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 1pc6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLTFEIRS PAHQQNAIHA VQQILPDPTK PIVVTIQERN RSLDQNRKLW DATA SEQUENCE ACLGDVSRQV EWHGRWLDAE SWKCVFTAAL KQQDVVPNLA GNGFVVIGQS DATA SEQUENCE TSRMRVGEFA ELLELIQAFG TERGVKWSDE ARL 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 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.150 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.331 32.600 -0.448 0.000 1.302 2 K N 1.112 121.460 120.400 -0.087 0.000 3.258 2 K HA 0.085 4.405 4.320 0.000 0.000 0.166 2 K C -1.804 174.785 176.600 -0.018 0.000 1.376 2 K CA -0.233 56.035 56.287 -0.031 0.000 0.690 2 K CB 0.444 32.932 32.500 -0.020 0.000 1.095 2 K HN 0.476 nan 8.250 nan 0.000 0.437 3 K N 0.562 120.950 120.400 -0.021 0.000 2.334 3 K HA 0.405 4.725 4.320 0.000 0.000 0.265 3 K C -0.546 176.079 176.600 0.042 0.000 1.039 3 K CA -0.699 55.594 56.287 0.010 0.000 0.920 3 K CB 0.796 33.289 32.500 -0.013 0.000 1.160 3 K HN -0.095 nan 8.250 nan 0.000 0.451 4 L N 3.250 124.522 121.223 0.081 0.000 2.325 4 L HA 0.227 4.567 4.340 0.000 0.000 0.284 4 L C -0.139 176.824 176.870 0.156 0.000 1.089 4 L CA 0.487 55.369 54.840 0.070 0.000 0.836 4 L CB 0.752 42.883 42.059 0.120 0.000 1.184 4 L HN 0.730 nan 8.230 nan 0.000 0.444 5 T N 3.317 117.879 114.554 0.012 0.000 2.907 5 T HA 0.658 5.008 4.350 0.000 0.000 0.284 5 T C -0.532 174.147 174.700 -0.035 0.000 1.004 5 T CA -0.229 61.936 62.100 0.108 0.000 1.063 5 T CB 0.762 69.661 68.868 0.051 0.000 0.992 5 T HN 0.052 nan 8.240 nan 0.000 0.483 6 F N 0.883 120.823 119.950 -0.017 0.000 2.547 6 F HA 0.353 4.880 4.527 0.000 0.000 0.316 6 F C 0.468 176.219 175.800 -0.080 0.000 1.121 6 F CA -1.122 56.853 58.000 -0.041 0.000 0.911 6 F CB 1.740 40.728 39.000 -0.019 0.000 1.179 6 F HN 0.497 nan 8.300 nan 0.000 0.443 7 E N 4.333 124.532 120.200 -0.002 0.000 2.042 7 E HA 0.316 4.666 4.350 0.000 0.000 0.260 7 E C -0.366 176.109 176.600 -0.207 0.000 0.975 7 E CA -0.200 56.143 56.400 -0.095 0.000 0.799 7 E CB 0.982 30.599 29.700 -0.139 0.000 1.131 7 E HN 0.525 nan 8.360 nan 0.000 0.423 8 I N 4.054 124.590 120.570 -0.057 0.000 2.472 8 I HA -0.030 4.140 4.170 0.000 0.000 0.305 8 I C 1.447 177.577 176.117 0.021 0.000 1.196 8 I CA 0.419 61.716 61.300 -0.005 0.000 1.613 8 I CB -0.316 37.707 38.000 0.039 0.000 1.501 8 I HN 0.311 nan 8.210 nan 0.000 0.754 9 R N 2.303 122.827 120.500 0.040 0.000 2.146 9 R HA 0.078 4.418 4.340 0.000 0.000 0.206 9 R C 0.906 177.334 176.300 0.213 0.000 1.049 9 R CA 0.415 56.596 56.100 0.135 0.000 1.029 9 R CB 0.155 30.533 30.300 0.130 0.000 0.949 9 R HN 0.596 nan 8.270 nan 0.000 0.471 10 S N 0.071 115.998 115.700 0.378 0.000 2.621 10 S HA 0.360 4.830 4.470 0.000 0.000 0.302 10 S C -2.318 172.358 174.600 0.126 0.000 1.093 10 S CA -1.552 56.743 58.200 0.159 0.000 1.017 10 S CB 2.408 65.608 63.200 0.001 0.000 1.077 10 S HN -0.277 nan 8.310 nan 0.000 0.517 11 P HA 0.080 nan 4.420 nan 0.000 0.220 11 P C 1.372 178.701 177.300 0.049 0.000 1.148 11 P CA 1.385 64.515 63.100 0.050 0.000 0.803 11 P CB -0.110 31.606 31.700 0.026 0.000 0.782 12 A N -0.980 121.847 122.820 0.012 0.000 1.930 12 A HA -0.216 4.104 4.320 0.000 0.000 0.217 12 A C 2.064 179.684 177.584 0.060 0.000 1.175 12 A CA 1.300 53.337 52.037 0.000 0.000 0.627 12 A CB -1.563 17.392 19.000 -0.076 0.000 0.815 12 A HN 0.168 nan 8.150 nan 0.000 0.443 13 H N 0.348 119.462 119.070 0.072 0.000 2.289 13 H HA -0.192 4.364 4.556 0.000 0.000 0.296 13 H C 2.341 177.737 175.328 0.113 0.000 1.091 13 H CA 2.100 58.209 56.048 0.102 0.000 1.274 13 H CB -0.434 29.383 29.762 0.090 0.000 1.364 13 H HN 0.878 nan 8.280 nan 0.000 0.490 14 Q N 0.391 120.314 119.800 0.206 0.000 2.436 14 Q HA -0.111 4.230 4.340 0.000 0.000 0.209 14 Q C 2.008 178.045 176.000 0.062 0.000 0.965 14 Q CA 1.028 56.889 55.803 0.097 0.000 0.910 14 Q CB 0.050 28.820 28.738 0.053 0.000 0.980 14 Q HN 0.204 nan 8.270 nan 0.000 0.491 15 Q N 1.398 121.252 119.800 0.090 0.000 2.123 15 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 15 Q C 1.621 177.711 176.000 0.150 0.000 0.966 15 Q CA 1.788 57.631 55.803 0.067 0.000 0.845 15 Q CB -0.055 28.728 28.738 0.076 0.000 0.907 15 Q HN 0.582 nan 8.270 nan 0.000 0.439 16 N N -0.535 118.306 118.700 0.234 0.000 2.300 16 N HA -0.050 4.690 4.740 0.000 0.000 0.179 16 N C 1.399 177.057 175.510 0.246 0.000 1.016 16 N CA 1.291 54.538 53.050 0.330 0.000 0.876 16 N CB -0.266 38.400 38.487 0.298 0.000 0.979 16 N HN 0.263 nan 8.380 nan 0.000 0.432 17 A N 0.761 123.636 122.820 0.093 0.000 1.902 17 A HA -0.028 4.292 4.320 0.000 0.000 0.217 17 A C 2.236 179.710 177.584 -0.184 0.000 1.181 17 A CA 1.073 52.953 52.037 -0.261 0.000 0.623 17 A CB -0.779 18.041 19.000 -0.301 0.000 0.818 17 A HN 0.410 nan 8.150 nan 0.000 0.443 18 I N -1.197 119.322 120.570 -0.085 0.000 2.493 18 I HA -0.213 3.957 4.170 0.000 0.000 0.254 18 I C 2.418 178.480 176.117 -0.093 0.000 1.160 18 I CA 0.903 62.139 61.300 -0.106 0.000 1.445 18 I CB -0.473 37.453 38.000 -0.123 0.000 1.086 18 I HN 0.420 nan 8.210 nan 0.000 0.433 19 H N 0.777 119.837 119.070 -0.016 0.000 2.284 19 H HA -0.041 4.516 4.556 0.000 0.000 0.304 19 H C 2.397 177.730 175.328 0.008 0.000 1.069 19 H CA 1.660 57.714 56.048 0.010 0.000 1.327 19 H CB -0.213 29.575 29.762 0.043 0.000 1.387 19 H HN 0.299 nan 8.280 nan 0.000 0.498 20 A N 0.770 123.689 122.820 0.164 0.000 1.903 20 A HA -0.193 4.127 4.320 0.000 0.000 0.219 20 A C 2.840 180.442 177.584 0.030 0.000 1.191 20 A CA 2.443 54.546 52.037 0.109 0.000 0.638 20 A CB -1.030 18.047 19.000 0.128 0.000 0.823 20 A HN 0.234 nan 8.150 nan 0.000 0.451 21 V N -0.645 119.245 119.914 -0.040 0.000 2.307 21 V HA -0.297 3.823 4.120 0.000 0.000 0.245 21 V C 2.543 178.624 176.094 -0.021 0.000 1.045 21 V CA 2.128 64.399 62.300 -0.049 0.000 1.024 21 V CB -1.065 30.704 31.823 -0.089 0.000 0.651 21 V HN 0.633 nan 8.190 nan 0.000 0.449 22 Q N -0.390 119.398 119.800 -0.020 0.000 2.297 22 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 22 Q C 2.072 178.080 176.000 0.013 0.000 0.981 22 Q CA 1.151 56.946 55.803 -0.013 0.000 0.876 22 Q CB -0.092 28.627 28.738 -0.032 0.000 0.921 22 Q HN 0.564 nan 8.270 nan 0.000 0.446 23 Q N -0.287 119.534 119.800 0.035 0.000 2.403 23 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 23 Q C -0.029 175.988 176.000 0.029 0.000 0.932 23 Q CA 0.325 56.154 55.803 0.042 0.000 0.945 23 Q CB 0.373 29.150 28.738 0.065 0.000 1.045 23 Q HN 0.407 nan 8.270 nan 0.000 0.511 24 I N 2.399 122.980 120.570 0.018 0.000 2.352 24 I HA 0.119 4.289 4.170 0.000 0.000 0.290 24 I C 0.127 176.248 176.117 0.008 0.000 1.036 24 I CA -0.620 60.687 61.300 0.013 0.000 1.336 24 I CB 0.645 38.649 38.000 0.006 0.000 1.407 24 I HN -0.044 nan 8.210 nan 0.000 0.497 25 L N 6.913 128.141 121.223 0.008 0.000 2.264 25 L HA 0.621 4.961 4.340 0.000 0.000 0.287 25 L C -2.147 174.725 176.870 0.003 0.000 1.039 25 L CA -1.807 53.036 54.840 0.005 0.000 0.829 25 L CB 0.111 42.174 42.059 0.007 0.000 1.211 25 L HN 0.362 nan 8.230 nan 0.000 0.427 26 P HA 0.139 nan 4.420 nan 0.000 0.269 26 P C -1.237 176.062 177.300 -0.000 0.000 1.217 26 P CA 0.106 63.206 63.100 -0.001 0.000 0.783 26 P CB 1.166 32.864 31.700 -0.003 0.000 0.898 27 D N 0.959 121.359 120.400 -0.001 0.000 2.591 27 D HA 0.246 4.886 4.640 0.000 0.000 0.222 27 D C -2.136 174.163 176.300 -0.001 0.000 1.360 27 D CA -1.619 52.381 54.000 -0.001 0.000 0.967 27 D CB 0.981 41.781 40.800 0.000 0.000 1.456 27 D HN -0.056 nan 8.370 nan 0.000 0.588 28 P HA -0.157 nan 4.420 nan 0.000 0.219 28 P C 0.714 178.013 177.300 -0.002 0.000 1.144 28 P CA 1.319 64.418 63.100 -0.002 0.000 0.806 28 P CB 0.330 32.029 31.700 -0.002 0.000 0.771 29 T N -2.036 112.517 114.554 -0.001 0.000 2.896 29 T HA 0.074 4.424 4.350 0.000 0.000 0.238 29 T C 1.253 175.952 174.700 -0.002 0.000 1.045 29 T CA 1.075 63.174 62.100 -0.001 0.000 1.248 29 T CB -0.736 68.132 68.868 -0.001 0.000 0.955 29 T HN -0.008 nan 8.240 nan 0.000 0.416 30 K N 4.148 124.547 120.400 -0.001 0.000 2.231 30 K HA 0.469 4.789 4.320 0.000 0.000 0.255 30 K C -2.493 174.106 176.600 -0.002 0.000 1.108 30 K CA -2.068 54.218 56.287 -0.002 0.000 0.997 30 K CB -0.931 31.569 32.500 -0.001 0.000 1.549 30 K HN 0.407 nan 8.250 nan 0.000 0.419 31 P HA 0.442 nan 4.420 nan 0.000 0.276 31 P C -0.608 176.690 177.300 -0.003 0.000 1.252 31 P CA -0.479 62.619 63.100 -0.003 0.000 0.802 31 P CB 0.922 32.620 31.700 -0.005 0.000 1.035 32 I N 0.883 121.452 120.570 -0.002 0.000 2.439 32 I HA 0.210 4.380 4.170 0.000 0.000 0.283 32 I C -0.180 175.935 176.117 -0.004 0.000 1.023 32 I CA -1.105 60.194 61.300 -0.000 0.000 1.100 32 I CB 2.028 40.031 38.000 0.004 0.000 1.238 32 I HN -0.016 nan 8.210 nan 0.000 0.445 33 V N 7.256 127.167 119.914 -0.005 0.000 2.465 33 V HA 0.342 4.462 4.120 0.000 0.000 0.279 33 V C 0.206 176.297 176.094 -0.006 0.000 1.045 33 V CA -0.504 61.792 62.300 -0.007 0.000 0.938 33 V CB 1.836 33.654 31.823 -0.008 0.000 0.986 33 V HN 0.380 nan 8.190 nan 0.000 0.467 34 V N 4.183 124.088 119.914 -0.014 0.000 2.581 34 V HA 0.758 4.878 4.120 0.000 0.000 0.303 34 V C 0.124 176.205 176.094 -0.021 0.000 1.041 34 V CA -0.348 61.938 62.300 -0.023 0.000 0.907 34 V CB 2.172 33.968 31.823 -0.045 0.000 0.994 34 V HN 1.041 nan 8.190 nan 0.000 0.442 35 T N 2.394 116.938 114.554 -0.017 0.000 3.109 35 T HA 0.665 5.015 4.350 0.000 0.000 0.311 35 T C -0.905 173.788 174.700 -0.011 0.000 1.011 35 T CA -0.462 61.631 62.100 -0.011 0.000 1.026 35 T CB 0.818 69.685 68.868 -0.001 0.000 1.047 35 T HN 0.339 nan 8.240 nan 0.000 0.448 36 I N 3.817 124.377 120.570 -0.017 0.000 2.499 36 I HA 0.616 4.786 4.170 0.000 0.000 0.296 36 I C 0.052 176.166 176.117 -0.006 0.000 0.992 36 I CA -0.586 60.705 61.300 -0.015 0.000 1.297 36 I CB 1.486 39.472 38.000 -0.023 0.000 1.410 36 I HN 0.903 nan 8.210 nan 0.000 0.507 37 Q N 3.145 122.944 119.800 -0.001 0.000 2.849 37 Q HA 0.310 4.650 4.340 0.000 0.000 0.267 37 Q C -1.597 174.405 176.000 0.003 0.000 0.957 37 Q CA -0.939 54.864 55.803 0.001 0.000 0.856 37 Q CB 1.318 30.059 28.738 0.004 0.000 1.740 37 Q HN 0.615 nan 8.270 nan 0.000 0.441 38 E N 1.231 121.432 120.200 0.000 0.000 2.349 38 E HA 0.267 4.617 4.350 0.000 0.000 0.262 38 E C -0.538 176.061 176.600 -0.001 0.000 1.088 38 E CA -0.575 55.825 56.400 -0.000 0.000 0.899 38 E CB 1.008 30.707 29.700 -0.003 0.000 1.044 38 E HN 0.371 nan 8.360 nan 0.000 0.420 39 R N 2.310 122.809 120.500 -0.002 0.000 2.594 39 R HA 0.148 4.488 4.340 0.000 0.000 0.272 39 R C -0.062 176.231 176.300 -0.011 0.000 1.074 39 R CA 0.073 56.170 56.100 -0.005 0.000 1.105 39 R CB 0.335 30.632 30.300 -0.006 0.000 1.008 39 R HN 0.663 nan 8.270 nan 0.000 0.472 40 N N -0.348 118.342 118.700 -0.017 0.000 2.484 40 N HA 0.133 4.873 4.740 0.000 0.000 0.269 40 N C 0.482 175.968 175.510 -0.040 0.000 1.237 40 N CA -0.361 52.673 53.050 -0.027 0.000 0.838 40 N CB 1.116 39.587 38.487 -0.027 0.000 1.593 40 N HN 0.414 nan 8.380 nan 0.000 0.485 41 R N 1.155 121.624 120.500 -0.052 0.000 2.115 41 R HA -0.177 4.163 4.340 0.000 0.000 0.239 41 R C 2.324 178.558 176.300 -0.111 0.000 1.133 41 R CA 2.763 58.818 56.100 -0.075 0.000 0.935 41 R CB -1.833 28.419 30.300 -0.079 0.000 0.853 41 R HN 0.801 nan 8.270 nan 0.000 0.433 42 S N 0.327 115.954 115.700 -0.122 0.000 2.378 42 S HA -0.203 4.267 4.470 0.000 0.000 0.229 42 S C 2.092 176.617 174.600 -0.125 0.000 1.052 42 S CA 2.011 60.113 58.200 -0.164 0.000 1.084 42 S CB -0.447 62.685 63.200 -0.114 0.000 0.950 42 S HN 0.633 nan 8.310 nan 0.000 0.440 43 L N 0.701 121.889 121.223 -0.059 0.000 2.141 43 L HA -0.055 4.285 4.340 0.000 0.000 0.209 43 L C 1.555 178.425 176.870 -0.001 0.000 1.094 43 L CA 1.985 56.818 54.840 -0.012 0.000 0.763 43 L CB -0.454 41.606 42.059 0.003 0.000 0.908 43 L HN 0.183 nan 8.230 nan 0.000 0.437 44 D N -0.378 120.007 120.400 -0.025 0.000 2.312 44 D HA -0.139 4.501 4.640 0.000 0.000 0.211 44 D C 2.138 178.430 176.300 -0.014 0.000 0.964 44 D CA 0.788 54.780 54.000 -0.013 0.000 0.877 44 D CB 0.130 40.915 40.800 -0.025 0.000 0.924 44 D HN 0.567 nan 8.370 nan 0.000 0.515 45 Q N -0.025 119.736 119.800 -0.066 0.000 2.062 45 Q HA -0.037 4.303 4.340 0.000 0.000 0.196 45 Q C 1.640 177.693 176.000 0.087 0.000 0.967 45 Q CA 0.743 56.506 55.803 -0.066 0.000 0.832 45 Q CB -0.055 28.419 28.738 -0.440 0.000 0.899 45 Q HN 0.187 nan 8.270 nan 0.000 0.442 46 N N 0.426 119.177 118.700 0.086 0.000 2.289 46 N HA -0.094 4.646 4.740 0.000 0.000 0.184 46 N C 1.513 177.209 175.510 0.309 0.000 1.016 46 N CA 0.840 54.041 53.050 0.252 0.000 0.872 46 N CB 0.063 38.725 38.487 0.291 0.000 0.973 46 N HN 0.118 nan 8.380 nan 0.000 0.433 47 R N 0.457 121.070 120.500 0.189 0.000 2.066 47 R HA -0.038 4.302 4.340 0.000 0.000 0.232 47 R C 1.999 178.388 176.300 0.148 0.000 1.131 47 R CA 1.048 57.253 56.100 0.175 0.000 0.955 47 R CB -0.144 30.213 30.300 0.095 0.000 0.851 47 R HN 0.209 nan 8.270 nan 0.000 0.432 48 K N 0.840 121.291 120.400 0.086 0.000 2.097 48 K HA -0.135 4.186 4.320 0.000 0.000 0.205 48 K C 2.116 178.720 176.600 0.005 0.000 1.050 48 K CA 0.797 57.104 56.287 0.034 0.000 0.938 48 K CB -0.064 32.434 32.500 -0.005 0.000 0.718 48 K HN -0.011 nan 8.250 nan 0.000 0.442 49 L N 0.374 121.596 121.223 -0.002 0.000 1.955 49 L HA -0.148 4.192 4.340 0.000 0.000 0.213 49 L C 1.741 178.490 176.870 -0.202 0.000 1.072 49 L CA 1.944 56.674 54.840 -0.182 0.000 0.755 49 L CB -0.748 41.138 42.059 -0.288 0.000 0.888 49 L HN 0.301 nan 8.230 nan 0.000 0.432 50 W N -0.451 120.883 121.300 0.056 0.000 2.387 50 W HA -0.134 4.526 4.660 0.000 0.000 0.272 50 W C 2.468 179.022 176.519 0.057 0.000 1.224 50 W CA 1.073 58.453 57.345 0.060 0.000 1.210 50 W CB -0.520 28.979 29.460 0.065 0.000 1.125 50 W HN 0.364 nan 8.180 nan 0.000 0.572 51 A N -0.778 122.177 122.820 0.225 0.000 1.873 51 A HA -0.177 4.143 4.320 0.000 0.000 0.215 51 A C 1.873 179.558 177.584 0.168 0.000 1.186 51 A CA 1.686 53.825 52.037 0.171 0.000 0.616 51 A CB -1.279 17.792 19.000 0.118 0.000 0.823 51 A HN 0.323 nan 8.150 nan 0.000 0.442 52 C N -0.616 118.758 119.300 0.124 0.000 2.446 52 C HA -0.013 4.447 4.460 0.000 0.000 0.277 52 C C 2.629 177.712 174.990 0.156 0.000 1.275 52 C CA 0.883 60.028 59.018 0.212 0.000 1.727 52 C CB -1.513 26.234 27.740 0.011 0.000 2.010 52 C HN 0.613 nan 8.230 nan 0.000 0.486 53 L N 0.978 122.236 121.223 0.058 0.000 2.079 53 L HA -0.084 4.256 4.340 0.000 0.000 0.210 53 L C 2.790 179.752 176.870 0.153 0.000 1.081 53 L CA 1.747 56.634 54.840 0.078 0.000 0.752 53 L CB -1.129 40.985 42.059 0.091 0.000 0.896 53 L HN 0.524 nan 8.230 nan 0.000 0.433 54 G N -0.570 108.348 108.800 0.198 0.000 2.422 54 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 54 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 54 G C 1.192 176.161 174.900 0.114 0.000 1.146 54 G CA 0.721 45.929 45.100 0.181 0.000 0.769 54 G HN 0.296 nan 8.290 nan 0.000 0.547 55 D N 0.302 120.756 120.400 0.090 0.000 2.097 55 D HA -0.083 4.557 4.640 0.000 0.000 0.197 55 D C 2.802 179.058 176.300 -0.073 0.000 0.984 55 D CA 0.829 54.833 54.000 0.007 0.000 0.826 55 D CB -0.372 40.434 40.800 0.011 0.000 0.973 55 D HN 0.176 nan 8.370 nan 0.000 0.460 56 V N 0.948 120.791 119.914 -0.118 0.000 2.343 56 V HA -0.224 3.896 4.120 0.000 0.000 0.247 56 V C 2.645 178.610 176.094 -0.214 0.000 1.051 56 V CA 1.751 63.882 62.300 -0.282 0.000 1.036 56 V CB -0.503 31.037 31.823 -0.471 0.000 0.654 56 V HN 0.177 nan 8.190 nan 0.000 0.451 57 S N -0.033 115.638 115.700 -0.048 0.000 2.365 57 S HA -0.274 4.196 4.470 0.000 0.000 0.221 57 S C 2.176 177.017 174.600 0.401 0.000 1.037 57 S CA 1.975 60.370 58.200 0.325 0.000 1.060 57 S CB -0.286 63.123 63.200 0.348 0.000 0.974 57 S HN 0.563 nan 8.310 nan 0.000 0.427 58 R N 0.161 120.791 120.500 0.218 0.000 2.148 58 R HA 0.004 4.344 4.340 0.000 0.000 0.227 58 R C 2.557 178.954 176.300 0.163 0.000 1.103 58 R CA 1.515 57.690 56.100 0.125 0.000 0.983 58 R CB -0.159 30.160 30.300 0.032 0.000 0.874 58 R HN 0.615 nan 8.270 nan 0.000 0.451 59 Q N -0.534 119.396 119.800 0.215 0.000 2.394 59 Q HA 0.128 4.468 4.340 0.000 0.000 0.218 59 Q C -0.047 176.189 176.000 0.394 0.000 0.907 59 Q CA 0.246 56.186 55.803 0.229 0.000 0.919 59 Q CB 1.040 29.780 28.738 0.005 0.000 1.051 59 Q HN 0.013 nan 8.270 nan 0.000 0.538 60 V N 1.960 122.087 119.914 0.356 0.000 2.394 60 V HA 0.185 4.305 4.120 0.000 0.000 0.282 60 V C -0.268 175.964 176.094 0.230 0.000 1.031 60 V CA -0.587 61.883 62.300 0.283 0.000 0.881 60 V CB 1.490 33.445 31.823 0.219 0.000 0.982 60 V HN 0.138 nan 8.190 nan 0.000 0.451 61 E N 4.530 124.589 120.200 -0.234 0.000 2.259 61 E HA 0.161 4.511 4.350 0.000 0.000 0.281 61 E C -1.168 175.437 176.600 0.008 0.000 1.027 61 E CA -0.559 55.381 56.400 -0.767 0.000 0.838 61 E CB 1.017 30.103 29.700 -1.023 0.000 1.066 61 E HN 0.783 nan 8.360 nan 0.000 0.401 62 W N 7.087 128.242 121.300 -0.242 0.000 2.299 62 W HA 0.156 4.816 4.660 0.000 0.000 0.319 62 W C -0.604 175.888 176.519 -0.045 0.000 1.008 62 W CA -0.591 56.714 57.345 -0.067 0.000 1.384 62 W CB 0.406 29.759 29.460 -0.178 0.000 1.220 62 W HN 0.803 nan 8.180 nan 0.000 0.402 63 H N 3.152 121.969 119.070 -0.422 0.000 2.604 63 H HA -0.210 4.346 4.556 0.000 0.000 0.321 63 H C 1.318 176.496 175.328 -0.251 0.000 1.132 63 H CA 1.530 57.333 56.048 -0.410 0.000 1.129 63 H CB -1.382 28.039 29.762 -0.569 0.000 1.526 63 H HN 0.942 nan 8.280 nan 0.000 0.415 64 G N 0.049 108.744 108.800 -0.176 0.000 2.184 64 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 64 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 64 G C 0.373 175.201 174.900 -0.121 0.000 0.975 64 G CA 0.720 45.742 45.100 -0.130 0.000 0.642 64 G HN 0.606 nan 8.290 nan 0.000 0.536 65 R N -1.696 118.709 120.500 -0.158 0.000 2.892 65 R HA 0.622 4.962 4.340 0.000 0.000 0.265 65 R C -1.274 174.904 176.300 -0.204 0.000 1.025 65 R CA -0.889 55.160 56.100 -0.086 0.000 0.982 65 R CB 1.194 31.492 30.300 -0.003 0.000 1.185 65 R HN 0.131 nan 8.270 nan 0.000 0.484 66 W N 1.892 123.265 121.300 0.122 0.000 2.411 66 W HA 0.352 5.012 4.660 0.000 0.000 0.317 66 W C -0.964 175.628 176.519 0.121 0.000 1.030 66 W CA -0.591 56.854 57.345 0.166 0.000 1.239 66 W CB 1.023 30.570 29.460 0.145 0.000 1.304 66 W HN 0.093 nan 8.180 nan 0.000 0.437 67 L N 4.426 125.813 121.223 0.273 0.000 2.357 67 L HA 0.306 4.646 4.340 0.000 0.000 0.273 67 L C 0.659 177.705 176.870 0.294 0.000 1.080 67 L CA -0.541 54.343 54.840 0.073 0.000 0.803 67 L CB 0.247 42.016 42.059 -0.484 0.000 1.174 67 L HN 0.421 nan 8.230 nan 0.000 0.443 68 D N 1.147 121.683 120.400 0.226 0.000 2.433 68 D HA 0.244 4.884 4.640 0.000 0.000 0.255 68 D C 0.951 177.477 176.300 0.377 0.000 1.226 68 D CA -0.035 54.134 54.000 0.281 0.000 1.015 68 D CB 0.543 41.456 40.800 0.188 0.000 1.091 68 D HN 0.496 nan 8.370 nan 0.000 0.527 69 A N -0.008 123.042 122.820 0.384 0.000 1.940 69 A HA -0.244 4.076 4.320 0.000 0.000 0.219 69 A C 1.985 179.872 177.584 0.505 0.000 1.176 69 A CA 1.782 54.108 52.037 0.481 0.000 0.631 69 A CB -0.872 18.458 19.000 0.550 0.000 0.814 69 A HN 0.715 nan 8.150 nan 0.000 0.446 70 E N -0.340 120.123 120.200 0.438 0.000 2.072 70 E HA -0.109 4.241 4.350 0.000 0.000 0.191 70 E C 2.332 179.062 176.600 0.216 0.000 0.985 70 E CA 1.218 57.844 56.400 0.376 0.000 0.801 70 E CB -0.147 29.710 29.700 0.263 0.000 0.750 70 E HN 0.591 nan 8.360 nan 0.000 0.452 71 S N 0.295 116.081 115.700 0.145 0.000 2.356 71 S HA -0.158 4.312 4.470 0.000 0.000 0.223 71 S C 1.485 176.051 174.600 -0.057 0.000 1.032 71 S CA 0.964 59.163 58.200 -0.002 0.000 1.005 71 S CB -0.383 62.765 63.200 -0.087 0.000 0.867 71 S HN 0.391 nan 8.310 nan 0.000 0.449 72 W N 1.973 123.267 121.300 -0.011 0.000 2.350 72 W HA -0.063 4.597 4.660 0.000 0.000 0.289 72 W C 2.469 178.983 176.519 -0.009 0.000 1.215 72 W CA 0.973 58.254 57.345 -0.107 0.000 1.236 72 W CB -0.062 29.416 29.460 0.030 0.000 1.130 72 W HN 0.246 nan 8.180 nan 0.000 0.541 73 K N -0.453 120.108 120.400 0.268 0.000 2.026 73 K HA -0.219 4.101 4.320 0.000 0.000 0.208 73 K C 2.122 178.768 176.600 0.076 0.000 1.048 73 K CA 1.607 57.971 56.287 0.128 0.000 0.929 73 K CB -0.741 31.761 32.500 0.003 0.000 0.713 73 K HN 0.125 nan 8.250 nan 0.000 0.439 74 C N 0.303 119.627 119.300 0.039 0.000 2.429 74 C HA -0.068 4.392 4.460 0.000 0.000 0.277 74 C C 2.483 177.433 174.990 -0.067 0.000 1.262 74 C CA 0.769 59.782 59.018 -0.009 0.000 1.733 74 C CB -0.575 27.156 27.740 -0.015 0.000 2.010 74 C HN 0.361 nan 8.230 nan 0.000 0.483 75 V N -0.048 119.766 119.914 -0.167 0.000 2.515 75 V HA -0.136 3.984 4.120 0.000 0.000 0.250 75 V C 2.043 177.955 176.094 -0.304 0.000 1.058 75 V CA 1.944 64.055 62.300 -0.314 0.000 1.064 75 V CB -0.724 30.714 31.823 -0.642 0.000 0.675 75 V HN 0.454 nan 8.190 nan 0.000 0.461 76 F N 1.008 120.895 119.950 -0.105 0.000 2.179 76 F HA -0.096 4.431 4.527 0.000 0.000 0.292 76 F C 2.838 178.567 175.800 -0.119 0.000 1.089 76 F CA 1.660 59.580 58.000 -0.134 0.000 1.295 76 F CB -1.295 37.606 39.000 -0.165 0.000 1.041 76 F HN 0.270 nan 8.300 nan 0.000 0.487 77 T N -1.763 112.835 114.554 0.074 0.000 2.833 77 T HA -0.121 4.229 4.350 0.000 0.000 0.269 77 T C 2.062 176.762 174.700 0.001 0.000 1.054 77 T CA 1.026 63.126 62.100 0.000 0.000 1.135 77 T CB -0.740 68.112 68.868 -0.026 0.000 0.869 77 T HN 0.152 nan 8.240 nan 0.000 0.466 78 A N 1.225 124.041 122.820 -0.006 0.000 2.121 78 A HA 0.528 4.848 4.320 0.000 0.000 0.218 78 A C 2.637 180.218 177.584 -0.004 0.000 1.154 78 A CA 1.246 53.276 52.037 -0.013 0.000 0.679 78 A CB -1.016 17.966 19.000 -0.030 0.000 0.795 78 A HN 0.761 nan 8.150 nan 0.000 0.458 79 A N -0.741 122.082 122.820 0.006 0.000 2.119 79 A HA 0.255 4.575 4.320 0.000 0.000 0.216 79 A C 1.840 179.441 177.584 0.028 0.000 1.152 79 A CA 0.982 53.034 52.037 0.025 0.000 0.708 79 A CB -0.276 18.756 19.000 0.054 0.000 0.805 79 A HN 0.463 nan 8.150 nan 0.000 0.460 80 L N -2.109 119.125 121.223 0.018 0.000 2.609 80 L HA 0.293 4.633 4.340 0.000 0.000 0.230 80 L C 0.655 177.527 176.870 0.003 0.000 1.087 80 L CA 0.291 55.136 54.840 0.008 0.000 0.874 80 L CB 0.299 42.354 42.059 -0.007 0.000 1.114 80 L HN 0.251 nan 8.230 nan 0.000 0.488 81 K N 1.097 121.498 120.400 0.002 0.000 2.575 81 K HA 0.215 4.535 4.320 0.000 0.000 0.255 81 K C -1.009 175.592 176.600 0.002 0.000 0.953 81 K CA -0.560 55.728 56.287 0.002 0.000 0.840 81 K CB 1.399 33.900 32.500 0.001 0.000 1.303 81 K HN 0.008 nan 8.250 nan 0.000 0.438 82 Q N 2.684 122.486 119.800 0.002 0.000 2.428 82 Q HA 0.014 4.354 4.340 0.000 0.000 0.276 82 Q C -0.579 175.423 176.000 0.004 0.000 1.059 82 Q CA 0.099 55.903 55.803 0.001 0.000 0.923 82 Q CB 0.510 29.247 28.738 -0.003 0.000 1.283 82 Q HN 0.463 nan 8.270 nan 0.000 0.447 83 Q N 1.025 120.828 119.800 0.005 0.000 2.317 83 Q HA 0.216 4.556 4.340 0.000 0.000 0.229 83 Q C -1.013 174.996 176.000 0.015 0.000 0.984 83 Q CA -0.435 55.377 55.803 0.014 0.000 0.911 83 Q CB 0.858 29.609 28.738 0.021 0.000 1.217 83 Q HN 0.537 nan 8.270 nan 0.000 0.501 84 D N -0.249 120.165 120.400 0.024 0.000 2.332 84 D HA 0.493 5.133 4.640 0.000 0.000 0.252 84 D C -1.310 175.015 176.300 0.041 0.000 1.050 84 D CA -0.275 53.739 54.000 0.024 0.000 0.970 84 D CB 1.512 42.327 40.800 0.026 0.000 1.141 84 D HN 0.069 nan 8.370 nan 0.000 0.485 85 V N 1.560 121.494 119.914 0.033 0.000 2.569 85 V HA 0.468 4.588 4.120 0.000 0.000 0.301 85 V C -0.498 175.634 176.094 0.063 0.000 1.044 85 V CA -0.748 61.590 62.300 0.064 0.000 0.874 85 V CB 1.573 33.386 31.823 -0.017 0.000 1.002 85 V HN 0.458 nan 8.190 nan 0.000 0.424 86 V N 3.404 123.379 119.914 0.101 0.000 3.046 86 V HA 0.820 4.940 4.120 0.000 0.000 0.316 86 V C -2.839 173.326 176.094 0.117 0.000 1.104 86 V CA -2.978 59.370 62.300 0.080 0.000 1.006 86 V CB 2.104 33.961 31.823 0.057 0.000 1.058 86 V HN 0.635 nan 8.190 nan 0.000 0.440 87 P HA 0.186 nan 4.420 nan 0.000 0.269 87 P C -0.653 176.688 177.300 0.068 0.000 1.215 87 P CA -0.026 63.131 63.100 0.096 0.000 0.780 87 P CB 0.246 31.983 31.700 0.061 0.000 0.898 88 N N 2.675 121.406 118.700 0.052 0.000 2.445 88 N HA 0.069 4.809 4.740 0.000 0.000 0.264 88 N C 0.981 176.494 175.510 0.006 0.000 1.227 88 N CA -0.275 52.777 53.050 0.003 0.000 0.963 88 N CB 0.243 38.703 38.487 -0.044 0.000 1.188 88 N HN 0.252 nan 8.380 nan 0.000 0.491 89 L N 0.215 121.436 121.223 -0.003 0.000 2.081 89 L HA -0.217 4.123 4.340 0.000 0.000 0.212 89 L C 2.420 179.290 176.870 0.000 0.000 1.080 89 L CA 1.981 56.821 54.840 0.000 0.000 0.754 89 L CB -0.629 41.428 42.059 -0.004 0.000 0.893 89 L HN 0.787 nan 8.230 nan 0.000 0.433 90 A N -0.535 122.282 122.820 -0.005 0.000 2.067 90 A HA 0.039 4.359 4.320 0.000 0.000 0.219 90 A C 1.828 179.415 177.584 0.005 0.000 1.158 90 A CA 1.129 53.164 52.037 -0.003 0.000 0.661 90 A CB -0.680 18.314 19.000 -0.010 0.000 0.801 90 A HN 0.585 nan 8.150 nan 0.000 0.452 91 G N -0.235 108.572 108.800 0.011 0.000 2.147 91 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 91 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 91 G C 0.082 174.997 174.900 0.025 0.000 1.005 91 G CA 0.887 46.000 45.100 0.021 0.000 0.713 91 G HN 1.250 nan 8.290 nan 0.000 0.515 92 N N -0.900 117.813 118.700 0.022 0.000 2.241 92 N HA 0.526 5.266 4.740 0.000 0.000 0.238 92 N C 0.823 176.356 175.510 0.039 0.000 1.244 92 N CA 0.851 53.917 53.050 0.026 0.000 0.880 92 N CB 0.890 39.384 38.487 0.012 0.000 1.179 92 N HN 1.002 nan 8.380 nan 0.000 0.513 93 G N -0.531 108.302 108.800 0.055 0.000 2.604 93 G HA2 0.551 4.511 3.960 0.000 0.000 0.242 93 G HA3 0.551 4.511 3.960 0.000 0.000 0.242 93 G C -1.770 173.235 174.900 0.175 0.000 1.208 93 G CA -0.524 44.625 45.100 0.083 0.000 0.912 93 G HN 0.302 nan 8.290 nan 0.000 0.502 94 F N -1.690 118.258 119.950 -0.004 0.000 2.779 94 F HA 0.843 5.370 4.527 0.000 0.000 0.316 94 F C -1.218 174.580 175.800 -0.003 0.000 1.164 94 F CA -1.227 56.771 58.000 -0.003 0.000 0.924 94 F CB 1.710 40.708 39.000 -0.004 0.000 1.348 94 F HN 0.994 nan 8.300 nan 0.000 0.467 95 V N 1.957 121.946 119.914 0.125 0.000 2.888 95 V HA 0.835 4.955 4.120 0.000 0.000 0.309 95 V C -1.593 174.622 176.094 0.202 0.000 1.114 95 V CA -0.389 61.924 62.300 0.021 0.000 0.940 95 V CB 1.632 33.449 31.823 -0.010 0.000 1.021 95 V HN 1.637 nan 8.190 nan 0.000 0.426 96 V N 5.887 125.898 119.914 0.162 0.000 2.532 96 V HA 0.765 4.885 4.120 0.000 0.000 0.295 96 V C -0.543 175.599 176.094 0.079 0.000 1.041 96 V CA -0.368 62.025 62.300 0.155 0.000 0.926 96 V CB 1.449 33.373 31.823 0.169 0.000 0.992 96 V HN 0.848 nan 8.190 nan 0.000 0.457 97 I N 5.448 126.057 120.570 0.065 0.000 2.439 97 I HA 0.619 4.790 4.170 0.000 0.000 0.285 97 I C 0.847 176.986 176.117 0.038 0.000 1.021 97 I CA -0.382 60.946 61.300 0.046 0.000 1.091 97 I CB 1.614 39.640 38.000 0.044 0.000 1.242 97 I HN 0.882 nan 8.210 nan 0.000 0.439 98 G N 4.608 113.427 108.800 0.033 0.000 2.562 98 G HA2 0.374 4.334 3.960 0.000 0.000 0.275 98 G HA3 0.374 4.334 3.960 0.000 0.000 0.275 98 G C -0.340 174.576 174.900 0.027 0.000 1.196 98 G CA -0.421 44.694 45.100 0.025 0.000 0.908 98 G HN 0.459 nan 8.290 nan 0.000 0.524 99 Q N -0.155 119.657 119.800 0.020 0.000 2.373 99 Q HA 0.244 4.584 4.340 0.000 0.000 0.255 99 Q C 0.619 176.636 176.000 0.028 0.000 0.980 99 Q CA -0.101 55.715 55.803 0.022 0.000 0.882 99 Q CB 1.162 29.909 28.738 0.014 0.000 1.249 99 Q HN 0.610 nan 8.270 nan 0.000 0.438 100 S N -0.791 114.933 115.700 0.040 0.000 2.585 100 S HA 0.259 4.729 4.470 0.000 0.000 0.277 100 S C 1.023 175.659 174.600 0.060 0.000 1.241 100 S CA -0.189 58.045 58.200 0.056 0.000 1.041 100 S CB 1.143 64.384 63.200 0.069 0.000 0.987 100 S HN 0.658 nan 8.310 nan 0.000 0.512 101 T N -0.011 114.586 114.554 0.071 0.000 3.035 101 T HA -0.028 4.322 4.350 0.000 0.000 0.268 101 T C 1.636 176.453 174.700 0.195 0.000 1.109 101 T CA 0.938 63.095 62.100 0.095 0.000 1.119 101 T CB -0.609 68.292 68.868 0.055 0.000 0.900 101 T HN 0.471 nan 8.240 nan 0.000 0.503 102 S N 2.330 118.119 115.700 0.148 0.000 2.436 102 S HA -0.027 4.443 4.470 0.000 0.000 0.215 102 S C 1.295 175.958 174.600 0.104 0.000 1.047 102 S CA 0.969 59.245 58.200 0.127 0.000 1.086 102 S CB -0.328 62.931 63.200 0.099 0.000 1.072 102 S HN 0.421 nan 8.310 nan 0.000 0.411 103 R N 1.068 121.616 120.500 0.079 0.000 4.860 103 R HA 0.318 4.658 4.340 0.000 0.000 0.191 103 R C -0.260 176.084 176.300 0.073 0.000 1.936 103 R CA 0.177 56.314 56.100 0.063 0.000 1.609 103 R CB -0.590 29.738 30.300 0.046 0.000 1.392 103 R HN 0.352 nan 8.270 nan 0.000 0.844 104 M N 0.503 120.169 119.600 0.111 0.000 2.311 104 M HA 0.388 4.868 4.480 0.000 0.000 0.325 104 M C -0.587 175.799 176.300 0.143 0.000 1.061 104 M CA -0.663 54.720 55.300 0.139 0.000 0.957 104 M CB 1.327 34.051 32.600 0.207 0.000 1.646 104 M HN 0.165 nan 8.290 nan 0.000 0.434 105 R N 2.821 123.384 120.500 0.105 0.000 2.357 105 R HA 0.266 4.606 4.340 0.000 0.000 0.296 105 R C 1.052 177.411 176.300 0.098 0.000 1.052 105 R CA -0.526 55.617 56.100 0.072 0.000 0.988 105 R CB 1.092 31.418 30.300 0.043 0.000 1.025 105 R HN 0.700 nan 8.270 nan 0.000 0.469 106 V N 3.204 123.140 119.914 0.037 0.000 2.251 106 V HA -0.383 3.737 4.120 0.000 0.000 0.259 106 V C 2.321 178.465 176.094 0.084 0.000 1.078 106 V CA 2.548 64.864 62.300 0.026 0.000 1.072 106 V CB -0.908 30.898 31.823 -0.028 0.000 0.681 106 V HN 1.170 nan 8.190 nan 0.000 0.454 107 G N 0.047 108.878 108.800 0.051 0.000 2.491 107 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 107 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 107 G C 1.244 176.176 174.900 0.055 0.000 1.180 107 G CA 1.011 46.136 45.100 0.042 0.000 0.774 107 G HN 0.797 nan 8.290 nan 0.000 0.562 108 E N -0.812 119.426 120.200 0.064 0.000 2.494 108 E HA 0.156 4.506 4.350 0.000 0.000 0.193 108 E C 1.551 178.185 176.600 0.058 0.000 1.074 108 E CA -0.119 56.308 56.400 0.045 0.000 0.867 108 E CB -0.135 29.586 29.700 0.034 0.000 0.924 108 E HN 0.457 nan 8.360 nan 0.000 0.502 109 F N 0.881 120.804 119.950 -0.045 0.000 2.602 109 F HA 0.436 4.963 4.527 0.000 0.000 0.284 109 F C 2.153 177.905 175.800 -0.080 0.000 1.111 109 F CA 0.436 58.399 58.000 -0.062 0.000 1.405 109 F CB 0.292 39.259 39.000 -0.054 0.000 1.121 109 F HN 0.097 nan 8.300 nan 0.000 0.603 110 A N -0.316 122.613 122.820 0.182 0.000 2.067 110 A HA -0.092 4.228 4.320 0.000 0.000 0.217 110 A C 2.123 179.691 177.584 -0.027 0.000 1.156 110 A CA 1.360 53.445 52.037 0.079 0.000 0.683 110 A CB -0.724 18.307 19.000 0.051 0.000 0.808 110 A HN 0.499 nan 8.150 nan 0.000 0.455 111 E N -0.483 119.694 120.200 -0.039 0.000 2.107 111 E HA -0.145 4.205 4.350 0.000 0.000 0.191 111 E C 1.856 178.382 176.600 -0.123 0.000 0.982 111 E CA 1.043 57.405 56.400 -0.064 0.000 0.809 111 E CB -0.110 29.567 29.700 -0.040 0.000 0.756 111 E HN 0.471 nan 8.360 nan 0.000 0.459 112 L N 0.727 121.830 121.223 -0.200 0.000 2.027 112 L HA -0.140 4.200 4.340 0.000 0.000 0.206 112 L C 2.090 178.753 176.870 -0.345 0.000 1.074 112 L CA 1.283 55.950 54.840 -0.290 0.000 0.745 112 L CB -0.513 41.280 42.059 -0.443 0.000 0.898 112 L HN 0.182 nan 8.230 nan 0.000 0.433 113 L N 0.511 121.536 121.223 -0.330 0.000 2.127 113 L HA -0.162 4.178 4.340 0.000 0.000 0.211 113 L C 2.920 179.629 176.870 -0.269 0.000 1.089 113 L CA 2.191 56.852 54.840 -0.298 0.000 0.757 113 L CB -1.787 40.170 42.059 -0.169 0.000 0.899 113 L HN 0.537 nan 8.230 nan 0.000 0.434 114 E N -0.656 119.428 120.200 -0.192 0.000 2.047 114 E HA -0.209 4.141 4.350 0.000 0.000 0.191 114 E C 2.142 178.659 176.600 -0.140 0.000 0.987 114 E CA 1.434 57.744 56.400 -0.149 0.000 0.799 114 E CB -0.961 28.685 29.700 -0.091 0.000 0.752 114 E HN 0.338 nan 8.360 nan 0.000 0.449 115 L N 0.384 121.523 121.223 -0.139 0.000 2.012 115 L HA -0.085 4.255 4.340 0.000 0.000 0.210 115 L C 2.582 179.356 176.870 -0.160 0.000 1.073 115 L CA 1.889 56.681 54.840 -0.079 0.000 0.748 115 L CB -0.384 41.648 42.059 -0.046 0.000 0.891 115 L HN 0.477 nan 8.230 nan 0.000 0.431 116 I N -0.936 119.347 120.570 -0.478 0.000 2.127 116 I HA -0.375 3.796 4.170 0.000 0.000 0.241 116 I C 2.554 178.580 176.117 -0.152 0.000 1.075 116 I CA 1.662 62.556 61.300 -0.677 0.000 1.334 116 I CB -0.557 36.968 38.000 -0.791 0.000 1.040 116 I HN 0.395 nan 8.210 nan 0.000 0.405 117 Q N 0.660 120.282 119.800 -0.297 0.000 2.096 117 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 117 Q C 2.474 178.509 176.000 0.058 0.000 0.982 117 Q CA 1.784 57.351 55.803 -0.392 0.000 0.850 117 Q CB -0.349 28.065 28.738 -0.540 0.000 0.901 117 Q HN 0.611 nan 8.270 nan 0.000 0.422 118 A N 0.969 123.810 122.820 0.036 0.000 1.865 118 A HA -0.222 4.098 4.320 0.000 0.000 0.217 118 A C 1.904 179.612 177.584 0.207 0.000 1.191 118 A CA 1.479 53.580 52.037 0.107 0.000 0.623 118 A CB -0.956 18.091 19.000 0.078 0.000 0.826 118 A HN 0.455 nan 8.150 nan 0.000 0.444 119 F N 1.119 121.134 119.950 0.108 0.000 2.095 119 F HA -0.046 4.481 4.527 0.000 0.000 0.298 119 F C 2.305 178.183 175.800 0.130 0.000 1.104 119 F CA 1.835 59.923 58.000 0.146 0.000 1.232 119 F CB -0.709 38.443 39.000 0.254 0.000 0.987 119 F HN 0.193 nan 8.300 nan 0.000 0.475 120 G N -1.236 107.830 108.800 0.443 0.000 2.448 120 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 120 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 120 G C 1.615 176.513 174.900 -0.003 0.000 1.127 120 G CA 1.258 46.434 45.100 0.127 0.000 0.766 120 G HN 0.410 nan 8.290 nan 0.000 0.552 121 T N 1.142 115.861 114.554 0.276 0.000 2.732 121 T HA -0.065 4.285 4.350 0.000 0.000 0.261 121 T C 2.342 177.049 174.700 0.012 0.000 1.040 121 T CA 1.581 63.791 62.100 0.184 0.000 1.145 121 T CB -0.232 68.785 68.868 0.248 0.000 0.866 121 T HN 0.760 nan 8.240 nan 0.000 0.427 122 E N 1.303 121.489 120.200 -0.023 0.000 2.130 122 E HA -0.210 4.140 4.350 0.000 0.000 0.196 122 E C 1.891 178.414 176.600 -0.127 0.000 0.998 122 E CA 1.263 57.621 56.400 -0.070 0.000 0.806 122 E CB -0.284 29.364 29.700 -0.087 0.000 0.738 122 E HN 0.303 nan 8.360 nan 0.000 0.459 123 R N 0.316 120.684 120.500 -0.220 0.000 2.320 123 R HA 0.137 4.477 4.340 0.000 0.000 0.211 123 R C 0.610 176.805 176.300 -0.175 0.000 0.931 123 R CA 0.498 56.463 56.100 -0.226 0.000 1.071 123 R CB 0.216 30.303 30.300 -0.354 0.000 1.025 123 R HN 0.366 nan 8.270 nan 0.000 0.495 124 G N 1.110 109.822 108.800 -0.147 0.000 2.371 124 G HA2 -0.250 3.710 3.960 0.000 0.000 0.299 124 G HA3 -0.250 3.710 3.960 0.000 0.000 0.299 124 G C 0.054 174.810 174.900 -0.240 0.000 1.014 124 G CA 0.068 45.082 45.100 -0.144 0.000 1.097 124 G HN 0.149 nan 8.290 nan 0.000 0.512 125 V N 0.379 120.038 119.914 -0.425 0.000 2.834 125 V HA 0.317 4.437 4.120 0.000 0.000 0.301 125 V C 1.096 176.760 176.094 -0.718 0.000 1.066 125 V CA -0.140 61.778 62.300 -0.637 0.000 1.052 125 V CB 1.812 33.002 31.823 -1.054 0.000 1.021 125 V HN 0.437 nan 8.190 nan 0.000 0.480 126 K N 3.979 124.084 120.400 -0.493 0.000 2.244 126 K HA 0.185 4.505 4.320 0.000 0.000 0.263 126 K C -0.994 175.458 176.600 -0.247 0.000 1.103 126 K CA -0.449 55.659 56.287 -0.299 0.000 0.966 126 K CB 0.223 32.640 32.500 -0.140 0.000 1.429 126 K HN 0.629 nan 8.250 nan 0.000 0.434 127 W N 3.016 124.305 121.300 -0.017 0.000 2.264 127 W HA -0.032 4.628 4.660 0.000 0.000 0.331 127 W C 1.260 177.770 176.519 -0.015 0.000 1.364 127 W CA -0.554 56.779 57.345 -0.021 0.000 1.253 127 W CB 0.371 29.814 29.460 -0.028 0.000 1.215 127 W HN 0.497 nan 8.180 nan 0.000 0.561 128 S N 1.190 117.023 115.700 0.221 0.000 2.602 128 S HA 0.050 4.520 4.470 0.000 0.000 0.257 128 S C 0.714 175.381 174.600 0.111 0.000 1.250 128 S CA -0.003 58.269 58.200 0.120 0.000 0.986 128 S CB 0.654 63.908 63.200 0.089 0.000 1.040 128 S HN 0.563 nan 8.310 nan 0.000 0.562 129 D N 0.261 120.697 120.400 0.060 0.000 2.149 129 D HA -0.002 4.638 4.640 0.000 0.000 0.206 129 D C 1.835 178.151 176.300 0.027 0.000 0.967 129 D CA 1.073 55.096 54.000 0.038 0.000 0.848 129 D CB -0.564 40.245 40.800 0.015 0.000 0.998 129 D HN 0.747 nan 8.370 nan 0.000 0.474 130 E N 0.951 121.166 120.200 0.025 0.000 2.331 130 E HA -0.126 4.224 4.350 0.000 0.000 0.199 130 E C 1.621 178.239 176.600 0.031 0.000 1.008 130 E CA 1.054 57.468 56.400 0.023 0.000 0.843 130 E CB -0.013 29.705 29.700 0.030 0.000 0.761 130 E HN 0.189 nan 8.360 nan 0.000 0.507 131 A N -0.153 122.697 122.820 0.051 0.000 1.984 131 A HA 0.155 4.475 4.320 0.000 0.000 0.214 131 A C 2.269 179.817 177.584 -0.061 0.000 1.173 131 A CA 1.022 53.077 52.037 0.030 0.000 0.673 131 A CB -0.458 18.641 19.000 0.165 0.000 0.830 131 A HN 0.263 nan 8.150 nan 0.000 0.453 132 R N -0.057 120.431 120.500 -0.020 0.000 2.319 132 R HA 0.515 4.855 4.340 0.000 0.000 0.204 132 R C 0.896 177.162 176.300 -0.058 0.000 0.954 132 R CA 0.209 56.274 56.100 -0.059 0.000 1.066 132 R CB -1.479 28.820 30.300 -0.001 0.000 0.991 132 R HN 0.578 nan 8.270 nan 0.000 0.486 133 L N 0.000 121.195 121.223 -0.046 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 133 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502