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 2isk_1_A DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.004 0.000 1.165 9 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 9 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 10 T N -0.122 114.437 114.554 0.008 0.000 2.883 10 T HA 0.842 5.595 4.350 0.671 0.000 0.284 10 T C -0.234 174.475 174.700 0.015 0.000 1.041 10 T CA 0.162 62.269 62.100 0.012 0.000 1.007 10 T CB 1.696 70.573 68.868 0.015 0.000 1.220 10 T HN 1.125 nan 8.240 nan 0.000 0.552 11 A N 0.870 123.700 122.820 0.018 0.000 2.425 11 A HA 0.720 5.443 4.320 0.671 0.000 0.249 11 A C 0.245 177.847 177.584 0.031 0.000 1.084 11 A CA 0.098 52.148 52.037 0.021 0.000 0.781 11 A CB -0.513 18.499 19.000 0.020 0.000 1.019 11 A HN 1.298 nan 8.150 nan 0.000 0.490 12 A N 0.934 123.774 122.820 0.033 0.000 2.593 12 A HA 0.987 5.710 4.320 0.671 0.000 0.290 12 A C -0.070 177.541 177.584 0.045 0.000 1.126 12 A CA -0.077 51.989 52.037 0.048 0.000 0.695 12 A CB 1.460 20.484 19.000 0.039 0.000 1.290 12 A HN 2.454 nan 8.150 nan 0.000 0.414 13 G N -1.466 107.373 108.800 0.064 0.000 2.451 13 G HA2 0.688 5.051 3.960 0.671 0.000 0.292 13 G HA3 0.688 5.051 3.960 0.671 0.000 0.292 13 G C -0.338 174.603 174.900 0.069 0.000 1.427 13 G CA 0.198 45.330 45.100 0.052 0.000 0.792 13 G HN 1.977 nan 8.290 nan 0.000 0.498 14 A N -0.214 122.634 122.820 0.046 0.000 2.520 14 A HA 0.531 5.254 4.320 0.671 0.000 0.235 14 A C 0.137 177.838 177.584 0.195 0.000 1.065 14 A CA 0.050 52.111 52.037 0.039 0.000 0.764 14 A CB -0.180 18.841 19.000 0.036 0.000 1.002 14 A HN 0.637 nan 8.150 nan 0.000 0.502 15 F N 1.004 120.965 119.950 0.019 0.000 2.480 15 F HA 0.239 5.169 4.527 0.672 0.000 0.319 15 F C 1.749 177.563 175.800 0.024 0.000 1.230 15 F CA -0.294 57.716 58.000 0.017 0.000 1.285 15 F CB 0.184 39.193 39.000 0.015 0.000 1.208 15 F HN 0.747 nan 8.300 nan 0.000 0.579 16 S N -0.386 115.428 115.700 0.191 0.000 2.608 16 S HA 0.051 4.924 4.470 0.671 0.000 0.261 16 S C 1.354 176.026 174.600 0.120 0.000 1.314 16 S CA -0.026 58.238 58.200 0.106 0.000 0.992 16 S CB 0.881 64.107 63.200 0.044 0.000 0.935 16 S HN 0.624 nan 8.310 nan 0.000 0.564 17 S N 0.536 116.285 115.700 0.083 0.000 2.359 17 S HA -0.173 4.700 4.470 0.671 0.000 0.224 17 S C 1.421 176.071 174.600 0.084 0.000 1.035 17 S CA 1.793 60.041 58.200 0.079 0.000 1.018 17 S CB -1.010 62.220 63.200 0.050 0.000 0.876 17 S HN 0.765 nan 8.310 nan 0.000 0.448 18 D N 0.798 121.235 120.400 0.060 0.000 2.097 18 D HA -0.082 4.961 4.640 0.671 0.000 0.195 18 D C 2.077 178.418 176.300 0.068 0.000 0.989 18 D CA 1.193 55.224 54.000 0.052 0.000 0.827 18 D CB -0.450 40.365 40.800 0.025 0.000 0.966 18 D HN 0.615 nan 8.370 nan 0.000 0.456 19 E N 0.597 120.833 120.200 0.060 0.000 2.058 19 E HA -0.190 4.562 4.350 0.671 0.000 0.194 19 E C 2.256 178.977 176.600 0.201 0.000 0.997 19 E CA 0.712 57.148 56.400 0.060 0.000 0.801 19 E CB -0.018 29.641 29.700 -0.067 0.000 0.746 19 E HN 0.113 nan 8.360 nan 0.000 0.450 20 R N 0.358 121.013 120.500 0.258 0.000 2.083 20 R HA -0.184 4.559 4.340 0.671 0.000 0.237 20 R C 2.330 178.806 176.300 0.294 0.000 1.137 20 R CA 1.441 57.713 56.100 0.287 0.000 0.951 20 R CB -0.278 30.178 30.300 0.260 0.000 0.851 20 R HN 0.165 nan 8.270 nan 0.000 0.434 21 A N 0.457 123.407 122.820 0.217 0.000 1.908 21 A HA -0.172 4.551 4.320 0.671 0.000 0.218 21 A C 2.317 180.003 177.584 0.171 0.000 1.181 21 A CA 1.840 53.992 52.037 0.191 0.000 0.627 21 A CB -0.842 18.221 19.000 0.105 0.000 0.818 21 A HN 0.511 nan 8.150 nan 0.000 0.445 22 A N -0.582 122.314 122.820 0.126 0.000 1.908 22 A HA -0.023 4.700 4.320 0.671 0.000 0.218 22 A C 2.252 179.889 177.584 0.089 0.000 1.181 22 A CA 1.873 53.965 52.037 0.091 0.000 0.627 22 A CB -0.994 18.044 19.000 0.063 0.000 0.818 22 A HN 0.404 nan 8.150 nan 0.000 0.445 23 V N -1.494 118.475 119.914 0.091 0.000 2.255 23 V HA -0.313 4.210 4.120 0.671 0.000 0.247 23 V C 2.359 178.426 176.094 -0.045 0.000 1.051 23 V CA 2.158 64.458 62.300 0.001 0.000 1.018 23 V CB -1.135 30.645 31.823 -0.072 0.000 0.641 23 V HN 0.684 nan 8.190 nan 0.000 0.445 24 Y N -0.112 120.210 120.300 0.035 0.000 2.333 24 Y HA -0.199 4.755 4.550 0.672 0.000 0.290 24 Y C 2.719 178.625 175.900 0.010 0.000 1.144 24 Y CA 1.778 59.886 58.100 0.013 0.000 1.228 24 Y CB -0.251 38.215 38.460 0.009 0.000 0.985 24 Y HN 0.087 nan 8.280 nan 0.000 0.542 25 R N 0.203 120.798 120.500 0.159 0.000 2.075 25 R HA -0.152 4.591 4.340 0.671 0.000 0.232 25 R C 2.394 178.733 176.300 0.065 0.000 1.126 25 R CA 1.116 57.274 56.100 0.097 0.000 0.963 25 R CB -0.366 29.981 30.300 0.079 0.000 0.858 25 R HN 0.311 nan 8.270 nan 0.000 0.435 26 A N 1.078 123.929 122.820 0.051 0.000 1.877 26 A HA -0.140 4.582 4.320 0.671 0.000 0.216 26 A C 2.141 179.732 177.584 0.011 0.000 1.186 26 A CA 1.321 53.379 52.037 0.034 0.000 0.620 26 A CB -0.509 18.510 19.000 0.031 0.000 0.822 26 A HN 0.330 nan 8.150 nan 0.000 0.443 27 I N -0.541 120.029 120.570 0.000 0.000 2.226 27 I HA -0.265 4.308 4.170 0.671 0.000 0.245 27 I C 2.430 178.539 176.117 -0.013 0.000 1.100 27 I CA 1.733 63.018 61.300 -0.026 0.000 1.374 27 I CB -0.338 37.644 38.000 -0.030 0.000 1.057 27 I HN 0.422 nan 8.210 nan 0.000 0.413 28 E N -0.298 119.922 120.200 0.033 0.000 2.285 28 E HA -0.134 4.618 4.350 0.671 0.000 0.194 28 E C 1.838 178.447 176.600 0.015 0.000 0.997 28 E CA 1.585 58.002 56.400 0.029 0.000 0.845 28 E CB 0.104 29.838 29.700 0.057 0.000 0.782 28 E HN 0.576 nan 8.360 nan 0.000 0.491 29 T N -1.193 113.373 114.554 0.020 0.000 3.001 29 T HA 0.091 4.844 4.350 0.671 0.000 0.251 29 T C 0.769 175.485 174.700 0.026 0.000 1.040 29 T CA -0.578 61.538 62.100 0.026 0.000 0.985 29 T CB -0.076 68.815 68.868 0.038 0.000 1.011 29 T HN -0.014 nan 8.240 nan 0.000 0.509 30 R N 1.512 122.014 120.500 0.003 0.000 2.679 30 R HA 0.515 5.258 4.340 0.671 0.000 0.268 30 R C -0.081 176.213 176.300 -0.011 0.000 1.044 30 R CA -0.333 55.774 56.100 0.012 0.000 1.105 30 R CB 0.360 30.631 30.300 -0.047 0.000 0.989 30 R HN 0.058 nan 8.270 nan 0.000 0.447 31 R N 0.889 121.446 120.500 0.096 0.000 2.836 31 R HA 0.198 4.941 4.340 0.671 0.000 0.269 31 R C -1.278 175.215 176.300 0.322 0.000 1.010 31 R CA -1.126 55.044 56.100 0.117 0.000 0.930 31 R CB 1.771 32.144 30.300 0.122 0.000 1.218 31 R HN 0.859 nan 8.270 nan 0.000 0.473 32 D N 0.783 121.365 120.400 0.304 0.000 2.339 32 D HA 0.238 5.280 4.640 0.671 0.000 0.241 32 D C -0.653 175.776 176.300 0.213 0.000 1.183 32 D CA -0.257 54.034 54.000 0.485 0.000 0.859 32 D CB 0.926 41.982 40.800 0.426 0.000 1.067 32 D HN 0.054 nan 8.370 nan 0.000 0.484 33 V N 5.100 125.112 119.914 0.163 0.000 2.509 33 V HA 0.384 4.906 4.120 0.671 0.000 0.284 33 V C 0.955 176.929 176.094 -0.200 0.000 1.047 33 V CA -0.270 61.947 62.300 -0.139 0.000 0.952 33 V CB 1.494 33.059 31.823 -0.431 0.000 0.988 33 V HN 0.623 nan 8.190 nan 0.000 0.469 34 R N 1.735 122.082 120.500 -0.255 0.000 2.302 34 R HA 0.200 4.943 4.340 0.671 0.000 0.187 34 R C 0.952 177.197 176.300 -0.092 0.000 0.904 34 R CA 0.090 56.154 56.100 -0.060 0.000 1.105 34 R CB 0.032 30.322 30.300 -0.017 0.000 1.239 34 R HN 0.682 nan 8.270 nan 0.000 0.620 35 D N -0.186 120.123 120.400 -0.152 0.000 2.433 35 D HA 0.053 5.096 4.640 0.671 0.000 0.211 35 D C 0.195 176.442 176.300 -0.089 0.000 1.114 35 D CA 0.344 54.311 54.000 -0.055 0.000 0.837 35 D CB 0.576 41.382 40.800 0.010 0.000 0.984 35 D HN -0.006 nan 8.370 nan 0.000 0.505 36 E N -0.703 119.354 120.200 -0.239 0.000 2.444 36 E HA 0.172 4.924 4.350 0.671 0.000 0.191 36 E C -0.361 176.176 176.600 -0.104 0.000 1.041 36 E CA -0.244 56.068 56.400 -0.146 0.000 0.883 36 E CB -0.177 29.451 29.700 -0.121 0.000 1.024 36 E HN 0.168 nan 8.360 nan 0.000 0.470 37 F N 1.188 121.166 119.950 0.047 0.000 2.578 37 F HA 0.048 4.976 4.527 0.668 0.000 0.376 37 F C 0.914 176.745 175.800 0.052 0.000 1.085 37 F CA -0.095 57.929 58.000 0.041 0.000 1.260 37 F CB 0.060 39.071 39.000 0.017 0.000 1.095 37 F HN -0.085 nan 8.300 nan 0.000 0.573 38 L N 6.068 127.462 121.223 0.284 0.000 2.439 38 L HA 0.246 4.989 4.340 0.671 0.000 0.259 38 L C -1.048 175.937 176.870 0.190 0.000 1.129 38 L CA -1.664 53.299 54.840 0.205 0.000 0.803 38 L CB 0.855 43.042 42.059 0.213 0.000 1.161 38 L HN 0.416 nan 8.230 nan 0.000 0.462 39 P HA -0.040 nan 4.420 nan 0.000 0.231 39 P C -0.147 177.216 177.300 0.106 0.000 1.168 39 P CA 0.451 63.608 63.100 0.094 0.000 0.779 39 P CB 0.271 32.006 31.700 0.058 0.000 0.844 40 E N 2.018 122.317 120.200 0.166 0.000 2.417 40 E HA 0.141 4.894 4.350 0.671 0.000 0.261 40 E C -2.227 174.515 176.600 0.236 0.000 1.000 40 E CA -1.534 54.977 56.400 0.184 0.000 0.919 40 E CB -0.688 29.110 29.700 0.162 0.000 0.955 40 E HN 0.278 nan 8.360 nan 0.000 0.455 41 P HA 0.013 nan 4.420 nan 0.000 0.271 41 P C -0.866 176.524 177.300 0.151 0.000 1.216 41 P CA -0.378 62.771 63.100 0.080 0.000 0.776 41 P CB 0.529 32.252 31.700 0.038 0.000 0.881 42 L N 1.855 123.094 121.223 0.027 0.000 2.439 42 L HA 0.196 4.939 4.340 0.671 0.000 0.269 42 L C 1.090 177.991 176.870 0.052 0.000 1.179 42 L CA 0.551 55.407 54.840 0.026 0.000 0.828 42 L CB -0.124 41.817 42.059 -0.195 0.000 1.106 42 L HN 0.416 nan 8.230 nan 0.000 0.467 43 S N 1.042 116.802 115.700 0.099 0.000 2.614 43 S HA 0.206 5.079 4.470 0.671 0.000 0.265 43 S C 0.893 175.496 174.600 0.004 0.000 1.303 43 S CA -0.640 57.589 58.200 0.049 0.000 1.000 43 S CB 0.881 64.116 63.200 0.059 0.000 0.935 43 S HN 0.569 nan 8.310 nan 0.000 0.551 44 E N 1.331 121.527 120.200 -0.008 0.000 2.077 44 E HA -0.141 4.612 4.350 0.671 0.000 0.193 44 E C 1.904 178.487 176.600 -0.029 0.000 0.989 44 E CA 1.498 57.883 56.400 -0.026 0.000 0.800 44 E CB -0.462 29.225 29.700 -0.022 0.000 0.746 44 E HN 0.832 nan 8.360 nan 0.000 0.452 45 E N 0.341 120.534 120.200 -0.013 0.000 2.110 45 E HA -0.175 4.578 4.350 0.671 0.000 0.193 45 E C 2.092 178.683 176.600 -0.016 0.000 0.988 45 E CA 0.595 56.987 56.400 -0.012 0.000 0.804 45 E CB -0.102 29.598 29.700 -0.000 0.000 0.745 45 E HN 0.058 nan 8.360 nan 0.000 0.458 46 L N 1.056 122.277 121.223 -0.004 0.000 2.044 46 L HA -0.100 4.643 4.340 0.671 0.000 0.205 46 L C 2.028 178.859 176.870 -0.065 0.000 1.075 46 L CA 1.441 56.276 54.840 -0.009 0.000 0.747 46 L CB -0.310 41.772 42.059 0.038 0.000 0.903 46 L HN 0.070 nan 8.230 nan 0.000 0.435 47 I N -0.038 120.481 120.570 -0.086 0.000 2.163 47 I HA -0.319 4.254 4.170 0.671 0.000 0.243 47 I C 2.605 178.633 176.117 -0.148 0.000 1.085 47 I CA 1.285 62.502 61.300 -0.137 0.000 1.347 47 I CB -0.696 37.224 38.000 -0.133 0.000 1.044 47 I HN 0.382 nan 8.210 nan 0.000 0.408 48 A N 0.736 123.492 122.820 -0.106 0.000 1.940 48 A HA -0.213 4.509 4.320 0.671 0.000 0.219 48 A C 2.401 179.926 177.584 -0.098 0.000 1.176 48 A CA 1.509 53.485 52.037 -0.101 0.000 0.631 48 A CB -0.558 18.405 19.000 -0.062 0.000 0.814 48 A HN 0.338 nan 8.150 nan 0.000 0.446 49 R N -0.718 119.736 120.500 -0.077 0.000 2.092 49 R HA 0.010 4.753 4.340 0.671 0.000 0.231 49 R C 2.029 178.273 176.300 -0.094 0.000 1.119 49 R CA 1.259 57.322 56.100 -0.062 0.000 0.970 49 R CB -0.446 29.832 30.300 -0.036 0.000 0.864 49 R HN 0.525 nan 8.270 nan 0.000 0.440 50 L N 0.532 121.675 121.223 -0.133 0.000 2.044 50 L HA -0.146 4.597 4.340 0.671 0.000 0.205 50 L C 2.386 179.093 176.870 -0.271 0.000 1.075 50 L CA 1.126 55.860 54.840 -0.176 0.000 0.747 50 L CB -0.428 41.512 42.059 -0.197 0.000 0.903 50 L HN 0.178 nan 8.230 nan 0.000 0.435 51 L N -0.426 120.584 121.223 -0.355 0.000 2.093 51 L HA -0.103 4.640 4.340 0.671 0.000 0.208 51 L C 2.698 179.374 176.870 -0.324 0.000 1.085 51 L CA 1.224 55.725 54.840 -0.565 0.000 0.755 51 L CB -1.213 40.487 42.059 -0.599 0.000 0.904 51 L HN 0.318 nan 8.230 nan 0.000 0.435 52 G N -0.057 108.645 108.800 -0.164 0.000 2.440 52 G HA2 -0.267 4.096 3.960 0.671 0.000 0.218 52 G HA3 -0.267 4.096 3.960 0.671 0.000 0.218 52 G C 1.785 176.681 174.900 -0.006 0.000 1.154 52 G CA 0.889 45.972 45.100 -0.029 0.000 0.767 52 G HN 0.467 nan 8.290 nan 0.000 0.552 53 A N 1.113 123.893 122.820 -0.067 0.000 1.898 53 A HA 0.308 5.031 4.320 0.671 0.000 0.216 53 A C 2.816 180.348 177.584 -0.088 0.000 1.181 53 A CA 2.179 54.184 52.037 -0.053 0.000 0.620 53 A CB -0.763 18.203 19.000 -0.056 0.000 0.819 53 A HN 0.789 nan 8.150 nan 0.000 0.442 54 A N -1.229 121.482 122.820 -0.181 0.000 1.933 54 A HA -0.183 4.540 4.320 0.671 0.000 0.218 54 A C 2.025 179.407 177.584 -0.336 0.000 1.175 54 A CA 2.028 53.904 52.037 -0.268 0.000 0.628 54 A CB -0.812 17.978 19.000 -0.350 0.000 0.814 54 A HN 0.681 nan 8.150 nan 0.000 0.444 55 H N 0.058 118.985 119.070 -0.238 0.000 2.521 55 H HA 0.033 4.990 4.556 0.668 0.000 0.286 55 H C 1.608 177.047 175.328 0.186 0.000 1.034 55 H CA 1.443 57.518 56.048 0.044 0.000 1.278 55 H CB 0.053 29.927 29.762 0.187 0.000 1.386 55 H HN 0.480 nan 8.280 nan 0.000 0.567 56 Q N -0.115 119.726 119.800 0.067 0.000 2.403 56 Q HA 0.233 4.976 4.340 0.671 0.000 0.203 56 Q C 0.567 176.617 176.000 0.083 0.000 0.932 56 Q CA 0.356 56.200 55.803 0.069 0.000 0.945 56 Q CB 0.399 29.169 28.738 0.053 0.000 1.045 56 Q HN 0.408 nan 8.270 nan 0.000 0.511 57 A N 3.346 126.188 122.820 0.036 0.000 2.366 57 A HA 0.371 5.093 4.320 0.671 0.000 0.249 57 A C -1.948 175.811 177.584 0.292 0.000 1.084 57 A CA -0.983 51.096 52.037 0.071 0.000 0.794 57 A CB -0.206 18.722 19.000 -0.120 0.000 1.034 57 A HN -0.007 nan 8.150 nan 0.000 0.491 58 P HA 0.346 nan 4.420 nan 0.000 0.274 58 P C -0.638 176.913 177.300 0.418 0.000 1.246 58 P CA -0.096 63.175 63.100 0.285 0.000 0.795 58 P CB 1.148 32.953 31.700 0.176 0.000 1.006 59 S N -0.676 115.237 115.700 0.355 0.000 2.543 59 S HA 0.203 5.075 4.470 0.671 0.000 0.273 59 S C -0.592 174.123 174.600 0.191 0.000 1.152 59 S CA -0.941 57.425 58.200 0.277 0.000 0.910 59 S CB 0.978 64.236 63.200 0.096 0.000 1.105 59 S HN 0.355 nan 8.310 nan 0.000 0.465 60 V N 3.745 123.742 119.914 0.138 0.000 2.644 60 V HA 0.407 4.930 4.120 0.671 0.000 0.305 60 V C 1.622 177.768 176.094 0.086 0.000 1.053 60 V CA 2.099 64.461 62.300 0.103 0.000 1.186 60 V CB -0.110 31.759 31.823 0.076 0.000 0.895 60 V HN 2.374 nan 8.190 nan 0.000 0.490 61 G N 6.022 114.881 108.800 0.098 0.000 2.244 61 G HA2 -0.327 4.036 3.960 0.671 0.000 0.274 61 G HA3 -0.327 4.036 3.960 0.671 0.000 0.274 61 G C 0.446 175.453 174.900 0.177 0.000 1.002 61 G CA 0.590 45.751 45.100 0.101 0.000 0.740 61 G HN 2.113 nan 8.290 nan 0.000 0.516 62 F N -2.041 117.897 119.950 -0.021 0.000 3.067 62 F HA -0.259 4.668 4.527 0.667 0.000 0.279 62 F C 1.500 177.242 175.800 -0.096 0.000 0.945 62 F CA 1.301 59.275 58.000 -0.043 0.000 0.948 62 F CB -1.393 37.593 39.000 -0.022 0.000 0.898 62 F HN 0.445 nan 8.300 nan 0.000 0.746 63 M N 0.423 119.950 119.600 -0.122 0.000 2.175 63 M HA -0.134 4.749 4.480 0.671 0.000 0.264 63 M C 1.175 177.191 176.300 -0.474 0.000 1.063 63 M CA 2.408 57.562 55.300 -0.244 0.000 1.119 63 M CB -0.093 32.410 32.600 -0.161 0.000 1.377 63 M HN 0.455 nan 8.290 nan 0.000 0.415 64 Q N -0.356 119.034 119.800 -0.685 0.000 2.452 64 Q HA -0.169 4.574 4.340 0.671 0.000 0.318 64 Q C -1.837 173.488 176.000 -1.126 0.000 1.386 64 Q CA 0.249 55.308 55.803 -1.240 0.000 0.872 64 Q CB -1.522 26.696 28.738 -0.867 0.000 1.151 64 Q HN 0.472 nan 8.270 nan 0.000 0.417 65 P HA -0.148 nan 4.420 nan 0.000 0.234 65 P C -0.045 177.062 177.300 -0.322 0.000 1.167 65 P CA 0.949 63.793 63.100 -0.427 0.000 0.763 65 P CB -0.149 31.422 31.700 -0.215 0.000 0.835 66 W N 1.185 122.408 121.300 -0.130 0.000 2.215 66 W HA 0.558 5.605 4.660 0.645 0.000 0.342 66 W C -0.453 175.799 176.519 -0.444 0.000 1.237 66 W CA -0.802 56.353 57.345 -0.317 0.000 1.283 66 W CB -0.667 28.549 29.460 -0.406 0.000 1.131 66 W HN -0.241 nan 8.180 nan 0.000 0.606 67 N N 0.239 118.717 118.700 -0.370 0.000 2.329 67 N HA 0.607 5.750 4.740 0.671 0.000 0.282 67 N C -2.040 173.062 175.510 -0.679 0.000 1.198 67 N CA -0.742 52.081 53.050 -0.378 0.000 0.790 67 N CB 1.772 40.154 38.487 -0.175 0.000 1.579 67 N HN 0.303 nan 8.380 nan 0.000 0.475 68 F N 0.564 120.499 119.950 -0.025 0.000 2.499 68 F HA 0.421 5.352 4.527 0.672 0.000 0.333 68 F C -0.511 175.216 175.800 -0.122 0.000 1.138 68 F CA -0.905 57.033 58.000 -0.103 0.000 0.945 68 F CB 1.318 40.244 39.000 -0.124 0.000 1.181 68 F HN 0.020 nan 8.300 nan 0.000 0.435 69 V N 5.118 125.016 119.914 -0.027 0.000 2.348 69 V HA 0.272 4.795 4.120 0.671 0.000 0.270 69 V C 0.145 176.165 176.094 -0.122 0.000 1.037 69 V CA -0.650 61.609 62.300 -0.070 0.000 0.872 69 V CB 1.019 32.785 31.823 -0.095 0.000 1.002 69 V HN 0.555 nan 8.190 nan 0.000 0.464 70 L N 5.892 127.063 121.223 -0.087 0.000 2.369 70 L HA 0.373 5.116 4.340 0.671 0.000 0.279 70 L C -0.315 176.491 176.870 -0.107 0.000 1.108 70 L CA -0.188 54.580 54.840 -0.119 0.000 0.852 70 L CB 0.999 43.003 42.059 -0.092 0.000 1.169 70 L HN 0.363 nan 8.230 nan 0.000 0.452 71 V N 5.375 125.206 119.914 -0.138 0.000 2.334 71 V HA 0.339 4.861 4.120 0.671 0.000 0.281 71 V C 0.633 176.700 176.094 -0.046 0.000 1.016 71 V CA -0.328 61.935 62.300 -0.061 0.000 0.832 71 V CB 1.487 33.304 31.823 -0.010 0.000 0.999 71 V HN 0.757 nan 8.190 nan 0.000 0.439 72 R N 1.644 122.128 120.500 -0.026 0.000 2.435 72 R HA 0.242 4.985 4.340 0.671 0.000 0.221 72 R C 0.470 176.765 176.300 -0.008 0.000 0.885 72 R CA -0.194 55.889 56.100 -0.029 0.000 1.018 72 R CB 0.714 30.991 30.300 -0.039 0.000 1.259 72 R HN 0.655 nan 8.270 nan 0.000 0.597 73 Q N 1.207 121.011 119.800 0.006 0.000 2.337 73 Q HA -0.024 4.718 4.340 0.671 0.000 0.270 73 Q C -0.049 175.963 176.000 0.020 0.000 1.002 73 Q CA -0.108 55.702 55.803 0.012 0.000 0.888 73 Q CB 1.035 29.782 28.738 0.015 0.000 1.222 73 Q HN 0.081 nan 8.270 nan 0.000 0.400 74 D N 2.351 122.756 120.400 0.009 0.000 2.123 74 D HA -0.247 4.795 4.640 0.671 0.000 0.196 74 D C 1.644 177.955 176.300 0.019 0.000 0.992 74 D CA 1.773 55.777 54.000 0.006 0.000 0.833 74 D CB 0.075 40.871 40.800 -0.007 0.000 0.954 74 D HN 0.761 nan 8.370 nan 0.000 0.455 75 E N 0.447 120.661 120.200 0.023 0.000 2.077 75 E HA -0.172 4.581 4.350 0.671 0.000 0.193 75 E C 1.720 178.349 176.600 0.048 0.000 0.989 75 E CA 1.822 58.242 56.400 0.032 0.000 0.800 75 E CB -0.316 29.400 29.700 0.026 0.000 0.746 75 E HN 0.066 nan 8.360 nan 0.000 0.452 76 T N 0.630 115.216 114.554 0.054 0.000 2.708 76 T HA -0.108 4.645 4.350 0.671 0.000 0.266 76 T C 1.884 176.641 174.700 0.094 0.000 1.037 76 T CA 1.500 63.645 62.100 0.075 0.000 1.146 76 T CB -0.240 68.685 68.868 0.094 0.000 0.865 76 T HN 0.213 nan 8.240 nan 0.000 0.435 77 R N 1.005 121.567 120.500 0.104 0.000 2.081 77 R HA -0.090 4.652 4.340 0.671 0.000 0.235 77 R C 2.542 178.914 176.300 0.120 0.000 1.131 77 R CA 1.502 57.674 56.100 0.120 0.000 0.960 77 R CB -0.279 30.074 30.300 0.089 0.000 0.856 77 R HN 0.562 nan 8.270 nan 0.000 0.436 78 E N 0.583 120.845 120.200 0.102 0.000 2.110 78 E HA -0.163 4.590 4.350 0.671 0.000 0.193 78 E C 1.955 178.685 176.600 0.217 0.000 0.988 78 E CA 1.056 57.554 56.400 0.164 0.000 0.804 78 E CB 0.049 29.801 29.700 0.087 0.000 0.745 78 E HN 0.254 nan 8.360 nan 0.000 0.458 79 K N 0.402 120.870 120.400 0.114 0.000 2.026 79 K HA -0.124 4.598 4.320 0.671 0.000 0.208 79 K C 2.173 178.783 176.600 0.016 0.000 1.048 79 K CA 1.246 57.572 56.287 0.066 0.000 0.929 79 K CB -0.079 32.438 32.500 0.029 0.000 0.713 79 K HN 0.007 nan 8.250 nan 0.000 0.439 80 V N -0.000 119.886 119.914 -0.047 0.000 2.427 80 V HA -0.217 4.305 4.120 0.671 0.000 0.248 80 V C 1.843 177.890 176.094 -0.079 0.000 1.051 80 V CA 1.504 63.662 62.300 -0.237 0.000 1.048 80 V CB -0.511 30.956 31.823 -0.592 0.000 0.666 80 V HN 0.493 nan 8.190 nan 0.000 0.456 81 W N 1.037 122.284 121.300 -0.090 0.000 2.363 81 W HA -0.214 4.849 4.660 0.671 0.000 0.296 81 W C 2.395 178.984 176.519 0.116 0.000 1.212 81 W CA 1.874 59.229 57.345 0.016 0.000 1.260 81 W CB -0.197 29.269 29.460 0.010 0.000 1.131 81 W HN 0.240 nan 8.180 nan 0.000 0.530 82 Q N -0.229 119.582 119.800 0.019 0.000 2.119 82 Q HA -0.134 4.609 4.340 0.671 0.000 0.201 82 Q C 2.455 178.354 176.000 -0.169 0.000 0.972 82 Q CA 1.705 57.401 55.803 -0.179 0.000 0.847 82 Q CB -0.592 28.162 28.738 0.026 0.000 0.903 82 Q HN 0.358 nan 8.270 nan 0.000 0.433 83 A N 0.489 123.261 122.820 -0.081 0.000 1.933 83 A HA -0.191 4.531 4.320 0.671 0.000 0.218 83 A C 1.836 179.430 177.584 0.016 0.000 1.175 83 A CA 1.110 53.123 52.037 -0.040 0.000 0.628 83 A CB -0.719 18.229 19.000 -0.087 0.000 0.814 83 A HN 0.504 nan 8.150 nan 0.000 0.444 84 F N 0.578 120.463 119.950 -0.109 0.000 2.113 84 F HA -0.185 4.742 4.527 0.667 0.000 0.297 84 F C 2.416 178.098 175.800 -0.197 0.000 1.103 84 F CA 2.074 60.029 58.000 -0.076 0.000 1.248 84 F CB -0.257 38.682 39.000 -0.102 0.000 0.999 84 F HN 0.188 nan 8.300 nan 0.000 0.475 85 Q N 0.845 120.365 119.800 -0.467 0.000 2.096 85 Q HA -0.203 4.539 4.340 0.671 0.000 0.204 85 Q C 2.353 178.113 176.000 -0.399 0.000 0.982 85 Q CA 1.849 57.314 55.803 -0.563 0.000 0.850 85 Q CB -0.521 27.827 28.738 -0.651 0.000 0.901 85 Q HN 0.547 nan 8.270 nan 0.000 0.422 86 R N 0.174 120.512 120.500 -0.269 0.000 2.080 86 R HA -0.100 4.642 4.340 0.671 0.000 0.236 86 R C 2.260 178.486 176.300 -0.124 0.000 1.137 86 R CA 1.417 57.431 56.100 -0.143 0.000 0.943 86 R CB -0.444 29.822 30.300 -0.057 0.000 0.846 86 R HN 0.222 nan 8.270 nan 0.000 0.431 87 A N 1.109 123.841 122.820 -0.147 0.000 1.968 87 A HA -0.163 4.559 4.320 0.671 0.000 0.217 87 A C 1.882 179.311 177.584 -0.259 0.000 1.169 87 A CA 1.436 53.377 52.037 -0.160 0.000 0.638 87 A CB -0.506 18.378 19.000 -0.194 0.000 0.812 87 A HN 0.278 nan 8.150 nan 0.000 0.446 88 N N 0.247 118.668 118.700 -0.464 0.000 2.166 88 N HA -0.171 4.972 4.740 0.671 0.000 0.186 88 N C 1.406 176.824 175.510 -0.154 0.000 1.019 88 N CA 1.698 54.509 53.050 -0.400 0.000 0.856 88 N CB -0.293 37.702 38.487 -0.820 0.000 0.993 88 N HN 0.499 nan 8.380 nan 0.000 0.426 89 D N 0.059 120.362 120.400 -0.162 0.000 2.117 89 D HA -0.126 4.917 4.640 0.671 0.000 0.197 89 D C 1.559 177.815 176.300 -0.073 0.000 0.987 89 D CA 1.205 55.158 54.000 -0.078 0.000 0.829 89 D CB -0.045 40.711 40.800 -0.074 0.000 0.961 89 D HN 0.373 nan 8.370 nan 0.000 0.460 90 E N -0.079 120.071 120.200 -0.083 0.000 2.085 90 E HA -0.195 4.557 4.350 0.671 0.000 0.194 90 E C 2.138 178.667 176.600 -0.118 0.000 0.994 90 E CA 0.977 57.334 56.400 -0.072 0.000 0.801 90 E CB -0.190 29.490 29.700 -0.033 0.000 0.743 90 E HN 0.375 nan 8.360 nan 0.000 0.453 91 A N 1.619 124.354 122.820 -0.142 0.000 1.858 91 A HA -0.132 4.591 4.320 0.671 0.000 0.216 91 A C 2.434 179.815 177.584 -0.338 0.000 1.190 91 A CA 1.793 53.707 52.037 -0.204 0.000 0.617 91 A CB -0.743 18.194 19.000 -0.105 0.000 0.827 91 A HN 0.299 nan 8.150 nan 0.000 0.443 92 A N -0.633 121.998 122.820 -0.316 0.000 1.902 92 A HA -0.163 4.560 4.320 0.671 0.000 0.217 92 A C 1.895 179.441 177.584 -0.063 0.000 1.181 92 A CA 2.109 53.988 52.037 -0.263 0.000 0.623 92 A CB -0.512 18.512 19.000 0.040 0.000 0.818 92 A HN 0.462 nan 8.150 nan 0.000 0.443 93 E N -0.425 119.730 120.200 -0.074 0.000 2.331 93 E HA -0.097 4.656 4.350 0.671 0.000 0.199 93 E C 1.739 178.282 176.600 -0.095 0.000 1.008 93 E CA 0.962 57.330 56.400 -0.053 0.000 0.843 93 E CB -0.409 29.259 29.700 -0.053 0.000 0.761 93 E HN 0.686 nan 8.360 nan 0.000 0.507 94 M N -0.828 118.653 119.600 -0.200 0.000 2.562 94 M HA 0.059 4.942 4.480 0.671 0.000 0.257 94 M C -0.281 175.753 176.300 -0.445 0.000 1.099 94 M CA 0.304 55.398 55.300 -0.342 0.000 1.099 94 M CB 0.238 32.547 32.600 -0.485 0.000 1.427 94 M HN -0.073 nan 8.290 nan 0.000 0.489 95 F N -1.189 118.696 119.950 -0.107 0.000 2.518 95 F HA 0.477 5.405 4.527 0.668 0.000 0.338 95 F C 0.482 176.272 175.800 -0.017 0.000 1.065 95 F CA -0.744 57.231 58.000 -0.042 0.000 1.012 95 F CB 1.333 40.328 39.000 -0.008 0.000 1.297 95 F HN -0.295 nan 8.300 nan 0.000 0.489 96 S N -1.013 114.828 115.700 0.236 0.000 2.651 96 S HA 0.640 5.513 4.470 0.671 0.000 0.279 96 S C 0.215 174.884 174.600 0.114 0.000 1.148 96 S CA -0.442 57.834 58.200 0.127 0.000 0.837 96 S CB 1.445 64.689 63.200 0.074 0.000 1.138 96 S HN 1.168 nan 8.310 nan 0.000 0.478 97 G N 2.295 111.142 108.800 0.078 0.000 2.684 97 G HA2 -0.431 3.931 3.960 0.671 0.000 0.342 97 G HA3 -0.431 3.931 3.960 0.671 0.000 0.342 97 G C 0.976 175.917 174.900 0.069 0.000 1.316 97 G CA 1.729 46.867 45.100 0.062 0.000 0.994 97 G HN 1.020 nan 8.290 nan 0.000 0.541 98 E N 0.029 120.261 120.200 0.053 0.000 2.049 98 E HA -0.192 4.560 4.350 0.671 0.000 0.198 98 E C 2.462 179.103 176.600 0.068 0.000 1.007 98 E CA 2.326 58.755 56.400 0.049 0.000 0.809 98 E CB -0.304 29.410 29.700 0.024 0.000 0.749 98 E HN 0.444 nan 8.360 nan 0.000 0.450 99 R N 0.423 120.959 120.500 0.060 0.000 2.094 99 R HA -0.188 4.555 4.340 0.671 0.000 0.239 99 R C 2.470 178.854 176.300 0.141 0.000 1.137 99 R CA 2.032 58.171 56.100 0.065 0.000 0.943 99 R CB -1.124 29.192 30.300 0.026 0.000 0.850 99 R HN 0.602 nan 8.270 nan 0.000 0.433 100 Q N -0.136 119.765 119.800 0.168 0.000 2.096 100 Q HA -0.131 4.611 4.340 0.671 0.000 0.204 100 Q C 1.913 178.015 176.000 0.169 0.000 0.982 100 Q CA 1.933 57.852 55.803 0.194 0.000 0.850 100 Q CB -0.071 28.773 28.738 0.177 0.000 0.901 100 Q HN 0.356 nan 8.270 nan 0.000 0.422 101 A N 0.828 123.724 122.820 0.127 0.000 1.877 101 A HA -0.232 4.491 4.320 0.671 0.000 0.216 101 A C 2.025 179.674 177.584 0.108 0.000 1.186 101 A CA 1.894 53.993 52.037 0.102 0.000 0.620 101 A CB -0.516 18.530 19.000 0.076 0.000 0.822 101 A HN 0.262 nan 8.150 nan 0.000 0.443 102 K N -0.977 119.502 120.400 0.132 0.000 2.002 102 K HA -0.172 4.551 4.320 0.671 0.000 0.209 102 K C 1.816 178.481 176.600 0.109 0.000 1.048 102 K CA 1.922 58.298 56.287 0.149 0.000 0.930 102 K CB -0.859 31.781 32.500 0.232 0.000 0.714 102 K HN 0.502 nan 8.250 nan 0.000 0.438 103 Y N 1.132 121.430 120.300 -0.005 0.000 2.139 103 Y HA -0.268 4.683 4.550 0.668 0.000 0.282 103 Y C 1.764 177.574 175.900 -0.150 0.000 1.179 103 Y CA 2.113 60.059 58.100 -0.257 0.000 1.161 103 Y CB 0.004 38.265 38.460 -0.332 0.000 0.970 103 Y HN 0.056 nan 8.280 nan 0.000 0.511 104 R N -0.353 120.224 120.500 0.127 0.000 2.237 104 R HA -0.083 4.660 4.340 0.671 0.000 0.219 104 R C 2.258 178.555 176.300 -0.005 0.000 1.080 104 R CA 1.108 57.255 56.100 0.079 0.000 0.995 104 R CB -0.325 30.050 30.300 0.124 0.000 0.875 104 R HN 0.472 nan 8.270 nan 0.000 0.462 105 S N -0.078 115.606 115.700 -0.027 0.000 2.528 105 S HA 0.104 4.976 4.470 0.671 0.000 0.219 105 S C 0.874 175.432 174.600 -0.069 0.000 0.985 105 S CA -0.155 58.033 58.200 -0.021 0.000 0.914 105 S CB -0.004 63.200 63.200 0.007 0.000 0.776 105 S HN 0.059 nan 8.310 nan 0.000 0.526 106 L N 1.719 122.838 121.223 -0.173 0.000 2.395 106 L HA 0.429 5.172 4.340 0.671 0.000 0.269 106 L C 0.387 177.157 176.870 -0.167 0.000 1.133 106 L CA -0.448 54.257 54.840 -0.225 0.000 0.812 106 L CB 0.639 42.438 42.059 -0.432 0.000 1.125 106 L HN 0.084 nan 8.230 nan 0.000 0.452 107 K N 2.867 123.194 120.400 -0.121 0.000 2.240 107 K HA 0.413 5.135 4.320 0.671 0.000 0.271 107 K C -0.246 176.296 176.600 -0.097 0.000 1.018 107 K CA -0.417 55.835 56.287 -0.059 0.000 0.874 107 K CB 0.788 33.276 32.500 -0.020 0.000 1.098 107 K HN 0.577 nan 8.250 nan 0.000 0.458 108 L N 4.187 125.367 121.223 -0.072 0.000 3.110 108 L HA 0.222 4.965 4.340 0.671 0.000 0.266 108 L C -0.916 175.842 176.870 -0.187 0.000 1.257 108 L CA -0.426 54.362 54.840 -0.085 0.000 1.038 108 L CB -0.009 42.055 42.059 0.007 0.000 1.395 108 L HN 0.649 nan 8.230 nan 0.000 0.566 109 E N -1.708 118.373 120.200 -0.199 0.000 2.381 109 E HA 0.473 5.226 4.350 0.671 0.000 0.281 109 E C -0.371 176.225 176.600 -0.006 0.000 1.151 109 E CA -0.491 55.785 56.400 -0.207 0.000 0.904 109 E CB 0.432 29.703 29.700 -0.716 0.000 1.234 109 E HN -0.057 nan 8.360 nan 0.000 0.427 110 G N 0.764 109.651 108.800 0.145 0.000 4.683 110 G HA2 0.310 4.672 3.960 0.671 0.000 0.273 110 G HA3 0.310 4.672 3.960 0.671 0.000 0.273 110 G C 0.454 175.410 174.900 0.092 0.000 1.065 110 G CA -0.305 44.952 45.100 0.261 0.000 0.837 110 G HN 0.488 nan 8.290 nan 0.000 0.526 111 I N -0.182 120.431 120.570 0.071 0.000 2.248 111 I HA -0.221 4.352 4.170 0.671 0.000 0.248 111 I C 2.764 178.899 176.117 0.030 0.000 1.107 111 I CA 1.175 62.526 61.300 0.085 0.000 1.373 111 I CB 0.043 38.117 38.000 0.123 0.000 1.055 111 I HN 0.152 nan 8.210 nan 0.000 0.418 112 R N 0.094 120.576 120.500 -0.030 0.000 2.223 112 R HA -0.009 4.733 4.340 0.671 0.000 0.198 112 R C 2.161 178.416 176.300 -0.075 0.000 0.984 112 R CA 0.361 56.399 56.100 -0.103 0.000 1.018 112 R CB 0.005 30.133 30.300 -0.287 0.000 0.945 112 R HN 0.272 nan 8.270 nan 0.000 0.479 113 K N 1.187 121.571 120.400 -0.028 0.000 2.098 113 K HA 0.125 4.848 4.320 0.671 0.000 0.203 113 K C 0.363 176.954 176.600 -0.015 0.000 1.051 113 K CA 0.481 56.786 56.287 0.030 0.000 0.957 113 K CB 0.248 32.840 32.500 0.154 0.000 0.738 113 K HN 0.054 nan 8.250 nan 0.000 0.447 114 A N 2.580 125.279 122.820 -0.201 0.000 2.491 114 A HA 0.141 4.864 4.320 0.671 0.000 0.261 114 A C -1.812 175.622 177.584 -0.251 0.000 1.101 114 A CA -1.155 50.589 52.037 -0.488 0.000 0.772 114 A CB 0.136 18.461 19.000 -1.125 0.000 1.043 114 A HN 0.269 nan 8.150 nan 0.000 0.501 115 P HA 0.024 nan 4.420 nan 0.000 0.234 115 P C -0.158 177.063 177.300 -0.131 0.000 1.167 115 P CA 0.678 63.714 63.100 -0.106 0.000 0.763 115 P CB -0.021 31.649 31.700 -0.051 0.000 0.835 116 L N -1.491 119.609 121.223 -0.205 0.000 2.472 116 L HA 0.597 5.340 4.340 0.671 0.000 0.260 116 L C -1.257 175.466 176.870 -0.245 0.000 0.963 116 L CA -0.586 54.133 54.840 -0.201 0.000 0.829 116 L CB 2.459 44.386 42.059 -0.220 0.000 1.348 116 L HN -0.403 nan 8.230 nan 0.000 0.408 117 S N 4.230 119.797 115.700 -0.223 0.000 2.548 117 S HA 0.791 5.664 4.470 0.671 0.000 0.286 117 S C -1.048 173.254 174.600 -0.497 0.000 1.098 117 S CA -0.446 57.554 58.200 -0.332 0.000 0.930 117 S CB 1.557 64.701 63.200 -0.093 0.000 1.070 117 S HN 0.516 nan 8.310 nan 0.000 0.480 118 I N 1.650 121.815 120.570 -0.674 0.000 2.447 118 I HA 0.344 4.916 4.170 0.671 0.000 0.287 118 I C -0.596 175.066 176.117 -0.759 0.000 1.023 118 I CA -0.542 60.424 61.300 -0.557 0.000 1.083 118 I CB 1.620 39.413 38.000 -0.344 0.000 1.245 118 I HN 0.550 nan 8.210 nan 0.000 0.434 119 C N 8.002 126.897 119.300 -0.676 0.000 2.246 119 C HA 0.553 5.416 4.460 0.671 0.000 0.329 119 C C 0.224 175.052 174.990 -0.269 0.000 1.221 119 C CA -0.252 58.439 59.018 -0.545 0.000 1.697 119 C CB -0.299 27.209 27.740 -0.386 0.000 2.312 119 C HN 0.532 nan 8.230 nan 0.000 0.509 120 V N 7.621 127.396 119.914 -0.232 0.000 2.383 120 V HA 0.513 5.036 4.120 0.671 0.000 0.275 120 V C 0.767 176.776 176.094 -0.142 0.000 1.036 120 V CA -0.061 62.117 62.300 -0.203 0.000 0.889 120 V CB 1.394 33.105 31.823 -0.187 0.000 0.985 120 V HN 0.986 nan 8.190 nan 0.000 0.459 121 T N 1.079 115.534 114.554 -0.165 0.000 2.940 121 T HA 0.592 5.345 4.350 0.671 0.000 0.288 121 T C -0.511 174.158 174.700 -0.051 0.000 1.045 121 T CA -0.801 61.249 62.100 -0.083 0.000 1.018 121 T CB 1.864 70.674 68.868 -0.097 0.000 1.151 121 T HN 0.713 nan 8.240 nan 0.000 0.529 122 C N 2.379 121.669 119.300 -0.016 0.000 2.383 122 C HA 0.515 5.378 4.460 0.671 0.000 0.330 122 C C -0.494 174.480 174.990 -0.027 0.000 1.168 122 C CA -0.689 58.328 59.018 -0.001 0.000 1.374 122 C CB -0.331 27.440 27.740 0.052 0.000 2.014 122 C HN 0.983 nan 8.230 nan 0.000 0.439 123 D N 4.598 124.970 120.400 -0.047 0.000 2.383 123 D HA 0.166 5.208 4.640 0.671 0.000 0.245 123 D C 1.365 177.678 176.300 0.021 0.000 1.263 123 D CA -0.128 53.868 54.000 -0.006 0.000 0.936 123 D CB 0.769 41.574 40.800 0.009 0.000 1.053 123 D HN 0.575 nan 8.370 nan 0.000 0.507 124 R N 1.868 122.394 120.500 0.042 0.000 2.200 124 R HA -0.088 4.655 4.340 0.671 0.000 0.234 124 R C 1.563 177.879 176.300 0.028 0.000 1.127 124 R CA 1.054 57.173 56.100 0.031 0.000 0.989 124 R CB -1.242 29.081 30.300 0.037 0.000 0.869 124 R HN 0.488 nan 8.270 nan 0.000 0.459 125 T N -2.881 111.709 114.554 0.061 0.000 3.134 125 T HA 0.219 4.972 4.350 0.671 0.000 0.260 125 T C 0.729 175.407 174.700 -0.037 0.000 1.027 125 T CA -0.547 61.551 62.100 -0.003 0.000 0.913 125 T CB 0.414 69.250 68.868 -0.052 0.000 1.046 125 T HN 0.031 nan 8.240 nan 0.000 0.553 126 R N 0.391 120.872 120.500 -0.033 0.000 2.531 126 R HA 0.501 5.244 4.340 0.671 0.000 0.273 126 R C 1.236 177.488 176.300 -0.080 0.000 1.070 126 R CA 1.077 57.135 56.100 -0.070 0.000 1.112 126 R CB -0.005 30.234 30.300 -0.100 0.000 1.049 126 R HN 0.365 nan 8.270 nan 0.000 0.508 127 G N 0.910 109.658 108.800 -0.086 0.000 2.176 127 G HA2 -0.089 4.274 3.960 0.671 0.000 0.232 127 G HA3 -0.089 4.274 3.960 0.671 0.000 0.232 127 G C 0.473 175.342 174.900 -0.051 0.000 0.986 127 G CA -0.173 44.882 45.100 -0.074 0.000 0.643 127 G HN 1.447 nan 8.290 nan 0.000 0.522 128 G N -1.053 107.716 108.800 -0.051 0.000 2.627 128 G HA2 0.341 4.703 3.960 0.671 0.000 0.214 128 G HA3 0.341 4.703 3.960 0.671 0.000 0.214 128 G C 1.123 176.001 174.900 -0.036 0.000 1.331 128 G CA 1.239 46.315 45.100 -0.041 0.000 0.891 128 G HN 1.855 nan 8.290 nan 0.000 0.539 129 A N -1.255 121.547 122.820 -0.030 0.000 1.933 129 A HA 0.427 5.149 4.320 0.671 0.000 0.218 129 A C 1.225 178.795 177.584 -0.023 0.000 1.175 129 A CA 2.695 54.715 52.037 -0.027 0.000 0.628 129 A CB -0.190 18.796 19.000 -0.023 0.000 0.814 129 A HN 1.899 nan 8.150 nan 0.000 0.444 130 V N -0.586 119.317 119.914 -0.018 0.000 2.623 130 V HA 0.476 4.999 4.120 0.671 0.000 0.304 130 V C -0.783 175.307 176.094 -0.006 0.000 1.054 130 V CA -0.634 61.659 62.300 -0.012 0.000 0.882 130 V CB 1.564 33.383 31.823 -0.006 0.000 1.002 130 V HN 0.237 nan 8.190 nan 0.000 0.424 131 V N 6.505 126.417 119.914 -0.004 0.000 2.435 131 V HA 0.573 5.096 4.120 0.671 0.000 0.290 131 V C -0.021 176.086 176.094 0.021 0.000 1.030 131 V CA -0.623 61.678 62.300 0.001 0.000 0.881 131 V CB 1.576 33.391 31.823 -0.013 0.000 0.983 131 V HN 0.869 nan 8.190 nan 0.000 0.445 132 L N 7.547 128.788 121.223 0.030 0.000 2.578 132 L HA 0.351 5.093 4.340 0.671 0.000 0.279 132 L C 1.418 178.318 176.870 0.050 0.000 1.227 132 L CA 1.597 56.463 54.840 0.044 0.000 0.900 132 L CB 0.328 42.414 42.059 0.046 0.000 1.144 132 L HN 1.222 nan 8.230 nan 0.000 0.496 133 G N 3.964 112.800 108.800 0.059 0.000 2.253 133 G HA2 -0.356 4.007 3.960 0.671 0.000 0.251 133 G HA3 -0.356 4.007 3.960 0.671 0.000 0.251 133 G C 1.100 176.039 174.900 0.065 0.000 0.998 133 G CA 0.554 45.691 45.100 0.062 0.000 0.621 133 G HN 0.736 nan 8.290 nan 0.000 0.524 134 R N 0.941 121.473 120.500 0.054 0.000 2.397 134 R HA 0.188 4.931 4.340 0.671 0.000 0.241 134 R C 2.619 178.946 176.300 0.045 0.000 0.914 134 R CA 1.322 57.441 56.100 0.032 0.000 1.071 134 R CB -0.237 30.063 30.300 0.000 0.000 1.116 134 R HN 0.496 nan 8.270 nan 0.000 0.524 135 T N -2.280 112.332 114.554 0.097 0.000 2.803 135 T HA -0.141 4.611 4.350 0.671 0.000 0.269 135 T C 0.947 175.628 174.700 -0.031 0.000 1.052 135 T CA 1.422 63.567 62.100 0.076 0.000 1.136 135 T CB -0.234 68.746 68.868 0.186 0.000 0.864 135 T HN 0.379 nan 8.240 nan 0.000 0.467 136 H N -0.020 119.049 119.070 -0.002 0.000 2.893 136 H HA 0.462 5.419 4.556 0.667 0.000 0.270 136 H C 0.062 175.388 175.328 -0.003 0.000 1.095 136 H CA -0.558 55.490 56.048 0.000 0.000 1.186 136 H CB 0.516 30.283 29.762 0.008 0.000 1.562 136 H HN 0.271 nan 8.280 nan 0.000 0.536 137 N N 0.800 119.550 118.700 0.083 0.000 2.571 137 N HA 0.073 5.216 4.740 0.671 0.000 0.286 137 N C -2.368 173.118 175.510 -0.040 0.000 1.138 137 N CA -1.576 51.486 53.050 0.020 0.000 0.859 137 N CB 2.021 40.526 38.487 0.030 0.000 1.414 137 N HN -0.058 nan 8.380 nan 0.000 0.529 138 P HA -0.090 nan 4.420 nan 0.000 0.228 138 P C 0.401 177.625 177.300 -0.127 0.000 1.151 138 P CA 1.054 64.112 63.100 -0.069 0.000 0.770 138 P CB 0.582 32.254 31.700 -0.047 0.000 0.786 139 Q N -1.482 118.181 119.800 -0.228 0.000 2.403 139 Q HA 0.143 4.886 4.340 0.671 0.000 0.203 139 Q C 1.834 177.412 176.000 -0.703 0.000 0.932 139 Q CA 0.206 55.746 55.803 -0.438 0.000 0.945 139 Q CB -0.227 28.181 28.738 -0.549 0.000 1.045 139 Q HN 0.131 nan 8.270 nan 0.000 0.511 140 M N 1.321 120.670 119.600 -0.417 0.000 2.279 140 M HA -0.148 4.734 4.480 0.671 0.000 0.264 140 M C 1.281 177.546 176.300 -0.060 0.000 1.062 140 M CA 1.347 56.512 55.300 -0.226 0.000 1.099 140 M CB -0.763 31.811 32.600 -0.044 0.000 1.394 140 M HN 0.280 nan 8.290 nan 0.000 0.426 141 D N -0.064 120.297 120.400 -0.064 0.000 2.149 141 D HA -0.127 4.916 4.640 0.671 0.000 0.201 141 D C 2.116 178.459 176.300 0.071 0.000 0.972 141 D CA 0.989 54.991 54.000 0.003 0.000 0.835 141 D CB -0.914 39.872 40.800 -0.023 0.000 0.966 141 D HN 0.346 nan 8.370 nan 0.000 0.476 142 L N -0.704 120.548 121.223 0.048 0.000 2.056 142 L HA -0.146 4.597 4.340 0.671 0.000 0.207 142 L C 2.558 179.636 176.870 0.347 0.000 1.078 142 L CA 0.833 55.773 54.840 0.168 0.000 0.749 142 L CB -0.526 41.622 42.059 0.149 0.000 0.901 142 L HN -0.034 nan 8.230 nan 0.000 0.433 143 Y N 0.262 120.654 120.300 0.153 0.000 2.181 143 Y HA -0.195 4.447 4.550 0.152 0.000 0.288 143 Y C 2.985 179.004 175.900 0.199 0.000 1.146 143 Y CA 0.749 58.949 58.100 0.167 0.000 1.164 143 Y CB -1.224 37.317 38.460 0.135 0.000 0.982 143 Y HN 0.154 nan 8.280 nan 0.000 0.515 144 S N -0.585 115.342 115.700 0.378 0.000 2.370 144 S HA -0.181 4.692 4.470 0.671 0.000 0.226 144 S C 2.058 176.955 174.600 0.494 0.000 1.033 144 S CA 1.842 60.277 58.200 0.392 0.000 1.011 144 S CB -0.619 62.770 63.200 0.314 0.000 0.852 144 S HN 0.513 nan 8.310 nan 0.000 0.457 145 T N 1.934 116.750 114.554 0.438 0.000 2.867 145 T HA -0.016 4.737 4.350 0.671 0.000 0.268 145 T C 1.897 176.748 174.700 0.251 0.000 1.057 145 T CA 0.943 63.292 62.100 0.415 0.000 1.136 145 T CB -0.323 68.720 68.868 0.292 0.000 0.874 145 T HN 0.212 nan 8.240 nan 0.000 0.466 146 V N 0.833 120.920 119.914 0.287 0.000 2.427 146 V HA -0.176 4.347 4.120 0.671 0.000 0.248 146 V C 2.776 179.003 176.094 0.222 0.000 1.051 146 V CA 1.103 63.578 62.300 0.291 0.000 1.048 146 V CB -0.812 31.226 31.823 0.358 0.000 0.666 146 V HN 0.593 nan 8.190 nan 0.000 0.456 147 C N 0.372 119.794 119.300 0.203 0.000 2.425 147 C HA -0.112 4.751 4.460 0.671 0.000 0.277 147 C C 3.094 178.112 174.990 0.045 0.000 1.280 147 C CA 0.872 59.976 59.018 0.143 0.000 1.744 147 C CB -1.317 26.528 27.740 0.175 0.000 1.989 147 C HN 0.633 nan 8.230 nan 0.000 0.491 148 A N 0.110 122.895 122.820 -0.059 0.000 1.902 148 A HA -0.093 4.630 4.320 0.671 0.000 0.217 148 A C 2.279 179.801 177.584 -0.103 0.000 1.181 148 A CA 2.034 53.902 52.037 -0.281 0.000 0.623 148 A CB -0.690 17.908 19.000 -0.670 0.000 0.818 148 A HN 0.369 nan 8.150 nan 0.000 0.443 149 V N -0.198 119.705 119.914 -0.017 0.000 2.343 149 V HA -0.274 4.249 4.120 0.671 0.000 0.247 149 V C 2.748 178.940 176.094 0.162 0.000 1.051 149 V CA 2.370 64.668 62.300 -0.003 0.000 1.036 149 V CB -0.683 31.088 31.823 -0.087 0.000 0.654 149 V HN 0.695 nan 8.190 nan 0.000 0.451 150 Q N 0.494 120.430 119.800 0.227 0.000 2.119 150 Q HA -0.153 4.590 4.340 0.671 0.000 0.201 150 Q C 1.982 178.088 176.000 0.177 0.000 0.972 150 Q CA 1.779 57.747 55.803 0.274 0.000 0.847 150 Q CB -0.418 28.428 28.738 0.180 0.000 0.903 150 Q HN 0.610 nan 8.270 nan 0.000 0.433 151 N N -0.127 118.622 118.700 0.082 0.000 2.120 151 N HA -0.138 5.005 4.740 0.671 0.000 0.188 151 N C 1.566 177.098 175.510 0.038 0.000 1.024 151 N CA 1.076 54.148 53.050 0.037 0.000 0.852 151 N CB -0.344 38.132 38.487 -0.019 0.000 1.003 151 N HN 0.320 nan 8.380 nan 0.000 0.424 152 L N -0.778 120.451 121.223 0.011 0.000 2.017 152 L HA -0.151 4.591 4.340 0.671 0.000 0.208 152 L C 2.194 179.106 176.870 0.070 0.000 1.073 152 L CA 1.129 55.948 54.840 -0.034 0.000 0.745 152 L CB -0.208 41.773 42.059 -0.131 0.000 0.894 152 L HN 0.290 nan 8.230 nan 0.000 0.432 153 W N -0.045 121.231 121.300 -0.041 0.000 2.338 153 W HA -0.251 4.799 4.660 0.650 0.000 0.304 153 W C 2.321 178.843 176.519 0.005 0.000 1.212 153 W CA 1.206 58.551 57.345 -0.001 0.000 1.264 153 W CB -0.430 29.056 29.460 0.043 0.000 1.142 153 W HN 0.192 nan 8.180 nan 0.000 0.512 154 L N 0.482 121.856 121.223 0.251 0.000 2.072 154 L HA -0.056 4.687 4.340 0.671 0.000 0.205 154 L C 2.691 179.617 176.870 0.094 0.000 1.079 154 L CA 2.280 57.194 54.840 0.123 0.000 0.752 154 L CB -1.751 40.345 42.059 0.061 0.000 0.906 154 L HN -0.044 nan 8.230 nan 0.000 0.436 155 A N -0.786 122.076 122.820 0.071 0.000 1.933 155 A HA -0.123 4.599 4.320 0.671 0.000 0.218 155 A C 2.463 180.073 177.584 0.043 0.000 1.175 155 A CA 1.690 53.750 52.037 0.039 0.000 0.628 155 A CB -0.797 18.206 19.000 0.005 0.000 0.814 155 A HN 0.394 nan 8.150 nan 0.000 0.444 156 A N -0.057 122.794 122.820 0.052 0.000 1.902 156 A HA -0.147 4.575 4.320 0.671 0.000 0.217 156 A C 2.159 179.795 177.584 0.087 0.000 1.181 156 A CA 2.127 54.189 52.037 0.041 0.000 0.623 156 A CB -0.450 18.561 19.000 0.019 0.000 0.818 156 A HN 0.475 nan 8.150 nan 0.000 0.443 157 R N 0.529 121.107 120.500 0.130 0.000 2.083 157 R HA -0.079 4.664 4.340 0.671 0.000 0.237 157 R C 2.032 178.387 176.300 0.091 0.000 1.137 157 R CA 2.170 58.345 56.100 0.125 0.000 0.951 157 R CB -1.039 29.333 30.300 0.121 0.000 0.851 157 R HN 0.378 nan 8.270 nan 0.000 0.434 158 A N 0.564 123.429 122.820 0.074 0.000 2.070 158 A HA -0.071 4.652 4.320 0.671 0.000 0.220 158 A C 1.590 179.212 177.584 0.064 0.000 1.159 158 A CA 1.488 53.561 52.037 0.060 0.000 0.656 158 A CB -0.310 18.718 19.000 0.047 0.000 0.800 158 A HN 0.440 nan 8.150 nan 0.000 0.453 159 E N -1.360 118.884 120.200 0.073 0.000 2.479 159 E HA 0.175 4.928 4.350 0.671 0.000 0.193 159 E C 1.113 177.801 176.600 0.145 0.000 1.049 159 E CA 0.595 57.051 56.400 0.093 0.000 0.870 159 E CB 0.018 29.763 29.700 0.075 0.000 0.944 159 E HN 0.765 nan 8.360 nan 0.000 0.492 160 G N 1.289 110.168 108.800 0.133 0.000 2.136 160 G HA2 -0.255 4.107 3.960 0.671 0.000 0.242 160 G HA3 -0.255 4.107 3.960 0.671 0.000 0.242 160 G C 0.246 175.273 174.900 0.212 0.000 0.989 160 G CA 0.312 45.513 45.100 0.169 0.000 0.682 160 G HN 0.149 nan 8.290 nan 0.000 0.522 161 V N 0.581 120.570 119.914 0.126 0.000 2.427 161 V HA 0.762 5.285 4.120 0.671 0.000 0.286 161 V C 1.089 177.237 176.094 0.090 0.000 1.034 161 V CA -0.039 62.277 62.300 0.027 0.000 0.893 161 V CB 1.630 33.376 31.823 -0.129 0.000 0.982 161 V HN 0.701 nan 8.190 nan 0.000 0.452 162 G N 3.227 112.114 108.800 0.145 0.000 2.400 162 G HA2 0.588 4.950 3.960 0.671 0.000 0.301 162 G HA3 0.588 4.950 3.960 0.671 0.000 0.301 162 G C -0.995 174.073 174.900 0.281 0.000 1.154 162 G CA -0.325 44.902 45.100 0.212 0.000 0.852 162 G HN 0.564 nan 8.290 nan 0.000 0.511 163 V N 0.300 120.345 119.914 0.218 0.000 2.789 163 V HA 0.870 5.393 4.120 0.671 0.000 0.311 163 V C 0.428 176.527 176.094 0.008 0.000 1.073 163 V CA -0.382 61.898 62.300 -0.034 0.000 0.921 163 V CB 2.163 33.666 31.823 -0.533 0.000 1.009 163 V HN 1.120 nan 8.190 nan 0.000 0.426 164 G N 2.033 110.832 108.800 -0.001 0.000 2.662 164 G HA2 0.532 4.894 3.960 0.671 0.000 0.302 164 G HA3 0.532 4.894 3.960 0.671 0.000 0.302 164 G C -1.971 172.936 174.900 0.012 0.000 1.389 164 G CA -0.424 44.745 45.100 0.114 0.000 0.998 164 G HN 0.574 nan 8.290 nan 0.000 0.502 165 W N 3.341 124.568 121.300 -0.121 0.000 2.433 165 W HA 0.618 5.642 4.660 0.607 0.000 0.315 165 W C -1.254 175.303 176.519 0.064 0.000 1.087 165 W CA -1.112 56.201 57.345 -0.053 0.000 1.205 165 W CB 1.735 31.193 29.460 -0.003 0.000 1.288 165 W HN 0.275 nan 8.180 nan 0.000 0.504 166 V N 6.171 126.442 119.914 0.596 0.000 2.376 166 V HA 0.154 4.676 4.120 0.671 0.000 0.287 166 V C 0.591 176.811 176.094 0.210 0.000 1.015 166 V CA -0.399 62.093 62.300 0.320 0.000 0.834 166 V CB 1.167 33.130 31.823 0.233 0.000 1.001 166 V HN 0.597 nan 8.190 nan 0.000 0.428 167 S N 3.614 119.286 115.700 -0.048 0.000 2.593 167 S HA 0.403 5.275 4.470 0.671 0.000 0.236 167 S C 0.242 174.463 174.600 -0.632 0.000 0.991 167 S CA -0.161 57.881 58.200 -0.263 0.000 0.963 167 S CB -0.093 63.071 63.200 -0.060 0.000 0.865 167 S HN 0.549 nan 8.310 nan 0.000 0.488 168 I N 3.972 124.151 120.570 -0.652 0.000 2.276 168 I HA 0.461 5.034 4.170 0.671 0.000 0.290 168 I C -0.879 174.943 176.117 -0.491 0.000 1.109 168 I CA -0.508 60.535 61.300 -0.427 0.000 1.229 168 I CB -0.391 37.565 38.000 -0.073 0.000 1.452 168 I HN 0.330 nan 8.210 nan 0.000 0.497 169 F N 2.690 122.602 119.950 -0.063 0.000 2.952 169 F HA 0.325 5.252 4.527 0.666 0.000 0.329 169 F C -0.936 174.755 175.800 -0.182 0.000 1.137 169 F CA -1.408 56.518 58.000 -0.125 0.000 0.889 169 F CB 0.403 39.380 39.000 -0.037 0.000 1.335 169 F HN 0.057 nan 8.300 nan 0.000 0.449 170 H N 1.909 121.149 119.070 0.283 0.000 2.800 170 H HA 0.173 5.134 4.556 0.674 0.000 0.291 170 H C 1.031 176.449 175.328 0.149 0.000 1.076 170 H CA 0.693 56.841 56.048 0.166 0.000 1.452 170 H CB 1.781 31.583 29.762 0.066 0.000 1.461 170 H HN 0.991 nan 8.280 nan 0.000 0.488 171 E N 2.868 123.222 120.200 0.257 0.000 2.114 171 E HA -0.243 4.510 4.350 0.671 0.000 0.199 171 E C 1.803 178.451 176.600 0.081 0.000 1.008 171 E CA 1.965 58.465 56.400 0.166 0.000 0.810 171 E CB 0.244 30.049 29.700 0.175 0.000 0.739 171 E HN 0.658 nan 8.360 nan 0.000 0.456 172 S N -0.044 115.713 115.700 0.095 0.000 2.400 172 S HA -0.224 4.648 4.470 0.671 0.000 0.232 172 S C 1.778 176.390 174.600 0.019 0.000 1.025 172 S CA 1.508 59.737 58.200 0.048 0.000 0.993 172 S CB -0.306 62.920 63.200 0.044 0.000 0.808 172 S HN 0.379 nan 8.310 nan 0.000 0.478 173 E N 0.419 120.634 120.200 0.025 0.000 2.107 173 E HA 0.020 4.772 4.350 0.671 0.000 0.191 173 E C 1.901 178.458 176.600 -0.071 0.000 0.982 173 E CA 0.938 57.329 56.400 -0.016 0.000 0.809 173 E CB -0.089 29.614 29.700 0.006 0.000 0.756 173 E HN 0.469 nan 8.360 nan 0.000 0.459 174 I N 1.380 121.873 120.570 -0.128 0.000 2.286 174 I HA -0.196 4.376 4.170 0.671 0.000 0.245 174 I C 1.962 178.044 176.117 -0.058 0.000 1.104 174 I CA 1.318 62.506 61.300 -0.186 0.000 1.397 174 I CB -0.813 36.973 38.000 -0.357 0.000 1.072 174 I HN 0.044 nan 8.210 nan 0.000 0.417 175 K N 1.139 121.522 120.400 -0.029 0.000 2.097 175 K HA -0.118 4.605 4.320 0.671 0.000 0.206 175 K C 2.221 178.815 176.600 -0.010 0.000 1.049 175 K CA 1.562 57.844 56.287 -0.009 0.000 0.933 175 K CB -0.189 32.309 32.500 -0.004 0.000 0.717 175 K HN 0.284 nan 8.250 nan 0.000 0.442 176 A N 1.492 124.304 122.820 -0.014 0.000 1.898 176 A HA -0.129 4.594 4.320 0.671 0.000 0.216 176 A C 2.124 179.703 177.584 -0.009 0.000 1.181 176 A CA 1.196 53.226 52.037 -0.011 0.000 0.620 176 A CB -0.531 18.461 19.000 -0.013 0.000 0.819 176 A HN 0.163 nan 8.150 nan 0.000 0.442 177 I N -0.503 120.058 120.570 -0.015 0.000 2.226 177 I HA -0.230 4.343 4.170 0.671 0.000 0.245 177 I C 1.958 178.085 176.117 0.017 0.000 1.100 177 I CA 1.209 62.506 61.300 -0.005 0.000 1.374 177 I CB -0.166 37.821 38.000 -0.023 0.000 1.057 177 I HN 0.256 nan 8.210 nan 0.000 0.413 178 L N -0.067 121.171 121.223 0.026 0.000 2.567 178 L HA 0.243 4.986 4.340 0.671 0.000 0.225 178 L C 1.374 178.250 176.870 0.010 0.000 1.119 178 L CA 0.452 55.312 54.840 0.033 0.000 0.871 178 L CB -0.154 41.939 42.059 0.057 0.000 1.036 178 L HN 0.476 nan 8.230 nan 0.000 0.459 179 G N 1.445 110.246 108.800 0.002 0.000 2.160 179 G HA2 -0.271 4.092 3.960 0.671 0.000 0.244 179 G HA3 -0.271 4.092 3.960 0.671 0.000 0.244 179 G C 0.173 175.063 174.900 -0.018 0.000 1.022 179 G CA -0.244 44.853 45.100 -0.006 0.000 0.741 179 G HN 0.285 nan 8.290 nan 0.000 0.508 180 I N 1.276 121.831 120.570 -0.025 0.000 2.556 180 I HA 0.198 4.771 4.170 0.671 0.000 0.284 180 I C -1.238 174.836 176.117 -0.072 0.000 1.114 180 I CA -1.858 59.410 61.300 -0.054 0.000 1.418 180 I CB 0.682 38.654 38.000 -0.047 0.000 1.394 180 I HN -0.043 nan 8.210 nan 0.000 0.552 181 P HA 0.036 nan 4.420 nan 0.000 0.271 181 P C 0.072 177.289 177.300 -0.138 0.000 1.233 181 P CA -0.243 62.776 63.100 -0.133 0.000 0.789 181 P CB 0.586 32.139 31.700 -0.244 0.000 0.951 182 D N -0.158 120.220 120.400 -0.037 0.000 2.178 182 D HA -0.161 4.882 4.640 0.671 0.000 0.202 182 D C 1.421 177.726 176.300 0.009 0.000 0.974 182 D CA 1.604 55.605 54.000 0.001 0.000 0.841 182 D CB -0.501 40.325 40.800 0.044 0.000 0.953 182 D HN 0.679 nan 8.370 nan 0.000 0.478 183 H N -0.982 118.086 119.070 -0.005 0.000 2.556 183 H HA 0.267 5.225 4.556 0.671 0.000 0.268 183 H C 0.020 175.341 175.328 -0.011 0.000 0.996 183 H CA -0.081 55.961 56.048 -0.010 0.000 1.157 183 H CB -0.040 29.712 29.762 -0.017 0.000 1.355 183 H HN -0.169 nan 8.280 nan 0.000 0.597 184 V N 0.859 120.585 119.914 -0.314 0.000 2.495 184 V HA 0.230 4.753 4.120 0.671 0.000 0.298 184 V C -0.172 175.867 176.094 -0.092 0.000 1.031 184 V CA -1.026 61.138 62.300 -0.226 0.000 0.871 184 V CB 1.905 33.528 31.823 -0.334 0.000 0.988 184 V HN 0.493 nan 8.190 nan 0.000 0.432 185 E N 3.738 123.918 120.200 -0.033 0.000 2.195 185 E HA 0.565 5.318 4.350 0.671 0.000 0.271 185 E C -1.119 175.506 176.600 0.042 0.000 0.923 185 E CA -0.787 55.625 56.400 0.020 0.000 0.790 185 E CB 1.749 31.478 29.700 0.048 0.000 1.155 185 E HN 0.636 nan 8.360 nan 0.000 0.402 186 I N 5.138 125.756 120.570 0.081 0.000 2.396 186 I HA 0.031 4.604 4.170 0.671 0.000 0.289 186 I C 0.948 177.172 176.117 0.179 0.000 1.056 186 I CA -0.098 61.273 61.300 0.118 0.000 1.365 186 I CB 1.440 39.538 38.000 0.164 0.000 1.407 186 I HN 0.534 nan 8.210 nan 0.000 0.509 187 V N 6.807 126.815 119.914 0.156 0.000 2.922 187 V HA 0.441 4.964 4.120 0.671 0.000 0.242 187 V C 0.645 176.913 176.094 0.291 0.000 1.094 187 V CA 1.029 63.468 62.300 0.232 0.000 1.106 187 V CB 0.700 32.635 31.823 0.185 0.000 0.799 187 V HN 0.784 nan 8.190 nan 0.000 0.474 188 A N -0.889 121.960 122.820 0.049 0.000 2.594 188 A HA 0.581 5.304 4.320 0.671 0.000 0.295 188 A C -2.010 175.505 177.584 -0.116 0.000 1.071 188 A CA -0.423 51.478 52.037 -0.225 0.000 0.685 188 A CB 1.225 19.473 19.000 -1.253 0.000 1.285 188 A HN 0.441 nan 8.150 nan 0.000 0.405 189 W N 4.005 125.226 121.300 -0.131 0.000 2.411 189 W HA 0.628 5.686 4.660 0.663 0.000 0.317 189 W C -2.279 174.136 176.519 -0.173 0.000 1.030 189 W CA -0.569 56.770 57.345 -0.009 0.000 1.239 189 W CB 1.180 30.837 29.460 0.328 0.000 1.304 189 W HN 0.624 nan 8.180 nan 0.000 0.437 190 L N 6.361 127.259 121.223 -0.542 0.000 2.329 190 L HA 0.460 5.203 4.340 0.671 0.000 0.279 190 L C -0.333 176.339 176.870 -0.330 0.000 1.014 190 L CA -0.704 53.893 54.840 -0.406 0.000 0.814 190 L CB 1.896 43.645 42.059 -0.518 0.000 1.257 190 L HN 0.227 nan 8.230 nan 0.000 0.424 191 C N 3.988 123.185 119.300 -0.172 0.000 2.303 191 C HA 0.720 5.583 4.460 0.671 0.000 0.326 191 C C -0.072 174.650 174.990 -0.446 0.000 1.285 191 C CA -0.580 58.276 59.018 -0.270 0.000 1.675 191 C CB 0.717 28.343 27.740 -0.191 0.000 2.289 191 C HN 0.444 nan 8.230 nan 0.000 0.512 192 L N 3.045 123.944 121.223 -0.540 0.000 2.362 192 L HA 0.960 5.703 4.340 0.671 0.000 0.271 192 L C 0.396 176.971 176.870 -0.491 0.000 1.002 192 L CA 0.241 54.824 54.840 -0.429 0.000 0.818 192 L CB 1.741 43.600 42.059 -0.332 0.000 1.298 192 L HN 0.944 nan 8.230 nan 0.000 0.420 193 G N 0.748 109.413 108.800 -0.225 0.000 2.556 193 G HA2 0.454 4.817 3.960 0.671 0.000 0.294 193 G HA3 0.454 4.817 3.960 0.671 0.000 0.294 193 G C -1.498 173.418 174.900 0.026 0.000 1.516 193 G CA -0.738 44.294 45.100 -0.113 0.000 0.824 193 G HN 0.132 nan 8.290 nan 0.000 0.535 194 F N 0.117 120.146 119.950 0.132 0.000 2.553 194 F HA 0.447 5.378 4.527 0.674 0.000 0.356 194 F C 1.162 177.036 175.800 0.124 0.000 1.142 194 F CA 0.155 58.217 58.000 0.105 0.000 1.322 194 F CB 1.362 40.397 39.000 0.058 0.000 1.126 194 F HN 0.397 nan 8.300 nan 0.000 0.599 195 V N -0.941 119.133 119.914 0.267 0.000 2.733 195 V HA 0.470 4.993 4.120 0.671 0.000 0.306 195 V C -0.743 175.417 176.094 0.109 0.000 1.084 195 V CA -0.845 61.542 62.300 0.145 0.000 0.905 195 V CB 1.955 33.820 31.823 0.070 0.000 1.010 195 V HN 0.662 nan 8.190 nan 0.000 0.424 196 D N 2.432 122.872 120.400 0.067 0.000 2.379 196 D HA 0.166 5.209 4.640 0.671 0.000 0.208 196 D C 0.652 176.960 176.300 0.013 0.000 1.065 196 D CA 0.491 54.514 54.000 0.039 0.000 0.848 196 D CB 0.552 41.367 40.800 0.025 0.000 0.949 196 D HN 0.835 nan 8.370 nan 0.000 0.509 197 R N 0.041 120.541 120.500 -0.000 0.000 2.651 197 R HA 0.701 5.444 4.340 0.671 0.000 0.278 197 R C -1.126 175.154 176.300 -0.033 0.000 1.010 197 R CA -0.715 55.367 56.100 -0.031 0.000 0.896 197 R CB 1.676 31.939 30.300 -0.062 0.000 1.211 197 R HN -0.178 nan 8.270 nan 0.000 0.456 198 L N 1.796 122.999 121.223 -0.034 0.000 2.350 198 L HA 0.499 5.242 4.340 0.671 0.000 0.260 198 L C -0.903 175.958 176.870 -0.016 0.000 1.015 198 L CA -1.387 53.461 54.840 0.013 0.000 0.821 198 L CB 2.071 44.163 42.059 0.054 0.000 1.370 198 L HN 0.526 nan 8.230 nan 0.000 0.416 199 Y N 0.875 121.168 120.300 -0.011 0.000 2.377 199 Y HA 0.027 4.981 4.550 0.673 0.000 0.330 199 Y C 1.359 177.257 175.900 -0.003 0.000 1.108 199 Y CA 0.249 58.344 58.100 -0.008 0.000 1.308 199 Y CB 0.949 39.404 38.460 -0.009 0.000 1.216 199 Y HN 0.567 nan 8.280 nan 0.000 0.518 200 Q N 1.900 121.769 119.800 0.116 0.000 2.364 200 Q HA -0.101 4.642 4.340 0.671 0.000 0.207 200 Q C -0.155 175.893 176.000 0.080 0.000 0.970 200 Q CA 0.978 56.824 55.803 0.072 0.000 0.888 200 Q CB 0.200 28.961 28.738 0.038 0.000 0.951 200 Q HN 0.723 nan 8.270 nan 0.000 0.469 201 E N -0.323 119.947 120.200 0.118 0.000 2.416 201 E HA 0.431 5.184 4.350 0.671 0.000 0.273 201 E C -2.868 173.769 176.600 0.061 0.000 0.935 201 E CA -2.778 53.665 56.400 0.072 0.000 0.784 201 E CB 1.413 31.148 29.700 0.058 0.000 1.301 201 E HN -0.301 nan 8.360 nan 0.000 0.454 202 P HA -0.101 nan 4.420 nan 0.000 0.261 202 P C 0.119 177.352 177.300 -0.111 0.000 1.173 202 P CA 0.515 63.591 63.100 -0.040 0.000 0.760 202 P CB 0.514 32.197 31.700 -0.028 0.000 0.783 203 E N 2.736 122.772 120.200 -0.274 0.000 2.118 203 E HA -0.179 4.574 4.350 0.671 0.000 0.195 203 E C 1.377 177.813 176.600 -0.274 0.000 0.992 203 E CA 0.988 57.054 56.400 -0.556 0.000 0.804 203 E CB -0.196 29.027 29.700 -0.795 0.000 0.741 203 E HN 0.437 nan 8.360 nan 0.000 0.458 204 L N -0.127 121.007 121.223 -0.148 0.000 2.275 204 L HA -0.106 4.636 4.340 0.671 0.000 0.215 204 L C 2.434 179.336 176.870 0.053 0.000 1.119 204 L CA 0.704 55.525 54.840 -0.031 0.000 0.790 204 L CB -0.312 41.753 42.059 0.010 0.000 0.919 204 L HN 0.196 nan 8.230 nan 0.000 0.443 205 A N 0.033 122.862 122.820 0.015 0.000 1.903 205 A HA 0.018 4.741 4.320 0.671 0.000 0.213 205 A C 2.553 180.155 177.584 0.030 0.000 1.185 205 A CA 1.153 53.209 52.037 0.032 0.000 0.628 205 A CB -0.497 18.515 19.000 0.019 0.000 0.830 205 A HN 0.321 nan 8.150 nan 0.000 0.446 206 A N 0.043 122.873 122.820 0.017 0.000 1.940 206 A HA -0.149 4.573 4.320 0.671 0.000 0.219 206 A C 1.894 179.507 177.584 0.049 0.000 1.176 206 A CA 1.758 53.826 52.037 0.052 0.000 0.631 206 A CB -0.363 18.702 19.000 0.109 0.000 0.814 206 A HN 0.492 nan 8.150 nan 0.000 0.446 207 K N -1.092 119.323 120.400 0.025 0.000 2.437 207 K HA 0.274 4.996 4.320 0.671 0.000 0.198 207 K C 0.747 177.393 176.600 0.077 0.000 1.024 207 K CA 0.356 56.669 56.287 0.042 0.000 1.148 207 K CB -0.074 32.430 32.500 0.006 0.000 0.860 207 K HN 0.593 nan 8.250 nan 0.000 0.515 208 G N 1.477 110.320 108.800 0.072 0.000 2.273 208 G HA2 -0.236 4.127 3.960 0.671 0.000 0.280 208 G HA3 -0.236 4.127 3.960 0.671 0.000 0.280 208 G C 0.270 175.227 174.900 0.095 0.000 1.047 208 G CA 0.316 45.454 45.100 0.063 0.000 0.869 208 G HN 0.606 nan 8.290 nan 0.000 0.502 209 W N -0.242 121.027 121.300 -0.052 0.000 2.560 209 W HA 0.284 5.345 4.660 0.668 0.000 0.303 209 W C 0.873 177.370 176.519 -0.037 0.000 1.151 209 W CA 1.062 58.373 57.345 -0.058 0.000 1.426 209 W CB 0.406 29.820 29.460 -0.076 0.000 1.135 209 W HN 0.248 nan 8.180 nan 0.000 0.522 210 R N 0.788 121.337 120.500 0.081 0.000 2.668 210 R HA 0.178 4.921 4.340 0.671 0.000 0.272 210 R C -0.595 175.723 176.300 0.030 0.000 1.019 210 R CA -0.720 55.376 56.100 -0.007 0.000 0.894 210 R CB 2.246 32.576 30.300 0.052 0.000 1.228 210 R HN -0.115 nan 8.270 nan 0.000 0.460 211 Q N 1.246 121.045 119.800 -0.002 0.000 2.195 211 Q HA 0.346 5.089 4.340 0.671 0.000 0.250 211 Q C -0.418 175.582 176.000 0.000 0.000 0.988 211 Q CA -0.951 54.853 55.803 0.002 0.000 0.911 211 Q CB 1.197 29.929 28.738 -0.009 0.000 1.258 211 Q HN 0.327 nan 8.270 nan 0.000 0.475 212 R N 0.635 121.133 120.500 -0.003 0.000 2.449 212 R HA 0.163 4.906 4.340 0.671 0.000 0.296 212 R C -0.481 175.809 176.300 -0.017 0.000 1.047 212 R CA 0.178 56.272 56.100 -0.010 0.000 1.018 212 R CB -0.284 30.008 30.300 -0.013 0.000 0.962 212 R HN 0.490 nan 8.270 nan 0.000 0.428 213 L N 6.992 128.202 121.223 -0.021 0.000 2.417 213 L HA 0.326 5.069 4.340 0.671 0.000 0.268 213 L C -1.617 175.229 176.870 -0.040 0.000 1.158 213 L CA -2.020 52.803 54.840 -0.029 0.000 0.819 213 L CB 0.703 42.744 42.059 -0.030 0.000 1.112 213 L HN 0.590 nan 8.230 nan 0.000 0.458 214 P HA 0.006 nan 4.420 nan 0.000 0.271 214 P C 0.367 177.622 177.300 -0.075 0.000 1.233 214 P CA -0.378 62.690 63.100 -0.053 0.000 0.764 214 P CB 0.828 32.498 31.700 -0.049 0.000 0.825 215 L N 4.960 126.139 121.223 -0.074 0.000 2.079 215 L HA -0.193 4.549 4.340 0.671 0.000 0.210 215 L C 1.970 178.762 176.870 -0.129 0.000 1.081 215 L CA 1.843 56.626 54.840 -0.095 0.000 0.752 215 L CB -1.014 40.999 42.059 -0.077 0.000 0.896 215 L HN 0.435 nan 8.230 nan 0.000 0.433 216 E N -1.374 118.760 120.200 -0.111 0.000 2.333 216 E HA -0.254 4.499 4.350 0.671 0.000 0.198 216 E C 1.043 177.539 176.600 -0.173 0.000 1.007 216 E CA 1.478 57.803 56.400 -0.125 0.000 0.845 216 E CB -0.528 29.121 29.700 -0.085 0.000 0.766 216 E HN 0.517 nan 8.360 nan 0.000 0.507 217 D N 0.720 121.018 120.400 -0.169 0.000 2.277 217 D HA 0.055 5.098 4.640 0.671 0.000 0.208 217 D C 1.782 177.858 176.300 -0.373 0.000 0.962 217 D CA 0.534 54.418 54.000 -0.194 0.000 0.865 217 D CB 0.098 40.829 40.800 -0.114 0.000 0.939 217 D HN 0.280 nan 8.370 nan 0.000 0.510 218 L N -0.063 120.927 121.223 -0.390 0.000 2.607 218 L HA 0.176 4.918 4.340 0.671 0.000 0.228 218 L C 0.068 176.503 176.870 -0.724 0.000 1.123 218 L CA 0.012 54.543 54.840 -0.515 0.000 0.890 218 L CB 0.632 42.531 42.059 -0.267 0.000 1.103 218 L HN -0.234 nan 8.230 nan 0.000 0.468 219 V N 0.260 119.776 119.914 -0.663 0.000 2.398 219 V HA 0.395 4.918 4.120 0.671 0.000 0.286 219 V C -0.426 175.304 176.094 -0.607 0.000 1.026 219 V CA -0.390 61.593 62.300 -0.528 0.000 0.868 219 V CB 1.425 33.095 31.823 -0.256 0.000 0.982 219 V HN -0.094 nan 8.190 nan 0.000 0.443 220 F N 1.751 121.589 119.950 -0.188 0.000 2.556 220 F HA 0.614 5.543 4.527 0.669 0.000 0.327 220 F C 0.449 176.191 175.800 -0.096 0.000 1.059 220 F CA -1.196 56.694 58.000 -0.184 0.000 0.953 220 F CB 1.613 40.440 39.000 -0.289 0.000 1.227 220 F HN 0.345 nan 8.300 nan 0.000 0.478 221 E N 1.707 121.995 120.200 0.147 0.000 2.129 221 E HA 0.241 4.993 4.350 0.671 0.000 0.268 221 E C 0.014 176.653 176.600 0.065 0.000 0.900 221 E CA -0.151 56.294 56.400 0.075 0.000 0.755 221 E CB 1.594 31.320 29.700 0.044 0.000 1.117 221 E HN 0.582 nan 8.360 nan 0.000 0.410 222 E N 0.569 120.807 120.200 0.063 0.000 4.976 222 E HA -0.228 4.525 4.350 0.671 0.000 0.222 222 E C 0.488 177.125 176.600 0.062 0.000 0.944 222 E CA 2.005 58.438 56.400 0.054 0.000 1.778 222 E CB -1.096 28.625 29.700 0.035 0.000 1.790 222 E HN 0.695 nan 8.360 nan 0.000 0.404 223 G N -1.095 107.738 108.800 0.054 0.000 2.696 223 G HA2 0.392 4.755 3.960 0.671 0.000 0.295 223 G HA3 0.392 4.755 3.960 0.671 0.000 0.295 223 G C -1.307 173.577 174.900 -0.027 0.000 1.398 223 G CA -0.194 44.935 45.100 0.048 0.000 0.920 223 G HN 0.094 nan 8.290 nan 0.000 0.492 224 W N 1.251 122.427 121.300 -0.206 0.000 2.257 224 W HA 0.346 5.406 4.660 0.666 0.000 0.337 224 W C 1.167 177.194 176.519 -0.819 0.000 1.321 224 W CA 2.108 59.138 57.345 -0.525 0.000 1.267 224 W CB 0.520 29.800 29.460 -0.300 0.000 1.187 224 W HN 1.645 nan 8.180 nan 0.000 0.565 225 G N 3.137 110.536 108.800 -2.334 0.000 2.184 225 G HA2 -0.277 4.086 3.960 0.671 0.000 0.264 225 G HA3 -0.277 4.086 3.960 0.671 0.000 0.264 225 G C -0.588 174.005 174.900 -0.511 0.000 0.975 225 G CA 0.213 44.558 45.100 -1.259 0.000 0.642 225 G HN 0.545 nan 8.290 nan 0.000 0.536 226 V N 2.045 121.736 119.914 -0.372 0.000 2.398 226 V HA 0.690 5.213 4.120 0.671 0.000 0.286 226 V C 0.632 176.786 176.094 0.100 0.000 1.026 226 V CA -1.097 61.166 62.300 -0.062 0.000 0.868 226 V CB 1.568 33.364 31.823 -0.044 0.000 0.982 226 V HN 0.302 nan 8.190 nan 0.000 0.443 227 R N 0.000 120.550 120.500 0.084 0.000 2.786 227 R HA 0.000 4.743 4.340 0.671 0.000 0.208 227 R CA 0.000 56.145 56.100 0.075 0.000 0.921 227 R CB 0.000 30.327 30.300 0.046 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535