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 2ipp_1_B DATA FIRST_RESID 50 DATA SEQUENCE VSVEVSAEDL LTccGSMcGD GCNGGYPAEA WNFWTRKGLV SGGLYESHVG DATA SEQUENCE cRPYSIPPcE HHVNGSRPPc TGEGDTPKcS KIcEPGYSPT YKQDKHYGYN DATA SEQUENCE SYSVSNSEKD IMAEIYKNGP VEGAFSVYSD FLLYKSGVYQ HVTGEMMGGH DATA SEQUENCE AIRILGWGVE NGTPYWLVAN SWNTDWGDNG FFKILRGQDH CGIESEVVAG DATA SEQUENCE IPRTD 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 50 V HA 0.000 nan 4.120 nan 0.000 0.244 50 V C 0.000 176.095 176.094 0.002 0.000 1.182 50 V CA 0.000 62.311 62.300 0.018 0.000 1.235 50 V CB 0.000 31.842 31.823 0.031 0.000 1.184 51 S N 4.228 119.927 115.700 -0.003 0.000 2.449 51 S HA 0.871 5.341 4.470 -0.000 0.000 0.310 51 S C -0.899 173.680 174.600 -0.035 0.000 1.096 51 S CA -0.685 57.502 58.200 -0.021 0.000 1.095 51 S CB 1.995 65.189 63.200 -0.011 0.000 1.007 51 S HN 0.988 nan 8.310 nan 0.000 0.474 52 V N 2.758 122.620 119.914 -0.086 0.000 2.680 52 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 52 V C -0.647 175.380 176.094 -0.112 0.000 1.052 52 V CA -0.733 61.495 62.300 -0.120 0.000 0.908 52 V CB 1.842 33.479 31.823 -0.310 0.000 1.001 52 V HN 1.067 nan 8.190 nan 0.000 0.431 53 E N 4.364 124.520 120.200 -0.073 0.000 2.001 53 E HA 0.334 4.684 4.350 -0.000 0.000 0.279 53 E C -0.772 175.774 176.600 -0.089 0.000 1.045 53 E CA -0.342 56.014 56.400 -0.074 0.000 0.833 53 E CB 1.459 31.132 29.700 -0.045 0.000 1.077 53 E HN 0.602 nan 8.360 nan 0.000 0.397 54 V N 3.133 122.972 119.914 -0.126 0.000 2.572 54 V HA -0.039 4.080 4.120 -0.000 0.000 0.291 54 V C 0.643 176.668 176.094 -0.114 0.000 1.039 54 V CA -0.066 62.162 62.300 -0.120 0.000 1.055 54 V CB 1.377 33.092 31.823 -0.180 0.000 0.969 54 V HN 0.550 nan 8.190 nan 0.000 0.482 55 S N 4.179 119.836 115.700 -0.071 0.000 2.488 55 S HA 0.329 4.799 4.470 -0.000 0.000 0.278 55 S C 1.211 175.771 174.600 -0.066 0.000 1.259 55 S CA -0.078 58.091 58.200 -0.051 0.000 1.061 55 S CB 0.981 64.174 63.200 -0.012 0.000 0.910 55 S HN 0.950 nan 8.310 nan 0.000 0.491 56 A N 4.597 127.363 122.820 -0.091 0.000 1.897 56 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 56 A C 1.947 179.535 177.584 0.007 0.000 1.181 56 A CA 1.498 53.461 52.037 -0.125 0.000 0.620 56 A CB -0.887 17.936 19.000 -0.295 0.000 0.821 56 A HN 0.878 nan 8.150 nan 0.000 0.443 57 E N 0.497 120.778 120.200 0.135 0.000 2.049 57 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 57 E C 1.650 178.294 176.600 0.072 0.000 1.007 57 E CA 1.841 58.346 56.400 0.175 0.000 0.809 57 E CB -0.325 29.466 29.700 0.152 0.000 0.749 57 E HN 0.516 nan 8.360 nan 0.000 0.450 58 D N -0.956 119.486 120.400 0.069 0.000 2.123 58 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 58 D C 1.837 178.147 176.300 0.017 0.000 0.992 58 D CA 0.983 55.041 54.000 0.097 0.000 0.833 58 D CB -0.194 40.687 40.800 0.135 0.000 0.954 58 D HN 0.256 nan 8.370 nan 0.000 0.455 59 L N -0.044 121.156 121.223 -0.040 0.000 2.044 59 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 59 L C 2.164 178.910 176.870 -0.208 0.000 1.075 59 L CA 1.239 55.979 54.840 -0.166 0.000 0.747 59 L CB -0.975 40.995 42.059 -0.149 0.000 0.903 59 L HN 0.154 nan 8.230 nan 0.000 0.435 60 L N -0.685 120.477 121.223 -0.101 0.000 2.079 60 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 60 L C 2.359 179.177 176.870 -0.087 0.000 1.081 60 L CA 2.575 57.371 54.840 -0.073 0.000 0.752 60 L CB -0.875 41.203 42.059 0.032 0.000 0.896 60 L HN 0.631 nan 8.230 nan 0.000 0.433 61 T N -5.712 108.798 114.554 -0.072 0.000 3.039 61 T HA -0.036 4.313 4.350 -0.000 0.000 0.250 61 T C 1.706 176.357 174.700 -0.081 0.000 1.052 61 T CA 0.764 62.826 62.100 -0.063 0.000 1.125 61 T CB -1.009 67.842 68.868 -0.029 0.000 0.908 61 T HN 0.365 nan 8.240 nan 0.000 0.473 62 c N 1.259 119.794 118.600 -0.107 0.000 2.673 62 c HA 0.496 5.066 4.570 -0.000 0.000 0.264 62 c C 1.493 175.444 174.090 -0.232 0.000 1.304 62 c CA -1.435 54.853 56.329 -0.068 0.000 1.727 62 c CB -1.304 41.278 42.510 0.119 0.000 1.932 62 c HN 0.692 nan 8.230 nan 0.000 0.563 63 c N 2.203 120.486 118.600 -0.529 0.000 2.585 63 c HA 0.533 5.103 4.570 -0.000 0.000 0.406 63 c C 1.589 175.559 174.090 -0.200 0.000 1.312 63 c CA 0.306 56.258 56.329 -0.627 0.000 1.924 63 c CB -0.770 41.314 42.510 -0.709 0.000 2.578 63 c HN 0.711 nan 8.230 nan 0.000 0.580 64 G N 2.976 111.740 108.800 -0.059 0.000 2.935 64 G HA2 0.160 4.120 3.960 -0.000 0.000 0.157 64 G HA3 0.160 4.120 3.960 -0.000 0.000 0.157 64 G C 1.284 176.182 174.900 -0.004 0.000 1.712 64 G CA 0.572 45.666 45.100 -0.010 0.000 1.071 64 G HN 1.025 nan 8.290 nan 0.000 0.539 65 S N -0.250 115.467 115.700 0.028 0.000 2.522 65 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 65 S C 2.329 176.982 174.600 0.089 0.000 0.986 65 S CA 1.541 59.769 58.200 0.047 0.000 0.929 65 S CB -0.490 62.738 63.200 0.047 0.000 0.769 65 S HN 0.614 nan 8.310 nan 0.000 0.529 66 M N 0.021 119.674 119.600 0.089 0.000 2.279 66 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 66 M C 1.837 178.243 176.300 0.178 0.000 1.062 66 M CA 1.355 56.727 55.300 0.121 0.000 1.099 66 M CB -0.997 31.678 32.600 0.125 0.000 1.394 66 M HN 0.304 nan 8.290 nan 0.000 0.426 67 c N 0.912 119.589 118.600 0.129 0.000 2.634 67 c HA 0.511 5.081 4.570 -0.000 0.000 0.268 67 c C 1.826 175.970 174.090 0.090 0.000 1.322 67 c CA 0.560 56.962 56.329 0.121 0.000 1.737 67 c CB -0.793 41.699 42.510 -0.030 0.000 1.976 67 c HN 0.981 nan 8.230 nan 0.000 0.547 68 G N 0.348 109.196 108.800 0.080 0.000 2.039 68 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.207 68 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.207 68 G C -0.847 174.012 174.900 -0.068 0.000 1.133 68 G CA 0.383 45.435 45.100 -0.080 0.000 1.296 68 G HN 0.213 nan 8.290 nan 0.000 0.459 69 D N 0.407 120.734 120.400 -0.122 0.000 3.256 69 D HA 0.554 5.194 4.640 -0.000 0.000 0.332 69 D C 1.141 177.392 176.300 -0.081 0.000 1.327 69 D CA 1.758 55.710 54.000 -0.081 0.000 0.735 69 D CB -0.007 40.750 40.800 -0.072 0.000 1.280 69 D HN 1.586 nan 8.370 nan 0.000 0.572 70 G N 0.418 109.168 108.800 -0.082 0.000 2.702 70 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.342 70 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.342 70 G C 1.629 176.493 174.900 -0.059 0.000 1.258 70 G CA 0.625 45.684 45.100 -0.069 0.000 0.990 70 G HN 0.521 nan 8.290 nan 0.000 0.548 71 C N 0.951 120.225 119.300 -0.043 0.000 2.449 71 C HA 0.124 4.584 4.460 -0.000 0.000 0.283 71 C C 2.090 177.055 174.990 -0.041 0.000 1.453 71 C CA 1.141 60.140 59.018 -0.030 0.000 1.779 71 C CB -1.618 26.105 27.740 -0.028 0.000 1.779 71 C HN 0.703 nan 8.230 nan 0.000 0.546 72 N N 0.255 118.920 118.700 -0.058 0.000 2.327 72 N HA 0.360 5.100 4.740 -0.000 0.000 0.231 72 N C 0.472 175.926 175.510 -0.093 0.000 1.130 72 N CA 0.893 53.905 53.050 -0.064 0.000 0.845 72 N CB -0.138 38.315 38.487 -0.057 0.000 1.073 72 N HN 0.483 nan 8.380 nan 0.000 0.496 73 G N -1.839 106.901 108.800 -0.101 0.000 2.781 73 G HA2 0.280 4.240 3.960 -0.000 0.000 0.683 73 G HA3 0.280 4.240 3.960 -0.000 0.000 0.683 73 G C -0.098 174.657 174.900 -0.242 0.000 1.390 73 G CA -0.622 44.390 45.100 -0.148 0.000 0.850 73 G HN 0.691 nan 8.290 nan 0.000 0.557 74 G N -1.595 107.012 108.800 -0.321 0.000 2.561 74 G HA2 0.694 4.653 3.960 -0.000 0.000 0.310 74 G HA3 0.694 4.653 3.960 -0.000 0.000 0.310 74 G C -1.560 173.030 174.900 -0.517 0.000 1.292 74 G CA -0.521 44.278 45.100 -0.501 0.000 0.811 74 G HN 1.128 nan 8.290 nan 0.000 0.482 75 Y N 0.923 121.218 120.300 -0.007 0.000 2.478 75 Y HA 0.357 4.907 4.550 -0.000 0.000 0.329 75 Y C -1.529 174.394 175.900 0.039 0.000 0.967 75 Y CA -1.767 56.340 58.100 0.011 0.000 1.255 75 Y CB 2.303 40.775 38.460 0.019 0.000 1.103 75 Y HN 0.276 nan 8.280 nan 0.000 0.497 76 P HA -0.315 nan 4.420 nan 0.000 0.216 76 P C 1.459 178.942 177.300 0.304 0.000 1.157 76 P CA 2.390 65.603 63.100 0.188 0.000 0.880 76 P CB 0.320 32.100 31.700 0.133 0.000 0.791 77 A N -0.373 122.579 122.820 0.220 0.000 1.972 77 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 77 A C 2.134 179.860 177.584 0.236 0.000 1.169 77 A CA 1.531 53.678 52.037 0.183 0.000 0.635 77 A CB -0.890 18.156 19.000 0.078 0.000 0.810 77 A HN 0.101 nan 8.150 nan 0.000 0.446 78 E N -0.310 120.026 120.200 0.226 0.000 2.216 78 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 78 E C 2.237 178.988 176.600 0.252 0.000 0.988 78 E CA 0.937 57.467 56.400 0.217 0.000 0.834 78 E CB -0.437 29.384 29.700 0.201 0.000 0.772 78 E HN 0.573 nan 8.360 nan 0.000 0.479 79 A N 0.064 123.020 122.820 0.226 0.000 1.969 79 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 79 A C 1.867 179.564 177.584 0.187 0.000 1.169 79 A CA 0.920 53.040 52.037 0.138 0.000 0.635 79 A CB -0.813 18.194 19.000 0.011 0.000 0.810 79 A HN 0.244 nan 8.150 nan 0.000 0.445 80 W N 0.134 121.517 121.300 0.138 0.000 2.443 80 W HA -0.045 4.615 4.660 -0.000 0.000 0.296 80 W C 2.338 179.039 176.519 0.303 0.000 1.202 80 W CA 0.963 58.422 57.345 0.189 0.000 1.312 80 W CB -0.325 29.181 29.460 0.075 0.000 1.120 80 W HN 0.442 nan 8.180 nan 0.000 0.536 81 N N 0.324 119.279 118.700 0.424 0.000 2.120 81 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 81 N C 1.822 177.495 175.510 0.272 0.000 1.024 81 N CA 1.596 54.819 53.050 0.289 0.000 0.852 81 N CB -0.605 38.012 38.487 0.216 0.000 1.003 81 N HN 0.161 nan 8.380 nan 0.000 0.424 82 F N 0.574 120.627 119.950 0.173 0.000 2.126 82 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 82 F C 2.240 178.137 175.800 0.161 0.000 1.096 82 F CA 1.790 59.870 58.000 0.133 0.000 1.255 82 F CB -0.701 38.357 39.000 0.097 0.000 0.997 82 F HN 0.183 nan 8.300 nan 0.000 0.479 83 W N 1.332 122.659 121.300 0.045 0.000 2.425 83 W HA -0.116 4.543 4.660 -0.000 0.000 0.277 83 W C 2.129 178.609 176.519 -0.066 0.000 1.231 83 W CA 2.149 59.444 57.345 -0.082 0.000 1.248 83 W CB -0.794 28.630 29.460 -0.059 0.000 1.117 83 W HN -0.089 nan 8.180 nan 0.000 0.568 84 T N 0.232 114.773 114.554 -0.022 0.000 2.857 84 T HA -0.131 4.218 4.350 -0.000 0.000 0.266 84 T C 1.716 176.368 174.700 -0.080 0.000 1.048 84 T CA 1.684 63.697 62.100 -0.146 0.000 1.139 84 T CB -0.126 68.730 68.868 -0.021 0.000 0.874 84 T HN -0.005 nan 8.240 nan 0.000 0.455 85 R N 1.145 121.592 120.500 -0.088 0.000 2.064 85 R HA 0.156 4.496 4.340 -0.000 0.000 0.221 85 R C 1.780 178.012 176.300 -0.114 0.000 1.136 85 R CA 1.175 57.222 56.100 -0.088 0.000 0.980 85 R CB 0.092 30.346 30.300 -0.076 0.000 0.876 85 R HN 0.054 nan 8.270 nan 0.000 0.437 86 K N -0.255 119.887 120.400 -0.430 0.000 2.353 86 K HA 0.322 4.642 4.320 -0.000 0.000 0.195 86 K C 0.440 176.656 176.600 -0.639 0.000 1.031 86 K CA 0.635 56.614 56.287 -0.513 0.000 1.079 86 K CB 0.560 32.530 32.500 -0.883 0.000 0.857 86 K HN 0.380 nan 8.250 nan 0.000 0.535 87 G N 1.843 110.209 108.800 -0.723 0.000 2.877 87 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.279 87 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.279 87 G C -0.804 173.879 174.900 -0.361 0.000 1.431 87 G CA -0.646 43.902 45.100 -0.919 0.000 0.883 87 G HN 0.153 nan 8.290 nan 0.000 0.547 88 L N -0.369 120.767 121.223 -0.144 0.000 2.482 88 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 88 L C 0.917 177.779 176.870 -0.013 0.000 0.957 88 L CA -1.236 53.617 54.840 0.021 0.000 0.836 88 L CB 2.010 44.166 42.059 0.162 0.000 1.324 88 L HN 1.035 nan 8.230 nan 0.000 0.406 89 V N -0.206 119.654 119.914 -0.090 0.000 3.385 89 V HA 0.560 4.679 4.120 -0.000 0.000 0.301 89 V C 0.644 176.767 176.094 0.049 0.000 1.082 89 V CA -0.341 61.909 62.300 -0.084 0.000 1.085 89 V CB 1.454 33.131 31.823 -0.244 0.000 1.152 89 V HN 0.916 nan 8.190 nan 0.000 0.465 90 S N 0.253 115.981 115.700 0.046 0.000 2.632 90 S HA 0.796 5.266 4.470 -0.000 0.000 0.267 90 S C 0.192 174.734 174.600 -0.097 0.000 1.276 90 S CA 0.048 58.248 58.200 0.001 0.000 0.998 90 S CB 0.851 64.076 63.200 0.042 0.000 0.953 90 S HN 2.512 nan 8.310 nan 0.000 0.547 91 G N -0.224 108.526 108.800 -0.083 0.000 2.093 91 G HA2 0.510 4.470 3.960 -0.000 0.000 0.298 91 G HA3 0.510 4.470 3.960 -0.000 0.000 0.298 91 G C -0.245 174.628 174.900 -0.045 0.000 1.713 91 G CA -0.368 44.685 45.100 -0.078 0.000 0.907 91 G HN 1.007 nan 8.290 nan 0.000 0.702 92 G N 0.250 109.031 108.800 -0.032 0.000 2.531 92 G HA2 0.647 4.606 3.960 -0.000 0.000 0.253 92 G HA3 0.647 4.606 3.960 -0.000 0.000 0.253 92 G C 0.693 175.603 174.900 0.016 0.000 1.439 92 G CA -1.052 44.041 45.100 -0.012 0.000 1.056 92 G HN 0.766 nan 8.290 nan 0.000 0.555 93 L N -0.659 120.582 121.223 0.030 0.000 2.473 93 L HA 0.084 4.423 4.340 -0.000 0.000 0.265 93 L C 0.488 177.434 176.870 0.127 0.000 1.243 93 L CA -0.508 54.385 54.840 0.087 0.000 0.822 93 L CB 0.259 42.364 42.059 0.077 0.000 1.101 93 L HN 0.557 nan 8.230 nan 0.000 0.507 94 Y N 2.521 122.876 120.300 0.091 0.000 2.632 94 Y HA -0.065 4.485 4.550 -0.000 0.000 0.329 94 Y C 1.088 176.983 175.900 -0.008 0.000 1.174 94 Y CA 0.040 58.175 58.100 0.059 0.000 1.469 94 Y CB -0.023 38.490 38.460 0.088 0.000 1.242 94 Y HN 0.702 nan 8.280 nan 0.000 0.540 95 E N 2.375 122.169 120.200 -0.677 0.000 2.360 95 E HA -0.348 4.002 4.350 -0.000 0.000 0.238 95 E C -0.114 176.288 176.600 -0.330 0.000 1.186 95 E CA 0.810 56.817 56.400 -0.654 0.000 0.719 95 E CB -1.677 27.569 29.700 -0.757 0.000 1.236 95 E HN 0.735 nan 8.360 nan 0.000 0.386 96 S N -0.717 114.836 115.700 -0.245 0.000 2.486 96 S HA -0.066 4.404 4.470 -0.000 0.000 0.220 96 S C 0.967 175.559 174.600 -0.014 0.000 1.011 96 S CA 0.614 58.770 58.200 -0.074 0.000 0.921 96 S CB -0.330 62.860 63.200 -0.017 0.000 0.785 96 S HN 0.571 nan 8.310 nan 0.000 0.517 97 H N -0.547 118.507 119.070 -0.026 0.000 3.211 97 H HA -0.110 4.446 4.556 -0.000 0.000 0.240 97 H C -0.500 174.850 175.328 0.036 0.000 1.148 97 H CA 0.848 56.898 56.048 0.003 0.000 1.160 97 H CB -2.234 27.535 29.762 0.011 0.000 1.232 97 H HN 0.367 nan 8.280 nan 0.000 0.321 98 V N 0.539 120.489 119.914 0.061 0.000 2.498 98 V HA 0.522 4.641 4.120 -0.000 0.000 0.279 98 V C 1.456 177.546 176.094 -0.006 0.000 1.048 98 V CA 0.699 63.040 62.300 0.068 0.000 0.967 98 V CB 1.401 33.251 31.823 0.044 0.000 0.988 98 V HN 0.806 nan 8.190 nan 0.000 0.473 99 G N 3.239 112.038 108.800 -0.002 0.000 2.806 99 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 99 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 99 G C 0.978 175.400 174.900 -0.797 0.000 1.387 99 G CA 0.016 44.879 45.100 -0.395 0.000 0.884 99 G HN 1.180 nan 8.290 nan 0.000 0.560 100 c N -0.071 117.822 118.600 -1.178 0.000 2.442 100 c HA 0.200 4.770 4.570 -0.000 0.000 0.279 100 c C 1.614 175.564 174.090 -0.233 0.000 1.237 100 c CA 1.847 57.730 56.329 -0.744 0.000 1.722 100 c CB -0.981 41.227 42.510 -0.504 0.000 2.056 100 c HN 0.630 nan 8.230 nan 0.000 0.469 101 R N 0.766 121.180 120.500 -0.144 0.000 2.494 101 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 101 R C -2.746 173.544 176.300 -0.017 0.000 1.525 101 R CA -1.405 54.676 56.100 -0.032 0.000 1.460 101 R CB 1.133 31.466 30.300 0.055 0.000 1.134 101 R HN 0.416 nan 8.270 nan 0.000 0.592 102 P HA -0.108 nan 4.420 nan 0.000 0.270 102 P C -0.730 176.620 177.300 0.083 0.000 1.223 102 P CA -0.269 62.826 63.100 -0.007 0.000 0.785 102 P CB 0.538 32.185 31.700 -0.089 0.000 0.923 103 Y N 1.309 121.601 120.300 -0.013 0.000 2.526 103 Y HA 0.049 4.599 4.550 -0.000 0.000 0.330 103 Y C 1.620 177.593 175.900 0.122 0.000 1.156 103 Y CA 0.285 58.411 58.100 0.043 0.000 1.419 103 Y CB 0.296 38.796 38.460 0.067 0.000 1.250 103 Y HN 0.347 nan 8.280 nan 0.000 0.540 104 S N 3.850 119.440 115.700 -0.183 0.000 2.535 104 S HA 0.271 4.741 4.470 -0.000 0.000 0.214 104 S C 0.194 174.737 174.600 -0.094 0.000 0.980 104 S CA -0.122 58.043 58.200 -0.059 0.000 0.907 104 S CB -0.276 62.865 63.200 -0.099 0.000 0.790 104 S HN 0.478 nan 8.310 nan 0.000 0.510 105 I N 3.944 124.178 120.570 -0.560 0.000 2.331 105 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 105 I C -2.401 173.391 176.117 -0.542 0.000 0.998 105 I CA -2.716 58.277 61.300 -0.510 0.000 1.267 105 I CB 1.277 38.934 38.000 -0.571 0.000 1.386 105 I HN -0.001 nan 8.210 nan 0.000 0.476 106 P HA 0.201 nan 4.420 nan 0.000 0.272 106 P C -2.514 174.500 177.300 -0.476 0.000 1.230 106 P CA -1.216 61.155 63.100 -1.214 0.000 0.788 106 P CB -0.297 30.820 31.700 -0.972 0.000 0.949 107 P HA 0.215 nan 4.420 nan 0.000 0.276 107 P C -0.542 176.696 177.300 -0.103 0.000 1.252 107 P CA -0.123 62.935 63.100 -0.070 0.000 0.802 107 P CB 0.658 32.373 31.700 0.025 0.000 1.035 108 c N -1.825 116.729 118.600 -0.077 0.000 3.316 108 c HA 0.543 5.113 4.570 -0.000 0.000 0.360 108 c C -0.705 173.300 174.090 -0.142 0.000 1.560 108 c CA -0.850 55.377 56.329 -0.171 0.000 1.229 108 c CB 1.083 43.412 42.510 -0.303 0.000 1.823 108 c HN 0.403 nan 8.230 nan 0.000 0.440 109 E N 1.191 121.276 120.200 -0.191 0.000 2.089 109 E HA 0.285 4.635 4.350 -0.000 0.000 0.284 109 E C -0.585 175.826 176.600 -0.316 0.000 1.023 109 E CA 0.120 56.447 56.400 -0.121 0.000 0.819 109 E CB 0.135 29.792 29.700 -0.071 0.000 1.076 109 E HN 0.610 nan 8.360 nan 0.000 0.396 110 H N 4.216 123.139 119.070 -0.245 0.000 2.872 110 H HA 0.090 4.646 4.556 -0.000 0.000 0.273 110 H C 0.088 175.177 175.328 -0.398 0.000 1.205 110 H CA -0.247 55.431 56.048 -0.616 0.000 1.342 110 H CB 0.105 29.418 29.762 -0.748 0.000 1.469 110 H HN 0.566 nan 8.280 nan 0.000 0.487 111 H N -0.286 118.728 119.070 -0.093 0.000 2.861 111 H HA -0.165 4.390 4.556 -0.000 0.000 0.289 111 H C 0.263 175.656 175.328 0.109 0.000 1.176 111 H CA 0.926 56.979 56.048 0.008 0.000 1.146 111 H CB -2.161 27.625 29.762 0.040 0.000 1.330 111 H HN 0.432 nan 8.280 nan 0.000 0.379 112 V N -3.472 116.528 119.914 0.144 0.000 3.182 112 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 112 V C 0.025 176.154 176.094 0.058 0.000 1.240 112 V CA -1.309 61.067 62.300 0.126 0.000 1.063 112 V CB 2.804 34.732 31.823 0.175 0.000 1.076 112 V HN 0.093 nan 8.190 nan 0.000 0.446 113 N N 0.521 119.250 118.700 0.049 0.000 2.362 113 N HA 0.860 5.600 4.740 -0.000 0.000 0.298 113 N C -0.091 175.438 175.510 0.033 0.000 1.048 113 N CA 0.422 53.488 53.050 0.027 0.000 0.858 113 N CB 1.999 40.497 38.487 0.018 0.000 1.218 113 N HN 1.398 nan 8.380 nan 0.000 0.488 114 G N -0.784 108.029 108.800 0.023 0.000 2.441 114 G HA2 0.169 4.129 3.960 -0.000 0.000 0.294 114 G HA3 0.169 4.129 3.960 -0.000 0.000 0.294 114 G C 0.361 175.270 174.900 0.015 0.000 1.393 114 G CA -0.366 44.751 45.100 0.028 0.000 0.796 114 G HN 0.325 nan 8.290 nan 0.000 0.494 115 S N -0.417 115.294 115.700 0.019 0.000 2.359 115 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 115 S C 1.296 175.897 174.600 0.003 0.000 1.035 115 S CA 0.759 58.967 58.200 0.013 0.000 1.018 115 S CB -0.285 62.928 63.200 0.022 0.000 0.876 115 S HN 0.619 nan 8.310 nan 0.000 0.448 116 R N 2.758 123.260 120.500 0.002 0.000 2.698 116 R HA 0.168 4.508 4.340 -0.000 0.000 0.266 116 R C -2.397 173.877 176.300 -0.043 0.000 1.026 116 R CA -1.222 54.867 56.100 -0.018 0.000 1.102 116 R CB -0.316 29.973 30.300 -0.018 0.000 0.978 116 R HN 0.305 nan 8.270 nan 0.000 0.436 117 P HA 0.067 nan 4.420 nan 0.000 0.272 117 P C -2.527 174.702 177.300 -0.118 0.000 1.230 117 P CA -1.282 61.771 63.100 -0.078 0.000 0.788 117 P CB 0.110 31.761 31.700 -0.081 0.000 0.949 118 P HA 0.077 nan 4.420 nan 0.000 0.274 118 P C -0.424 176.727 177.300 -0.248 0.000 1.231 118 P CA -0.221 62.766 63.100 -0.188 0.000 0.790 118 P CB 0.467 32.078 31.700 -0.148 0.000 0.951 119 c N 2.385 120.755 118.600 -0.383 0.000 2.651 119 c HA 0.050 4.620 4.570 -0.000 0.000 0.410 119 c C 2.470 176.387 174.090 -0.288 0.000 1.372 119 c CA 0.206 56.285 56.329 -0.417 0.000 1.707 119 c CB -1.386 40.707 42.510 -0.695 0.000 2.501 119 c HN 0.627 nan 8.230 nan 0.000 0.598 120 T N 1.869 116.295 114.554 -0.213 0.000 2.759 120 T HA 0.141 4.491 4.350 -0.000 0.000 0.269 120 T C 1.437 176.058 174.700 -0.133 0.000 1.042 120 T CA 2.037 64.047 62.100 -0.150 0.000 1.140 120 T CB -0.180 68.612 68.868 -0.127 0.000 0.864 120 T HN 1.165 nan 8.240 nan 0.000 0.455 121 G N 0.899 109.614 108.800 -0.142 0.000 1.930 121 G HA2 0.049 4.009 3.960 -0.000 0.000 0.054 121 G HA3 0.049 4.009 3.960 -0.000 0.000 0.054 121 G C -1.308 173.537 174.900 -0.090 0.000 0.902 121 G CA -0.080 44.955 45.100 -0.108 0.000 1.168 121 G HN 0.535 nan 8.290 nan 0.000 0.383 122 E N 0.821 120.980 120.200 -0.069 0.000 2.317 122 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 122 E C 0.211 176.776 176.600 -0.059 0.000 0.885 122 E CA -0.303 56.063 56.400 -0.055 0.000 0.760 122 E CB 2.067 31.743 29.700 -0.040 0.000 1.227 122 E HN 1.004 nan 8.360 nan 0.000 0.434 123 G N 1.485 110.249 108.800 -0.059 0.000 3.175 123 G HA2 0.268 4.228 3.960 -0.000 0.000 0.153 123 G HA3 0.268 4.228 3.960 -0.000 0.000 0.153 123 G C -0.860 174.007 174.900 -0.055 0.000 1.216 123 G CA -0.441 44.622 45.100 -0.062 0.000 0.943 123 G HN 0.497 nan 8.290 nan 0.000 0.611 124 D N 0.721 121.085 120.400 -0.060 0.000 2.210 124 D HA 0.489 5.129 4.640 -0.000 0.000 0.249 124 D C -0.128 176.136 176.300 -0.062 0.000 1.078 124 D CA 0.157 54.123 54.000 -0.056 0.000 0.875 124 D CB 1.346 42.112 40.800 -0.057 0.000 1.175 124 D HN 0.105 nan 8.370 nan 0.000 0.440 125 T N 3.559 118.082 114.554 -0.052 0.000 2.761 125 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 125 T C -2.001 172.666 174.700 -0.056 0.000 0.934 125 T CA -1.173 60.895 62.100 -0.052 0.000 1.091 125 T CB 0.891 69.732 68.868 -0.045 0.000 0.896 125 T HN 0.152 nan 8.240 nan 0.000 0.515 126 P HA 0.247 nan 4.420 nan 0.000 0.271 126 P C -0.262 177.009 177.300 -0.049 0.000 1.244 126 P CA -0.603 62.458 63.100 -0.065 0.000 0.793 126 P CB 0.561 32.209 31.700 -0.086 0.000 0.984 127 K N -0.261 120.112 120.400 -0.045 0.000 2.118 127 K HA 0.350 4.670 4.320 -0.000 0.000 0.264 127 K C -0.311 176.265 176.600 -0.040 0.000 1.000 127 K CA -0.532 55.731 56.287 -0.040 0.000 0.929 127 K CB 0.575 33.052 32.500 -0.038 0.000 1.021 127 K HN 0.406 nan 8.250 nan 0.000 0.463 128 c N 2.495 121.072 118.600 -0.039 0.000 2.442 128 c HA 0.304 4.874 4.570 -0.000 0.000 0.362 128 c C -0.507 173.541 174.090 -0.071 0.000 1.242 128 c CA -0.229 56.075 56.329 -0.040 0.000 1.741 128 c CB -1.638 40.858 42.510 -0.024 0.000 2.378 128 c HN 0.642 nan 8.230 nan 0.000 0.549 129 S N 5.635 121.273 115.700 -0.102 0.000 2.659 129 S HA 0.352 4.822 4.470 -0.000 0.000 0.312 129 S C -0.539 173.862 174.600 -0.331 0.000 1.114 129 S CA -0.663 57.445 58.200 -0.153 0.000 1.063 129 S CB 1.182 64.322 63.200 -0.100 0.000 0.996 129 S HN 0.782 nan 8.310 nan 0.000 0.478 130 K N 2.695 122.803 120.400 -0.486 0.000 2.758 130 K HA 0.493 4.813 4.320 -0.000 0.000 0.250 130 K C -0.601 175.487 176.600 -0.853 0.000 1.268 130 K CA 0.119 55.713 56.287 -1.154 0.000 1.228 130 K CB -0.158 31.897 32.500 -0.742 0.000 1.715 130 K HN 0.575 nan 8.250 nan 0.000 0.334 131 I N -0.743 119.505 120.570 -0.537 0.000 2.842 131 I HA 0.218 4.388 4.170 -0.000 0.000 0.297 131 I C -1.025 175.137 176.117 0.074 0.000 1.380 131 I CA -0.844 60.402 61.300 -0.089 0.000 1.018 131 I CB 1.424 39.386 38.000 -0.063 0.000 1.311 131 I HN 0.259 nan 8.210 nan 0.000 0.439 132 c N 4.007 122.711 118.600 0.175 0.000 2.443 132 c HA 0.375 4.945 4.570 -0.000 0.000 0.369 132 c C 0.033 174.192 174.090 0.115 0.000 1.241 132 c CA -0.383 56.044 56.329 0.164 0.000 2.413 132 c CB 0.608 43.271 42.510 0.254 0.000 2.451 132 c HN 0.790 nan 8.230 nan 0.000 0.595 133 E N 2.267 122.519 120.200 0.087 0.000 2.418 133 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 133 E C -2.510 174.172 176.600 0.137 0.000 1.070 133 E CA -0.824 55.632 56.400 0.092 0.000 0.931 133 E CB -0.123 29.628 29.700 0.085 0.000 0.954 133 E HN 0.365 nan 8.360 nan 0.000 0.439 134 P HA 0.056 nan 4.420 nan 0.000 0.267 134 P C 0.662 178.032 177.300 0.116 0.000 1.200 134 P CA 0.996 64.153 63.100 0.096 0.000 0.772 134 P CB 0.689 32.427 31.700 0.063 0.000 0.855 135 G N 0.527 109.385 108.800 0.097 0.000 2.234 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.235 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.235 135 G C -0.281 174.694 174.900 0.125 0.000 0.997 135 G CA -0.202 44.948 45.100 0.083 0.000 0.623 135 G HN 0.571 nan 8.290 nan 0.000 0.514 136 Y N 1.864 122.195 120.300 0.051 0.000 2.334 136 Y HA 0.687 5.237 4.550 -0.000 0.000 0.328 136 Y C 0.033 175.962 175.900 0.048 0.000 1.130 136 Y CA -0.203 57.930 58.100 0.055 0.000 1.163 136 Y CB 1.971 40.472 38.460 0.070 0.000 1.207 136 Y HN 0.111 nan 8.280 nan 0.000 0.471 137 S N 7.205 122.593 115.700 -0.520 0.000 2.547 137 S HA 0.496 4.966 4.470 -0.000 0.000 0.281 137 S C -2.416 171.851 174.600 -0.554 0.000 1.118 137 S CA -1.061 56.946 58.200 -0.323 0.000 0.947 137 S CB 1.942 65.030 63.200 -0.187 0.000 1.053 137 S HN 0.663 nan 8.310 nan 0.000 0.482 138 P HA 0.342 nan 4.420 nan 0.000 0.341 138 P C -0.237 177.135 177.300 0.121 0.000 1.349 138 P CA -0.243 62.850 63.100 -0.011 0.000 0.830 138 P CB 0.011 31.710 31.700 -0.002 0.000 1.986 139 T N -0.564 114.056 114.554 0.110 0.000 2.918 139 T HA 0.019 4.369 4.350 -0.000 0.000 0.302 139 T C 0.935 175.743 174.700 0.180 0.000 1.045 139 T CA 0.149 62.338 62.100 0.149 0.000 1.114 139 T CB -0.407 68.524 68.868 0.105 0.000 0.965 139 T HN 0.270 nan 8.240 nan 0.000 0.540 140 Y N 3.550 123.903 120.300 0.087 0.000 2.002 140 Y HA -0.303 4.246 4.550 -0.000 0.000 0.268 140 Y C 2.560 178.484 175.900 0.040 0.000 1.177 140 Y CA 2.382 60.518 58.100 0.060 0.000 1.111 140 Y CB -0.139 38.347 38.460 0.044 0.000 0.952 140 Y HN 0.639 nan 8.280 nan 0.000 0.491 141 K N -0.027 120.433 120.400 0.101 0.000 2.113 141 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 141 K C 1.892 178.475 176.600 -0.029 0.000 1.047 141 K CA 2.239 58.538 56.287 0.020 0.000 0.928 141 K CB -0.259 32.315 32.500 0.124 0.000 0.716 141 K HN 0.625 nan 8.250 nan 0.000 0.446 142 Q N -0.318 119.484 119.800 0.004 0.000 2.435 142 Q HA -0.105 4.234 4.340 -0.000 0.000 0.207 142 Q C 0.926 176.891 176.000 -0.057 0.000 0.956 142 Q CA 1.022 56.821 55.803 -0.007 0.000 0.917 142 Q CB 0.158 28.907 28.738 0.018 0.000 0.997 142 Q HN 0.292 nan 8.270 nan 0.000 0.497 143 D N 0.212 120.553 120.400 -0.098 0.000 2.350 143 D HA -0.004 4.636 4.640 -0.000 0.000 0.213 143 D C -0.199 175.848 176.300 -0.423 0.000 1.031 143 D CA 0.069 53.977 54.000 -0.153 0.000 0.861 143 D CB 0.401 41.227 40.800 0.043 0.000 0.926 143 D HN -0.147 nan 8.370 nan 0.000 0.520 144 K N 1.116 121.278 120.400 -0.397 0.000 2.451 144 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 144 K C -0.293 175.984 176.600 -0.537 0.000 1.020 144 K CA 0.252 56.250 56.287 -0.481 0.000 1.008 144 K CB 0.461 32.701 32.500 -0.433 0.000 0.917 144 K HN 0.368 nan 8.250 nan 0.000 0.478 145 H N 2.938 121.885 119.070 -0.205 0.000 2.481 145 H HA 0.246 4.802 4.556 -0.000 0.000 0.333 145 H C -0.574 174.630 175.328 -0.207 0.000 1.066 145 H CA -0.421 55.616 56.048 -0.017 0.000 1.209 145 H CB 0.742 30.579 29.762 0.126 0.000 1.445 145 H HN 0.407 nan 8.280 nan 0.000 0.488 146 Y N 0.054 120.293 120.300 -0.101 0.000 2.528 146 Y HA 0.471 5.021 4.550 -0.000 0.000 0.335 146 Y C 1.001 176.271 175.900 -1.049 0.000 1.093 146 Y CA -0.900 56.865 58.100 -0.558 0.000 1.134 146 Y CB 1.631 39.878 38.460 -0.355 0.000 1.253 146 Y HN 0.694 nan 8.280 nan 0.000 0.478 147 G N -0.299 107.582 108.800 -1.531 0.000 2.389 147 G HA2 0.228 4.188 3.960 -0.000 0.000 0.328 147 G HA3 0.228 4.188 3.960 -0.000 0.000 0.328 147 G C -0.524 174.074 174.900 -0.503 0.000 1.133 147 G CA -0.288 43.771 45.100 -1.735 0.000 0.891 147 G HN 0.767 nan 8.290 nan 0.000 0.485 148 Y N 2.051 122.173 120.300 -0.297 0.000 2.269 148 Y HA 0.089 4.639 4.550 -0.000 0.000 0.294 148 Y C 0.812 176.698 175.900 -0.023 0.000 1.120 148 Y CA 1.297 59.337 58.100 -0.099 0.000 1.159 148 Y CB 0.324 38.780 38.460 -0.007 0.000 1.024 148 Y HN 0.702 nan 8.280 nan 0.000 0.532 149 N N -0.835 117.858 118.700 -0.012 0.000 3.179 149 N HA 0.366 5.105 4.740 -0.000 0.000 0.250 149 N C -1.750 173.901 175.510 0.234 0.000 1.507 149 N CA -0.124 52.944 53.050 0.030 0.000 0.883 149 N CB 1.258 39.774 38.487 0.049 0.000 1.435 149 N HN 0.072 nan 8.380 nan 0.000 0.532 150 S N -1.584 114.233 115.700 0.195 0.000 2.537 150 S HA 0.812 5.282 4.470 -0.000 0.000 0.270 150 S C -1.741 172.883 174.600 0.039 0.000 1.142 150 S CA -0.846 57.398 58.200 0.074 0.000 0.870 150 S CB 0.863 64.210 63.200 0.245 0.000 1.112 150 S HN 1.109 nan 8.310 nan 0.000 0.466 151 Y N -1.645 118.622 120.300 -0.055 0.000 2.641 151 Y HA 0.777 5.327 4.550 -0.000 0.000 0.333 151 Y C -0.805 175.007 175.900 -0.147 0.000 1.174 151 Y CA -1.232 56.825 58.100 -0.072 0.000 1.057 151 Y CB 0.509 38.943 38.460 -0.044 0.000 1.322 151 Y HN 0.621 nan 8.280 nan 0.000 0.457 152 S N 1.195 116.948 115.700 0.088 0.000 2.562 152 S HA 0.634 5.104 4.470 -0.000 0.000 0.275 152 S C -0.431 174.222 174.600 0.089 0.000 1.281 152 S CA -0.793 57.410 58.200 0.004 0.000 1.045 152 S CB 1.455 64.652 63.200 -0.004 0.000 0.962 152 S HN 0.533 nan 8.310 nan 0.000 0.503 153 V N 2.407 122.334 119.914 0.022 0.000 2.617 153 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 153 V C 0.621 176.715 176.094 -0.000 0.000 1.048 153 V CA -0.687 61.636 62.300 0.038 0.000 0.964 153 V CB 1.759 33.588 31.823 0.010 0.000 1.004 153 V HN 0.912 nan 8.190 nan 0.000 0.466 154 S N 2.543 118.245 115.700 0.003 0.000 2.572 154 S HA 0.044 4.514 4.470 -0.000 0.000 0.279 154 S C 0.591 175.191 174.600 -0.000 0.000 1.341 154 S CA -0.181 58.019 58.200 -0.000 0.000 1.043 154 S CB 0.028 63.228 63.200 -0.001 0.000 0.887 154 S HN 0.784 nan 8.310 nan 0.000 0.516 155 N N 2.373 121.077 118.700 0.007 0.000 2.605 155 N HA 0.142 4.882 4.740 -0.000 0.000 0.258 155 N C -1.076 174.454 175.510 0.032 0.000 1.156 155 N CA 0.146 53.209 53.050 0.020 0.000 1.008 155 N CB -0.211 38.290 38.487 0.025 0.000 1.354 155 N HN 0.504 nan 8.380 nan 0.000 0.509 156 S N 1.921 117.647 115.700 0.043 0.000 2.582 156 S HA 0.104 4.574 4.470 -0.000 0.000 0.296 156 S C 0.701 175.345 174.600 0.074 0.000 1.118 156 S CA -0.693 57.533 58.200 0.043 0.000 0.947 156 S CB 0.639 63.848 63.200 0.015 0.000 1.131 156 S HN 0.483 nan 8.310 nan 0.000 0.453 157 E N 2.655 122.912 120.200 0.094 0.000 2.065 157 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 157 E C 1.215 177.828 176.600 0.021 0.000 1.016 157 E CA 1.444 57.920 56.400 0.125 0.000 0.818 157 E CB 0.035 29.710 29.700 -0.043 0.000 0.749 157 E HN 0.517 nan 8.360 nan 0.000 0.453 158 K N 0.572 120.935 120.400 -0.061 0.000 2.097 158 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 158 K C 1.723 178.282 176.600 -0.069 0.000 1.050 158 K CA 0.969 57.187 56.287 -0.115 0.000 0.938 158 K CB -0.306 32.130 32.500 -0.107 0.000 0.718 158 K HN 0.191 nan 8.250 nan 0.000 0.442 159 D N 0.949 121.335 120.400 -0.024 0.000 2.097 159 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 159 D C 2.071 178.376 176.300 0.009 0.000 0.989 159 D CA 0.945 54.941 54.000 -0.007 0.000 0.827 159 D CB -0.219 40.580 40.800 -0.003 0.000 0.966 159 D HN 0.169 nan 8.370 nan 0.000 0.456 160 I N 0.353 120.935 120.570 0.021 0.000 2.286 160 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 160 I C 2.539 178.693 176.117 0.061 0.000 1.115 160 I CA 0.771 62.076 61.300 0.008 0.000 1.392 160 I CB -0.184 37.764 38.000 -0.087 0.000 1.065 160 I HN -0.053 nan 8.210 nan 0.000 0.418 161 M N 0.356 119.960 119.600 0.006 0.000 2.067 161 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 161 M C 2.630 178.921 176.300 -0.015 0.000 1.069 161 M CA 2.144 57.277 55.300 -0.278 0.000 1.117 161 M CB -0.508 31.616 32.600 -0.793 0.000 1.334 161 M HN 0.335 nan 8.290 nan 0.000 0.407 162 A N 0.081 122.895 122.820 -0.009 0.000 1.873 162 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 162 A C 1.921 179.625 177.584 0.200 0.000 1.193 162 A CA 2.315 54.417 52.037 0.109 0.000 0.629 162 A CB -0.889 18.140 19.000 0.048 0.000 0.826 162 A HN 0.481 nan 8.150 nan 0.000 0.447 163 E N 0.301 120.585 120.200 0.141 0.000 2.049 163 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 163 E C 1.719 178.435 176.600 0.194 0.000 1.007 163 E CA 1.919 58.411 56.400 0.152 0.000 0.809 163 E CB -0.489 29.284 29.700 0.121 0.000 0.749 163 E HN 0.647 nan 8.360 nan 0.000 0.450 164 I N -0.341 120.367 120.570 0.230 0.000 2.127 164 I HA -0.299 3.870 4.170 -0.000 0.000 0.241 164 I C 2.292 178.599 176.117 0.317 0.000 1.075 164 I CA 1.697 63.162 61.300 0.275 0.000 1.334 164 I CB -0.602 37.621 38.000 0.371 0.000 1.040 164 I HN 0.200 nan 8.210 nan 0.000 0.405 165 Y N 1.898 122.374 120.300 0.293 0.000 2.151 165 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 165 Y C 2.466 178.455 175.900 0.149 0.000 1.166 165 Y CA 1.768 60.018 58.100 0.249 0.000 1.163 165 Y CB -0.130 38.532 38.460 0.336 0.000 0.974 165 Y HN 0.030 nan 8.280 nan 0.000 0.511 166 K N -0.573 119.946 120.400 0.199 0.000 2.044 166 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 166 K C 1.329 177.968 176.600 0.065 0.000 1.045 166 K CA 1.594 57.930 56.287 0.082 0.000 0.951 166 K CB -0.155 32.425 32.500 0.133 0.000 0.738 166 K HN 0.396 nan 8.250 nan 0.000 0.443 167 N N -0.512 118.257 118.700 0.115 0.000 2.184 167 N HA 0.114 4.854 4.740 -0.000 0.000 0.206 167 N C -0.082 175.496 175.510 0.114 0.000 1.151 167 N CA 0.057 53.179 53.050 0.119 0.000 0.878 167 N CB 1.542 40.130 38.487 0.169 0.000 1.014 167 N HN 0.217 nan 8.380 nan 0.000 0.512 168 G N 1.356 110.222 108.800 0.111 0.000 2.566 168 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.599 168 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.599 168 G C -2.930 172.035 174.900 0.107 0.000 1.292 168 G CA -1.292 43.868 45.100 0.100 0.000 0.922 168 G HN -0.123 nan 8.290 nan 0.000 0.514 169 P HA 0.369 nan 4.420 nan 0.000 0.264 169 P C 0.651 177.996 177.300 0.075 0.000 1.183 169 P CA 0.458 63.606 63.100 0.082 0.000 0.763 169 P CB 0.845 32.587 31.700 0.071 0.000 0.807 170 V N 0.120 120.050 119.914 0.026 0.000 3.284 170 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 170 V C -0.242 175.846 176.094 -0.010 0.000 1.190 170 V CA -0.888 61.392 62.300 -0.034 0.000 1.038 170 V CB 1.686 33.434 31.823 -0.124 0.000 1.198 170 V HN 0.496 nan 8.190 nan 0.000 0.465 171 E N -0.416 119.758 120.200 -0.044 0.000 2.222 171 E HA 0.715 5.065 4.350 -0.000 0.000 0.267 171 E C -0.377 176.169 176.600 -0.091 0.000 0.884 171 E CA -0.277 56.127 56.400 0.007 0.000 0.764 171 E CB 1.822 31.650 29.700 0.214 0.000 1.169 171 E HN 1.225 nan 8.360 nan 0.000 0.413 172 G N 1.492 110.243 108.800 -0.082 0.000 2.866 172 G HA2 0.810 4.770 3.960 -0.000 0.000 0.289 172 G HA3 0.810 4.770 3.960 -0.000 0.000 0.289 172 G C -1.559 173.328 174.900 -0.022 0.000 1.396 172 G CA -0.361 44.686 45.100 -0.088 0.000 0.848 172 G HN 0.670 nan 8.290 nan 0.000 0.515 173 A N -0.891 121.946 122.820 0.029 0.000 2.589 173 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 173 A C -1.260 176.441 177.584 0.195 0.000 1.062 173 A CA -0.602 51.483 52.037 0.080 0.000 0.686 173 A CB 1.083 20.082 19.000 -0.001 0.000 1.282 173 A HN 2.037 nan 8.150 nan 0.000 0.404 174 F N 0.080 119.993 119.950 -0.062 0.000 2.645 174 F HA 0.787 5.314 4.527 -0.000 0.000 0.310 174 F C -0.040 175.702 175.800 -0.095 0.000 1.102 174 F CA -0.647 57.322 58.000 -0.052 0.000 0.952 174 F CB 1.430 40.420 39.000 -0.016 0.000 1.326 174 F HN 0.555 nan 8.300 nan 0.000 0.456 175 S N 1.847 117.416 115.700 -0.220 0.000 2.523 175 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 175 S C -0.565 173.694 174.600 -0.568 0.000 1.281 175 S CA -0.648 57.303 58.200 -0.416 0.000 1.050 175 S CB 1.376 64.385 63.200 -0.317 0.000 0.937 175 S HN 1.137 nan 8.310 nan 0.000 0.492 176 V N 4.555 124.042 119.914 -0.711 0.000 2.432 176 V HA 0.549 4.668 4.120 -0.000 0.000 0.275 176 V C -1.649 174.208 176.094 -0.395 0.000 1.043 176 V CA -0.442 61.504 62.300 -0.589 0.000 0.925 176 V CB -0.052 31.369 31.823 -0.670 0.000 0.985 176 V HN 0.818 nan 8.190 nan 0.000 0.466 177 Y N 3.533 123.780 120.300 -0.087 0.000 2.509 177 Y HA 0.389 4.938 4.550 -0.000 0.000 0.341 177 Y C 1.653 177.648 175.900 0.159 0.000 1.038 177 Y CA 0.406 58.497 58.100 -0.014 0.000 1.089 177 Y CB 2.136 40.484 38.460 -0.187 0.000 1.241 177 Y HN 0.691 nan 8.280 nan 0.000 0.468 178 S N 0.922 116.809 115.700 0.313 0.000 2.393 178 S HA -0.288 4.182 4.470 -0.000 0.000 0.234 178 S C 1.761 176.532 174.600 0.285 0.000 1.064 178 S CA 2.436 60.776 58.200 0.234 0.000 1.088 178 S CB -0.451 62.872 63.200 0.205 0.000 0.939 178 S HN 0.949 nan 8.310 nan 0.000 0.448 179 D N -0.180 120.465 120.400 0.408 0.000 2.263 179 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 179 D C 1.697 178.280 176.300 0.471 0.000 0.971 179 D CA 0.716 54.961 54.000 0.409 0.000 0.867 179 D CB -0.880 40.172 40.800 0.419 0.000 0.929 179 D HN 0.565 nan 8.370 nan 0.000 0.492 180 F N 1.687 121.834 119.950 0.329 0.000 2.171 180 F HA -0.036 4.490 4.527 -0.000 0.000 0.300 180 F C 2.045 177.986 175.800 0.236 0.000 1.090 180 F CA 1.003 59.032 58.000 0.048 0.000 1.293 180 F CB -0.243 38.624 39.000 -0.222 0.000 1.013 180 F HN -0.116 nan 8.300 nan 0.000 0.486 181 L N -0.017 121.289 121.223 0.139 0.000 2.187 181 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 181 L C 1.989 178.987 176.870 0.213 0.000 1.100 181 L CA 1.022 55.966 54.840 0.174 0.000 0.765 181 L CB -0.905 41.095 42.059 -0.098 0.000 0.904 181 L HN 0.201 nan 8.230 nan 0.000 0.437 182 L N -1.660 119.612 121.223 0.083 0.000 2.591 182 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 182 L C 0.754 177.559 176.870 -0.107 0.000 1.133 182 L CA -0.486 54.363 54.840 0.015 0.000 0.880 182 L CB -0.637 41.447 42.059 0.043 0.000 1.033 182 L HN 0.104 nan 8.230 nan 0.000 0.450 183 Y N 1.897 122.011 120.300 -0.311 0.000 2.895 183 Y HA -0.184 4.366 4.550 -0.000 0.000 0.334 183 Y C 1.274 176.860 175.900 -0.525 0.000 1.261 183 Y CA 0.907 58.756 58.100 -0.418 0.000 1.560 183 Y CB 0.418 38.496 38.460 -0.638 0.000 1.253 183 Y HN -0.033 nan 8.280 nan 0.000 0.582 184 K N 2.866 122.683 120.400 -0.972 0.000 2.363 184 K HA 0.195 4.514 4.320 -0.000 0.000 0.215 184 K C -0.010 176.115 176.600 -0.792 0.000 1.179 184 K CA 0.979 56.856 56.287 -0.683 0.000 0.856 184 K CB 0.117 32.374 32.500 -0.404 0.000 1.371 184 K HN 0.667 nan 8.250 nan 0.000 0.455 185 S N -1.630 113.515 115.700 -0.925 0.000 2.672 185 S HA 0.648 5.118 4.470 -0.000 0.000 0.271 185 S C 0.150 174.491 174.600 -0.432 0.000 1.171 185 S CA 0.208 58.080 58.200 -0.548 0.000 0.817 185 S CB 1.503 64.564 63.200 -0.233 0.000 1.150 185 S HN 0.591 nan 8.310 nan 0.000 0.478 186 G N -0.465 108.271 108.800 -0.107 0.000 2.568 186 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.222 186 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.222 186 G C -0.901 174.089 174.900 0.151 0.000 1.321 186 G CA -0.361 44.731 45.100 -0.013 0.000 0.893 186 G HN 1.718 nan 8.290 nan 0.000 0.569 187 V N 1.030 121.019 119.914 0.125 0.000 2.370 187 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 187 V C 0.145 176.425 176.094 0.309 0.000 1.029 187 V CA -0.377 62.038 62.300 0.191 0.000 0.870 187 V CB 1.149 33.032 31.823 0.101 0.000 0.984 187 V HN 0.864 nan 8.190 nan 0.000 0.451 188 Y N 4.732 125.248 120.300 0.360 0.000 2.359 188 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 188 Y C 0.135 176.191 175.900 0.259 0.000 1.143 188 Y CA 0.137 58.471 58.100 0.390 0.000 1.318 188 Y CB 0.763 39.518 38.460 0.491 0.000 1.234 188 Y HN 0.671 nan 8.280 nan 0.000 0.522 189 Q N 5.394 124.775 119.800 -0.698 0.000 2.263 189 Q HA 0.137 4.477 4.340 -0.000 0.000 0.262 189 Q C -1.578 174.003 176.000 -0.698 0.000 0.984 189 Q CA -0.775 54.661 55.803 -0.612 0.000 0.813 189 Q CB 0.914 29.452 28.738 -0.334 0.000 1.299 189 Q HN 0.901 nan 8.270 nan 0.000 0.428 190 H N 3.968 122.848 119.070 -0.318 0.000 2.848 190 H HA 0.180 4.735 4.556 -0.000 0.000 0.317 190 H C -0.465 174.822 175.328 -0.069 0.000 1.046 190 H CA 0.339 56.331 56.048 -0.093 0.000 1.470 190 H CB 0.907 30.692 29.762 0.038 0.000 1.483 190 H HN 0.518 nan 8.280 nan 0.000 0.548 191 V N 3.759 123.365 119.914 -0.512 0.000 3.134 191 V HA 0.016 4.136 4.120 -0.000 0.000 0.222 191 V C 0.993 176.719 176.094 -0.613 0.000 1.247 191 V CA 1.003 63.032 62.300 -0.452 0.000 1.281 191 V CB 0.500 32.206 31.823 -0.196 0.000 1.169 191 V HN 0.897 nan 8.190 nan 0.000 0.512 192 T N -1.471 112.880 114.554 -0.338 0.000 2.927 192 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 192 T C 0.131 174.931 174.700 0.166 0.000 1.040 192 T CA -0.140 61.894 62.100 -0.110 0.000 1.010 192 T CB 1.611 70.479 68.868 -0.001 0.000 1.177 192 T HN 1.706 nan 8.240 nan 0.000 0.546 193 G N 0.689 109.623 108.800 0.222 0.000 2.663 193 G HA2 0.114 4.073 3.960 -0.000 0.000 0.686 193 G HA3 0.114 4.073 3.960 -0.000 0.000 0.686 193 G C -0.631 174.518 174.900 0.416 0.000 1.246 193 G CA -0.359 44.926 45.100 0.308 0.000 0.795 193 G HN 1.186 nan 8.290 nan 0.000 0.627 194 E N 1.439 121.814 120.200 0.293 0.000 2.314 194 E HA 0.622 4.972 4.350 -0.000 0.000 0.262 194 E C 0.640 177.356 176.600 0.194 0.000 1.093 194 E CA -1.016 55.536 56.400 0.253 0.000 0.908 194 E CB 1.105 30.882 29.700 0.128 0.000 1.091 194 E HN 0.644 nan 8.360 nan 0.000 0.425 195 M N 1.931 121.535 119.600 0.006 0.000 2.242 195 M HA 0.061 4.541 4.480 -0.000 0.000 0.344 195 M C 0.380 176.548 176.300 -0.221 0.000 1.140 195 M CA -0.057 55.013 55.300 -0.383 0.000 1.160 195 M CB 0.794 33.101 32.600 -0.488 0.000 1.491 195 M HN 0.706 nan 8.290 nan 0.000 0.459 196 M N 1.737 121.174 119.600 -0.272 0.000 2.879 196 M HA 0.440 4.920 4.480 -0.000 0.000 0.241 196 M C 0.779 176.967 176.300 -0.187 0.000 1.523 196 M CA 0.581 55.778 55.300 -0.172 0.000 1.195 196 M CB 0.130 32.652 32.600 -0.129 0.000 1.277 196 M HN 0.774 nan 8.290 nan 0.000 0.557 197 G N -0.331 108.311 108.800 -0.264 0.000 2.333 197 G HA2 0.404 4.364 3.960 -0.000 0.000 0.288 197 G HA3 0.404 4.364 3.960 -0.000 0.000 0.288 197 G C -1.328 173.404 174.900 -0.281 0.000 1.286 197 G CA -0.434 44.531 45.100 -0.224 0.000 0.865 197 G HN 0.427 nan 8.290 nan 0.000 0.506 198 G N -1.327 107.348 108.800 -0.208 0.000 2.400 198 G HA2 0.580 4.540 3.960 -0.000 0.000 0.301 198 G HA3 0.580 4.540 3.960 -0.000 0.000 0.301 198 G C -0.916 173.877 174.900 -0.178 0.000 1.154 198 G CA -0.098 44.871 45.100 -0.218 0.000 0.852 198 G HN 1.140 nan 8.290 nan 0.000 0.511 199 H N 0.219 119.049 119.070 -0.400 0.000 3.181 199 H HA 0.576 5.131 4.556 -0.000 0.000 0.331 199 H C -0.120 175.094 175.328 -0.191 0.000 0.988 199 H CA -0.247 55.594 56.048 -0.344 0.000 1.449 199 H CB 1.021 30.461 29.762 -0.537 0.000 1.749 199 H HN 0.715 nan 8.280 nan 0.000 0.501 200 A N 4.442 127.045 122.820 -0.363 0.000 2.388 200 A HA 0.582 4.902 4.320 -0.000 0.000 0.257 200 A C -0.439 176.896 177.584 -0.415 0.000 1.095 200 A CA 0.121 51.998 52.037 -0.266 0.000 0.791 200 A CB -0.368 18.530 19.000 -0.169 0.000 1.029 200 A HN 0.682 nan 8.150 nan 0.000 0.489 201 I N -1.328 119.118 120.570 -0.206 0.000 3.352 201 I HA 0.688 4.858 4.170 -0.000 0.000 0.316 201 I C -0.384 175.667 176.117 -0.109 0.000 1.214 201 I CA -1.058 60.143 61.300 -0.166 0.000 0.934 201 I CB 1.800 39.796 38.000 -0.007 0.000 1.310 201 I HN 0.587 nan 8.210 nan 0.000 0.475 202 R N 1.642 122.074 120.500 -0.113 0.000 2.360 202 R HA 0.749 5.089 4.340 -0.000 0.000 0.318 202 R C -1.575 174.676 176.300 -0.081 0.000 0.950 202 R CA -0.539 55.514 56.100 -0.079 0.000 0.837 202 R CB 0.830 31.091 30.300 -0.065 0.000 1.165 202 R HN 0.749 nan 8.270 nan 0.000 0.458 203 I N 7.208 127.728 120.570 -0.083 0.000 2.304 203 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 203 I C 0.731 176.868 176.117 0.033 0.000 1.018 203 I CA -0.374 60.882 61.300 -0.072 0.000 1.260 203 I CB 1.310 39.176 38.000 -0.224 0.000 1.390 203 I HN 0.640 nan 8.210 nan 0.000 0.475 204 L N 3.705 124.994 121.223 0.110 0.000 3.229 204 L HA 0.852 5.192 4.340 -0.000 0.000 0.286 204 L C 0.204 177.168 176.870 0.157 0.000 1.239 204 L CA -0.242 54.680 54.840 0.136 0.000 1.035 204 L CB 0.466 42.610 42.059 0.142 0.000 1.408 204 L HN 0.683 nan 8.230 nan 0.000 0.593 205 G N -0.454 108.504 108.800 0.263 0.000 2.315 205 G HA2 0.395 4.355 3.960 -0.000 0.000 0.294 205 G HA3 0.395 4.355 3.960 -0.000 0.000 0.294 205 G C -2.572 172.600 174.900 0.454 0.000 1.300 205 G CA -0.162 45.066 45.100 0.213 0.000 0.843 205 G HN 0.523 nan 8.290 nan 0.000 0.527 206 W N -1.169 120.170 121.300 0.065 0.000 3.066 206 W HA 0.881 5.540 4.660 -0.000 0.000 0.330 206 W C -0.005 176.251 176.519 -0.439 0.000 1.253 206 W CA -0.749 56.486 57.345 -0.183 0.000 1.187 206 W CB 1.042 30.350 29.460 -0.254 0.000 1.434 206 W HN 1.738 nan 8.180 nan 0.000 0.572 207 G N -0.242 108.091 108.800 -0.778 0.000 2.554 207 G HA2 0.619 4.579 3.960 -0.000 0.000 0.306 207 G HA3 0.619 4.579 3.960 -0.000 0.000 0.306 207 G C -2.489 171.890 174.900 -0.870 0.000 1.320 207 G CA -0.755 43.840 45.100 -0.842 0.000 0.800 207 G HN 1.019 nan 8.290 nan 0.000 0.481 208 V N 0.120 119.848 119.914 -0.310 0.000 2.686 208 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 208 V C -0.854 175.361 176.094 0.202 0.000 1.065 208 V CA -0.565 61.718 62.300 -0.028 0.000 0.894 208 V CB 1.858 33.656 31.823 -0.041 0.000 1.004 208 V HN 0.831 nan 8.190 nan 0.000 0.424 209 E N 3.580 123.939 120.200 0.266 0.000 2.263 209 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 209 E C 0.007 176.666 176.600 0.099 0.000 0.884 209 E CA -0.514 55.998 56.400 0.188 0.000 0.766 209 E CB 1.110 30.921 29.700 0.185 0.000 1.196 209 E HN 0.714 nan 8.360 nan 0.000 0.416 210 N N 3.269 122.003 118.700 0.057 0.000 2.721 210 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 210 N C 0.449 175.975 175.510 0.027 0.000 1.072 210 N CA 1.885 54.954 53.050 0.031 0.000 0.710 210 N CB -1.271 37.229 38.487 0.021 0.000 0.993 210 N HN 0.932 nan 8.380 nan 0.000 0.547 211 G N -2.463 106.354 108.800 0.029 0.000 2.175 211 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 211 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 211 G C 0.156 175.063 174.900 0.012 0.000 0.979 211 G CA 0.834 45.941 45.100 0.012 0.000 0.663 211 G HN 0.760 nan 8.290 nan 0.000 0.533 212 T N 3.189 117.767 114.554 0.040 0.000 2.781 212 T HA 0.525 4.875 4.350 -0.000 0.000 0.305 212 T C -2.322 172.434 174.700 0.092 0.000 1.001 212 T CA -0.966 61.163 62.100 0.048 0.000 0.950 212 T CB 2.190 71.094 68.868 0.060 0.000 0.955 212 T HN 0.142 nan 8.240 nan 0.000 0.471 213 P HA 0.306 nan 4.420 nan 0.000 0.275 213 P C -1.064 176.213 177.300 -0.039 0.000 1.227 213 P CA -0.330 62.714 63.100 -0.093 0.000 0.781 213 P CB 0.293 31.884 31.700 -0.182 0.000 0.906 214 Y N -1.241 118.988 120.300 -0.120 0.000 2.677 214 Y HA 0.749 5.299 4.550 -0.000 0.000 0.334 214 Y C -1.526 174.290 175.900 -0.140 0.000 1.154 214 Y CA -1.574 56.469 58.100 -0.095 0.000 1.070 214 Y CB 0.825 39.315 38.460 0.050 0.000 1.294 214 Y HN 0.278 nan 8.280 nan 0.000 0.475 215 W N 2.078 123.570 121.300 0.321 0.000 2.573 215 W HA 0.616 5.276 4.660 -0.000 0.000 0.326 215 W C -1.178 175.501 176.519 0.266 0.000 1.049 215 W CA -0.915 56.555 57.345 0.208 0.000 1.220 215 W CB 2.078 31.588 29.460 0.084 0.000 1.373 215 W HN 0.541 nan 8.180 nan 0.000 0.507 216 L N 5.125 126.652 121.223 0.506 0.000 2.257 216 L HA 0.653 4.993 4.340 -0.000 0.000 0.290 216 L C -0.795 176.143 176.870 0.114 0.000 1.044 216 L CA -0.304 54.716 54.840 0.300 0.000 0.810 216 L CB 0.377 42.602 42.059 0.275 0.000 1.193 216 L HN 0.205 nan 8.230 nan 0.000 0.425 217 V N 4.122 123.953 119.914 -0.139 0.000 2.769 217 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 217 V C 0.059 176.033 176.094 -0.199 0.000 1.061 217 V CA -0.570 61.507 62.300 -0.373 0.000 0.931 217 V CB 1.604 32.780 31.823 -1.079 0.000 1.010 217 V HN 0.918 nan 8.190 nan 0.000 0.433 218 A N 2.627 125.351 122.820 -0.160 0.000 2.276 218 A HA 0.693 5.013 4.320 -0.000 0.000 0.316 218 A C -0.249 177.228 177.584 -0.177 0.000 1.229 218 A CA -0.424 51.414 52.037 -0.333 0.000 0.851 218 A CB 0.513 19.282 19.000 -0.385 0.000 1.165 218 A HN 0.750 nan 8.150 nan 0.000 0.513 219 N N 0.686 119.330 118.700 -0.094 0.000 2.476 219 N HA 0.420 5.160 4.740 -0.000 0.000 0.276 219 N C 0.219 175.565 175.510 -0.273 0.000 1.204 219 N CA 0.117 53.086 53.050 -0.135 0.000 0.974 219 N CB 1.500 39.843 38.487 -0.240 0.000 1.204 219 N HN 0.557 nan 8.380 nan 0.000 0.543 220 S N 0.285 115.762 115.700 -0.372 0.000 2.499 220 S HA 0.289 4.759 4.470 -0.000 0.000 0.238 220 S C -0.627 173.890 174.600 -0.139 0.000 1.205 220 S CA -0.726 57.341 58.200 -0.221 0.000 1.203 220 S CB -0.536 62.554 63.200 -0.183 0.000 0.954 220 S HN 0.513 nan 8.310 nan 0.000 0.484 221 W N 2.353 123.400 121.300 -0.422 0.000 2.764 221 W HA 0.515 5.175 4.660 -0.000 0.000 0.427 221 W C 0.734 177.114 176.519 -0.232 0.000 0.896 221 W CA -1.624 55.267 57.345 -0.757 0.000 2.307 221 W CB -1.480 27.429 29.460 -0.919 0.000 1.192 221 W HN 0.489 nan 8.180 nan 0.000 0.731 222 N N -0.106 118.641 118.700 0.079 0.000 6.832 222 N HA -0.250 4.490 4.740 -0.000 0.000 0.417 222 N C 1.226 176.854 175.510 0.196 0.000 0.938 222 N CA 2.024 55.160 53.050 0.143 0.000 1.317 222 N CB -0.732 37.870 38.487 0.192 0.000 0.820 222 N HN 0.146 nan 8.380 nan 0.000 0.305 223 T N -2.438 112.225 114.554 0.183 0.000 3.067 223 T HA 0.014 4.363 4.350 -0.000 0.000 0.257 223 T C 0.945 175.774 174.700 0.215 0.000 1.105 223 T CA 1.476 63.691 62.100 0.192 0.000 1.104 223 T CB -0.187 68.769 68.868 0.146 0.000 0.925 223 T HN 0.570 nan 8.240 nan 0.000 0.498 224 D N -0.801 119.733 120.400 0.224 0.000 2.325 224 D HA 0.084 4.724 4.640 -0.000 0.000 0.225 224 D C 0.046 176.500 176.300 0.256 0.000 1.096 224 D CA -0.688 53.427 54.000 0.192 0.000 0.844 224 D CB -0.552 40.338 40.800 0.151 0.000 0.925 224 D HN 0.677 nan 8.370 nan 0.000 0.513 225 W N 1.062 122.460 121.300 0.162 0.000 2.627 225 W HA 0.490 5.150 4.660 -0.000 0.000 0.339 225 W C 1.003 177.647 176.519 0.209 0.000 1.058 225 W CA 0.623 58.091 57.345 0.205 0.000 1.223 225 W CB 1.427 31.074 29.460 0.311 0.000 1.389 225 W HN 0.208 nan 8.180 nan 0.000 0.541 226 G N 3.387 111.593 108.800 -0.991 0.000 2.611 226 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.301 226 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.301 226 G C -0.426 174.395 174.900 -0.132 0.000 1.233 226 G CA 0.828 45.469 45.100 -0.765 0.000 0.993 226 G HN 0.810 nan 8.290 nan 0.000 0.553 227 D N 2.027 122.518 120.400 0.151 0.000 2.518 227 D HA 0.339 4.979 4.640 -0.000 0.000 0.230 227 D C 1.002 177.468 176.300 0.276 0.000 1.138 227 D CA 0.101 54.212 54.000 0.184 0.000 0.964 227 D CB -1.219 39.722 40.800 0.234 0.000 1.011 227 D HN 0.464 nan 8.370 nan 0.000 0.517 228 N N 2.861 121.689 118.700 0.213 0.000 2.708 228 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 228 N C 0.974 176.684 175.510 0.333 0.000 1.097 228 N CA 1.211 54.411 53.050 0.250 0.000 0.710 228 N CB -1.105 37.517 38.487 0.226 0.000 1.032 228 N HN 0.757 nan 8.380 nan 0.000 0.551 229 G N -2.055 106.952 108.800 0.347 0.000 2.194 229 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.236 229 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.236 229 G C -0.013 175.032 174.900 0.241 0.000 0.987 229 G CA 0.329 45.613 45.100 0.306 0.000 0.635 229 G HN 0.350 nan 8.290 nan 0.000 0.520 230 F N 0.365 120.508 119.950 0.322 0.000 2.497 230 F HA 0.839 5.366 4.527 -0.000 0.000 0.331 230 F C 0.420 176.450 175.800 0.384 0.000 1.060 230 F CA -0.827 57.339 58.000 0.276 0.000 0.989 230 F CB 1.360 40.440 39.000 0.132 0.000 1.245 230 F HN 0.232 nan 8.300 nan 0.000 0.486 231 F N -1.081 119.043 119.950 0.289 0.000 2.662 231 F HA 0.788 5.315 4.527 -0.000 0.000 0.312 231 F C -1.953 173.868 175.800 0.035 0.000 1.113 231 F CA -1.504 56.434 58.000 -0.103 0.000 0.951 231 F CB 1.637 40.334 39.000 -0.505 0.000 1.344 231 F HN 0.303 nan 8.300 nan 0.000 0.462 232 K N 2.719 123.204 120.400 0.140 0.000 2.378 232 K HA 0.750 5.070 4.320 -0.000 0.000 0.252 232 K C -1.706 175.107 176.600 0.354 0.000 0.931 232 K CA -0.763 55.603 56.287 0.131 0.000 0.794 232 K CB 3.098 35.489 32.500 -0.180 0.000 1.181 232 K HN 0.861 nan 8.250 nan 0.000 0.425 233 I N 2.567 123.374 120.570 0.394 0.000 2.647 233 I HA 0.258 4.428 4.170 -0.000 0.000 0.295 233 I C -0.924 175.413 176.117 0.367 0.000 1.078 233 I CA -1.555 60.025 61.300 0.466 0.000 1.048 233 I CB 1.651 39.942 38.000 0.484 0.000 1.239 233 I HN 0.635 nan 8.210 nan 0.000 0.421 234 L N 7.018 128.387 121.223 0.244 0.000 2.615 234 L HA 0.057 4.397 4.340 -0.000 0.000 0.284 234 L C -0.056 176.888 176.870 0.123 0.000 1.237 234 L CA 1.086 55.980 54.840 0.090 0.000 0.905 234 L CB 0.032 42.005 42.059 -0.144 0.000 1.149 234 L HN 0.715 nan 8.230 nan 0.000 0.499 235 R N 3.791 124.243 120.500 -0.079 0.000 2.778 235 R HA 0.661 5.001 4.340 -0.000 0.000 0.277 235 R C 0.563 176.770 176.300 -0.155 0.000 0.977 235 R CA 0.003 55.936 56.100 -0.278 0.000 0.950 235 R CB 1.470 31.105 30.300 -1.108 0.000 1.165 235 R HN 0.879 nan 8.270 nan 0.000 0.474 236 G N 1.396 110.176 108.800 -0.034 0.000 2.175 236 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 236 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 236 G C 0.427 175.355 174.900 0.047 0.000 0.982 236 G CA 0.366 45.455 45.100 -0.017 0.000 0.641 236 G HN 0.596 nan 8.290 nan 0.000 0.527 237 Q N -0.280 119.582 119.800 0.103 0.000 2.171 237 Q HA 0.248 4.588 4.340 -0.000 0.000 0.218 237 Q C 0.651 176.759 176.000 0.179 0.000 0.822 237 Q CA 0.284 56.161 55.803 0.125 0.000 0.987 237 Q CB 0.599 29.409 28.738 0.121 0.000 1.144 237 Q HN 0.405 nan 8.270 nan 0.000 0.494 238 D N 1.013 121.536 120.400 0.204 0.000 2.708 238 D HA -0.242 4.398 4.640 -0.000 0.000 0.236 238 D C -0.579 175.860 176.300 0.232 0.000 1.146 238 D CA 0.582 54.704 54.000 0.203 0.000 0.662 238 D CB -1.246 39.634 40.800 0.134 0.000 1.059 238 D HN 0.431 nan 8.370 nan 0.000 0.428 239 H N 0.067 119.255 119.070 0.196 0.000 3.026 239 H HA 0.193 4.749 4.556 -0.000 0.000 0.289 239 H C 1.143 176.633 175.328 0.271 0.000 1.022 239 H CA 1.137 57.313 56.048 0.213 0.000 1.477 239 H CB 0.163 30.050 29.762 0.209 0.000 1.510 239 H HN 0.478 nan 8.280 nan 0.000 0.535 240 C N 3.255 122.464 119.300 -0.150 0.000 4.392 240 C HA -0.209 4.251 4.460 -0.000 0.000 0.280 240 C C 1.567 176.662 174.990 0.174 0.000 1.381 240 C CA 1.029 60.082 59.018 0.058 0.000 1.871 240 C CB -2.086 25.819 27.740 0.274 0.000 1.323 240 C HN 1.251 nan 8.230 nan 0.000 0.772 241 G N -0.687 108.198 108.800 0.140 0.000 2.147 241 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.244 241 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.244 241 G C 0.421 175.405 174.900 0.141 0.000 1.005 241 G CA 0.428 45.602 45.100 0.125 0.000 0.713 241 G HN 0.975 nan 8.290 nan 0.000 0.515 242 I N 0.292 120.972 120.570 0.182 0.000 2.530 242 I HA 0.033 4.203 4.170 -0.000 0.000 0.257 242 I C 1.912 178.017 176.117 -0.020 0.000 1.179 242 I CA 2.207 63.575 61.300 0.112 0.000 1.440 242 I CB 0.028 38.121 38.000 0.155 0.000 1.087 242 I HN 0.437 nan 8.210 nan 0.000 0.440 243 E N -1.534 118.695 120.200 0.049 0.000 2.501 243 E HA 0.131 4.481 4.350 -0.000 0.000 0.201 243 E C 1.909 178.509 176.600 0.000 0.000 1.016 243 E CA 0.042 56.443 56.400 0.001 0.000 0.920 243 E CB 0.339 30.118 29.700 0.132 0.000 1.023 243 E HN 0.217 nan 8.360 nan 0.000 0.474 244 S N 0.604 116.313 115.700 0.015 0.000 2.458 244 S HA 0.046 4.516 4.470 -0.000 0.000 0.223 244 S C 0.630 175.226 174.600 -0.007 0.000 1.019 244 S CA 0.567 58.775 58.200 0.014 0.000 0.937 244 S CB 0.223 63.443 63.200 0.033 0.000 0.788 244 S HN 0.173 nan 8.310 nan 0.000 0.511 245 E N 1.241 121.428 120.200 -0.022 0.000 4.044 245 E HA 0.228 4.578 4.350 -0.000 0.000 0.216 245 E C -1.399 175.158 176.600 -0.072 0.000 1.104 245 E CA -0.151 56.230 56.400 -0.033 0.000 1.383 245 E CB 1.295 30.991 29.700 -0.007 0.000 1.195 245 E HN 0.062 nan 8.360 nan 0.000 0.442 246 V N 1.304 121.156 119.914 -0.104 0.000 2.498 246 V HA 0.324 4.444 4.120 -0.000 0.000 0.279 246 V C 0.250 176.224 176.094 -0.200 0.000 1.048 246 V CA -0.484 61.719 62.300 -0.162 0.000 0.967 246 V CB 1.217 32.932 31.823 -0.180 0.000 0.988 246 V HN 0.060 nan 8.190 nan 0.000 0.473 247 V N 2.890 122.606 119.914 -0.331 0.000 3.007 247 V HA 1.013 5.133 4.120 -0.000 0.000 0.311 247 V C 0.069 175.563 176.094 -1.000 0.000 1.120 247 V CA -0.144 61.813 62.300 -0.572 0.000 0.980 247 V CB 1.748 33.220 31.823 -0.586 0.000 1.033 247 V HN 1.180 nan 8.190 nan 0.000 0.429 248 A N 1.332 123.354 122.820 -1.331 0.000 2.524 248 A HA 1.080 5.399 4.320 -0.000 0.000 0.303 248 A C -0.320 176.303 177.584 -1.603 0.000 1.195 248 A CA -0.194 50.876 52.037 -1.612 0.000 0.651 248 A CB 1.597 20.158 19.000 -0.731 0.000 1.323 248 A HN 2.131 nan 8.150 nan 0.000 0.479 249 G N -1.069 107.265 108.800 -0.777 0.000 2.387 249 G HA2 0.546 4.506 3.960 -0.000 0.000 0.294 249 G HA3 0.546 4.506 3.960 -0.000 0.000 0.294 249 G C -1.795 173.375 174.900 0.451 0.000 1.509 249 G CA -0.546 44.508 45.100 -0.076 0.000 0.806 249 G HN 0.782 nan 8.290 nan 0.000 0.546 250 I N 1.907 122.800 120.570 0.539 0.000 2.377 250 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 250 I C -1.912 174.501 176.117 0.494 0.000 0.987 250 I CA -2.678 58.920 61.300 0.498 0.000 1.185 250 I CB 1.268 39.507 38.000 0.398 0.000 1.341 250 I HN 0.255 nan 8.210 nan 0.000 0.455 251 P HA 0.108 nan 4.420 nan 0.000 0.271 251 P C -0.416 176.990 177.300 0.176 0.000 1.244 251 P CA -0.466 62.876 63.100 0.403 0.000 0.793 251 P CB 0.989 32.962 31.700 0.454 0.000 0.984 252 R N 0.358 120.913 120.500 0.092 0.000 2.278 252 R HA 0.226 4.566 4.340 -0.000 0.000 0.322 252 R C -0.253 176.091 176.300 0.074 0.000 1.058 252 R CA -0.237 55.904 56.100 0.068 0.000 0.991 252 R CB -0.005 30.310 30.300 0.026 0.000 1.140 252 R HN 0.404 nan 8.270 nan 0.000 0.518 253 T N 3.758 118.340 114.554 0.046 0.000 2.891 253 T HA 0.025 4.374 4.350 -0.000 0.000 0.258 253 T C -0.410 174.304 174.700 0.023 0.000 0.942 253 T CA 0.560 62.683 62.100 0.038 0.000 1.200 253 T CB -0.222 68.653 68.868 0.012 0.000 0.922 253 T HN 0.435 nan 8.240 nan 0.000 0.585 254 D N 0.000 120.426 120.400 0.044 0.000 6.856 254 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 254 D CA 0.000 54.015 54.000 0.025 0.000 0.868 254 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683