584 -0.357 0.000 1.544 89 A CA -0.303 51.251 52.037 -0.804 0.000 1.224 89 A CB -0.756 17.495 19.000 -1.249 0.000 1.012 89 A HN 0.952 nan 8.150 nan 0.000 0.636 90 K N 0.120 120.429 120.400 -0.151 0.000 1.991 90 K HA -0.203 4.117 4.320 0.000 0.000 0.212 90 K C 1.886 178.427 176.600 -0.099 0.000 1.049 90 K CA 1.901 58.130 56.287 -0.096 0.000 0.932 90 K CB -0.143 32.332 32.500 -0.042 0.000 0.717 90 K HN 0.593 nan 8.250 nan 0.000 0.441 91 N N 0.828 119.482 118.700 -0.077 0.000 2.244 91 N HA -0.147 4.593 4.740 0.000 0.000 0.183 91 N C 1.364 176.828 175.510 -0.078 0.000 1.016 91 N CA 1.233 54.249 53.050 -0.058 0.000 0.866 91 N CB 0.157 38.630 38.487 -0.024 0.000 0.980 91 N HN 0.125 nan 8.380 nan 0.000 0.430 92 E N 0.020 120.144 120.200 -0.126 0.000 2.106 92 E HA -0.045 4.305 4.350 0.000 0.000 0.192 92 E C 1.857 178.375 176.600 -0.138 0.000 0.984 92 E CA 0.754 57.074 56.400 -0.133 0.000 0.806 92 E CB -0.116 29.455 29.700 -0.214 0.000 0.750 92 E HN 0.456 nan 8.360 nan 0.000 0.458 93 I N 0.511 120.984 120.570 -0.162 0.000 2.226 93 I HA -0.189 3.981 4.170 0.000 0.000 0.245 93 I C 1.095 177.159 176.117 -0.088 0.000 1.100 93 I CA 0.369 61.593 61.300 -0.127 0.000 1.374 93 I CB -0.170 37.755 38.000 -0.125 0.000 1.057 93 I HN 0.035 nan 8.210 nan 0.000 0.413 97 G N 0.677 109.436 108.800 -0.068 0.000 2.446 97 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 97 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 97 G C 1.176 176.053 174.900 -0.039 0.000 1.168 97 G CA 1.188 46.254 45.100 -0.056 0.000 0.771 97 G HN 0.451 nan 8.290 nan 0.000 0.551 98 N N 0.402 119.085 118.700 -0.030 0.000 2.188 98 N HA -0.051 4.689 4.740 0.000 0.000 0.184 98 N C 1.968 177.475 175.510 -0.004 0.000 1.018 98 N CA 0.984 54.026 53.050 -0.013 0.000 0.858 98 N CB -0.303 38.176 38.487 -0.013 0.000 0.989 98 N HN 0.384 nan 8.380 nan 0.000 0.426 99 K N 0.761 121.153 120.400 -0.013 0.000 2.097 99 K HA 0.035 4.355 4.320 0.000 0.000 0.205 99 K C 1.922 178.531 176.600 0.014 0.000 1.050 99 K CA 0.632 56.920 56.287 0.001 0.000 0.938 99 K CB -0.024 32.469 32.500 -0.011 0.000 0.718 99 K HN 0.086 nan 8.250 nan 0.000 0.442 100 L N 0.148 121.352 121.223 -0.032 0.000 2.141 100 L HA -0.112 4.228 4.340 0.000 0.000 0.209 100 L C 2.505 179.445 176.870 0.117 0.000 1.094 100 L CA 0.958 55.776 54.840 -0.036 0.000 0.763 100 L CB -0.417 41.452 42.059 -0.316 0.000 0.908 100 L HN 0.236 nan 8.230 nan 0.000 0.437 101 A N 0.203 123.061 122.820 0.063 0.000 1.877 101 A HA -0.193 4.127 4.320 0.000 0.000 0.216 101 A C 2.545 180.185 177.584 0.094 0.000 1.186 101 A CA 1.791 53.878 52.037 0.084 0.000 0.620 101 A CB -0.746 18.276 19.000 0.037 0.000 0.822 101 A HN 0.385 nan 8.150 nan 0.000 0.443 102 A N -1.020 121.840 122.820 0.067 0.000 1.902 102 A HA -0.203 4.117 4.320 0.000 0.000 0.217 102 A C 2.023 179.639 177.584 0.054 0.000 1.181 102 A CA 2.183 54.251 52.037 0.052 0.000 0.623 102 A CB -0.941 18.083 19.000 0.040 0.000 0.818 102 A HN 0.771 nan 8.150 nan 0.000 0.443 103 H N -0.958 118.095 119.070 -0.029 0.000 2.387 103 H HA -0.133 4.424 4.556 0.000 0.000 0.299 103 H C 1.513 176.724 175.328 -0.195 0.000 1.099 103 H CA 2.094 58.071 56.048 -0.118 0.000 1.315 103 H CB -0.140 29.521 29.762 -0.168 0.000 1.380 103 H HN 0.595 nan 8.280 nan 0.000 0.513 104 H N 0.477 119.570 119.070 0.038 0.000 2.517 104 H HA 0.109 4.665 4.556 0.000 0.000 0.282 104 H C 0.128 175.449 175.328 -0.011 0.000 1.023 104 H CA 0.518 56.570 56.048 0.007 0.000 1.169 104 H CB 0.200 30.029 29.762 0.113 0.000 1.454 104 H HN 0.519 nan 8.280 nan 0.000 0.556 105 Q N 0.285 120.114 119.800 0.048 0.000 2.439 105 Q HA -0.151 4.189 4.340 0.000 0.000 0.325 105 Q C -0.188 175.843 176.000 0.052 0.000 1.372 105 Q CA 0.567 56.389 55.803 0.031 0.000 0.909 105 Q CB -1.643 27.096 28.738 0.001 0.000 1.167 105 Q HN 0.342 nan 8.270 nan 0.000 0.418 106 V N -4.470 115.485 119.914 0.068 0.000 3.158 106 V HA 0.689 4.809 4.120 0.000 0.000 0.311 106 V C 0.135 176.247 176.094 0.030 0.000 1.181 106 V CA -1.216 61.113 62.300 0.048 0.000 1.054 106 V CB 2.374 34.233 31.823 0.060 0.000 1.085 106 V HN 0.080 nan 8.190 nan 0.000 0.446 107 E N 0.358 120.563 120.200 0.007 0.000 2.280 107 E HA 0.593 4.943 4.350 0.000 0.000 0.261 107 E C 1.175 177.774 176.600 -0.002 0.000 1.088 107 E CA -0.043 56.356 56.400 -0.002 0.000 0.915 107 E CB 1.689 31.378 29.700 -0.018 0.000 1.141 107 E HN 0.922 nan 8.360 nan 0.000 0.433 108 A N 1.648 124.464 122.820 -0.006 0.000 1.972 108 A HA -0.091 4.229 4.320 0.000 0.000 0.219 108 A C -0.666 176.912 177.584 -0.010 0.000 1.169 108 A CA 1.248 53.281 52.037 -0.006 0.000 0.635 108 A CB -1.346 17.647 19.000 -0.011 0.000 0.810 108 A HN 0.371 nan 8.150 nan 0.000 0.446 109 P HA 0.016 nan 4.420 nan 0.000 0.234 109 P C 0.963 178.248 177.300 -0.025 0.000 1.167 109 P CA 0.975 64.059 63.100 -0.027 0.000 0.763 109 P CB 0.166 31.840 31.700 -0.044 0.000 0.835 110 S N -1.102 114.586 115.700 -0.020 0.000 2.575 110 S HA 0.135 4.605 4.470 0.000 0.000 0.215 110 S C 0.625 175.242 174.600 0.029 0.000 0.966 110 S CA 0.126 58.323 58.200 -0.005 0.000 0.911 110 S CB -0.121 63.072 63.200 -0.011 0.000 0.780 110 S HN -0.022 nan 8.310 nan 0.000 0.514 111 I N 2.067 122.656 120.570 0.033 0.000 2.433 111 I HA 0.464 4.634 4.170 0.000 0.000 0.292 111 I C -0.683 175.470 176.117 0.061 0.000 1.001 111 I CA -1.048 60.288 61.300 0.060 0.000 1.119 111 I CB 1.493 39.510 38.000 0.029 0.000 1.289 111 I HN 0.011 nan 8.210 nan 0.000 0.438 112 L N 7.377 128.659 121.223 0.098 0.000 2.343 112 L HA 0.518 4.858 4.340 0.000 0.000 0.278 112 L C -0.871 176.074 176.870 0.125 0.000 0.996 112 L CA -0.208 54.683 54.840 0.084 0.000 0.831 112 L CB 1.286 43.389 42.059 0.074 0.000 1.232 112 L HN 0.411 nan 8.230 nan 0.000 0.413 113 L N 4.592 125.870 121.223 0.091 0.000 2.380 113 L HA 0.585 4.925 4.340 0.000 0.000 0.273 113 L C 0.348 177.268 176.870 0.084 0.000 1.138 113 L CA 0.068 54.973 54.840 0.108 0.000 0.832 113 L CB 1.289 43.374 42.059 0.044 0.000 1.124 113 L HN 0.807 nan 8.230 nan 0.000 0.454 114 T N -0.234 114.384 114.554 0.106 0.000 2.883 114 T HA 0.654 5.004 4.350 0.000 0.000 0.296 114 T C -0.434 174.309 174.700 0.071 0.000 1.117 114 T CA -0.875 61.269 62.100 0.072 0.000 1.006 114 T CB 1.764 70.671 68.868 0.064 0.000 1.191 114 T HN 0.560 nan 8.240 nan 0.000 0.508 115 A N 1.397 124.247 122.820 0.051 0.000 2.805 115 A HA 0.693 5.014 4.320 0.000 0.000 0.301 115 A C 1.273 178.894 177.584 0.061 0.000 1.557 115 A CA 0.255 52.322 52.037 0.049 0.000 1.254 115 A CB -1.618 17.404 19.000 0.038 0.000 1.114 115 A HN 2.251 nan 8.150 nan 0.000 0.553 116 G N 1.123 109.971 108.800 0.080 0.000 2.846 116 G HA2 -0.077 3.883 3.960 0.000 0.000 0.660 116 G HA3 -0.077 3.883 3.960 0.000 0.000 0.660 116 G C 0.867 175.808 174.900 0.070 0.000 1.464 116 G CA 0.240 45.390 45.100 0.084 0.000 0.891 116 G HN 1.868 nan 8.290 nan 0.000 0.552 117 S N -0.816 114.913 115.700 0.048 0.000 2.515 117 S HA 0.042 4.512 4.470 0.000 0.000 0.231 117 S C 2.353 176.995 174.600 0.070 0.000 0.987 117 S CA 1.612 59.829 58.200 0.030 0.000 0.936 117 S CB -0.036 63.151 63.200 -0.022 0.000 0.766 117 S HN 1.229 nan 8.310 nan 0.000 0.528 118 S N 2.265 118.026 115.700 0.100 0.000 2.374 118 S HA -0.115 4.355 4.470 0.000 0.000 0.227 118 S C 1.884 176.536 174.600 0.086 0.000 1.037 118 S CA 1.433 59.730 58.200 0.161 0.000 1.024 118 S CB -0.371 62.930 63.200 0.167 0.000 0.861 118 S HN 0.562 nan 8.310 nan 0.000 0.456 119 E N 0.737 120.959 120.200 0.038 0.000 2.208 119 E HA -0.012 4.339 4.350 0.000 0.000 0.193 119 E C 2.314 178.883 176.600 -0.051 0.000 0.988 119 E CA 0.805 57.189 56.400 -0.026 0.000 0.828 119 E CB -0.662 29.040 29.700 0.004 0.000 0.763 119 E HN 0.562 nan 8.360 nan 0.000 0.478 120 G N 1.406 110.202 108.800 -0.006 0.000 2.418 120 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 120 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 120 G C 1.749 176.632 174.900 -0.027 0.000 1.158 120 G CA 0.538 45.637 45.100 -0.002 0.000 0.771 120 G HN 0.189 nan 8.290 nan 0.000 0.545 121 I N -0.026 120.532 120.570 -0.020 0.000 2.179 121 I HA -0.124 4.046 4.170 0.000 0.000 0.242 121 I C 2.804 178.796 176.117 -0.207 0.000 1.088 121 I CA 1.142 62.415 61.300 -0.045 0.000 1.357 121 I CB -0.278 37.761 38.000 0.066 0.000 1.051 121 I HN 0.088 nan 8.210 nan 0.000 0.409 122 R N 1.263 121.470 120.500 -0.488 0.000 2.094 122 R HA -0.232 4.108 4.340 0.000 0.000 0.239 122 R C 2.376 178.417 176.300 -0.431 0.000 1.137 122 R CA 1.992 57.520 56.100 -0.952 0.000 0.943 122 R CB -0.342 29.226 30.300 -1.221 0.000 0.850 122 R HN 0.383 nan 8.270 nan 0.000 0.433 123 A N 0.512 123.196 122.820 -0.227 0.000 1.902 123 A HA -0.084 4.236 4.320 0.000 0.000 0.217 123 A C 2.345 179.895 177.584 -0.058 0.000 1.181 123 A CA 1.653 53.641 52.037 -0.081 0.000 0.623 123 A CB -0.716 18.294 19.000 0.015 0.000 0.818 123 A HN 0.568 nan 8.150 nan 0.000 0.443 124 A N 0.112 122.916 122.820 -0.028 0.000 1.877 124 A HA -0.084 4.236 4.320 0.000 0.000 0.216 124 A C 2.031 179.642 177.584 0.045 0.000 1.186 124 A CA 1.683 53.755 52.037 0.059 0.000 0.620 124 A CB -0.492 18.533 19.000 0.042 0.000 0.822 124 A HN 0.413 nan 8.150 nan 0.000 0.443 125 I N 0.004 120.536 120.570 -0.063 0.000 2.252 125 I HA -0.192 3.979 4.170 0.000 0.000 0.245 125 I C 2.341 178.373 176.117 -0.142 0.000 1.102 125 I CA 1.478 62.740 61.300 -0.063 0.000 1.385 125 I CB -1.637 36.336 38.000 -0.045 0.000 1.064 125 I HN 0.472 nan 8.210 nan 0.000 0.414 126 E N 0.974 121.007 120.200 -0.280 0.000 2.110 126 E HA -0.174 4.176 4.350 0.000 0.000 0.193 126 E C 2.301 178.430 176.600 -0.785 0.000 0.988 126 E CA 1.318 57.405 56.400 -0.522 0.000 0.804 126 E CB -0.077 29.245 29.700 -0.630 0.000 0.745 126 E HN 0.474 nan 8.360 nan 0.000 0.458 127 A N 0.204 122.644 122.820 -0.635 0.000 1.969 127 A HA -0.148 4.173 4.320 0.000 0.000 0.218 127 A C 1.255 178.456 177.584 -0.639 0.000 1.169 127 A CA 1.183 52.880 52.037 -0.566 0.000 0.635 127 A CB -0.294 18.565 19.000 -0.236 0.000 0.810 127 A HN 0.280 nan 8.150 nan 0.000 0.445 128 Y N -1.119 119.088 120.300 -0.154 0.000 2.531 128 Y HA 0.539 5.089 4.550 0.000 0.000 0.249 128 Y C 1.206 177.053 175.900 -0.088 0.000 1.168 128 Y CA -0.424 57.622 58.100 -0.090 0.000 1.226 128 Y CB 0.004 38.423 38.460 -0.069 0.000 1.177 128 Y HN 0.289 nan 8.280 nan 0.000 0.527 129 A N 0.920 123.705 122.820 -0.058 0.000 2.371 129 A HA 0.608 4.928 4.320 0.000 0.000 0.257 129 A C 0.386 177.945 177.584 -0.041 0.000 1.089 129 A CA 0.396 52.404 52.037 -0.049 0.000 0.794 129 A CB 0.119 19.064 19.000 -0.091 0.000 1.029 129 A HN 0.279 nan 8.150 nan 0.000 0.488 130 S N 0.784 116.479 115.700 -0.009 0.000 2.625 130 S HA 0.488 4.958 4.470 0.000 0.000 0.271 130 S C 0.318 174.925 174.600 0.012 0.000 1.161 130 S CA -0.693 57.506 58.200 -0.002 0.000 0.820 130 S CB 0.489 63.696 63.200 0.011 0.000 1.137 130 S HN 0.519 nan 8.310 nan 0.000 0.470 131 L N 0.854 122.084 121.223 0.012 0.000 2.362 131 L HA -0.054 4.286 4.340 0.000 0.000 0.219 131 L C 2.247 179.143 176.870 0.044 0.000 1.134 131 L CA 1.483 56.335 54.840 0.020 0.000 0.807 131 L CB -0.660 41.407 42.059 0.012 0.000 0.927 131 L HN 0.849 nan 8.230 nan 0.000 0.447 132 E N 0.386 120.619 120.200 0.055 0.000 2.299 132 E HA 0.113 4.463 4.350 0.000 0.000 0.193 132 E C 0.959 177.670 176.600 0.185 0.000 0.998 132 E CA 0.322 56.775 56.400 0.088 0.000 0.851 132 E CB -0.007 29.722 29.700 0.048 0.000 0.795 132 E HN 0.348 nan 8.360 nan 0.000 0.492 133 A N 1.951 124.851 122.820 0.134 0.000 2.351 133 A HA 0.252 4.572 4.320 0.000 0.000 0.257 133 A C -0.070 177.539 177.584 0.042 0.000 1.087 133 A CA -0.510 51.607 52.037 0.134 0.000 0.798 133 A CB 0.302 19.340 19.000 0.064 0.000 1.033 133 A HN 0.271 nan 8.150 nan 0.000 0.488 134 Q N 0.632 120.369 119.800 -0.104 0.000 2.345 134 Q HA 0.715 5.055 4.340 0.000 0.000 0.268 134 Q C -1.305 174.586 176.000 -0.183 0.000 1.054 134 Q CA -0.861 54.769 55.803 -0.289 0.000 0.835 134 Q CB 1.676 29.952 28.738 -0.771 0.000 1.339 134 Q HN 0.585 nan 8.270 nan 0.000 0.447 135 L N 2.473 123.612 121.223 -0.139 0.000 2.282 135 L HA 0.518 4.858 4.340 0.000 0.000 0.288 135 L C -1.429 175.386 176.870 -0.091 0.000 1.033 135 L CA -0.504 54.282 54.840 -0.090 0.000 0.807 135 L CB 1.810 43.839 42.059 -0.050 0.000 1.209 135 L HN 0.638 nan 8.230 nan 0.000 0.423 136 V N 7.064 126.937 119.914 -0.068 0.000 2.370 136 V HA 0.538 4.659 4.120 0.000 0.000 0.283 136 V C 0.050 176.147 176.094 0.005 0.000 1.023 136 V CA -0.320 61.958 62.300 -0.037 0.000 0.857 136 V CB 1.020 32.838 31.823 -0.009 0.000 0.985 136 V HN 0.753 nan 8.190 nan 0.000 0.443 137 I N 3.114 123.678 120.570 -0.010 0.000 2.894 137 I HA 0.696 4.866 4.170 0.000 0.000 0.302 137 I C -2.961 173.096 176.117 -0.099 0.000 1.188 137 I CA -2.908 58.374 61.300 -0.030 0.000 1.014 137 I CB 2.441 40.466 38.000 0.041 0.000 1.242 137 I HN 0.298 nan 8.210 nan 0.000 0.430 138 P HA 0.078 nan 4.420 nan 0.000 0.269 138 P C 0.098 177.356 177.300 -0.070 0.000 1.209 138 P CA -0.116 62.846 63.100 -0.229 0.000 0.776 138 P CB 0.515 31.881 31.700 -0.556 0.000 0.876 139 E N 1.751 121.953 120.200 0.003 0.000 2.150 139 E HA -0.114 4.236 4.350 0.000 0.000 0.193 139 E C 0.254 176.897 176.600 0.072 0.000 0.985 139 E CA 0.758 57.188 56.400 0.050 0.000 0.814 139 E CB -0.248 29.503 29.700 0.085 0.000 0.752 139 E HN 0.170 nan 8.360 nan 0.000 0.466 140 L N 1.200 122.471 121.223 0.080 0.000 2.337 140 L HA 0.442 4.782 4.340 0.000 0.000 0.269 140 L C -0.872 176.012 176.870 0.023 0.000 1.018 140 L CA -0.020 54.847 54.840 0.044 0.000 0.876 140 L CB 1.830 43.890 42.059 0.002 0.000 1.236 140 L HN 0.116 nan 8.230 nan 0.000 0.436 141 T N 2.123 116.703 114.554 0.043 0.000 2.648 141 T HA 0.272 4.623 4.350 0.000 0.000 0.304 141 T C -1.657 173.148 174.700 0.176 0.000 1.312 141 T CA -0.414 61.742 62.100 0.094 0.000 1.023 141 T CB 0.431 69.346 68.868 0.078 0.000 1.612 141 T HN 0.174 nan 8.240 nan 0.000 0.487 142 Y N 1.256 121.635 120.300 0.132 0.000 2.496 142 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 142 Y C 1.306 177.353 175.900 0.245 0.000 1.080 142 Y CA 0.365 58.585 58.100 0.200 0.000 1.355 142 Y CB 0.692 39.310 38.460 0.263 0.000 1.193 142 Y HN 0.691 nan 8.280 nan 0.000 0.523 143 G N 3.766 112.377 108.800 -0.316 0.000 2.679 143 G HA2 -0.170 3.790 3.960 0.000 0.000 0.212 143 G HA3 -0.170 3.790 3.960 0.000 0.000 0.212 143 G C 1.087 175.814 174.900 -0.287 0.000 1.137 143 G CA 0.518 45.485 45.100 -0.222 0.000 0.787 143 G HN 0.658 nan 8.290 nan 0.000 0.534 144 D N 0.959 121.077 120.400 -0.471 0.000 2.178 144 D HA -0.049 4.591 4.640 0.000 0.000 0.201 144 D C 2.591 178.826 176.300 -0.109 0.000 0.980 144 D CA 1.179 55.007 54.000 -0.287 0.000 0.842 144 D CB -0.445 40.335 40.800 -0.034 0.000 0.948 144 D HN 0.275 nan 8.370 nan 0.000 0.472 145 G N 0.657 109.345 108.800 -0.186 0.000 2.433 145 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 145 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 145 G C 1.430 176.282 174.900 -0.080 0.000 1.186 145 G CA 0.963 45.903 45.100 -0.267 0.000 0.779 145 G HN 0.385 nan 8.290 nan 0.000 0.543 146 E N -0.071 120.100 120.200 -0.048 0.000 2.085 146 E HA -0.308 4.042 4.350 0.000 0.000 0.194 146 E C 2.080 178.635 176.600 -0.076 0.000 0.994 146 E CA 1.594 57.969 56.400 -0.041 0.000 0.801 146 E CB -0.369 29.318 29.700 -0.022 0.000 0.743 146 E HN 0.655 nan 8.360 nan 0.000 0.453 147 H N -0.783 118.142 119.070 -0.242 0.000 2.289 147 H HA -0.179 4.377 4.556 0.000 0.000 0.296 147 H C 1.618 176.737 175.328 -0.348 0.000 1.091 147 H CA 2.598 58.428 56.048 -0.365 0.000 1.274 147 H CB -0.362 29.043 29.762 -0.594 0.000 1.364 147 H HN 0.217 nan 8.280 nan 0.000 0.490 148 F N 0.125 120.025 119.950 -0.083 0.000 2.325 148 F HA 0.102 4.629 4.527 0.000 0.000 0.299 148 F C 2.705 178.419 175.800 -0.142 0.000 1.090 148 F CA 0.808 58.727 58.000 -0.135 0.000 1.392 148 F CB -0.852 38.115 39.000 -0.055 0.000 1.053 148 F HN 0.357 nan 8.300 nan 0.000 0.521 149 A N 0.233 123.061 122.820 0.014 0.000 1.898 149 A HA -0.169 4.151 4.320 0.000 0.000 0.216 149 A C 2.307 179.857 177.584 -0.056 0.000 1.181 149 A CA 1.397 53.419 52.037 -0.024 0.000 0.620 149 A CB -0.514 18.465 19.000 -0.035 0.000 0.819 149 A HN 0.266 nan 8.150 nan 0.000 0.442 150 K N -0.504 119.838 120.400 -0.096 0.000 2.057 150 K HA -0.070 4.250 4.320 0.000 0.000 0.207 150 K C 1.810 178.342 176.600 -0.113 0.000 1.049 150 K CA 1.483 57.706 56.287 -0.107 0.000 0.931 150 K CB -0.405 32.016 32.500 -0.131 0.000 0.714 150 K HN 0.523 nan 8.250 nan 0.000 0.440 151 I N 1.190 121.666 120.570 -0.156 0.000 2.208 151 I HA -0.283 3.887 4.170 0.000 0.000 0.245 151 I C 2.265 178.349 176.117 -0.055 0.000 1.097 151 I CA 1.246 62.479 61.300 -0.113 0.000 1.363 151 I CB -0.283 37.647 38.000 -0.116 0.000 1.051 151 I HN 0.129 nan 8.210 nan 0.000 0.413 152 A N 0.448 123.243 122.820 -0.042 0.000 2.209 152 A HA 0.327 4.647 4.320 0.000 0.000 0.212 152 A C 1.336 178.902 177.584 -0.031 0.000 1.158 152 A CA 0.826 52.842 52.037 -0.036 0.000 0.742 152 A CB -0.985 17.991 19.000 -0.040 0.000 0.790 152 A HN 0.575 nan 8.150 nan 0.000 0.472 156 V N 3.064 122.935 119.914 -0.071 0.000 2.378 156 V HA 0.403 4.523 4.120 0.000 0.000 0.288 156 V C -0.568 175.486 176.094 -0.067 0.000 1.016 156 V CA -0.486 61.774 62.300 -0.067 0.000 0.840 156 V CB 1.683 33.480 31.823 -0.044 0.000 0.994 156 V HN 0.793 nan 8.190 nan 0.000 0.431 157 T N 5.840 120.344 114.554 -0.084 0.000 2.874 157 T HA 0.376 4.727 4.350 0.000 0.000 0.321 157 T C -0.178 174.495 174.700 -0.045 0.000 1.075 157 T CA -0.533 61.522 62.100 -0.075 0.000 0.966 157 T CB 0.361 69.157 68.868 -0.120 0.000 1.001 157 T HN 0.504 nan 8.240 nan 0.000 0.476 158 K N 2.319 122.703 120.400 -0.027 0.000 2.183 158 K HA 0.593 4.913 4.320 0.000 0.000 0.274 158 K C -0.669 175.923 176.600 -0.014 0.000 1.009 158 K CA -0.728 55.550 56.287 -0.015 0.000 0.888 158 K CB 1.698 34.199 32.500 0.002 0.000 1.078 158 K HN 0.273 nan 8.250 nan 0.000 0.459 159 V N 4.122 124.023 119.914 -0.021 0.000 2.370 159 V HA 0.172 4.292 4.120 0.000 0.000 0.283 159 V C 0.499 176.590 176.094 -0.004 0.000 1.023 159 V CA -0.844 61.445 62.300 -0.019 0.000 0.857 159 V CB 1.192 32.994 31.823 -0.034 0.000 0.985 159 V HN 0.722 nan 8.190 nan 0.000 0.443 163 D N -0.787 119.517 120.400 -0.160 0.000 2.384 163 D HA -0.142 4.498 4.640 0.000 0.000 0.222 163 D C 0.748 176.917 176.300 -0.219 0.000 0.976 163 D CA 1.023 54.890 54.000 -0.221 0.000 0.915 163 D CB -0.313 40.405 40.800 -0.135 0.000 0.896 163 D HN 0.605 nan 8.370 nan 0.000 0.523 164 N N -0.979 117.642 118.700 -0.131 0.000 2.238 164 N HA -0.026 4.715 4.740 0.000 0.000 0.222 164 N C -0.188 175.356 175.510 0.056 0.000 1.133 164 N CA -0.559 52.463 53.050 -0.047 0.000 0.854 164 N CB -0.930 37.560 38.487 0.005 0.000 1.041 164 N HN 0.405 nan 8.380 nan 0.000 0.510 165 W N -0.694 120.579 121.300 -0.044 0.000 2.303 165 W HA -0.263 4.397 4.660 0.000 0.000 0.267 165 W C 0.268 176.776 176.519 -0.019 0.000 1.054 165 W CA 0.166 57.468 57.345 -0.072 0.000 0.501 165 W CB -1.647 27.705 29.460 -0.181 0.000 2.076 165 W HN 0.336 nan 8.180 nan 0.000 1.317 166 A N 0.198 123.119 122.820 0.169 0.000 2.313 166 A HA 0.541 4.861 4.320 0.000 0.000 0.261 166 A C 0.046 177.791 177.584 0.269 0.000 1.090 166 A CA -0.323 51.789 52.037 0.126 0.000 0.807 166 A CB 0.096 19.126 19.000 0.049 0.000 1.055 166 A HN 0.109 nan 8.150 nan 0.000 0.492 167 F N 0.734 120.714 119.950 0.050 0.000 2.572 167 F HA 0.098 4.625 4.527 0.000 0.000 0.370 167 F C 0.949 176.761 175.800 0.020 0.000 1.103 167 F CA -0.158 57.870 58.000 0.046 0.000 1.286 167 F CB 0.221 39.257 39.000 0.060 0.000 1.105 167 F HN 0.572 nan 8.300 nan 0.000 0.583 168 D N 4.274 124.774 120.400 0.168 0.000 2.517 168 D HA 0.118 4.758 4.640 0.000 0.000 0.220 168 D C 1.356 177.667 176.300 0.019 0.000 1.158 168 D CA -0.086 53.951 54.000 0.061 0.000 0.992 168 D CB 0.005 40.813 40.800 0.013 0.000 1.058 168 D HN 0.227 nan 8.370 nan 0.000 0.516 169 I N 1.994 122.586 120.570 0.036 0.000 2.208 169 I HA -0.203 3.967 4.170 0.000 0.000 0.245 169 I C 1.943 177.908 176.117 -0.253 0.000 1.097 169 I CA 0.976 62.236 61.300 -0.066 0.000 1.363 169 I CB -0.454 37.543 38.000 -0.005 0.000 1.051 169 I HN 0.422 nan 8.210 nan 0.000 0.413 170 E N 0.788 120.885 120.200 -0.173 0.000 2.110 170 E HA -0.152 4.198 4.350 0.000 0.000 0.193 170 E C 2.294 178.786 176.600 -0.179 0.000 0.988 170 E CA 1.334 57.617 56.400 -0.195 0.000 0.804 170 E CB -0.531 29.098 29.700 -0.118 0.000 0.745 170 E HN 0.539 nan 8.360 nan 0.000 0.458 171 G N 1.069 109.797 108.800 -0.121 0.000 2.418 171 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 171 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 171 G C 1.766 176.606 174.900 -0.099 0.000 1.158 171 G CA 0.527 45.574 45.100 -0.088 0.000 0.771 171 G HN 0.168 nan 8.290 nan 0.000 0.545 172 L N -0.011 121.132 121.223 -0.132 0.000 2.027 172 L HA -0.018 4.322 4.340 0.000 0.000 0.206 172 L C 2.932 179.712 176.870 -0.150 0.000 1.074 172 L CA 1.290 56.082 54.840 -0.080 0.000 0.745 172 L CB -0.306 41.756 42.059 0.006 0.000 0.898 172 L HN 0.122 nan 8.230 nan 0.000 0.433 173 K N 0.149 120.209 120.400 -0.567 0.000 2.032 173 K HA -0.189 4.131 4.320 0.000 0.000 0.209 173 K C 2.239 178.764 176.600 -0.124 0.000 1.048 173 K CA 1.542 57.493 56.287 -0.559 0.000 0.927 173 K CB -0.369 31.663 32.500 -0.781 0.000 0.712 173 K HN 0.310 nan 8.250 nan 0.000 0.441 174 A N 1.380 124.128 122.820 -0.119 0.000 1.933 174 A HA -0.095 4.225 4.320 0.000 0.000 0.218 174 A C 2.349 179.943 177.584 0.017 0.000 1.175 174 A CA 1.749 53.764 52.037 -0.037 0.000 0.628 174 A CB -0.617 18.355 19.000 -0.047 0.000 0.814 174 A HN 0.346 nan 8.150 nan 0.000 0.444 175 A N -0.592 122.238 122.820 0.015 0.000 1.933 175 A HA 0.021 4.342 4.320 0.000 0.000 0.218 175 A C 2.217 179.848 177.584 0.079 0.000 1.175 175 A CA 1.764 53.821 52.037 0.034 0.000 0.628 175 A CB -0.790 18.215 19.000 0.008 0.000 0.814 175 A HN 0.360 nan 8.150 nan 0.000 0.444 176 V N -0.298 119.694 119.914 0.130 0.000 2.323 176 V HA -0.184 3.936 4.120 0.000 0.000 0.244 176 V C 3.033 179.237 176.094 0.183 0.000 1.041 176 V CA 1.807 64.213 62.300 0.178 0.000 1.025 176 V CB -1.131 30.863 31.823 0.284 0.000 0.656 176 V HN 0.591 nan 8.190 nan 0.000 0.451 177 A N -0.067 122.845 122.820 0.154 0.000 1.972 177 A HA -0.033 4.287 4.320 0.000 0.000 0.219 177 A C 2.245 179.891 177.584 0.104 0.000 1.169 177 A CA 1.808 53.918 52.037 0.122 0.000 0.635 177 A CB -0.545 18.506 19.000 0.084 0.000 0.810 177 A HN 0.576 nan 8.150 nan 0.000 0.446 178 A N -2.588 120.299 122.820 0.111 0.000 2.208 178 A HA 0.256 4.576 4.320 0.000 0.000 0.209 178 A C 0.576 178.251 177.584 0.151 0.000 1.161 178 A CA 0.260 52.359 52.037 0.103 0.000 0.782 178 A CB -0.294 18.757 19.000 0.086 0.000 0.816 178 A HN 0.495 nan 8.150 nan 0.000 0.477 179 Y N 0.881 121.196 120.300 0.024 0.000 2.342 179 Y HA 0.336 4.886 4.550 0.000 0.000 0.338 179 Y C 1.431 177.342 175.900 0.018 0.000 0.965 179 Y CA -0.669 57.442 58.100 0.018 0.000 1.159 179 Y CB 1.313 39.783 38.460 0.017 0.000 1.157 179 Y HN 0.206 nan 8.280 nan 0.000 0.486 180 S N 2.035 117.536 115.700 -0.331 0.000 2.474 180 S HA 0.080 4.551 4.470 0.000 0.000 0.235 180 S C 1.051 175.492 174.600 -0.264 0.000 0.997 180 S CA 0.430 58.489 58.200 -0.235 0.000 0.949 180 S CB -0.321 62.761 63.200 -0.198 0.000 0.766 180 S HN 0.770 nan 8.310 nan 0.000 0.517 181 G N 2.039 110.516 108.800 -0.538 0.000 2.525 181 G HA2 0.557 4.517 3.960 0.000 0.000 0.287 181 G HA3 0.557 4.517 3.960 0.000 0.000 0.287 181 G C -2.992 171.985 174.900 0.128 0.000 1.350 181 G CA -1.891 43.094 45.100 -0.193 0.000 1.039 181 G HN 0.220 nan 8.290 nan 0.000 0.513 182 P HA 0.291 nan 4.420 nan 0.000 0.271 182 P C -0.727 176.679 177.300 0.177 0.000 1.218 182 P CA -0.135 63.053 63.100 0.146 0.000 0.780 182 P CB 1.355 33.116 31.700 0.102 0.000 0.901 183 S N 1.715 117.449 115.700 0.057 0.000 2.526 183 S HA 0.599 5.069 4.470 0.000 0.000 0.293 183 S C -0.158 174.362 174.600 -0.134 0.000 1.092 183 S CA -0.595 57.578 58.200 -0.046 0.000 0.980 183 S CB 0.824 63.989 63.200 -0.059 0.000 1.048 183 S HN 0.261 nan 8.310 nan 0.000 0.483 184 I N 2.298 122.784 120.570 -0.141 0.000 2.404 184 I HA 0.471 4.642 4.170 0.000 0.000 0.293 184 I C -0.902 175.103 176.117 -0.187 0.000 0.992 184 I CA -0.904 60.288 61.300 -0.181 0.000 1.149 184 I CB 1.729 39.674 38.000 -0.092 0.000 1.315 184 I HN 0.232 nan 8.210 nan 0.000 0.446 185 V N 6.400 126.136 119.914 -0.296 0.000 2.417 185 V HA 0.263 4.383 4.120 0.000 0.000 0.291 185 V C -1.018 175.079 176.094 0.004 0.000 1.024 185 V CA -0.731 61.447 62.300 -0.204 0.000 0.861 185 V CB 1.502 33.030 31.823 -0.492 0.000 0.985 185 V HN 0.490 nan 8.190 nan 0.000 0.436 186 Y N 6.299 126.577 120.300 -0.038 0.000 2.345 186 Y HA 0.685 5.235 4.550 0.000 0.000 0.331 186 Y C -0.869 175.074 175.900 0.072 0.000 0.959 186 Y CA -1.235 56.883 58.100 0.029 0.000 1.204 186 Y CB 1.256 39.740 38.460 0.040 0.000 1.135 186 Y HN 0.532 nan 8.280 nan 0.000 0.477 187 L N 7.779 128.903 121.223 -0.165 0.000 2.345 187 L HA 0.504 4.844 4.340 0.000 0.000 0.274 187 L C -0.964 175.849 176.870 -0.095 0.000 0.999 187 L CA -1.088 53.734 54.840 -0.030 0.000 0.849 187 L CB 1.516 43.692 42.059 0.195 0.000 1.220 187 L HN 0.334 nan 8.230 nan 0.000 0.422 188 V N 2.585 122.460 119.914 -0.064 0.000 2.432 188 V HA 0.395 4.515 4.120 0.000 0.000 0.275 188 V C -0.202 175.999 176.094 0.179 0.000 1.043 188 V CA -0.387 61.919 62.300 0.011 0.000 0.925 188 V CB 1.424 33.241 31.823 -0.010 0.000 0.985 188 V HN 0.710 nan 8.190 nan 0.000 0.466 189 N N 5.407 124.202 118.700 0.159 0.000 2.629 189 N HA 0.413 5.154 4.740 0.000 0.000 0.277 189 N C -3.124 172.510 175.510 0.208 0.000 1.188 189 N CA -1.284 51.874 53.050 0.179 0.000 0.835 189 N CB 2.607 41.247 38.487 0.254 0.000 1.420 189 N HN 0.250 nan 8.380 nan 0.000 0.542 190 P HA 0.092 nan 4.420 nan 0.000 0.268 190 P C -0.413 176.940 177.300 0.088 0.000 1.205 190 P CA -0.113 62.986 63.100 -0.001 0.000 0.771 190 P CB 0.516 32.157 31.700 -0.097 0.000 0.858 191 N N 2.449 121.153 118.700 0.006 0.000 2.508 191 N HA 0.071 4.811 4.740 0.000 0.000 0.264 191 N C -0.397 175.184 175.510 0.118 0.000 1.216 191 N CA 0.138 53.239 53.050 0.084 0.000 0.943 191 N CB -0.001 38.514 38.487 0.047 0.000 1.113 191 N HN 0.240 nan 8.380 nan 0.000 0.447 192 N N 2.299 121.047 118.700 0.080 0.000 2.407 192 N HA 0.423 5.163 4.740 0.000 0.000 0.277 192 N C -2.400 172.964 175.510 -0.244 0.000 0.995 192 N CA -2.019 50.943 53.050 -0.146 0.000 0.903 192 N CB 2.046 40.455 38.487 -0.130 0.000 1.218 192 N HN 0.390 nan 8.380 nan 0.000 0.487 193 P HA 0.107 nan 4.420 nan 0.000 0.272 193 P C 0.728 177.563 177.300 -0.774 0.000 1.276 193 P CA 0.331 62.848 63.100 -0.971 0.000 0.871 193 P CB 0.351 31.003 31.700 -1.745 0.000 1.313 194 T N -3.937 110.206 114.554 -0.684 0.000 2.951 194 T HA 0.125 4.475 4.350 0.000 0.000 0.268 194 T C 1.783 176.406 174.700 -0.128 0.000 1.073 194 T CA 1.396 63.162 62.100 -0.557 0.000 1.134 194 T CB -1.248 67.391 68.868 -0.382 0.000 0.884 194 T HN 0.192 nan 8.240 nan 0.000 0.479 195 G N 1.449 110.214 108.800 -0.058 0.000 2.179 195 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 195 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 195 G C 0.335 175.067 174.900 -0.281 0.000 0.977 195 G CA 0.544 45.416 45.100 -0.380 0.000 0.641 195 G HN 1.163 nan 8.290 nan 0.000 0.533 196 T N -0.518 113.927 114.554 -0.181 0.000 2.899 196 T HA 0.699 5.049 4.350 0.000 0.000 0.284 196 T C 0.485 175.073 174.700 -0.187 0.000 1.004 196 T CA -0.156 61.847 62.100 -0.161 0.000 1.043 196 T CB 2.077 70.866 68.868 -0.132 0.000 1.013 196 T HN 1.357 nan 8.240 nan 0.000 0.518 197 I N -1.384 119.103 120.570 -0.138 0.000 2.676 197 I HA 0.641 4.812 4.170 0.000 0.000 0.309 197 I C -0.142 175.900 176.117 -0.126 0.000 0.990 197 I CA -0.769 60.484 61.300 -0.078 0.000 1.168 197 I CB 1.436 39.480 38.000 0.074 0.000 1.343 197 I HN 0.556 nan 8.210 nan 0.000 0.482 198 T N 5.138 119.622 114.554 -0.116 0.000 2.749 198 T HA 0.460 4.810 4.350 0.000 0.000 0.287 198 T C -2.471 172.237 174.700 0.012 0.000 0.970 198 T CA -0.977 61.067 62.100 -0.093 0.000 0.980 198 T CB 0.891 69.700 68.868 -0.098 0.000 0.924 198 T HN 0.499 nan 8.240 nan 0.000 0.456 199 P HA 0.112 nan 4.420 nan 0.000 0.265 199 P C 0.526 177.819 177.300 -0.012 0.000 1.187 199 P CA -0.111 62.997 63.100 0.012 0.000 0.766 199 P CB 0.431 32.137 31.700 0.009 0.000 0.820 200 A N 3.710 126.495 122.820 -0.058 0.000 1.978 200 A HA -0.214 4.106 4.320 0.000 0.000 0.220 200 A C 1.605 179.162 177.584 -0.045 0.000 1.170 200 A CA 2.006 53.988 52.037 -0.093 0.000 0.636 200 A CB -1.132 17.774 19.000 -0.156 0.000 0.810 200 A HN 0.647 nan 8.150 nan 0.000 0.448 201 D N -0.695 119.690 120.400 -0.025 0.000 2.371 201 D HA -0.012 4.628 4.640 0.000 0.000 0.221 201 D C 1.332 177.637 176.300 0.009 0.000 0.986 201 D CA 1.043 55.036 54.000 -0.011 0.000 0.899 201 D CB -0.381 40.412 40.800 -0.010 0.000 0.902 201 D HN 0.245 nan 8.370 nan 0.000 0.530 202 V N 0.236 120.163 119.914 0.022 0.000 2.575 202 V HA 0.044 4.164 4.120 0.000 0.000 0.242 202 V C 2.483 178.639 176.094 0.103 0.000 1.045 202 V CA 0.495 62.823 62.300 0.048 0.000 1.065 202 V CB -0.056 31.795 31.823 0.048 0.000 0.717 202 V HN 0.152 nan 8.190 nan 0.000 0.467 203 I N -0.036 120.594 120.570 0.100 0.000 2.277 203 I HA -0.142 4.029 4.170 0.000 0.000 0.243 203 I C 2.492 178.625 176.117 0.027 0.000 1.094 203 I CA 1.294 62.674 61.300 0.133 0.000 1.393 203 I CB -0.317 37.733 38.000 0.083 0.000 1.078 203 I HN 0.326 nan 8.210 nan 0.000 0.417 204 E N 0.924 121.106 120.200 -0.031 0.000 2.085 204 E HA -0.216 4.134 4.350 0.000 0.000 0.194 204 E C -0.681 175.889 176.600 -0.051 0.000 0.994 204 E CA 1.470 57.823 56.400 -0.079 0.000 0.801 204 E CB -0.991 28.664 29.700 -0.074 0.000 0.743 204 E HN 0.455 nan 8.360 nan 0.000 0.453 205 P HA -0.140 nan 4.420 nan 0.000 0.222 205 P C 0.726 178.090 177.300 0.107 0.000 1.153 205 P CA 0.670 63.792 63.100 0.037 0.000 0.798 205 P CB -0.090 31.637 31.700 0.044 0.000 0.796 206 W N 1.049 122.293 121.300 -0.093 0.000 2.355 206 W HA -0.129 4.531 4.660 0.000 0.000 0.309 206 W C 1.887 178.293 176.519 -0.189 0.000 1.206 206 W CA 1.183 58.479 57.345 -0.081 0.000 1.284 206 W CB -1.191 28.245 29.460 -0.040 0.000 1.145 206 W HN -0.176 nan 8.180 nan 0.000 0.502 207 I N 0.698 121.014 120.570 -0.424 0.000 2.252 207 I HA -0.253 3.917 4.170 0.000 0.000 0.245 207 I C 2.515 178.445 176.117 -0.313 0.000 1.102 207 I CA 1.443 62.263 61.300 -0.800 0.000 1.385 207 I CB -1.116 36.340 38.000 -0.907 0.000 1.064 207 I HN 0.000 nan 8.210 nan 0.000 0.414 208 A N 0.714 123.434 122.820 -0.167 0.000 2.019 208 A HA -0.187 4.133 4.320 0.000 0.000 0.219 208 A C 2.406 179.976 177.584 -0.024 0.000 1.164 208 A CA 1.833 53.823 52.037 -0.079 0.000 0.644 208 A CB -0.663 18.306 19.000 -0.051 0.000 0.805 208 A HN 0.534 nan 8.150 nan 0.000 0.449 209 S N -0.703 115.007 115.700 0.018 0.000 2.555 209 S HA -0.018 4.452 4.470 0.000 0.000 0.230 209 S C 0.682 175.325 174.600 0.071 0.000 0.978 209 S CA 0.697 58.938 58.200 0.069 0.000 0.934 209 S CB -0.545 62.739 63.200 0.140 0.000 0.766 209 S HN 0.522 nan 8.310 nan 0.000 0.533 210 K N 1.456 121.884 120.400 0.047 0.000 3.419 210 K HA -0.091 4.229 4.320 0.000 0.000 0.272 210 K C -2.541 174.120 176.600 0.102 0.000 0.973 210 K CA 0.462 56.786 56.287 0.063 0.000 0.749 210 K CB -1.733 30.786 32.500 0.032 0.000 1.403 210 K HN 0.504 nan 8.250 nan 0.000 0.456 211 P HA -0.011 nan 4.420 nan 0.000 0.265 211 P C -0.027 177.332 177.300 0.098 0.000 1.193 211 P CA 0.167 63.367 63.100 0.167 0.000 0.765 211 P CB 0.691 32.556 31.700 0.275 0.000 0.823 212 A N 3.375 126.244 122.820 0.082 0.000 2.540 212 A HA 0.017 4.337 4.320 0.000 0.000 0.239 212 A C 1.094 178.704 177.584 0.043 0.000 1.061 212 A CA 0.064 52.133 52.037 0.054 0.000 0.758 212 A CB -0.785 18.243 19.000 0.048 0.000 0.991 212 A HN 0.757 nan 8.150 nan 0.000 0.502 213 N N 0.342 119.059 118.700 0.028 0.000 2.735 213 N HA -0.139 4.601 4.740 0.000 0.000 0.248 213 N C -0.161 175.343 175.510 -0.010 0.000 1.083 213 N CA 1.565 54.630 53.050 0.024 0.000 0.703 213 N CB -0.892 37.620 38.487 0.040 0.000 1.005 213 N HN 0.828 nan 8.380 nan 0.000 0.550 217 I N 4.366 124.997 120.570 0.102 0.000 2.330 217 I HA 0.551 4.721 4.170 0.000 0.000 0.289 217 I C -0.851 175.382 176.117 0.194 0.000 1.001 217 I CA -1.005 60.391 61.300 0.160 0.000 1.193 217 I CB 1.421 39.566 38.000 0.241 0.000 1.345 217 I HN 0.213 nan 8.210 nan 0.000 0.461 218 V N 4.898 124.891 119.914 0.132 0.000 2.378 218 V HA 0.279 4.399 4.120 0.000 0.000 0.288 218 V C -0.423 175.723 176.094 0.087 0.000 1.016 218 V CA -0.545 61.811 62.300 0.094 0.000 0.840 218 V CB 1.709 33.569 31.823 0.061 0.000 0.994 218 V HN 0.614 nan 8.190 nan 0.000 0.431 219 D N 3.941 124.383 120.400 0.071 0.000 2.454 219 D HA 0.265 4.905 4.640 0.000 0.000 0.225 219 D C 0.329 176.668 176.300 0.065 0.000 1.081 219 D CA -0.303 53.744 54.000 0.078 0.000 0.864 219 D CB 1.253 42.128 40.800 0.126 0.000 1.040 219 D HN 0.655 nan 8.370 nan 0.000 0.517 220 E N 2.485 122.714 120.200 0.047 0.000 2.511 220 E HA 0.212 4.562 4.350 0.000 0.000 0.214 220 E C 1.331 177.925 176.600 -0.010 0.000 1.062 220 E CA -0.405 56.046 56.400 0.085 0.000 1.213 220 E CB 0.764 30.553 29.700 0.148 0.000 1.214 220 E HN 0.523 nan 8.360 nan 0.000 0.441 221 A N 0.399 123.152 122.820 -0.112 0.000 1.915 221 A HA -0.232 4.089 4.320 0.000 0.000 0.220 221 A C 1.245 178.627 177.584 -0.337 0.000 1.198 221 A CA 1.561 53.401 52.037 -0.329 0.000 0.647 221 A CB -0.516 18.119 19.000 -0.609 0.000 0.825 221 A HN 0.409 nan 8.150 nan 0.000 0.456 222 Y N -1.066 119.291 120.300 0.093 0.000 2.524 222 Y HA 0.484 5.034 4.550 0.000 0.000 0.266 222 Y C 2.191 178.125 175.900 0.057 0.000 1.180 222 Y CA -0.161 58.053 58.100 0.190 0.000 1.244 222 Y CB -0.387 38.208 38.460 0.225 0.000 1.125 222 Y HN 0.314 nan 8.280 nan 0.000 0.524 223 A N 0.148 122.985 122.820 0.030 0.000 1.969 223 A HA -0.162 4.159 4.320 0.000 0.000 0.218 223 A C 1.826 179.305 177.584 -0.175 0.000 1.169 223 A CA 1.487 53.440 52.037 -0.140 0.000 0.635 223 A CB -0.214 18.840 19.000 0.089 0.000 0.810 223 A HN 0.369 nan 8.150 nan 0.000 0.445 224 E N -0.782 119.308 120.200 -0.183 0.000 2.338 224 E HA -0.068 4.283 4.350 0.000 0.000 0.197 224 E C 0.988 177.397 176.600 -0.318 0.000 1.007 224 E CA 0.745 56.984 56.400 -0.267 0.000 0.849 224 E CB -0.342 29.142 29.700 -0.361 0.000 0.774 224 E HN 0.716 nan 8.360 nan 0.000 0.506 225 F N -0.130 119.754 119.950 -0.110 0.000 2.710 225 F HA 0.031 4.558 4.527 0.000 0.000 0.298 225 F C 0.753 176.451 175.800 -0.169 0.000 1.137 225 F CA -0.030 57.894 58.000 -0.126 0.000 1.444 225 F CB -0.059 38.875 39.000 -0.110 0.000 1.111 225 F HN -0.233 nan 8.300 nan 0.000 0.580 226 V N 1.738 121.598 119.914 -0.090 0.000 2.655 226 V HA -0.056 4.064 4.120 0.000 0.000 0.300 226 V C 0.969 177.010 176.094 -0.088 0.000 1.044 226 V CA 0.254 62.438 62.300 -0.192 0.000 1.095 226 V CB 0.724 32.229 31.823 -0.530 0.000 0.952 226 V HN 0.301 nan 8.190 nan 0.000 0.485 227 N N 1.509 120.172 118.700 -0.062 0.000 2.348 227 N HA 0.019 4.759 4.740 0.000 0.000 0.183 227 N C 0.529 176.042 175.510 0.004 0.000 1.094 227 N CA -0.018 53.020 53.050 -0.021 0.000 0.885 227 N CB 0.257 38.731 38.487 -0.021 0.000 1.065 227 N HN 0.693 nan 8.380 nan 0.000 0.472 228 D N 2.992 123.393 120.400 0.003 0.000 2.434 228 D HA 0.021 4.661 4.640 0.000 0.000 0.252 228 D C -1.441 174.911 176.300 0.087 0.000 1.185 228 D CA -1.282 52.740 54.000 0.037 0.000 0.886 228 D CB 1.519 42.339 40.800 0.033 0.000 1.148 228 D HN 0.135 nan 8.370 nan 0.000 0.483 229 P HA -0.009 nan 4.420 nan 0.000 0.237 229 P C 0.840 178.180 177.300 0.067 0.000 1.178 229 P CA 0.345 63.486 63.100 0.069 0.000 0.766 229 P CB 0.373 32.096 31.700 0.039 0.000 0.876 230 R N -1.306 119.236 120.500 0.070 0.000 2.236 230 R HA 0.070 4.410 4.340 0.000 0.000 0.208 230 R C 0.876 177.215 176.300 0.065 0.000 1.036 230 R CA 0.041 56.171 56.100 0.050 0.000 1.001 230 R CB -0.456 29.867 30.300 0.039 0.000 0.896 230 R HN 0.208 nan 8.270 nan 0.000 0.464 231 F N 1.671 121.612 119.950 -0.014 0.000 2.412 231 F HA 0.254 4.781 4.527 0.000 0.000 0.348 231 F C 0.092 175.888 175.800 -0.006 0.000 1.102 231 F CA -0.365 57.627 58.000 -0.012 0.000 1.196 231 F CB 0.571 39.563 39.000 -0.013 0.000 1.144 231 F HN -0.289 nan 8.300 nan 0.000 0.541 232 R N 4.010 123.929 120.500 -0.968 0.000 2.574 232 R HA 0.311 4.651 4.340 0.000 0.000 0.288 232 R C -0.983 174.727 176.300 -0.983 0.000 1.004 232 R CA -0.729 54.944 56.100 -0.712 0.000 0.895 232 R CB 1.800 31.906 30.300 -0.323 0.000 1.191 232 R HN 0.779 nan 8.270 nan 0.000 0.444 233 S N 2.814 118.198 115.700 -0.527 0.000 2.560 233 S HA 0.008 4.478 4.470 0.000 0.000 0.284 233 S C 1.164 175.663 174.600 -0.168 0.000 1.327 233 S CA -0.306 57.760 58.200 -0.222 0.000 1.055 233 S CB 0.516 63.742 63.200 0.043 0.000 0.868 233 S HN 0.588 nan 8.310 nan 0.000 0.506 234 I N 4.913 125.418 120.570 -0.107 0.000 3.111 234 I HA 0.011 4.181 4.170 0.000 0.000 0.272 234 I C 2.290 178.388 176.117 -0.031 0.000 1.268 234 I CA 0.853 62.103 61.300 -0.083 0.000 1.467 234 I CB -0.494 37.462 38.000 -0.074 0.000 1.087 234 I HN 0.807 nan 8.210 nan 0.000 0.467 235 S N 0.888 116.601 115.700 0.021 0.000 2.372 235 S HA -0.091 4.380 4.470 0.000 0.000 0.227 235 S C -1.188 173.441 174.600 0.049 0.000 1.044 235 S CA 0.958 59.205 58.200 0.079 0.000 1.050 235 S CB -0.969 62.367 63.200 0.227 0.000 0.901 235 S HN 0.277 nan 8.310 nan 0.000 0.447 239 T N 1.290 115.869 114.554 0.042 0.000 2.737 239 T HA -0.250 4.100 4.350 0.000 0.000 0.269 239 T C 1.444 176.163 174.700 0.032 0.000 1.040 239 T CA 1.886 64.010 62.100 0.039 0.000 1.142 239 T CB -0.241 68.646 68.868 0.033 0.000 0.861 239 T HN 0.378 nan 8.240 nan 0.000 0.456 240 Q N -0.255 119.559 119.800 0.024 0.000 2.444 240 Q HA 0.307 4.647 4.340 0.000 0.000 0.206 240 Q C 1.522 177.540 176.000 0.030 0.000 0.948 240 Q CA 0.366 56.180 55.803 0.019 0.000 0.946 240 Q CB 0.482 29.222 28.738 0.003 0.000 1.027 240 Q HN 0.613 nan 8.270 nan 0.000 0.513 241 G N 0.109 108.941 108.800 0.053 0.000 2.168 241 G HA2 -0.206 3.754 3.960 0.000 0.000 0.197 241 G HA3 -0.206 3.754 3.960 0.000 0.000 0.197 241 G C 0.171 175.109 174.900 0.063 0.000 0.997 241 G CA -0.311 44.844 45.100 0.091 0.000 0.658 241 G HN 0.469 nan 8.290 nan 0.000 0.513 242 A N 0.201 123.039 122.820 0.029 0.000 2.546 242 A HA 0.524 4.844 4.320 0.000 0.000 0.243 242 A C 0.981 178.562 177.584 -0.005 0.000 1.063 242 A CA 1.230 53.262 52.037 -0.008 0.000 0.757 242 A CB 0.136 19.120 19.000 -0.028 0.000 0.991 242 A HN 0.527 nan 8.150 nan 0.000 0.503 243 E N 0.986 121.142 120.200 -0.073 0.000 2.498 243 E HA -0.028 4.322 4.350 0.000 0.000 0.203 243 E C 0.150 176.720 176.600 -0.051 0.000 1.013 243 E CA 0.181 56.513 56.400 -0.113 0.000 0.927 243 E CB 0.209 29.752 29.700 -0.261 0.000 1.012 243 E HN 0.836 nan 8.360 nan 0.000 0.482 244 N N 1.032 119.714 118.700 -0.030 0.000 2.282 244 N HA 0.122 4.862 4.740 0.000 0.000 0.240 244 N C -0.283 175.249 175.510 0.037 0.000 1.182 244 N CA -0.090 52.956 53.050 -0.007 0.000 0.874 244 N CB 0.301 38.817 38.487 0.048 0.000 1.126 244 N HN 0.023 nan 8.380 nan 0.000 0.516 245 I N 0.719 121.291 120.570 0.002 0.000 2.499 245 I HA 0.430 4.600 4.170 0.000 0.000 0.288 245 I C -0.724 175.396 176.117 0.005 0.000 1.048 245 I CA -0.878 60.430 61.300 0.014 0.000 1.062 245 I CB 2.192 40.181 38.000 -0.019 0.000 1.238 245 I HN -0.178 nan 8.210 nan 0.000 0.426 246 I N 6.462 127.036 120.570 0.007 0.000 2.355 246 I HA 0.289 4.459 4.170 0.000 0.000 0.288 246 I C -0.671 175.461 176.117 0.025 0.000 0.999 246 I CA -0.686 60.624 61.300 0.017 0.000 1.163 246 I CB 1.721 39.730 38.000 0.015 0.000 1.316 246 I HN 0.334 nan 8.210 nan 0.000 0.454 247 L N 8.477 129.699 121.223 -0.002 0.000 2.275 247 L HA 0.551 4.891 4.340 0.000 0.000 0.288 247 L C -1.011 175.819 176.870 -0.068 0.000 1.046 247 L CA 0.023 54.848 54.840 -0.025 0.000 0.805 247 L CB 0.827 42.854 42.059 -0.054 0.000 1.193 247 L HN 0.443 nan 8.230 nan 0.000 0.426 248 L N 5.782 126.970 121.223 -0.058 0.000 2.322 248 L HA 0.630 4.970 4.340 0.000 0.000 0.281 248 L C -0.233 176.510 176.870 -0.212 0.000 1.014 248 L CA -0.767 54.003 54.840 -0.118 0.000 0.815 248 L CB 1.479 43.536 42.059 -0.004 0.000 1.247 248 L HN 0.542 nan 8.230 nan 0.000 0.421 249 K N 1.210 121.344 120.400 -0.442 0.000 2.443 249 K HA 0.714 5.034 4.320 0.000 0.000 0.251 249 K C -0.880 175.465 176.600 -0.425 0.000 0.972 249 K CA -0.653 55.313 56.287 -0.534 0.000 0.833 249 K CB 2.588 34.490 32.500 -0.996 0.000 1.317 249 K HN 0.522 nan 8.250 nan 0.000 0.441 250 T N -0.121 114.284 114.554 -0.249 0.000 2.894 250 T HA 0.525 4.876 4.350 0.000 0.000 0.309 250 T C -0.417 174.260 174.700 -0.039 0.000 1.208 250 T CA -0.456 61.611 62.100 -0.055 0.000 1.016 250 T CB 0.433 69.273 68.868 -0.046 0.000 1.192 250 T HN 0.326 nan 8.240 nan 0.000 0.491 251 F N 1.672 121.657 119.950 0.058 0.000 2.765 251 F HA 0.246 4.773 4.527 0.000 0.000 0.302 251 F C 2.459 178.337 175.800 0.130 0.000 1.111 251 F CA -0.073 57.971 58.000 0.073 0.000 1.359 251 F CB 0.320 39.307 39.000 -0.022 0.000 1.097 251 F HN 0.459 nan 8.300 nan 0.000 0.577 252 S N -0.577 115.252 115.700 0.215 0.000 2.522 252 S HA -0.033 4.437 4.470 0.000 0.000 0.227 252 S C 1.770 176.485 174.600 0.192 0.000 0.986 252 S CA 0.746 59.051 58.200 0.175 0.000 0.929 252 S CB 0.096 63.358 63.200 0.103 0.000 0.769 252 S HN 0.197 nan 8.310 nan 0.000 0.529 253 K N 0.827 121.340 120.400 0.188 0.000 2.831 253 K HA 0.362 4.683 4.320 0.000 0.000 0.251 253 K C 1.752 178.531 176.600 0.298 0.000 1.221 253 K CA -0.181 56.275 56.287 0.282 0.000 0.976 253 K CB -1.313 31.345 32.500 0.264 0.000 1.745 253 K HN 0.139 nan 8.250 nan 0.000 0.414 254 I N 2.302 122.884 120.570 0.019 0.000 2.264 254 I HA -0.258 3.912 4.170 0.000 0.000 0.248 254 I C 2.037 178.147 176.117 -0.010 0.000 1.111 254 I CA 1.723 62.857 61.300 -0.277 0.000 1.382 254 I CB -0.093 37.495 38.000 -0.687 0.000 1.060 254 I HN 0.281 nan 8.210 nan 0.000 0.418 255 H N 1.098 120.256 119.070 0.147 0.000 2.555 255 H HA 0.334 4.890 4.556 0.000 0.000 0.269 255 H C 1.188 176.714 175.328 0.329 0.000 0.988 255 H CA 0.540 56.769 56.048 0.302 0.000 1.178 255 H CB -0.411 29.546 29.762 0.325 0.000 1.373 255 H HN 0.470 nan 8.280 nan 0.000 0.588 262 V N -0.310 119.648 119.914 0.074 0.000 2.482 262 V HA 0.914 5.034 4.120 0.000 0.000 0.295 262 V C 0.470 176.728 176.094 0.273 0.000 1.026 262 V CA -0.589 61.763 62.300 0.088 0.000 0.856 262 V CB 1.997 33.741 31.823 -0.132 0.000 1.001 262 V HN 0.562 nan 8.190 nan 0.000 0.424 263 G N 3.220 112.176 108.800 0.260 0.000 2.866 263 G HA2 0.890 4.850 3.960 0.000 0.000 0.289 263 G HA3 0.890 4.850 3.960 0.000 0.000 0.289 263 G C -1.702 173.415 174.900 0.361 0.000 1.396 263 G CA -0.656 44.620 45.100 0.293 0.000 0.848 263 G HN 1.010 nan 8.290 nan 0.000 0.515 264 Y N -3.036 117.321 120.300 0.094 0.000 2.677 264 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 264 Y C -0.468 175.449 175.900 0.029 0.000 1.196 264 Y CA -1.581 56.557 58.100 0.064 0.000 1.059 264 Y CB 0.954 39.464 38.460 0.083 0.000 1.315 264 Y HN 1.051 nan 8.280 nan 0.000 0.455 265 A N 1.346 124.242 122.820 0.127 0.000 2.340 265 A HA 0.852 5.172 4.320 0.000 0.000 0.331 265 A C -1.505 176.141 177.584 0.105 0.000 1.140 265 A CA -0.868 51.193 52.037 0.041 0.000 0.801 265 A CB 1.305 20.336 19.000 0.051 0.000 1.234 265 A HN 0.880 nan 8.150 nan 0.000 0.469 266 V N 0.767 120.688 119.914 0.011 0.000 2.487 266 V HA 0.837 4.957 4.120 0.000 0.000 0.298 266 V C 0.319 176.418 176.094 0.008 0.000 1.028 266 V CA 0.244 62.539 62.300 -0.009 0.000 0.860 266 V CB 0.674 32.402 31.823 -0.159 0.000 0.991 266 V HN 1.596 nan 8.190 nan 0.000 0.427 267 A N 2.508 125.350 122.820 0.037 0.000 2.536 267 A HA 0.604 4.924 4.320 0.000 0.000 0.293 267 A C -0.812 176.827 177.584 0.092 0.000 1.119 267 A CA -0.665 51.412 52.037 0.066 0.000 0.654 267 A CB 1.007 20.056 19.000 0.082 0.000 1.291 267 A HN 0.892 nan 8.150 nan 0.000 0.439 268 H N 0.307 119.395 119.070 0.029 0.000 2.948 268 H HA 0.091 4.647 4.556 0.000 0.000 0.351 268 H C -1.703 173.651 175.328 0.042 0.000 1.079 268 H CA -0.191 55.877 56.048 0.033 0.000 1.407 268 H CB 1.148 30.929 29.762 0.032 0.000 1.373 268 H HN 0.178 nan 8.280 nan 0.000 0.605 269 P HA -0.156 nan 4.420 nan 0.000 0.218 269 P C 1.491 178.805 177.300 0.023 0.000 1.148 269 P CA 2.371 65.382 63.100 -0.149 0.000 0.822 269 P CB 0.001 31.562 31.700 -0.233 0.000 0.784 270 T N -3.623 111.049 114.554 0.197 0.000 2.788 270 T HA -0.104 4.246 4.350 0.000 0.000 0.268 270 T C 1.770 176.588 174.700 0.197 0.000 1.044 270 T CA 1.277 63.514 62.100 0.227 0.000 1.139 270 T CB -1.413 67.634 68.868 0.299 0.000 0.867 270 T HN -0.094 nan 8.240 nan 0.000 0.454 271 V N 1.490 121.547 119.914 0.239 0.000 2.407 271 V HA -0.019 4.101 4.120 0.000 0.000 0.245 271 V C 2.763 178.973 176.094 0.192 0.000 1.041 271 V CA 0.855 63.309 62.300 0.256 0.000 1.040 271 V CB -0.569 31.393 31.823 0.232 0.000 0.671 271 V HN 0.394 nan 8.190 nan 0.000 0.455 272 I N 1.020 121.669 120.570 0.132 0.000 2.208 272 I HA -0.249 3.921 4.170 0.000 0.000 0.245 272 I C 2.726 178.887 176.117 0.073 0.000 1.097 272 I CA 2.023 63.379 61.300 0.093 0.000 1.363 272 I CB -1.570 36.465 38.000 0.058 0.000 1.051 272 I HN 0.318 nan 8.210 nan 0.000 0.413 273 A N 0.589 123.446 122.820 0.061 0.000 1.908 273 A HA -0.157 4.163 4.320 0.000 0.000 0.218 273 A C 1.596 179.198 177.584 0.030 0.000 1.181 273 A CA 0.802 52.859 52.037 0.032 0.000 0.627 273 A CB -0.772 18.244 19.000 0.027 0.000 0.818 273 A HN 0.302 nan 8.150 nan 0.000 0.445 277 R N -0.432 119.964 120.500 -0.173 0.000 2.237 277 R HA 0.101 4.441 4.340 0.000 0.000 0.219 277 R C 0.757 176.615 176.300 -0.736 0.000 1.080 277 R CA 0.961 56.782 56.100 -0.465 0.000 0.995 277 R CB -0.141 29.772 30.300 -0.646 0.000 0.875 277 R HN 0.473 nan 8.270 nan 0.000 0.462 278 Y N -0.817 119.452 120.300 -0.051 0.000 2.612 278 Y HA 0.201 4.751 4.550 0.000 0.000 0.250 278 Y C 0.220 176.086 175.900 -0.056 0.000 1.175 278 Y CA -0.811 57.254 58.100 -0.059 0.000 1.205 278 Y CB 0.789 39.205 38.460 -0.074 0.000 1.201 278 Y HN -0.199 nan 8.280 nan 0.000 0.532 279 V N -2.672 117.246 119.914 0.007 0.000 3.001 279 V HA 0.912 5.032 4.120 0.000 0.000 0.314 279 V C 0.019 176.092 176.094 -0.036 0.000 1.099 279 V CA -1.498 60.800 62.300 -0.003 0.000 0.989 279 V CB 1.668 33.495 31.823 0.006 0.000 1.040 279 V HN -0.028 nan 8.190 nan 0.000 0.434 280 A N 2.205 125.008 122.820 -0.028 0.000 3.126 280 A HA 0.766 5.086 4.320 0.000 0.000 0.268 280 A C 1.167 178.723 177.584 -0.046 0.000 1.605 280 A CA 0.445 52.457 52.037 -0.040 0.000 1.305 280 A CB -1.325 17.658 19.000 -0.028 0.000 1.160 280 A HN 2.779 nan 8.150 nan 0.000 0.609 281 G N 0.675 109.443 108.800 -0.053 0.000 2.697 281 G HA2 -0.195 3.765 3.960 0.000 0.000 0.240 281 G HA3 -0.195 3.765 3.960 0.000 0.000 0.240 281 G C -0.387 174.490 174.900 -0.038 0.000 1.346 281 G CA -0.086 44.982 45.100 -0.054 0.000 0.887 281 G HN 0.704 nan 8.290 nan 0.000 0.569 282 E N 0.722 120.896 120.200 -0.043 0.000 2.121 282 E HA 0.445 4.795 4.350 0.000 0.000 0.255 282 E C -0.289 176.284 176.600 -0.046 0.000 0.906 282 E CA -0.278 56.103 56.400 -0.033 0.000 0.745 282 E CB 0.895 30.577 29.700 -0.029 0.000 1.155 282 E HN 0.401 nan 8.360 nan 0.000 0.424 283 K N 3.375 123.756 120.400 -0.032 0.000 3.146 283 K HA 0.260 4.580 4.320 0.000 0.000 0.168 283 K C -0.425 176.175 176.600 -0.001 0.000 1.075 283 K CA -0.465 55.809 56.287 -0.022 0.000 0.843 283 K CB 0.724 33.214 32.500 -0.017 0.000 1.002 283 K HN 0.298 nan 8.250 nan 0.000 0.597 284 I N 2.053 122.607 120.570 -0.027 0.000 2.779 284 I HA -0.025 4.146 4.170 0.000 0.000 0.285 284 I C 0.835 176.935 176.117 -0.027 0.000 1.134 284 I CA -0.395 60.889 61.300 -0.027 0.000 1.398 284 I CB 0.030 37.998 38.000 -0.052 0.000 1.404 284 I HN 0.495 nan 8.210 nan 0.000 0.587 285 N N 2.608 121.307 118.700 -0.001 0.000 2.508 285 N HA -0.027 4.713 4.740 0.000 0.000 0.264 285 N C 0.588 176.128 175.510 0.050 0.000 1.216 285 N CA -0.133 52.937 53.050 0.034 0.000 0.943 285 N CB 0.572 39.086 38.487 0.044 0.000 1.113 285 N HN 0.407 nan 8.380 nan 0.000 0.447 286 F N 1.645 121.581 119.950 -0.024 0.000 2.126 286 F HA -0.151 4.376 4.527 0.000 0.000 0.299 286 F C 2.274 178.045 175.800 -0.049 0.000 1.096 286 F CA 1.310 59.289 58.000 -0.034 0.000 1.255 286 F CB -0.487 38.492 39.000 -0.034 0.000 0.997 286 F HN 0.615 nan 8.300 nan 0.000 0.479 287 S N -0.386 115.432 115.700 0.197 0.000 2.368 287 S HA -0.111 4.359 4.470 0.000 0.000 0.224 287 S C 2.397 177.013 174.600 0.028 0.000 1.029 287 S CA 1.084 59.334 58.200 0.083 0.000 0.988 287 S CB -1.131 62.088 63.200 0.031 0.000 0.838 287 S HN 0.529 nan 8.310 nan 0.000 0.462 288 G N 1.426 110.227 108.800 0.003 0.000 2.418 288 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 288 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 288 G C 1.458 176.272 174.900 -0.143 0.000 1.158 288 G CA 1.014 46.073 45.100 -0.070 0.000 0.771 288 G HN 0.415 nan 8.290 nan 0.000 0.545 289 V N 1.252 121.103 119.914 -0.104 0.000 2.295 289 V HA -0.140 3.980 4.120 0.000 0.000 0.246 289 V C 2.535 178.558 176.094 -0.119 0.000 1.049 289 V CA 2.229 64.438 62.300 -0.152 0.000 1.024 289 V CB -0.398 31.328 31.823 -0.161 0.000 0.648 289 V HN 0.249 nan 8.190 nan 0.000 0.447 290 D N 0.079 120.472 120.400 -0.011 0.000 2.183 290 D HA -0.039 4.601 4.640 0.000 0.000 0.203 290 D C 2.164 178.436 176.300 -0.046 0.000 0.969 290 D CA 1.402 55.409 54.000 0.012 0.000 0.842 290 D CB -0.243 40.618 40.800 0.102 0.000 0.957 290 D HN 0.422 nan 8.370 nan 0.000 0.484 291 A N 0.864 123.641 122.820 -0.073 0.000 1.898 291 A HA 0.016 4.336 4.320 0.000 0.000 0.216 291 A C 2.282 179.769 177.584 -0.162 0.000 1.181 291 A CA 1.891 53.873 52.037 -0.092 0.000 0.620 291 A CB -0.643 18.311 19.000 -0.078 0.000 0.819 291 A HN 0.215 nan 8.150 nan 0.000 0.442 292 A N -0.159 122.460 122.820 -0.335 0.000 1.902 292 A HA -0.049 4.271 4.320 0.000 0.000 0.217 292 A C 2.167 179.588 177.584 -0.272 0.000 1.181 292 A CA 1.485 53.144 52.037 -0.631 0.000 0.623 292 A CB -0.628 17.629 19.000 -1.238 0.000 0.818 292 A HN 0.464 nan 8.150 nan 0.000 0.443 293 L N -0.819 120.297 121.223 -0.177 0.000 2.042 293 L HA -0.226 4.114 4.340 0.000 0.000 0.210 293 L C 3.101 179.960 176.870 -0.019 0.000 1.076 293 L CA 1.197 55.992 54.840 -0.074 0.000 0.749 293 L CB -0.493 41.533 42.059 -0.055 0.000 0.893 293 L HN 0.452 nan 8.230 nan 0.000 0.432 294 A N -1.176 121.632 122.820 -0.020 0.000 1.898 294 A HA -0.105 4.215 4.320 0.000 0.000 0.216 294 A C 1.803 179.419 177.584 0.054 0.000 1.181 294 A CA 1.101 53.144 52.037 0.010 0.000 0.620 294 A CB -0.420 18.576 19.000 -0.007 0.000 0.819 294 A HN 0.349 nan 8.150 nan 0.000 0.442 298 D N 1.975 122.449 120.400 0.123 0.000 2.563 298 D HA 0.175 4.815 4.640 0.000 0.000 0.222 298 D C 1.214 177.617 176.300 0.172 0.000 1.145 298 D CA 0.030 54.114 54.000 0.140 0.000 1.001 298 D CB 0.299 41.184 40.800 0.142 0.000 1.049 298 D HN 0.205 nan 8.370 nan 0.000 0.515 299 S N 1.140 116.913 115.700 0.122 0.000 2.423 299 S HA -0.121 4.349 4.470 0.000 0.000 0.231 299 S C 2.051 176.706 174.600 0.091 0.000 1.014 299 S CA 0.637 58.894 58.200 0.096 0.000 0.965 299 S CB 0.008 63.250 63.200 0.069 0.000 0.785 299 S HN 0.315 nan 8.310 nan 0.000 0.495 300 A N 1.425 124.310 122.820 0.108 0.000 1.902 300 A HA 0.056 4.376 4.320 0.000 0.000 0.217 300 A C 1.939 179.611 177.584 0.147 0.000 1.181 300 A CA 1.421 53.518 52.037 0.101 0.000 0.623 300 A CB -1.108 17.945 19.000 0.088 0.000 0.818 300 A HN 0.596 nan 8.150 nan 0.000 0.443 301 F N 0.801 120.798 119.950 0.079 0.000 2.134 301 F HA -0.168 4.359 4.527 0.000 0.000 0.299 301 F C 1.940 177.797 175.800 0.095 0.000 1.097 301 F CA 1.475 59.554 58.000 0.132 0.000 1.264 301 F CB -0.058 39.013 39.000 0.118 0.000 1.001 301 F HN 0.137 nan 8.300 nan 0.000 0.479 302 I N 0.208 120.777 120.570 -0.002 0.000 2.226 302 I HA -0.272 3.898 4.170 0.000 0.000 0.245 302 I C 2.322 178.306 176.117 -0.223 0.000 1.100 302 I CA 1.727 62.911 61.300 -0.194 0.000 1.374 302 I CB -1.873 36.044 38.000 -0.138 0.000 1.057 302 I HN 0.179 nan 8.210 nan 0.000 0.413 303 T N 0.554 115.048 114.554 -0.101 0.000 2.684 303 T HA -0.259 4.091 4.350 0.000 0.000 0.267 303 T C 1.865 176.526 174.700 -0.065 0.000 1.036 303 T CA 1.781 63.842 62.100 -0.064 0.000 1.148 303 T CB -0.572 68.294 68.868 -0.003 0.000 0.863 303 T HN 0.341 nan 8.240 nan 0.000 0.436 304 Y N 1.627 121.803 120.300 -0.208 0.000 2.181 304 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 304 Y C 2.800 178.533 175.900 -0.279 0.000 1.146 304 Y CA 1.323 59.295 58.100 -0.213 0.000 1.164 304 Y CB -0.884 37.458 38.460 -0.196 0.000 0.982 304 Y HN 0.154 nan 8.280 nan 0.000 0.515 305 S N -0.053 115.243 115.700 -0.672 0.000 2.359 305 S HA -0.289 4.181 4.470 0.000 0.000 0.224 305 S C 2.240 176.676 174.600 -0.273 0.000 1.035 305 S CA 1.966 59.785 58.200 -0.635 0.000 1.018 305 S CB -0.539 62.244 63.200 -0.695 0.000 0.876 305 S HN 0.622 nan 8.310 nan 0.000 0.448 306 K N 0.801 121.075 120.400 -0.210 0.000 2.025 306 K HA -0.092 4.229 4.320 0.000 0.000 0.207 306 K C 2.364 178.935 176.600 -0.048 0.000 1.049 306 K CA 1.489 57.749 56.287 -0.045 0.000 0.933 306 K CB -0.331 32.111 32.500 -0.095 0.000 0.714 306 K HN 0.330 nan 8.250 nan 0.000 0.438 307 K N 0.316 120.654 120.400 -0.102 0.000 2.032 307 K HA -0.153 4.167 4.320 0.000 0.000 0.209 307 K C 2.240 178.778 176.600 -0.103 0.000 1.048 307 K CA 1.775 58.020 56.287 -0.070 0.000 0.927 307 K CB -0.279 32.208 32.500 -0.021 0.000 0.712 307 K HN 0.146 nan 8.250 nan 0.000 0.441 308 S N 0.653 116.218 115.700 -0.225 0.000 2.368 308 S HA -0.196 4.274 4.470 0.000 0.000 0.225 308 S C 1.781 176.295 174.600 -0.145 0.000 1.030 308 S CA 1.821 59.883 58.200 -0.231 0.000 0.999 308 S CB -0.469 62.451 63.200 -0.467 0.000 0.844 308 S HN 0.485 nan 8.310 nan 0.000 0.459 309 N N 1.336 119.965 118.700 -0.117 0.000 2.104 309 N HA -0.116 4.624 4.740 0.000 0.000 0.190 309 N C 1.314 176.763 175.510 -0.102 0.000 1.024 309 N CA 1.973 54.962 53.050 -0.102 0.000 0.853 309 N CB -0.408 38.045 38.487 -0.058 0.000 1.008 309 N HN 0.362 nan 8.380 nan 0.000 0.424 310 D N -0.521 119.838 120.400 -0.068 0.000 2.117 310 D HA -0.105 4.535 4.640 0.000 0.000 0.197 310 D C 2.031 178.290 176.300 -0.069 0.000 0.987 310 D CA 0.839 54.801 54.000 -0.064 0.000 0.829 310 D CB -0.390 40.386 40.800 -0.040 0.000 0.961 310 D HN 0.122 nan 8.370 nan 0.000 0.460 311 V N 0.889 120.765 119.914 -0.063 0.000 2.295 311 V HA -0.220 3.900 4.120 0.000 0.000 0.246 311 V C 2.547 178.599 176.094 -0.070 0.000 1.049 311 V CA 1.684 63.950 62.300 -0.056 0.000 1.024 311 V CB -0.590 31.208 31.823 -0.043 0.000 0.648 311 V HN 0.130 nan 8.190 nan 0.000 0.447 312 S N -0.740 114.911 115.700 -0.081 0.000 2.368 312 S HA -0.231 4.239 4.470 0.000 0.000 0.225 312 S C 2.104 176.644 174.600 -0.101 0.000 1.030 312 S CA 1.754 59.903 58.200 -0.086 0.000 0.999 312 S CB -0.398 62.751 63.200 -0.085 0.000 0.844 312 S HN 0.526 nan 8.310 nan 0.000 0.459 313 R N 1.186 121.616 120.500 -0.118 0.000 2.080 313 R HA -0.150 4.190 4.340 0.000 0.000 0.236 313 R C 2.537 178.751 176.300 -0.142 0.000 1.137 313 R CA 1.576 57.592 56.100 -0.141 0.000 0.943 313 R CB -0.380 29.832 30.300 -0.147 0.000 0.846 313 R HN 0.340 nan 8.270 nan 0.000 0.431 314 Q N 0.798 120.532 119.800 -0.110 0.000 2.112 314 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 314 Q C 2.078 178.015 176.000 -0.105 0.000 0.987 314 Q CA 1.906 57.650 55.803 -0.098 0.000 0.858 314 Q CB -0.175 28.524 28.738 -0.066 0.000 0.905 314 Q HN 0.512 nan 8.270 nan 0.000 0.420 315 I N 0.452 120.963 120.570 -0.098 0.000 2.179 315 I HA -0.299 3.871 4.170 0.000 0.000 0.242 315 I C 2.409 178.455 176.117 -0.118 0.000 1.088 315 I CA 0.662 61.905 61.300 -0.095 0.000 1.357 315 I CB -0.317 37.633 38.000 -0.083 0.000 1.051 315 I HN 0.214 nan 8.210 nan 0.000 0.409 316 L N 0.737 121.878 121.223 -0.136 0.000 2.056 316 L HA -0.163 4.177 4.340 0.000 0.000 0.207 316 L C 2.279 179.001 176.870 -0.248 0.000 1.078 316 L CA 1.806 56.545 54.840 -0.168 0.000 0.749 316 L CB -0.491 41.479 42.059 -0.148 0.000 0.901 316 L HN 0.129 nan 8.230 nan 0.000 0.433 317 L N -0.622 120.422 121.223 -0.299 0.000 2.083 317 L HA -0.212 4.128 4.340 0.000 0.000 0.209 317 L C 2.596 179.336 176.870 -0.217 0.000 1.083 317 L CA 1.384 55.969 54.840 -0.424 0.000 0.752 317 L CB -0.745 41.063 42.059 -0.418 0.000 0.899 317 L HN 0.276 nan 8.230 nan 0.000 0.433 318 K N 0.977 121.293 120.400 -0.140 0.000 2.032 318 K HA -0.154 4.166 4.320 0.000 0.000 0.209 318 K C 2.041 178.588 176.600 -0.089 0.000 1.048 318 K CA 1.793 58.029 56.287 -0.084 0.000 0.927 318 K CB -0.457 32.000 32.500 -0.071 0.000 0.712 318 K HN 0.215 nan 8.250 nan 0.000 0.441 319 A N 0.593 123.342 122.820 -0.119 0.000 1.902 319 A HA -0.101 4.219 4.320 0.000 0.000 0.217 319 A C 2.287 179.792 177.584 -0.132 0.000 1.181 319 A CA 1.694 53.659 52.037 -0.120 0.000 0.623 319 A CB -0.705 18.215 19.000 -0.133 0.000 0.818 319 A HN 0.325 nan 8.150 nan 0.000 0.443 320 L N -0.858 120.258 121.223 -0.178 0.000 2.046 320 L HA -0.213 4.127 4.340 0.000 0.000 0.208 320 L C 2.608 179.462 176.870 -0.027 0.000 1.077 320 L CA 1.714 56.457 54.840 -0.161 0.000 0.747 320 L CB -0.660 41.264 42.059 -0.225 0.000 0.896 320 L HN 0.458 nan 8.230 nan 0.000 0.432 321 E N 0.078 120.292 120.200 0.024 0.000 2.085 321 E HA -0.242 4.108 4.350 0.000 0.000 0.194 321 E C 1.775 178.375 176.600 0.000 0.000 0.994 321 E CA 1.472 57.902 56.400 0.050 0.000 0.801 321 E CB -0.066 29.673 29.700 0.064 0.000 0.743 321 E HN 0.460 nan 8.360 nan 0.000 0.453 322 D N 0.388 120.772 120.400 -0.026 0.000 2.144 322 D HA -0.117 4.523 4.640 0.000 0.000 0.199 322 D C 1.803 178.082 176.300 -0.034 0.000 0.984 322 D CA 0.876 54.857 54.000 -0.031 0.000 0.834 322 D CB -0.046 40.729 40.800 -0.042 0.000 0.955 322 D HN 0.177 nan 8.370 nan 0.000 0.465 323 L N -0.045 121.150 121.223 -0.047 0.000 2.554 323 L HA 0.081 4.421 4.340 0.000 0.000 0.226 323 L C 0.380 177.224 176.870 -0.044 0.000 1.137 323 L CA 0.119 54.928 54.840 -0.051 0.000 0.863 323 L CB -0.182 41.831 42.059 -0.077 0.000 0.985 323 L HN -0.055 nan 8.230 nan 0.000 0.451 324 K N 0.840 121.221 120.400 -0.031 0.000 3.077 324 K HA -0.179 4.141 4.320 0.000 0.000 0.264 324 K C -0.509 176.068 176.600 -0.038 0.000 1.008 324 K CA 0.415 56.688 56.287 -0.024 0.000 0.740 324 K CB -1.821 30.665 32.500 -0.024 0.000 1.273 324 K HN 0.279 nan 8.250 nan 0.000 0.477 325 L N 1.111 122.307 121.223 -0.045 0.000 2.272 325 L HA 0.338 4.678 4.340 0.000 0.000 0.289 325 L C -1.943 174.922 176.870 -0.009 0.000 1.032 325 L CA -2.241 52.557 54.840 -0.071 0.000 0.810 325 L CB 0.908 42.891 42.059 -0.126 0.000 1.205 325 L HN -0.141 nan 8.230 nan 0.000 0.422 326 P HA 0.102 nan 4.420 nan 0.000 0.269 326 P C -1.501 175.863 177.300 0.107 0.000 1.209 326 P CA 0.169 63.253 63.100 -0.026 0.000 0.776 326 P CB 0.371 32.064 31.700 -0.012 0.000 0.876 327 Y N -0.402 119.991 120.300 0.155 0.000 2.615 327 Y HA 0.669 5.219 4.550 0.000 0.000 0.341 327 Y C -1.301 174.790 175.900 0.318 0.000 1.089 327 Y CA -1.590 56.684 58.100 0.290 0.000 1.049 327 Y CB 0.741 39.304 38.460 0.172 0.000 1.296 327 Y HN 0.051 nan 8.280 nan 0.000 0.470 328 L N 2.618 124.160 121.223 0.532 0.000 2.379 328 L HA 0.543 4.883 4.340 0.000 0.000 0.269 328 L C -2.309 174.739 176.870 0.297 0.000 1.084 328 L CA -2.127 52.901 54.840 0.313 0.000 0.802 328 L CB 1.109 43.323 42.059 0.257 0.000 1.175 328 L HN 0.446 nan 8.230 nan 0.000 0.448 329 P HA 0.002 nan 4.420 nan 0.000 0.268 329 P C -0.784 176.525 177.300 0.016 0.000 1.204 329 P CA -0.037 63.130 63.100 0.112 0.000 0.768 329 P CB 0.806 32.530 31.700 0.040 0.000 0.842 330 S N 2.121 117.799 115.700 -0.037 0.000 2.474 330 S HA 0.229 4.699 4.470 0.000 0.000 0.321 330 S C 0.427 174.884 174.600 -0.238 0.000 1.080 330 S CA -0.458 57.620 58.200 -0.204 0.000 1.106 330 S CB 0.064 63.138 63.200 -0.210 0.000 0.984 330 S HN 0.244 nan 8.310 nan 0.000 0.464 331 E N 3.336 123.345 120.200 -0.318 0.000 2.562 331 E HA 0.234 4.584 4.350 0.000 0.000 0.214 331 E C 0.969 177.397 176.600 -0.286 0.000 0.979 331 E CA 0.058 56.303 56.400 -0.257 0.000 1.002 331 E CB 0.982 30.545 29.700 -0.228 0.000 1.048 331 E HN 0.728 nan 8.360 nan 0.000 0.488 332 G N 1.909 110.384 108.800 -0.542 0.000 2.940 332 G HA2 0.130 4.090 3.960 0.000 0.000 0.164 332 G HA3 0.130 4.090 3.960 0.000 0.000 0.164 332 G C 0.286 174.675 174.900 -0.852 0.000 1.326 332 G CA -0.372 44.361 45.100 -0.612 0.000 1.020 332 G HN 0.119 nan 8.290 nan 0.000 0.586 333 N N -0.603 117.556 118.700 -0.902 0.000 2.458 333 N HA 0.297 5.038 4.740 0.000 0.000 0.274 333 N C -0.715 174.659 175.510 -0.226 0.000 1.242 333 N CA -0.633 51.988 53.050 -0.715 0.000 0.904 333 N CB -0.201 37.754 38.487 -0.885 0.000 1.206 333 N HN 0.412 nan 8.380 nan 0.000 0.510 334 F N -3.167 116.584 119.950 -0.332 0.000 2.713 334 F HA 0.750 5.277 4.527 0.000 0.000 0.311 334 F C -1.572 174.149 175.800 -0.130 0.000 1.141 334 F CA -1.404 56.477 58.000 -0.200 0.000 0.939 334 F CB 0.874 39.752 39.000 -0.204 0.000 1.325 334 F HN -0.225 nan 8.300 nan 0.000 0.453 335 V N 1.829 121.838 119.914 0.158 0.000 2.709 335 V HA 0.456 4.576 4.120 0.000 0.000 0.308 335 V C -1.497 174.818 176.094 0.368 0.000 1.062 335 V CA -0.618 61.772 62.300 0.150 0.000 0.901 335 V CB 2.007 33.861 31.823 0.051 0.000 1.003 335 V HN 0.722 nan 8.190 nan 0.000 0.425 336 F N 5.500 125.568 119.950 0.197 0.000 2.385 336 F HA 0.711 5.238 4.527 0.000 0.000 0.360 336 F C 0.095 176.178 175.800 0.471 0.000 1.122 336 F CA -0.341 57.798 58.000 0.232 0.000 1.090 336 F CB 0.598 39.647 39.000 0.081 0.000 1.150 336 F HN 0.786 nan 8.300 nan 0.000 0.472 337 H N 2.242 121.394 119.070 0.136 0.000 2.894 337 H HA 0.478 5.034 4.556 0.000 0.000 0.368 337 H C -1.158 173.863 175.328 -0.511 0.000 1.181 337 H CA -1.103 54.950 56.048 0.009 0.000 1.146 337 H CB 1.026 30.793 29.762 0.008 0.000 1.839 337 H HN 0.593 nan 8.280 nan 0.000 0.557 338 Q N 1.050 120.342 119.800 -0.846 0.000 2.312 338 Q HA 0.448 4.788 4.340 0.000 0.000 0.236 338 Q C -1.130 174.545 176.000 -0.542 0.000 0.965 338 Q CA -0.786 54.236 55.803 -1.302 0.000 0.894 338 Q CB 0.879 28.817 28.738 -1.333 0.000 1.225 338 Q HN 0.657 nan 8.270 nan 0.000 0.478 339 L N 2.067 122.979 121.223 -0.518 0.000 2.370 339 L HA 0.354 4.694 4.340 0.000 0.000 0.266 339 L C 0.611 177.349 176.870 -0.221 0.000 1.002 339 L CA -0.651 54.001 54.840 -0.313 0.000 0.818 339 L CB 1.945 43.827 42.059 -0.295 0.000 1.325 339 L HN 0.656 nan 8.230 nan 0.000 0.418 340 V N -0.531 119.293 119.914 -0.150 0.000 3.565 340 V HA 0.139 4.259 4.120 0.000 0.000 0.260 340 V C 0.564 176.633 176.094 -0.042 0.000 1.231 340 V CA 0.058 62.308 62.300 -0.084 0.000 1.100 340 V CB 0.510 32.296 31.823 -0.062 0.000 0.807 340 V HN 0.460 nan 8.190 nan 0.000 0.454 341 V N -2.541 117.349 119.914 -0.039 0.000 2.973 341 V HA 0.685 4.805 4.120 0.000 0.000 0.314 341 V C -2.556 173.545 176.094 0.011 0.000 1.066 341 V CA -2.601 59.708 62.300 0.015 0.000 1.021 341 V CB 0.478 32.346 31.823 0.074 0.000 1.076 341 V HN 0.181 nan 8.190 nan 0.000 0.462 342 P HA 0.095 nan 4.420 nan 0.000 0.264 342 P C 0.581 177.910 177.300 0.048 0.000 1.193 342 P CA -0.098 63.020 63.100 0.029 0.000 0.763 342 P CB 0.597 32.310 31.700 0.022 0.000 0.810 343 L N 4.625 125.872 121.223 0.041 0.000 2.043 343 L HA -0.225 4.115 4.340 0.000 0.000 0.212 343 L C 2.058 178.967 176.870 0.065 0.000 1.075 343 L CA 2.148 57.031 54.840 0.071 0.000 0.752 343 L CB -0.923 41.164 42.059 0.048 0.000 0.891 343 L HN 0.203 nan 8.230 nan 0.000 0.432 344 K N -0.248 120.158 120.400 0.010 0.000 2.097 344 K HA -0.159 4.161 4.320 0.000 0.000 0.206 344 K C 1.704 178.244 176.600 -0.100 0.000 1.049 344 K CA 1.780 58.042 56.287 -0.042 0.000 0.933 344 K CB -0.401 32.070 32.500 -0.048 0.000 0.717 344 K HN 0.436 nan 8.250 nan 0.000 0.442 345 D N -0.760 119.585 120.400 -0.092 0.000 2.097 345 D HA -0.177 4.463 4.640 0.000 0.000 0.195 345 D C 1.684 177.857 176.300 -0.212 0.000 0.989 345 D CA 1.098 54.957 54.000 -0.235 0.000 0.827 345 D CB -0.451 40.292 40.800 -0.093 0.000 0.966 345 D HN 0.246 nan 8.370 nan 0.000 0.456 346 Y N 1.593 121.846 120.300 -0.079 0.000 2.181 346 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 346 Y C 2.239 178.153 175.900 0.023 0.000 1.146 346 Y CA 1.569 59.703 58.100 0.056 0.000 1.164 346 Y CB -0.315 38.196 38.460 0.085 0.000 0.982 346 Y HN -0.000 nan 8.280 nan 0.000 0.515 347 Q N -1.176 118.565 119.800 -0.099 0.000 2.084 347 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 347 Q C 2.106 177.986 176.000 -0.201 0.000 0.978 347 Q CA 2.202 57.901 55.803 -0.173 0.000 0.844 347 Q CB -0.249 28.431 28.738 -0.096 0.000 0.898 347 Q HN 0.399 nan 8.270 nan 0.000 0.426 348 T N -0.256 114.145 114.554 -0.254 0.000 2.812 348 T HA -0.076 4.274 4.350 0.000 0.000 0.264 348 T C 0.440 174.950 174.700 -0.317 0.000 1.042 348 T CA 0.735 62.655 62.100 -0.300 0.000 1.140 348 T CB -0.234 68.399 68.868 -0.392 0.000 0.870 348 T HN 0.360 nan 8.240 nan 0.000 0.445 352 D N 1.299 121.728 120.400 0.048 0.000 2.219 352 D HA 0.121 4.761 4.640 0.000 0.000 0.205 352 D C 1.722 178.122 176.300 0.166 0.000 0.970 352 D CA 1.474 55.526 54.000 0.088 0.000 0.851 352 D CB -0.148 40.699 40.800 0.078 0.000 0.943 352 D HN 0.562 nan 8.370 nan 0.000 0.488 353 A N -0.312 122.653 122.820 0.242 0.000 2.251 353 A HA 0.439 4.759 4.320 0.000 0.000 0.209 353 A C 1.557 179.312 177.584 0.285 0.000 1.187 353 A CA 0.797 53.033 52.037 0.330 0.000 0.823 353 A CB -0.193 19.082 19.000 0.460 0.000 0.846 353 A HN 0.204 nan 8.150 nan 0.000 0.486 354 G N -1.347 107.546 108.800 0.156 0.000 2.171 354 G HA2 -0.119 3.841 3.960 0.000 0.000 0.238 354 G HA3 -0.119 3.841 3.960 0.000 0.000 0.238 354 G C -0.172 174.764 174.900 0.060 0.000 1.039 354 G CA 0.100 45.245 45.100 0.074 0.000 0.759 354 G HN 0.959 nan 8.290 nan 0.000 0.501 355 V N 1.007 120.967 119.914 0.076 0.000 2.483 355 V HA 0.576 4.696 4.120 0.000 0.000 0.297 355 V C 0.389 176.469 176.094 -0.024 0.000 1.027 355 V CA -0.835 61.491 62.300 0.044 0.000 0.855 355 V CB 1.851 33.725 31.823 0.084 0.000 0.995 355 V HN 0.313 nan 8.190 nan 0.000 0.424 356 L N 6.589 127.783 121.223 -0.049 0.000 2.262 356 L HA 0.616 4.956 4.340 0.000 0.000 0.288 356 L C 0.082 176.877 176.870 -0.125 0.000 1.035 356 L CA -0.262 54.518 54.840 -0.101 0.000 0.820 356 L CB 1.031 43.016 42.059 -0.123 0.000 1.204 356 L HN 0.671 nan 8.230 nan 0.000 0.424 357 I N -0.470 120.027 120.570 -0.122 0.000 3.204 357 I HA 0.768 4.938 4.170 0.000 0.000 0.313 357 I C 0.851 176.911 176.117 -0.095 0.000 1.082 357 I CA -0.830 60.420 61.300 -0.083 0.000 1.033 357 I CB 1.111 39.084 38.000 -0.045 0.000 1.304 357 I HN 0.471 nan 8.210 nan 0.000 0.536 358 G N 1.241 110.043 108.800 0.003 0.000 2.559 358 G HA2 0.225 4.185 3.960 0.000 0.000 0.235 358 G HA3 0.225 4.185 3.960 0.000 0.000 0.235 358 G C 0.141 175.044 174.900 0.005 0.000 1.266 358 G CA -0.633 44.510 45.100 0.072 0.000 0.847 358 G HN 0.967 nan 8.290 nan 0.000 0.583 359 R N 0.509 120.944 120.500 -0.108 0.000 2.822 359 R HA 0.502 4.842 4.340 0.000 0.000 0.277 359 R C 0.435 176.489 176.300 -0.410 0.000 1.102 359 R CA -0.058 55.890 56.100 -0.254 0.000 1.207 359 R CB 0.201 30.322 30.300 -0.299 0.000 1.139 359 R HN 0.515 nan 8.270 nan 0.000 0.557 360 A N 0.902 123.527 122.820 -0.324 0.000 2.462 360 A HA 0.300 4.621 4.320 0.000 0.000 0.243 360 A C -0.824 176.478 177.584 -0.471 0.000 1.076 360 A CA -0.289 51.613 52.037 -0.224 0.000 0.773 360 A CB -0.274 18.669 19.000 -0.095 0.000 1.010 360 A HN 0.601 nan 8.150 nan 0.000 0.493 361 F N 3.624 123.636 119.950 0.104 0.000 2.449 361 F HA 0.281 4.808 4.527 0.000 0.000 0.329 361 F C -1.947 173.900 175.800 0.079 0.000 1.245 361 F CA -2.183 55.869 58.000 0.087 0.000 1.193 361 F CB 0.983 40.050 39.000 0.111 0.000 1.425 361 F HN 0.365 nan 8.300 nan 0.000 0.544 362 P HA 0.018 nan 4.420 nan 0.000 0.267 362 P C -2.006 175.384 177.300 0.150 0.000 1.200 362 P CA -0.900 62.285 63.100 0.142 0.000 0.772 362 P CB 0.695 32.447 31.700 0.088 0.000 0.855 363 P HA 0.093 nan 4.420 nan 0.000 0.257 363 P C 0.278 177.755 177.300 0.295 0.000 1.281 363 P CA 0.202 63.431 63.100 0.214 0.000 0.826 363 P CB 0.071 31.909 31.700 0.231 0.000 1.237 364 A N 0.994 123.942 122.820 0.213 0.000 3.056 364 A HA 0.138 4.458 4.320 0.000 0.000 0.274 364 A C 0.941 178.709 177.584 0.307 0.000 1.661 364 A CA -0.237 51.906 52.037 0.177 0.000 1.363 364 A CB -0.634 18.158 19.000 -0.346 0.000 1.139 364 A HN -0.070 nan 8.150 nan 0.000 0.598 365 D N 0.979 121.563 120.400 0.307 0.000 2.269 365 D HA -0.115 4.525 4.640 0.000 0.000 0.208 365 D C 0.737 177.153 176.300 0.195 0.000 0.963 365 D CA 1.072 55.201 54.000 0.216 0.000 0.864 365 D CB 0.105 41.005 40.800 0.166 0.000 0.936 365 D HN 0.722 nan 8.370 nan 0.000 0.505 366 N N -0.502 118.364 118.700 0.277 0.000 2.321 366 N HA 0.004 4.744 4.740 0.000 0.000 0.242 366 N C -0.801 174.638 175.510 -0.118 0.000 1.141 366 N CA -0.322 52.786 53.050 0.097 0.000 0.864 366 N CB -0.403 38.131 38.487 0.078 0.000 1.100 366 N HN 0.057 nan 8.380 nan 0.000 0.510 367 W N 0.675 121.854 121.300 -0.201 0.000 2.864 367 W HA 0.586 5.246 4.660 0.000 0.000 0.343 367 W C -0.375 175.830 176.519 -0.523 0.000 1.109 367 W CA -0.813 56.207 57.345 -0.541 0.000 1.192 367 W CB 1.309 30.168 29.460 -1.002 0.000 1.426 367 W HN 0.128 nan 8.180 nan 0.000 0.529 368 C N 0.977 119.985 119.300 -0.486 0.000 2.712 368 C HA 0.824 5.284 4.460 0.000 0.000 0.308 368 C C -0.451 174.448 174.990 -0.153 0.000 1.201 368 C CA -1.324 57.559 59.018 -0.226 0.000 1.554 368 C CB 1.791 29.437 27.740 -0.158 0.000 2.117 368 C HN 0.805 nan 8.230 nan 0.000 0.480 369 R N 2.654 123.301 120.500 0.245 0.000 2.229 369 R HA 0.628 4.968 4.340 0.000 0.000 0.332 369 R C -1.065 175.364 176.300 0.215 0.000 0.989 369 R CA -0.514 55.791 56.100 0.342 0.000 0.842 369 R CB 0.553 31.018 30.300 0.276 0.000 1.119 369 R HN 0.801 nan 8.270 nan 0.000 0.456 370 I N 3.686 124.381 120.570 0.208 0.000 2.354 370 I HA 0.184 4.354 4.170 0.000 0.000 0.286 370 I C 0.223 176.431 176.117 0.151 0.000 1.007 370 I CA -0.448 60.951 61.300 0.164 0.000 1.167 370 I CB 1.320 39.441 38.000 0.200 0.000 1.320 370 I HN 0.569 nan 8.210 nan 0.000 0.458 371 S N 6.613 122.375 115.700 0.104 0.000 2.579 371 S HA 0.421 4.891 4.470 0.000 0.000 0.275 371 S C 0.246 174.878 174.600 0.053 0.000 1.345 371 S CA -0.547 57.713 58.200 0.100 0.000 1.031 371 S CB 0.889 64.133 63.200 0.074 0.000 0.892 371 S HN 0.368 nan 8.310 nan 0.000 0.529 372 L N 2.645 123.876 121.223 0.013 0.000 2.260 372 L HA 0.405 4.745 4.340 0.000 0.000 0.289 372 L C 1.155 178.014 176.870 -0.017 0.000 1.057 372 L CA -0.553 54.267 54.840 -0.034 0.000 0.811 372 L CB 0.204 42.197 42.059 -0.109 0.000 1.184 372 L HN 0.808 nan 8.230 nan 0.000 0.429 373 G N 1.779 110.580 108.800 0.001 0.000 2.508 373 G HA2 0.341 4.301 3.960 0.000 0.000 0.278 373 G HA3 0.341 4.301 3.960 0.000 0.000 0.278 373 G C 0.207 175.106 174.900 -0.002 0.000 1.389 373 G CA -0.239 44.872 45.100 0.018 0.000 1.050 373 G HN 0.559 nan 8.290 nan 0.000 0.522 374 T N -1.709 112.856 114.554 0.018 0.000 2.802 374 T HA 0.222 4.572 4.350 0.000 0.000 0.305 374 T C -1.537 173.141 174.700 -0.036 0.000 1.053 374 T CA -0.732 61.370 62.100 0.003 0.000 1.058 374 T CB 1.343 70.240 68.868 0.047 0.000 0.988 374 T HN 0.129 nan 8.240 nan 0.000 0.539 375 P HA -0.109 nan 4.420 nan 0.000 0.215 375 P C 1.621 178.850 177.300 -0.118 0.000 1.153 375 P CA 1.139 64.199 63.100 -0.067 0.000 0.853 375 P CB -0.002 31.673 31.700 -0.043 0.000 0.788 376 Q N -0.315 119.388 119.800 -0.161 0.000 2.084 376 Q HA -0.099 4.242 4.340 0.000 0.000 0.202 376 Q C 0.996 176.620 176.000 -0.628 0.000 0.978 376 Q CA 1.118 56.692 55.803 -0.382 0.000 0.844 376 Q CB -0.749 27.788 28.738 -0.335 0.000 0.898 376 Q HN 0.446 nan 8.270 nan 0.000 0.426 380 W N 0.851 122.031 121.300 -0.200 0.000 2.381 380 W HA -0.008 4.652 4.660 0.000 0.000 0.301 380 W C 1.519 178.010 176.519 -0.047 0.000 1.205 380 W CA 2.316 59.606 57.345 -0.093 0.000 1.285 380 W CB 0.050 29.489 29.460 -0.035 0.000 1.133 380 W HN 0.086 nan 8.180 nan 0.000 0.521 381 V N 0.920 120.972 119.914 0.229 0.000 2.307 381 V HA -0.302 3.818 4.120 0.000 0.000 0.245 381 V C 2.477 178.510 176.094 -0.102 0.000 1.045 381 V CA 2.129 64.482 62.300 0.089 0.000 1.024 381 V CB -1.699 30.190 31.823 0.111 0.000 0.651 381 V HN 0.283 nan 8.190 nan 0.000 0.449 382 A N 0.034 122.801 122.820 -0.088 0.000 1.892 382 A HA -0.296 4.024 4.320 0.000 0.000 0.218 382 A C 1.996 179.486 177.584 -0.158 0.000 1.188 382 A CA 2.266 54.233 52.037 -0.118 0.000 0.631 382 A CB -0.704 18.235 19.000 -0.102 0.000 0.822 382 A HN 0.564 nan 8.150 nan 0.000 0.447 383 D N -0.458 119.823 120.400 -0.198 0.000 2.178 383 D HA -0.021 4.619 4.640 0.000 0.000 0.202 383 D C 1.052 177.178 176.300 -0.289 0.000 0.974 383 D CA 1.059 54.922 54.000 -0.229 0.000 0.841 383 D CB -0.625 40.029 40.800 -0.244 0.000 0.953 383 D HN 0.375 nan 8.370 nan 0.000 0.478 387 E N 0.850 121.057 120.200 0.012 0.000 2.107 387 E HA -0.034 4.316 4.350 0.000 0.000 0.191 387 E C 1.432 178.124 176.600 0.153 0.000 0.982 387 E CA 1.146 57.573 56.400 0.045 0.000 0.809 387 E CB -0.007 29.706 29.700 0.022 0.000 0.756 387 E HN 0.101 nan 8.360 nan 0.000 0.459 388 F N 1.529 121.478 119.950 -0.002 0.000 2.126 388 F HA -0.188 4.339 4.527 0.000 0.000 0.299 388 F C 2.569 178.387 175.800 0.030 0.000 1.096 388 F CA 1.153 59.206 58.000 0.089 0.000 1.255 388 F CB -0.681 38.484 39.000 0.275 0.000 0.997 388 F HN 0.012 nan 8.300 nan 0.000 0.479 389 R N 1.238 121.863 120.500 0.208 0.000 2.091 389 R HA -0.159 4.181 4.340 0.000 0.000 0.238 389 R C 1.882 178.190 176.300 0.013 0.000 1.136 389 R CA 1.684 57.838 56.100 0.091 0.000 0.959 389 R CB -0.634 29.693 30.300 0.044 0.000 0.856 389 R HN 0.206 nan 8.270 nan 0.000 0.437 390 K N 0.489 120.878 120.400 -0.017 0.000 2.147 390 K HA -0.142 4.179 4.320 0.000 0.000 0.205 390 K C 1.236 177.764 176.600 -0.120 0.000 1.049 390 K CA 1.789 58.038 56.287 -0.064 0.000 0.936 390 K CB -0.076 32.381 32.500 -0.071 0.000 0.722 390 K HN 0.396 nan 8.250 nan 0.000 0.446 391 K N -0.315 119.970 120.400 -0.192 0.000 2.440 391 K HA 0.233 4.553 4.320 0.000 0.000 0.206 391 K C -0.119 176.310 176.600 -0.286 0.000 1.025 391 K CA 0.034 56.119 56.287 -0.336 0.000 1.135 391 K CB 0.681 32.801 32.500 -0.632 0.000 0.856 391 K HN -0.198 nan 8.250 nan 0.000 0.502 392 S N 0.066 115.708 115.700 -0.097 0.000 3.380 392 S HA -0.112 4.358 4.470 0.000 0.000 0.300 392 S C 0.025 174.729 174.600 0.173 0.000 1.255 392 S CA 0.949 59.161 58.200 0.021 0.000 0.963 392 S CB -1.316 61.891 63.200 0.011 0.000 1.106 392 S HN 0.618 nan 8.310 nan 0.000 0.629 393 W N 0.739 121.996 121.300 -0.072 0.000 3.139 393 W HA 0.590 5.250 4.660 0.000 0.000 0.260 393 W C 0.977 177.628 176.519 0.219 0.000 1.312 393 W CA -0.396 56.903 57.345 -0.076 0.000 1.606 393 W CB -0.022 29.099 29.460 -0.566 0.000 1.118 393 W HN 0.444 nan 8.180 nan 0.000 0.675 394 I N 0.000 120.798 120.570 0.380 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.413 61.300 0.188 0.000 1.566 394 I CB 0.000 38.117 38.000 0.194 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494