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 2vof_1_C DATA FIRST_RESID -2 DATA SEQUENCE LGSXAESELX HIHSLAEHYL QYVLQVPAFE XXPSQACRVL QRVAFSVQKE DATA SEQUENCE VEKNLKSYLD DFHVESIDTA RIIFNQVXEK EFEDGIINWG RIVTIFAFGG DATA SEQUENCE VLLKKLKQEQ IALDVSAYKQ VSSFVAEFIX NNTGEWIRQN GGWEDGFIKK DATA SEQUENCE FE 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.879 176.870 0.014 0.000 1.165 -2 L CA 0.000 54.849 54.840 0.014 0.000 0.813 -2 L CB 0.000 42.066 42.059 0.012 0.000 0.961 -1 G N 2.067 110.877 108.800 0.016 0.000 2.176 -1 G HA2 -0.059 3.902 3.960 0.001 0.000 0.232 -1 G HA3 -0.059 3.902 3.960 0.001 0.000 0.232 -1 G C 0.006 174.918 174.900 0.020 0.000 0.986 -1 G CA 0.624 45.733 45.100 0.016 0.000 0.643 -1 G HN 1.554 nan 8.290 nan 0.000 0.522 3 E N 0.345 120.579 120.200 0.056 0.000 2.047 3 E HA -0.134 4.217 4.350 0.001 0.000 0.191 3 E C 2.067 178.714 176.600 0.078 0.000 0.987 3 E CA 1.383 57.817 56.400 0.056 0.000 0.799 3 E CB -0.105 29.620 29.700 0.042 0.000 0.752 3 E HN 0.524 nan 8.360 nan 0.000 0.449 4 S N 0.669 116.418 115.700 0.081 0.000 2.368 4 S HA -0.249 4.222 4.470 0.001 0.000 0.225 4 S C 2.020 176.715 174.600 0.158 0.000 1.030 4 S CA 1.591 59.851 58.200 0.099 0.000 0.999 4 S CB -0.116 63.132 63.200 0.080 0.000 0.844 4 S HN 0.274 nan 8.310 nan 0.000 0.459 5 E N -0.186 120.115 120.200 0.168 0.000 2.077 5 E HA -0.110 4.241 4.350 0.001 0.000 0.193 5 E C 1.014 177.756 176.600 0.238 0.000 0.989 5 E CA 0.580 57.123 56.400 0.239 0.000 0.800 5 E CB -0.175 29.646 29.700 0.201 0.000 0.746 5 E HN 0.451 nan 8.360 nan 0.000 0.452 9 I N 1.699 122.318 120.570 0.081 0.000 2.208 9 I HA -0.315 3.856 4.170 0.001 0.000 0.245 9 I C 2.505 178.672 176.117 0.083 0.000 1.097 9 I CA 2.035 63.364 61.300 0.047 0.000 1.363 9 I CB -0.532 37.599 38.000 0.219 0.000 1.051 9 I HN 0.449 nan 8.210 nan 0.000 0.413 10 H N -0.301 118.773 119.070 0.007 0.000 2.357 10 H HA -0.179 4.377 4.556 0.001 0.000 0.301 10 H C 2.541 177.825 175.328 -0.072 0.000 1.082 10 H CA 1.473 57.510 56.048 -0.019 0.000 1.342 10 H CB 0.297 30.051 29.762 -0.014 0.000 1.389 10 H HN 0.252 nan 8.280 nan 0.000 0.511 11 S N 0.199 115.804 115.700 -0.159 0.000 2.359 11 S HA -0.132 4.339 4.470 0.001 0.000 0.224 11 S C 2.344 176.709 174.600 -0.392 0.000 1.035 11 S CA 1.201 59.187 58.200 -0.357 0.000 1.018 11 S CB -0.352 62.774 63.200 -0.122 0.000 0.876 11 S HN 0.423 nan 8.310 nan 0.000 0.448 12 L N 1.037 122.118 121.223 -0.236 0.000 2.042 12 L HA -0.106 4.234 4.340 0.001 0.000 0.210 12 L C 2.972 179.839 176.870 -0.004 0.000 1.076 12 L CA 1.361 56.058 54.840 -0.238 0.000 0.749 12 L CB -0.697 41.022 42.059 -0.566 0.000 0.893 12 L HN 0.441 nan 8.230 nan 0.000 0.432 13 A N -0.451 122.488 122.820 0.199 0.000 1.873 13 A HA -0.209 4.112 4.320 0.001 0.000 0.215 13 A C 2.207 179.895 177.584 0.174 0.000 1.186 13 A CA 1.563 53.819 52.037 0.366 0.000 0.616 13 A CB -0.439 18.704 19.000 0.240 0.000 0.823 13 A HN 0.419 nan 8.150 nan 0.000 0.442 14 E N -0.842 119.326 120.200 -0.052 0.000 2.051 14 E HA -0.231 4.119 4.350 0.001 0.000 0.192 14 E C 1.858 178.459 176.600 0.002 0.000 0.991 14 E CA 1.600 57.958 56.400 -0.070 0.000 0.799 14 E CB -0.335 29.179 29.700 -0.310 0.000 0.748 14 E HN 0.869 nan 8.360 nan 0.000 0.449 15 H N -1.392 117.684 119.070 0.010 0.000 2.423 15 H HA -0.144 4.412 4.556 0.001 0.000 0.297 15 H C 1.894 177.220 175.328 -0.002 0.000 1.075 15 H CA 1.111 57.150 56.048 -0.016 0.000 1.342 15 H CB -0.029 29.710 29.762 -0.038 0.000 1.395 15 H HN 0.192 nan 8.280 nan 0.000 0.530 16 Y N 1.431 121.763 120.300 0.054 0.000 2.163 16 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 16 Y C 2.044 178.010 175.900 0.111 0.000 1.136 16 Y CA 1.248 59.376 58.100 0.046 0.000 1.147 16 Y CB -0.397 38.075 38.460 0.020 0.000 0.987 16 Y HN 0.063 nan 8.280 nan 0.000 0.509 17 L N -0.169 121.029 121.223 -0.041 0.000 2.093 17 L HA -0.228 4.113 4.340 0.001 0.000 0.208 17 L C 2.470 179.173 176.870 -0.279 0.000 1.085 17 L CA 1.390 56.150 54.840 -0.133 0.000 0.755 17 L CB -0.620 41.476 42.059 0.061 0.000 0.904 17 L HN 0.279 nan 8.230 nan 0.000 0.435 18 Q N -0.938 118.688 119.800 -0.290 0.000 2.084 18 Q HA -0.267 4.073 4.340 0.001 0.000 0.202 18 Q C 2.114 177.953 176.000 -0.268 0.000 0.978 18 Q CA 1.988 57.553 55.803 -0.397 0.000 0.844 18 Q CB -0.324 28.260 28.738 -0.257 0.000 0.898 18 Q HN 0.467 nan 8.270 nan 0.000 0.426 19 Y N 0.876 120.977 120.300 -0.331 0.000 2.128 19 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 19 Y C 2.080 177.708 175.900 -0.453 0.000 1.154 19 Y CA 1.352 59.232 58.100 -0.366 0.000 1.149 19 Y CB -0.253 37.997 38.460 -0.351 0.000 0.976 19 Y HN -0.149 nan 8.280 nan 0.000 0.505 20 V N 0.723 120.371 119.914 -0.443 0.000 2.332 20 V HA -0.332 3.789 4.120 0.001 0.000 0.248 20 V C 2.171 178.080 176.094 -0.308 0.000 1.055 20 V CA 2.173 64.242 62.300 -0.386 0.000 1.038 20 V CB -0.650 31.023 31.823 -0.251 0.000 0.651 20 V HN 0.463 nan 8.190 nan 0.000 0.450 21 L N -0.731 120.317 121.223 -0.290 0.000 2.592 21 L HA 0.143 4.484 4.340 0.001 0.000 0.227 21 L C 0.796 177.515 176.870 -0.250 0.000 1.127 21 L CA 0.207 54.907 54.840 -0.232 0.000 0.884 21 L CB -0.378 41.553 42.059 -0.214 0.000 1.065 21 L HN 0.445 nan 8.230 nan 0.000 0.457 22 Q N -0.067 119.539 119.800 -0.323 0.000 2.463 22 Q HA -0.165 4.176 4.340 0.001 0.000 0.299 22 Q C -0.528 175.344 176.000 -0.213 0.000 1.353 22 Q CA 0.027 55.658 55.803 -0.287 0.000 0.828 22 Q CB -1.752 26.833 28.738 -0.255 0.000 1.157 22 Q HN 0.218 nan 8.270 nan 0.000 0.436 23 V N 1.410 121.181 119.914 -0.239 0.000 2.364 23 V HA 0.264 4.385 4.120 0.001 0.000 0.272 23 V C -1.685 174.325 176.094 -0.140 0.000 1.036 23 V CA -1.510 60.670 62.300 -0.200 0.000 0.880 23 V CB 1.167 32.790 31.823 -0.333 0.000 0.991 23 V HN 0.117 nan 8.190 nan 0.000 0.460 24 P HA 0.134 nan 4.420 nan 0.000 0.261 24 P C -0.269 177.023 177.300 -0.013 0.000 1.183 24 P CA 0.313 63.381 63.100 -0.054 0.000 0.761 24 P CB 0.453 32.131 31.700 -0.038 0.000 0.785 25 A N 3.165 125.974 122.820 -0.018 0.000 2.340 25 A HA 0.250 4.571 4.320 0.001 0.000 0.268 25 A C 0.811 178.433 177.584 0.064 0.000 1.100 25 A CA -0.415 51.649 52.037 0.045 0.000 0.803 25 A CB -0.206 18.757 19.000 -0.063 0.000 1.043 25 A HN 0.585 nan 8.150 nan 0.000 0.488 26 F N 1.566 121.532 119.950 0.026 0.000 2.146 26 F HA 0.109 4.637 4.527 0.001 0.000 0.298 26 F C 1.730 177.528 175.800 -0.004 0.000 1.096 26 F CA 2.164 60.174 58.000 0.017 0.000 1.275 26 F CB -0.286 38.738 39.000 0.039 0.000 1.008 26 F HN 0.758 nan 8.300 nan 0.000 0.480 31 S N -0.094 115.584 115.700 -0.038 0.000 2.608 31 S HA 0.095 4.565 4.470 0.001 0.000 0.261 31 S C 1.212 175.817 174.600 0.008 0.000 1.314 31 S CA 0.022 58.224 58.200 0.004 0.000 0.992 31 S CB 1.612 64.839 63.200 0.046 0.000 0.935 31 S HN 0.666 nan 8.310 nan 0.000 0.564 32 Q N 0.645 120.463 119.800 0.031 0.000 2.084 32 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 32 Q C 2.297 178.339 176.000 0.069 0.000 0.978 32 Q CA 1.451 57.275 55.803 0.034 0.000 0.844 32 Q CB -0.753 28.007 28.738 0.037 0.000 0.898 32 Q HN 0.935 nan 8.270 nan 0.000 0.426 33 A N 0.168 123.064 122.820 0.126 0.000 1.883 33 A HA -0.242 4.079 4.320 0.001 0.000 0.217 33 A C 2.356 180.012 177.584 0.120 0.000 1.186 33 A CA 1.621 53.795 52.037 0.229 0.000 0.624 33 A CB -1.171 17.967 19.000 0.231 0.000 0.822 33 A HN 0.641 nan 8.150 nan 0.000 0.444 34 C N -1.072 118.229 119.300 0.001 0.000 2.413 34 C HA -0.096 4.364 4.460 0.001 0.000 0.276 34 C C 2.896 177.835 174.990 -0.085 0.000 1.248 34 C CA 1.141 60.116 59.018 -0.071 0.000 1.742 34 C CB -1.346 26.358 27.740 -0.061 0.000 2.017 34 C HN 0.587 nan 8.230 nan 0.000 0.481 35 R N 0.127 120.591 120.500 -0.060 0.000 2.075 35 R HA -0.092 4.248 4.340 0.001 0.000 0.232 35 R C 2.122 178.378 176.300 -0.074 0.000 1.126 35 R CA 1.307 57.353 56.100 -0.090 0.000 0.963 35 R CB -0.563 29.703 30.300 -0.056 0.000 0.858 35 R HN 0.414 nan 8.270 nan 0.000 0.435 36 V N 1.757 121.665 119.914 -0.011 0.000 2.307 36 V HA -0.225 3.896 4.120 0.001 0.000 0.245 36 V C 2.380 178.479 176.094 0.008 0.000 1.045 36 V CA 1.481 63.769 62.300 -0.020 0.000 1.024 36 V CB -0.473 31.317 31.823 -0.055 0.000 0.651 36 V HN 0.345 nan 8.190 nan 0.000 0.449 37 L N -0.374 120.932 121.223 0.138 0.000 2.046 37 L HA -0.268 4.072 4.340 0.001 0.000 0.208 37 L C 2.672 179.462 176.870 -0.133 0.000 1.077 37 L CA 1.958 56.810 54.840 0.021 0.000 0.747 37 L CB -0.359 41.524 42.059 -0.294 0.000 0.896 37 L HN 0.445 nan 8.230 nan 0.000 0.432 38 Q N -0.740 118.974 119.800 -0.143 0.000 2.096 38 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 38 Q C 2.224 178.158 176.000 -0.111 0.000 0.982 38 Q CA 1.996 57.665 55.803 -0.224 0.000 0.850 38 Q CB -0.141 28.151 28.738 -0.743 0.000 0.901 38 Q HN 0.441 nan 8.270 nan 0.000 0.422 39 R N 0.138 120.584 120.500 -0.090 0.000 2.070 39 R HA -0.143 4.197 4.340 0.001 0.000 0.232 39 R C 2.095 178.431 176.300 0.059 0.000 1.138 39 R CA 1.616 57.729 56.100 0.022 0.000 0.936 39 R CB -0.203 30.091 30.300 -0.010 0.000 0.839 39 R HN 0.089 nan 8.270 nan 0.000 0.429 40 V N 1.068 120.952 119.914 -0.051 0.000 2.307 40 V HA -0.143 3.977 4.120 0.001 0.000 0.245 40 V C 2.520 178.586 176.094 -0.048 0.000 1.045 40 V CA 1.852 64.077 62.300 -0.125 0.000 1.024 40 V CB -0.783 30.786 31.823 -0.423 0.000 0.651 40 V HN 0.582 nan 8.190 nan 0.000 0.449 41 A N -0.536 122.251 122.820 -0.056 0.000 1.898 41 A HA -0.208 4.113 4.320 0.001 0.000 0.216 41 A C 2.111 179.823 177.584 0.214 0.000 1.181 41 A CA 1.795 53.800 52.037 -0.054 0.000 0.620 41 A CB -0.699 17.993 19.000 -0.513 0.000 0.819 41 A HN 0.476 nan 8.150 nan 0.000 0.442 42 F N 0.801 120.901 119.950 0.250 0.000 2.171 42 F HA -0.113 4.415 4.527 0.001 0.000 0.300 42 F C 2.729 178.648 175.800 0.199 0.000 1.090 42 F CA 1.294 59.502 58.000 0.346 0.000 1.293 42 F CB -0.543 38.709 39.000 0.419 0.000 1.013 42 F HN 0.246 nan 8.300 nan 0.000 0.486 43 S N -0.433 115.343 115.700 0.128 0.000 2.365 43 S HA -0.190 4.280 4.470 0.001 0.000 0.225 43 S C 2.186 176.771 174.600 -0.025 0.000 1.039 43 S CA 1.823 60.030 58.200 0.011 0.000 1.033 43 S CB -0.739 62.487 63.200 0.044 0.000 0.887 43 S HN 0.183 nan 8.310 nan 0.000 0.447 44 V N 1.672 121.601 119.914 0.025 0.000 2.358 44 V HA -0.173 3.947 4.120 0.001 0.000 0.246 44 V C 2.636 178.758 176.094 0.046 0.000 1.047 44 V CA 2.268 64.595 62.300 0.046 0.000 1.035 44 V CB -0.916 30.953 31.823 0.078 0.000 0.658 44 V HN 0.618 nan 8.190 nan 0.000 0.452 45 Q N 0.264 120.095 119.800 0.051 0.000 2.061 45 Q HA -0.265 4.075 4.340 0.001 0.000 0.204 45 Q C 2.291 178.247 176.000 -0.073 0.000 0.984 45 Q CA 2.013 57.849 55.803 0.054 0.000 0.846 45 Q CB -0.121 28.698 28.738 0.135 0.000 0.902 45 Q HN 0.584 nan 8.270 nan 0.000 0.421 46 K N 0.250 120.496 120.400 -0.257 0.000 2.097 46 K HA -0.210 4.111 4.320 0.001 0.000 0.206 46 K C 2.115 178.665 176.600 -0.082 0.000 1.049 46 K CA 1.474 57.625 56.287 -0.226 0.000 0.933 46 K CB -0.142 32.165 32.500 -0.323 0.000 0.717 46 K HN 0.368 nan 8.250 nan 0.000 0.442 47 E N 0.888 121.059 120.200 -0.048 0.000 2.077 47 E HA -0.185 4.166 4.350 0.001 0.000 0.193 47 E C 1.913 178.533 176.600 0.034 0.000 0.989 47 E CA 1.180 57.580 56.400 0.001 0.000 0.800 47 E CB 0.155 29.863 29.700 0.014 0.000 0.746 47 E HN 0.032 nan 8.360 nan 0.000 0.452 48 V N 1.311 121.261 119.914 0.060 0.000 2.295 48 V HA -0.244 3.876 4.120 0.001 0.000 0.246 48 V C 2.093 178.247 176.094 0.100 0.000 1.049 48 V CA 2.244 64.610 62.300 0.111 0.000 1.024 48 V CB -0.528 31.404 31.823 0.183 0.000 0.648 48 V HN 0.291 nan 8.190 nan 0.000 0.447 49 E N -0.195 120.044 120.200 0.065 0.000 2.153 49 E HA -0.256 4.094 4.350 0.001 0.000 0.194 49 E C 2.214 178.828 176.600 0.025 0.000 0.988 49 E CA 1.301 57.727 56.400 0.044 0.000 0.811 49 E CB -0.088 29.621 29.700 0.015 0.000 0.746 49 E HN 0.554 nan 8.360 nan 0.000 0.466 50 K N 0.450 120.859 120.400 0.015 0.000 2.067 50 K HA -0.024 4.296 4.320 0.001 0.000 0.203 50 K C 1.571 178.180 176.600 0.016 0.000 1.048 50 K CA 1.013 57.305 56.287 0.008 0.000 0.954 50 K CB 0.298 32.797 32.500 -0.001 0.000 0.737 50 K HN -0.016 nan 8.250 nan 0.000 0.444 51 N N 0.082 118.803 118.700 0.034 0.000 2.322 51 N HA 0.061 4.802 4.740 0.001 0.000 0.181 51 N C 0.629 176.177 175.510 0.062 0.000 1.088 51 N CA 0.417 53.491 53.050 0.039 0.000 0.885 51 N CB 0.729 39.243 38.487 0.044 0.000 1.013 51 N HN 0.182 nan 8.380 nan 0.000 0.472 52 L N 0.964 122.245 121.223 0.097 0.000 2.965 52 L HA 0.219 4.560 4.340 0.001 0.000 0.254 52 L C 2.090 179.027 176.870 0.111 0.000 1.220 52 L CA -0.081 54.862 54.840 0.172 0.000 1.023 52 L CB 0.104 42.318 42.059 0.258 0.000 1.355 52 L HN 0.010 nan 8.230 nan 0.000 0.545 53 K N 0.642 121.058 120.400 0.027 0.000 2.103 53 K HA -0.220 4.100 4.320 0.001 0.000 0.207 53 K C 2.240 178.808 176.600 -0.052 0.000 1.048 53 K CA 2.063 58.345 56.287 -0.009 0.000 0.930 53 K CB -0.982 31.503 32.500 -0.024 0.000 0.716 53 K HN 0.533 nan 8.250 nan 0.000 0.444 54 S N -0.830 114.788 115.700 -0.136 0.000 2.428 54 S HA -0.103 4.368 4.470 0.001 0.000 0.230 54 S C 2.099 176.574 174.600 -0.208 0.000 1.014 54 S CA 1.240 59.309 58.200 -0.218 0.000 0.957 54 S CB -0.584 62.413 63.200 -0.338 0.000 0.784 54 S HN 0.688 nan 8.310 nan 0.000 0.499 55 Y N 1.392 121.723 120.300 0.052 0.000 2.314 55 Y HA 0.264 4.815 4.550 0.001 0.000 0.294 55 Y C 2.322 178.287 175.900 0.110 0.000 1.119 55 Y CA 0.446 58.610 58.100 0.106 0.000 1.179 55 Y CB -0.266 38.276 38.460 0.135 0.000 1.025 55 Y HN 0.178 nan 8.280 nan 0.000 0.541 56 L N -0.170 121.150 121.223 0.162 0.000 2.131 56 L HA -0.222 4.119 4.340 0.001 0.000 0.210 56 L C 1.471 178.083 176.870 -0.430 0.000 1.092 56 L CA 1.072 55.809 54.840 -0.172 0.000 0.759 56 L CB -0.389 41.634 42.059 -0.060 0.000 0.903 56 L HN 0.191 nan 8.230 nan 0.000 0.435 57 D N -0.178 120.121 120.400 -0.169 0.000 2.310 57 D HA -0.142 4.498 4.640 0.001 0.000 0.212 57 D C 1.474 177.727 176.300 -0.077 0.000 0.965 57 D CA 0.831 54.754 54.000 -0.128 0.000 0.879 57 D CB -0.129 40.630 40.800 -0.067 0.000 0.921 57 D HN 0.285 nan 8.370 nan 0.000 0.510 58 D N -0.530 119.867 120.400 -0.006 0.000 2.363 58 D HA 0.005 4.645 4.640 0.001 0.000 0.220 58 D C 0.513 176.955 176.300 0.236 0.000 0.994 58 D CA 0.259 54.341 54.000 0.136 0.000 0.890 58 D CB 0.157 41.114 40.800 0.261 0.000 0.906 58 D HN 0.317 nan 8.370 nan 0.000 0.530 59 F N -1.485 118.544 119.950 0.132 0.000 2.629 59 F HA 0.636 5.164 4.527 0.001 0.000 0.316 59 F C -0.772 175.136 175.800 0.180 0.000 1.081 59 F CA -1.474 56.609 58.000 0.139 0.000 0.954 59 F CB 1.314 40.388 39.000 0.124 0.000 1.337 59 F HN -0.309 nan 8.300 nan 0.000 0.474 60 H N 0.259 119.487 119.070 0.264 0.000 2.689 60 H HA 0.657 5.213 4.556 0.001 0.000 0.346 60 H C -1.555 173.901 175.328 0.214 0.000 1.037 60 H CA -0.826 55.306 56.048 0.139 0.000 1.234 60 H CB 2.040 31.852 29.762 0.083 0.000 1.572 60 H HN 0.655 nan 8.280 nan 0.000 0.524 61 V N 6.501 126.388 119.914 -0.044 0.000 2.218 61 V HA 0.076 4.197 4.120 0.001 0.000 0.261 61 V C 1.070 177.136 176.094 -0.045 0.000 1.142 61 V CA -0.284 62.042 62.300 0.045 0.000 0.965 61 V CB 0.491 32.367 31.823 0.088 0.000 1.190 61 V HN 0.828 nan 8.190 nan 0.000 0.478 62 E N 2.580 122.806 120.200 0.043 0.000 2.478 62 E HA 0.032 4.383 4.350 0.001 0.000 0.194 62 E C 0.505 177.138 176.600 0.056 0.000 1.045 62 E CA 0.660 57.101 56.400 0.069 0.000 0.868 62 E CB 0.621 30.430 29.700 0.182 0.000 0.885 62 E HN 0.686 nan 8.360 nan 0.000 0.505 63 S N -0.808 114.924 115.700 0.053 0.000 2.596 63 S HA 0.410 4.881 4.470 0.001 0.000 0.270 63 S C 0.802 175.436 174.600 0.057 0.000 1.155 63 S CA -0.791 57.438 58.200 0.048 0.000 0.827 63 S CB 0.455 63.682 63.200 0.045 0.000 1.130 63 S HN -0.072 nan 8.310 nan 0.000 0.467 64 I N 1.278 121.885 120.570 0.062 0.000 2.286 64 I HA -0.124 4.046 4.170 0.001 0.000 0.248 64 I C 1.754 177.912 176.117 0.068 0.000 1.115 64 I CA 1.465 62.824 61.300 0.098 0.000 1.392 64 I CB -1.308 36.750 38.000 0.096 0.000 1.065 64 I HN 0.712 nan 8.210 nan 0.000 0.418 65 D N 0.704 121.124 120.400 0.033 0.000 2.123 65 D HA -0.144 4.497 4.640 0.001 0.000 0.196 65 D C 2.173 178.458 176.300 -0.026 0.000 0.992 65 D CA 1.595 55.594 54.000 -0.002 0.000 0.833 65 D CB -0.220 40.583 40.800 0.005 0.000 0.954 65 D HN 0.246 nan 8.370 nan 0.000 0.455 66 T N 0.597 115.154 114.554 0.006 0.000 2.746 66 T HA -0.104 4.247 4.350 0.001 0.000 0.267 66 T C 1.992 176.685 174.700 -0.011 0.000 1.039 66 T CA 1.446 63.551 62.100 0.008 0.000 1.142 66 T CB -0.296 68.604 68.868 0.053 0.000 0.866 66 T HN 0.194 nan 8.240 nan 0.000 0.444 67 A N 1.778 124.610 122.820 0.020 0.000 1.883 67 A HA -0.173 4.148 4.320 0.001 0.000 0.217 67 A C 2.290 179.764 177.584 -0.182 0.000 1.186 67 A CA 2.004 54.068 52.037 0.044 0.000 0.624 67 A CB -0.631 18.486 19.000 0.196 0.000 0.822 67 A HN 0.444 nan 8.150 nan 0.000 0.444 68 R N -0.347 119.900 120.500 -0.423 0.000 2.081 68 R HA -0.086 4.255 4.340 0.001 0.000 0.235 68 R C 1.988 178.056 176.300 -0.386 0.000 1.131 68 R CA 1.767 57.343 56.100 -0.874 0.000 0.960 68 R CB -0.408 29.534 30.300 -0.597 0.000 0.856 68 R HN 0.550 nan 8.270 nan 0.000 0.436 69 I N 0.566 121.015 120.570 -0.201 0.000 2.179 69 I HA -0.306 3.864 4.170 0.001 0.000 0.242 69 I C 2.264 178.319 176.117 -0.104 0.000 1.088 69 I CA 1.361 62.590 61.300 -0.119 0.000 1.357 69 I CB -0.197 37.755 38.000 -0.079 0.000 1.051 69 I HN 0.224 nan 8.210 nan 0.000 0.409 70 I N -0.149 120.363 120.570 -0.097 0.000 2.179 70 I HA -0.318 3.853 4.170 0.001 0.000 0.242 70 I C 2.493 178.621 176.117 0.018 0.000 1.088 70 I CA 1.415 62.648 61.300 -0.111 0.000 1.357 70 I CB -0.397 37.482 38.000 -0.202 0.000 1.051 70 I HN 0.133 nan 8.210 nan 0.000 0.409 71 F N 1.860 121.770 119.950 -0.066 0.000 2.065 71 F HA -0.320 4.208 4.527 0.001 0.000 0.298 71 F C 2.349 178.091 175.800 -0.096 0.000 1.112 71 F CA 2.165 60.192 58.000 0.045 0.000 1.212 71 F CB -0.652 38.322 39.000 -0.043 0.000 0.975 71 F HN 0.087 nan 8.300 nan 0.000 0.476 72 N N -0.453 118.185 118.700 -0.103 0.000 2.120 72 N HA -0.222 4.518 4.740 0.001 0.000 0.188 72 N C 1.884 177.278 175.510 -0.193 0.000 1.024 72 N CA 1.279 54.232 53.050 -0.163 0.000 0.852 72 N CB -0.109 38.361 38.487 -0.028 0.000 1.003 72 N HN 0.525 nan 8.380 nan 0.000 0.424 73 Q N 0.211 119.917 119.800 -0.158 0.000 2.050 73 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 73 Q C 1.008 176.883 176.000 -0.210 0.000 0.980 73 Q CA 0.798 56.511 55.803 -0.151 0.000 0.840 73 Q CB 0.089 28.746 28.738 -0.136 0.000 0.898 73 Q HN 0.164 nan 8.270 nan 0.000 0.424 77 K N 1.432 121.791 120.400 -0.069 0.000 2.026 77 K HA -0.079 4.241 4.320 0.001 0.000 0.208 77 K C 2.071 178.615 176.600 -0.093 0.000 1.048 77 K CA 2.400 58.633 56.287 -0.089 0.000 0.929 77 K CB -0.211 32.206 32.500 -0.139 0.000 0.713 77 K HN 0.477 nan 8.250 nan 0.000 0.439 78 E N -1.102 119.025 120.200 -0.122 0.000 2.070 78 E HA -0.189 4.162 4.350 0.001 0.000 0.197 78 E C 0.969 177.410 176.600 -0.264 0.000 1.004 78 E CA 1.445 57.718 56.400 -0.213 0.000 0.805 78 E CB -0.152 29.390 29.700 -0.263 0.000 0.744 78 E HN 0.401 nan 8.360 nan 0.000 0.451 79 F N 0.828 120.739 119.950 -0.065 0.000 2.693 79 F HA 0.134 4.662 4.527 0.001 0.000 0.303 79 F C 1.690 177.466 175.800 -0.040 0.000 1.097 79 F CA 0.436 58.417 58.000 -0.031 0.000 1.330 79 F CB 0.198 39.233 39.000 0.057 0.000 1.067 79 F HN 0.158 nan 8.300 nan 0.000 0.565 80 E N 0.248 120.486 120.200 0.064 0.000 2.265 80 E HA -0.223 4.128 4.350 0.001 0.000 0.196 80 E C 1.147 177.745 176.600 -0.003 0.000 0.996 80 E CA 1.520 57.935 56.400 0.025 0.000 0.832 80 E CB -0.500 29.196 29.700 -0.008 0.000 0.756 80 E HN 0.409 nan 8.360 nan 0.000 0.491 81 D N 0.176 120.558 120.400 -0.030 0.000 2.349 81 D HA 0.031 4.671 4.640 0.001 0.000 0.224 81 D C 1.447 177.731 176.300 -0.026 0.000 1.029 81 D CA 0.690 54.667 54.000 -0.039 0.000 0.879 81 D CB 0.052 40.813 40.800 -0.065 0.000 0.906 81 D HN 0.361 nan 8.370 nan 0.000 0.528 82 G N 0.207 109.006 108.800 -0.001 0.000 2.162 82 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 82 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 82 G C 0.176 175.069 174.900 -0.011 0.000 0.976 82 G CA 0.303 45.409 45.100 0.010 0.000 0.655 82 G HN 0.458 nan 8.290 nan 0.000 0.533 83 I N 0.674 121.213 120.570 -0.051 0.000 2.440 83 I HA 0.582 4.752 4.170 0.001 0.000 0.294 83 I C 0.580 176.599 176.117 -0.164 0.000 0.995 83 I CA -0.708 60.533 61.300 -0.098 0.000 1.306 83 I CB 1.229 39.162 38.000 -0.111 0.000 1.407 83 I HN 0.003 nan 8.210 nan 0.000 0.501 84 I N 5.281 125.673 120.570 -0.297 0.000 2.582 84 I HA 0.402 4.573 4.170 0.001 0.000 0.292 84 I C -0.951 174.674 176.117 -0.820 0.000 1.066 84 I CA -0.551 60.386 61.300 -0.606 0.000 1.053 84 I CB 2.035 39.417 38.000 -1.029 0.000 1.241 84 I HN 0.692 nan 8.210 nan 0.000 0.421 85 N N 2.031 120.280 118.700 -0.752 0.000 2.934 85 N HA 0.307 5.047 4.740 0.001 0.000 0.253 85 N C -0.479 174.815 175.510 -0.359 0.000 1.466 85 N CA -1.006 51.706 53.050 -0.565 0.000 0.858 85 N CB 0.526 38.951 38.487 -0.104 0.000 1.459 85 N HN 0.571 nan 8.380 nan 0.000 0.532 86 W N -0.487 120.899 121.300 0.142 0.000 2.374 86 W HA 0.098 4.758 4.660 0.001 0.000 0.288 86 W C 2.214 179.012 176.519 0.465 0.000 1.218 86 W CA 0.966 58.544 57.345 0.388 0.000 1.245 86 W CB -0.256 29.516 29.460 0.519 0.000 1.126 86 W HN 0.820 nan 8.180 nan 0.000 0.545 87 G N 0.603 109.750 108.800 0.578 0.000 2.440 87 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 87 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 87 G C 1.496 176.558 174.900 0.270 0.000 1.154 87 G CA 0.946 46.310 45.100 0.440 0.000 0.767 87 G HN 0.203 nan 8.290 nan 0.000 0.552 88 R N -0.202 120.382 120.500 0.140 0.000 2.092 88 R HA 0.086 4.427 4.340 0.001 0.000 0.231 88 R C 2.593 179.082 176.300 0.315 0.000 1.119 88 R CA 0.969 57.108 56.100 0.066 0.000 0.970 88 R CB -0.377 29.797 30.300 -0.210 0.000 0.864 88 R HN 0.379 nan 8.270 nan 0.000 0.440 89 I N 0.275 121.052 120.570 0.346 0.000 2.226 89 I HA -0.282 3.889 4.170 0.001 0.000 0.245 89 I C 2.234 178.680 176.117 0.549 0.000 1.100 89 I CA 1.161 62.729 61.300 0.447 0.000 1.374 89 I CB -0.279 38.006 38.000 0.476 0.000 1.057 89 I HN -0.020 nan 8.210 nan 0.000 0.413 90 V N 1.107 121.340 119.914 0.531 0.000 2.282 90 V HA -0.334 3.787 4.120 0.001 0.000 0.249 90 V C 2.701 178.992 176.094 0.329 0.000 1.057 90 V CA 2.653 65.200 62.300 0.411 0.000 1.032 90 V CB -1.281 30.675 31.823 0.222 0.000 0.645 90 V HN 0.671 nan 8.190 nan 0.000 0.447 91 T N -1.687 113.029 114.554 0.271 0.000 2.881 91 T HA -0.102 4.249 4.350 0.001 0.000 0.270 91 T C 1.738 176.603 174.700 0.275 0.000 1.068 91 T CA 1.491 63.725 62.100 0.223 0.000 1.131 91 T CB -0.504 68.440 68.868 0.127 0.000 0.871 91 T HN 0.429 nan 8.240 nan 0.000 0.479 92 I N 0.017 120.763 120.570 0.293 0.000 2.179 92 I HA -0.056 4.114 4.170 0.001 0.000 0.242 92 I C 2.270 178.545 176.117 0.262 0.000 1.088 92 I CA 1.517 62.961 61.300 0.239 0.000 1.357 92 I CB -0.510 37.572 38.000 0.137 0.000 1.051 92 I HN 0.136 nan 8.210 nan 0.000 0.409 93 F N 0.992 121.060 119.950 0.198 0.000 2.102 93 F HA -0.240 4.287 4.527 0.001 0.000 0.298 93 F C 2.671 178.523 175.800 0.086 0.000 1.105 93 F CA 1.474 59.506 58.000 0.053 0.000 1.239 93 F CB -0.732 38.111 39.000 -0.262 0.000 0.991 93 F HN 0.006 nan 8.300 nan 0.000 0.474 94 A N -0.385 122.599 122.820 0.273 0.000 1.877 94 A HA -0.240 4.080 4.320 0.001 0.000 0.216 94 A C 2.043 179.871 177.584 0.407 0.000 1.186 94 A CA 1.538 53.758 52.037 0.305 0.000 0.620 94 A CB -1.297 17.839 19.000 0.228 0.000 0.822 94 A HN 0.395 nan 8.150 nan 0.000 0.443 95 F N 1.147 121.255 119.950 0.263 0.000 2.259 95 F HA 0.069 4.597 4.527 0.001 0.000 0.298 95 F C 2.284 178.307 175.800 0.371 0.000 1.088 95 F CA 0.876 59.043 58.000 0.278 0.000 1.358 95 F CB -0.662 38.463 39.000 0.208 0.000 1.040 95 F HN 0.203 nan 8.300 nan 0.000 0.505 96 G N -0.219 108.817 108.800 0.394 0.000 2.440 96 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 96 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 96 G C 1.987 176.950 174.900 0.105 0.000 1.154 96 G CA 0.750 45.946 45.100 0.161 0.000 0.767 96 G HN 0.567 nan 8.290 nan 0.000 0.552 97 G N 0.381 109.349 108.800 0.280 0.000 2.418 97 G HA2 -0.144 3.817 3.960 0.001 0.000 0.217 97 G HA3 -0.144 3.817 3.960 0.001 0.000 0.217 97 G C 1.798 176.774 174.900 0.127 0.000 1.158 97 G CA 1.220 46.475 45.100 0.259 0.000 0.771 97 G HN 0.324 nan 8.290 nan 0.000 0.545 98 V N 0.933 120.903 119.914 0.093 0.000 2.287 98 V HA -0.171 3.950 4.120 0.001 0.000 0.248 98 V C 2.918 178.966 176.094 -0.076 0.000 1.053 98 V CA 1.635 63.942 62.300 0.012 0.000 1.027 98 V CB -0.483 31.361 31.823 0.035 0.000 0.646 98 V HN 0.341 nan 8.190 nan 0.000 0.447 99 L N -0.963 120.129 121.223 -0.219 0.000 2.093 99 L HA -0.166 4.174 4.340 0.001 0.000 0.208 99 L C 2.441 179.304 176.870 -0.012 0.000 1.085 99 L CA 1.179 55.948 54.840 -0.120 0.000 0.755 99 L CB -0.507 41.467 42.059 -0.143 0.000 0.904 99 L HN 0.358 nan 8.230 nan 0.000 0.435 100 L N 0.110 121.327 121.223 -0.010 0.000 2.017 100 L HA -0.225 4.116 4.340 0.001 0.000 0.208 100 L C 2.461 179.337 176.870 0.010 0.000 1.073 100 L CA 1.851 56.696 54.840 0.008 0.000 0.745 100 L CB -0.503 41.562 42.059 0.011 0.000 0.894 100 L HN 0.078 nan 8.230 nan 0.000 0.432 101 K N -0.591 119.816 120.400 0.012 0.000 2.063 101 K HA -0.193 4.127 4.320 0.001 0.000 0.208 101 K C 2.208 178.804 176.600 -0.007 0.000 1.048 101 K CA 1.589 57.881 56.287 0.008 0.000 0.928 101 K CB -0.172 32.343 32.500 0.025 0.000 0.713 101 K HN 0.308 nan 8.250 nan 0.000 0.442 102 K N 0.682 121.075 120.400 -0.011 0.000 2.057 102 K HA -0.152 4.169 4.320 0.001 0.000 0.207 102 K C 2.160 178.730 176.600 -0.050 0.000 1.049 102 K CA 0.983 57.248 56.287 -0.037 0.000 0.931 102 K CB -0.191 32.297 32.500 -0.020 0.000 0.714 102 K HN 0.028 nan 8.250 nan 0.000 0.440 103 L N 1.804 123.019 121.223 -0.014 0.000 2.046 103 L HA -0.183 4.157 4.340 0.001 0.000 0.208 103 L C 1.858 178.718 176.870 -0.016 0.000 1.077 103 L CA 1.829 56.663 54.840 -0.010 0.000 0.747 103 L CB -0.283 41.792 42.059 0.028 0.000 0.896 103 L HN -0.052 nan 8.230 nan 0.000 0.432 104 K N -0.136 120.260 120.400 -0.006 0.000 2.103 104 K HA -0.196 4.124 4.320 0.001 0.000 0.207 104 K C 2.313 178.905 176.600 -0.013 0.000 1.048 104 K CA 1.992 58.277 56.287 -0.003 0.000 0.930 104 K CB -1.085 31.415 32.500 0.001 0.000 0.716 104 K HN 0.651 nan 8.250 nan 0.000 0.444 105 Q N 1.094 120.878 119.800 -0.027 0.000 2.137 105 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 105 Q C 1.663 177.637 176.000 -0.043 0.000 0.960 105 Q CA 1.639 57.425 55.803 -0.028 0.000 0.847 105 Q CB -0.316 28.403 28.738 -0.032 0.000 0.915 105 Q HN 0.641 nan 8.270 nan 0.000 0.448 106 E N -0.625 119.510 120.200 -0.107 0.000 2.473 106 E HA 0.109 4.460 4.350 0.001 0.000 0.204 106 E C 0.559 177.097 176.600 -0.104 0.000 0.994 106 E CA -0.333 55.937 56.400 -0.217 0.000 0.945 106 E CB 0.570 29.888 29.700 -0.637 0.000 0.990 106 E HN 0.686 nan 8.360 nan 0.000 0.493 107 Q N 1.367 121.139 119.800 -0.046 0.000 2.330 107 Q HA -0.022 4.319 4.340 0.001 0.000 0.279 107 Q C 0.866 176.883 176.000 0.028 0.000 1.024 107 Q CA -0.233 55.570 55.803 0.000 0.000 0.900 107 Q CB 0.605 29.348 28.738 0.009 0.000 1.221 107 Q HN 0.099 nan 8.270 nan 0.000 0.396 108 I N 2.416 123.012 120.570 0.044 0.000 2.206 108 I HA -0.034 4.137 4.170 0.001 0.000 0.239 108 I C 0.966 177.103 176.117 0.033 0.000 1.078 108 I CA 0.919 62.248 61.300 0.048 0.000 1.367 108 I CB -1.780 36.253 38.000 0.055 0.000 1.078 108 I HN 0.673 nan 8.210 nan 0.000 0.413 109 A N 1.822 124.659 122.820 0.029 0.000 2.425 109 A HA 0.327 4.647 4.320 0.001 0.000 0.249 109 A C 0.239 177.834 177.584 0.018 0.000 1.084 109 A CA -0.356 51.694 52.037 0.022 0.000 0.781 109 A CB -0.153 18.859 19.000 0.020 0.000 1.019 109 A HN 0.310 nan 8.150 nan 0.000 0.490 110 L N 1.791 123.023 121.223 0.015 0.000 2.540 110 L HA 0.125 4.466 4.340 0.001 0.000 0.276 110 L C -0.014 176.862 176.870 0.010 0.000 1.212 110 L CA 0.479 55.326 54.840 0.012 0.000 0.893 110 L CB 0.174 42.239 42.059 0.010 0.000 1.138 110 L HN 0.739 nan 8.230 nan 0.000 0.491 111 D N 2.428 122.834 120.400 0.011 0.000 2.584 111 D HA 0.178 4.819 4.640 0.001 0.000 0.238 111 D C 0.507 176.812 176.300 0.009 0.000 1.302 111 D CA -0.264 53.739 54.000 0.005 0.000 0.884 111 D CB 1.229 42.032 40.800 0.006 0.000 1.456 111 D HN 0.248 nan 8.370 nan 0.000 0.528 112 V N 1.878 121.798 119.914 0.010 0.000 2.720 112 V HA -0.122 3.999 4.120 0.001 0.000 0.256 112 V C 1.782 177.887 176.094 0.020 0.000 1.082 112 V CA 2.311 64.627 62.300 0.026 0.000 1.101 112 V CB -0.316 31.521 31.823 0.024 0.000 0.693 112 V HN 0.466 nan 8.190 nan 0.000 0.479 113 S N -0.542 115.134 115.700 -0.040 0.000 2.605 113 S HA 0.436 4.906 4.470 0.001 0.000 0.217 113 S C 1.891 176.384 174.600 -0.177 0.000 0.958 113 S CA 0.993 59.105 58.200 -0.147 0.000 0.919 113 S CB 0.105 63.224 63.200 -0.135 0.000 0.780 113 S HN 1.172 nan 8.310 nan 0.000 0.507 114 A N 1.959 124.743 122.820 -0.060 0.000 1.917 114 A HA -0.123 4.198 4.320 0.001 0.000 0.219 114 A C 1.949 179.496 177.584 -0.062 0.000 1.182 114 A CA 1.803 53.819 52.037 -0.035 0.000 0.633 114 A CB -1.427 17.585 19.000 0.020 0.000 0.819 114 A HN 1.044 nan 8.150 nan 0.000 0.448 115 Y N -0.115 120.148 120.300 -0.062 0.000 2.352 115 Y HA -0.013 4.537 4.550 0.001 0.000 0.292 115 Y C 1.838 177.681 175.900 -0.095 0.000 1.136 115 Y CA 1.486 59.535 58.100 -0.086 0.000 1.227 115 Y CB -0.429 37.990 38.460 -0.067 0.000 0.991 115 Y HN 0.232 nan 8.280 nan 0.000 0.545 116 K N 0.472 120.436 120.400 -0.728 0.000 2.103 116 K HA -0.134 4.186 4.320 0.001 0.000 0.204 116 K C 2.109 178.573 176.600 -0.225 0.000 1.052 116 K CA 1.765 57.761 56.287 -0.484 0.000 0.945 116 K CB -0.182 32.023 32.500 -0.493 0.000 0.722 116 K HN 0.486 nan 8.250 nan 0.000 0.443 117 Q N 0.355 120.027 119.800 -0.215 0.000 2.079 117 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 117 Q C 2.170 177.953 176.000 -0.360 0.000 0.974 117 Q CA 1.231 56.937 55.803 -0.162 0.000 0.840 117 Q CB -0.034 28.666 28.738 -0.064 0.000 0.898 117 Q HN 0.068 nan 8.270 nan 0.000 0.430 118 V N 1.196 120.819 119.914 -0.485 0.000 2.343 118 V HA -0.275 3.846 4.120 0.001 0.000 0.247 118 V C 2.489 178.058 176.094 -0.876 0.000 1.051 118 V CA 1.917 63.587 62.300 -1.051 0.000 1.036 118 V CB -0.901 30.582 31.823 -0.567 0.000 0.654 118 V HN 0.501 nan 8.190 nan 0.000 0.451 119 S N 0.017 115.512 115.700 -0.342 0.000 2.402 119 S HA -0.239 4.232 4.470 0.001 0.000 0.233 119 S C 2.029 176.578 174.600 -0.085 0.000 1.030 119 S CA 1.967 60.107 58.200 -0.099 0.000 1.003 119 S CB -0.601 62.656 63.200 0.095 0.000 0.813 119 S HN 0.531 nan 8.310 nan 0.000 0.477 120 S N 2.132 117.712 115.700 -0.200 0.000 2.355 120 S HA 0.038 4.508 4.470 0.001 0.000 0.222 120 S C 1.604 176.113 174.600 -0.152 0.000 1.031 120 S CA 1.464 59.506 58.200 -0.262 0.000 0.993 120 S CB -0.711 62.369 63.200 -0.200 0.000 0.859 120 S HN 0.869 nan 8.310 nan 0.000 0.453 121 F N 0.893 120.759 119.950 -0.139 0.000 2.325 121 F HA 0.128 4.655 4.527 0.001 0.000 0.299 121 F C 1.878 177.594 175.800 -0.139 0.000 1.090 121 F CA 0.139 58.067 58.000 -0.120 0.000 1.392 121 F CB -0.685 38.251 39.000 -0.107 0.000 1.053 121 F HN -0.085 nan 8.300 nan 0.000 0.521 122 V N 1.556 121.295 119.914 -0.292 0.000 2.295 122 V HA -0.260 3.861 4.120 0.001 0.000 0.246 122 V C 2.980 179.097 176.094 0.037 0.000 1.049 122 V CA 1.874 64.077 62.300 -0.162 0.000 1.024 122 V CB -1.250 30.394 31.823 -0.298 0.000 0.648 122 V HN 0.540 nan 8.190 nan 0.000 0.447 123 A N -0.357 122.461 122.820 -0.004 0.000 1.902 123 A HA -0.243 4.077 4.320 0.001 0.000 0.217 123 A C 2.152 179.771 177.584 0.058 0.000 1.181 123 A CA 1.887 53.946 52.037 0.036 0.000 0.623 123 A CB -0.497 18.521 19.000 0.030 0.000 0.818 123 A HN 0.623 nan 8.150 nan 0.000 0.443 124 E N -1.396 118.841 120.200 0.062 0.000 2.058 124 E HA -0.205 4.146 4.350 0.001 0.000 0.194 124 E C 1.768 178.426 176.600 0.096 0.000 0.997 124 E CA 1.416 57.859 56.400 0.071 0.000 0.801 124 E CB -0.296 29.459 29.700 0.092 0.000 0.746 124 E HN 0.688 nan 8.360 nan 0.000 0.450 125 F N 1.477 121.484 119.950 0.094 0.000 2.134 125 F HA -0.075 4.452 4.527 0.001 0.000 0.299 125 F C 1.207 176.970 175.800 -0.060 0.000 1.097 125 F CA 0.796 58.829 58.000 0.055 0.000 1.264 125 F CB 0.053 39.180 39.000 0.212 0.000 1.001 125 F HN -0.171 nan 8.300 nan 0.000 0.479 129 N N 0.327 118.735 118.700 -0.487 0.000 2.368 129 N HA 0.050 4.791 4.740 0.001 0.000 0.178 129 N C 0.733 176.034 175.510 -0.348 0.000 1.076 129 N CA 1.501 54.226 53.050 -0.542 0.000 0.889 129 N CB 0.874 38.708 38.487 -1.089 0.000 1.040 129 N HN 0.293 nan 8.380 nan 0.000 0.463 130 T N -4.072 110.331 114.554 -0.251 0.000 3.087 130 T HA 0.211 4.562 4.350 0.001 0.000 0.283 130 T C 1.656 176.368 174.700 0.020 0.000 0.956 130 T CA 0.177 62.212 62.100 -0.109 0.000 0.894 130 T CB 0.348 69.132 68.868 -0.140 0.000 1.160 130 T HN -0.013 nan 8.240 nan 0.000 0.532 131 G N 2.041 110.840 108.800 -0.002 0.000 2.446 131 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 131 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 131 G C 1.273 176.205 174.900 0.054 0.000 1.168 131 G CA 1.104 46.233 45.100 0.048 0.000 0.771 131 G HN 0.631 nan 8.290 nan 0.000 0.551 132 E N -0.814 119.410 120.200 0.041 0.000 2.072 132 E HA -0.167 4.183 4.350 0.001 0.000 0.191 132 E C 2.093 178.712 176.600 0.033 0.000 0.985 132 E CA 0.875 57.293 56.400 0.030 0.000 0.801 132 E CB -0.317 29.395 29.700 0.022 0.000 0.750 132 E HN 0.594 nan 8.360 nan 0.000 0.452 133 W N 1.192 122.418 121.300 -0.124 0.000 2.358 133 W HA -0.168 4.493 4.660 0.001 0.000 0.303 133 W C 1.866 178.245 176.519 -0.233 0.000 1.208 133 W CA 1.720 58.962 57.345 -0.172 0.000 1.274 133 W CB -0.191 29.149 29.460 -0.201 0.000 1.138 133 W HN 0.058 nan 8.180 nan 0.000 0.515 134 I N 0.667 121.289 120.570 0.088 0.000 2.151 134 I HA -0.398 3.773 4.170 0.001 0.000 0.243 134 I C 2.585 178.608 176.117 -0.157 0.000 1.080 134 I CA 1.814 63.050 61.300 -0.107 0.000 1.339 134 I CB -0.638 37.319 38.000 -0.071 0.000 1.039 134 I HN -0.016 nan 8.210 nan 0.000 0.409 135 R N 0.288 120.738 120.500 -0.083 0.000 2.096 135 R HA -0.183 4.158 4.340 0.001 0.000 0.235 135 R C 2.170 178.394 176.300 -0.127 0.000 1.127 135 R CA 1.264 57.329 56.100 -0.059 0.000 0.968 135 R CB -0.352 29.940 30.300 -0.014 0.000 0.861 135 R HN 0.524 nan 8.270 nan 0.000 0.440 136 Q N -0.120 119.545 119.800 -0.224 0.000 2.378 136 Q HA 0.031 4.372 4.340 0.001 0.000 0.205 136 Q C 0.559 176.327 176.000 -0.388 0.000 0.954 136 Q CA 0.572 56.210 55.803 -0.275 0.000 0.901 136 Q CB 0.331 28.885 28.738 -0.306 0.000 0.981 136 Q HN 0.302 nan 8.270 nan 0.000 0.483 137 N N -0.812 117.565 118.700 -0.540 0.000 2.401 137 N HA 0.132 4.872 4.740 0.001 0.000 0.264 137 N C 0.105 175.538 175.510 -0.128 0.000 1.238 137 N CA 0.590 53.302 53.050 -0.563 0.000 0.889 137 N CB 1.667 39.281 38.487 -1.455 0.000 1.196 137 N HN 0.309 nan 8.380 nan 0.000 0.511 138 G N 0.301 109.066 108.800 -0.058 0.000 2.176 138 G HA2 -0.212 3.749 3.960 0.001 0.000 0.232 138 G HA3 -0.212 3.749 3.960 0.001 0.000 0.232 138 G C 0.578 175.538 174.900 0.099 0.000 0.986 138 G CA 0.213 45.340 45.100 0.046 0.000 0.643 138 G HN 0.746 nan 8.290 nan 0.000 0.522 139 G N -1.288 107.575 108.800 0.105 0.000 2.697 139 G HA2 -0.171 3.790 3.960 0.001 0.000 0.240 139 G HA3 -0.171 3.790 3.960 0.001 0.000 0.240 139 G C 0.698 175.644 174.900 0.076 0.000 1.346 139 G CA 0.653 45.801 45.100 0.080 0.000 0.887 139 G HN 1.018 nan 8.290 nan 0.000 0.569 140 W N -0.402 121.065 121.300 0.278 0.000 2.436 140 W HA 0.268 4.928 4.660 0.001 0.000 0.284 140 W C 2.634 179.254 176.519 0.167 0.000 1.225 140 W CA 1.209 58.667 57.345 0.190 0.000 1.271 140 W CB -0.013 29.537 29.460 0.151 0.000 1.114 140 W HN 0.666 nan 8.180 nan 0.000 0.559 141 E N -0.148 120.249 120.200 0.330 0.000 2.045 141 E HA -0.111 4.240 4.350 0.001 0.000 0.190 141 E C 1.622 178.282 176.600 0.100 0.000 0.968 141 E CA 1.249 57.770 56.400 0.202 0.000 0.813 141 E CB -0.463 29.342 29.700 0.176 0.000 0.780 141 E HN -0.007 nan 8.360 nan 0.000 0.455 142 D N -0.542 119.910 120.400 0.087 0.000 2.317 142 D HA 0.021 4.662 4.640 0.001 0.000 0.211 142 D C 1.468 177.783 176.300 0.026 0.000 0.966 142 D CA 1.024 55.051 54.000 0.045 0.000 0.876 142 D CB 0.158 40.986 40.800 0.046 0.000 0.927 142 D HN 0.252 nan 8.370 nan 0.000 0.519 143 G N -0.201 108.622 108.800 0.039 0.000 2.765 143 G HA2 -0.058 3.902 3.960 0.001 0.000 0.218 143 G HA3 -0.058 3.902 3.960 0.001 0.000 0.218 143 G C 1.290 175.960 174.900 -0.384 0.000 1.271 143 G CA -0.205 44.929 45.100 0.057 0.000 0.865 143 G HN 0.206 nan 8.290 nan 0.000 0.604 144 F N 1.360 120.728 119.950 -0.969 0.000 2.051 144 F HA -0.014 4.513 4.527 0.001 0.000 0.296 144 F C 2.533 178.091 175.800 -0.403 0.000 1.122 144 F CA 1.590 58.867 58.000 -1.205 0.000 1.201 144 F CB -0.105 38.367 39.000 -0.880 0.000 0.978 144 F HN 0.064 nan 8.300 nan 0.000 0.472 145 I N 0.573 120.988 120.570 -0.258 0.000 2.208 145 I HA -0.339 3.832 4.170 0.001 0.000 0.245 145 I C 2.304 178.271 176.117 -0.249 0.000 1.097 145 I CA 1.594 62.751 61.300 -0.238 0.000 1.363 145 I CB -0.504 37.484 38.000 -0.019 0.000 1.051 145 I HN 0.163 nan 8.210 nan 0.000 0.413 146 K N 0.471 120.747 120.400 -0.208 0.000 2.097 146 K HA -0.222 4.098 4.320 0.001 0.000 0.205 146 K C 2.122 178.574 176.600 -0.247 0.000 1.050 146 K CA 1.073 57.259 56.287 -0.169 0.000 0.938 146 K CB -0.159 32.277 32.500 -0.106 0.000 0.718 146 K HN 0.043 nan 8.250 nan 0.000 0.442 147 K N 0.899 121.055 120.400 -0.406 0.000 2.032 147 K HA -0.127 4.193 4.320 0.001 0.000 0.209 147 K C 1.323 177.510 176.600 -0.688 0.000 1.048 147 K CA 1.678 57.610 56.287 -0.591 0.000 0.927 147 K CB -0.165 31.810 32.500 -0.876 0.000 0.712 147 K HN 0.095 nan 8.250 nan 0.000 0.441 148 F N -0.292 119.458 119.950 -0.333 0.000 2.678 148 F HA 0.298 4.825 4.527 0.001 0.000 0.305 148 F C 1.238 176.921 175.800 -0.194 0.000 1.090 148 F CA 0.062 57.902 58.000 -0.268 0.000 1.272 148 F CB 0.292 39.057 39.000 -0.392 0.000 1.060 148 F HN 0.083 nan 8.300 nan 0.000 0.576 149 E N 0.000 120.159 120.200 -0.069 0.000 2.725 149 E HA 0.000 4.351 4.350 0.001 0.000 0.291 149 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 149 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440