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 2nv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVLGLQ GAVREHIHAI EACGAAGLVV KRPEQLNEVD GLILPGGEST DATA SEQUENCE TMRRLIDTYQ FMEPLREFAA QGKPMFGTCA GLIILAKEIA XXXXPHLGLL DATA SEQUENCE NVVVERNSFG RQVDSFEADL TIKGLDEPFT GVFIRAPHIL EAGENVEVLS DATA SEQUENCE EHNGRIVAAK QGQFLGCSFH PELTEDHRVT QLFVEMVEEY KQKAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 L N 1.341 122.564 121.223 0.001 0.000 2.395 2 L HA 0.627 4.953 4.340 -0.023 0.000 0.269 2 L C -0.349 176.534 176.870 0.022 0.000 1.133 2 L CA -0.502 54.345 54.840 0.011 0.000 0.812 2 L CB 1.556 43.613 42.059 -0.004 0.000 1.125 2 L HN 0.780 nan 8.230 nan 0.000 0.452 3 T N 3.741 118.319 114.554 0.040 0.000 2.792 3 T HA 0.582 4.918 4.350 -0.023 0.000 0.280 3 T C -0.188 174.555 174.700 0.073 0.000 0.990 3 T CA -0.297 61.834 62.100 0.052 0.000 0.960 3 T CB 1.090 69.992 68.868 0.056 0.000 0.939 3 T HN 0.265 nan 8.240 nan 0.000 0.439 4 I N 2.462 123.078 120.570 0.077 0.000 2.378 4 I HA 0.495 4.651 4.170 -0.023 0.000 0.291 4 I C 1.017 177.196 176.117 0.103 0.000 0.992 4 I CA -0.873 60.498 61.300 0.119 0.000 1.154 4 I CB 1.633 39.722 38.000 0.149 0.000 1.315 4 I HN 0.675 nan 8.210 nan 0.000 0.448 5 G N 5.107 113.967 108.800 0.101 0.000 2.476 5 G HA2 0.523 4.469 3.960 -0.023 0.000 0.269 5 G HA3 0.523 4.469 3.960 -0.023 0.000 0.269 5 G C -0.674 174.216 174.900 -0.016 0.000 1.195 5 G CA -0.245 44.875 45.100 0.032 0.000 0.843 5 G HN 0.364 nan 8.290 nan 0.000 0.545 6 V N 2.526 122.402 119.914 -0.063 0.000 2.483 6 V HA 0.217 4.323 4.120 -0.023 0.000 0.297 6 V C -0.085 175.902 176.094 -0.177 0.000 1.027 6 V CA -0.865 61.350 62.300 -0.142 0.000 0.855 6 V CB 1.438 33.192 31.823 -0.116 0.000 0.995 6 V HN 0.696 nan 8.190 nan 0.000 0.424 7 L N 4.427 125.497 121.223 -0.255 0.000 2.513 7 L HA 0.435 4.761 4.340 -0.023 0.000 0.272 7 L C 1.159 177.869 176.870 -0.266 0.000 1.187 7 L CA 1.109 55.761 54.840 -0.314 0.000 0.895 7 L CB 0.919 42.732 42.059 -0.410 0.000 1.147 7 L HN 0.766 nan 8.230 nan 0.000 0.483 8 G N 4.962 113.614 108.800 -0.246 0.000 3.774 8 G HA2 0.154 4.100 3.960 -0.023 0.000 0.287 8 G HA3 0.154 4.100 3.960 -0.023 0.000 0.287 8 G C 0.995 175.781 174.900 -0.191 0.000 1.030 8 G CA -0.182 44.813 45.100 -0.175 0.000 0.824 8 G HN 0.654 nan 8.290 nan 0.000 0.518 9 L N -0.891 120.181 121.223 -0.252 0.000 2.156 9 L HA 0.159 4.485 4.340 -0.023 0.000 0.208 9 L C 1.201 177.982 176.870 -0.149 0.000 1.095 9 L CA 0.945 55.646 54.840 -0.232 0.000 0.770 9 L CB 0.155 42.063 42.059 -0.251 0.000 0.914 9 L HN 0.232 nan 8.230 nan 0.000 0.439 10 Q N -0.451 119.268 119.800 -0.135 0.000 2.320 10 Q HA 0.454 4.780 4.340 -0.023 0.000 0.272 10 Q C -0.596 175.356 176.000 -0.079 0.000 1.023 10 Q CA 0.413 56.162 55.803 -0.090 0.000 0.855 10 Q CB 2.416 31.104 28.738 -0.084 0.000 1.367 10 Q HN 0.223 nan 8.270 nan 0.000 0.406 11 G N 1.554 110.325 108.800 -0.049 0.000 2.685 11 G HA2 0.067 4.013 3.960 -0.023 0.000 0.387 11 G HA3 0.067 4.013 3.960 -0.023 0.000 0.387 11 G C -0.833 174.057 174.900 -0.016 0.000 1.324 11 G CA -0.347 44.737 45.100 -0.026 0.000 0.878 11 G HN 0.989 nan 8.290 nan 0.000 0.527 12 A N -0.872 121.955 122.820 0.011 0.000 2.401 12 A HA 0.749 5.055 4.320 -0.023 0.000 0.259 12 A C 1.524 179.146 177.584 0.063 0.000 1.103 12 A CA 0.885 52.935 52.037 0.021 0.000 0.789 12 A CB 1.014 20.023 19.000 0.014 0.000 1.035 12 A HN 2.356 nan 8.150 nan 0.000 0.491 13 V N 0.804 120.748 119.914 0.050 0.000 3.562 13 V HA 0.054 4.160 4.120 -0.023 0.000 0.270 13 V C 1.767 177.914 176.094 0.088 0.000 1.418 13 V CA 0.816 63.166 62.300 0.083 0.000 1.033 13 V CB -0.720 31.111 31.823 0.014 0.000 0.820 13 V HN 1.001 nan 8.190 nan 0.000 0.441 14 R N 1.479 122.007 120.500 0.047 0.000 2.091 14 R HA -0.136 4.190 4.340 -0.023 0.000 0.238 14 R C 1.768 178.107 176.300 0.065 0.000 1.136 14 R CA 2.253 58.378 56.100 0.042 0.000 0.959 14 R CB -0.655 29.651 30.300 0.010 0.000 0.856 14 R HN 0.488 nan 8.270 nan 0.000 0.437 15 E N 0.285 120.503 120.200 0.030 0.000 2.107 15 E HA -0.099 4.237 4.350 -0.023 0.000 0.191 15 E C 2.009 178.632 176.600 0.038 0.000 0.982 15 E CA 1.083 57.497 56.400 0.023 0.000 0.809 15 E CB -0.221 29.439 29.700 -0.066 0.000 0.756 15 E HN 0.462 nan 8.360 nan 0.000 0.459 16 H N -0.072 119.034 119.070 0.060 0.000 2.353 16 H HA -0.063 4.481 4.556 -0.020 0.000 0.300 16 H C 1.960 177.312 175.328 0.040 0.000 1.090 16 H CA 1.084 57.154 56.048 0.037 0.000 1.327 16 H CB -0.005 29.743 29.762 -0.023 0.000 1.383 16 H HN 0.130 nan 8.280 nan 0.000 0.508 17 I N 0.487 121.158 120.570 0.169 0.000 2.179 17 I HA -0.265 3.891 4.170 -0.023 0.000 0.242 17 I C 2.540 178.704 176.117 0.078 0.000 1.088 17 I CA 1.383 62.745 61.300 0.102 0.000 1.357 17 I CB -1.257 36.792 38.000 0.080 0.000 1.051 17 I HN 0.295 nan 8.210 nan 0.000 0.409 18 H N 1.558 120.634 119.070 0.010 0.000 2.319 18 H HA -0.140 4.408 4.556 -0.014 0.000 0.299 18 H C 2.163 177.428 175.328 -0.105 0.000 1.092 18 H CA 2.283 58.317 56.048 -0.023 0.000 1.302 18 H CB 0.030 29.793 29.762 0.002 0.000 1.373 18 H HN 0.267 nan 8.280 nan 0.000 0.497 19 A N 0.600 123.325 122.820 -0.158 0.000 1.902 19 A HA -0.090 4.215 4.320 -0.023 0.000 0.217 19 A C 2.620 180.045 177.584 -0.266 0.000 1.181 19 A CA 1.582 53.406 52.037 -0.356 0.000 0.623 19 A CB -0.852 18.171 19.000 0.038 0.000 0.818 19 A HN 0.521 nan 8.150 nan 0.000 0.443 20 I N -0.286 120.245 120.570 -0.064 0.000 2.127 20 I HA -0.315 3.841 4.170 -0.023 0.000 0.241 20 I C 2.529 178.595 176.117 -0.085 0.000 1.075 20 I CA 1.915 63.206 61.300 -0.015 0.000 1.334 20 I CB -0.486 37.547 38.000 0.054 0.000 1.040 20 I HN 0.430 nan 8.210 nan 0.000 0.405 21 E N 0.733 120.862 120.200 -0.118 0.000 2.110 21 E HA -0.222 4.113 4.350 -0.023 0.000 0.193 21 E C 2.300 178.788 176.600 -0.188 0.000 0.988 21 E CA 1.244 57.572 56.400 -0.120 0.000 0.804 21 E CB -0.230 29.419 29.700 -0.084 0.000 0.745 21 E HN 0.542 nan 8.360 nan 0.000 0.458 22 A N 0.419 123.017 122.820 -0.370 0.000 2.019 22 A HA -0.165 4.141 4.320 -0.023 0.000 0.219 22 A C 2.071 179.536 177.584 -0.199 0.000 1.164 22 A CA 0.930 52.733 52.037 -0.390 0.000 0.644 22 A CB -0.404 18.078 19.000 -0.863 0.000 0.805 22 A HN 0.356 nan 8.150 nan 0.000 0.449 23 C N -1.132 118.071 119.300 -0.160 0.000 2.673 23 C HA 0.480 4.926 4.460 -0.023 0.000 0.274 23 C C 1.886 176.854 174.990 -0.036 0.000 1.276 23 C CA 0.055 59.039 59.018 -0.055 0.000 1.701 23 C CB -1.160 26.568 27.740 -0.019 0.000 1.836 23 C HN 1.051 nan 8.230 nan 0.000 0.596 24 G N 0.622 109.393 108.800 -0.048 0.000 2.143 24 G HA2 -0.000 3.946 3.960 -0.023 0.000 0.249 24 G HA3 -0.000 3.946 3.960 -0.023 0.000 0.249 24 G C 0.038 174.926 174.900 -0.020 0.000 0.981 24 G CA 0.285 45.368 45.100 -0.028 0.000 0.665 24 G HN 0.898 nan 8.290 nan 0.000 0.528 25 A N -0.533 122.274 122.820 -0.021 0.000 2.299 25 A HA 1.015 5.321 4.320 -0.023 0.000 0.332 25 A C 0.540 178.122 177.584 -0.002 0.000 1.131 25 A CA 0.459 52.492 52.037 -0.007 0.000 0.844 25 A CB 1.275 20.276 19.000 0.002 0.000 1.251 25 A HN 2.011 nan 8.150 nan 0.000 0.486 26 A N -0.039 122.787 122.820 0.010 0.000 2.331 26 A HA 0.628 4.934 4.320 -0.023 0.000 0.283 26 A C 0.504 178.105 177.584 0.027 0.000 1.142 26 A CA 0.170 52.217 52.037 0.016 0.000 0.812 26 A CB 0.173 19.185 19.000 0.020 0.000 1.074 26 A HN 1.651 nan 8.150 nan 0.000 0.497 27 G N 0.366 109.183 108.800 0.028 0.000 2.356 27 G HA2 0.548 4.494 3.960 -0.023 0.000 0.322 27 G HA3 0.548 4.494 3.960 -0.023 0.000 0.322 27 G C -1.190 173.731 174.900 0.034 0.000 1.125 27 G CA -0.302 44.820 45.100 0.037 0.000 0.885 27 G HN 0.840 nan 8.290 nan 0.000 0.467 28 L N 2.906 124.150 121.223 0.035 0.000 2.381 28 L HA 0.542 4.868 4.340 -0.023 0.000 0.274 28 L C -0.385 176.492 176.870 0.010 0.000 0.988 28 L CA -0.704 54.152 54.840 0.026 0.000 0.824 28 L CB 2.297 44.376 42.059 0.034 0.000 1.263 28 L HN 0.298 nan 8.230 nan 0.000 0.410 29 V N 6.150 126.066 119.914 0.002 0.000 2.415 29 V HA 0.170 4.276 4.120 -0.023 0.000 0.267 29 V C 0.107 176.189 176.094 -0.020 0.000 1.042 29 V CA -0.401 61.888 62.300 -0.020 0.000 1.000 29 V CB 0.977 32.788 31.823 -0.020 0.000 1.015 29 V HN 0.515 nan 8.190 nan 0.000 0.478 30 V N 7.389 127.280 119.914 -0.038 0.000 2.387 30 V HA 0.198 4.304 4.120 -0.023 0.000 0.260 30 V C 1.029 177.120 176.094 -0.006 0.000 1.054 30 V CA -0.060 62.237 62.300 -0.005 0.000 0.967 30 V CB 0.560 32.374 31.823 -0.016 0.000 1.036 30 V HN 0.905 nan 8.190 nan 0.000 0.481 31 K N 4.121 124.554 120.400 0.056 0.000 2.367 31 K HA 0.338 4.644 4.320 -0.023 0.000 0.195 31 K C 0.486 177.209 176.600 0.205 0.000 1.060 31 K CA 0.004 56.314 56.287 0.038 0.000 1.022 31 K CB 0.812 33.290 32.500 -0.036 0.000 0.894 31 K HN 0.460 nan 8.250 nan 0.000 0.540 32 R N 0.506 121.151 120.500 0.242 0.000 2.686 32 R HA 0.195 4.521 4.340 -0.023 0.000 0.283 32 R C -2.368 173.885 176.300 -0.078 0.000 0.978 32 R CA -2.043 54.110 56.100 0.089 0.000 0.897 32 R CB 1.564 31.873 30.300 0.015 0.000 1.192 32 R HN -0.248 nan 8.270 nan 0.000 0.457 33 P HA -0.217 nan 4.420 nan 0.000 0.216 33 P C 0.908 178.109 177.300 -0.166 0.000 1.150 33 P CA 1.195 63.917 63.100 -0.631 0.000 0.843 33 P CB 0.387 31.654 31.700 -0.723 0.000 0.787 34 E N 0.391 120.526 120.200 -0.108 0.000 2.209 34 E HA -0.222 4.114 4.350 -0.023 0.000 0.196 34 E C 1.916 178.531 176.600 0.024 0.000 0.993 34 E CA 1.401 57.786 56.400 -0.025 0.000 0.819 34 E CB -0.892 28.797 29.700 -0.019 0.000 0.745 34 E HN 0.307 nan 8.360 nan 0.000 0.477 35 Q N -0.411 119.410 119.800 0.035 0.000 2.364 35 Q HA -0.048 4.278 4.340 -0.023 0.000 0.207 35 Q C 2.072 178.129 176.000 0.094 0.000 0.970 35 Q CA 0.735 56.576 55.803 0.064 0.000 0.888 35 Q CB -0.052 28.726 28.738 0.066 0.000 0.951 35 Q HN 0.373 nan 8.270 nan 0.000 0.469 36 L N 0.309 121.596 121.223 0.107 0.000 2.131 36 L HA -0.219 4.107 4.340 -0.023 0.000 0.210 36 L C 1.437 178.480 176.870 0.288 0.000 1.092 36 L CA 1.190 56.129 54.840 0.166 0.000 0.759 36 L CB -0.437 41.706 42.059 0.139 0.000 0.903 36 L HN 0.295 nan 8.230 nan 0.000 0.435 37 N N -0.182 118.627 118.700 0.182 0.000 2.443 37 N HA -0.156 4.570 4.740 -0.023 0.000 0.184 37 N C 1.148 176.733 175.510 0.125 0.000 1.037 37 N CA 0.628 53.765 53.050 0.145 0.000 0.896 37 N CB 0.047 38.588 38.487 0.090 0.000 0.959 37 N HN 0.441 nan 8.380 nan 0.000 0.442 38 E N 0.292 120.566 120.200 0.122 0.000 2.479 38 E HA 0.034 4.370 4.350 -0.023 0.000 0.193 38 E C -0.118 176.551 176.600 0.114 0.000 1.049 38 E CA -0.050 56.408 56.400 0.097 0.000 0.870 38 E CB 0.549 30.292 29.700 0.072 0.000 0.944 38 E HN 0.195 nan 8.360 nan 0.000 0.492 39 V N -2.590 117.428 119.914 0.174 0.000 3.001 39 V HA 0.326 4.432 4.120 -0.023 0.000 0.314 39 V C -0.039 176.178 176.094 0.205 0.000 1.099 39 V CA -0.875 61.536 62.300 0.184 0.000 0.989 39 V CB 2.228 34.166 31.823 0.192 0.000 1.040 39 V HN -0.198 nan 8.190 nan 0.000 0.434 40 D N 1.663 122.153 120.400 0.151 0.000 2.355 40 D HA 0.334 4.960 4.640 -0.023 0.000 0.206 40 D C 0.712 176.992 176.300 -0.034 0.000 1.010 40 D CA 1.526 55.582 54.000 0.094 0.000 0.875 40 D CB 1.267 42.150 40.800 0.139 0.000 0.966 40 D HN 0.982 nan 8.370 nan 0.000 0.512 41 G N 0.243 109.140 108.800 0.161 0.000 2.660 41 G HA2 0.519 4.465 3.960 -0.023 0.000 0.290 41 G HA3 0.519 4.465 3.960 -0.023 0.000 0.290 41 G C -2.182 172.982 174.900 0.440 0.000 1.432 41 G CA -0.549 44.719 45.100 0.280 0.000 0.807 41 G HN 0.037 nan 8.290 nan 0.000 0.485 42 L N 0.232 121.748 121.223 0.489 0.000 2.436 42 L HA 0.705 5.031 4.340 -0.023 0.000 0.268 42 L C -0.913 176.005 176.870 0.081 0.000 0.974 42 L CA -0.696 54.234 54.840 0.151 0.000 0.826 42 L CB 1.788 43.707 42.059 -0.234 0.000 1.291 42 L HN 0.498 nan 8.230 nan 0.000 0.406 43 I N 5.525 126.053 120.570 -0.071 0.000 2.365 43 I HA 0.288 4.444 4.170 -0.023 0.000 0.291 43 I C -0.839 175.051 176.117 -0.378 0.000 1.004 43 I CA -0.510 60.598 61.300 -0.321 0.000 1.311 43 I CB 1.251 38.997 38.000 -0.423 0.000 1.401 43 I HN 0.444 nan 8.210 nan 0.000 0.491 44 L N 9.556 130.530 121.223 -0.414 0.000 2.283 44 L HA 0.415 4.741 4.340 -0.023 0.000 0.281 44 L C -2.050 174.558 176.870 -0.437 0.000 1.033 44 L CA -1.030 53.585 54.840 -0.374 0.000 0.848 44 L CB 0.616 42.505 42.059 -0.284 0.000 1.226 44 L HN 0.388 nan 8.230 nan 0.000 0.429 45 P HA 0.515 nan 4.420 nan 0.000 0.307 45 P C 0.083 177.241 177.300 -0.236 0.000 1.371 45 P CA -0.116 62.758 63.100 -0.378 0.000 0.850 45 P CB 0.714 32.182 31.700 -0.385 0.000 2.144 46 G N -2.105 106.614 108.800 -0.135 0.000 2.730 46 G HA2 0.114 4.060 3.960 -0.023 0.000 0.686 46 G HA3 0.114 4.060 3.960 -0.023 0.000 0.686 46 G C 0.472 175.342 174.900 -0.051 0.000 1.343 46 G CA -0.252 44.791 45.100 -0.094 0.000 0.826 46 G HN 0.651 nan 8.290 nan 0.000 0.582 47 G N -1.031 107.755 108.800 -0.023 0.000 2.728 47 G HA2 0.470 4.416 3.960 -0.023 0.000 0.203 47 G HA3 0.470 4.416 3.960 -0.023 0.000 0.203 47 G C 0.402 175.297 174.900 -0.008 0.000 1.073 47 G CA 1.241 46.347 45.100 0.011 0.000 0.778 47 G HN 0.851 nan 8.290 nan 0.000 0.553 48 E N 0.969 121.152 120.200 -0.029 0.000 2.437 48 E HA 0.353 4.689 4.350 -0.023 0.000 0.238 48 E C 1.329 177.901 176.600 -0.047 0.000 0.969 48 E CA -0.176 56.210 56.400 -0.024 0.000 0.759 48 E CB 0.927 30.619 29.700 -0.013 0.000 1.283 48 E HN 0.079 nan 8.360 nan 0.000 0.416 49 S N 1.759 117.426 115.700 -0.055 0.000 2.383 49 S HA -0.195 4.261 4.470 -0.023 0.000 0.229 49 S C 1.558 176.110 174.600 -0.080 0.000 1.030 49 S CA 1.841 59.981 58.200 -0.100 0.000 1.002 49 S CB -0.378 62.766 63.200 -0.094 0.000 0.829 49 S HN 0.439 nan 8.310 nan 0.000 0.467 50 T N 2.065 116.608 114.554 -0.017 0.000 2.674 50 T HA -0.085 4.251 4.350 -0.023 0.000 0.265 50 T C 2.046 176.746 174.700 0.001 0.000 1.039 50 T CA 1.941 64.049 62.100 0.015 0.000 1.150 50 T CB -1.225 67.658 68.868 0.025 0.000 0.864 50 T HN 0.563 nan 8.240 nan 0.000 0.427 51 T N 2.137 116.686 114.554 -0.008 0.000 2.665 51 T HA -0.115 4.221 4.350 -0.023 0.000 0.268 51 T C 1.973 176.661 174.700 -0.021 0.000 1.035 51 T CA 1.480 63.576 62.100 -0.007 0.000 1.151 51 T CB -0.404 68.459 68.868 -0.010 0.000 0.862 51 T HN 0.280 nan 8.240 nan 0.000 0.438 52 M N 0.483 120.048 119.600 -0.058 0.000 2.117 52 M HA -0.111 4.355 4.480 -0.023 0.000 0.262 52 M C 2.366 178.614 176.300 -0.087 0.000 1.065 52 M CA 1.573 56.816 55.300 -0.094 0.000 1.114 52 M CB -0.002 32.509 32.600 -0.148 0.000 1.361 52 M HN -0.015 nan 8.290 nan 0.000 0.408 53 R N 0.747 121.191 120.500 -0.093 0.000 2.081 53 R HA -0.106 4.220 4.340 -0.023 0.000 0.235 53 R C 2.300 178.616 176.300 0.026 0.000 1.131 53 R CA 2.627 58.697 56.100 -0.051 0.000 0.960 53 R CB -1.160 29.145 30.300 0.008 0.000 0.856 53 R HN 0.398 nan 8.270 nan 0.000 0.436 54 R N 0.933 121.452 120.500 0.031 0.000 2.091 54 R HA -0.034 4.292 4.340 -0.023 0.000 0.238 54 R C 2.587 178.925 176.300 0.065 0.000 1.136 54 R CA 1.904 58.030 56.100 0.043 0.000 0.959 54 R CB -1.611 28.710 30.300 0.034 0.000 0.856 54 R HN 0.398 nan 8.270 nan 0.000 0.437 55 L N -0.231 121.042 121.223 0.084 0.000 2.056 55 L HA -0.057 4.268 4.340 -0.023 0.000 0.207 55 L C 2.775 179.794 176.870 0.249 0.000 1.078 55 L CA 1.374 56.330 54.840 0.193 0.000 0.749 55 L CB -0.458 41.687 42.059 0.143 0.000 0.901 55 L HN 0.292 nan 8.230 nan 0.000 0.433 56 I N 0.052 120.696 120.570 0.124 0.000 2.248 56 I HA -0.361 3.794 4.170 -0.023 0.000 0.248 56 I C 2.116 178.354 176.117 0.201 0.000 1.107 56 I CA 1.354 62.750 61.300 0.160 0.000 1.373 56 I CB -0.307 37.719 38.000 0.043 0.000 1.055 56 I HN 0.350 nan 8.210 nan 0.000 0.418 57 D N 0.047 120.518 120.400 0.118 0.000 2.091 57 D HA -0.124 4.502 4.640 -0.023 0.000 0.199 57 D C 2.185 178.503 176.300 0.029 0.000 0.980 57 D CA 1.706 55.750 54.000 0.073 0.000 0.831 57 D CB -0.593 40.233 40.800 0.043 0.000 0.987 57 D HN 0.253 nan 8.370 nan 0.000 0.460 58 T N 0.383 114.930 114.554 -0.012 0.000 2.653 58 T HA -0.214 4.122 4.350 -0.023 0.000 0.268 58 T C 1.551 176.031 174.700 -0.366 0.000 1.035 58 T CA 1.215 63.187 62.100 -0.213 0.000 1.154 58 T CB -0.517 68.181 68.868 -0.282 0.000 0.862 58 T HN 0.235 nan 8.240 nan 0.000 0.441 59 Y N 1.280 121.646 120.300 0.111 0.000 2.462 59 Y HA 0.211 4.748 4.550 -0.022 0.000 0.293 59 Y C 0.807 176.724 175.900 0.028 0.000 1.195 59 Y CA -0.430 57.743 58.100 0.122 0.000 1.276 59 Y CB -0.327 38.295 38.460 0.271 0.000 1.082 59 Y HN 0.058 nan 8.280 nan 0.000 0.514 60 Q N -0.957 118.900 119.800 0.095 0.000 2.452 60 Q HA -0.260 4.066 4.340 -0.023 0.000 0.318 60 Q C 0.147 176.135 176.000 -0.019 0.000 1.386 60 Q CA 0.697 56.512 55.803 0.020 0.000 0.872 60 Q CB -2.184 26.527 28.738 -0.046 0.000 1.151 60 Q HN 0.615 nan 8.270 nan 0.000 0.417 61 F N -1.193 118.785 119.950 0.046 0.000 2.754 61 F HA 0.095 4.609 4.527 -0.022 0.000 0.297 61 F C 2.072 177.880 175.800 0.015 0.000 1.122 61 F CA 0.214 58.229 58.000 0.025 0.000 1.400 61 F CB 0.193 39.198 39.000 0.009 0.000 1.117 61 F HN 0.203 nan 8.300 nan 0.000 0.587 62 M N -0.343 119.366 119.600 0.182 0.000 2.077 62 M HA -0.170 4.296 4.480 -0.023 0.000 0.261 62 M C 2.286 178.648 176.300 0.103 0.000 1.070 62 M CA 1.588 56.965 55.300 0.128 0.000 1.125 62 M CB -0.918 31.740 32.600 0.097 0.000 1.339 62 M HN 0.049 nan 8.290 nan 0.000 0.409 63 E N -0.347 119.898 120.200 0.075 0.000 2.107 63 E HA -0.098 4.238 4.350 -0.023 0.000 0.191 63 E C -0.631 176.015 176.600 0.077 0.000 0.982 63 E CA 1.050 57.489 56.400 0.064 0.000 0.809 63 E CB -1.194 28.530 29.700 0.041 0.000 0.756 63 E HN 0.271 nan 8.360 nan 0.000 0.459 64 P HA -0.136 nan 4.420 nan 0.000 0.216 64 P C 1.613 179.008 177.300 0.159 0.000 1.150 64 P CA 1.062 64.211 63.100 0.082 0.000 0.837 64 P CB -0.097 31.601 31.700 -0.003 0.000 0.786 65 L N -1.274 120.047 121.223 0.164 0.000 2.093 65 L HA -0.135 4.191 4.340 -0.023 0.000 0.208 65 L C 2.671 179.665 176.870 0.205 0.000 1.085 65 L CA 1.456 56.393 54.840 0.162 0.000 0.755 65 L CB -0.536 41.590 42.059 0.113 0.000 0.904 65 L HN -0.101 nan 8.230 nan 0.000 0.435 66 R N -0.154 120.439 120.500 0.155 0.000 2.081 66 R HA -0.209 4.117 4.340 -0.023 0.000 0.235 66 R C 2.242 178.637 176.300 0.158 0.000 1.131 66 R CA 1.640 57.827 56.100 0.144 0.000 0.960 66 R CB -0.312 30.047 30.300 0.098 0.000 0.856 66 R HN 0.436 nan 8.270 nan 0.000 0.436 67 E N 0.442 120.732 120.200 0.149 0.000 2.072 67 E HA -0.224 4.112 4.350 -0.023 0.000 0.191 67 E C 1.773 178.470 176.600 0.161 0.000 0.985 67 E CA 1.002 57.481 56.400 0.131 0.000 0.801 67 E CB -0.173 29.592 29.700 0.108 0.000 0.750 67 E HN 0.263 nan 8.360 nan 0.000 0.452 68 F N 1.562 121.546 119.950 0.057 0.000 2.091 68 F HA -0.211 4.303 4.527 -0.023 0.000 0.299 68 F C 2.301 178.123 175.800 0.036 0.000 1.103 68 F CA 2.014 60.040 58.000 0.043 0.000 1.228 68 F CB -0.448 38.589 39.000 0.062 0.000 0.984 68 F HN 0.142 nan 8.300 nan 0.000 0.477 69 A N 0.195 123.193 122.820 0.297 0.000 1.902 69 A HA -0.084 4.222 4.320 -0.023 0.000 0.217 69 A C 2.365 180.005 177.584 0.093 0.000 1.181 69 A CA 1.740 53.921 52.037 0.240 0.000 0.623 69 A CB -1.579 17.657 19.000 0.393 0.000 0.818 69 A HN 0.490 nan 8.150 nan 0.000 0.443 70 A N -0.696 122.182 122.820 0.096 0.000 2.019 70 A HA -0.196 4.110 4.320 -0.023 0.000 0.219 70 A C 1.978 179.566 177.584 0.005 0.000 1.164 70 A CA 1.576 53.648 52.037 0.059 0.000 0.644 70 A CB -0.527 18.512 19.000 0.065 0.000 0.805 70 A HN 0.671 nan 8.150 nan 0.000 0.449 71 Q N -1.594 118.179 119.800 -0.046 0.000 2.488 71 Q HA 0.193 4.519 4.340 -0.023 0.000 0.211 71 Q C 1.258 177.201 176.000 -0.096 0.000 0.967 71 Q CA 0.491 56.247 55.803 -0.078 0.000 0.926 71 Q CB -0.107 28.548 28.738 -0.139 0.000 0.992 71 Q HN 0.897 nan 8.270 nan 0.000 0.506 72 G N 1.071 109.779 108.800 -0.153 0.000 2.176 72 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.253 72 G HA3 -0.287 3.659 3.960 -0.023 0.000 0.253 72 G C -0.118 174.486 174.900 -0.494 0.000 0.979 72 G CA -0.190 44.803 45.100 -0.179 0.000 0.641 72 G HN 0.213 nan 8.290 nan 0.000 0.530 73 K N 1.383 121.315 120.400 -0.779 0.000 2.379 73 K HA 0.338 4.644 4.320 -0.023 0.000 0.284 73 K C -2.328 173.934 176.600 -0.563 0.000 1.044 73 K CA -1.485 54.100 56.287 -1.169 0.000 0.974 73 K CB 0.789 32.340 32.500 -1.581 0.000 0.962 73 K HN 0.093 nan 8.250 nan 0.000 0.474 74 P HA 0.013 nan 4.420 nan 0.000 0.269 74 P C -0.753 176.782 177.300 0.391 0.000 1.209 74 P CA 0.479 63.544 63.100 -0.057 0.000 0.776 74 P CB 0.579 32.175 31.700 -0.173 0.000 0.876 75 M N 2.540 122.409 119.600 0.447 0.000 2.326 75 M HA 0.435 4.901 4.480 -0.023 0.000 0.292 75 M C -1.191 175.242 176.300 0.222 0.000 1.081 75 M CA -0.533 55.020 55.300 0.422 0.000 0.919 75 M CB 2.236 35.102 32.600 0.443 0.000 1.634 75 M HN 0.173 nan 8.290 nan 0.000 0.451 76 F N 1.904 121.612 119.950 -0.402 0.000 2.434 76 F HA 0.733 5.246 4.527 -0.023 0.000 0.355 76 F C -0.320 175.231 175.800 -0.415 0.000 1.115 76 F CA -1.454 56.152 58.000 -0.657 0.000 1.010 76 F CB 1.189 39.254 39.000 -1.558 0.000 1.234 76 F HN 0.571 nan 8.300 nan 0.000 0.439 77 G N 3.426 112.186 108.800 -0.067 0.000 2.329 77 G HA2 0.455 4.401 3.960 -0.023 0.000 0.309 77 G HA3 0.455 4.401 3.960 -0.023 0.000 0.309 77 G C -0.769 173.904 174.900 -0.378 0.000 1.110 77 G CA -0.395 44.559 45.100 -0.245 0.000 0.923 77 G HN 0.697 nan 8.290 nan 0.000 0.430 78 T N 1.302 115.511 114.554 -0.576 0.000 2.856 78 T HA 0.441 4.777 4.350 -0.023 0.000 0.283 78 T C 0.855 175.286 174.700 -0.449 0.000 1.008 78 T CA 0.442 62.180 62.100 -0.603 0.000 0.997 78 T CB 0.599 68.972 68.868 -0.826 0.000 0.992 78 T HN 1.558 nan 8.240 nan 0.000 0.454 79 C N 4.025 123.078 119.300 -0.412 0.000 0.181 79 C HA -0.349 4.097 4.460 -0.023 0.000 0.017 79 C C 2.637 177.506 174.990 -0.202 0.000 0.173 79 C CA 2.138 60.959 59.018 -0.328 0.000 0.500 79 C CB -1.675 25.722 27.740 -0.572 0.000 3.212 79 C HN 1.429 nan 8.230 nan 0.000 1.118 80 A N 0.975 123.690 122.820 -0.175 0.000 1.940 80 A HA 0.111 4.417 4.320 -0.023 0.000 0.219 80 A C 2.541 180.021 177.584 -0.173 0.000 1.176 80 A CA 3.227 55.181 52.037 -0.138 0.000 0.631 80 A CB -1.488 17.438 19.000 -0.123 0.000 0.814 80 A HN 2.257 nan 8.150 nan 0.000 0.446 81 G N -0.518 108.147 108.800 -0.225 0.000 2.471 81 G HA2 -0.056 3.889 3.960 -0.023 0.000 0.219 81 G HA3 -0.056 3.889 3.960 -0.023 0.000 0.219 81 G C 1.391 176.178 174.900 -0.188 0.000 1.125 81 G CA 1.007 45.965 45.100 -0.237 0.000 0.775 81 G HN 0.510 nan 8.290 nan 0.000 0.548 82 L N 0.732 121.855 121.223 -0.167 0.000 2.046 82 L HA 0.032 4.358 4.340 -0.023 0.000 0.208 82 L C 2.599 179.431 176.870 -0.063 0.000 1.077 82 L CA 1.413 56.192 54.840 -0.101 0.000 0.747 82 L CB -0.361 41.650 42.059 -0.079 0.000 0.896 82 L HN 0.253 nan 8.230 nan 0.000 0.432 83 I N -0.711 119.823 120.570 -0.060 0.000 2.163 83 I HA -0.313 3.842 4.170 -0.023 0.000 0.243 83 I C 2.297 178.410 176.117 -0.006 0.000 1.085 83 I CA 1.026 62.323 61.300 -0.005 0.000 1.347 83 I CB -0.402 37.596 38.000 -0.004 0.000 1.044 83 I HN 0.245 nan 8.210 nan 0.000 0.408 84 I N 0.123 120.604 120.570 -0.148 0.000 2.286 84 I HA -0.254 3.902 4.170 -0.023 0.000 0.248 84 I C 2.466 178.550 176.117 -0.055 0.000 1.115 84 I CA 1.568 62.752 61.300 -0.193 0.000 1.392 84 I CB -1.022 36.820 38.000 -0.262 0.000 1.065 84 I HN 0.269 nan 8.210 nan 0.000 0.418 85 L N -0.055 121.123 121.223 -0.076 0.000 2.240 85 L HA 0.141 4.467 4.340 -0.023 0.000 0.211 85 L C 1.419 178.225 176.870 -0.106 0.000 1.106 85 L CA 0.910 55.695 54.840 -0.091 0.000 0.793 85 L CB -0.489 41.518 42.059 -0.086 0.000 0.927 85 L HN 0.180 nan 8.230 nan 0.000 0.446 86 A N -1.378 121.410 122.820 -0.052 0.000 3.521 86 A HA 0.578 4.884 4.320 -0.023 0.000 0.181 86 A C -0.232 177.344 177.584 -0.014 0.000 1.386 86 A CA -0.512 51.495 52.037 -0.049 0.000 0.873 86 A CB 0.550 19.534 19.000 -0.026 0.000 1.634 86 A HN 0.115 nan 8.150 nan 0.000 0.551 87 K N -0.218 120.177 120.400 -0.008 0.000 2.238 87 K HA 0.599 4.905 4.320 -0.023 0.000 0.239 87 K C -0.970 175.633 176.600 0.005 0.000 0.987 87 K CA -0.382 55.900 56.287 -0.008 0.000 0.857 87 K CB 1.853 34.344 32.500 -0.015 0.000 1.154 87 K HN 0.662 nan 8.250 nan 0.000 0.439 88 E N 0.912 121.104 120.200 -0.013 0.000 2.339 88 E HA 0.312 4.648 4.350 -0.023 0.000 0.262 88 E C -0.528 176.065 176.600 -0.012 0.000 0.934 88 E CA -0.980 55.416 56.400 -0.007 0.000 0.802 88 E CB 1.613 31.300 29.700 -0.021 0.000 1.275 88 E HN 0.510 nan 8.360 nan 0.000 0.427 89 I N -0.034 120.533 120.570 -0.004 0.000 2.710 89 I HA 0.474 4.630 4.170 -0.023 0.000 0.286 89 I C 0.079 176.187 176.117 -0.015 0.000 1.181 89 I CA -0.055 61.242 61.300 -0.004 0.000 1.430 89 I CB 0.116 38.117 38.000 0.003 0.000 1.367 89 I HN 0.655 nan 8.210 nan 0.000 0.577 96 H N -1.074 117.985 119.070 -0.017 0.000 1.452 96 H HA -0.112 4.430 4.556 -0.023 0.000 0.090 96 H C 1.304 176.614 175.328 -0.029 0.000 2.193 96 H CA 0.976 57.010 56.048 -0.024 0.000 1.901 96 H CB -1.717 28.024 29.762 -0.034 0.000 2.257 96 H HN 0.246 nan 8.280 nan 0.000 0.961 97 L N 0.331 121.615 121.223 0.103 0.000 2.179 97 L HA 0.100 4.426 4.340 -0.023 0.000 0.208 97 L C 2.036 178.891 176.870 -0.026 0.000 1.096 97 L CA 1.145 55.999 54.840 0.022 0.000 0.779 97 L CB -0.322 41.733 42.059 -0.006 0.000 0.922 97 L HN 1.005 nan 8.230 nan 0.000 0.443 98 G N 0.143 108.919 108.800 -0.040 0.000 2.258 98 G HA2 -0.296 3.650 3.960 -0.023 0.000 0.274 98 G HA3 -0.296 3.650 3.960 -0.023 0.000 0.274 98 G C 0.796 175.615 174.900 -0.135 0.000 1.021 98 G CA 0.591 45.649 45.100 -0.070 0.000 0.798 98 G HN 0.338 nan 8.290 nan 0.000 0.507 99 L N -1.562 119.508 121.223 -0.254 0.000 2.202 99 L HA 0.316 4.642 4.340 -0.023 0.000 0.205 99 L C 1.517 177.984 176.870 -0.672 0.000 1.083 99 L CA 0.195 54.727 54.840 -0.512 0.000 0.790 99 L CB -0.044 41.524 42.059 -0.819 0.000 0.942 99 L HN 0.343 nan 8.230 nan 0.000 0.452 100 L N 0.649 121.569 121.223 -0.505 0.000 2.276 100 L HA 0.226 4.552 4.340 -0.023 0.000 0.286 100 L C 0.216 177.015 176.870 -0.118 0.000 1.061 100 L CA 0.015 54.687 54.840 -0.280 0.000 0.807 100 L CB 0.591 42.553 42.059 -0.163 0.000 1.177 100 L HN -0.069 nan 8.230 nan 0.000 0.429 101 N N 4.293 122.962 118.700 -0.052 0.000 3.303 101 N HA 0.217 4.943 4.740 -0.023 0.000 0.304 101 N C -1.179 174.332 175.510 0.002 0.000 1.302 101 N CA -0.018 53.021 53.050 -0.019 0.000 1.213 101 N CB -0.376 38.112 38.487 0.003 0.000 1.481 101 N HN 0.440 nan 8.380 nan 0.000 0.546 102 V N -1.413 118.500 119.914 -0.001 0.000 2.789 102 V HA 0.629 4.735 4.120 -0.023 0.000 0.311 102 V C -0.208 175.897 176.094 0.017 0.000 1.073 102 V CA -0.988 61.323 62.300 0.018 0.000 0.921 102 V CB 1.692 33.535 31.823 0.033 0.000 1.009 102 V HN -0.159 nan 8.190 nan 0.000 0.426 103 V N 4.679 124.609 119.914 0.027 0.000 2.432 103 V HA 0.556 4.662 4.120 -0.023 0.000 0.275 103 V C 0.093 176.217 176.094 0.049 0.000 1.043 103 V CA -0.223 62.095 62.300 0.029 0.000 0.925 103 V CB 1.333 33.172 31.823 0.026 0.000 0.985 103 V HN 0.801 nan 8.190 nan 0.000 0.466 104 V N 4.453 124.397 119.914 0.050 0.000 2.628 104 V HA 0.501 4.607 4.120 -0.023 0.000 0.306 104 V C -0.178 175.957 176.094 0.068 0.000 1.045 104 V CA -0.707 61.636 62.300 0.071 0.000 0.905 104 V CB 1.966 33.826 31.823 0.062 0.000 0.997 104 V HN 0.947 nan 8.190 nan 0.000 0.436 105 E N 2.785 123.039 120.200 0.089 0.000 2.183 105 E HA 0.694 5.030 4.350 -0.023 0.000 0.271 105 E C 0.125 176.747 176.600 0.038 0.000 0.919 105 E CA -0.681 55.756 56.400 0.062 0.000 0.781 105 E CB 1.513 31.260 29.700 0.079 0.000 1.140 105 E HN 0.823 nan 8.360 nan 0.000 0.402 106 R N 3.238 123.747 120.500 0.016 0.000 2.734 106 R HA 0.026 4.352 4.340 -0.023 0.000 0.266 106 R C 0.217 176.491 176.300 -0.044 0.000 1.044 106 R CA 0.296 56.396 56.100 0.001 0.000 1.128 106 R CB -0.516 29.789 30.300 0.008 0.000 1.010 106 R HN 0.792 nan 8.270 nan 0.000 0.461 107 N N 0.075 118.757 118.700 -0.031 0.000 2.353 107 N HA -0.078 4.648 4.740 -0.023 0.000 0.248 107 N C 0.699 176.178 175.510 -0.053 0.000 1.240 107 N CA 1.241 54.272 53.050 -0.032 0.000 0.862 107 N CB 0.778 39.303 38.487 0.064 0.000 1.086 107 N HN 0.683 nan 8.380 nan 0.000 0.453 108 S N 1.617 117.238 115.700 -0.131 0.000 2.666 108 S HA 0.281 4.737 4.470 -0.023 0.000 0.239 108 S C -0.191 174.260 174.600 -0.249 0.000 1.031 108 S CA -0.643 57.439 58.200 -0.196 0.000 1.015 108 S CB -0.290 62.756 63.200 -0.256 0.000 0.981 108 S HN 0.332 nan 8.310 nan 0.000 0.547 109 F N 2.872 122.824 119.950 0.004 0.000 2.389 109 F HA 0.653 5.167 4.527 -0.022 0.000 0.337 109 F C 1.512 177.331 175.800 0.030 0.000 1.112 109 F CA -0.108 57.910 58.000 0.030 0.000 1.192 109 F CB 0.434 39.471 39.000 0.062 0.000 1.185 109 F HN 0.239 nan 8.300 nan 0.000 0.552 110 G N 1.928 110.853 108.800 0.208 0.000 2.667 110 G HA2 0.115 4.061 3.960 -0.023 0.000 0.250 110 G HA3 0.115 4.061 3.960 -0.023 0.000 0.250 110 G C 0.869 175.848 174.900 0.132 0.000 1.212 110 G CA -0.577 44.601 45.100 0.130 0.000 0.874 110 G HN 0.530 nan 8.290 nan 0.000 0.561 111 R N -0.457 120.095 120.500 0.087 0.000 2.152 111 R HA -0.056 4.270 4.340 -0.023 0.000 0.232 111 R C 2.393 178.733 176.300 0.066 0.000 1.117 111 R CA 0.996 57.139 56.100 0.071 0.000 0.981 111 R CB -0.386 29.942 30.300 0.048 0.000 0.870 111 R HN 0.712 nan 8.270 nan 0.000 0.451 112 Q N 0.001 119.841 119.800 0.067 0.000 2.425 112 Q HA 0.044 4.370 4.340 -0.023 0.000 0.204 112 Q C 0.873 176.910 176.000 0.062 0.000 0.933 112 Q CA 0.671 56.507 55.803 0.055 0.000 0.939 112 Q CB 0.738 29.503 28.738 0.045 0.000 1.044 112 Q HN 0.234 nan 8.270 nan 0.000 0.513 113 V N -2.990 116.977 119.914 0.087 0.000 3.199 113 V HA 0.127 4.233 4.120 -0.023 0.000 0.331 113 V C 0.291 176.416 176.094 0.053 0.000 1.446 113 V CA -0.038 62.304 62.300 0.070 0.000 1.120 113 V CB 0.288 32.166 31.823 0.091 0.000 1.051 113 V HN 0.108 nan 8.190 nan 0.000 0.495 114 D N 0.187 120.646 120.400 0.099 0.000 2.328 114 D HA 0.176 4.801 4.640 -0.023 0.000 0.226 114 D C 0.497 176.863 176.300 0.109 0.000 1.066 114 D CA 0.314 54.389 54.000 0.127 0.000 0.861 114 D CB 0.307 41.207 40.800 0.166 0.000 0.912 114 D HN 0.478 nan 8.370 nan 0.000 0.521 115 S N -0.364 115.400 115.700 0.106 0.000 2.541 115 S HA 0.726 5.182 4.470 -0.023 0.000 0.280 115 S C -0.848 173.868 174.600 0.194 0.000 1.112 115 S CA -0.963 57.292 58.200 0.092 0.000 0.925 115 S CB 1.536 64.758 63.200 0.036 0.000 1.067 115 S HN 0.339 nan 8.310 nan 0.000 0.479 116 F N -0.789 119.201 119.950 0.066 0.000 2.741 116 F HA 0.716 5.229 4.527 -0.022 0.000 0.311 116 F C -1.280 174.600 175.800 0.133 0.000 1.149 116 F CA -1.027 56.998 58.000 0.042 0.000 0.930 116 F CB 0.881 39.860 39.000 -0.035 0.000 1.312 116 F HN 0.436 nan 8.300 nan 0.000 0.450 117 E N 0.945 121.281 120.200 0.227 0.000 2.244 117 E HA 0.812 5.148 4.350 -0.023 0.000 0.266 117 E C -1.333 175.415 176.600 0.247 0.000 0.914 117 E CA -1.569 54.919 56.400 0.147 0.000 0.794 117 E CB 2.370 32.093 29.700 0.039 0.000 1.210 117 E HN 0.942 nan 8.360 nan 0.000 0.414 118 A N 2.130 125.048 122.820 0.165 0.000 2.488 118 A HA 0.397 4.703 4.320 -0.023 0.000 0.298 118 A C -1.525 176.029 177.584 -0.049 0.000 1.044 118 A CA -0.901 51.147 52.037 0.018 0.000 0.693 118 A CB 1.298 20.105 19.000 -0.322 0.000 1.272 118 A HN 0.529 nan 8.150 nan 0.000 0.402 119 D N 1.566 121.942 120.400 -0.039 0.000 2.348 119 D HA 0.497 5.123 4.640 -0.023 0.000 0.253 119 D C -0.326 175.975 176.300 0.000 0.000 1.161 119 D CA 0.724 54.706 54.000 -0.030 0.000 0.876 119 D CB 0.708 41.503 40.800 -0.009 0.000 1.160 119 D HN 0.416 nan 8.370 nan 0.000 0.459 120 L N 1.762 122.995 121.223 0.016 0.000 2.334 120 L HA 0.424 4.750 4.340 -0.023 0.000 0.276 120 L C 0.371 177.298 176.870 0.093 0.000 1.014 120 L CA -0.824 54.050 54.840 0.057 0.000 0.815 120 L CB 1.933 43.990 42.059 -0.003 0.000 1.268 120 L HN 0.149 nan 8.230 nan 0.000 0.428 121 T N 3.834 118.446 114.554 0.097 0.000 2.743 121 T HA 0.560 4.896 4.350 -0.023 0.000 0.293 121 T C -0.088 174.664 174.700 0.087 0.000 0.945 121 T CA -0.088 62.064 62.100 0.087 0.000 1.030 121 T CB 0.329 69.243 68.868 0.076 0.000 0.912 121 T HN 0.254 nan 8.240 nan 0.000 0.483 122 I N 2.880 123.497 120.570 0.077 0.000 2.436 122 I HA 0.365 4.521 4.170 -0.023 0.000 0.289 122 I C 0.381 176.525 176.117 0.046 0.000 1.010 122 I CA -1.119 60.218 61.300 0.062 0.000 1.098 122 I CB 1.902 39.919 38.000 0.029 0.000 1.266 122 I HN 0.419 nan 8.210 nan 0.000 0.434 123 K N 4.575 125.001 120.400 0.044 0.000 2.466 123 K HA 0.157 4.463 4.320 -0.023 0.000 0.278 123 K C 1.012 177.623 176.600 0.019 0.000 1.048 123 K CA 1.353 57.659 56.287 0.032 0.000 1.088 123 K CB 0.136 32.656 32.500 0.032 0.000 0.884 123 K HN 0.981 nan 8.250 nan 0.000 0.478 124 G N 2.888 111.699 108.800 0.019 0.000 2.195 124 G HA2 -0.197 3.749 3.960 -0.023 0.000 0.224 124 G HA3 -0.197 3.749 3.960 -0.023 0.000 0.224 124 G C -0.701 174.210 174.900 0.019 0.000 0.990 124 G CA -0.176 44.932 45.100 0.012 0.000 0.639 124 G HN 0.457 nan 8.290 nan 0.000 0.514 125 L N 1.377 122.617 121.223 0.029 0.000 2.362 125 L HA 0.627 4.953 4.340 -0.023 0.000 0.275 125 L C 0.752 177.652 176.870 0.051 0.000 0.998 125 L CA -0.612 54.255 54.840 0.046 0.000 0.820 125 L CB 1.693 43.789 42.059 0.061 0.000 1.270 125 L HN -0.015 nan 8.230 nan 0.000 0.415 126 D N 0.570 121.001 120.400 0.050 0.000 2.087 126 D HA -0.038 4.588 4.640 -0.023 0.000 0.201 126 D C 0.410 176.741 176.300 0.052 0.000 0.980 126 D CA 1.143 55.170 54.000 0.045 0.000 0.849 126 D CB 0.356 41.178 40.800 0.037 0.000 1.001 126 D HN 0.435 nan 8.370 nan 0.000 0.452 127 E N 1.220 121.455 120.200 0.058 0.000 2.373 127 E HA 0.241 4.577 4.350 -0.023 0.000 0.263 127 E C -2.083 174.564 176.600 0.078 0.000 1.073 127 E CA -1.790 54.643 56.400 0.055 0.000 0.894 127 E CB 0.098 29.825 29.700 0.044 0.000 1.008 127 E HN 0.013 nan 8.360 nan 0.000 0.420 128 P HA -0.007 nan 4.420 nan 0.000 0.269 128 P C -0.640 176.726 177.300 0.110 0.000 1.211 128 P CA 0.286 63.434 63.100 0.079 0.000 0.781 128 P CB 0.250 31.974 31.700 0.040 0.000 0.877 129 F N 0.592 120.518 119.950 -0.040 0.000 2.493 129 F HA 0.316 4.830 4.527 -0.021 0.000 0.329 129 F C -0.205 175.526 175.800 -0.115 0.000 1.126 129 F CA -0.398 57.565 58.000 -0.062 0.000 0.937 129 F CB 1.181 40.148 39.000 -0.056 0.000 1.146 129 F HN 0.040 nan 8.300 nan 0.000 0.442 130 T N 5.273 119.410 114.554 -0.695 0.000 2.743 130 T HA 0.347 4.683 4.350 -0.023 0.000 0.290 130 T C 0.474 174.870 174.700 -0.507 0.000 0.908 130 T CA -0.155 61.664 62.100 -0.469 0.000 1.092 130 T CB 0.032 68.683 68.868 -0.361 0.000 0.882 130 T HN 0.840 nan 8.240 nan 0.000 0.531 131 G N 2.249 110.875 108.800 -0.290 0.000 2.370 131 G HA2 0.457 4.403 3.960 -0.023 0.000 0.272 131 G HA3 0.457 4.403 3.960 -0.023 0.000 0.272 131 G C -0.323 174.404 174.900 -0.288 0.000 1.208 131 G CA -0.450 44.388 45.100 -0.436 0.000 0.856 131 G HN 0.619 nan 8.290 nan 0.000 0.500 132 V N 3.419 123.181 119.914 -0.253 0.000 2.318 132 V HA 0.326 4.432 4.120 -0.023 0.000 0.271 132 V C -0.712 175.235 176.094 -0.246 0.000 1.030 132 V CA -0.478 61.721 62.300 -0.167 0.000 0.844 132 V CB 0.142 31.913 31.823 -0.085 0.000 1.015 132 V HN 0.525 nan 8.190 nan 0.000 0.460 133 F N 5.668 125.452 119.950 -0.278 0.000 2.411 133 F HA 0.657 5.170 4.527 -0.024 0.000 0.352 133 F C 0.197 175.860 175.800 -0.229 0.000 1.123 133 F CA -0.601 57.207 58.000 -0.321 0.000 1.044 133 F CB 1.349 39.768 39.000 -0.969 0.000 1.135 133 F HN 0.258 nan 8.300 nan 0.000 0.461 134 I N 3.936 124.584 120.570 0.130 0.000 2.503 134 I HA 0.318 4.474 4.170 -0.023 0.000 0.282 134 I C -0.346 175.864 176.117 0.154 0.000 1.059 134 I CA -0.901 60.457 61.300 0.096 0.000 1.081 134 I CB 1.545 39.546 38.000 0.002 0.000 1.210 134 I HN 0.570 nan 8.210 nan 0.000 0.450 135 R N 2.822 123.410 120.500 0.146 0.000 3.333 135 R HA -0.189 4.137 4.340 -0.023 0.000 0.256 135 R C 0.216 176.613 176.300 0.161 0.000 1.010 135 R CA 0.471 56.664 56.100 0.155 0.000 0.680 135 R CB -1.255 29.113 30.300 0.113 0.000 1.102 135 R HN 0.704 nan 8.270 nan 0.000 0.440 136 A N 1.614 124.570 122.820 0.226 0.000 2.520 136 A HA 0.347 4.653 4.320 -0.023 0.000 0.245 136 A C -1.407 176.295 177.584 0.197 0.000 1.072 136 A CA -0.913 51.289 52.037 0.275 0.000 0.761 136 A CB 0.125 19.446 19.000 0.535 0.000 1.004 136 A HN 0.112 nan 8.150 nan 0.000 0.499 137 P HA 0.216 nan 4.420 nan 0.000 0.272 137 P C -0.795 176.683 177.300 0.298 0.000 1.240 137 P CA 0.089 63.261 63.100 0.120 0.000 0.791 137 P CB 0.457 32.209 31.700 0.086 0.000 0.978 138 H N 0.136 119.293 119.070 0.146 0.000 2.489 138 H HA 0.433 4.975 4.556 -0.024 0.000 0.343 138 H C 0.070 175.464 175.328 0.110 0.000 1.086 138 H CA -0.829 55.309 56.048 0.149 0.000 1.198 138 H CB 0.475 30.321 29.762 0.140 0.000 1.490 138 H HN 0.254 nan 8.280 nan 0.000 0.504 139 I N 4.549 125.249 120.570 0.217 0.000 2.379 139 I HA -0.032 4.124 4.170 -0.023 0.000 0.290 139 I C 1.224 177.405 176.117 0.108 0.000 1.063 139 I CA 0.054 61.436 61.300 0.137 0.000 1.351 139 I CB 0.853 38.923 38.000 0.117 0.000 1.410 139 I HN 0.480 nan 8.210 nan 0.000 0.505 140 L N 5.881 127.160 121.223 0.093 0.000 2.249 140 L HA 0.112 4.438 4.340 -0.023 0.000 0.207 140 L C 0.573 177.472 176.870 0.049 0.000 1.090 140 L CA 0.701 55.583 54.840 0.070 0.000 0.802 140 L CB -0.181 41.917 42.059 0.065 0.000 0.947 140 L HN 0.688 nan 8.230 nan 0.000 0.453 141 E N -0.534 119.695 120.200 0.047 0.000 2.375 141 E HA 0.643 4.979 4.350 -0.023 0.000 0.280 141 E C -1.518 175.105 176.600 0.038 0.000 0.972 141 E CA -0.890 55.533 56.400 0.038 0.000 0.782 141 E CB 1.998 31.716 29.700 0.029 0.000 1.229 141 E HN -0.069 nan 8.360 nan 0.000 0.439 142 A N 1.851 124.693 122.820 0.037 0.000 2.342 142 A HA 0.794 5.100 4.320 -0.023 0.000 0.323 142 A C 0.316 177.919 177.584 0.031 0.000 1.125 142 A CA -0.104 51.955 52.037 0.037 0.000 0.785 142 A CB 1.352 20.378 19.000 0.045 0.000 1.221 142 A HN 0.733 nan 8.150 nan 0.000 0.463 143 G N 0.190 109.007 108.800 0.029 0.000 2.667 143 G HA2 0.361 4.307 3.960 -0.023 0.000 0.250 143 G HA3 0.361 4.307 3.960 -0.023 0.000 0.250 143 G C 0.714 175.632 174.900 0.030 0.000 1.212 143 G CA 0.313 45.429 45.100 0.027 0.000 0.874 143 G HN 0.922 nan 8.290 nan 0.000 0.561 144 E N -0.342 119.874 120.200 0.027 0.000 2.338 144 E HA -0.170 4.166 4.350 -0.023 0.000 0.197 144 E C 1.265 177.884 176.600 0.032 0.000 1.007 144 E CA 1.179 57.596 56.400 0.028 0.000 0.849 144 E CB -0.166 29.548 29.700 0.023 0.000 0.774 144 E HN 0.542 nan 8.360 nan 0.000 0.506 145 N N 1.265 119.987 118.700 0.037 0.000 2.398 145 N HA -0.008 4.718 4.740 -0.023 0.000 0.188 145 N C 0.002 175.545 175.510 0.054 0.000 1.122 145 N CA 0.043 53.120 53.050 0.045 0.000 0.866 145 N CB 0.374 38.891 38.487 0.051 0.000 0.970 145 N HN -0.013 nan 8.380 nan 0.000 0.462 146 V N 1.142 121.086 119.914 0.051 0.000 2.394 146 V HA 0.208 4.314 4.120 -0.023 0.000 0.282 146 V C 0.131 176.255 176.094 0.050 0.000 1.031 146 V CA -0.975 61.359 62.300 0.057 0.000 0.881 146 V CB 1.635 33.490 31.823 0.054 0.000 0.982 146 V HN 0.198 nan 8.190 nan 0.000 0.451 147 E N 3.833 124.064 120.200 0.052 0.000 2.167 147 E HA 0.379 4.715 4.350 -0.023 0.000 0.284 147 E C -1.014 175.615 176.600 0.049 0.000 1.016 147 E CA -0.505 55.922 56.400 0.044 0.000 0.817 147 E CB 1.567 31.290 29.700 0.038 0.000 1.080 147 E HN 0.509 nan 8.360 nan 0.000 0.397 148 V N 7.108 127.052 119.914 0.050 0.000 2.455 148 V HA 0.023 4.129 4.120 -0.023 0.000 0.273 148 V C 1.159 177.290 176.094 0.061 0.000 1.045 148 V CA 0.144 62.481 62.300 0.061 0.000 0.976 148 V CB 1.025 32.885 31.823 0.061 0.000 0.993 148 V HN 0.838 nan 8.190 nan 0.000 0.475 149 L N 3.261 124.527 121.223 0.071 0.000 2.408 149 L HA 0.275 4.601 4.340 -0.023 0.000 0.215 149 L C 0.910 177.835 176.870 0.093 0.000 1.081 149 L CA 0.705 55.585 54.840 0.067 0.000 0.840 149 L CB 0.536 42.626 42.059 0.052 0.000 1.002 149 L HN 0.678 nan 8.230 nan 0.000 0.468 150 S N -0.502 115.275 115.700 0.128 0.000 2.535 150 S HA 0.433 4.889 4.470 -0.023 0.000 0.272 150 S C -1.389 173.316 174.600 0.175 0.000 1.149 150 S CA -0.637 57.656 58.200 0.154 0.000 0.888 150 S CB 1.650 64.968 63.200 0.196 0.000 1.110 150 S HN 0.133 nan 8.310 nan 0.000 0.463 151 E N 1.482 121.778 120.200 0.160 0.000 2.343 151 E HA 0.409 4.745 4.350 -0.023 0.000 0.270 151 E C -1.727 174.995 176.600 0.204 0.000 0.895 151 E CA -0.831 55.666 56.400 0.162 0.000 0.767 151 E CB 1.986 31.745 29.700 0.098 0.000 1.248 151 E HN 0.602 nan 8.360 nan 0.000 0.440 152 H N 2.215 121.330 119.070 0.075 0.000 2.823 152 H HA 0.252 4.795 4.556 -0.022 0.000 0.332 152 H C -0.809 174.511 175.328 -0.015 0.000 0.980 152 H CA -0.682 55.388 56.048 0.036 0.000 1.286 152 H CB 0.291 30.078 29.762 0.042 0.000 1.541 152 H HN 0.459 nan 8.280 nan 0.000 0.521 153 N N 3.922 122.367 118.700 -0.425 0.000 2.716 153 N HA -0.194 4.532 4.740 -0.023 0.000 0.250 153 N C 1.032 176.446 175.510 -0.159 0.000 1.033 153 N CA 1.737 54.586 53.050 -0.336 0.000 0.727 153 N CB -1.305 36.901 38.487 -0.468 0.000 0.950 153 N HN 1.164 nan 8.380 nan 0.000 0.541 154 G N -1.295 107.455 108.800 -0.083 0.000 2.176 154 G HA2 -0.373 3.573 3.960 -0.023 0.000 0.253 154 G HA3 -0.373 3.573 3.960 -0.023 0.000 0.253 154 G C 0.110 174.999 174.900 -0.019 0.000 0.979 154 G CA 0.561 45.636 45.100 -0.040 0.000 0.641 154 G HN 0.685 nan 8.290 nan 0.000 0.530 155 R N 0.142 120.635 120.500 -0.013 0.000 2.393 155 R HA 0.673 4.999 4.340 -0.023 0.000 0.310 155 R C 0.646 176.998 176.300 0.087 0.000 0.968 155 R CA -0.926 55.181 56.100 0.011 0.000 0.867 155 R CB 0.493 30.763 30.300 -0.050 0.000 1.124 155 R HN 0.207 nan 8.270 nan 0.000 0.450 156 I N 5.782 126.408 120.570 0.095 0.000 2.587 156 I HA -0.056 4.100 4.170 -0.023 0.000 0.284 156 I C 1.239 177.476 176.117 0.200 0.000 1.134 156 I CA 0.113 61.493 61.300 0.133 0.000 1.410 156 I CB 0.939 39.002 38.000 0.105 0.000 1.392 156 I HN 0.588 nan 8.210 nan 0.000 0.545 157 V N 2.981 123.061 119.914 0.277 0.000 3.556 157 V HA 0.602 4.708 4.120 -0.023 0.000 0.287 157 V C 0.518 176.844 176.094 0.386 0.000 1.422 157 V CA 0.214 62.765 62.300 0.418 0.000 1.038 157 V CB 0.224 32.440 31.823 0.654 0.000 0.850 157 V HN 0.699 nan 8.190 nan 0.000 0.437 158 A N -0.019 122.966 122.820 0.275 0.000 2.488 158 A HA 0.985 5.291 4.320 -0.023 0.000 0.298 158 A C -0.606 177.047 177.584 0.114 0.000 1.044 158 A CA 0.102 52.244 52.037 0.175 0.000 0.693 158 A CB 1.696 20.828 19.000 0.221 0.000 1.272 158 A HN 1.621 nan 8.150 nan 0.000 0.402 159 A N 1.534 124.397 122.820 0.072 0.000 2.572 159 A HA 0.881 5.187 4.320 -0.023 0.000 0.295 159 A C -0.833 176.781 177.584 0.049 0.000 1.072 159 A CA -0.537 51.538 52.037 0.064 0.000 0.691 159 A CB 1.620 20.663 19.000 0.072 0.000 1.291 159 A HN 1.039 nan 8.150 nan 0.000 0.404 160 K N 0.678 121.111 120.400 0.055 0.000 2.464 160 K HA 0.632 4.938 4.320 -0.023 0.000 0.253 160 K C -1.509 175.144 176.600 0.088 0.000 0.933 160 K CA -0.344 55.979 56.287 0.061 0.000 0.801 160 K CB 1.881 34.397 32.500 0.027 0.000 1.271 160 K HN 0.755 nan 8.250 nan 0.000 0.430 161 Q N 3.159 123.040 119.800 0.136 0.000 2.709 161 Q HA 0.271 4.597 4.340 -0.023 0.000 0.232 161 Q C 0.033 176.132 176.000 0.164 0.000 0.856 161 Q CA 0.315 56.217 55.803 0.164 0.000 0.788 161 Q CB 1.103 29.972 28.738 0.218 0.000 1.386 161 Q HN 0.977 nan 8.270 nan 0.000 0.453 162 G N 3.341 112.179 108.800 0.063 0.000 2.620 162 G HA2 -0.479 3.467 3.960 -0.023 0.000 0.315 162 G HA3 -0.479 3.467 3.960 -0.023 0.000 0.315 162 G C 0.539 175.374 174.900 -0.108 0.000 1.179 162 G CA 0.818 45.908 45.100 -0.017 0.000 0.971 162 G HN 0.733 nan 8.290 nan 0.000 0.544 163 Q N 0.400 120.003 119.800 -0.328 0.000 2.424 163 Q HA 0.340 4.665 4.340 -0.023 0.000 0.204 163 Q C 0.354 176.116 176.000 -0.396 0.000 0.933 163 Q CA 0.395 55.939 55.803 -0.433 0.000 0.929 163 Q CB 0.131 28.471 28.738 -0.664 0.000 1.037 163 Q HN 0.452 nan 8.270 nan 0.000 0.511 164 F N 1.451 121.448 119.950 0.080 0.000 2.404 164 F HA 0.506 5.019 4.527 -0.024 0.000 0.339 164 F C -0.275 175.553 175.800 0.047 0.000 1.105 164 F CA -1.312 56.737 58.000 0.082 0.000 1.087 164 F CB 1.227 40.262 39.000 0.058 0.000 1.143 164 F HN -0.031 nan 8.300 nan 0.000 0.491 165 L N 1.973 123.318 121.223 0.203 0.000 2.408 165 L HA 0.921 5.247 4.340 -0.023 0.000 0.268 165 L C -0.584 176.361 176.870 0.125 0.000 0.986 165 L CA -0.242 54.604 54.840 0.011 0.000 0.820 165 L CB 2.140 43.991 42.059 -0.347 0.000 1.303 165 L HN 0.652 nan 8.230 nan 0.000 0.411 166 G N 2.616 111.474 108.800 0.096 0.000 2.682 166 G HA2 0.659 4.605 3.960 -0.023 0.000 0.300 166 G HA3 0.659 4.605 3.960 -0.023 0.000 0.300 166 G C -1.374 173.565 174.900 0.065 0.000 1.391 166 G CA -0.216 44.956 45.100 0.120 0.000 0.990 166 G HN 1.049 nan 8.290 nan 0.000 0.501 167 C N 0.366 119.651 119.300 -0.026 0.000 3.086 167 C HA 0.821 5.267 4.460 -0.023 0.000 0.311 167 C C 1.274 176.079 174.990 -0.309 0.000 1.260 167 C CA -0.046 58.821 59.018 -0.251 0.000 1.426 167 C CB 1.474 28.816 27.740 -0.662 0.000 1.826 167 C HN 1.039 nan 8.230 nan 0.000 0.474 168 S N 0.237 115.845 115.700 -0.153 0.000 2.575 168 S HA 0.299 4.755 4.470 -0.023 0.000 0.215 168 S C 0.152 174.712 174.600 -0.066 0.000 0.966 168 S CA -0.207 57.997 58.200 0.007 0.000 0.911 168 S CB -0.542 62.843 63.200 0.309 0.000 0.780 168 S HN 1.029 nan 8.310 nan 0.000 0.514 169 F N 0.064 119.825 119.950 -0.315 0.000 2.518 169 F HA 0.607 5.118 4.527 -0.026 0.000 0.338 169 F C 0.277 175.870 175.800 -0.345 0.000 1.065 169 F CA -1.568 56.059 58.000 -0.621 0.000 1.012 169 F CB 0.308 38.589 39.000 -1.199 0.000 1.297 169 F HN -0.075 nan 8.300 nan 0.000 0.489 170 H N 2.194 121.220 119.070 -0.073 0.000 2.787 170 H HA 0.204 4.750 4.556 -0.017 0.000 0.275 170 H C -1.871 173.522 175.328 0.107 0.000 1.183 170 H CA -1.401 54.612 56.048 -0.059 0.000 1.290 170 H CB 0.909 30.626 29.762 -0.075 0.000 1.438 170 H HN 0.405 nan 8.280 nan 0.000 0.487 171 P HA -0.077 nan 4.420 nan 0.000 0.245 171 P C 1.052 178.538 177.300 0.309 0.000 1.212 171 P CA 0.635 63.977 63.100 0.404 0.000 0.774 171 P CB 0.472 32.326 31.700 0.257 0.000 0.999 172 E N 0.241 120.500 120.200 0.099 0.000 2.460 172 E HA 0.028 4.364 4.350 -0.023 0.000 0.200 172 E C 1.027 177.637 176.600 0.016 0.000 1.011 172 E CA 0.108 56.505 56.400 -0.005 0.000 0.912 172 E CB -0.654 28.759 29.700 -0.478 0.000 0.953 172 E HN 0.290 nan 8.360 nan 0.000 0.494 173 L N 2.021 123.257 121.223 0.021 0.000 2.939 173 L HA 0.276 4.602 4.340 -0.023 0.000 0.239 173 L C 0.273 177.124 176.870 -0.033 0.000 1.325 173 L CA -0.016 54.804 54.840 -0.034 0.000 1.170 173 L CB -0.134 41.863 42.059 -0.104 0.000 1.538 173 L HN 0.026 nan 8.230 nan 0.000 0.452 174 T N -2.478 112.073 114.554 -0.005 0.000 2.802 174 T HA 0.185 4.521 4.350 -0.023 0.000 0.311 174 T C 0.230 174.889 174.700 -0.068 0.000 1.405 174 T CA -0.493 61.565 62.100 -0.070 0.000 1.016 174 T CB 1.733 70.513 68.868 -0.146 0.000 1.352 174 T HN 0.085 nan 8.240 nan 0.000 0.498 175 E N 1.199 121.315 120.200 -0.140 0.000 2.489 175 E HA 0.089 4.425 4.350 -0.023 0.000 0.193 175 E C -0.188 176.102 176.600 -0.517 0.000 1.057 175 E CA 0.102 56.352 56.400 -0.249 0.000 0.866 175 E CB 0.196 29.834 29.700 -0.104 0.000 0.916 175 E HN 0.511 nan 8.360 nan 0.000 0.500 176 D N 0.767 120.972 120.400 -0.325 0.000 2.380 176 D HA 0.003 4.629 4.640 -0.023 0.000 0.230 176 D C 0.215 176.519 176.300 0.005 0.000 1.154 176 D CA -0.246 53.655 54.000 -0.165 0.000 0.859 176 D CB 0.261 40.979 40.800 -0.135 0.000 1.045 176 D HN 0.029 nan 8.370 nan 0.000 0.495 177 H N 3.390 122.582 119.070 0.203 0.000 2.538 177 H HA 0.164 4.705 4.556 -0.026 0.000 0.286 177 H C 1.367 176.799 175.328 0.174 0.000 1.035 177 H CA -0.015 56.144 56.048 0.185 0.000 1.169 177 H CB 0.423 30.243 29.762 0.097 0.000 1.417 177 H HN 0.391 nan 8.280 nan 0.000 0.567 178 R N -0.032 120.637 120.500 0.282 0.000 2.115 178 R HA -0.048 4.278 4.340 -0.023 0.000 0.230 178 R C 1.913 178.237 176.300 0.040 0.000 1.111 178 R CA 0.719 56.913 56.100 0.157 0.000 0.976 178 R CB 0.175 30.577 30.300 0.169 0.000 0.870 178 R HN 0.066 nan 8.270 nan 0.000 0.445 179 V N 0.278 120.152 119.914 -0.067 0.000 2.379 179 V HA -0.196 3.910 4.120 -0.023 0.000 0.245 179 V C 2.072 178.201 176.094 0.058 0.000 1.044 179 V CA 2.032 64.251 62.300 -0.134 0.000 1.036 179 V CB -0.448 31.177 31.823 -0.331 0.000 0.664 179 V HN 0.361 nan 8.190 nan 0.000 0.453 180 T N -0.494 114.181 114.554 0.201 0.000 2.759 180 T HA -0.301 4.035 4.350 -0.023 0.000 0.269 180 T C 1.940 176.754 174.700 0.190 0.000 1.042 180 T CA 1.932 64.198 62.100 0.277 0.000 1.140 180 T CB -0.265 68.769 68.868 0.277 0.000 0.864 180 T HN 0.397 nan 8.240 nan 0.000 0.455 181 Q N 0.858 120.737 119.800 0.132 0.000 2.124 181 Q HA 0.010 4.336 4.340 -0.023 0.000 0.202 181 Q C 2.096 178.118 176.000 0.036 0.000 0.977 181 Q CA 1.340 57.189 55.803 0.077 0.000 0.850 181 Q CB -0.733 28.050 28.738 0.076 0.000 0.901 181 Q HN 0.524 nan 8.270 nan 0.000 0.429 182 L N -0.746 120.486 121.223 0.016 0.000 2.012 182 L HA -0.190 4.136 4.340 -0.023 0.000 0.210 182 L C 2.199 179.059 176.870 -0.017 0.000 1.073 182 L CA 1.462 56.287 54.840 -0.024 0.000 0.748 182 L CB -0.616 41.401 42.059 -0.070 0.000 0.891 182 L HN 0.285 nan 8.230 nan 0.000 0.431 183 F N 0.296 120.133 119.950 -0.188 0.000 2.134 183 F HA -0.172 4.341 4.527 -0.024 0.000 0.299 183 F C 2.315 178.075 175.800 -0.065 0.000 1.097 183 F CA 1.292 59.177 58.000 -0.192 0.000 1.264 183 F CB -0.436 38.436 39.000 -0.213 0.000 1.001 183 F HN -0.263 nan 8.300 nan 0.000 0.479 184 V N 0.447 120.312 119.914 -0.082 0.000 2.332 184 V HA -0.327 3.779 4.120 -0.023 0.000 0.248 184 V C 2.258 178.253 176.094 -0.165 0.000 1.055 184 V CA 2.338 64.548 62.300 -0.150 0.000 1.038 184 V CB -0.740 31.067 31.823 -0.026 0.000 0.651 184 V HN 0.345 nan 8.190 nan 0.000 0.450 185 E N -0.454 119.682 120.200 -0.107 0.000 2.110 185 E HA -0.238 4.098 4.350 -0.023 0.000 0.193 185 E C 2.220 178.747 176.600 -0.122 0.000 0.988 185 E CA 1.511 57.856 56.400 -0.090 0.000 0.804 185 E CB -0.247 29.421 29.700 -0.054 0.000 0.745 185 E HN 0.560 nan 8.360 nan 0.000 0.458 186 M N 0.194 119.690 119.600 -0.173 0.000 2.159 186 M HA -0.163 4.303 4.480 -0.023 0.000 0.263 186 M C 2.318 178.488 176.300 -0.216 0.000 1.063 186 M CA 1.070 56.261 55.300 -0.182 0.000 1.110 186 M CB -0.084 32.409 32.600 -0.178 0.000 1.374 186 M HN 0.013 nan 8.290 nan 0.000 0.411 187 V N -0.078 119.625 119.914 -0.350 0.000 2.379 187 V HA -0.209 3.897 4.120 -0.023 0.000 0.245 187 V C 2.275 178.337 176.094 -0.052 0.000 1.044 187 V CA 1.985 64.141 62.300 -0.239 0.000 1.036 187 V CB -0.699 30.911 31.823 -0.355 0.000 0.664 187 V HN 0.409 nan 8.190 nan 0.000 0.453 188 E N 0.880 121.026 120.200 -0.090 0.000 2.085 188 E HA -0.267 4.069 4.350 -0.023 0.000 0.194 188 E C 2.176 178.740 176.600 -0.059 0.000 0.994 188 E CA 1.965 58.328 56.400 -0.061 0.000 0.801 188 E CB -0.290 29.372 29.700 -0.063 0.000 0.743 188 E HN 0.672 nan 8.360 nan 0.000 0.453 189 E N -1.281 118.886 120.200 -0.056 0.000 2.077 189 E HA -0.246 4.090 4.350 -0.023 0.000 0.193 189 E C 2.038 178.615 176.600 -0.038 0.000 0.989 189 E CA 1.241 57.611 56.400 -0.049 0.000 0.800 189 E CB -0.416 29.256 29.700 -0.046 0.000 0.746 189 E HN 0.485 nan 8.360 nan 0.000 0.452 190 Y N 1.216 121.438 120.300 -0.131 0.000 2.165 190 Y HA -0.227 4.309 4.550 -0.023 0.000 0.286 190 Y C 2.041 177.875 175.900 -0.110 0.000 1.155 190 Y CA 1.700 59.721 58.100 -0.131 0.000 1.164 190 Y CB -0.059 38.303 38.460 -0.163 0.000 0.978 190 Y HN -0.123 nan 8.280 nan 0.000 0.513 191 K N 0.511 120.726 120.400 -0.308 0.000 2.097 191 K HA -0.142 4.164 4.320 -0.023 0.000 0.206 191 K C 2.023 178.430 176.600 -0.323 0.000 1.049 191 K CA 1.421 57.477 56.287 -0.385 0.000 0.933 191 K CB -0.345 32.082 32.500 -0.122 0.000 0.717 191 K HN 0.518 nan 8.250 nan 0.000 0.442 192 Q N -0.027 119.643 119.800 -0.217 0.000 2.123 192 Q HA -0.096 4.230 4.340 -0.023 0.000 0.199 192 Q C 2.172 178.067 176.000 -0.175 0.000 0.966 192 Q CA 1.949 57.657 55.803 -0.158 0.000 0.845 192 Q CB -0.058 28.617 28.738 -0.106 0.000 0.907 192 Q HN 0.388 nan 8.270 nan 0.000 0.439 193 K N 0.678 120.952 120.400 -0.210 0.000 2.305 193 K HA 0.287 4.593 4.320 -0.023 0.000 0.199 193 K C 1.049 177.510 176.600 -0.232 0.000 1.047 193 K CA 0.770 56.950 56.287 -0.179 0.000 0.976 193 K CB -0.463 31.958 32.500 -0.131 0.000 0.765 193 K HN 0.309 nan 8.250 nan 0.000 0.474 194 A N 1.189 123.766 122.820 -0.405 0.000 2.567 194 A HA 0.454 4.760 4.320 -0.023 0.000 0.240 194 A C 0.548 178.003 177.584 -0.215 0.000 1.053 194 A CA 0.176 51.968 52.037 -0.408 0.000 0.755 194 A CB -0.560 18.056 19.000 -0.640 0.000 0.978 194 A HN 1.016 nan 8.150 nan 0.000 0.507 195 L N 0.000 121.139 121.223 -0.139 0.000 2.949 195 L HA 0.000 4.326 4.340 -0.023 0.000 0.249 195 L CA 0.000 54.786 54.840 -0.089 0.000 0.813 195 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502