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 1qyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT XXXXXXXXSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 R N 0.499 120.990 120.500 -0.015 0.000 2.560 2 R HA 0.561 4.907 4.340 0.010 0.000 0.270 2 R C -0.286 176.007 176.300 -0.012 0.000 1.074 2 R CA -0.264 55.812 56.100 -0.039 0.000 1.140 2 R CB 0.851 31.142 30.300 -0.014 0.000 1.073 2 R HN 0.694 nan 8.270 nan 0.000 0.527 3 T N 2.062 116.588 114.554 -0.047 0.000 2.752 3 T HA 0.118 4.474 4.350 0.010 0.000 0.295 3 T C -0.007 174.788 174.700 0.159 0.000 0.923 3 T CA -0.320 61.814 62.100 0.058 0.000 1.112 3 T CB 0.556 69.460 68.868 0.060 0.000 0.884 3 T HN 0.144 nan 8.240 nan 0.000 0.525 4 V N 5.531 125.536 119.914 0.153 0.000 2.432 4 V HA 0.277 4.403 4.120 0.010 0.000 0.271 4 V C 0.223 176.426 176.094 0.182 0.000 1.046 4 V CA -0.434 61.980 62.300 0.191 0.000 0.945 4 V CB 1.034 32.980 31.823 0.206 0.000 0.992 4 V HN 0.644 nan 8.190 nan 0.000 0.471 5 V N 6.680 126.704 119.914 0.184 0.000 2.540 5 V HA 0.528 4.654 4.120 0.010 0.000 0.302 5 V C -0.373 175.785 176.094 0.108 0.000 1.035 5 V CA -0.622 61.740 62.300 0.103 0.000 0.873 5 V CB 1.862 33.708 31.823 0.037 0.000 0.992 5 V HN 0.720 nan 8.190 nan 0.000 0.428 6 L N 6.134 127.359 121.223 0.004 0.000 2.349 6 L HA 0.709 5.055 4.340 0.010 0.000 0.278 6 L C -1.087 175.718 176.870 -0.108 0.000 0.996 6 L CA -0.234 54.583 54.840 -0.039 0.000 0.825 6 L CB 1.231 43.178 42.059 -0.187 0.000 1.243 6 L HN 0.590 nan 8.230 nan 0.000 0.412 7 I N 3.610 124.135 120.570 -0.075 0.000 2.474 7 I HA 0.434 4.610 4.170 0.010 0.000 0.294 7 I C 0.176 176.244 176.117 -0.081 0.000 1.005 7 I CA -0.530 60.711 61.300 -0.098 0.000 1.113 7 I CB 2.322 40.247 38.000 -0.125 0.000 1.289 7 I HN 0.583 nan 8.210 nan 0.000 0.436 8 T N 0.840 115.350 114.554 -0.074 0.000 2.928 8 T HA 0.609 4.965 4.350 0.010 0.000 0.284 8 T C 0.669 175.344 174.700 -0.042 0.000 1.008 8 T CA -0.162 61.910 62.100 -0.046 0.000 1.057 8 T CB 1.588 70.438 68.868 -0.029 0.000 1.018 8 T HN 1.150 nan 8.240 nan 0.000 0.493 9 G N 0.231 109.014 108.800 -0.028 0.000 2.326 9 G HA2 -0.203 3.763 3.960 0.010 0.000 0.286 9 G HA3 -0.203 3.763 3.960 0.010 0.000 0.286 9 G C 0.384 175.255 174.900 -0.049 0.000 1.096 9 G CA -0.201 44.884 45.100 -0.024 0.000 1.003 9 G HN 1.004 nan 8.290 nan 0.000 0.503 10 C N 0.838 120.098 119.300 -0.067 0.000 2.780 10 C HA 0.348 4.814 4.460 0.010 0.000 0.287 10 C C 2.585 177.509 174.990 -0.110 0.000 1.288 10 C CA 0.571 59.525 59.018 -0.107 0.000 1.713 10 C CB -0.959 26.697 27.740 -0.140 0.000 1.955 10 C HN 0.980 nan 8.230 nan 0.000 0.613 11 S N 0.974 116.633 115.700 -0.069 0.000 2.453 11 S HA 0.020 4.496 4.470 0.010 0.000 0.231 11 S C 0.724 175.289 174.600 -0.058 0.000 1.005 11 S CA 0.948 59.111 58.200 -0.060 0.000 0.949 11 S CB -0.146 63.038 63.200 -0.026 0.000 0.774 11 S HN 0.707 nan 8.310 nan 0.000 0.510 12 S N -1.605 114.070 115.700 -0.042 0.000 2.703 12 S HA 0.698 5.174 4.470 0.010 0.000 0.273 12 S C 0.483 175.102 174.600 0.031 0.000 1.178 12 S CA -0.503 57.689 58.200 -0.013 0.000 0.838 12 S CB 0.523 63.733 63.200 0.018 0.000 1.178 12 S HN 1.597 nan 8.310 nan 0.000 0.494 13 G N 0.962 109.833 108.800 0.117 0.000 2.574 13 G HA2 -0.257 3.709 3.960 0.010 0.000 0.282 13 G HA3 -0.257 3.709 3.960 0.010 0.000 0.282 13 G C 0.645 175.655 174.900 0.184 0.000 1.257 13 G CA 0.349 45.541 45.100 0.153 0.000 0.956 13 G HN 1.254 nan 8.290 nan 0.000 0.560 14 I N 1.395 122.007 120.570 0.070 0.000 2.163 14 I HA -0.138 4.038 4.170 0.010 0.000 0.243 14 I C 3.130 179.180 176.117 -0.111 0.000 1.085 14 I CA 2.182 63.471 61.300 -0.017 0.000 1.347 14 I CB -0.808 37.175 38.000 -0.027 0.000 1.044 14 I HN 0.681 nan 8.210 nan 0.000 0.408 15 G N 0.782 109.515 108.800 -0.112 0.000 2.418 15 G HA2 -0.256 3.710 3.960 0.010 0.000 0.217 15 G HA3 -0.256 3.710 3.960 0.010 0.000 0.217 15 G C 1.764 176.564 174.900 -0.167 0.000 1.158 15 G CA 0.697 45.696 45.100 -0.167 0.000 0.771 15 G HN 0.355 nan 8.290 nan 0.000 0.545 16 L N -0.555 120.587 121.223 -0.135 0.000 2.017 16 L HA -0.090 4.256 4.340 0.010 0.000 0.208 16 L C 2.803 179.503 176.870 -0.283 0.000 1.073 16 L CA 1.568 56.273 54.840 -0.225 0.000 0.745 16 L CB -0.326 41.577 42.059 -0.259 0.000 0.894 16 L HN 0.269 nan 8.230 nan 0.000 0.432 17 H N -0.888 118.095 119.070 -0.144 0.000 2.389 17 H HA -0.156 4.405 4.556 0.009 0.000 0.299 17 H C 2.119 177.340 175.328 -0.177 0.000 1.081 17 H CA 1.759 57.726 56.048 -0.135 0.000 1.345 17 H CB 0.065 29.770 29.762 -0.096 0.000 1.393 17 H HN 0.339 nan 8.280 nan 0.000 0.520 18 L N 1.165 122.299 121.223 -0.147 0.000 2.027 18 L HA -0.030 4.316 4.340 0.010 0.000 0.206 18 L C 2.614 179.339 176.870 -0.243 0.000 1.074 18 L CA 1.735 56.422 54.840 -0.256 0.000 0.745 18 L CB -0.813 40.964 42.059 -0.470 0.000 0.898 18 L HN 0.128 nan 8.230 nan 0.000 0.433 19 A N -0.549 122.129 122.820 -0.236 0.000 1.883 19 A HA -0.195 4.131 4.320 0.010 0.000 0.217 19 A C 2.257 179.717 177.584 -0.207 0.000 1.186 19 A CA 2.687 54.590 52.037 -0.225 0.000 0.624 19 A CB -1.383 17.476 19.000 -0.236 0.000 0.822 19 A HN 0.541 nan 8.150 nan 0.000 0.444 20 V N -2.230 117.562 119.914 -0.204 0.000 2.719 20 V HA -0.058 4.068 4.120 0.010 0.000 0.252 20 V C 2.326 178.353 176.094 -0.111 0.000 1.065 20 V CA 2.019 64.222 62.300 -0.163 0.000 1.086 20 V CB -0.951 30.769 31.823 -0.172 0.000 0.700 20 V HN 0.471 nan 8.190 nan 0.000 0.467 21 R N 1.158 121.590 120.500 -0.112 0.000 2.073 21 R HA 0.006 4.352 4.340 0.010 0.000 0.234 21 R C 2.014 178.247 176.300 -0.111 0.000 1.134 21 R CA 2.069 58.116 56.100 -0.087 0.000 0.952 21 R CB -1.038 29.206 30.300 -0.093 0.000 0.850 21 R HN 0.578 nan 8.270 nan 0.000 0.433 22 L N -0.292 120.809 121.223 -0.204 0.000 2.072 22 L HA 0.026 4.372 4.340 0.010 0.000 0.205 22 L C 2.507 179.347 176.870 -0.049 0.000 1.079 22 L CA 1.249 55.904 54.840 -0.308 0.000 0.752 22 L CB -0.604 41.138 42.059 -0.528 0.000 0.906 22 L HN 0.344 nan 8.230 nan 0.000 0.436 23 A N -0.108 122.678 122.820 -0.057 0.000 1.969 23 A HA -0.167 4.159 4.320 0.010 0.000 0.218 23 A C 2.385 179.989 177.584 0.034 0.000 1.169 23 A CA 1.749 53.788 52.037 0.003 0.000 0.635 23 A CB -0.511 18.457 19.000 -0.054 0.000 0.810 23 A HN 0.499 nan 8.150 nan 0.000 0.445 24 S N -0.472 115.237 115.700 0.015 0.000 2.593 24 S HA 0.066 4.543 4.470 0.010 0.000 0.217 24 S C 0.303 174.934 174.600 0.051 0.000 0.966 24 S CA 0.241 58.457 58.200 0.026 0.000 0.914 24 S CB -0.650 62.553 63.200 0.005 0.000 0.776 24 S HN 0.474 nan 8.310 nan 0.000 0.523 25 D N 3.259 123.716 120.400 0.096 0.000 2.583 25 D HA 0.106 4.752 4.640 0.010 0.000 0.232 25 D C -1.408 174.942 176.300 0.085 0.000 1.128 25 D CA -1.077 52.999 54.000 0.127 0.000 0.859 25 D CB 0.869 41.843 40.800 0.290 0.000 1.169 25 D HN 0.050 nan 8.370 nan 0.000 0.481 26 P HA -0.176 nan 4.420 nan 0.000 0.217 26 P C 1.091 178.406 177.300 0.025 0.000 1.148 26 P CA 1.193 64.315 63.100 0.036 0.000 0.828 26 P CB 0.001 31.719 31.700 0.029 0.000 0.783 27 S N -1.250 114.464 115.700 0.023 0.000 2.515 27 S HA -0.148 4.328 4.470 0.010 0.000 0.231 27 S C 1.072 175.653 174.600 -0.032 0.000 0.987 27 S CA 0.417 58.609 58.200 -0.013 0.000 0.936 27 S CB -1.127 62.049 63.200 -0.039 0.000 0.766 27 S HN 0.208 nan 8.310 nan 0.000 0.528 28 Q N 0.089 119.887 119.800 -0.003 0.000 2.481 28 Q HA -0.165 4.181 4.340 0.010 0.000 0.272 28 Q C 0.674 176.628 176.000 -0.077 0.000 1.157 28 Q CA 0.701 56.499 55.803 -0.008 0.000 0.935 28 Q CB -2.395 26.339 28.738 -0.007 0.000 1.338 28 Q HN 0.744 nan 8.270 nan 0.000 0.494 29 S N -0.943 114.632 115.700 -0.208 0.000 2.527 29 S HA 0.106 4.583 4.470 0.010 0.000 0.222 29 S C 0.199 174.502 174.600 -0.495 0.000 0.985 29 S CA 0.422 58.364 58.200 -0.429 0.000 0.921 29 S CB 0.185 62.930 63.200 -0.759 0.000 0.772 29 S HN 0.329 nan 8.310 nan 0.000 0.529 30 F N 1.708 121.654 119.950 -0.008 0.000 2.480 30 F HA 0.635 5.168 4.527 0.011 0.000 0.329 30 F C 0.001 175.786 175.800 -0.025 0.000 1.091 30 F CA -1.398 56.596 58.000 -0.011 0.000 0.972 30 F CB 1.220 40.209 39.000 -0.018 0.000 1.150 30 F HN -0.259 nan 8.300 nan 0.000 0.467 31 K N 2.293 122.790 120.400 0.162 0.000 2.307 31 K HA 0.675 5.001 4.320 0.010 0.000 0.263 31 K C -1.807 174.795 176.600 0.003 0.000 0.973 31 K CA -0.407 55.901 56.287 0.035 0.000 0.846 31 K CB 1.227 33.734 32.500 0.012 0.000 1.100 31 K HN 0.456 nan 8.250 nan 0.000 0.438 32 V N 5.765 125.622 119.914 -0.094 0.000 2.417 32 V HA 0.371 4.497 4.120 0.010 0.000 0.291 32 V C -0.990 174.971 176.094 -0.220 0.000 1.024 32 V CA -0.767 61.474 62.300 -0.097 0.000 0.861 32 V CB 0.963 32.723 31.823 -0.104 0.000 0.985 32 V HN 0.635 nan 8.190 nan 0.000 0.436 33 Y N 3.044 123.330 120.300 -0.023 0.000 2.504 33 Y HA 0.610 5.166 4.550 0.010 0.000 0.339 33 Y C 0.695 176.555 175.900 -0.066 0.000 0.974 33 Y CA -0.424 57.664 58.100 -0.021 0.000 1.232 33 Y CB 1.210 39.671 38.460 0.002 0.000 1.108 33 Y HN 0.701 nan 8.280 nan 0.000 0.509 34 A N 3.047 125.868 122.820 0.002 0.000 2.310 34 A HA 0.507 4.833 4.320 0.010 0.000 0.300 34 A C 0.368 177.939 177.584 -0.022 0.000 1.269 34 A CA -0.440 51.556 52.037 -0.069 0.000 0.909 34 A CB -0.231 18.655 19.000 -0.190 0.000 1.144 34 A HN 0.661 nan 8.150 nan 0.000 0.540 35 T N 0.617 115.162 114.554 -0.015 0.000 2.925 35 T HA 0.759 5.115 4.350 0.010 0.000 0.285 35 T C -0.533 174.160 174.700 -0.012 0.000 1.021 35 T CA -0.574 61.530 62.100 0.008 0.000 1.042 35 T CB 0.786 69.666 68.868 0.021 0.000 1.037 35 T HN 0.335 nan 8.240 nan 0.000 0.481 36 L N 1.811 123.038 121.223 0.006 0.000 2.409 36 L HA 0.590 4.936 4.340 0.010 0.000 0.262 36 L C 1.485 178.366 176.870 0.018 0.000 0.992 36 L CA -0.856 53.985 54.840 0.002 0.000 0.817 36 L CB 2.072 44.131 42.059 -0.000 0.000 1.350 36 L HN 0.730 nan 8.230 nan 0.000 0.411 37 R N 0.214 120.724 120.500 0.017 0.000 2.092 37 R HA 0.006 4.352 4.340 0.010 0.000 0.231 37 R C -0.627 175.688 176.300 0.026 0.000 1.119 37 R CA 1.182 57.296 56.100 0.023 0.000 0.970 37 R CB 0.318 30.631 30.300 0.021 0.000 0.864 37 R HN 0.642 nan 8.270 nan 0.000 0.440 38 D N 0.380 120.795 120.400 0.025 0.000 2.505 38 D HA 0.108 4.754 4.640 0.010 0.000 0.250 38 D C 0.580 176.901 176.300 0.035 0.000 1.164 38 D CA -0.266 53.751 54.000 0.029 0.000 0.870 38 D CB 1.897 42.712 40.800 0.026 0.000 1.160 38 D HN 0.063 nan 8.370 nan 0.000 0.549 39 L N 1.893 123.143 121.223 0.045 0.000 2.349 39 L HA -0.212 4.134 4.340 0.010 0.000 0.220 39 L C 2.428 179.336 176.870 0.064 0.000 1.130 39 L CA 1.160 56.038 54.840 0.063 0.000 0.791 39 L CB -0.277 41.827 42.059 0.074 0.000 0.918 39 L HN 0.322 nan 8.230 nan 0.000 0.444 40 K N -0.253 120.176 120.400 0.048 0.000 2.360 40 K HA -0.137 4.189 4.320 0.010 0.000 0.201 40 K C 1.506 178.133 176.600 0.046 0.000 1.046 40 K CA 1.613 57.927 56.287 0.045 0.000 0.945 40 K CB -0.544 31.976 32.500 0.033 0.000 0.750 40 K HN 0.316 nan 8.250 nan 0.000 0.464 41 T N -1.134 113.444 114.554 0.039 0.000 3.144 41 T HA 0.010 4.366 4.350 0.010 0.000 0.249 41 T C 1.505 176.222 174.700 0.029 0.000 1.089 41 T CA -0.112 62.005 62.100 0.029 0.000 0.989 41 T CB 0.097 68.974 68.868 0.014 0.000 0.992 41 T HN 0.541 nan 8.240 nan 0.000 0.540 42 Q N 0.542 120.380 119.800 0.063 0.000 2.482 42 Q HA 0.206 4.552 4.340 0.010 0.000 0.209 42 Q C 2.088 178.159 176.000 0.119 0.000 0.961 42 Q CA 0.638 56.481 55.803 0.067 0.000 0.945 42 Q CB -0.584 28.264 28.738 0.183 0.000 1.012 42 Q HN 0.497 nan 8.270 nan 0.000 0.515 43 G N 1.921 110.796 108.800 0.125 0.000 2.418 43 G HA2 -0.232 3.734 3.960 0.010 0.000 0.217 43 G HA3 -0.232 3.734 3.960 0.010 0.000 0.217 43 G C 1.578 176.528 174.900 0.084 0.000 1.158 43 G CA 0.438 45.625 45.100 0.145 0.000 0.771 43 G HN 0.267 nan 8.290 nan 0.000 0.545 44 R N -0.601 119.907 120.500 0.014 0.000 2.096 44 R HA -0.003 4.343 4.340 0.010 0.000 0.235 44 R C 2.481 178.723 176.300 -0.097 0.000 1.127 44 R CA 1.079 57.161 56.100 -0.030 0.000 0.968 44 R CB -0.457 29.816 30.300 -0.044 0.000 0.861 44 R HN 0.392 nan 8.270 nan 0.000 0.440 45 L N -0.218 120.906 121.223 -0.166 0.000 2.017 45 L HA -0.120 4.226 4.340 0.010 0.000 0.208 45 L C 1.681 178.344 176.870 -0.345 0.000 1.073 45 L CA 1.732 56.375 54.840 -0.327 0.000 0.745 45 L CB -0.465 41.313 42.059 -0.469 0.000 0.894 45 L HN 0.156 nan 8.230 nan 0.000 0.432 46 W N 0.213 121.482 121.300 -0.051 0.000 2.402 46 W HA -0.140 4.527 4.660 0.012 0.000 0.286 46 W C 2.642 179.136 176.519 -0.041 0.000 1.221 46 W CA 1.203 58.523 57.345 -0.042 0.000 1.257 46 W CB -0.127 29.315 29.460 -0.030 0.000 1.120 46 W HN 0.293 nan 8.180 nan 0.000 0.551 47 E N 0.571 120.858 120.200 0.144 0.000 2.110 47 E HA -0.213 4.143 4.350 0.010 0.000 0.193 47 E C 2.234 178.848 176.600 0.023 0.000 0.988 47 E CA 1.408 57.853 56.400 0.076 0.000 0.804 47 E CB -0.178 29.548 29.700 0.043 0.000 0.745 47 E HN 0.199 nan 8.360 nan 0.000 0.458 48 A N 1.085 123.880 122.820 -0.041 0.000 1.929 48 A HA 0.009 4.335 4.320 0.010 0.000 0.216 48 A C 2.349 179.897 177.584 -0.061 0.000 1.176 48 A CA 1.461 53.449 52.037 -0.081 0.000 0.628 48 A CB -0.541 18.346 19.000 -0.189 0.000 0.816 48 A HN 0.388 nan 8.150 nan 0.000 0.444 49 A N 0.044 122.828 122.820 -0.059 0.000 1.902 49 A HA -0.150 4.176 4.320 0.010 0.000 0.217 49 A C 2.184 179.802 177.584 0.057 0.000 1.181 49 A CA 2.028 54.053 52.037 -0.021 0.000 0.623 49 A CB -0.425 18.565 19.000 -0.016 0.000 0.818 49 A HN 0.481 nan 8.150 nan 0.000 0.443 50 R N 0.057 120.615 120.500 0.097 0.000 2.092 50 R HA 0.010 4.356 4.340 0.010 0.000 0.231 50 R C 2.069 178.394 176.300 0.042 0.000 1.119 50 R CA 1.749 57.897 56.100 0.080 0.000 0.970 50 R CB -0.651 29.699 30.300 0.083 0.000 0.864 50 R HN 0.380 nan 8.270 nan 0.000 0.440 51 A N 0.043 122.879 122.820 0.027 0.000 2.015 51 A HA -0.009 4.317 4.320 0.010 0.000 0.219 51 A C 1.858 179.449 177.584 0.011 0.000 1.163 51 A CA 1.098 53.144 52.037 0.015 0.000 0.646 51 A CB -0.276 18.729 19.000 0.008 0.000 0.806 51 A HN 0.363 nan 8.150 nan 0.000 0.448 52 L N -1.396 119.831 121.223 0.007 0.000 2.628 52 L HA 0.314 4.660 4.340 0.010 0.000 0.229 52 L C 1.203 178.081 176.870 0.014 0.000 1.137 52 L CA 0.266 55.109 54.840 0.006 0.000 0.909 52 L CB -0.106 41.949 42.059 -0.007 0.000 1.137 52 L HN 0.462 nan 8.230 nan 0.000 0.470 53 A N -0.561 122.273 122.820 0.022 0.000 2.610 53 A HA -0.225 4.102 4.320 0.010 0.000 0.299 53 A C 0.532 178.135 177.584 0.033 0.000 1.487 53 A CA 0.223 52.278 52.037 0.029 0.000 0.743 53 A CB -2.751 16.262 19.000 0.022 0.000 1.070 53 A HN 0.431 nan 8.150 nan 0.000 0.439 54 C N 1.248 120.572 119.300 0.040 0.000 2.648 54 C HA 0.448 4.914 4.460 0.010 0.000 0.419 54 C C -0.936 174.086 174.990 0.053 0.000 1.352 54 C CA -0.408 58.634 59.018 0.040 0.000 1.816 54 C CB -0.344 27.417 27.740 0.035 0.000 2.598 54 C HN 0.700 nan 8.230 nan 0.000 0.598 55 P HA 0.171 nan 4.420 nan 0.000 0.268 55 P C -2.504 174.822 177.300 0.045 0.000 1.208 55 P CA -0.921 62.200 63.100 0.035 0.000 0.777 55 P CB -0.373 31.342 31.700 0.026 0.000 0.875 56 P HA 0.061 nan 4.420 nan 0.000 0.264 56 P C 0.999 178.315 177.300 0.027 0.000 1.193 56 P CA 1.348 64.466 63.100 0.031 0.000 0.763 56 P CB -0.061 31.645 31.700 0.010 0.000 0.810 57 G N 2.636 111.456 108.800 0.033 0.000 2.179 57 G HA2 -0.311 3.655 3.960 0.010 0.000 0.260 57 G HA3 -0.311 3.655 3.960 0.010 0.000 0.260 57 G C 1.152 176.049 174.900 -0.004 0.000 0.977 57 G CA 0.575 45.682 45.100 0.012 0.000 0.641 57 G HN 0.596 nan 8.290 nan 0.000 0.533 58 S N -1.497 114.211 115.700 0.014 0.000 2.470 58 S HA 0.552 5.028 4.470 0.010 0.000 0.225 58 S C 0.596 175.172 174.600 -0.039 0.000 1.006 58 S CA 1.121 59.320 58.200 -0.000 0.000 0.934 58 S CB 0.505 63.719 63.200 0.024 0.000 0.778 58 S HN 1.167 nan 8.310 nan 0.000 0.517 59 L N 1.869 123.081 121.223 -0.019 0.000 2.438 59 L HA 0.650 4.996 4.340 0.010 0.000 0.270 59 L C -1.630 175.267 176.870 0.045 0.000 0.972 59 L CA -0.283 54.521 54.840 -0.060 0.000 0.831 59 L CB 2.003 44.000 42.059 -0.104 0.000 1.273 59 L HN 0.004 nan 8.230 nan 0.000 0.405 60 E N 2.171 122.326 120.200 -0.075 0.000 2.317 60 E HA 0.614 4.970 4.350 0.010 0.000 0.270 60 E C -0.951 175.691 176.600 0.070 0.000 0.885 60 E CA -0.553 55.883 56.400 0.059 0.000 0.760 60 E CB 2.172 31.825 29.700 -0.078 0.000 1.227 60 E HN 0.614 nan 8.360 nan 0.000 0.434 61 T N -0.432 114.243 114.554 0.203 0.000 2.855 61 T HA 0.792 5.148 4.350 0.010 0.000 0.281 61 T C 0.153 174.957 174.700 0.173 0.000 1.007 61 T CA -0.761 61.426 62.100 0.143 0.000 1.009 61 T CB 0.761 69.735 68.868 0.177 0.000 0.983 61 T HN 0.246 nan 8.240 nan 0.000 0.455 62 L N 1.534 122.841 121.223 0.140 0.000 2.370 62 L HA 0.524 4.871 4.340 0.010 0.000 0.266 62 L C 0.030 176.951 176.870 0.086 0.000 1.002 62 L CA -1.126 53.791 54.840 0.127 0.000 0.818 62 L CB 2.459 44.598 42.059 0.134 0.000 1.325 62 L HN 0.686 nan 8.230 nan 0.000 0.418 63 Q N 2.810 122.654 119.800 0.074 0.000 2.286 63 Q HA 0.565 4.911 4.340 0.010 0.000 0.257 63 Q C -1.393 174.637 176.000 0.051 0.000 0.941 63 Q CA -0.222 55.615 55.803 0.056 0.000 0.912 63 Q CB 1.366 30.134 28.738 0.051 0.000 1.192 63 Q HN 0.540 nan 8.270 nan 0.000 0.410 64 L N 4.271 125.520 121.223 0.043 0.000 2.596 64 L HA 0.329 4.675 4.340 0.010 0.000 0.265 64 L C -1.880 175.011 176.870 0.036 0.000 0.962 64 L CA -0.580 54.286 54.840 0.044 0.000 0.891 64 L CB 1.759 43.847 42.059 0.048 0.000 1.248 64 L HN 0.645 nan 8.230 nan 0.000 0.410 65 D N 3.427 123.848 120.400 0.035 0.000 2.373 65 D HA 0.215 4.861 4.640 0.010 0.000 0.227 65 D C 1.007 177.327 176.300 0.033 0.000 1.091 65 D CA -0.470 53.548 54.000 0.030 0.000 0.840 65 D CB 1.889 42.706 40.800 0.027 0.000 1.060 65 D HN 0.344 nan 8.370 nan 0.000 0.502 66 V N 2.511 122.445 119.914 0.032 0.000 3.241 66 V HA -0.009 4.118 4.120 0.010 0.000 0.269 66 V C 1.675 177.787 176.094 0.031 0.000 1.151 66 V CA 0.815 63.136 62.300 0.036 0.000 1.158 66 V CB -0.767 31.077 31.823 0.034 0.000 0.764 66 V HN 0.437 nan 8.190 nan 0.000 0.508 67 R N 0.939 121.455 120.500 0.027 0.000 2.276 67 R HA 0.110 4.456 4.340 0.010 0.000 0.203 67 R C 0.360 176.672 176.300 0.021 0.000 1.017 67 R CA 0.873 56.986 56.100 0.023 0.000 1.010 67 R CB -0.043 30.270 30.300 0.022 0.000 0.900 67 R HN 0.592 nan 8.270 nan 0.000 0.469 68 D N -0.343 120.071 120.400 0.023 0.000 2.505 68 D HA 0.048 4.694 4.640 0.010 0.000 0.250 68 D C 0.641 176.952 176.300 0.020 0.000 1.164 68 D CA -0.391 53.620 54.000 0.019 0.000 0.870 68 D CB 1.499 42.310 40.800 0.018 0.000 1.160 68 D HN -0.042 nan 8.370 nan 0.000 0.549 69 S N 3.475 119.183 115.700 0.014 0.000 2.442 69 S HA -0.168 4.308 4.470 0.010 0.000 0.236 69 S C 1.484 176.086 174.600 0.003 0.000 1.007 69 S CA 0.702 58.907 58.200 0.009 0.000 0.965 69 S CB -0.056 63.145 63.200 0.002 0.000 0.773 69 S HN 0.489 nan 8.310 nan 0.000 0.504 70 K N 1.158 121.561 120.400 0.004 0.000 2.103 70 K HA 0.039 4.365 4.320 0.010 0.000 0.204 70 K C 2.545 179.150 176.600 0.007 0.000 1.052 70 K CA 1.152 57.440 56.287 0.001 0.000 0.945 70 K CB -0.362 32.140 32.500 0.002 0.000 0.722 70 K HN 0.419 nan 8.250 nan 0.000 0.443 71 S N 0.691 116.401 115.700 0.017 0.000 2.383 71 S HA -0.091 4.385 4.470 0.010 0.000 0.227 71 S C 2.009 176.631 174.600 0.037 0.000 1.026 71 S CA 0.821 59.036 58.200 0.026 0.000 0.981 71 S CB -0.108 63.110 63.200 0.029 0.000 0.818 71 S HN 0.053 nan 8.310 nan 0.000 0.472 72 V N 2.062 122.001 119.914 0.042 0.000 2.270 72 V HA -0.102 4.024 4.120 0.010 0.000 0.245 72 V C 2.928 179.041 176.094 0.032 0.000 1.043 72 V CA 1.799 64.142 62.300 0.071 0.000 1.014 72 V CB -1.367 30.502 31.823 0.077 0.000 0.645 72 V HN 0.610 nan 8.190 nan 0.000 0.447 73 A N -0.077 122.733 122.820 -0.017 0.000 1.902 73 A HA -0.107 4.219 4.320 0.010 0.000 0.217 73 A C 2.365 179.923 177.584 -0.043 0.000 1.181 73 A CA 2.083 54.083 52.037 -0.062 0.000 0.623 73 A CB -0.737 18.230 19.000 -0.056 0.000 0.818 73 A HN 0.582 nan 8.150 nan 0.000 0.443 74 A N -0.481 122.332 122.820 -0.012 0.000 2.014 74 A HA 0.280 4.606 4.320 0.010 0.000 0.218 74 A C 2.388 179.976 177.584 0.007 0.000 1.163 74 A CA 1.697 53.732 52.037 -0.004 0.000 0.652 74 A CB -0.710 18.295 19.000 0.008 0.000 0.808 74 A HN 0.947 nan 8.150 nan 0.000 0.449 75 A N -0.247 122.591 122.820 0.029 0.000 1.929 75 A HA -0.068 4.258 4.320 0.010 0.000 0.216 75 A C 2.207 179.812 177.584 0.035 0.000 1.176 75 A CA 1.373 53.437 52.037 0.045 0.000 0.628 75 A CB -0.449 18.598 19.000 0.078 0.000 0.816 75 A HN 0.520 nan 8.150 nan 0.000 0.444 76 R N -0.340 120.188 120.500 0.046 0.000 2.081 76 R HA -0.183 4.163 4.340 0.010 0.000 0.235 76 R C 1.746 178.000 176.300 -0.076 0.000 1.131 76 R CA 1.826 57.912 56.100 -0.023 0.000 0.960 76 R CB -0.183 29.907 30.300 -0.350 0.000 0.856 76 R HN 0.406 nan 8.270 nan 0.000 0.436 77 E N 0.076 120.236 120.200 -0.067 0.000 2.204 77 E HA -0.086 4.270 4.350 0.010 0.000 0.194 77 E C 1.711 178.287 176.600 -0.039 0.000 0.989 77 E CA 0.867 57.235 56.400 -0.053 0.000 0.824 77 E CB 0.064 29.740 29.700 -0.039 0.000 0.756 77 E HN 0.209 nan 8.360 nan 0.000 0.477 78 R N 0.036 120.512 120.500 -0.040 0.000 2.323 78 R HA 0.069 4.415 4.340 0.010 0.000 0.198 78 R C -0.025 176.220 176.300 -0.093 0.000 0.988 78 R CA 0.110 56.197 56.100 -0.021 0.000 1.041 78 R CB 0.012 30.326 30.300 0.024 0.000 0.926 78 R HN 0.012 nan 8.270 nan 0.000 0.476 79 V N 3.092 122.872 119.914 -0.223 0.000 2.341 79 V HA -0.046 4.080 4.120 0.010 0.000 0.248 79 V C 1.846 177.909 176.094 -0.052 0.000 1.107 79 V CA 0.423 62.492 62.300 -0.386 0.000 1.069 79 V CB 0.459 32.060 31.823 -0.370 0.000 1.177 79 V HN 0.382 nan 8.190 nan 0.000 0.492 80 T N 1.415 116.030 114.554 0.101 0.000 2.803 80 T HA -0.208 4.148 4.350 0.010 0.000 0.269 80 T C 1.341 176.100 174.700 0.098 0.000 1.052 80 T CA 1.404 63.571 62.100 0.112 0.000 1.136 80 T CB -0.136 68.819 68.868 0.145 0.000 0.864 80 T HN 0.581 nan 8.240 nan 0.000 0.467 81 E N 1.462 121.739 120.200 0.129 0.000 2.338 81 E HA 0.273 4.630 4.350 0.010 0.000 0.197 81 E C 1.733 178.372 176.600 0.066 0.000 1.007 81 E CA 0.674 57.135 56.400 0.101 0.000 0.849 81 E CB -0.866 28.912 29.700 0.130 0.000 0.774 81 E HN 0.708 nan 8.360 nan 0.000 0.506 82 G N 1.177 110.005 108.800 0.046 0.000 2.160 82 G HA2 -0.374 3.592 3.960 0.010 0.000 0.251 82 G HA3 -0.374 3.592 3.960 0.010 0.000 0.251 82 G C 0.056 174.980 174.900 0.040 0.000 1.008 82 G CA 0.613 45.730 45.100 0.028 0.000 0.724 82 G HN 0.416 nan 8.290 nan 0.000 0.514 83 R N -2.533 118.006 120.500 0.064 0.000 2.663 83 R HA 0.712 5.058 4.340 0.010 0.000 0.267 83 R C -1.755 174.613 176.300 0.114 0.000 1.038 83 R CA -1.054 55.096 56.100 0.083 0.000 0.886 83 R CB 1.479 31.824 30.300 0.075 0.000 1.249 83 R HN 0.416 nan 8.270 nan 0.000 0.463 84 V N 2.438 122.433 119.914 0.137 0.000 2.447 84 V HA 0.196 4.322 4.120 0.010 0.000 0.292 84 V C -0.279 175.880 176.094 0.107 0.000 1.021 84 V CA -0.535 61.842 62.300 0.128 0.000 0.850 84 V CB 1.617 33.519 31.823 0.132 0.000 1.005 84 V HN 0.911 nan 8.190 nan 0.000 0.426 85 D N 2.805 123.267 120.400 0.104 0.000 2.162 85 D HA 0.024 4.670 4.640 0.010 0.000 0.203 85 D C 0.374 176.729 176.300 0.092 0.000 0.967 85 D CA 1.363 55.423 54.000 0.100 0.000 0.840 85 D CB 0.925 41.790 40.800 0.109 0.000 0.972 85 D HN 0.341 nan 8.370 nan 0.000 0.482 86 V N 1.943 121.904 119.914 0.079 0.000 2.482 86 V HA 0.244 4.370 4.120 0.010 0.000 0.295 86 V C -0.735 175.353 176.094 -0.010 0.000 1.026 86 V CA -0.887 61.445 62.300 0.054 0.000 0.856 86 V CB 2.412 34.279 31.823 0.072 0.000 1.001 86 V HN -0.053 nan 8.190 nan 0.000 0.424 87 L N 6.809 128.007 121.223 -0.041 0.000 2.296 87 L HA 0.748 5.094 4.340 0.010 0.000 0.286 87 L C -0.579 176.248 176.870 -0.071 0.000 1.023 87 L CA 0.012 54.773 54.840 -0.133 0.000 0.812 87 L CB 1.764 43.706 42.059 -0.195 0.000 1.223 87 L HN 0.435 nan 8.230 nan 0.000 0.421 88 V N 4.978 124.845 119.914 -0.078 0.000 2.326 88 V HA 0.258 4.384 4.120 0.010 0.000 0.281 88 V C -0.374 175.704 176.094 -0.027 0.000 1.015 88 V CA -0.521 61.771 62.300 -0.012 0.000 0.823 88 V CB 0.976 32.786 31.823 -0.020 0.000 1.009 88 V HN 0.870 nan 8.190 nan 0.000 0.436 89 C N 4.584 123.887 119.300 0.006 0.000 2.192 89 C HA 0.293 4.760 4.460 0.010 0.000 0.337 89 C C 1.516 176.531 174.990 0.042 0.000 1.103 89 C CA -0.265 58.756 59.018 0.004 0.000 1.581 89 C CB -1.144 26.599 27.740 0.004 0.000 2.070 89 C HN 1.001 nan 8.230 nan 0.000 0.485 90 N N 1.480 120.196 118.700 0.028 0.000 2.266 90 N HA 0.149 4.895 4.740 0.010 0.000 0.217 90 N C 0.754 176.284 175.510 0.034 0.000 1.211 90 N CA 0.128 53.204 53.050 0.044 0.000 0.881 90 N CB 0.144 38.628 38.487 -0.006 0.000 1.153 90 N HN 0.660 nan 8.380 nan 0.000 0.489 91 A N 0.165 122.996 122.820 0.019 0.000 2.584 91 A HA 0.492 4.818 4.320 0.010 0.000 0.239 91 A C 0.615 178.226 177.584 0.045 0.000 1.043 91 A CA 0.885 52.937 52.037 0.025 0.000 0.756 91 A CB -0.623 18.388 19.000 0.019 0.000 0.963 91 A HN 0.441 nan 8.150 nan 0.000 0.511 92 G N 0.604 109.440 108.800 0.059 0.000 2.632 92 G HA2 0.529 4.495 3.960 0.010 0.000 0.292 92 G HA3 0.529 4.495 3.960 0.010 0.000 0.292 92 G C -1.365 173.597 174.900 0.103 0.000 1.465 92 G CA -0.801 44.351 45.100 0.087 0.000 0.824 92 G HN 0.731 nan 8.290 nan 0.000 0.509 93 L N 0.419 121.720 121.223 0.130 0.000 2.354 93 L HA 0.784 5.130 4.340 0.010 0.000 0.269 93 L C 0.883 177.886 176.870 0.221 0.000 1.005 93 L CA -0.930 53.989 54.840 0.132 0.000 0.819 93 L CB 2.280 44.401 42.059 0.103 0.000 1.311 93 L HN 0.767 nan 8.230 nan 0.000 0.423 94 G N 1.351 110.223 108.800 0.120 0.000 2.491 94 G HA2 0.681 4.648 3.960 0.010 0.000 0.327 94 G HA3 0.681 4.648 3.960 0.010 0.000 0.327 94 G C -1.674 173.269 174.900 0.072 0.000 1.189 94 G CA -0.357 44.763 45.100 0.033 0.000 0.956 94 G HN 0.343 nan 8.290 nan 0.000 0.491 95 L N -0.101 121.157 121.223 0.057 0.000 2.639 95 L HA 0.608 4.954 4.340 0.010 0.000 0.264 95 L C -1.731 175.173 176.870 0.057 0.000 0.948 95 L CA -0.587 54.294 54.840 0.070 0.000 0.912 95 L CB 1.872 43.990 42.059 0.098 0.000 1.294 95 L HN 0.486 nan 8.230 nan 0.000 0.412 96 L N 4.616 125.872 121.223 0.056 0.000 2.385 96 L HA 1.061 5.407 4.340 0.010 0.000 0.273 96 L C -0.125 176.772 176.870 0.044 0.000 0.990 96 L CA 0.616 55.513 54.840 0.094 0.000 0.821 96 L CB 1.809 43.965 42.059 0.162 0.000 1.279 96 L HN 0.808 nan 8.230 nan 0.000 0.412 97 G N 3.523 112.260 108.800 -0.106 0.000 2.350 97 G HA2 0.203 4.169 3.960 0.010 0.000 0.304 97 G HA3 0.203 4.169 3.960 0.010 0.000 0.304 97 G C -3.340 171.416 174.900 -0.240 0.000 1.421 97 G CA -0.943 43.839 45.100 -0.531 0.000 0.934 97 G HN 0.390 nan 8.290 nan 0.000 0.632 98 P HA 0.172 nan 4.420 nan 0.000 0.262 98 P C 1.283 178.566 177.300 -0.029 0.000 1.182 98 P CA -0.363 62.755 63.100 0.030 0.000 0.761 98 P CB 0.859 32.572 31.700 0.021 0.000 0.795 99 L N 4.629 125.829 121.223 -0.039 0.000 2.043 99 L HA -0.233 4.113 4.340 0.010 0.000 0.212 99 L C 2.013 178.871 176.870 -0.021 0.000 1.075 99 L CA 1.940 56.757 54.840 -0.037 0.000 0.752 99 L CB -0.843 41.185 42.059 -0.052 0.000 0.891 99 L HN 0.441 nan 8.230 nan 0.000 0.432 100 E N -0.613 119.581 120.200 -0.010 0.000 2.418 100 E HA -0.092 4.264 4.350 0.010 0.000 0.197 100 E C 1.671 178.274 176.600 0.005 0.000 1.026 100 E CA 0.970 57.370 56.400 -0.000 0.000 0.862 100 E CB -0.335 29.370 29.700 0.009 0.000 0.799 100 E HN 0.554 nan 8.360 nan 0.000 0.518 101 A N 1.167 123.986 122.820 -0.001 0.000 2.238 101 A HA 0.249 4.575 4.320 0.010 0.000 0.210 101 A C 1.197 178.780 177.584 -0.002 0.000 1.179 101 A CA -0.293 51.745 52.037 0.002 0.000 0.827 101 A CB -0.141 18.855 19.000 -0.007 0.000 0.856 101 A HN 0.148 nan 8.150 nan 0.000 0.488 102 L N 0.659 121.877 121.223 -0.007 0.000 2.349 102 L HA 0.448 4.794 4.340 0.010 0.000 0.275 102 L C 1.014 177.888 176.870 0.007 0.000 1.115 102 L CA -0.565 54.275 54.840 0.001 0.000 0.820 102 L CB 0.869 42.928 42.059 -0.000 0.000 1.135 102 L HN 0.268 nan 8.230 nan 0.000 0.445 103 G N 0.964 109.771 108.800 0.012 0.000 2.483 103 G HA2 0.072 4.038 3.960 0.010 0.000 0.248 103 G HA3 0.072 4.038 3.960 0.010 0.000 0.248 103 G C 0.626 175.533 174.900 0.011 0.000 1.248 103 G CA -0.340 44.767 45.100 0.012 0.000 0.838 103 G HN 0.902 nan 8.290 nan 0.000 0.566 104 E N 0.597 120.802 120.200 0.009 0.000 2.085 104 E HA -0.183 4.173 4.350 0.010 0.000 0.194 104 E C 1.376 177.982 176.600 0.011 0.000 0.994 104 E CA 1.608 58.012 56.400 0.008 0.000 0.801 104 E CB 0.094 29.798 29.700 0.006 0.000 0.743 104 E HN 0.527 nan 8.360 nan 0.000 0.453 105 D N 0.174 120.582 120.400 0.012 0.000 2.117 105 D HA -0.146 4.500 4.640 0.010 0.000 0.197 105 D C 1.840 178.151 176.300 0.018 0.000 0.987 105 D CA 1.373 55.382 54.000 0.014 0.000 0.829 105 D CB -0.398 40.411 40.800 0.015 0.000 0.961 105 D HN 0.326 nan 8.370 nan 0.000 0.460 106 A N 0.718 123.550 122.820 0.020 0.000 1.877 106 A HA -0.145 4.181 4.320 0.010 0.000 0.216 106 A C 2.563 180.164 177.584 0.028 0.000 1.186 106 A CA 1.331 53.383 52.037 0.026 0.000 0.620 106 A CB -0.826 18.190 19.000 0.027 0.000 0.822 106 A HN 0.136 nan 8.150 nan 0.000 0.443 107 V N -0.062 119.866 119.914 0.022 0.000 2.255 107 V HA -0.296 3.830 4.120 0.010 0.000 0.247 107 V C 3.092 179.198 176.094 0.020 0.000 1.051 107 V CA 2.170 64.483 62.300 0.021 0.000 1.018 107 V CB -1.350 30.479 31.823 0.011 0.000 0.641 107 V HN 0.633 nan 8.190 nan 0.000 0.445 108 A N -0.487 122.342 122.820 0.016 0.000 1.908 108 A HA -0.237 4.089 4.320 0.010 0.000 0.218 108 A C 2.477 180.072 177.584 0.019 0.000 1.181 108 A CA 2.392 54.438 52.037 0.014 0.000 0.627 108 A CB -0.798 18.209 19.000 0.011 0.000 0.818 108 A HN 0.520 nan 8.150 nan 0.000 0.445 109 S N -0.519 115.195 115.700 0.023 0.000 2.370 109 S HA -0.142 4.334 4.470 0.010 0.000 0.226 109 S C 1.890 176.511 174.600 0.034 0.000 1.033 109 S CA 1.441 59.657 58.200 0.027 0.000 1.011 109 S CB -0.509 62.709 63.200 0.030 0.000 0.852 109 S HN 0.352 nan 8.310 nan 0.000 0.457 110 V N 2.019 121.958 119.914 0.042 0.000 2.343 110 V HA -0.132 3.994 4.120 0.010 0.000 0.247 110 V C 2.247 178.363 176.094 0.037 0.000 1.051 110 V CA 1.291 63.624 62.300 0.055 0.000 1.036 110 V CB -0.590 31.278 31.823 0.076 0.000 0.654 110 V HN 0.361 nan 8.190 nan 0.000 0.451 111 L N -0.050 121.188 121.223 0.025 0.000 2.093 111 L HA -0.131 4.215 4.340 0.010 0.000 0.208 111 L C 2.265 179.143 176.870 0.014 0.000 1.085 111 L CA 2.092 56.940 54.840 0.014 0.000 0.755 111 L CB -1.476 40.587 42.059 0.008 0.000 0.904 111 L HN 0.425 nan 8.230 nan 0.000 0.435 112 D N -0.711 119.699 120.400 0.018 0.000 2.117 112 D HA -0.137 4.509 4.640 0.010 0.000 0.198 112 D C 2.211 178.523 176.300 0.021 0.000 0.982 112 D CA 0.937 54.947 54.000 0.017 0.000 0.828 112 D CB 0.350 41.160 40.800 0.018 0.000 0.967 112 D HN 0.052 nan 8.370 nan 0.000 0.464 113 V N 0.611 120.540 119.914 0.026 0.000 2.283 113 V HA -0.156 3.970 4.120 0.010 0.000 0.243 113 V C 2.062 178.173 176.094 0.028 0.000 1.039 113 V CA 1.672 63.990 62.300 0.030 0.000 1.016 113 V CB -0.567 31.278 31.823 0.038 0.000 0.650 113 V HN 0.202 nan 8.190 nan 0.000 0.449 114 N N -0.102 118.615 118.700 0.027 0.000 2.171 114 N HA -0.076 4.670 4.740 0.010 0.000 0.184 114 N C 1.511 177.024 175.510 0.006 0.000 1.021 114 N CA 1.417 54.478 53.050 0.018 0.000 0.854 114 N CB -0.178 38.312 38.487 0.006 0.000 0.994 114 N HN 0.388 nan 8.380 nan 0.000 0.426 115 V N -0.421 119.496 119.914 0.005 0.000 2.602 115 V HA 0.049 4.175 4.120 0.010 0.000 0.235 115 V C 2.247 178.345 176.094 0.008 0.000 1.087 115 V CA 0.482 62.783 62.300 0.002 0.000 1.117 115 V CB -0.602 31.220 31.823 -0.001 0.000 0.820 115 V HN -0.061 nan 8.190 nan 0.000 0.490 116 V N 1.679 121.599 119.914 0.010 0.000 2.407 116 V HA -0.133 3.993 4.120 0.010 0.000 0.248 116 V C 2.665 178.769 176.094 0.017 0.000 1.055 116 V CA 2.199 64.506 62.300 0.012 0.000 1.049 116 V CB -1.548 30.282 31.823 0.011 0.000 0.662 116 V HN 0.613 nan 8.190 nan 0.000 0.455 117 G N -0.161 108.652 108.800 0.020 0.000 2.422 117 G HA2 -0.223 3.743 3.960 0.010 0.000 0.218 117 G HA3 -0.223 3.743 3.960 0.010 0.000 0.218 117 G C 1.669 176.587 174.900 0.030 0.000 1.146 117 G CA 1.518 46.634 45.100 0.027 0.000 0.769 117 G HN 0.480 nan 8.290 nan 0.000 0.547 118 T N 0.746 115.314 114.554 0.022 0.000 2.821 118 T HA -0.066 4.290 4.350 0.010 0.000 0.267 118 T C 2.558 177.274 174.700 0.026 0.000 1.046 118 T CA 1.014 63.126 62.100 0.022 0.000 1.139 118 T CB -0.164 68.711 68.868 0.011 0.000 0.871 118 T HN 0.067 nan 8.240 nan 0.000 0.454 119 V N 1.759 121.684 119.914 0.019 0.000 2.287 119 V HA -0.210 3.916 4.120 0.010 0.000 0.248 119 V C 2.617 178.728 176.094 0.028 0.000 1.053 119 V CA 1.675 63.985 62.300 0.017 0.000 1.027 119 V CB -0.562 31.266 31.823 0.009 0.000 0.646 119 V HN 0.409 nan 8.190 nan 0.000 0.447 120 R N -0.857 119.663 120.500 0.033 0.000 2.105 120 R HA -0.144 4.203 4.340 0.010 0.000 0.239 120 R C 2.293 178.641 176.300 0.081 0.000 1.135 120 R CA 1.406 57.532 56.100 0.042 0.000 0.967 120 R CB -0.344 29.979 30.300 0.038 0.000 0.861 120 R HN 0.386 nan 8.270 nan 0.000 0.442 121 M N 0.405 120.071 119.600 0.109 0.000 2.132 121 M HA -0.109 4.378 4.480 0.010 0.000 0.263 121 M C 2.320 178.765 176.300 0.242 0.000 1.065 121 M CA 1.538 56.961 55.300 0.205 0.000 1.122 121 M CB -0.758 31.902 32.600 0.101 0.000 1.365 121 M HN 0.157 nan 8.290 nan 0.000 0.411 122 L N -0.380 120.914 121.223 0.119 0.000 2.093 122 L HA -0.225 4.121 4.340 0.010 0.000 0.208 122 L C 2.592 179.501 176.870 0.065 0.000 1.085 122 L CA 1.130 56.023 54.840 0.088 0.000 0.755 122 L CB -0.602 41.477 42.059 0.034 0.000 0.904 122 L HN 0.394 nan 8.230 nan 0.000 0.435 123 Q N -0.291 119.532 119.800 0.038 0.000 2.079 123 Q HA -0.163 4.183 4.340 0.010 0.000 0.200 123 Q C 2.435 178.419 176.000 -0.027 0.000 0.974 123 Q CA 1.555 57.358 55.803 -0.001 0.000 0.840 123 Q CB -0.235 28.498 28.738 -0.008 0.000 0.898 123 Q HN 0.557 nan 8.270 nan 0.000 0.430 124 A N -0.252 122.551 122.820 -0.028 0.000 1.968 124 A HA -0.087 4.239 4.320 0.010 0.000 0.217 124 A C 1.478 178.847 177.584 -0.358 0.000 1.169 124 A CA 1.068 52.985 52.037 -0.200 0.000 0.638 124 A CB -0.248 18.605 19.000 -0.244 0.000 0.812 124 A HN 0.317 nan 8.150 nan 0.000 0.446 125 F N -1.381 118.553 119.950 -0.026 0.000 2.653 125 F HA 0.276 4.808 4.527 0.007 0.000 0.288 125 F C 1.841 177.625 175.800 -0.027 0.000 1.121 125 F CA -0.063 57.922 58.000 -0.024 0.000 1.384 125 F CB -0.016 38.973 39.000 -0.018 0.000 1.115 125 F HN 0.025 nan 8.300 nan 0.000 0.599 126 L N 0.645 121.934 121.223 0.110 0.000 2.017 126 L HA -0.146 4.200 4.340 0.010 0.000 0.208 126 L C -0.483 176.381 176.870 -0.009 0.000 1.073 126 L CA 1.620 56.479 54.840 0.031 0.000 0.745 126 L CB -1.692 40.352 42.059 -0.024 0.000 0.894 126 L HN 0.040 nan 8.230 nan 0.000 0.432 127 P HA -0.230 nan 4.420 nan 0.000 0.215 127 P C 1.187 178.483 177.300 -0.007 0.000 1.157 127 P CA 1.645 64.727 63.100 -0.031 0.000 0.874 127 P CB -0.037 31.639 31.700 -0.041 0.000 0.790 128 D N -1.395 119.003 120.400 -0.004 0.000 2.178 128 D HA -0.121 4.525 4.640 0.010 0.000 0.202 128 D C 1.758 178.082 176.300 0.040 0.000 0.974 128 D CA 1.090 55.099 54.000 0.015 0.000 0.841 128 D CB -0.155 40.650 40.800 0.008 0.000 0.953 128 D HN 0.146 nan 8.370 nan 0.000 0.478 129 M N 0.061 119.689 119.600 0.047 0.000 2.156 129 M HA -0.102 4.384 4.480 0.010 0.000 0.264 129 M C 2.241 178.573 176.300 0.052 0.000 1.067 129 M CA 1.098 56.430 55.300 0.052 0.000 1.131 129 M CB 0.017 32.646 32.600 0.049 0.000 1.368 129 M HN -0.159 nan 8.290 nan 0.000 0.416 130 K N 0.255 120.674 120.400 0.032 0.000 2.057 130 K HA -0.150 4.176 4.320 0.010 0.000 0.207 130 K C 2.107 178.798 176.600 0.150 0.000 1.049 130 K CA 1.221 57.563 56.287 0.091 0.000 0.931 130 K CB -0.265 32.215 32.500 -0.034 0.000 0.714 130 K HN 0.329 nan 8.250 nan 0.000 0.440 131 R N 1.487 122.040 120.500 0.088 0.000 2.092 131 R HA -0.127 4.219 4.340 0.010 0.000 0.231 131 R C 2.034 178.373 176.300 0.065 0.000 1.119 131 R CA 1.633 57.779 56.100 0.076 0.000 0.970 131 R CB -0.380 29.949 30.300 0.047 0.000 0.864 131 R HN 0.125 nan 8.270 nan 0.000 0.440 132 R N 0.597 121.133 120.500 0.060 0.000 2.193 132 R HA -0.026 4.321 4.340 0.010 0.000 0.213 132 R C 0.617 176.951 176.300 0.057 0.000 1.055 132 R CA 1.110 57.241 56.100 0.052 0.000 0.995 132 R CB -0.211 30.120 30.300 0.051 0.000 0.893 132 R HN 0.541 nan 8.270 nan 0.000 0.459 133 G N 0.650 109.495 108.800 0.075 0.000 2.160 133 G HA2 -0.290 3.676 3.960 0.010 0.000 0.244 133 G HA3 -0.290 3.676 3.960 0.010 0.000 0.244 133 G C -0.277 174.657 174.900 0.057 0.000 1.022 133 G CA 0.513 45.658 45.100 0.074 0.000 0.741 133 G HN 0.704 nan 8.290 nan 0.000 0.508 134 S N -1.811 113.924 115.700 0.058 0.000 2.552 134 S HA 0.999 5.475 4.470 0.010 0.000 0.272 134 S C -0.242 174.399 174.600 0.068 0.000 1.150 134 S CA 0.330 58.569 58.200 0.063 0.000 0.849 134 S CB 2.135 65.382 63.200 0.078 0.000 1.113 134 S HN 2.489 nan 8.310 nan 0.000 0.458 135 G N 1.330 110.186 108.800 0.093 0.000 2.329 135 G HA2 0.422 4.388 3.960 0.010 0.000 0.308 135 G HA3 0.422 4.388 3.960 0.010 0.000 0.308 135 G C -2.183 172.788 174.900 0.119 0.000 1.587 135 G CA -1.113 44.044 45.100 0.094 0.000 0.978 135 G HN 0.686 nan 8.290 nan 0.000 0.685 136 R N -0.037 120.531 120.500 0.114 0.000 2.561 136 R HA 0.715 5.061 4.340 0.010 0.000 0.297 136 R C -0.891 175.452 176.300 0.072 0.000 0.969 136 R CA -0.787 55.386 56.100 0.123 0.000 0.879 136 R CB 2.050 32.419 30.300 0.116 0.000 1.178 136 R HN 0.539 nan 8.270 nan 0.000 0.445 137 V N 4.877 124.831 119.914 0.066 0.000 2.444 137 V HA 0.485 4.611 4.120 0.010 0.000 0.294 137 V C -0.109 176.006 176.094 0.034 0.000 1.022 137 V CA -0.752 61.569 62.300 0.035 0.000 0.850 137 V CB 1.965 33.802 31.823 0.023 0.000 0.992 137 V HN 0.492 nan 8.190 nan 0.000 0.426 138 L N 5.296 126.541 121.223 0.036 0.000 2.329 138 L HA 0.739 5.085 4.340 0.010 0.000 0.279 138 L C -0.761 176.142 176.870 0.056 0.000 1.014 138 L CA -0.863 53.998 54.840 0.034 0.000 0.814 138 L CB 2.110 44.227 42.059 0.096 0.000 1.257 138 L HN 0.328 nan 8.230 nan 0.000 0.424 139 V N 1.076 120.998 119.914 0.014 0.000 2.487 139 V HA 0.295 4.421 4.120 0.010 0.000 0.298 139 V C 0.133 176.246 176.094 0.033 0.000 1.028 139 V CA -0.581 61.738 62.300 0.032 0.000 0.860 139 V CB 2.024 33.845 31.823 -0.004 0.000 0.991 139 V HN 0.754 nan 8.190 nan 0.000 0.427 140 T N 4.438 119.068 114.554 0.128 0.000 2.799 140 T HA 0.461 4.817 4.350 0.010 0.000 0.296 140 T C 0.612 175.339 174.700 0.046 0.000 0.947 140 T CA 0.354 62.546 62.100 0.154 0.000 1.141 140 T CB 0.911 69.928 68.868 0.249 0.000 0.891 140 T HN 0.952 nan 8.240 nan 0.000 0.533 141 G N 1.323 110.116 108.800 -0.011 0.000 2.887 141 G HA2 0.705 4.671 3.960 0.010 0.000 0.277 141 G HA3 0.705 4.671 3.960 0.010 0.000 0.277 141 G C -0.839 174.056 174.900 -0.008 0.000 1.346 141 G CA -0.628 44.444 45.100 -0.046 0.000 1.058 141 G HN 0.757 nan 8.290 nan 0.000 0.535 142 S N -2.518 113.158 115.700 -0.041 0.000 2.607 142 S HA 0.311 4.787 4.470 0.010 0.000 0.273 142 S C 0.787 175.314 174.600 -0.123 0.000 1.148 142 S CA 0.181 58.379 58.200 -0.004 0.000 0.833 142 S CB 1.509 64.765 63.200 0.093 0.000 1.130 142 S HN 1.239 nan 8.310 nan 0.000 0.470 143 V N 3.517 123.292 119.914 -0.231 0.000 2.594 143 V HA 0.126 4.253 4.120 0.010 0.000 0.253 143 V C 1.996 177.962 176.094 -0.213 0.000 1.069 143 V CA 2.852 64.827 62.300 -0.541 0.000 1.082 143 V CB -1.031 30.255 31.823 -0.895 0.000 0.680 143 V HN 1.035 nan 8.190 nan 0.000 0.469 144 G N -0.516 108.281 108.800 -0.005 0.000 2.559 144 G HA2 -0.058 3.908 3.960 0.010 0.000 0.216 144 G HA3 -0.058 3.908 3.960 0.010 0.000 0.216 144 G C 1.352 176.316 174.900 0.108 0.000 1.126 144 G CA 0.611 45.803 45.100 0.152 0.000 0.778 144 G HN 0.719 nan 8.290 nan 0.000 0.543 145 G N -0.066 108.676 108.800 -0.097 0.000 2.880 145 G HA2 0.197 4.163 3.960 0.010 0.000 0.209 145 G HA3 0.197 4.163 3.960 0.010 0.000 0.209 145 G C 1.402 175.812 174.900 -0.817 0.000 1.157 145 G CA 0.012 44.944 45.100 -0.281 0.000 0.779 145 G HN 0.423 nan 8.290 nan 0.000 0.539 146 L N -0.505 120.379 121.223 -0.565 0.000 2.642 146 L HA 0.477 4.823 4.340 0.010 0.000 0.233 146 L C 0.722 177.353 176.870 -0.398 0.000 1.077 146 L CA 0.143 54.659 54.840 -0.539 0.000 0.879 146 L CB 0.142 42.069 42.059 -0.221 0.000 1.151 146 L HN 0.286 nan 8.230 nan 0.000 0.495 147 M N -1.507 118.022 119.600 -0.118 0.000 2.413 147 M HA 0.596 5.082 4.480 0.010 0.000 0.287 147 M C -0.551 175.939 176.300 0.317 0.000 1.186 147 M CA -0.596 54.725 55.300 0.035 0.000 0.927 147 M CB 1.637 34.139 32.600 -0.164 0.000 1.715 147 M HN -0.111 nan 8.290 nan 0.000 0.478 148 G N 3.350 112.309 108.800 0.265 0.000 2.406 148 G HA2 0.574 4.540 3.960 0.010 0.000 0.251 148 G HA3 0.574 4.540 3.960 0.010 0.000 0.251 148 G C -0.909 174.158 174.900 0.278 0.000 1.271 148 G CA -0.653 44.569 45.100 0.204 0.000 0.859 148 G HN 0.708 nan 8.290 nan 0.000 0.540 149 L N 4.344 125.684 121.223 0.195 0.000 2.362 149 L HA 0.402 4.748 4.340 0.010 0.000 0.275 149 L C -1.982 174.923 176.870 0.058 0.000 0.998 149 L CA -2.274 52.675 54.840 0.182 0.000 0.820 149 L CB 2.594 44.792 42.059 0.231 0.000 1.270 149 L HN 0.366 nan 8.230 nan 0.000 0.415 150 P HA 0.039 nan 4.420 nan 0.000 0.266 150 P C -0.008 177.139 177.300 -0.255 0.000 1.195 150 P CA 0.163 63.185 63.100 -0.130 0.000 0.768 150 P CB 0.426 32.154 31.700 0.047 0.000 0.838 151 F N -0.333 119.502 119.950 -0.192 0.000 2.871 151 F HA -0.218 4.315 4.527 0.010 0.000 0.326 151 F C 0.917 176.587 175.800 -0.217 0.000 0.675 151 F CA 0.936 58.779 58.000 -0.261 0.000 1.188 151 F CB -2.369 36.432 39.000 -0.332 0.000 1.567 151 F HN 0.444 nan 8.300 nan 0.000 0.325 152 N N 0.251 118.937 118.700 -0.023 0.000 2.416 152 N HA 0.059 4.805 4.740 0.010 0.000 0.267 152 N C 0.745 176.306 175.510 0.085 0.000 1.294 152 N CA 0.189 53.286 53.050 0.078 0.000 0.891 152 N CB 0.272 38.857 38.487 0.162 0.000 1.238 152 N HN 0.355 nan 8.380 nan 0.000 0.508 153 D N 0.695 121.097 120.400 0.003 0.000 2.133 153 D HA -0.134 4.512 4.640 0.010 0.000 0.192 153 D C 1.849 178.141 176.300 -0.013 0.000 1.001 153 D CA 1.358 55.337 54.000 -0.034 0.000 0.844 153 D CB 0.299 41.058 40.800 -0.068 0.000 0.944 153 D HN 0.078 nan 8.370 nan 0.000 0.447 154 V N 0.396 120.326 119.914 0.026 0.000 2.488 154 V HA -0.202 3.924 4.120 0.010 0.000 0.246 154 V C 2.180 178.316 176.094 0.071 0.000 1.046 154 V CA 0.916 63.235 62.300 0.031 0.000 1.053 154 V CB -0.664 31.180 31.823 0.035 0.000 0.679 154 V HN 0.124 nan 8.190 nan 0.000 0.458 155 Y N 0.634 120.943 120.300 0.015 0.000 2.097 155 Y HA -0.310 4.268 4.550 0.046 0.000 0.282 155 Y C 2.596 178.531 175.900 0.058 0.000 1.152 155 Y CA 2.004 60.127 58.100 0.039 0.000 1.136 155 Y CB -0.749 37.741 38.460 0.051 0.000 0.975 155 Y HN 0.223 nan 8.280 nan 0.000 0.498 156 C N 0.506 119.845 119.300 0.066 0.000 2.429 156 C HA -0.152 4.314 4.460 0.010 0.000 0.277 156 C C 3.073 178.050 174.990 -0.021 0.000 1.262 156 C CA 1.138 60.172 59.018 0.027 0.000 1.733 156 C CB -1.834 25.940 27.740 0.057 0.000 2.010 156 C HN 0.767 nan 8.230 nan 0.000 0.483 157 A N 1.265 124.031 122.820 -0.090 0.000 1.903 157 A HA -0.259 4.067 4.320 0.010 0.000 0.219 157 A C 2.330 179.897 177.584 -0.028 0.000 1.191 157 A CA 2.908 54.890 52.037 -0.093 0.000 0.638 157 A CB -1.072 17.882 19.000 -0.078 0.000 0.823 157 A HN 0.735 nan 8.150 nan 0.000 0.451 158 S N -0.799 114.864 115.700 -0.063 0.000 2.383 158 S HA -0.123 4.353 4.470 0.010 0.000 0.227 158 S C 1.837 176.380 174.600 -0.095 0.000 1.026 158 S CA 1.358 59.515 58.200 -0.072 0.000 0.981 158 S CB -0.199 62.954 63.200 -0.079 0.000 0.818 158 S HN 0.489 nan 8.310 nan 0.000 0.472 159 K N 0.321 120.621 120.400 -0.165 0.000 2.116 159 K HA 0.181 4.507 4.320 0.010 0.000 0.203 159 K C 1.663 178.250 176.600 -0.022 0.000 1.052 159 K CA 0.593 56.786 56.287 -0.156 0.000 0.952 159 K CB -0.684 31.645 32.500 -0.286 0.000 0.729 159 K HN 0.442 nan 8.250 nan 0.000 0.446 160 F N 1.852 121.721 119.950 -0.136 0.000 2.171 160 F HA -0.138 4.364 4.527 -0.042 0.000 0.300 160 F C 2.464 178.219 175.800 -0.075 0.000 1.090 160 F CA 1.119 59.064 58.000 -0.092 0.000 1.293 160 F CB -0.719 38.235 39.000 -0.077 0.000 1.013 160 F HN 0.011 nan 8.300 nan 0.000 0.486 161 A N 0.126 123.018 122.820 0.120 0.000 1.908 161 A HA -0.180 4.146 4.320 0.010 0.000 0.218 161 A C 2.286 179.875 177.584 0.009 0.000 1.181 161 A CA 1.629 53.694 52.037 0.047 0.000 0.627 161 A CB -1.117 17.894 19.000 0.019 0.000 0.818 161 A HN 0.394 nan 8.150 nan 0.000 0.445 162 L N -0.646 120.567 121.223 -0.017 0.000 2.083 162 L HA -0.173 4.173 4.340 0.010 0.000 0.209 162 L C 2.667 179.508 176.870 -0.048 0.000 1.083 162 L CA 1.206 56.026 54.840 -0.034 0.000 0.752 162 L CB -0.626 41.404 42.059 -0.048 0.000 0.899 162 L HN 0.398 nan 8.230 nan 0.000 0.433 163 E N 0.323 120.479 120.200 -0.072 0.000 2.058 163 E HA -0.186 4.170 4.350 0.010 0.000 0.194 163 E C 2.179 178.746 176.600 -0.054 0.000 0.997 163 E CA 1.554 57.897 56.400 -0.094 0.000 0.801 163 E CB -0.400 29.201 29.700 -0.165 0.000 0.746 163 E HN 0.536 nan 8.360 nan 0.000 0.450 164 G N 1.327 110.112 108.800 -0.025 0.000 2.403 164 G HA2 -0.190 3.776 3.960 0.010 0.000 0.216 164 G HA3 -0.190 3.776 3.960 0.010 0.000 0.216 164 G C 1.641 176.534 174.900 -0.011 0.000 1.154 164 G CA 0.601 45.696 45.100 -0.009 0.000 0.784 164 G HN 0.190 nan 8.290 nan 0.000 0.538 165 L N 0.873 122.089 121.223 -0.012 0.000 1.994 165 L HA -0.063 4.283 4.340 0.010 0.000 0.208 165 L C 2.758 179.617 176.870 -0.019 0.000 1.071 165 L CA 1.864 56.696 54.840 -0.013 0.000 0.745 165 L CB -0.982 41.070 42.059 -0.012 0.000 0.892 165 L HN 0.242 nan 8.230 nan 0.000 0.431 166 C N -0.424 118.861 119.300 -0.025 0.000 2.446 166 C HA -0.125 4.341 4.460 0.010 0.000 0.277 166 C C 2.692 177.668 174.990 -0.023 0.000 1.275 166 C CA 0.966 59.969 59.018 -0.026 0.000 1.727 166 C CB -0.906 26.814 27.740 -0.034 0.000 2.010 166 C HN 0.670 nan 8.230 nan 0.000 0.486 167 E N 0.974 121.158 120.200 -0.027 0.000 2.072 167 E HA -0.161 4.195 4.350 0.010 0.000 0.191 167 E C 2.158 178.750 176.600 -0.012 0.000 0.985 167 E CA 1.361 57.748 56.400 -0.021 0.000 0.801 167 E CB 0.023 29.708 29.700 -0.026 0.000 0.750 167 E HN 0.568 nan 8.360 nan 0.000 0.452 168 S N 0.630 116.323 115.700 -0.012 0.000 2.356 168 S HA -0.148 4.328 4.470 0.010 0.000 0.223 168 S C 1.950 176.541 174.600 -0.013 0.000 1.032 168 S CA 0.956 59.150 58.200 -0.009 0.000 1.005 168 S CB -0.224 62.970 63.200 -0.009 0.000 0.867 168 S HN 0.251 nan 8.310 nan 0.000 0.449 169 L N 1.106 122.316 121.223 -0.022 0.000 2.093 169 L HA -0.089 4.257 4.340 0.010 0.000 0.208 169 L C 2.773 179.626 176.870 -0.028 0.000 1.085 169 L CA 1.056 55.875 54.840 -0.035 0.000 0.755 169 L CB -0.662 41.372 42.059 -0.042 0.000 0.904 169 L HN 0.321 nan 8.230 nan 0.000 0.435 170 A N -0.274 122.539 122.820 -0.012 0.000 1.940 170 A HA -0.175 4.151 4.320 0.010 0.000 0.219 170 A C 2.321 179.916 177.584 0.018 0.000 1.176 170 A CA 1.902 53.942 52.037 0.005 0.000 0.631 170 A CB -0.871 18.135 19.000 0.010 0.000 0.814 170 A HN 0.210 nan 8.150 nan 0.000 0.446 171 V N -0.415 119.508 119.914 0.014 0.000 2.392 171 V HA -0.239 3.887 4.120 0.010 0.000 0.249 171 V C 2.480 178.601 176.094 0.045 0.000 1.059 171 V CA 2.023 64.339 62.300 0.027 0.000 1.051 171 V CB -0.753 31.081 31.823 0.019 0.000 0.658 171 V HN 0.620 nan 8.190 nan 0.000 0.455 172 L N -0.473 120.771 121.223 0.034 0.000 2.095 172 L HA 0.020 4.366 4.340 0.010 0.000 0.204 172 L C 2.058 179.001 176.870 0.121 0.000 1.080 172 L CA 1.703 56.582 54.840 0.065 0.000 0.759 172 L CB -0.418 41.640 42.059 -0.001 0.000 0.914 172 L HN 0.189 nan 8.230 nan 0.000 0.439 173 L N -0.731 120.507 121.223 0.026 0.000 2.456 173 L HA -0.137 4.209 4.340 0.010 0.000 0.224 173 L C 2.336 179.300 176.870 0.158 0.000 1.148 173 L CA 0.078 54.944 54.840 0.043 0.000 0.825 173 L CB -0.602 41.415 42.059 -0.070 0.000 0.937 173 L HN 0.353 nan 8.230 nan 0.000 0.450 174 L N 1.847 123.146 121.223 0.127 0.000 1.991 174 L HA -0.183 4.163 4.340 0.010 0.000 0.221 174 L C -0.160 176.767 176.870 0.096 0.000 1.079 174 L CA 2.377 57.276 54.840 0.098 0.000 0.778 174 L CB -1.510 40.595 42.059 0.078 0.000 0.893 174 L HN 0.203 nan 8.230 nan 0.000 0.437 175 P HA -0.041 nan 4.420 nan 0.000 0.249 175 P C 1.373 178.640 177.300 -0.055 0.000 1.229 175 P CA 0.761 63.862 63.100 0.003 0.000 0.788 175 P CB -0.100 31.559 31.700 -0.069 0.000 1.072 176 F N 0.650 120.569 119.950 -0.051 0.000 2.661 176 F HA 0.234 4.769 4.527 0.014 0.000 0.298 176 F C 2.042 177.789 175.800 -0.089 0.000 1.137 176 F CA 1.355 59.321 58.000 -0.057 0.000 1.454 176 F CB -0.574 38.392 39.000 -0.056 0.000 1.103 176 F HN 0.100 nan 8.300 nan 0.000 0.577 177 G N -0.026 108.776 108.800 0.004 0.000 2.176 177 G HA2 -0.262 3.704 3.960 0.010 0.000 0.253 177 G HA3 -0.262 3.704 3.960 0.010 0.000 0.253 177 G C 0.055 174.737 174.900 -0.362 0.000 0.979 177 G CA 0.160 45.185 45.100 -0.126 0.000 0.641 177 G HN 0.136 nan 8.290 nan 0.000 0.530 178 V N 3.144 122.900 119.914 -0.264 0.000 2.406 178 V HA 0.481 4.608 4.120 0.010 0.000 0.272 178 V C 0.135 176.014 176.094 -0.359 0.000 1.043 178 V CA -0.842 61.315 62.300 -0.239 0.000 0.915 178 V CB 1.239 33.011 31.823 -0.085 0.000 0.988 178 V HN 0.329 nan 8.190 nan 0.000 0.466 179 H N 5.408 124.511 119.070 0.054 0.000 2.504 179 H HA 0.513 5.075 4.556 0.009 0.000 0.322 179 H C -0.512 174.837 175.328 0.036 0.000 1.055 179 H CA -0.438 55.640 56.048 0.049 0.000 1.231 179 H CB 2.248 32.044 29.762 0.056 0.000 1.417 179 H HN 0.493 nan 8.280 nan 0.000 0.472 180 L N 2.343 123.642 121.223 0.126 0.000 2.322 180 L HA 0.452 4.798 4.340 0.010 0.000 0.281 180 L C -0.610 176.302 176.870 0.070 0.000 1.014 180 L CA -0.267 54.616 54.840 0.071 0.000 0.815 180 L CB 1.192 43.266 42.059 0.026 0.000 1.247 180 L HN 0.457 nan 8.230 nan 0.000 0.421 181 S N 4.508 120.237 115.700 0.049 0.000 2.540 181 S HA 0.605 5.081 4.470 0.010 0.000 0.275 181 S C -0.980 173.607 174.600 -0.022 0.000 1.123 181 S CA -0.575 57.655 58.200 0.049 0.000 0.907 181 S CB 1.926 65.208 63.200 0.138 0.000 1.081 181 S HN 0.470 nan 8.310 nan 0.000 0.476 182 L N 2.796 123.983 121.223 -0.061 0.000 2.307 182 L HA 0.541 4.887 4.340 0.010 0.000 0.282 182 L C -0.728 176.026 176.870 -0.194 0.000 1.051 182 L CA -0.668 54.095 54.840 -0.128 0.000 0.804 182 L CB 0.753 42.721 42.059 -0.151 0.000 1.197 182 L HN 0.478 nan 8.230 nan 0.000 0.431 183 I N 3.287 123.686 120.570 -0.286 0.000 2.337 183 I HA 0.198 4.374 4.170 0.010 0.000 0.285 183 I C -0.041 175.931 176.117 -0.242 0.000 1.041 183 I CA -0.574 60.487 61.300 -0.398 0.000 1.199 183 I CB 0.913 38.318 38.000 -0.991 0.000 1.370 183 I HN 0.546 nan 8.210 nan 0.000 0.470 184 E N 5.286 125.349 120.200 -0.229 0.000 2.070 184 E HA 0.205 4.561 4.350 0.010 0.000 0.282 184 E C -0.629 176.048 176.600 0.128 0.000 1.104 184 E CA -0.141 56.201 56.400 -0.097 0.000 0.876 184 E CB 1.222 30.798 29.700 -0.206 0.000 1.055 184 E HN 0.435 nan 8.360 nan 0.000 0.401 185 C N 2.765 122.136 119.300 0.118 0.000 2.365 185 C HA 0.626 5.092 4.460 0.010 0.000 0.351 185 C C 1.358 176.470 174.990 0.204 0.000 1.240 185 C CA -0.616 58.510 59.018 0.180 0.000 2.062 185 C CB 0.890 28.721 27.740 0.152 0.000 2.387 185 C HN 0.828 nan 8.230 nan 0.000 0.537 186 G N 2.598 111.569 108.800 0.284 0.000 2.531 186 G HA2 0.584 4.551 3.960 0.010 0.000 0.253 186 G HA3 0.584 4.551 3.960 0.010 0.000 0.253 186 G C -2.528 172.450 174.900 0.129 0.000 1.439 186 G CA -0.493 44.749 45.100 0.235 0.000 1.056 186 G HN 0.613 nan 8.290 nan 0.000 0.555 187 P HA 0.309 nan 4.420 nan 0.000 0.271 187 P C -0.881 176.366 177.300 -0.088 0.000 1.216 187 P CA -0.035 63.100 63.100 0.060 0.000 0.776 187 P CB 1.498 33.215 31.700 0.028 0.000 0.881 188 V N 3.491 123.395 119.914 -0.017 0.000 2.709 188 V HA 0.189 4.315 4.120 0.010 0.000 0.308 188 V C 0.234 176.308 176.094 -0.034 0.000 1.062 188 V CA -0.786 61.468 62.300 -0.078 0.000 0.901 188 V CB 1.510 33.356 31.823 0.039 0.000 1.003 188 V HN 0.575 nan 8.190 nan 0.000 0.425 189 H N 3.849 122.885 119.070 -0.057 0.000 3.017 189 H HA 0.400 4.963 4.556 0.011 0.000 0.276 189 H C 0.429 175.803 175.328 0.077 0.000 1.062 189 H CA 0.408 56.496 56.048 0.066 0.000 1.486 189 H CB 0.833 30.571 29.762 -0.040 0.000 1.507 189 H HN 0.899 nan 8.280 nan 0.000 0.508 200 P HA -0.104 nan 4.420 nan 0.000 0.216 200 P C 1.095 178.573 177.300 0.298 0.000 1.153 200 P CA 1.626 64.936 63.100 0.350 0.000 0.858 200 P CB 0.006 31.913 31.700 0.345 0.000 0.789 201 E N -0.404 119.881 120.200 0.142 0.000 2.097 201 E HA -0.203 4.153 4.350 0.010 0.000 0.196 201 E C 2.043 178.677 176.600 0.057 0.000 1.000 201 E CA 1.107 57.540 56.400 0.054 0.000 0.804 201 E CB -0.708 29.012 29.700 0.035 0.000 0.740 201 E HN 0.275 nan 8.360 nan 0.000 0.454 202 E N 0.059 120.310 120.200 0.085 0.000 2.152 202 E HA -0.065 4.291 4.350 0.010 0.000 0.192 202 E C 2.145 178.801 176.600 0.093 0.000 0.983 202 E CA 0.483 56.925 56.400 0.069 0.000 0.818 202 E CB 0.050 29.787 29.700 0.061 0.000 0.758 202 E HN 0.144 nan 8.360 nan 0.000 0.467 203 V N 1.350 121.364 119.914 0.168 0.000 2.358 203 V HA -0.219 3.907 4.120 0.010 0.000 0.246 203 V C 2.466 178.691 176.094 0.217 0.000 1.047 203 V CA 1.221 63.650 62.300 0.215 0.000 1.035 203 V CB -0.490 31.535 31.823 0.337 0.000 0.658 203 V HN 0.184 nan 8.190 nan 0.000 0.452 204 L N 0.604 121.912 121.223 0.142 0.000 2.083 204 L HA -0.175 4.171 4.340 0.010 0.000 0.209 204 L C 2.096 178.920 176.870 -0.077 0.000 1.083 204 L CA 2.133 56.879 54.840 -0.156 0.000 0.752 204 L CB -0.859 40.867 42.059 -0.555 0.000 0.899 204 L HN 0.328 nan 8.230 nan 0.000 0.433 205 D N -0.307 120.076 120.400 -0.029 0.000 2.264 205 D HA -0.152 4.494 4.640 0.010 0.000 0.208 205 D C 1.776 178.079 176.300 0.005 0.000 0.966 205 D CA 0.918 54.907 54.000 -0.018 0.000 0.864 205 D CB 0.152 40.948 40.800 -0.006 0.000 0.933 205 D HN 0.442 nan 8.370 nan 0.000 0.499 206 R N -0.943 119.574 120.500 0.029 0.000 2.393 206 R HA 0.179 4.525 4.340 0.010 0.000 0.244 206 R C 0.574 176.900 176.300 0.045 0.000 0.920 206 R CA -0.006 56.113 56.100 0.032 0.000 1.076 206 R CB 1.029 31.348 30.300 0.032 0.000 1.119 206 R HN -0.061 nan 8.270 nan 0.000 0.524 207 T N 0.110 114.701 114.554 0.062 0.000 2.778 207 T HA 0.123 4.480 4.350 0.010 0.000 0.293 207 T C -1.591 173.155 174.700 0.077 0.000 1.144 207 T CA -0.962 61.190 62.100 0.086 0.000 1.010 207 T CB 1.468 70.418 68.868 0.138 0.000 1.325 207 T HN 0.187 nan 8.240 nan 0.000 0.515 208 D N 1.091 121.550 120.400 0.098 0.000 2.354 208 D HA 0.142 4.788 4.640 0.010 0.000 0.247 208 D C 1.371 177.709 176.300 0.063 0.000 1.138 208 D CA -0.563 53.476 54.000 0.066 0.000 0.958 208 D CB 1.164 42.028 40.800 0.105 0.000 1.144 208 D HN 0.389 nan 8.370 nan 0.000 0.458 209 I N 0.587 121.105 120.570 -0.087 0.000 2.264 209 I HA -0.306 3.870 4.170 0.010 0.000 0.248 209 I C 2.155 178.243 176.117 -0.049 0.000 1.111 209 I CA 1.517 62.743 61.300 -0.123 0.000 1.382 209 I CB -0.384 37.448 38.000 -0.281 0.000 1.060 209 I HN 0.384 nan 8.210 nan 0.000 0.418 210 H N -0.614 118.555 119.070 0.165 0.000 2.357 210 H HA -0.075 4.487 4.556 0.009 0.000 0.301 210 H C 2.222 177.715 175.328 0.276 0.000 1.082 210 H CA 1.909 58.067 56.048 0.183 0.000 1.342 210 H CB -1.046 28.775 29.762 0.099 0.000 1.389 210 H HN 0.309 nan 8.280 nan 0.000 0.511 211 T N 1.635 116.409 114.554 0.366 0.000 2.746 211 T HA -0.160 4.196 4.350 0.010 0.000 0.267 211 T C 1.854 176.822 174.700 0.446 0.000 1.039 211 T CA 1.176 63.510 62.100 0.389 0.000 1.142 211 T CB -0.564 68.486 68.868 0.304 0.000 0.866 211 T HN 0.201 nan 8.240 nan 0.000 0.444 212 F N 1.375 121.472 119.950 0.245 0.000 2.095 212 F HA -0.174 4.359 4.527 0.010 0.000 0.298 212 F C 2.372 178.337 175.800 0.275 0.000 1.104 212 F CA 1.979 60.121 58.000 0.236 0.000 1.232 212 F CB -0.445 38.646 39.000 0.153 0.000 0.987 212 F HN 0.297 nan 8.300 nan 0.000 0.475 213 H N 0.003 119.256 119.070 0.305 0.000 2.353 213 H HA -0.067 4.495 4.556 0.010 0.000 0.300 213 H C 2.303 177.766 175.328 0.225 0.000 1.090 213 H CA 1.754 57.924 56.048 0.203 0.000 1.327 213 H CB -0.061 29.822 29.762 0.200 0.000 1.383 213 H HN -0.033 nan 8.280 nan 0.000 0.508 214 R N -0.381 120.304 120.500 0.308 0.000 2.115 214 R HA -0.121 4.225 4.340 0.010 0.000 0.230 214 R C 2.144 178.681 176.300 0.395 0.000 1.111 214 R CA 1.001 57.339 56.100 0.396 0.000 0.976 214 R CB -1.040 29.515 30.300 0.425 0.000 0.870 214 R HN 0.381 nan 8.270 nan 0.000 0.445 215 F N 0.842 120.645 119.950 -0.245 0.000 2.134 215 F HA -0.232 4.302 4.527 0.011 0.000 0.299 215 F C 2.239 177.789 175.800 -0.417 0.000 1.097 215 F CA 0.879 58.315 58.000 -0.941 0.000 1.264 215 F CB -0.848 37.541 39.000 -1.018 0.000 1.001 215 F HN 0.013 nan 8.300 nan 0.000 0.479 216 Y N 1.254 121.263 120.300 -0.484 0.000 2.128 216 Y HA -0.302 4.254 4.550 0.010 0.000 0.284 216 Y C 2.533 178.242 175.900 -0.318 0.000 1.154 216 Y CA 2.472 60.281 58.100 -0.485 0.000 1.149 216 Y CB -0.741 37.480 38.460 -0.397 0.000 0.976 216 Y HN 0.224 nan 8.280 nan 0.000 0.505 217 Q N -1.282 118.520 119.800 0.003 0.000 2.096 217 Q HA -0.273 4.073 4.340 0.010 0.000 0.204 217 Q C 2.116 178.062 176.000 -0.090 0.000 0.982 217 Q CA 2.035 57.848 55.803 0.017 0.000 0.850 217 Q CB -0.645 28.222 28.738 0.214 0.000 0.901 217 Q HN 0.740 nan 8.270 nan 0.000 0.422 218 Y N 1.329 121.564 120.300 -0.108 0.000 2.128 218 Y HA -0.249 4.309 4.550 0.013 0.000 0.284 218 Y C 1.821 177.591 175.900 -0.218 0.000 1.154 218 Y CA 1.476 59.482 58.100 -0.157 0.000 1.149 218 Y CB -0.292 38.216 38.460 0.080 0.000 0.976 218 Y HN 0.001 nan 8.280 nan 0.000 0.505 219 L N -0.009 120.921 121.223 -0.488 0.000 2.042 219 L HA -0.243 4.103 4.340 0.010 0.000 0.210 219 L C 2.828 179.355 176.870 -0.571 0.000 1.076 219 L CA 1.294 55.767 54.840 -0.612 0.000 0.749 219 L CB -1.002 40.636 42.059 -0.701 0.000 0.893 219 L HN 0.403 nan 8.230 nan 0.000 0.432 220 A N -0.754 121.724 122.820 -0.569 0.000 1.930 220 A HA -0.274 4.052 4.320 0.010 0.000 0.217 220 A C 2.104 179.501 177.584 -0.312 0.000 1.175 220 A CA 1.772 53.540 52.037 -0.447 0.000 0.627 220 A CB -0.778 17.939 19.000 -0.472 0.000 0.815 220 A HN 0.532 nan 8.150 nan 0.000 0.443 221 H N -0.379 118.459 119.070 -0.388 0.000 2.353 221 H HA -0.070 4.491 4.556 0.009 0.000 0.300 221 H C 2.369 177.486 175.328 -0.351 0.000 1.090 221 H CA 1.959 57.808 56.048 -0.331 0.000 1.327 221 H CB -0.186 29.364 29.762 -0.353 0.000 1.383 221 H HN 0.386 nan 8.280 nan 0.000 0.508 222 S N -0.354 114.997 115.700 -0.582 0.000 2.368 222 S HA -0.143 4.333 4.470 0.010 0.000 0.225 222 S C 1.972 176.369 174.600 -0.338 0.000 1.030 222 S CA 1.480 59.354 58.200 -0.544 0.000 0.999 222 S CB -0.136 62.601 63.200 -0.771 0.000 0.844 222 S HN 0.501 nan 8.310 nan 0.000 0.459 223 K N 0.457 120.665 120.400 -0.321 0.000 2.097 223 K HA -0.144 4.183 4.320 0.010 0.000 0.206 223 K C 2.460 178.985 176.600 -0.124 0.000 1.049 223 K CA 1.454 57.622 56.287 -0.198 0.000 0.933 223 K CB -0.228 32.139 32.500 -0.221 0.000 0.717 223 K HN 0.490 nan 8.250 nan 0.000 0.442 224 Q N 0.874 120.551 119.800 -0.204 0.000 2.079 224 Q HA -0.127 4.219 4.340 0.010 0.000 0.200 224 Q C 2.010 177.899 176.000 -0.186 0.000 0.974 224 Q CA 1.170 56.865 55.803 -0.179 0.000 0.840 224 Q CB 0.176 28.789 28.738 -0.209 0.000 0.898 224 Q HN 0.062 nan 8.270 nan 0.000 0.430 225 V N 0.543 120.281 119.914 -0.293 0.000 2.343 225 V HA -0.227 3.899 4.120 0.010 0.000 0.247 225 V C 1.956 177.987 176.094 -0.106 0.000 1.051 225 V CA 1.834 64.003 62.300 -0.219 0.000 1.036 225 V CB -0.677 30.984 31.823 -0.270 0.000 0.654 225 V HN 0.422 nan 8.190 nan 0.000 0.451 226 F N 1.232 121.061 119.950 -0.202 0.000 2.102 226 F HA -0.173 4.359 4.527 0.008 0.000 0.298 226 F C 2.632 178.345 175.800 -0.145 0.000 1.105 226 F CA 1.767 59.664 58.000 -0.171 0.000 1.239 226 F CB -0.255 38.648 39.000 -0.163 0.000 0.991 226 F HN -0.036 nan 8.300 nan 0.000 0.474 227 R N 0.085 120.621 120.500 0.061 0.000 2.105 227 R HA -0.182 4.164 4.340 0.010 0.000 0.239 227 R C 2.007 178.268 176.300 -0.066 0.000 1.135 227 R CA 1.964 58.076 56.100 0.020 0.000 0.967 227 R CB -0.484 29.835 30.300 0.031 0.000 0.861 227 R HN 0.457 nan 8.270 nan 0.000 0.442 228 E N -0.624 119.518 120.200 -0.096 0.000 2.190 228 E HA 0.031 4.387 4.350 0.010 0.000 0.191 228 E C 1.216 177.741 176.600 -0.126 0.000 0.978 228 E CA 0.783 57.128 56.400 -0.092 0.000 0.839 228 E CB 0.413 30.065 29.700 -0.079 0.000 0.787 228 E HN 0.306 nan 8.360 nan 0.000 0.473 229 A N 0.652 123.360 122.820 -0.187 0.000 2.508 229 A HA 0.514 4.841 4.320 0.010 0.000 0.250 229 A C 0.758 178.157 177.584 -0.308 0.000 1.208 229 A CA -0.102 51.824 52.037 -0.184 0.000 0.960 229 A CB 0.485 19.421 19.000 -0.107 0.000 1.099 229 A HN 0.155 nan 8.150 nan 0.000 0.542 230 A N 0.586 123.043 122.820 -0.605 0.000 2.520 230 A HA 0.429 4.755 4.320 0.010 0.000 0.245 230 A C 0.260 177.489 177.584 -0.592 0.000 1.072 230 A CA 0.207 51.698 52.037 -0.911 0.000 0.761 230 A CB -0.064 17.693 19.000 -2.072 0.000 1.004 230 A HN 0.601 nan 8.150 nan 0.000 0.499 231 Q N 1.397 120.988 119.800 -0.348 0.000 2.227 231 Q HA 0.185 4.531 4.340 0.010 0.000 0.245 231 Q C -0.234 175.731 176.000 -0.058 0.000 0.926 231 Q CA -0.483 55.235 55.803 -0.142 0.000 0.895 231 Q CB 0.959 29.659 28.738 -0.063 0.000 1.230 231 Q HN 0.880 nan 8.270 nan 0.000 0.450 232 N N 2.063 120.780 118.700 0.027 0.000 2.441 232 N HA -0.023 4.723 4.740 0.010 0.000 0.251 232 N C -1.705 173.771 175.510 -0.057 0.000 1.242 232 N CA -1.063 52.001 53.050 0.023 0.000 0.898 232 N CB 0.615 39.097 38.487 -0.009 0.000 1.100 232 N HN 0.405 nan 8.380 nan 0.000 0.443 233 P HA -0.092 nan 4.420 nan 0.000 0.223 233 P C 0.266 177.468 177.300 -0.162 0.000 1.151 233 P CA 1.224 64.182 63.100 -0.236 0.000 0.787 233 P CB 0.318 31.639 31.700 -0.632 0.000 0.788 234 E N 0.339 120.459 120.200 -0.132 0.000 2.106 234 E HA -0.171 4.185 4.350 0.010 0.000 0.192 234 E C 2.113 178.706 176.600 -0.010 0.000 0.984 234 E CA 1.024 57.400 56.400 -0.041 0.000 0.806 234 E CB -0.702 28.987 29.700 -0.019 0.000 0.750 234 E HN 0.416 nan 8.360 nan 0.000 0.458 235 E N 0.075 120.269 120.200 -0.010 0.000 2.072 235 E HA -0.139 4.217 4.350 0.010 0.000 0.191 235 E C 1.858 178.482 176.600 0.041 0.000 0.985 235 E CA 1.013 57.420 56.400 0.012 0.000 0.801 235 E CB 0.171 29.874 29.700 0.005 0.000 0.750 235 E HN 0.064 nan 8.360 nan 0.000 0.452 236 V N 1.118 121.062 119.914 0.050 0.000 2.307 236 V HA -0.250 3.876 4.120 0.010 0.000 0.245 236 V C 2.421 178.644 176.094 0.215 0.000 1.045 236 V CA 1.755 64.130 62.300 0.125 0.000 1.024 236 V CB -0.776 31.122 31.823 0.126 0.000 0.651 236 V HN 0.438 nan 8.190 nan 0.000 0.449 237 A N -0.231 122.655 122.820 0.109 0.000 1.948 237 A HA -0.289 4.037 4.320 0.010 0.000 0.220 237 A C 2.142 179.797 177.584 0.117 0.000 1.177 237 A CA 2.171 54.245 52.037 0.061 0.000 0.636 237 A CB -0.557 18.416 19.000 -0.045 0.000 0.815 237 A HN 0.524 nan 8.150 nan 0.000 0.449 238 E N -0.303 119.941 120.200 0.072 0.000 2.265 238 E HA -0.083 4.273 4.350 0.010 0.000 0.196 238 E C 1.779 178.407 176.600 0.046 0.000 0.996 238 E CA 1.065 57.493 56.400 0.046 0.000 0.832 238 E CB -0.312 29.404 29.700 0.026 0.000 0.756 238 E HN 0.345 nan 8.360 nan 0.000 0.491 239 V N 0.071 120.029 119.914 0.073 0.000 2.427 239 V HA -0.197 3.929 4.120 0.010 0.000 0.248 239 V C 1.738 177.763 176.094 -0.116 0.000 1.051 239 V CA 1.411 63.697 62.300 -0.024 0.000 1.048 239 V CB -0.604 31.204 31.823 -0.024 0.000 0.666 239 V HN 0.223 nan 8.190 nan 0.000 0.456 240 F N -0.479 119.389 119.950 -0.136 0.000 2.095 240 F HA -0.178 4.353 4.527 0.007 0.000 0.298 240 F C 2.278 177.960 175.800 -0.196 0.000 1.104 240 F CA 1.386 59.283 58.000 -0.171 0.000 1.232 240 F CB -0.644 38.276 39.000 -0.132 0.000 0.987 240 F HN 0.034 nan 8.300 nan 0.000 0.475 241 L N -0.410 120.832 121.223 0.032 0.000 2.046 241 L HA -0.222 4.124 4.340 0.010 0.000 0.208 241 L C 2.364 179.199 176.870 -0.058 0.000 1.077 241 L CA 2.056 56.877 54.840 -0.032 0.000 0.747 241 L CB -1.758 40.287 42.059 -0.023 0.000 0.896 241 L HN 0.215 nan 8.230 nan 0.000 0.432 242 T N 0.230 114.729 114.554 -0.092 0.000 2.720 242 T HA -0.185 4.171 4.350 0.010 0.000 0.268 242 T C 1.950 176.490 174.700 -0.266 0.000 1.037 242 T CA 1.493 63.515 62.100 -0.130 0.000 1.144 242 T CB -0.187 68.620 68.868 -0.102 0.000 0.864 242 T HN 0.457 nan 8.240 nan 0.000 0.444 243 A N 1.019 123.526 122.820 -0.522 0.000 1.930 243 A HA 0.072 4.398 4.320 0.010 0.000 0.217 243 A C 2.326 179.735 177.584 -0.291 0.000 1.175 243 A CA 0.997 52.572 52.037 -0.769 0.000 0.627 243 A CB -0.809 17.559 19.000 -1.053 0.000 0.815 243 A HN 0.462 nan 8.150 nan 0.000 0.443 244 L N -1.105 120.020 121.223 -0.163 0.000 2.079 244 L HA -0.182 4.164 4.340 0.010 0.000 0.210 244 L C 2.573 179.443 176.870 -0.001 0.000 1.081 244 L CA 1.476 56.293 54.840 -0.038 0.000 0.752 244 L CB -0.309 41.763 42.059 0.021 0.000 0.896 244 L HN 0.386 nan 8.230 nan 0.000 0.433 245 R N -0.466 120.029 120.500 -0.010 0.000 2.317 245 R HA 0.211 4.558 4.340 0.010 0.000 0.208 245 R C 0.632 176.926 176.300 -0.011 0.000 0.914 245 R CA -0.010 56.098 56.100 0.014 0.000 1.060 245 R CB 0.127 30.448 30.300 0.034 0.000 1.015 245 R HN 0.148 nan 8.270 nan 0.000 0.498 246 A N 2.452 125.252 122.820 -0.034 0.000 2.450 246 A HA 0.205 4.532 4.320 0.010 0.000 0.255 246 A C -1.541 176.013 177.584 -0.050 0.000 1.096 246 A CA -1.282 50.747 52.037 -0.013 0.000 0.778 246 A CB 0.290 19.316 19.000 0.043 0.000 1.031 246 A HN -0.028 nan 8.150 nan 0.000 0.494 247 P HA -0.079 nan 4.420 nan 0.000 0.217 247 P C 0.023 177.244 177.300 -0.130 0.000 1.150 247 P CA 1.414 64.475 63.100 -0.064 0.000 0.832 247 P CB 0.153 31.839 31.700 -0.022 0.000 0.787 248 K N 0.132 120.477 120.400 -0.091 0.000 2.687 248 K HA 0.300 4.626 4.320 0.010 0.000 0.197 248 K C -2.531 174.042 176.600 -0.045 0.000 1.049 248 K CA -1.674 54.551 56.287 -0.103 0.000 1.030 248 K CB 1.177 33.666 32.500 -0.017 0.000 1.261 248 K HN 0.076 nan 8.250 nan 0.000 0.565 249 P HA -0.020 nan 4.420 nan 0.000 0.269 249 P C 0.062 177.423 177.300 0.101 0.000 1.209 249 P CA -0.127 63.041 63.100 0.112 0.000 0.776 249 P CB 0.631 32.387 31.700 0.094 0.000 0.876 250 T N -0.666 113.910 114.554 0.038 0.000 2.816 250 T HA 0.145 4.501 4.350 0.010 0.000 0.282 250 T C 1.133 175.795 174.700 -0.063 0.000 0.993 250 T CA -0.748 61.282 62.100 -0.116 0.000 0.994 250 T CB 0.473 69.149 68.868 -0.320 0.000 1.025 250 T HN 0.220 nan 8.240 nan 0.000 0.529 251 L N -0.195 120.984 121.223 -0.073 0.000 2.093 251 L HA 0.248 4.594 4.340 0.010 0.000 0.208 251 L C 1.081 177.887 176.870 -0.106 0.000 1.085 251 L CA 1.497 56.309 54.840 -0.047 0.000 0.755 251 L CB -0.453 41.581 42.059 -0.042 0.000 0.904 251 L HN 0.599 nan 8.230 nan 0.000 0.435 252 R N -1.558 118.802 120.500 -0.234 0.000 2.686 252 R HA 0.423 4.769 4.340 0.010 0.000 0.283 252 R C -1.675 174.284 176.300 -0.568 0.000 0.978 252 R CA -0.675 55.217 56.100 -0.347 0.000 0.897 252 R CB 1.688 31.755 30.300 -0.388 0.000 1.192 252 R HN -0.025 nan 8.270 nan 0.000 0.457 253 Y N 1.376 121.420 120.300 -0.427 0.000 2.468 253 Y HA 0.465 5.019 4.550 0.008 0.000 0.342 253 Y C -0.528 175.072 175.900 -0.499 0.000 1.021 253 Y CA -0.648 57.266 58.100 -0.311 0.000 1.079 253 Y CB 1.634 39.962 38.460 -0.220 0.000 1.226 253 Y HN 0.382 nan 8.280 nan 0.000 0.460 254 F N 0.270 120.259 119.950 0.065 0.000 2.467 254 F HA 0.233 4.766 4.527 0.010 0.000 0.336 254 F C 1.225 177.043 175.800 0.030 0.000 1.123 254 F CA -0.871 57.160 58.000 0.051 0.000 0.964 254 F CB 2.046 41.017 39.000 -0.048 0.000 1.136 254 F HN 0.582 nan 8.300 nan 0.000 0.447 255 T N -2.064 112.601 114.554 0.186 0.000 3.035 255 T HA 0.025 4.381 4.350 0.010 0.000 0.268 255 T C 0.659 175.405 174.700 0.076 0.000 1.109 255 T CA 1.113 63.283 62.100 0.117 0.000 1.119 255 T CB -0.096 68.841 68.868 0.114 0.000 0.900 255 T HN 0.594 nan 8.240 nan 0.000 0.503 256 T N -0.662 113.915 114.554 0.038 0.000 2.821 256 T HA 0.367 4.723 4.350 0.010 0.000 0.306 256 T C -0.694 173.815 174.700 -0.317 0.000 1.313 256 T CA -0.676 61.364 62.100 -0.098 0.000 1.012 256 T CB 2.092 70.912 68.868 -0.080 0.000 1.298 256 T HN 0.090 nan 8.240 nan 0.000 0.502 257 E N 0.528 120.552 120.200 -0.292 0.000 2.481 257 E HA 0.158 4.514 4.350 0.010 0.000 0.198 257 E C 1.898 178.263 176.600 -0.391 0.000 1.027 257 E CA -0.325 55.850 56.400 -0.376 0.000 0.900 257 E CB 0.279 29.844 29.700 -0.225 0.000 0.993 257 E HN 0.414 nan 8.360 nan 0.000 0.482 258 R N 0.732 121.035 120.500 -0.328 0.000 2.105 258 R HA -0.154 4.192 4.340 0.010 0.000 0.239 258 R C 1.659 177.905 176.300 -0.090 0.000 1.135 258 R CA 1.563 57.566 56.100 -0.162 0.000 0.967 258 R CB -0.074 30.195 30.300 -0.051 0.000 0.861 258 R HN 0.191 nan 8.270 nan 0.000 0.442 259 F N -1.735 118.213 119.950 -0.003 0.000 2.727 259 F HA 0.243 4.782 4.527 0.019 0.000 0.302 259 F C 1.300 177.086 175.800 -0.024 0.000 1.097 259 F CA -0.366 57.644 58.000 0.016 0.000 1.330 259 F CB -0.509 38.526 39.000 0.058 0.000 1.084 259 F HN -0.143 nan 8.300 nan 0.000 0.578 260 L N 0.815 121.924 121.223 -0.189 0.000 2.042 260 L HA -0.089 4.257 4.340 0.010 0.000 0.210 260 L C -0.245 176.600 176.870 -0.041 0.000 1.076 260 L CA 1.386 56.126 54.840 -0.166 0.000 0.749 260 L CB -2.050 39.800 42.059 -0.347 0.000 0.893 260 L HN 0.111 nan 8.230 nan 0.000 0.432 261 P HA -0.191 nan 4.420 nan 0.000 0.215 261 P C 1.954 179.298 177.300 0.074 0.000 1.157 261 P CA 1.409 64.518 63.100 0.015 0.000 0.868 261 P CB 0.068 31.775 31.700 0.011 0.000 0.788 262 L N -1.631 119.670 121.223 0.130 0.000 2.012 262 L HA -0.193 4.153 4.340 0.010 0.000 0.210 262 L C 2.414 179.406 176.870 0.203 0.000 1.073 262 L CA 1.093 56.056 54.840 0.205 0.000 0.748 262 L CB -1.119 41.103 42.059 0.272 0.000 0.891 262 L HN -0.021 nan 8.230 nan 0.000 0.431 263 L N -0.350 120.973 121.223 0.167 0.000 1.990 263 L HA -0.237 4.109 4.340 0.010 0.000 0.213 263 L C 2.775 179.674 176.870 0.049 0.000 1.072 263 L CA 1.819 56.717 54.840 0.098 0.000 0.755 263 L CB -0.621 41.502 42.059 0.106 0.000 0.889 263 L HN 0.135 nan 8.230 nan 0.000 0.432 264 R N -0.663 119.857 120.500 0.033 0.000 2.081 264 R HA -0.179 4.167 4.340 0.010 0.000 0.235 264 R C 2.249 178.574 176.300 0.041 0.000 1.131 264 R CA 1.941 58.050 56.100 0.016 0.000 0.960 264 R CB -0.917 29.380 30.300 -0.006 0.000 0.856 264 R HN 0.581 nan 8.270 nan 0.000 0.436 265 M N 0.402 120.047 119.600 0.074 0.000 2.080 265 M HA -0.211 4.275 4.480 0.010 0.000 0.260 265 M C 2.414 178.787 176.300 0.123 0.000 1.068 265 M CA 1.773 57.133 55.300 0.099 0.000 1.109 265 M CB -0.200 32.480 32.600 0.134 0.000 1.342 265 M HN -0.042 nan 8.290 nan 0.000 0.405 266 R N 0.600 121.188 120.500 0.145 0.000 2.073 266 R HA -0.128 4.218 4.340 0.010 0.000 0.234 266 R C 2.030 178.349 176.300 0.032 0.000 1.134 266 R CA 1.922 58.073 56.100 0.085 0.000 0.952 266 R CB -0.520 29.706 30.300 -0.124 0.000 0.850 266 R HN 0.535 nan 8.270 nan 0.000 0.433 267 L N 0.499 121.731 121.223 0.016 0.000 2.291 267 L HA -0.092 4.254 4.340 0.010 0.000 0.214 267 L C 1.135 178.015 176.870 0.018 0.000 1.120 267 L CA 0.709 55.554 54.840 0.008 0.000 0.799 267 L CB -0.253 41.804 42.059 -0.002 0.000 0.925 267 L HN 0.173 nan 8.230 nan 0.000 0.446 268 D N -0.862 119.555 120.400 0.029 0.000 2.349 268 D HA -0.029 4.617 4.640 0.010 0.000 0.215 268 D C 0.319 176.639 176.300 0.034 0.000 1.016 268 D CA 0.700 54.717 54.000 0.027 0.000 0.870 268 D CB 0.186 41.002 40.800 0.027 0.000 0.917 268 D HN 0.149 nan 8.370 nan 0.000 0.524 269 D N -0.124 120.304 120.400 0.046 0.000 2.404 269 D HA 0.186 4.833 4.640 0.010 0.000 0.267 269 D C -2.007 174.323 176.300 0.050 0.000 1.194 269 D CA -2.093 51.937 54.000 0.049 0.000 0.910 269 D CB 1.527 42.363 40.800 0.061 0.000 1.090 269 D HN -0.228 nan 8.370 nan 0.000 0.511 270 P HA -0.155 nan 4.420 nan 0.000 0.220 270 P C 1.383 178.705 177.300 0.036 0.000 1.144 270 P CA 0.957 64.077 63.100 0.032 0.000 0.800 270 P CB 0.180 31.895 31.700 0.023 0.000 0.772 271 S N -1.464 114.259 115.700 0.038 0.000 2.442 271 S HA -0.006 4.470 4.470 0.010 0.000 0.236 271 S C 1.934 176.565 174.600 0.052 0.000 1.007 271 S CA 1.208 59.430 58.200 0.037 0.000 0.965 271 S CB -1.486 61.733 63.200 0.032 0.000 0.773 271 S HN 0.311 nan 8.310 nan 0.000 0.504 272 G N 0.521 109.365 108.800 0.074 0.000 2.234 272 G HA2 -0.377 3.589 3.960 0.010 0.000 0.260 272 G HA3 -0.377 3.589 3.960 0.010 0.000 0.260 272 G C 1.133 176.113 174.900 0.134 0.000 0.987 272 G CA 1.050 46.220 45.100 0.117 0.000 0.625 272 G HN 0.946 nan 8.290 nan 0.000 0.532 273 S N 0.479 116.231 115.700 0.086 0.000 2.370 273 S HA -0.153 4.323 4.470 0.010 0.000 0.226 273 S C 2.243 176.883 174.600 0.067 0.000 1.033 273 S CA 2.047 60.285 58.200 0.064 0.000 1.011 273 S CB -0.303 62.921 63.200 0.039 0.000 0.852 273 S HN 0.547 nan 8.310 nan 0.000 0.457 274 N N 0.128 118.878 118.700 0.083 0.000 2.142 274 N HA -0.069 4.677 4.740 0.010 0.000 0.186 274 N C 1.462 177.025 175.510 0.087 0.000 1.023 274 N CA 1.489 54.584 53.050 0.075 0.000 0.852 274 N CB -0.857 37.678 38.487 0.080 0.000 0.998 274 N HN 0.630 nan 8.380 nan 0.000 0.424 275 Y N 1.861 122.192 120.300 0.051 0.000 2.114 275 Y HA -0.185 4.373 4.550 0.015 0.000 0.284 275 Y C 2.239 178.184 175.900 0.075 0.000 1.143 275 Y CA 1.306 59.445 58.100 0.065 0.000 1.135 275 Y CB -0.530 37.972 38.460 0.071 0.000 0.980 275 Y HN -0.193 nan 8.280 nan 0.000 0.499 276 V N -0.245 119.679 119.914 0.015 0.000 2.287 276 V HA -0.383 3.743 4.120 0.010 0.000 0.248 276 V C 2.302 178.356 176.094 -0.066 0.000 1.053 276 V CA 2.552 64.830 62.300 -0.037 0.000 1.027 276 V CB -1.258 30.604 31.823 0.065 0.000 0.646 276 V HN 0.513 nan 8.190 nan 0.000 0.447 277 T N 0.311 114.847 114.554 -0.030 0.000 2.674 277 T HA -0.178 4.178 4.350 0.010 0.000 0.265 277 T C 2.064 176.759 174.700 -0.009 0.000 1.039 277 T CA 1.738 63.834 62.100 -0.006 0.000 1.150 277 T CB -0.512 68.355 68.868 -0.002 0.000 0.864 277 T HN 0.582 nan 8.240 nan 0.000 0.427 278 A N 1.195 123.975 122.820 -0.067 0.000 1.902 278 A HA -0.096 4.230 4.320 0.010 0.000 0.217 278 A C 2.246 179.752 177.584 -0.130 0.000 1.181 278 A CA 1.978 53.970 52.037 -0.075 0.000 0.623 278 A CB -0.644 18.320 19.000 -0.059 0.000 0.818 278 A HN 0.422 nan 8.150 nan 0.000 0.443 279 M N -1.195 118.222 119.600 -0.305 0.000 2.200 279 M HA -0.078 4.408 4.480 0.010 0.000 0.265 279 M C 1.933 178.178 176.300 -0.092 0.000 1.066 279 M CA 1.875 57.007 55.300 -0.280 0.000 1.127 279 M CB -0.728 31.527 32.600 -0.575 0.000 1.379 279 M HN 0.629 nan 8.290 nan 0.000 0.420 280 H N 0.173 119.213 119.070 -0.049 0.000 2.321 280 H HA -0.082 4.479 4.556 0.009 0.000 0.300 280 H C 1.997 177.409 175.328 0.140 0.000 1.087 280 H CA 1.862 58.007 56.048 0.162 0.000 1.319 280 H CB 0.093 29.937 29.762 0.137 0.000 1.379 280 H HN 0.369 nan 8.280 nan 0.000 0.501 281 R N 0.222 120.817 120.500 0.159 0.000 2.075 281 R HA -0.143 4.203 4.340 0.010 0.000 0.232 281 R C 2.426 178.692 176.300 -0.057 0.000 1.126 281 R CA 1.453 57.603 56.100 0.083 0.000 0.963 281 R CB -0.229 30.113 30.300 0.070 0.000 0.858 281 R HN 0.376 nan 8.270 nan 0.000 0.435 282 E N 0.776 120.912 120.200 -0.106 0.000 2.058 282 E HA -0.160 4.196 4.350 0.010 0.000 0.194 282 E C 1.787 178.085 176.600 -0.502 0.000 0.997 282 E CA 1.612 57.904 56.400 -0.180 0.000 0.801 282 E CB -0.066 29.570 29.700 -0.106 0.000 0.746 282 E HN 0.060 nan 8.360 nan 0.000 0.450 283 V N -0.547 118.982 119.914 -0.641 0.000 2.346 283 V HA -0.082 4.044 4.120 0.010 0.000 0.244 283 V C 1.514 177.062 176.094 -0.909 0.000 1.037 283 V CA 1.570 63.202 62.300 -1.114 0.000 1.029 283 V CB -0.421 30.790 31.823 -1.020 0.000 0.663 283 V HN 0.268 nan 8.190 nan 0.000 0.454 284 F N 0.438 120.189 119.950 -0.331 0.000 2.695 284 F HA 0.570 5.101 4.527 0.008 0.000 0.303 284 F C 1.569 177.301 175.800 -0.112 0.000 1.091 284 F CA 0.115 57.979 58.000 -0.226 0.000 1.300 284 F CB -0.731 38.035 39.000 -0.390 0.000 1.071 284 F HN 0.227 nan 8.300 nan 0.000 0.578 285 G N 0.000 108.801 108.800 0.002 0.000 5.446 285 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 285 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 285 G CA 0.000 45.127 45.100 0.044 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925