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_G 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 0.000 176.874 176.870 0.007 0.000 1.165 9 L CA 0.000 54.842 54.840 0.003 0.000 0.813 9 L CB 0.000 42.060 42.059 0.001 0.000 0.961 10 T N 0.566 115.126 114.554 0.010 0.000 2.887 10 T HA 0.835 5.184 4.350 -0.001 0.000 0.292 10 T C -0.186 174.525 174.700 0.017 0.000 1.087 10 T CA 0.235 62.343 62.100 0.013 0.000 1.009 10 T CB 1.780 70.657 68.868 0.014 0.000 1.203 10 T HN 1.231 nan 8.240 nan 0.000 0.518 11 A N 1.291 124.121 122.820 0.017 0.000 2.483 11 A HA 0.707 5.027 4.320 -0.001 0.000 0.238 11 A C 0.368 177.971 177.584 0.031 0.000 1.070 11 A CA 0.279 52.329 52.037 0.021 0.000 0.770 11 A CB -0.552 18.459 19.000 0.019 0.000 1.008 11 A HN 1.523 nan 8.150 nan 0.000 0.497 12 A N 0.382 123.224 122.820 0.038 0.000 2.608 12 A HA 0.879 5.198 4.320 -0.001 0.000 0.292 12 A C -0.113 177.507 177.584 0.059 0.000 1.066 12 A CA 0.089 52.161 52.037 0.058 0.000 0.676 12 A CB 0.979 20.016 19.000 0.061 0.000 1.277 12 A HN 2.414 nan 8.150 nan 0.000 0.413 13 G N -1.048 107.805 108.800 0.087 0.000 2.650 13 G HA2 0.761 4.720 3.960 -0.001 0.000 0.310 13 G HA3 0.761 4.720 3.960 -0.001 0.000 0.310 13 G C -0.240 174.730 174.900 0.117 0.000 1.270 13 G CA 0.278 45.425 45.100 0.079 0.000 0.810 13 G HN 2.005 nan 8.290 nan 0.000 0.493 14 A N -0.569 122.310 122.820 0.099 0.000 2.407 14 A HA 0.602 4.921 4.320 -0.001 0.000 0.248 14 A C -0.086 177.657 177.584 0.264 0.000 1.082 14 A CA -0.168 51.938 52.037 0.115 0.000 0.785 14 A CB -0.101 18.945 19.000 0.077 0.000 1.020 14 A HN 0.465 nan 8.150 nan 0.000 0.489 15 F N 0.924 120.884 119.950 0.017 0.000 2.472 15 F HA 0.244 4.771 4.527 -0.001 0.000 0.312 15 F C 1.760 177.574 175.800 0.023 0.000 1.256 15 F CA -0.262 57.747 58.000 0.016 0.000 1.275 15 F CB 0.230 39.237 39.000 0.011 0.000 1.228 15 F HN 0.727 nan 8.300 nan 0.000 0.567 16 S N -0.558 115.247 115.700 0.176 0.000 2.608 16 S HA 0.085 4.554 4.470 -0.001 0.000 0.261 16 S C 1.317 175.991 174.600 0.124 0.000 1.314 16 S CA -0.030 58.231 58.200 0.102 0.000 0.992 16 S CB 0.962 64.186 63.200 0.040 0.000 0.935 16 S HN 0.615 nan 8.310 nan 0.000 0.564 17 S N 0.526 116.278 115.700 0.087 0.000 2.370 17 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 17 S C 1.280 175.935 174.600 0.091 0.000 1.033 17 S CA 1.925 60.175 58.200 0.084 0.000 1.011 17 S CB -1.088 62.144 63.200 0.054 0.000 0.852 17 S HN 0.779 nan 8.310 nan 0.000 0.457 18 D N 0.853 121.295 120.400 0.070 0.000 2.117 18 D HA -0.039 4.601 4.640 -0.001 0.000 0.198 18 D C 2.154 178.507 176.300 0.088 0.000 0.982 18 D CA 1.145 55.183 54.000 0.064 0.000 0.828 18 D CB -0.383 40.439 40.800 0.037 0.000 0.967 18 D HN 0.591 nan 8.370 nan 0.000 0.464 19 E N 0.307 120.566 120.200 0.097 0.000 2.038 19 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 19 E C 2.255 179.002 176.600 0.244 0.000 1.000 19 E CA 0.793 57.277 56.400 0.140 0.000 0.803 19 E CB -0.011 29.740 29.700 0.086 0.000 0.750 19 E HN 0.112 nan 8.360 nan 0.000 0.448 20 R N 0.386 121.046 120.500 0.266 0.000 2.096 20 R HA -0.187 4.153 4.340 -0.001 0.000 0.240 20 R C 2.334 178.792 176.300 0.264 0.000 1.139 20 R CA 1.518 57.763 56.100 0.241 0.000 0.952 20 R CB -0.403 30.047 30.300 0.250 0.000 0.854 20 R HN 0.166 nan 8.270 nan 0.000 0.436 21 A N 0.467 123.415 122.820 0.213 0.000 1.940 21 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 21 A C 2.284 179.964 177.584 0.159 0.000 1.176 21 A CA 1.860 54.008 52.037 0.184 0.000 0.631 21 A CB -0.746 18.319 19.000 0.108 0.000 0.814 21 A HN 0.472 nan 8.150 nan 0.000 0.446 22 A N -0.664 122.233 122.820 0.129 0.000 1.898 22 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 22 A C 2.217 179.852 177.584 0.085 0.000 1.181 22 A CA 1.645 53.741 52.037 0.098 0.000 0.620 22 A CB -0.816 18.235 19.000 0.085 0.000 0.819 22 A HN 0.384 nan 8.150 nan 0.000 0.442 23 V N -1.490 118.467 119.914 0.072 0.000 2.295 23 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 23 V C 2.342 178.384 176.094 -0.086 0.000 1.049 23 V CA 1.961 64.236 62.300 -0.041 0.000 1.024 23 V CB -1.147 30.578 31.823 -0.163 0.000 0.648 23 V HN 0.671 nan 8.190 nan 0.000 0.447 24 Y N -0.003 120.307 120.300 0.017 0.000 2.293 24 Y HA -0.158 4.391 4.550 -0.001 0.000 0.291 24 Y C 2.746 178.648 175.900 0.003 0.000 1.137 24 Y CA 1.717 59.817 58.100 0.000 0.000 1.202 24 Y CB -0.213 38.246 38.460 -0.003 0.000 0.990 24 Y HN 0.074 nan 8.280 nan 0.000 0.537 25 R N 0.396 120.990 120.500 0.157 0.000 2.066 25 R HA -0.173 4.167 4.340 -0.001 0.000 0.232 25 R C 2.402 178.741 176.300 0.066 0.000 1.131 25 R CA 1.219 57.377 56.100 0.097 0.000 0.955 25 R CB -0.425 29.923 30.300 0.080 0.000 0.851 25 R HN 0.303 nan 8.270 nan 0.000 0.432 26 A N 1.180 124.031 122.820 0.052 0.000 1.883 26 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 26 A C 2.166 179.758 177.584 0.013 0.000 1.186 26 A CA 1.544 53.602 52.037 0.036 0.000 0.624 26 A CB -0.572 18.447 19.000 0.031 0.000 0.822 26 A HN 0.372 nan 8.150 nan 0.000 0.444 27 I N -0.513 120.059 120.570 0.003 0.000 2.286 27 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 27 I C 2.186 178.298 176.117 -0.009 0.000 1.115 27 I CA 1.648 62.936 61.300 -0.021 0.000 1.392 27 I CB -0.359 37.630 38.000 -0.017 0.000 1.065 27 I HN 0.436 nan 8.210 nan 0.000 0.418 28 E N -0.374 119.847 120.200 0.034 0.000 2.442 28 E HA -0.071 4.278 4.350 -0.001 0.000 0.195 28 E C 1.673 178.283 176.600 0.016 0.000 1.030 28 E CA 1.218 57.634 56.400 0.027 0.000 0.869 28 E CB 0.181 29.912 29.700 0.051 0.000 0.857 28 E HN 0.569 nan 8.360 nan 0.000 0.505 29 T N -1.328 113.237 114.554 0.019 0.000 2.959 29 T HA 0.079 4.429 4.350 -0.001 0.000 0.254 29 T C 0.785 175.503 174.700 0.030 0.000 1.003 29 T CA -0.613 61.504 62.100 0.029 0.000 0.950 29 T CB -0.033 68.860 68.868 0.041 0.000 1.090 29 T HN -0.035 nan 8.240 nan 0.000 0.503 30 R N 1.920 122.425 120.500 0.008 0.000 2.537 30 R HA 0.524 4.864 4.340 -0.001 0.000 0.280 30 R C -0.095 176.200 176.300 -0.007 0.000 1.058 30 R CA -0.294 55.819 56.100 0.023 0.000 1.057 30 R CB 0.259 30.551 30.300 -0.013 0.000 0.973 30 R HN 0.096 nan 8.270 nan 0.000 0.438 31 R N 1.069 121.629 120.500 0.101 0.000 2.919 31 R HA 0.269 4.609 4.340 -0.001 0.000 0.260 31 R C -0.966 175.518 176.300 0.308 0.000 1.067 31 R CA -0.941 55.227 56.100 0.113 0.000 1.003 31 R CB 1.544 31.913 30.300 0.115 0.000 1.192 31 R HN 0.845 nan 8.270 nan 0.000 0.488 32 D N 1.771 122.346 120.400 0.291 0.000 2.347 32 D HA 0.177 4.817 4.640 -0.001 0.000 0.235 32 D C -0.726 175.694 176.300 0.200 0.000 1.149 32 D CA -0.238 54.053 54.000 0.486 0.000 0.850 32 D CB 1.170 42.237 40.800 0.445 0.000 1.061 32 D HN 0.029 nan 8.370 nan 0.000 0.487 33 V N 5.132 125.129 119.914 0.138 0.000 2.509 33 V HA 0.314 4.434 4.120 -0.001 0.000 0.284 33 V C 1.012 176.972 176.094 -0.223 0.000 1.047 33 V CA -0.317 61.878 62.300 -0.174 0.000 0.952 33 V CB 1.659 33.179 31.823 -0.506 0.000 0.988 33 V HN 0.582 nan 8.190 nan 0.000 0.469 34 R N 1.543 121.887 120.500 -0.260 0.000 2.444 34 R HA 0.201 4.541 4.340 -0.001 0.000 0.201 34 R C 0.836 177.089 176.300 -0.079 0.000 0.861 34 R CA 0.105 56.170 56.100 -0.058 0.000 1.034 34 R CB 0.162 30.449 30.300 -0.022 0.000 1.347 34 R HN 0.710 nan 8.270 nan 0.000 0.659 35 D N -0.364 119.941 120.400 -0.159 0.000 2.469 35 D HA 0.067 4.707 4.640 -0.001 0.000 0.213 35 D C 0.327 176.575 176.300 -0.087 0.000 1.135 35 D CA 0.302 54.267 54.000 -0.058 0.000 0.834 35 D CB 0.609 41.412 40.800 0.005 0.000 1.009 35 D HN -0.049 nan 8.370 nan 0.000 0.507 36 E N -0.652 119.406 120.200 -0.236 0.000 2.463 36 E HA 0.182 4.532 4.350 -0.001 0.000 0.193 36 E C -0.399 176.151 176.600 -0.083 0.000 1.041 36 E CA -0.213 56.106 56.400 -0.135 0.000 0.879 36 E CB -0.098 29.541 29.700 -0.102 0.000 0.997 36 E HN 0.192 nan 8.360 nan 0.000 0.478 37 F N 0.940 120.924 119.950 0.055 0.000 2.572 37 F HA 0.071 4.597 4.527 -0.001 0.000 0.370 37 F C 0.871 176.704 175.800 0.056 0.000 1.103 37 F CA -0.050 57.980 58.000 0.050 0.000 1.286 37 F CB 0.095 39.111 39.000 0.027 0.000 1.105 37 F HN -0.105 nan 8.300 nan 0.000 0.583 38 L N 5.701 127.096 121.223 0.287 0.000 2.399 38 L HA 0.301 4.641 4.340 -0.001 0.000 0.265 38 L C -1.127 175.845 176.870 0.170 0.000 1.089 38 L CA -1.706 53.252 54.840 0.196 0.000 0.802 38 L CB 1.201 43.379 42.059 0.199 0.000 1.180 38 L HN 0.408 nan 8.230 nan 0.000 0.454 39 P HA -0.075 nan 4.420 nan 0.000 0.225 39 P C -0.308 177.050 177.300 0.095 0.000 1.156 39 P CA 0.493 63.641 63.100 0.081 0.000 0.787 39 P CB 0.135 31.866 31.700 0.051 0.000 0.802 40 E N 2.025 122.312 120.200 0.145 0.000 2.868 40 E HA 0.010 4.359 4.350 -0.001 0.000 0.246 40 E C -2.059 174.678 176.600 0.227 0.000 0.962 40 E CA -1.060 55.452 56.400 0.187 0.000 0.955 40 E CB -1.026 28.813 29.700 0.232 0.000 0.903 40 E HN 0.339 nan 8.360 nan 0.000 0.524 41 P HA 0.058 nan 4.420 nan 0.000 0.272 41 P C -0.513 176.873 177.300 0.143 0.000 1.223 41 P CA -0.387 62.764 63.100 0.085 0.000 0.784 41 P CB 0.506 32.233 31.700 0.045 0.000 0.923 42 L N 1.653 122.883 121.223 0.012 0.000 2.276 42 L HA 0.280 4.620 4.340 -0.001 0.000 0.286 42 L C 0.843 177.717 176.870 0.006 0.000 1.061 42 L CA 0.106 54.929 54.840 -0.028 0.000 0.807 42 L CB 0.421 42.338 42.059 -0.237 0.000 1.177 42 L HN 0.377 nan 8.230 nan 0.000 0.429 43 S N 1.086 116.825 115.700 0.063 0.000 2.569 43 S HA 0.032 4.502 4.470 -0.001 0.000 0.274 43 S C 1.047 175.639 174.600 -0.012 0.000 1.353 43 S CA -0.268 57.951 58.200 0.032 0.000 1.023 43 S CB 0.749 63.981 63.200 0.053 0.000 0.876 43 S HN 0.647 nan 8.310 nan 0.000 0.540 44 E N 1.107 121.296 120.200 -0.018 0.000 2.110 44 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 44 E C 1.738 178.315 176.600 -0.039 0.000 0.988 44 E CA 1.542 57.920 56.400 -0.037 0.000 0.804 44 E CB -0.293 29.388 29.700 -0.030 0.000 0.745 44 E HN 0.810 nan 8.360 nan 0.000 0.458 45 E N -0.079 120.108 120.200 -0.021 0.000 2.077 45 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 45 E C 1.884 178.468 176.600 -0.028 0.000 0.989 45 E CA 0.891 57.280 56.400 -0.019 0.000 0.800 45 E CB -0.398 29.300 29.700 -0.003 0.000 0.746 45 E HN 0.215 nan 8.360 nan 0.000 0.452 46 L N 0.710 121.922 121.223 -0.019 0.000 1.994 46 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 46 L C 2.017 178.837 176.870 -0.084 0.000 1.071 46 L CA 1.657 56.478 54.840 -0.032 0.000 0.745 46 L CB -0.512 41.541 42.059 -0.012 0.000 0.892 46 L HN 0.155 nan 8.230 nan 0.000 0.431 47 I N -0.176 120.331 120.570 -0.106 0.000 2.194 47 I HA -0.352 3.817 4.170 -0.001 0.000 0.246 47 I C 2.616 178.639 176.117 -0.156 0.000 1.093 47 I CA 1.271 62.481 61.300 -0.150 0.000 1.355 47 I CB -0.796 37.116 38.000 -0.146 0.000 1.046 47 I HN 0.429 nan 8.210 nan 0.000 0.413 48 A N 0.997 123.747 122.820 -0.116 0.000 1.883 48 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 48 A C 2.423 179.943 177.584 -0.108 0.000 1.186 48 A CA 1.600 53.571 52.037 -0.109 0.000 0.624 48 A CB -0.606 18.353 19.000 -0.069 0.000 0.822 48 A HN 0.331 nan 8.150 nan 0.000 0.444 49 R N -0.595 119.855 120.500 -0.082 0.000 2.081 49 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 49 R C 2.101 178.344 176.300 -0.096 0.000 1.131 49 R CA 1.464 57.525 56.100 -0.066 0.000 0.960 49 R CB -0.568 29.709 30.300 -0.039 0.000 0.856 49 R HN 0.533 nan 8.270 nan 0.000 0.436 50 L N 0.573 121.717 121.223 -0.132 0.000 2.027 50 L HA -0.174 4.165 4.340 -0.001 0.000 0.206 50 L C 2.448 179.167 176.870 -0.253 0.000 1.074 50 L CA 1.204 55.943 54.840 -0.168 0.000 0.745 50 L CB -0.497 41.447 42.059 -0.191 0.000 0.898 50 L HN 0.193 nan 8.230 nan 0.000 0.433 51 L N -0.335 120.689 121.223 -0.331 0.000 2.083 51 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 51 L C 2.663 179.335 176.870 -0.330 0.000 1.083 51 L CA 1.294 55.819 54.840 -0.525 0.000 0.752 51 L CB -1.148 40.592 42.059 -0.532 0.000 0.899 51 L HN 0.338 nan 8.230 nan 0.000 0.433 52 G N -0.392 108.306 108.800 -0.170 0.000 2.422 52 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 52 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 52 G C 1.775 176.663 174.900 -0.020 0.000 1.146 52 G CA 0.778 45.852 45.100 -0.045 0.000 0.769 52 G HN 0.462 nan 8.290 nan 0.000 0.547 53 A N 1.159 123.935 122.820 -0.073 0.000 1.898 53 A HA 0.339 4.659 4.320 -0.001 0.000 0.216 53 A C 2.811 180.341 177.584 -0.090 0.000 1.181 53 A CA 2.062 54.066 52.037 -0.055 0.000 0.620 53 A CB -0.751 18.216 19.000 -0.055 0.000 0.819 53 A HN 0.707 nan 8.150 nan 0.000 0.442 54 A N -0.982 121.732 122.820 -0.175 0.000 1.877 54 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 54 A C 2.043 179.422 177.584 -0.341 0.000 1.186 54 A CA 2.099 53.978 52.037 -0.262 0.000 0.620 54 A CB -0.918 17.883 19.000 -0.332 0.000 0.822 54 A HN 0.678 nan 8.150 nan 0.000 0.443 55 H N 0.089 119.002 119.070 -0.262 0.000 2.518 55 H HA -0.001 4.555 4.556 -0.001 0.000 0.289 55 H C 1.641 177.066 175.328 0.162 0.000 1.051 55 H CA 1.568 57.620 56.048 0.008 0.000 1.280 55 H CB -0.001 29.867 29.762 0.175 0.000 1.380 55 H HN 0.530 nan 8.280 nan 0.000 0.566 56 Q N -0.216 119.612 119.800 0.046 0.000 2.365 56 Q HA 0.238 4.577 4.340 -0.001 0.000 0.203 56 Q C 0.522 176.563 176.000 0.068 0.000 0.929 56 Q CA 0.292 56.132 55.803 0.061 0.000 0.948 56 Q CB 0.507 29.277 28.738 0.054 0.000 1.043 56 Q HN 0.408 nan 8.270 nan 0.000 0.505 57 A N 3.298 126.114 122.820 -0.006 0.000 2.366 57 A HA 0.341 4.661 4.320 -0.001 0.000 0.249 57 A C -1.937 175.812 177.584 0.276 0.000 1.084 57 A CA -0.979 51.078 52.037 0.032 0.000 0.794 57 A CB -0.183 18.712 19.000 -0.176 0.000 1.034 57 A HN 0.000 nan 8.150 nan 0.000 0.491 58 P HA 0.340 nan 4.420 nan 0.000 0.274 58 P C -0.629 176.929 177.300 0.431 0.000 1.256 58 P CA -0.084 63.192 63.100 0.293 0.000 0.795 58 P CB 1.118 32.926 31.700 0.180 0.000 1.038 59 S N -0.900 115.012 115.700 0.353 0.000 2.562 59 S HA 0.186 4.655 4.470 -0.001 0.000 0.274 59 S C -0.599 174.109 174.600 0.179 0.000 1.160 59 S CA -0.943 57.416 58.200 0.265 0.000 0.933 59 S CB 0.879 64.122 63.200 0.071 0.000 1.100 59 S HN 0.369 nan 8.310 nan 0.000 0.468 60 V N 3.871 123.864 119.914 0.133 0.000 2.584 60 V HA 0.401 4.520 4.120 -0.001 0.000 0.303 60 V C 1.594 177.737 176.094 0.082 0.000 1.035 60 V CA 2.149 64.509 62.300 0.100 0.000 1.172 60 V CB -0.145 31.722 31.823 0.073 0.000 0.896 60 V HN 2.429 nan 8.190 nan 0.000 0.486 61 G N 6.057 114.914 108.800 0.095 0.000 2.233 61 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.270 61 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.270 61 G C 0.433 175.436 174.900 0.171 0.000 1.011 61 G CA 0.546 45.705 45.100 0.098 0.000 0.762 61 G HN 2.094 nan 8.290 nan 0.000 0.511 62 F N -2.074 117.862 119.950 -0.023 0.000 3.090 62 F HA -0.276 4.251 4.527 -0.001 0.000 0.282 62 F C 1.570 177.308 175.800 -0.103 0.000 0.923 62 F CA 1.418 59.392 58.000 -0.044 0.000 0.977 62 F CB -1.410 37.576 39.000 -0.023 0.000 0.954 62 F HN 0.481 nan 8.300 nan 0.000 0.695 63 M N 0.442 119.978 119.600 -0.106 0.000 2.213 63 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 63 M C 1.134 177.156 176.300 -0.464 0.000 1.062 63 M CA 2.357 57.514 55.300 -0.238 0.000 1.105 63 M CB -0.157 32.347 32.600 -0.159 0.000 1.385 63 M HN 0.436 nan 8.290 nan 0.000 0.417 64 Q N 0.041 119.428 119.800 -0.689 0.000 2.443 64 Q HA -0.174 4.165 4.340 -0.001 0.000 0.337 64 Q C -1.856 173.484 176.000 -1.099 0.000 1.401 64 Q CA 0.240 55.274 55.803 -1.282 0.000 0.943 64 Q CB -1.376 26.834 28.738 -0.879 0.000 1.177 64 Q HN 0.484 nan 8.270 nan 0.000 0.394 65 P HA -0.116 nan 4.420 nan 0.000 0.245 65 P C -0.189 176.924 177.300 -0.311 0.000 1.212 65 P CA 0.602 63.451 63.100 -0.419 0.000 0.774 65 P CB -0.129 31.443 31.700 -0.214 0.000 0.999 66 W N 1.212 122.448 121.300 -0.108 0.000 2.237 66 W HA 0.550 5.209 4.660 -0.001 0.000 0.335 66 W C -0.472 175.800 176.519 -0.412 0.000 1.230 66 W CA -0.746 56.428 57.345 -0.286 0.000 1.253 66 W CB -0.668 28.582 29.460 -0.350 0.000 1.129 66 W HN -0.232 nan 8.180 nan 0.000 0.590 67 N N 0.360 118.843 118.700 -0.362 0.000 2.329 67 N HA 0.632 5.372 4.740 -0.001 0.000 0.282 67 N C -2.009 173.074 175.510 -0.712 0.000 1.198 67 N CA -0.768 52.055 53.050 -0.379 0.000 0.790 67 N CB 1.827 40.217 38.487 -0.161 0.000 1.579 67 N HN 0.316 nan 8.380 nan 0.000 0.475 68 F N 0.378 120.320 119.950 -0.014 0.000 2.536 68 F HA 0.448 4.975 4.527 -0.001 0.000 0.322 68 F C -0.581 175.153 175.800 -0.110 0.000 1.144 68 F CA -0.947 56.999 58.000 -0.090 0.000 0.924 68 F CB 1.365 40.296 39.000 -0.115 0.000 1.181 68 F HN 0.009 nan 8.300 nan 0.000 0.438 69 V N 5.050 124.958 119.914 -0.010 0.000 2.318 69 V HA 0.297 4.416 4.120 -0.001 0.000 0.271 69 V C 0.110 176.135 176.094 -0.115 0.000 1.030 69 V CA -0.662 61.605 62.300 -0.055 0.000 0.844 69 V CB 1.092 32.870 31.823 -0.075 0.000 1.015 69 V HN 0.581 nan 8.190 nan 0.000 0.460 70 L N 5.676 126.845 121.223 -0.089 0.000 2.360 70 L HA 0.398 4.738 4.340 -0.001 0.000 0.276 70 L C -0.291 176.506 176.870 -0.120 0.000 1.121 70 L CA -0.129 54.634 54.840 -0.129 0.000 0.845 70 L CB 1.086 43.083 42.059 -0.103 0.000 1.143 70 L HN 0.351 nan 8.230 nan 0.000 0.452 71 V N 5.177 124.997 119.914 -0.157 0.000 2.448 71 V HA 0.413 4.532 4.120 -0.001 0.000 0.295 71 V C 0.478 176.534 176.094 -0.065 0.000 1.025 71 V CA -0.439 61.812 62.300 -0.083 0.000 0.859 71 V CB 1.592 33.387 31.823 -0.046 0.000 0.988 71 V HN 0.808 nan 8.190 nan 0.000 0.431 72 R N 1.500 121.979 120.500 -0.034 0.000 2.573 72 R HA 0.230 4.570 4.340 -0.001 0.000 0.224 72 R C 0.107 176.400 176.300 -0.012 0.000 0.904 72 R CA -0.562 55.517 56.100 -0.035 0.000 0.995 72 R CB 0.404 30.678 30.300 -0.044 0.000 1.430 72 R HN 0.519 nan 8.270 nan 0.000 0.631 73 Q N 2.072 121.873 119.800 0.001 0.000 2.300 73 Q HA -0.027 4.312 4.340 -0.001 0.000 0.280 73 Q C 0.298 176.308 176.000 0.017 0.000 1.033 73 Q CA 0.701 56.509 55.803 0.008 0.000 0.903 73 Q CB 0.746 29.491 28.738 0.013 0.000 1.195 73 Q HN 0.169 nan 8.270 nan 0.000 0.386 74 D N 2.226 122.629 120.400 0.006 0.000 2.117 74 D HA -0.216 4.424 4.640 -0.001 0.000 0.197 74 D C 1.567 177.876 176.300 0.014 0.000 0.987 74 D CA 1.673 55.674 54.000 0.002 0.000 0.829 74 D CB 0.214 41.007 40.800 -0.011 0.000 0.961 74 D HN 0.737 nan 8.370 nan 0.000 0.460 75 E N 0.740 120.950 120.200 0.017 0.000 2.110 75 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 75 E C 1.717 178.341 176.600 0.040 0.000 0.988 75 E CA 1.324 57.739 56.400 0.025 0.000 0.804 75 E CB -0.374 29.338 29.700 0.020 0.000 0.745 75 E HN 0.032 nan 8.360 nan 0.000 0.458 76 T N 1.068 115.651 114.554 0.048 0.000 2.643 76 T HA -0.105 4.244 4.350 -0.001 0.000 0.264 76 T C 1.874 176.627 174.700 0.088 0.000 1.045 76 T CA 1.521 63.662 62.100 0.069 0.000 1.155 76 T CB -0.227 68.694 68.868 0.089 0.000 0.863 76 T HN 0.214 nan 8.240 nan 0.000 0.420 77 R N 0.768 121.330 120.500 0.104 0.000 2.117 77 R HA -0.130 4.210 4.340 -0.001 0.000 0.243 77 R C 2.519 178.886 176.300 0.112 0.000 1.143 77 R CA 1.433 57.605 56.100 0.120 0.000 0.968 77 R CB -0.289 30.066 30.300 0.093 0.000 0.863 77 R HN 0.338 nan 8.270 nan 0.000 0.444 78 E N 1.226 121.479 120.200 0.090 0.000 2.077 78 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 78 E C 1.574 178.286 176.600 0.187 0.000 0.989 78 E CA 1.560 58.039 56.400 0.131 0.000 0.800 78 E CB 0.114 29.854 29.700 0.066 0.000 0.746 78 E HN 0.208 nan 8.360 nan 0.000 0.452 79 K N -0.644 119.814 120.400 0.097 0.000 2.097 79 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 79 K C 2.059 178.659 176.600 0.001 0.000 1.050 79 K CA 1.170 57.491 56.287 0.056 0.000 0.938 79 K CB 0.020 32.533 32.500 0.021 0.000 0.718 79 K HN 0.013 nan 8.250 nan 0.000 0.442 80 V N 0.053 119.933 119.914 -0.058 0.000 2.453 80 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 80 V C 1.829 177.854 176.094 -0.116 0.000 1.048 80 V CA 1.308 63.451 62.300 -0.262 0.000 1.049 80 V CB -0.420 31.051 31.823 -0.588 0.000 0.672 80 V HN 0.469 nan 8.190 nan 0.000 0.457 81 W N 0.777 122.012 121.300 -0.108 0.000 2.358 81 W HA -0.164 4.496 4.660 -0.000 0.000 0.303 81 W C 2.488 179.079 176.519 0.120 0.000 1.208 81 W CA 1.586 58.940 57.345 0.015 0.000 1.274 81 W CB -0.119 29.344 29.460 0.006 0.000 1.138 81 W HN 0.164 nan 8.180 nan 0.000 0.515 82 Q N 0.029 119.872 119.800 0.071 0.000 2.119 82 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 82 Q C 2.366 178.284 176.000 -0.138 0.000 0.972 82 Q CA 1.769 57.519 55.803 -0.089 0.000 0.847 82 Q CB -1.025 27.754 28.738 0.069 0.000 0.903 82 Q HN 0.432 nan 8.270 nan 0.000 0.433 83 A N 0.769 123.543 122.820 -0.077 0.000 1.902 83 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 83 A C 1.919 179.506 177.584 0.006 0.000 1.181 83 A CA 1.285 53.292 52.037 -0.050 0.000 0.623 83 A CB -0.876 18.048 19.000 -0.126 0.000 0.818 83 A HN 0.396 nan 8.150 nan 0.000 0.443 84 F N 0.696 120.587 119.950 -0.098 0.000 2.069 84 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 84 F C 2.453 178.135 175.800 -0.196 0.000 1.113 84 F CA 2.307 60.282 58.000 -0.042 0.000 1.214 84 F CB -0.351 38.574 39.000 -0.126 0.000 0.978 84 F HN 0.197 nan 8.300 nan 0.000 0.474 85 Q N 0.721 120.215 119.800 -0.510 0.000 2.045 85 Q HA -0.219 4.121 4.340 -0.001 0.000 0.206 85 Q C 2.333 178.095 176.000 -0.396 0.000 0.991 85 Q CA 1.859 57.315 55.803 -0.578 0.000 0.851 85 Q CB -0.601 27.773 28.738 -0.606 0.000 0.911 85 Q HN 0.424 nan 8.270 nan 0.000 0.418 86 R N 0.193 120.545 120.500 -0.247 0.000 2.081 86 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 86 R C 2.139 178.367 176.300 -0.120 0.000 1.131 86 R CA 1.359 57.380 56.100 -0.130 0.000 0.960 86 R CB -1.167 29.104 30.300 -0.048 0.000 0.856 86 R HN 0.305 nan 8.270 nan 0.000 0.436 87 A N 1.434 124.166 122.820 -0.148 0.000 1.898 87 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 87 A C 2.088 179.515 177.584 -0.262 0.000 1.181 87 A CA 1.694 53.631 52.037 -0.167 0.000 0.620 87 A CB -0.621 18.283 19.000 -0.159 0.000 0.819 87 A HN 0.351 nan 8.150 nan 0.000 0.442 88 N N 0.187 118.594 118.700 -0.488 0.000 2.223 88 N HA -0.134 4.605 4.740 -0.001 0.000 0.185 88 N C 1.113 176.525 175.510 -0.163 0.000 1.016 88 N CA 1.608 54.398 53.050 -0.434 0.000 0.863 88 N CB -0.217 37.720 38.487 -0.917 0.000 0.983 88 N HN 0.400 nan 8.380 nan 0.000 0.429 89 D N 0.283 120.579 120.400 -0.174 0.000 2.117 89 D HA -0.102 4.538 4.640 -0.001 0.000 0.198 89 D C 1.589 177.853 176.300 -0.060 0.000 0.982 89 D CA 0.813 54.766 54.000 -0.079 0.000 0.828 89 D CB -0.193 40.560 40.800 -0.078 0.000 0.967 89 D HN 0.481 nan 8.370 nan 0.000 0.464 90 E N 0.763 120.920 120.200 -0.071 0.000 2.085 90 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 90 E C 2.096 178.647 176.600 -0.082 0.000 0.994 90 E CA 1.018 57.386 56.400 -0.053 0.000 0.801 90 E CB -0.029 29.658 29.700 -0.023 0.000 0.743 90 E HN 0.177 nan 8.360 nan 0.000 0.453 91 A N 1.598 124.361 122.820 -0.096 0.000 1.877 91 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 91 A C 2.440 179.884 177.584 -0.233 0.000 1.186 91 A CA 1.729 53.692 52.037 -0.125 0.000 0.620 91 A CB -0.751 18.236 19.000 -0.021 0.000 0.822 91 A HN 0.298 nan 8.150 nan 0.000 0.443 92 A N -0.309 122.384 122.820 -0.211 0.000 1.978 92 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 92 A C 1.848 179.404 177.584 -0.047 0.000 1.170 92 A CA 1.714 53.630 52.037 -0.202 0.000 0.636 92 A CB -0.573 18.473 19.000 0.076 0.000 0.810 92 A HN 0.654 nan 8.150 nan 0.000 0.448 93 E N -0.978 119.188 120.200 -0.056 0.000 2.409 93 E HA -0.068 4.282 4.350 -0.001 0.000 0.198 93 E C 1.591 178.137 176.600 -0.091 0.000 1.024 93 E CA 0.685 57.058 56.400 -0.045 0.000 0.861 93 E CB -0.177 29.497 29.700 -0.044 0.000 0.788 93 E HN 0.706 nan 8.360 nan 0.000 0.521 94 M N -0.336 119.156 119.600 -0.180 0.000 2.558 94 M HA 0.069 4.549 4.480 -0.001 0.000 0.255 94 M C -0.076 175.937 176.300 -0.477 0.000 1.113 94 M CA 0.528 55.624 55.300 -0.340 0.000 1.097 94 M CB 0.369 32.690 32.600 -0.464 0.000 1.426 94 M HN -0.079 nan 8.290 nan 0.000 0.488 95 F N -0.905 118.964 119.950 -0.134 0.000 2.497 95 F HA 0.454 4.981 4.527 -0.000 0.000 0.331 95 F C 0.415 176.196 175.800 -0.032 0.000 1.060 95 F CA -0.684 57.276 58.000 -0.068 0.000 0.989 95 F CB 1.468 40.436 39.000 -0.053 0.000 1.245 95 F HN -0.282 nan 8.300 nan 0.000 0.486 96 S N -0.503 115.319 115.700 0.203 0.000 2.595 96 S HA 0.713 5.183 4.470 -0.001 0.000 0.281 96 S C 0.099 174.764 174.600 0.109 0.000 1.117 96 S CA -0.397 57.870 58.200 0.112 0.000 0.873 96 S CB 1.617 64.850 63.200 0.055 0.000 1.108 96 S HN 1.213 nan 8.310 nan 0.000 0.477 97 G N 2.030 110.876 108.800 0.076 0.000 2.582 97 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.288 97 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.288 97 G C 0.773 175.717 174.900 0.074 0.000 1.247 97 G CA 0.751 45.889 45.100 0.063 0.000 0.972 97 G HN 0.673 nan 8.290 nan 0.000 0.557 98 E N 0.272 120.507 120.200 0.059 0.000 2.118 98 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 98 E C 2.754 179.404 176.600 0.083 0.000 0.992 98 E CA 1.631 58.066 56.400 0.059 0.000 0.804 98 E CB -0.219 29.503 29.700 0.037 0.000 0.741 98 E HN 0.420 nan 8.360 nan 0.000 0.458 99 R N 0.421 120.972 120.500 0.084 0.000 2.081 99 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 99 R C 2.355 178.768 176.300 0.189 0.000 1.131 99 R CA 1.358 57.520 56.100 0.105 0.000 0.960 99 R CB -0.842 29.505 30.300 0.078 0.000 0.856 99 R HN 0.428 nan 8.270 nan 0.000 0.436 100 Q N 0.035 119.954 119.800 0.198 0.000 2.124 100 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 100 Q C 1.834 177.950 176.000 0.193 0.000 0.977 100 Q CA 1.736 57.667 55.803 0.213 0.000 0.850 100 Q CB -0.005 28.842 28.738 0.182 0.000 0.901 100 Q HN 0.302 nan 8.270 nan 0.000 0.429 101 A N 1.309 124.216 122.820 0.145 0.000 1.845 101 A HA -0.219 4.101 4.320 -0.001 0.000 0.215 101 A C 2.056 179.712 177.584 0.120 0.000 1.195 101 A CA 1.700 53.806 52.037 0.115 0.000 0.616 101 A CB -0.629 18.422 19.000 0.085 0.000 0.832 101 A HN 0.390 nan 8.150 nan 0.000 0.443 102 K N -1.708 118.777 120.400 0.142 0.000 2.044 102 K HA -0.250 4.069 4.320 -0.001 0.000 0.210 102 K C 1.931 178.595 176.600 0.108 0.000 1.049 102 K CA 2.053 58.432 56.287 0.154 0.000 0.927 102 K CB -0.448 32.194 32.500 0.238 0.000 0.713 102 K HN 0.550 nan 8.250 nan 0.000 0.443 103 Y N 1.112 121.430 120.300 0.029 0.000 2.081 103 Y HA -0.275 4.275 4.550 -0.001 0.000 0.280 103 Y C 2.274 178.067 175.900 -0.179 0.000 1.163 103 Y CA 1.998 59.945 58.100 -0.255 0.000 1.135 103 Y CB -0.124 38.122 38.460 -0.357 0.000 0.970 103 Y HN 0.006 nan 8.280 nan 0.000 0.498 104 R N -0.005 120.565 120.500 0.118 0.000 2.241 104 R HA -0.109 4.230 4.340 -0.001 0.000 0.224 104 R C 2.116 178.402 176.300 -0.024 0.000 1.101 104 R CA 1.181 57.324 56.100 0.072 0.000 0.995 104 R CB -0.293 30.084 30.300 0.129 0.000 0.870 104 R HN 0.518 nan 8.270 nan 0.000 0.463 105 S N -0.772 114.900 115.700 -0.047 0.000 2.548 105 S HA 0.126 4.596 4.470 -0.001 0.000 0.215 105 S C 0.671 175.214 174.600 -0.095 0.000 0.976 105 S CA -0.307 57.870 58.200 -0.038 0.000 0.908 105 S CB 0.115 63.314 63.200 -0.002 0.000 0.781 105 S HN 0.086 nan 8.310 nan 0.000 0.519 106 L N 2.001 123.094 121.223 -0.217 0.000 2.326 106 L HA 0.429 4.769 4.340 -0.001 0.000 0.278 106 L C 0.361 177.113 176.870 -0.198 0.000 1.092 106 L CA -0.480 54.196 54.840 -0.272 0.000 0.810 106 L CB 0.959 42.706 42.059 -0.519 0.000 1.153 106 L HN 0.113 nan 8.230 nan 0.000 0.439 107 K N 3.806 124.127 120.400 -0.132 0.000 2.253 107 K HA 0.353 4.673 4.320 -0.001 0.000 0.277 107 K C -0.059 176.484 176.600 -0.095 0.000 1.053 107 K CA -0.366 55.884 56.287 -0.062 0.000 0.892 107 K CB 0.631 33.117 32.500 -0.023 0.000 1.102 107 K HN 0.598 nan 8.250 nan 0.000 0.469 108 L N 4.268 125.455 121.223 -0.060 0.000 3.017 108 L HA 0.200 4.540 4.340 -0.001 0.000 0.255 108 L C -0.791 175.986 176.870 -0.155 0.000 1.247 108 L CA -0.402 54.397 54.840 -0.068 0.000 1.038 108 L CB -0.157 41.915 42.059 0.021 0.000 1.380 108 L HN 0.645 nan 8.230 nan 0.000 0.548 109 E N -1.757 118.333 120.200 -0.183 0.000 2.389 109 E HA 0.450 4.800 4.350 -0.001 0.000 0.281 109 E C -0.379 176.218 176.600 -0.005 0.000 1.111 109 E CA -0.493 55.789 56.400 -0.198 0.000 0.869 109 E CB 0.438 29.712 29.700 -0.710 0.000 1.259 109 E HN -0.061 nan 8.360 nan 0.000 0.434 110 G N 0.900 109.793 108.800 0.155 0.000 4.543 110 G HA2 0.306 4.265 3.960 -0.001 0.000 0.286 110 G HA3 0.306 4.265 3.960 -0.001 0.000 0.286 110 G C 0.511 175.493 174.900 0.136 0.000 1.112 110 G CA -0.269 44.995 45.100 0.274 0.000 0.870 110 G HN 0.488 nan 8.290 nan 0.000 0.540 111 I N -0.030 120.604 120.570 0.108 0.000 2.151 111 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 111 I C 2.867 179.023 176.117 0.066 0.000 1.080 111 I CA 1.325 62.703 61.300 0.130 0.000 1.339 111 I CB -0.002 38.083 38.000 0.142 0.000 1.039 111 I HN 0.154 nan 8.210 nan 0.000 0.409 112 R N 0.179 120.677 120.500 -0.004 0.000 2.161 112 R HA -0.065 4.274 4.340 -0.001 0.000 0.213 112 R C 2.261 178.520 176.300 -0.070 0.000 1.055 112 R CA 0.610 56.652 56.100 -0.097 0.000 0.996 112 R CB -0.108 30.008 30.300 -0.306 0.000 0.901 112 R HN 0.299 nan 8.270 nan 0.000 0.456 113 K N 1.014 121.402 120.400 -0.021 0.000 2.167 113 K HA 0.084 4.404 4.320 -0.001 0.000 0.203 113 K C 0.270 176.873 176.600 0.006 0.000 1.052 113 K CA 0.463 56.768 56.287 0.030 0.000 0.956 113 K CB 0.240 32.815 32.500 0.124 0.000 0.735 113 K HN 0.053 nan 8.250 nan 0.000 0.451 114 A N 2.386 125.125 122.820 -0.136 0.000 2.409 114 A HA 0.169 4.488 4.320 -0.001 0.000 0.267 114 A C -1.764 175.677 177.584 -0.238 0.000 1.127 114 A CA -1.284 50.497 52.037 -0.426 0.000 0.795 114 A CB 0.262 18.625 19.000 -1.062 0.000 1.061 114 A HN 0.215 nan 8.150 nan 0.000 0.502 115 P HA -0.027 nan 4.420 nan 0.000 0.225 115 P C -0.002 177.214 177.300 -0.139 0.000 1.148 115 P CA 0.800 63.834 63.100 -0.111 0.000 0.779 115 P CB 0.054 31.717 31.700 -0.062 0.000 0.780 116 L N -1.225 119.868 121.223 -0.216 0.000 2.431 116 L HA 0.592 4.932 4.340 -0.001 0.000 0.266 116 L C -1.114 175.593 176.870 -0.271 0.000 0.978 116 L CA -0.638 54.071 54.840 -0.218 0.000 0.822 116 L CB 2.439 44.359 42.059 -0.232 0.000 1.310 116 L HN -0.376 nan 8.230 nan 0.000 0.409 117 S N 4.739 120.285 115.700 -0.256 0.000 2.536 117 S HA 0.784 5.254 4.470 -0.001 0.000 0.287 117 S C -0.986 173.287 174.600 -0.544 0.000 1.101 117 S CA -0.429 57.537 58.200 -0.389 0.000 0.950 117 S CB 1.495 64.579 63.200 -0.194 0.000 1.056 117 S HN 0.513 nan 8.310 nan 0.000 0.481 118 I N 1.662 121.810 120.570 -0.702 0.000 2.478 118 I HA 0.343 4.513 4.170 -0.001 0.000 0.287 118 I C -0.604 175.090 176.117 -0.705 0.000 1.042 118 I CA -0.559 60.405 61.300 -0.561 0.000 1.067 118 I CB 1.658 39.455 38.000 -0.339 0.000 1.233 118 I HN 0.551 nan 8.210 nan 0.000 0.431 119 C N 7.889 126.835 119.300 -0.590 0.000 2.281 119 C HA 0.517 4.977 4.460 -0.001 0.000 0.336 119 C C 0.289 175.147 174.990 -0.219 0.000 1.217 119 C CA -0.269 58.497 59.018 -0.419 0.000 1.730 119 C CB -0.342 27.242 27.740 -0.259 0.000 2.338 119 C HN 0.529 nan 8.230 nan 0.000 0.521 120 V N 7.766 127.556 119.914 -0.206 0.000 2.385 120 V HA 0.438 4.558 4.120 -0.001 0.000 0.269 120 V C 0.837 176.849 176.094 -0.137 0.000 1.043 120 V CA -0.038 62.142 62.300 -0.201 0.000 0.906 120 V CB 1.172 32.877 31.823 -0.196 0.000 0.995 120 V HN 0.985 nan 8.190 nan 0.000 0.467 121 T N 1.308 115.767 114.554 -0.159 0.000 2.948 121 T HA 0.590 4.940 4.350 -0.001 0.000 0.285 121 T C -0.456 174.216 174.700 -0.046 0.000 1.019 121 T CA -0.789 61.266 62.100 -0.074 0.000 1.013 121 T CB 1.862 70.681 68.868 -0.081 0.000 1.117 121 T HN 0.683 nan 8.240 nan 0.000 0.533 122 C N 2.285 121.579 119.300 -0.009 0.000 2.381 122 C HA 0.512 4.972 4.460 -0.001 0.000 0.328 122 C C -0.589 174.396 174.990 -0.008 0.000 1.190 122 C CA -0.684 58.338 59.018 0.007 0.000 1.369 122 C CB -0.217 27.555 27.740 0.052 0.000 2.029 122 C HN 0.992 nan 8.230 nan 0.000 0.448 123 D N 4.460 124.845 120.400 -0.024 0.000 2.402 123 D HA 0.193 4.833 4.640 -0.001 0.000 0.235 123 D C 1.384 177.701 176.300 0.027 0.000 1.226 123 D CA -0.145 53.869 54.000 0.024 0.000 0.918 123 D CB 0.748 41.562 40.800 0.022 0.000 1.043 123 D HN 0.552 nan 8.370 nan 0.000 0.506 124 R N 1.692 122.222 120.500 0.050 0.000 2.200 124 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 124 R C 1.601 177.907 176.300 0.009 0.000 1.127 124 R CA 1.086 57.201 56.100 0.025 0.000 0.989 124 R CB -1.255 29.064 30.300 0.032 0.000 0.869 124 R HN 0.479 nan 8.270 nan 0.000 0.459 125 T N -2.710 111.859 114.554 0.025 0.000 3.145 125 T HA 0.206 4.555 4.350 -0.001 0.000 0.255 125 T C 0.780 175.436 174.700 -0.073 0.000 1.039 125 T CA -0.531 61.543 62.100 -0.044 0.000 0.928 125 T CB 0.384 69.188 68.868 -0.107 0.000 1.029 125 T HN 0.040 nan 8.240 nan 0.000 0.554 126 R N 0.367 120.831 120.500 -0.059 0.000 2.615 126 R HA 0.487 4.827 4.340 -0.001 0.000 0.270 126 R C 1.333 177.578 176.300 -0.092 0.000 1.081 126 R CA 1.129 57.177 56.100 -0.087 0.000 1.154 126 R CB -0.102 30.133 30.300 -0.108 0.000 1.063 126 R HN 0.350 nan 8.270 nan 0.000 0.519 127 G N 0.799 109.541 108.800 -0.096 0.000 2.175 127 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.244 127 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.244 127 G C 0.529 175.392 174.900 -0.062 0.000 0.982 127 G CA -0.093 44.958 45.100 -0.083 0.000 0.641 127 G HN 1.469 nan 8.290 nan 0.000 0.527 128 G N -0.957 107.804 108.800 -0.064 0.000 2.698 128 G HA2 0.311 4.270 3.960 -0.001 0.000 0.225 128 G HA3 0.311 4.270 3.960 -0.001 0.000 0.225 128 G C 1.183 176.054 174.900 -0.050 0.000 1.345 128 G CA 1.325 46.393 45.100 -0.054 0.000 0.871 128 G HN 1.873 nan 8.290 nan 0.000 0.540 129 A N -1.163 121.632 122.820 -0.043 0.000 1.883 129 A HA 0.368 4.687 4.320 -0.001 0.000 0.217 129 A C 1.342 178.903 177.584 -0.038 0.000 1.186 129 A CA 2.757 54.770 52.037 -0.039 0.000 0.624 129 A CB -0.283 18.696 19.000 -0.034 0.000 0.822 129 A HN 1.864 nan 8.150 nan 0.000 0.444 130 V N -0.165 119.729 119.914 -0.034 0.000 2.483 130 V HA 0.469 4.588 4.120 -0.001 0.000 0.297 130 V C -0.581 175.497 176.094 -0.027 0.000 1.027 130 V CA -0.622 61.658 62.300 -0.033 0.000 0.855 130 V CB 1.400 33.205 31.823 -0.029 0.000 0.995 130 V HN 0.234 nan 8.190 nan 0.000 0.424 131 V N 7.072 126.969 119.914 -0.028 0.000 2.370 131 V HA 0.514 4.634 4.120 -0.001 0.000 0.279 131 V C 0.099 176.192 176.094 -0.002 0.000 1.029 131 V CA -0.565 61.724 62.300 -0.019 0.000 0.870 131 V CB 1.415 33.220 31.823 -0.030 0.000 0.984 131 V HN 0.857 nan 8.190 nan 0.000 0.451 132 L N 7.800 129.031 121.223 0.014 0.000 2.640 132 L HA 0.282 4.622 4.340 -0.001 0.000 0.280 132 L C 1.428 178.323 176.870 0.042 0.000 1.229 132 L CA 1.599 56.458 54.840 0.032 0.000 0.919 132 L CB 0.157 42.241 42.059 0.041 0.000 1.168 132 L HN 1.198 nan 8.230 nan 0.000 0.496 133 G N 3.884 112.718 108.800 0.057 0.000 2.205 133 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.261 133 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.261 133 G C 1.078 176.014 174.900 0.061 0.000 0.980 133 G CA 0.605 45.747 45.100 0.070 0.000 0.632 133 G HN 0.748 nan 8.290 nan 0.000 0.533 134 R N 0.666 121.184 120.500 0.030 0.000 2.397 134 R HA 0.178 4.518 4.340 -0.001 0.000 0.241 134 R C 2.632 178.918 176.300 -0.023 0.000 0.914 134 R CA 1.265 57.365 56.100 0.001 0.000 1.071 134 R CB -0.177 30.109 30.300 -0.022 0.000 1.116 134 R HN 0.484 nan 8.270 nan 0.000 0.524 135 T N -2.293 112.245 114.554 -0.028 0.000 2.929 135 T HA -0.116 4.234 4.350 -0.001 0.000 0.271 135 T C 1.241 175.727 174.700 -0.358 0.000 1.085 135 T CA 1.061 63.063 62.100 -0.164 0.000 1.125 135 T CB -0.185 68.579 68.868 -0.174 0.000 0.874 135 T HN 0.330 nan 8.240 nan 0.000 0.494 136 H N -0.224 118.845 119.070 -0.002 0.000 2.986 136 H HA 0.369 4.925 4.556 -0.001 0.000 0.267 136 H C 0.035 175.361 175.328 -0.003 0.000 1.072 136 H CA -0.271 55.778 56.048 0.000 0.000 1.202 136 H CB 0.626 30.393 29.762 0.008 0.000 1.535 136 H HN 0.290 nan 8.280 nan 0.000 0.522 137 N N 1.392 120.130 118.700 0.062 0.000 2.629 137 N HA 0.070 4.809 4.740 -0.001 0.000 0.277 137 N C -2.356 173.127 175.510 -0.045 0.000 1.188 137 N CA -1.290 51.769 53.050 0.016 0.000 0.835 137 N CB 2.046 40.555 38.487 0.037 0.000 1.420 137 N HN -0.072 nan 8.380 nan 0.000 0.542 138 P HA -0.070 nan 4.420 nan 0.000 0.234 138 P C 0.399 177.621 177.300 -0.129 0.000 1.167 138 P CA 0.970 64.024 63.100 -0.077 0.000 0.763 138 P CB 0.591 32.258 31.700 -0.054 0.000 0.835 139 Q N -1.634 118.034 119.800 -0.221 0.000 2.424 139 Q HA 0.116 4.455 4.340 -0.001 0.000 0.204 139 Q C 1.947 177.551 176.000 -0.662 0.000 0.933 139 Q CA 0.246 55.791 55.803 -0.430 0.000 0.929 139 Q CB -0.341 28.062 28.738 -0.558 0.000 1.037 139 Q HN 0.055 nan 8.270 nan 0.000 0.511 140 M N 1.803 121.159 119.600 -0.407 0.000 2.260 140 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 140 M C 1.177 177.434 176.300 -0.070 0.000 1.066 140 M CA 1.553 56.725 55.300 -0.213 0.000 1.082 140 M CB -0.141 32.433 32.600 -0.043 0.000 1.388 140 M HN 0.288 nan 8.290 nan 0.000 0.419 141 D N -1.029 119.325 120.400 -0.076 0.000 2.162 141 D HA -0.136 4.504 4.640 -0.001 0.000 0.203 141 D C 1.956 178.290 176.300 0.056 0.000 0.967 141 D CA 1.136 55.133 54.000 -0.006 0.000 0.840 141 D CB -0.906 39.874 40.800 -0.033 0.000 0.972 141 D HN 0.397 nan 8.370 nan 0.000 0.482 142 L N -0.555 120.678 121.223 0.017 0.000 2.046 142 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 142 L C 2.603 179.659 176.870 0.309 0.000 1.077 142 L CA 0.977 55.896 54.840 0.132 0.000 0.747 142 L CB -0.623 41.495 42.059 0.099 0.000 0.896 142 L HN -0.034 nan 8.230 nan 0.000 0.432 143 Y N 0.160 120.549 120.300 0.149 0.000 2.207 143 Y HA -0.207 4.343 4.550 -0.001 0.000 0.287 143 Y C 2.958 178.977 175.900 0.198 0.000 1.156 143 Y CA 0.753 58.951 58.100 0.164 0.000 1.182 143 Y CB -1.282 37.257 38.460 0.132 0.000 0.979 143 Y HN 0.164 nan 8.280 nan 0.000 0.521 144 S N -0.648 115.271 115.700 0.365 0.000 2.368 144 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 144 S C 2.108 177.004 174.600 0.493 0.000 1.030 144 S CA 1.787 60.223 58.200 0.394 0.000 0.999 144 S CB -0.642 62.749 63.200 0.319 0.000 0.844 144 S HN 0.502 nan 8.310 nan 0.000 0.459 145 T N 2.167 116.986 114.554 0.442 0.000 2.759 145 T HA -0.060 4.289 4.350 -0.001 0.000 0.269 145 T C 1.902 176.757 174.700 0.258 0.000 1.042 145 T CA 1.144 63.489 62.100 0.410 0.000 1.140 145 T CB -0.403 68.632 68.868 0.278 0.000 0.864 145 T HN 0.197 nan 8.240 nan 0.000 0.455 146 V N 0.776 120.868 119.914 0.296 0.000 2.427 146 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 146 V C 2.785 179.017 176.094 0.230 0.000 1.051 146 V CA 1.189 63.671 62.300 0.304 0.000 1.048 146 V CB -0.801 31.240 31.823 0.364 0.000 0.666 146 V HN 0.599 nan 8.190 nan 0.000 0.456 147 C N 0.322 119.747 119.300 0.209 0.000 2.411 147 C HA -0.105 4.354 4.460 -0.001 0.000 0.279 147 C C 3.060 178.078 174.990 0.047 0.000 1.288 147 C CA 0.858 59.962 59.018 0.144 0.000 1.764 147 C CB -1.337 26.507 27.740 0.174 0.000 1.974 147 C HN 0.637 nan 8.230 nan 0.000 0.498 148 A N 0.063 122.854 122.820 -0.048 0.000 1.898 148 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 148 A C 2.272 179.805 177.584 -0.085 0.000 1.181 148 A CA 1.874 53.753 52.037 -0.264 0.000 0.620 148 A CB -0.635 17.982 19.000 -0.638 0.000 0.819 148 A HN 0.355 nan 8.150 nan 0.000 0.442 149 V N -0.118 119.800 119.914 0.006 0.000 2.343 149 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 149 V C 2.745 178.948 176.094 0.182 0.000 1.051 149 V CA 2.332 64.646 62.300 0.024 0.000 1.036 149 V CB -0.723 31.069 31.823 -0.052 0.000 0.654 149 V HN 0.666 nan 8.190 nan 0.000 0.451 150 Q N 0.599 120.543 119.800 0.242 0.000 2.124 150 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 150 Q C 1.983 178.093 176.000 0.183 0.000 0.977 150 Q CA 1.889 57.859 55.803 0.278 0.000 0.850 150 Q CB -0.469 28.376 28.738 0.178 0.000 0.901 150 Q HN 0.626 nan 8.270 nan 0.000 0.429 151 N N -0.183 118.568 118.700 0.085 0.000 2.084 151 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 151 N C 1.581 177.114 175.510 0.039 0.000 1.030 151 N CA 1.163 54.234 53.050 0.036 0.000 0.849 151 N CB -0.400 38.071 38.487 -0.027 0.000 1.012 151 N HN 0.342 nan 8.380 nan 0.000 0.423 152 L N -0.776 120.454 121.223 0.012 0.000 2.046 152 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 152 L C 2.188 179.101 176.870 0.072 0.000 1.077 152 L CA 1.213 56.034 54.840 -0.031 0.000 0.747 152 L CB -0.206 41.779 42.059 -0.122 0.000 0.896 152 L HN 0.289 nan 8.230 nan 0.000 0.432 153 W N 0.572 121.850 121.300 -0.036 0.000 2.335 153 W HA -0.229 4.431 4.660 -0.001 0.000 0.311 153 W C 2.361 178.884 176.519 0.007 0.000 1.213 153 W CA 1.741 59.087 57.345 0.002 0.000 1.274 153 W CB -0.588 28.898 29.460 0.044 0.000 1.148 153 W HN 0.193 nan 8.180 nan 0.000 0.498 154 L N 0.046 121.422 121.223 0.255 0.000 2.072 154 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 154 L C 2.714 179.644 176.870 0.100 0.000 1.079 154 L CA 1.346 56.262 54.840 0.126 0.000 0.752 154 L CB -1.388 40.705 42.059 0.056 0.000 0.906 154 L HN -0.150 nan 8.230 nan 0.000 0.436 155 A N 0.231 123.096 122.820 0.075 0.000 1.940 155 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 155 A C 2.542 180.153 177.584 0.045 0.000 1.176 155 A CA 1.779 53.841 52.037 0.041 0.000 0.631 155 A CB -0.681 18.322 19.000 0.005 0.000 0.814 155 A HN 0.399 nan 8.150 nan 0.000 0.446 156 A N -0.031 122.825 122.820 0.059 0.000 1.877 156 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 156 A C 2.168 179.807 177.584 0.091 0.000 1.186 156 A CA 2.159 54.224 52.037 0.047 0.000 0.620 156 A CB -0.484 18.540 19.000 0.040 0.000 0.822 156 A HN 0.474 nan 8.150 nan 0.000 0.443 157 R N 0.382 120.965 120.500 0.139 0.000 2.103 157 R HA -0.098 4.242 4.340 -0.001 0.000 0.242 157 R C 2.012 178.371 176.300 0.098 0.000 1.142 157 R CA 2.098 58.276 56.100 0.130 0.000 0.960 157 R CB -0.907 29.468 30.300 0.125 0.000 0.858 157 R HN 0.405 nan 8.270 nan 0.000 0.439 158 A N 0.382 123.251 122.820 0.081 0.000 2.015 158 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 158 A C 1.510 179.139 177.584 0.075 0.000 1.163 158 A CA 1.370 53.448 52.037 0.069 0.000 0.646 158 A CB -0.251 18.782 19.000 0.056 0.000 0.806 158 A HN 0.381 nan 8.150 nan 0.000 0.448 159 E N -1.046 119.202 120.200 0.080 0.000 2.489 159 E HA 0.174 4.523 4.350 -0.001 0.000 0.193 159 E C 1.074 177.778 176.600 0.173 0.000 1.057 159 E CA 0.587 57.050 56.400 0.104 0.000 0.866 159 E CB -0.112 29.629 29.700 0.068 0.000 0.916 159 E HN 0.752 nan 8.360 nan 0.000 0.500 160 G N 1.241 110.133 108.800 0.153 0.000 2.147 160 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 160 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 160 G C 0.212 175.256 174.900 0.240 0.000 1.005 160 G CA 0.356 45.577 45.100 0.202 0.000 0.713 160 G HN 0.162 nan 8.290 nan 0.000 0.515 161 V N 0.685 120.668 119.914 0.116 0.000 2.370 161 V HA 0.729 4.848 4.120 -0.001 0.000 0.283 161 V C 1.133 177.282 176.094 0.093 0.000 1.023 161 V CA -0.102 62.202 62.300 0.006 0.000 0.857 161 V CB 1.508 33.234 31.823 -0.163 0.000 0.985 161 V HN 0.696 nan 8.190 nan 0.000 0.443 162 G N 3.641 112.538 108.800 0.162 0.000 2.444 162 G HA2 0.542 4.501 3.960 -0.001 0.000 0.268 162 G HA3 0.542 4.501 3.960 -0.001 0.000 0.268 162 G C -0.880 174.202 174.900 0.304 0.000 1.203 162 G CA -0.215 45.023 45.100 0.229 0.000 0.835 162 G HN 0.575 nan 8.290 nan 0.000 0.543 163 V N 0.496 120.553 119.914 0.238 0.000 2.760 163 V HA 0.836 4.956 4.120 -0.001 0.000 0.309 163 V C 0.382 176.477 176.094 0.002 0.000 1.077 163 V CA -0.348 61.942 62.300 -0.015 0.000 0.910 163 V CB 2.154 33.673 31.823 -0.508 0.000 1.008 163 V HN 1.148 nan 8.190 nan 0.000 0.424 164 G N 2.257 111.064 108.800 0.011 0.000 2.662 164 G HA2 0.537 4.496 3.960 -0.001 0.000 0.302 164 G HA3 0.537 4.496 3.960 -0.001 0.000 0.302 164 G C -1.886 173.032 174.900 0.030 0.000 1.389 164 G CA -0.445 44.727 45.100 0.119 0.000 0.998 164 G HN 0.571 nan 8.290 nan 0.000 0.502 165 W N 3.127 124.368 121.300 -0.100 0.000 2.417 165 W HA 0.618 5.278 4.660 -0.001 0.000 0.317 165 W C -1.215 175.349 176.519 0.075 0.000 1.121 165 W CA -1.019 56.307 57.345 -0.032 0.000 1.208 165 W CB 1.736 31.220 29.460 0.039 0.000 1.253 165 W HN 0.274 nan 8.180 nan 0.000 0.533 166 V N 5.947 126.236 119.914 0.624 0.000 2.409 166 V HA 0.146 4.265 4.120 -0.001 0.000 0.290 166 V C 0.530 176.760 176.094 0.227 0.000 1.017 166 V CA -0.419 62.077 62.300 0.327 0.000 0.841 166 V CB 1.199 33.156 31.823 0.222 0.000 1.003 166 V HN 0.600 nan 8.190 nan 0.000 0.426 167 S N 3.477 119.167 115.700 -0.017 0.000 2.629 167 S HA 0.401 4.870 4.470 -0.001 0.000 0.236 167 S C 0.241 174.519 174.600 -0.536 0.000 1.010 167 S CA -0.145 57.944 58.200 -0.186 0.000 0.981 167 S CB -0.080 63.102 63.200 -0.029 0.000 0.919 167 S HN 0.545 nan 8.310 nan 0.000 0.514 168 I N 4.071 124.266 120.570 -0.625 0.000 2.241 168 I HA 0.450 4.620 4.170 -0.001 0.000 0.294 168 I C -0.797 174.996 176.117 -0.540 0.000 1.145 168 I CA -0.422 60.620 61.300 -0.429 0.000 1.261 168 I CB -0.525 37.423 38.000 -0.087 0.000 1.475 168 I HN 0.356 nan 8.210 nan 0.000 0.533 169 F N 2.659 122.572 119.950 -0.061 0.000 2.985 169 F HA 0.280 4.807 4.527 -0.001 0.000 0.332 169 F C -0.976 174.722 175.800 -0.170 0.000 1.126 169 F CA -1.410 56.513 58.000 -0.129 0.000 0.884 169 F CB 0.286 39.264 39.000 -0.038 0.000 1.361 169 F HN 0.044 nan 8.300 nan 0.000 0.450 170 H N 1.872 121.117 119.070 0.291 0.000 2.800 170 H HA 0.179 4.735 4.556 -0.001 0.000 0.291 170 H C 0.968 176.394 175.328 0.162 0.000 1.076 170 H CA 0.672 56.822 56.048 0.169 0.000 1.452 170 H CB 1.787 31.592 29.762 0.072 0.000 1.461 170 H HN 0.948 nan 8.280 nan 0.000 0.488 171 E N 2.742 123.103 120.200 0.267 0.000 2.070 171 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 171 E C 1.871 178.534 176.600 0.105 0.000 1.004 171 E CA 1.895 58.413 56.400 0.196 0.000 0.805 171 E CB 0.266 30.077 29.700 0.184 0.000 0.744 171 E HN 0.690 nan 8.360 nan 0.000 0.451 172 S N 0.208 115.969 115.700 0.103 0.000 2.402 172 S HA -0.249 4.221 4.470 -0.001 0.000 0.233 172 S C 1.770 176.384 174.600 0.023 0.000 1.030 172 S CA 1.617 59.849 58.200 0.053 0.000 1.003 172 S CB -0.406 62.821 63.200 0.045 0.000 0.813 172 S HN 0.350 nan 8.310 nan 0.000 0.477 173 E N 0.524 120.742 120.200 0.029 0.000 2.106 173 E HA -0.014 4.335 4.350 -0.001 0.000 0.192 173 E C 1.966 178.524 176.600 -0.069 0.000 0.984 173 E CA 1.125 57.515 56.400 -0.017 0.000 0.806 173 E CB -0.139 29.560 29.700 -0.001 0.000 0.750 173 E HN 0.481 nan 8.360 nan 0.000 0.458 174 I N 1.254 121.755 120.570 -0.115 0.000 2.353 174 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 174 I C 1.943 178.037 176.117 -0.039 0.000 1.119 174 I CA 1.260 62.461 61.300 -0.166 0.000 1.417 174 I CB -0.719 37.097 38.000 -0.308 0.000 1.078 174 I HN 0.042 nan 8.210 nan 0.000 0.421 175 K N 1.050 121.444 120.400 -0.009 0.000 2.148 175 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 175 K C 2.215 178.812 176.600 -0.006 0.000 1.050 175 K CA 1.353 57.642 56.287 0.003 0.000 0.942 175 K CB -0.087 32.416 32.500 0.006 0.000 0.724 175 K HN 0.264 nan 8.250 nan 0.000 0.446 176 A N 1.463 124.277 122.820 -0.011 0.000 1.898 176 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 176 A C 2.073 179.652 177.584 -0.009 0.000 1.181 176 A CA 1.097 53.128 52.037 -0.011 0.000 0.620 176 A CB -0.487 18.504 19.000 -0.014 0.000 0.819 176 A HN 0.151 nan 8.150 nan 0.000 0.442 177 I N -0.482 120.080 120.570 -0.013 0.000 2.286 177 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 177 I C 1.723 177.851 176.117 0.018 0.000 1.115 177 I CA 1.147 62.445 61.300 -0.003 0.000 1.392 177 I CB -0.176 37.813 38.000 -0.019 0.000 1.065 177 I HN 0.251 nan 8.210 nan 0.000 0.418 178 L N 0.105 121.344 121.223 0.026 0.000 2.607 178 L HA 0.283 4.622 4.340 -0.001 0.000 0.228 178 L C 1.351 178.225 176.870 0.007 0.000 1.123 178 L CA 0.295 55.152 54.840 0.029 0.000 0.890 178 L CB -0.089 42.000 42.059 0.050 0.000 1.103 178 L HN 0.433 nan 8.230 nan 0.000 0.468 179 G N 1.568 110.367 108.800 -0.001 0.000 2.198 179 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 179 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 179 G C 0.210 175.095 174.900 -0.024 0.000 1.025 179 G CA -0.123 44.971 45.100 -0.010 0.000 0.769 179 G HN 0.325 nan 8.290 nan 0.000 0.507 180 I N 1.238 121.791 120.570 -0.029 0.000 2.556 180 I HA 0.187 4.357 4.170 -0.001 0.000 0.284 180 I C -1.149 174.917 176.117 -0.085 0.000 1.114 180 I CA -1.889 59.376 61.300 -0.058 0.000 1.418 180 I CB 0.641 38.614 38.000 -0.045 0.000 1.394 180 I HN -0.039 nan 8.210 nan 0.000 0.552 181 P HA -0.039 nan 4.420 nan 0.000 0.271 181 P C 0.398 177.586 177.300 -0.185 0.000 1.238 181 P CA -0.243 62.745 63.100 -0.187 0.000 0.794 181 P CB 0.462 31.942 31.700 -0.366 0.000 0.959 182 D N 0.400 120.741 120.400 -0.097 0.000 2.183 182 D HA -0.204 4.436 4.640 -0.001 0.000 0.203 182 D C 1.112 177.396 176.300 -0.026 0.000 0.969 182 D CA 1.477 55.456 54.000 -0.035 0.000 0.842 182 D CB -0.714 40.098 40.800 0.021 0.000 0.957 182 D HN 0.661 nan 8.370 nan 0.000 0.484 183 H N -0.400 118.668 119.070 -0.005 0.000 2.556 183 H HA 0.354 4.909 4.556 -0.001 0.000 0.268 183 H C 0.007 175.328 175.328 -0.012 0.000 0.996 183 H CA -0.279 55.762 56.048 -0.010 0.000 1.157 183 H CB -0.195 29.556 29.762 -0.018 0.000 1.355 183 H HN -0.068 nan 8.280 nan 0.000 0.597 184 V N 0.732 120.488 119.914 -0.262 0.000 2.555 184 V HA 0.250 4.370 4.120 -0.001 0.000 0.302 184 V C -0.158 175.895 176.094 -0.068 0.000 1.038 184 V CA -1.032 61.167 62.300 -0.168 0.000 0.887 184 V CB 1.967 33.634 31.823 -0.260 0.000 0.991 184 V HN 0.508 nan 8.190 nan 0.000 0.434 185 E N 3.622 123.813 120.200 -0.014 0.000 2.212 185 E HA 0.590 4.940 4.350 -0.001 0.000 0.268 185 E C -1.249 175.380 176.600 0.049 0.000 0.902 185 E CA -0.796 55.622 56.400 0.029 0.000 0.779 185 E CB 1.864 31.596 29.700 0.053 0.000 1.172 185 E HN 0.633 nan 8.360 nan 0.000 0.409 186 I N 5.031 125.654 120.570 0.089 0.000 2.371 186 I HA 0.074 4.244 4.170 -0.001 0.000 0.290 186 I C 1.111 177.334 176.117 0.177 0.000 1.028 186 I CA -0.248 61.125 61.300 0.122 0.000 1.345 186 I CB 1.454 39.561 38.000 0.178 0.000 1.407 186 I HN 0.555 nan 8.210 nan 0.000 0.501 187 V N 4.634 124.643 119.914 0.159 0.000 3.212 187 V HA 0.540 4.660 4.120 -0.001 0.000 0.244 187 V C 0.584 176.867 176.094 0.315 0.000 1.151 187 V CA 0.718 63.170 62.300 0.254 0.000 1.119 187 V CB 0.623 32.588 31.823 0.237 0.000 0.838 187 V HN 0.723 nan 8.190 nan 0.000 0.470 188 A N -0.575 122.268 122.820 0.038 0.000 2.574 188 A HA 0.606 4.925 4.320 -0.001 0.000 0.297 188 A C -1.980 175.504 177.584 -0.166 0.000 1.062 188 A CA -0.398 51.453 52.037 -0.310 0.000 0.686 188 A CB 1.385 19.598 19.000 -1.311 0.000 1.285 188 A HN 0.578 nan 8.150 nan 0.000 0.403 189 W N 4.438 125.607 121.300 -0.218 0.000 2.411 189 W HA 0.626 5.285 4.660 -0.001 0.000 0.317 189 W C -2.320 174.076 176.519 -0.205 0.000 1.030 189 W CA -0.625 56.689 57.345 -0.052 0.000 1.239 189 W CB 1.120 30.756 29.460 0.293 0.000 1.304 189 W HN 0.623 nan 8.180 nan 0.000 0.437 190 L N 6.421 127.284 121.223 -0.601 0.000 2.329 190 L HA 0.474 4.813 4.340 -0.001 0.000 0.279 190 L C -0.288 176.357 176.870 -0.375 0.000 1.014 190 L CA -0.709 53.865 54.840 -0.442 0.000 0.814 190 L CB 1.853 43.596 42.059 -0.526 0.000 1.257 190 L HN 0.227 nan 8.230 nan 0.000 0.424 191 C N 3.870 123.062 119.300 -0.181 0.000 2.329 191 C HA 0.745 5.204 4.460 -0.001 0.000 0.329 191 C C -0.063 174.657 174.990 -0.449 0.000 1.275 191 C CA -0.533 58.321 59.018 -0.274 0.000 1.726 191 C CB 0.827 28.470 27.740 -0.163 0.000 2.291 191 C HN 0.459 nan 8.230 nan 0.000 0.514 192 L N 2.892 123.771 121.223 -0.574 0.000 2.370 192 L HA 0.970 5.310 4.340 -0.001 0.000 0.266 192 L C 0.340 176.917 176.870 -0.490 0.000 1.002 192 L CA 0.188 54.768 54.840 -0.433 0.000 0.818 192 L CB 1.801 43.667 42.059 -0.321 0.000 1.325 192 L HN 0.945 nan 8.230 nan 0.000 0.418 193 G N 0.531 109.227 108.800 -0.174 0.000 2.473 193 G HA2 0.434 4.394 3.960 -0.001 0.000 0.298 193 G HA3 0.434 4.394 3.960 -0.001 0.000 0.298 193 G C -1.505 173.463 174.900 0.114 0.000 1.575 193 G CA -0.747 44.325 45.100 -0.046 0.000 0.846 193 G HN 0.125 nan 8.290 nan 0.000 0.585 194 F N 0.036 120.064 119.950 0.130 0.000 2.539 194 F HA 0.479 5.005 4.527 -0.001 0.000 0.340 194 F C 1.242 177.120 175.800 0.129 0.000 1.185 194 F CA 0.403 58.466 58.000 0.106 0.000 1.333 194 F CB 1.358 40.394 39.000 0.060 0.000 1.152 194 F HN 0.469 nan 8.300 nan 0.000 0.602 195 V N -1.205 118.894 119.914 0.308 0.000 2.971 195 V HA 0.536 4.655 4.120 -0.001 0.000 0.309 195 V C -0.882 175.287 176.094 0.124 0.000 1.130 195 V CA -0.949 61.451 62.300 0.168 0.000 0.964 195 V CB 1.991 33.872 31.823 0.097 0.000 1.029 195 V HN 0.708 nan 8.190 nan 0.000 0.427 196 D N 0.738 121.180 120.400 0.070 0.000 2.469 196 D HA 0.223 4.862 4.640 -0.001 0.000 0.213 196 D C 0.471 176.782 176.300 0.018 0.000 1.135 196 D CA -0.059 53.964 54.000 0.039 0.000 0.834 196 D CB 0.297 41.109 40.800 0.019 0.000 1.009 196 D HN 0.845 nan 8.370 nan 0.000 0.507 197 R N -0.189 120.318 120.500 0.012 0.000 2.626 197 R HA 0.705 5.045 4.340 -0.001 0.000 0.274 197 R C -1.608 174.687 176.300 -0.009 0.000 1.031 197 R CA -0.908 55.182 56.100 -0.016 0.000 0.898 197 R CB 1.396 31.668 30.300 -0.047 0.000 1.222 197 R HN -0.041 nan 8.270 nan 0.000 0.455 198 L N 2.175 123.391 121.223 -0.011 0.000 2.393 198 L HA 0.494 4.833 4.340 -0.001 0.000 0.260 198 L C -0.867 176.015 176.870 0.019 0.000 1.002 198 L CA -1.361 53.501 54.840 0.037 0.000 0.818 198 L CB 2.319 44.417 42.059 0.066 0.000 1.369 198 L HN 0.575 nan 8.230 nan 0.000 0.412 199 Y N 0.845 121.140 120.300 -0.008 0.000 2.480 199 Y HA -0.019 4.530 4.550 -0.001 0.000 0.338 199 Y C 1.353 177.252 175.900 -0.001 0.000 1.220 199 Y CA 0.392 58.488 58.100 -0.006 0.000 1.430 199 Y CB 0.838 39.293 38.460 -0.008 0.000 1.311 199 Y HN 0.557 nan 8.280 nan 0.000 0.575 200 Q N 1.289 121.169 119.800 0.133 0.000 2.398 200 Q HA 0.011 4.351 4.340 -0.001 0.000 0.204 200 Q C -0.303 175.749 176.000 0.087 0.000 0.932 200 Q CA 0.522 56.373 55.803 0.080 0.000 0.916 200 Q CB 0.388 29.149 28.738 0.039 0.000 1.024 200 Q HN 0.710 nan 8.270 nan 0.000 0.504 201 E N -0.017 120.260 120.200 0.129 0.000 2.433 201 E HA 0.450 4.799 4.350 -0.001 0.000 0.273 201 E C -2.893 173.744 176.600 0.063 0.000 0.950 201 E CA -2.710 53.737 56.400 0.078 0.000 0.796 201 E CB 1.477 31.217 29.700 0.067 0.000 1.330 201 E HN -0.300 nan 8.360 nan 0.000 0.455 202 P HA -0.043 nan 4.420 nan 0.000 0.262 202 P C 0.006 177.226 177.300 -0.132 0.000 1.182 202 P CA 0.320 63.387 63.100 -0.055 0.000 0.761 202 P CB 0.642 32.320 31.700 -0.037 0.000 0.795 203 E N 2.294 122.298 120.200 -0.327 0.000 2.077 203 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 203 E C 1.457 177.901 176.600 -0.260 0.000 0.989 203 E CA 1.028 57.079 56.400 -0.581 0.000 0.800 203 E CB -0.207 28.987 29.700 -0.843 0.000 0.746 203 E HN 0.248 nan 8.360 nan 0.000 0.452 204 L N 0.369 121.495 121.223 -0.161 0.000 2.191 204 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 204 L C 2.099 178.999 176.870 0.050 0.000 1.103 204 L CA 1.719 56.529 54.840 -0.050 0.000 0.769 204 L CB -0.662 41.381 42.059 -0.026 0.000 0.908 204 L HN 0.176 nan 8.230 nan 0.000 0.438 205 A N -1.140 121.688 122.820 0.013 0.000 1.874 205 A HA -0.003 4.316 4.320 -0.001 0.000 0.214 205 A C 2.447 180.055 177.584 0.039 0.000 1.189 205 A CA 1.258 53.317 52.037 0.037 0.000 0.615 205 A CB -0.877 18.136 19.000 0.022 0.000 0.830 205 A HN 0.360 nan 8.150 nan 0.000 0.443 206 A N -0.082 122.755 122.820 0.028 0.000 1.978 206 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 206 A C 1.839 179.458 177.584 0.059 0.000 1.170 206 A CA 1.686 53.760 52.037 0.062 0.000 0.636 206 A CB -0.383 18.694 19.000 0.127 0.000 0.810 206 A HN 0.509 nan 8.150 nan 0.000 0.448 207 K N -0.842 119.583 120.400 0.041 0.000 2.469 207 K HA 0.269 4.589 4.320 -0.001 0.000 0.201 207 K C 0.826 177.481 176.600 0.092 0.000 1.028 207 K CA 0.340 56.661 56.287 0.056 0.000 1.170 207 K CB -0.207 32.305 32.500 0.021 0.000 0.874 207 K HN 0.565 nan 8.250 nan 0.000 0.507 208 G N 1.388 110.238 108.800 0.084 0.000 2.283 208 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.280 208 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.280 208 G C 0.354 175.317 174.900 0.106 0.000 1.029 208 G CA 0.403 45.547 45.100 0.074 0.000 0.840 208 G HN 0.634 nan 8.290 nan 0.000 0.505 209 W N -0.194 121.082 121.300 -0.040 0.000 2.526 209 W HA 0.302 4.961 4.660 -0.001 0.000 0.294 209 W C 0.959 177.463 176.519 -0.025 0.000 1.181 209 W CA 1.174 58.492 57.345 -0.044 0.000 1.373 209 W CB 0.387 29.805 29.460 -0.069 0.000 1.112 209 W HN 0.263 nan 8.180 nan 0.000 0.545 210 R N 1.396 121.972 120.500 0.126 0.000 2.536 210 R HA 0.102 4.441 4.340 -0.001 0.000 0.269 210 R C -0.625 175.706 176.300 0.051 0.000 1.113 210 R CA -0.499 55.619 56.100 0.029 0.000 0.948 210 R CB 1.542 31.906 30.300 0.107 0.000 1.237 210 R HN -0.144 nan 8.270 nan 0.000 0.441 211 Q N 1.856 121.663 119.800 0.011 0.000 2.199 211 Q HA 0.301 4.641 4.340 -0.001 0.000 0.232 211 Q C -0.366 175.639 176.000 0.007 0.000 0.969 211 Q CA -0.751 55.058 55.803 0.011 0.000 0.925 211 Q CB 0.917 29.654 28.738 -0.002 0.000 1.198 211 Q HN 0.427 nan 8.270 nan 0.000 0.494 212 R N 0.490 120.991 120.500 0.002 0.000 2.537 212 R HA 0.173 4.512 4.340 -0.001 0.000 0.280 212 R C -0.547 175.745 176.300 -0.014 0.000 1.058 212 R CA 0.178 56.274 56.100 -0.007 0.000 1.057 212 R CB -0.130 30.164 30.300 -0.010 0.000 0.973 212 R HN 0.482 nan 8.270 nan 0.000 0.438 213 L N 6.757 127.969 121.223 -0.019 0.000 2.395 213 L HA 0.385 4.725 4.340 -0.001 0.000 0.269 213 L C -1.655 175.192 176.870 -0.039 0.000 1.133 213 L CA -2.168 52.656 54.840 -0.027 0.000 0.812 213 L CB 1.045 43.087 42.059 -0.027 0.000 1.125 213 L HN 0.586 nan 8.230 nan 0.000 0.452 214 P HA -0.012 nan 4.420 nan 0.000 0.264 214 P C 0.439 177.694 177.300 -0.075 0.000 1.229 214 P CA -0.282 62.786 63.100 -0.054 0.000 0.780 214 P CB 0.700 32.368 31.700 -0.052 0.000 0.808 215 L N 5.061 126.239 121.223 -0.074 0.000 2.127 215 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 215 L C 2.015 178.808 176.870 -0.129 0.000 1.089 215 L CA 1.799 56.583 54.840 -0.093 0.000 0.757 215 L CB -0.894 41.120 42.059 -0.075 0.000 0.899 215 L HN 0.423 nan 8.230 nan 0.000 0.434 216 E N -1.549 118.582 120.200 -0.115 0.000 2.265 216 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 216 E C 1.009 177.494 176.600 -0.191 0.000 0.996 216 E CA 1.438 57.757 56.400 -0.135 0.000 0.832 216 E CB -0.506 29.137 29.700 -0.095 0.000 0.756 216 E HN 0.505 nan 8.360 nan 0.000 0.491 217 D N 0.860 121.151 120.400 -0.183 0.000 2.317 217 D HA 0.037 4.677 4.640 -0.001 0.000 0.211 217 D C 1.721 177.783 176.300 -0.397 0.000 0.966 217 D CA 0.549 54.417 54.000 -0.219 0.000 0.876 217 D CB 0.093 40.816 40.800 -0.129 0.000 0.927 217 D HN 0.296 nan 8.370 nan 0.000 0.519 218 L N -0.108 120.880 121.223 -0.391 0.000 2.607 218 L HA 0.192 4.532 4.340 -0.001 0.000 0.228 218 L C 0.018 176.490 176.870 -0.662 0.000 1.123 218 L CA -0.015 54.533 54.840 -0.486 0.000 0.890 218 L CB 0.649 42.564 42.059 -0.240 0.000 1.103 218 L HN -0.253 nan 8.230 nan 0.000 0.468 219 V N 0.309 119.823 119.914 -0.667 0.000 2.409 219 V HA 0.421 4.540 4.120 -0.001 0.000 0.291 219 V C -0.438 175.298 176.094 -0.597 0.000 1.020 219 V CA -0.405 61.584 62.300 -0.518 0.000 0.848 219 V CB 1.528 33.201 31.823 -0.251 0.000 0.990 219 V HN -0.075 nan 8.190 nan 0.000 0.430 220 F N 1.840 121.702 119.950 -0.148 0.000 2.541 220 F HA 0.645 5.171 4.527 -0.000 0.000 0.331 220 F C 0.522 176.279 175.800 -0.073 0.000 1.057 220 F CA -1.122 56.790 58.000 -0.147 0.000 0.975 220 F CB 1.362 40.229 39.000 -0.221 0.000 1.246 220 F HN 0.303 nan 8.300 nan 0.000 0.484 221 E N 1.535 121.833 120.200 0.163 0.000 2.114 221 E HA 0.250 4.599 4.350 -0.001 0.000 0.266 221 E C 0.005 176.650 176.600 0.076 0.000 0.896 221 E CA -0.129 56.323 56.400 0.086 0.000 0.750 221 E CB 1.492 31.223 29.700 0.050 0.000 1.121 221 E HN 0.581 nan 8.360 nan 0.000 0.413 222 E N 0.613 120.857 120.200 0.074 0.000 5.171 222 E HA -0.223 4.127 4.350 -0.001 0.000 0.184 222 E C 0.586 177.227 176.600 0.067 0.000 1.101 222 E CA 2.029 58.465 56.400 0.061 0.000 2.026 222 E CB -1.248 28.476 29.700 0.040 0.000 1.810 222 E HN 0.637 nan 8.360 nan 0.000 0.414 223 G N -0.989 107.846 108.800 0.059 0.000 2.619 223 G HA2 0.432 4.392 3.960 -0.001 0.000 0.296 223 G HA3 0.432 4.392 3.960 -0.001 0.000 0.296 223 G C -1.376 173.509 174.900 -0.026 0.000 1.334 223 G CA -0.190 44.938 45.100 0.047 0.000 0.934 223 G HN 0.098 nan 8.290 nan 0.000 0.476 224 W N 1.076 122.237 121.300 -0.233 0.000 2.264 224 W HA 0.378 5.038 4.660 -0.001 0.000 0.331 224 W C 1.120 177.170 176.519 -0.781 0.000 1.364 224 W CA 1.718 58.729 57.345 -0.558 0.000 1.253 224 W CB 0.584 29.843 29.460 -0.336 0.000 1.215 224 W HN 1.510 nan 8.180 nan 0.000 0.561 225 G N 3.270 110.744 108.800 -2.210 0.000 2.205 225 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.261 225 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.261 225 G C -0.322 174.303 174.900 -0.459 0.000 0.980 225 G CA 0.213 44.579 45.100 -1.224 0.000 0.632 225 G HN 0.530 nan 8.290 nan 0.000 0.533 226 V N 2.409 122.124 119.914 -0.331 0.000 2.498 226 V HA 0.637 4.757 4.120 -0.001 0.000 0.279 226 V C 0.867 177.010 176.094 0.082 0.000 1.048 226 V CA -0.615 61.649 62.300 -0.060 0.000 0.967 226 V CB 1.412 33.215 31.823 -0.035 0.000 0.988 226 V HN 0.330 nan 8.190 nan 0.000 0.473 227 R N 0.000 120.537 120.500 0.062 0.000 2.786 227 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 227 R CA 0.000 56.138 56.100 0.063 0.000 0.921 227 R CB 0.000 30.324 30.300 0.040 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535