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 1bge_1_A DATA FIRST_RESID 9 DATA SEQUENCE PLPQSFLLKC LEQMRKVQAD GTALQETLcA THQLcHPEEL VLLGHALGIP DATA SEQUENCE QPPLSScSSQ ALQLMGcLRQ LHSGLFLYQG LLQALAGISP ELAPTLDTLQ DATA SEQUENCE LDTTDFAINI WQQMEDLGMA PXXXXXXXTM PAFTSAFQRR AGGVLVASNL DATA SEQUENCE QSFLELAYRA LRHFAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.320 177.300 0.034 0.000 1.155 9 P CA 0.000 63.126 63.100 0.043 0.000 0.800 9 P CB 0.000 31.741 31.700 0.068 0.000 0.726 10 L N 2.041 123.318 121.223 0.089 0.000 2.313 10 L HA 0.397 nan 4.340 nan 0.000 0.282 10 L C -2.055 174.903 176.870 0.146 0.000 1.092 10 L CA -2.703 52.209 54.840 0.119 0.000 0.831 10 L CB -0.479 41.741 42.059 0.269 0.000 1.159 10 L HN -0.239 8.071 8.230 0.133 0.000 0.442 11 P HA -0.072 nan 4.420 nan 0.000 0.266 11 P C 0.558 177.960 177.300 0.170 0.000 1.195 11 P CA -0.095 63.081 63.100 0.126 0.000 0.768 11 P CB 0.848 32.607 31.700 0.098 0.000 0.838 12 Q N 4.509 124.374 119.800 0.108 0.000 2.152 12 Q HA -0.452 nan 4.340 nan 0.000 0.206 12 Q C 1.904 177.959 176.000 0.091 0.000 0.985 12 Q CA 3.976 59.832 55.803 0.088 0.000 0.863 12 Q CB -0.872 27.901 28.738 0.058 0.000 0.904 12 Q HN 0.721 9.041 8.270 0.084 0.000 0.422 13 S N -2.356 113.404 115.700 0.100 0.000 2.399 13 S HA -0.269 nan 4.470 nan 0.000 0.231 13 S C 1.838 176.509 174.600 0.119 0.000 1.022 13 S CA 2.588 60.843 58.200 0.091 0.000 0.983 13 S CB -0.848 62.403 63.200 0.084 0.000 0.803 13 S HN 0.198 8.549 8.310 0.101 0.020 0.480 14 F N 4.137 124.100 119.950 0.023 0.000 2.128 14 F HA -0.177 nan 4.527 nan 0.000 0.295 14 F C 0.833 176.664 175.800 0.051 0.000 1.100 14 F CA 2.642 60.653 58.000 0.019 0.000 1.260 14 F CB 0.248 39.253 39.000 0.008 0.000 1.009 14 F HN -0.713 7.644 8.300 0.284 0.114 0.476 15 L N -0.492 120.648 121.223 -0.139 0.000 2.046 15 L HA -0.367 nan 4.340 nan 0.000 0.208 15 L C 2.046 178.901 176.870 -0.026 0.000 1.077 15 L CA 3.876 58.645 54.840 -0.118 0.000 0.747 15 L CB -0.783 41.300 42.059 0.040 0.000 0.896 15 L HN -0.276 8.019 8.230 0.109 0.000 0.432 16 L N -1.730 119.492 121.223 -0.002 0.000 2.042 16 L HA -0.441 nan 4.340 nan 0.000 0.210 16 L C 2.221 179.067 176.870 -0.040 0.000 1.076 16 L CA 2.962 57.801 54.840 -0.001 0.000 0.749 16 L CB -1.596 40.470 42.059 0.012 0.000 0.893 16 L HN 0.334 8.575 8.230 0.018 0.000 0.432 17 K N -0.340 120.021 120.400 -0.065 0.000 2.026 17 K HA -0.348 nan 4.320 nan 0.000 0.208 17 K C 2.290 178.814 176.600 -0.128 0.000 1.048 17 K CA 3.604 59.847 56.287 -0.074 0.000 0.929 17 K CB -0.206 32.266 32.500 -0.047 0.000 0.713 17 K HN -0.575 7.640 8.250 -0.058 0.000 0.439 18 C N -0.235 118.911 119.300 -0.257 0.000 2.413 18 C HA -0.258 nan 4.460 nan 0.000 0.277 18 C C 2.262 177.216 174.990 -0.060 0.000 1.228 18 C CA 4.351 63.251 59.018 -0.196 0.000 1.731 18 C CB -1.848 25.745 27.740 -0.244 0.000 2.042 18 C HN 0.023 8.023 8.230 -0.383 0.000 0.468 19 L N -0.368 120.746 121.223 -0.181 0.000 2.013 19 L HA -0.491 nan 4.340 nan 0.000 0.212 19 L C 1.770 178.541 176.870 -0.165 0.000 1.073 19 L CA 3.704 58.340 54.840 -0.340 0.000 0.753 19 L CB -0.395 41.538 42.059 -0.210 0.000 0.890 19 L HN 0.430 8.607 8.230 -0.089 0.000 0.432 20 E N -1.832 118.324 120.200 -0.073 0.000 2.047 20 E HA -0.432 nan 4.350 nan 0.000 0.191 20 E C 2.754 179.359 176.600 0.009 0.000 0.987 20 E CA 3.433 59.814 56.400 -0.032 0.000 0.799 20 E CB -0.267 29.425 29.700 -0.013 0.000 0.752 20 E HN -0.002 8.319 8.360 -0.066 0.000 0.449 21 Q N -0.837 119.009 119.800 0.078 0.000 2.079 21 Q HA -0.300 nan 4.340 nan 0.000 0.200 21 Q C 2.424 178.529 176.000 0.176 0.000 0.974 21 Q CA 2.916 58.838 55.803 0.198 0.000 0.840 21 Q CB 0.178 29.136 28.738 0.366 0.000 0.898 21 Q HN -0.259 8.045 8.270 0.056 0.000 0.430 22 M N 0.547 120.240 119.600 0.155 0.000 2.067 22 M HA -0.437 nan 4.480 nan 0.000 0.260 22 M C 1.694 177.914 176.300 -0.133 0.000 1.069 22 M CA 3.857 59.089 55.300 -0.113 0.000 1.117 22 M CB 0.124 32.639 32.600 -0.143 0.000 1.334 22 M HN 0.473 8.904 8.290 0.234 0.000 0.407 23 R N -2.752 117.680 120.500 -0.115 0.000 2.193 23 R HA -0.285 nan 4.340 nan 0.000 0.229 23 R C 2.557 178.815 176.300 -0.070 0.000 1.110 23 R CA 2.003 58.044 56.100 -0.098 0.000 0.988 23 R CB -1.048 29.198 30.300 -0.090 0.000 0.871 23 R HN -0.062 8.136 8.270 -0.120 0.000 0.458 24 K N 0.822 121.193 120.400 -0.047 0.000 2.031 24 K HA -0.158 nan 4.320 nan 0.000 0.205 24 K C 2.236 178.805 176.600 -0.053 0.000 1.049 24 K CA 2.765 59.032 56.287 -0.034 0.000 0.939 24 K CB -0.468 32.031 32.500 -0.001 0.000 0.717 24 K HN -0.433 7.687 8.250 -0.033 0.110 0.438 25 V N 0.442 120.309 119.914 -0.077 0.000 2.287 25 V HA -0.485 nan 4.120 nan 0.000 0.248 25 V C 2.221 178.242 176.094 -0.121 0.000 1.053 25 V CA 4.634 66.865 62.300 -0.114 0.000 1.027 25 V CB -0.804 30.902 31.823 -0.196 0.000 0.646 25 V HN 0.025 8.173 8.190 -0.070 0.000 0.447 26 Q N -1.404 118.321 119.800 -0.125 0.000 2.124 26 Q HA -0.401 nan 4.340 nan 0.000 0.202 26 Q C 2.337 178.287 176.000 -0.084 0.000 0.977 26 Q CA 3.467 59.205 55.803 -0.109 0.000 0.850 26 Q CB -0.281 28.395 28.738 -0.103 0.000 0.901 26 Q HN 0.238 8.427 8.270 -0.134 0.000 0.429 27 A N -0.237 122.540 122.820 -0.071 0.000 1.968 27 A HA -0.280 nan 4.320 nan 0.000 0.217 27 A C 1.945 179.495 177.584 -0.056 0.000 1.169 27 A CA 3.062 55.066 52.037 -0.056 0.000 0.638 27 A CB -0.871 18.102 19.000 -0.046 0.000 0.812 27 A HN -0.251 7.771 8.150 -0.071 0.084 0.446 28 D N -1.186 119.177 120.400 -0.061 0.000 2.117 28 D HA -0.264 nan 4.640 nan 0.000 0.197 28 D C 2.628 178.885 176.300 -0.072 0.000 0.987 28 D CA 3.382 57.346 54.000 -0.060 0.000 0.829 28 D CB -0.290 40.474 40.800 -0.061 0.000 0.961 28 D HN -0.113 8.220 8.370 -0.063 0.000 0.460 29 G N -1.023 107.724 108.800 -0.089 0.000 2.422 29 G HA2 -0.331 nan 3.960 nan 0.000 0.218 29 G HA3 -0.331 nan 3.960 nan 0.000 0.218 29 G C 1.104 175.956 174.900 -0.079 0.000 1.146 29 G CA 2.307 47.349 45.100 -0.098 0.000 0.769 29 G HN 0.368 8.600 8.290 -0.097 0.000 0.547 30 T N 4.948 119.460 114.554 -0.070 0.000 2.821 30 T HA -0.290 nan 4.350 nan 0.000 0.267 30 T C 1.801 176.469 174.700 -0.053 0.000 1.046 30 T CA 5.166 67.231 62.100 -0.058 0.000 1.139 30 T CB -0.555 68.282 68.868 -0.052 0.000 0.871 30 T HN -0.311 7.877 8.240 -0.072 0.009 0.454 31 A N 1.379 124.168 122.820 -0.051 0.000 1.969 31 A HA -0.165 nan 4.320 nan 0.000 0.218 31 A C 1.562 179.117 177.584 -0.047 0.000 1.169 31 A CA 3.035 55.045 52.037 -0.045 0.000 0.635 31 A CB -0.879 18.096 19.000 -0.041 0.000 0.810 31 A HN -0.314 7.805 8.150 -0.053 0.000 0.445 32 L N -1.267 119.923 121.223 -0.055 0.000 2.027 32 L HA -0.381 nan 4.340 nan 0.000 0.206 32 L C 1.903 178.740 176.870 -0.055 0.000 1.074 32 L CA 3.291 58.097 54.840 -0.058 0.000 0.745 32 L CB -0.182 41.834 42.059 -0.072 0.000 0.898 32 L HN -0.373 7.814 8.230 -0.060 0.007 0.433 33 Q N -1.615 118.150 119.800 -0.059 0.000 2.124 33 Q HA -0.419 nan 4.340 nan 0.000 0.202 33 Q C 2.858 178.827 176.000 -0.052 0.000 0.977 33 Q CA 3.676 59.445 55.803 -0.057 0.000 0.850 33 Q CB -0.142 28.561 28.738 -0.060 0.000 0.901 33 Q HN 0.139 8.371 8.270 -0.063 0.000 0.429 34 E N -0.795 119.376 120.200 -0.049 0.000 2.158 34 E HA -0.222 nan 4.350 nan 0.000 0.191 34 E C 2.463 179.038 176.600 -0.042 0.000 0.982 34 E CA 2.970 59.342 56.400 -0.046 0.000 0.823 34 E CB 0.016 29.691 29.700 -0.043 0.000 0.766 34 E HN 0.000 8.330 8.360 -0.049 0.000 0.468 35 T N 3.366 117.897 114.554 -0.039 0.000 2.821 35 T HA -0.188 nan 4.350 nan 0.000 0.267 35 T C 2.072 176.756 174.700 -0.027 0.000 1.046 35 T CA 5.022 67.101 62.100 -0.035 0.000 1.139 35 T CB -0.466 68.383 68.868 -0.032 0.000 0.871 35 T HN -0.256 7.959 8.240 -0.040 0.000 0.454 36 L N -0.393 120.818 121.223 -0.021 0.000 2.156 36 L HA -0.192 nan 4.340 nan 0.000 0.208 36 L C 1.654 178.530 176.870 0.011 0.000 1.095 36 L CA 2.902 57.746 54.840 0.006 0.000 0.770 36 L CB -0.243 41.811 42.059 -0.007 0.000 0.914 36 L HN 0.011 8.223 8.230 -0.031 0.000 0.439 37 c N -0.794 117.793 118.600 -0.022 0.000 2.457 37 c HA -0.221 nan 4.570 nan 0.000 0.278 37 c C 1.535 175.604 174.090 -0.035 0.000 1.309 37 c CA 2.506 58.813 56.329 -0.036 0.000 1.735 37 c CB -1.771 40.697 42.510 -0.070 0.000 1.992 37 c HN 0.055 8.264 8.230 -0.034 0.000 0.493 38 A N -0.791 122.004 122.820 -0.042 0.000 1.984 38 A HA -0.007 nan 4.320 nan 0.000 0.214 38 A C 1.466 179.004 177.584 -0.077 0.000 1.173 38 A CA 2.380 54.387 52.037 -0.049 0.000 0.673 38 A CB 0.124 19.095 19.000 -0.048 0.000 0.830 38 A HN -0.076 8.049 8.150 -0.042 0.000 0.453 39 T N -1.178 113.317 114.554 -0.099 0.000 2.770 39 T HA -0.140 nan 4.350 nan 0.000 0.263 39 T C 1.108 175.576 174.700 -0.387 0.000 1.039 39 T CA 2.903 64.872 62.100 -0.219 0.000 1.142 39 T CB 0.285 69.040 68.868 -0.188 0.000 0.868 39 T HN -0.378 7.820 8.240 -0.069 0.000 0.435 40 H N -2.224 116.850 119.070 0.007 0.000 2.767 40 H HA 0.225 nan 4.556 nan 0.000 0.260 40 H C -1.672 173.675 175.328 0.032 0.000 1.172 40 H CA -1.198 54.864 56.048 0.024 0.000 1.048 40 H CB 1.152 30.938 29.762 0.039 0.000 1.697 40 H HN -0.500 7.786 8.280 0.010 0.000 0.606 41 Q N -4.187 115.666 119.800 0.089 0.000 2.461 41 Q HA -0.302 nan 4.340 nan 0.000 0.264 41 Q C -0.520 175.526 176.000 0.075 0.000 1.085 41 Q CA 0.722 56.562 55.803 0.061 0.000 1.006 41 Q CB -2.533 26.244 28.738 0.065 0.000 1.437 41 Q HN -0.166 8.126 8.270 0.037 0.000 0.514 42 L N -1.083 120.190 121.223 0.084 0.000 2.404 42 L HA 0.030 nan 4.340 nan 0.000 0.277 42 L C -0.248 176.618 176.870 -0.007 0.000 1.184 42 L CA -0.402 54.483 54.840 0.077 0.000 1.013 42 L CB -1.518 40.591 42.059 0.084 0.000 1.318 42 L HN -0.489 7.750 8.230 0.096 0.049 0.435 43 c N 1.526 120.076 118.600 -0.083 0.000 3.070 43 c HA 0.186 nan 4.570 nan 0.000 0.280 43 c C -0.758 173.075 174.090 -0.428 0.000 1.264 43 c CA -0.636 55.527 56.329 -0.276 0.000 1.690 43 c CB 0.602 42.876 42.510 -0.393 0.000 2.049 43 c HN 0.205 8.425 8.230 -0.017 0.000 0.636 44 H N 0.147 119.233 119.070 0.027 0.000 2.887 44 H HA 0.398 nan 4.556 nan 0.000 0.300 44 H C -1.767 173.576 175.328 0.024 0.000 1.038 44 H CA -2.031 54.031 56.048 0.023 0.000 1.352 44 H CB 0.927 30.704 29.762 0.026 0.000 1.473 44 H HN -0.366 7.935 8.280 0.035 0.000 0.503 45 P HA -0.174 nan 4.420 nan 0.000 0.219 45 P C 0.753 178.100 177.300 0.077 0.000 1.146 45 P CA 1.853 64.990 63.100 0.062 0.000 0.808 45 P CB 0.449 32.169 31.700 0.033 0.000 0.779 46 E N -1.972 118.284 120.200 0.095 0.000 2.085 46 E HA -0.346 nan 4.350 nan 0.000 0.194 46 E C 2.227 178.870 176.600 0.070 0.000 0.994 46 E CA 3.558 60.002 56.400 0.073 0.000 0.801 46 E CB -1.209 28.527 29.700 0.062 0.000 0.743 46 E HN 0.603 9.012 8.360 0.115 0.020 0.453 47 E N -2.089 118.165 120.200 0.090 0.000 2.358 47 E HA -0.157 nan 4.350 nan 0.000 0.195 47 E C 1.217 177.872 176.600 0.092 0.000 1.010 47 E CA 1.686 58.134 56.400 0.080 0.000 0.856 47 E CB -0.364 29.386 29.700 0.083 0.000 0.795 47 E HN -0.434 8.003 8.360 0.128 0.000 0.504 48 L N -2.077 119.202 121.223 0.093 0.000 2.592 48 L HA 0.104 nan 4.340 nan 0.000 0.227 48 L C 1.210 178.125 176.870 0.075 0.000 1.127 48 L CA 0.110 55.004 54.840 0.090 0.000 0.884 48 L CB 0.018 42.115 42.059 0.063 0.000 1.065 48 L HN -0.631 7.505 8.230 0.090 0.148 0.457 49 V N 1.377 121.332 119.914 0.068 0.000 2.282 49 V HA -0.475 nan 4.120 nan 0.000 0.249 49 V C 1.682 177.821 176.094 0.075 0.000 1.057 49 V CA 4.603 66.942 62.300 0.065 0.000 1.032 49 V CB -0.405 31.451 31.823 0.054 0.000 0.645 49 V HN -0.641 7.526 8.190 0.068 0.063 0.447 50 L N -3.113 118.155 121.223 0.075 0.000 2.275 50 L HA -0.288 nan 4.340 nan 0.000 0.215 50 L C 1.805 178.743 176.870 0.113 0.000 1.119 50 L CA 2.128 57.022 54.840 0.090 0.000 0.790 50 L CB -0.205 41.897 42.059 0.072 0.000 0.919 50 L HN -0.194 8.077 8.230 0.069 0.000 0.443 51 L N -2.056 119.228 121.223 0.102 0.000 2.141 51 L HA -0.315 nan 4.340 nan 0.000 0.209 51 L C 1.685 178.605 176.870 0.083 0.000 1.094 51 L CA 2.726 57.624 54.840 0.096 0.000 0.763 51 L CB -0.644 41.471 42.059 0.093 0.000 0.908 51 L HN -0.359 7.806 8.230 0.096 0.123 0.437 52 G N -1.595 107.259 108.800 0.090 0.000 2.440 52 G HA2 -0.438 nan 3.960 nan 0.000 0.218 52 G HA3 -0.438 nan 3.960 nan 0.000 0.218 52 G C 0.864 175.827 174.900 0.105 0.000 1.154 52 G CA 2.410 47.566 45.100 0.092 0.000 0.767 52 G HN -0.385 7.829 8.290 0.088 0.128 0.552 53 H N 3.441 122.525 119.070 0.023 0.000 2.353 53 H HA -0.231 nan 4.556 nan 0.000 0.300 53 H C 1.971 177.299 175.328 -0.001 0.000 1.090 53 H CA 3.130 59.184 56.048 0.010 0.000 1.327 53 H CB -0.121 29.649 29.762 0.013 0.000 1.383 53 H HN -0.625 7.782 8.280 0.212 0.000 0.508 54 A N -0.436 122.345 122.820 -0.065 0.000 1.873 54 A HA -0.141 nan 4.320 nan 0.000 0.215 54 A C 1.386 178.893 177.584 -0.129 0.000 1.186 54 A CA 2.206 54.167 52.037 -0.128 0.000 0.616 54 A CB -0.260 18.730 19.000 -0.017 0.000 0.823 54 A HN -0.750 7.443 8.150 0.070 0.000 0.442 55 L N -3.269 117.914 121.223 -0.067 0.000 2.362 55 L HA -0.213 nan 4.340 nan 0.000 0.219 55 L C 0.880 177.647 176.870 -0.172 0.000 1.134 55 L CA 0.840 55.619 54.840 -0.102 0.000 0.807 55 L CB 0.315 42.407 42.059 0.054 0.000 0.927 55 L HN -0.021 8.202 8.230 -0.012 0.000 0.447 56 G N -2.841 105.884 108.800 -0.126 0.000 2.165 56 G HA2 -0.371 nan 3.960 nan 0.000 0.226 56 G HA3 -0.371 nan 3.960 nan 0.000 0.226 56 G C -0.352 174.522 174.900 -0.043 0.000 1.035 56 G CA -0.121 44.904 45.100 -0.124 0.000 0.744 56 G HN -0.546 7.515 8.290 -0.110 0.163 0.501 57 I N 1.236 121.819 120.570 0.021 0.000 2.282 57 I HA 0.176 nan 4.170 nan 0.000 0.290 57 I C -1.561 174.569 176.117 0.021 0.000 1.090 57 I CA -3.551 57.777 61.300 0.046 0.000 1.231 57 I CB -0.415 37.643 38.000 0.097 0.000 1.434 57 I HN 0.026 8.152 8.210 0.024 0.099 0.487 58 P HA 0.227 nan 4.420 nan 0.000 0.274 58 P C -1.724 175.556 177.300 -0.032 0.000 1.256 58 P CA -0.816 62.271 63.100 -0.022 0.000 0.795 58 P CB 0.805 32.471 31.700 -0.057 0.000 1.038 59 Q N -0.669 119.136 119.800 0.008 0.000 2.413 59 Q HA 0.261 nan 4.340 nan 0.000 0.258 59 Q C -1.846 174.185 176.000 0.052 0.000 1.037 59 Q CA -2.237 53.590 55.803 0.040 0.000 0.764 59 Q CB 0.790 29.578 28.738 0.084 0.000 1.217 59 Q HN 0.097 8.383 8.270 0.028 0.000 0.490 60 P HA 0.180 nan 4.420 nan 0.000 0.268 60 P C -2.277 175.159 177.300 0.226 0.000 1.204 60 P CA -1.381 61.761 63.100 0.070 0.000 0.768 60 P CB -0.288 31.389 31.700 -0.038 0.000 0.842 61 P HA 0.076 nan 4.420 nan 0.000 0.275 61 P C -1.294 176.117 177.300 0.186 0.000 1.227 61 P CA -0.164 63.031 63.100 0.158 0.000 0.781 61 P CB 1.188 32.952 31.700 0.107 0.000 0.906 62 L N 0.879 122.183 121.223 0.135 0.000 3.186 62 L HA 0.351 nan 4.340 nan 0.000 0.292 62 L C 1.198 178.099 176.870 0.052 0.000 1.303 62 L CA -0.855 54.026 54.840 0.069 0.000 0.940 62 L CB 0.206 42.245 42.059 -0.034 0.000 1.358 62 L HN 0.062 8.368 8.230 0.127 0.000 0.581 63 S N 1.687 117.425 115.700 0.063 0.000 2.400 63 S HA -0.294 nan 4.470 nan 0.000 0.232 63 S C 1.649 176.278 174.600 0.049 0.000 1.025 63 S CA 2.805 61.036 58.200 0.052 0.000 0.993 63 S CB -0.397 62.833 63.200 0.050 0.000 0.808 63 S HN 0.166 8.520 8.310 0.074 0.000 0.478 64 S N 2.477 118.208 115.700 0.050 0.000 2.607 64 S HA 0.042 nan 4.470 nan 0.000 0.224 64 S C 0.410 175.049 174.600 0.066 0.000 0.969 64 S CA 2.690 60.921 58.200 0.051 0.000 0.927 64 S CB -0.360 62.864 63.200 0.040 0.000 0.772 64 S HN 0.086 8.757 8.310 0.054 -0.329 0.533 65 c N -1.806 116.828 118.600 0.056 0.000 3.038 65 c HA 0.318 nan 4.570 nan 0.000 0.279 65 c C -0.531 173.590 174.090 0.052 0.000 1.276 65 c CA -1.408 54.961 56.329 0.066 0.000 1.697 65 c CB -0.727 41.796 42.510 0.021 0.000 2.032 65 c HN -0.189 7.897 8.230 0.041 0.169 0.636 66 S N 2.452 118.180 115.700 0.047 0.000 2.632 66 S HA 0.125 nan 4.470 nan 0.000 0.271 66 S C 1.372 175.995 174.600 0.039 0.000 1.260 66 S CA -0.187 58.035 58.200 0.036 0.000 1.010 66 S CB 1.994 65.214 63.200 0.034 0.000 0.965 66 S HN -0.532 7.632 8.310 0.050 0.177 0.534 67 S N 2.199 117.913 115.700 0.023 0.000 2.442 67 S HA -0.153 nan 4.470 nan 0.000 0.236 67 S C 1.346 175.960 174.600 0.023 0.000 1.007 67 S CA 2.649 60.858 58.200 0.016 0.000 0.965 67 S CB -0.659 62.542 63.200 0.003 0.000 0.773 67 S HN 0.713 9.033 8.310 0.017 0.000 0.504 68 Q N -0.188 119.628 119.800 0.027 0.000 2.212 68 Q HA 0.029 nan 4.340 nan 0.000 0.199 68 Q C 0.423 176.443 176.000 0.034 0.000 0.950 68 Q CA 1.692 57.511 55.803 0.026 0.000 0.863 68 Q CB 0.334 29.087 28.738 0.024 0.000 0.944 68 Q HN -0.211 8.022 8.270 0.027 0.054 0.465 69 A N -2.777 120.068 122.820 0.042 0.000 2.585 69 A HA 0.172 nan 4.320 nan 0.000 0.281 69 A C -1.580 176.043 177.584 0.064 0.000 0.945 69 A CA -0.757 51.307 52.037 0.046 0.000 1.031 69 A CB 1.000 20.024 19.000 0.040 0.000 1.221 69 A HN -0.461 7.579 8.150 0.045 0.137 0.496 70 L N -0.069 121.207 121.223 0.087 0.000 2.534 70 L HA -0.073 nan 4.340 nan 0.000 0.271 70 L C -1.115 175.859 176.870 0.174 0.000 1.178 70 L CA 1.230 56.162 54.840 0.153 0.000 0.907 70 L CB 0.318 42.480 42.059 0.172 0.000 1.164 70 L HN -0.544 7.731 8.230 0.075 0.000 0.482 71 Q N 7.516 127.384 119.800 0.112 0.000 2.313 71 Q HA 0.234 nan 4.340 nan 0.000 0.255 71 Q C -1.154 174.722 176.000 -0.206 0.000 0.944 71 Q CA -0.228 55.560 55.803 -0.025 0.000 0.881 71 Q CB 3.151 31.881 28.738 -0.013 0.000 1.375 71 Q HN 0.433 8.771 8.270 0.113 0.000 0.422 72 L N 5.834 126.735 121.223 -0.536 0.000 1.994 72 L HA -0.295 nan 4.340 nan 0.000 0.208 72 L C 1.517 178.205 176.870 -0.304 0.000 1.071 72 L CA 3.368 57.796 54.840 -0.688 0.000 0.745 72 L CB -0.011 41.530 42.059 -0.863 0.000 0.892 72 L HN 0.638 8.549 8.230 -0.531 0.000 0.431 73 M N -1.335 118.132 119.600 -0.221 0.000 2.159 73 M HA -0.293 nan 4.480 nan 0.000 0.263 73 M C 1.610 177.869 176.300 -0.069 0.000 1.063 73 M CA 3.676 58.897 55.300 -0.132 0.000 1.110 73 M CB -0.519 32.015 32.600 -0.110 0.000 1.374 73 M HN 0.043 8.192 8.290 -0.236 0.000 0.411 74 G N -1.711 107.056 108.800 -0.056 0.000 2.402 74 G HA2 -0.395 nan 3.960 nan 0.000 0.216 74 G HA3 -0.395 nan 3.960 nan 0.000 0.216 74 G C 0.302 175.214 174.900 0.020 0.000 1.162 74 G CA 1.826 46.922 45.100 -0.006 0.000 0.777 74 G HN -0.390 7.852 8.290 -0.081 0.000 0.539 75 c N 2.622 121.223 118.600 0.002 0.000 2.446 75 c HA -0.144 nan 4.570 nan 0.000 0.277 75 c C 1.881 176.014 174.090 0.072 0.000 1.275 75 c CA 3.092 59.444 56.329 0.038 0.000 1.727 75 c CB -1.691 40.844 42.510 0.041 0.000 2.010 75 c HN 0.196 8.399 8.230 -0.044 0.000 0.486 76 L N -0.104 121.147 121.223 0.048 0.000 2.046 76 L HA -0.389 nan 4.340 nan 0.000 0.208 76 L C 2.208 179.171 176.870 0.156 0.000 1.077 76 L CA 3.752 58.650 54.840 0.096 0.000 0.747 76 L CB -0.498 41.568 42.059 0.011 0.000 0.896 76 L HN 0.040 8.262 8.230 -0.013 0.000 0.432 77 R N -1.299 119.270 120.500 0.114 0.000 2.073 77 R HA -0.385 nan 4.340 nan 0.000 0.234 77 R C 2.501 178.934 176.300 0.223 0.000 1.134 77 R CA 3.847 60.044 56.100 0.161 0.000 0.952 77 R CB -0.347 30.013 30.300 0.100 0.000 0.850 77 R HN -0.307 7.917 8.270 0.060 0.083 0.433 78 Q N -0.315 119.595 119.800 0.183 0.000 2.119 78 Q HA -0.286 nan 4.340 nan 0.000 0.201 78 Q C 2.812 178.999 176.000 0.312 0.000 0.972 78 Q CA 3.148 59.081 55.803 0.215 0.000 0.847 78 Q CB 0.008 28.840 28.738 0.157 0.000 0.903 78 Q HN -0.132 8.220 8.270 0.136 0.000 0.433 79 L N 0.690 122.071 121.223 0.264 0.000 2.017 79 L HA -0.388 nan 4.340 nan 0.000 0.208 79 L C 1.154 178.312 176.870 0.480 0.000 1.073 79 L CA 3.215 58.257 54.840 0.336 0.000 0.745 79 L CB -0.501 41.706 42.059 0.246 0.000 0.894 79 L HN 0.290 8.636 8.230 0.193 0.000 0.432 80 H N -0.542 118.739 119.070 0.352 0.000 2.326 80 H HA -0.302 nan 4.556 nan 0.000 0.301 80 H C 2.406 177.936 175.328 0.337 0.000 1.081 80 H CA 4.276 60.538 56.048 0.357 0.000 1.334 80 H CB 0.261 30.227 29.762 0.340 0.000 1.385 80 H HN 0.166 8.717 8.280 0.451 0.000 0.504 81 S N -0.678 115.192 115.700 0.283 0.000 2.399 81 S HA -0.294 nan 4.470 nan 0.000 0.231 81 S C 2.486 177.176 174.600 0.150 0.000 1.022 81 S CA 4.010 62.341 58.200 0.218 0.000 0.983 81 S CB -0.392 62.941 63.200 0.221 0.000 0.803 81 S HN 0.031 8.558 8.310 0.361 0.000 0.480 82 G N 2.164 111.101 108.800 0.230 0.000 2.421 82 G HA2 -0.251 nan 3.960 nan 0.000 0.216 82 G HA3 -0.251 nan 3.960 nan 0.000 0.216 82 G C 1.132 175.995 174.900 -0.063 0.000 1.171 82 G CA 2.137 47.268 45.100 0.052 0.000 0.775 82 G HN 0.179 8.680 8.290 0.367 0.009 0.543 83 L N 1.324 122.655 121.223 0.180 0.000 2.093 83 L HA -0.148 nan 4.340 nan 0.000 0.208 83 L C 1.881 178.788 176.870 0.061 0.000 1.085 83 L CA 1.541 56.490 54.840 0.181 0.000 0.755 83 L CB -1.100 41.114 42.059 0.257 0.000 0.904 83 L HN 0.061 8.410 8.230 0.314 0.069 0.435 84 F N 0.458 120.299 119.950 -0.181 0.000 2.186 84 F HA -0.311 nan 4.527 nan 0.000 0.299 84 F C 1.810 177.536 175.800 -0.122 0.000 1.090 84 F CA 3.405 61.301 58.000 -0.174 0.000 1.307 84 F CB -0.014 38.845 39.000 -0.235 0.000 1.019 84 F HN -0.068 8.231 8.300 0.020 0.013 0.489 85 L N -0.318 120.735 121.223 -0.284 0.000 2.017 85 L HA -0.468 nan 4.340 nan 0.000 0.208 85 L C 1.361 177.994 176.870 -0.395 0.000 1.073 85 L CA 3.931 58.534 54.840 -0.396 0.000 0.745 85 L CB -0.229 41.578 42.059 -0.420 0.000 0.894 85 L HN 0.017 8.172 8.230 -0.126 0.000 0.432 86 Y N -2.317 117.839 120.300 -0.239 0.000 2.224 86 Y HA -0.523 nan 4.550 nan 0.000 0.289 86 Y C 2.336 178.121 175.900 -0.190 0.000 1.146 86 Y CA 3.647 61.620 58.100 -0.211 0.000 1.182 86 Y CB -0.814 37.513 38.460 -0.222 0.000 0.983 86 Y HN -0.353 7.730 8.280 -0.328 0.000 0.524 87 Q N -1.011 118.751 119.800 -0.064 0.000 2.061 87 Q HA -0.467 nan 4.340 nan 0.000 0.204 87 Q C 2.839 178.746 176.000 -0.155 0.000 0.984 87 Q CA 3.577 59.318 55.803 -0.104 0.000 0.846 87 Q CB -0.366 28.291 28.738 -0.135 0.000 0.902 87 Q HN -0.007 8.217 8.270 -0.077 0.000 0.421 88 G N -0.771 107.866 108.800 -0.273 0.000 2.433 88 G HA2 -0.308 nan 3.960 nan 0.000 0.216 88 G HA3 -0.308 nan 3.960 nan 0.000 0.216 88 G C 1.077 175.914 174.900 -0.104 0.000 1.186 88 G CA 1.779 46.743 45.100 -0.227 0.000 0.779 88 G HN -0.618 7.433 8.290 -0.399 0.000 0.543 89 L N 1.672 122.847 121.223 -0.079 0.000 2.012 89 L HA -0.449 nan 4.340 nan 0.000 0.210 89 L C 2.151 179.008 176.870 -0.021 0.000 1.073 89 L CA 2.801 57.647 54.840 0.011 0.000 0.748 89 L CB -0.251 41.823 42.059 0.025 0.000 0.891 89 L HN -0.252 7.899 8.230 -0.131 0.000 0.431 90 L N -2.896 118.303 121.223 -0.041 0.000 2.079 90 L HA -0.502 nan 4.340 nan 0.000 0.210 90 L C 2.483 179.316 176.870 -0.061 0.000 1.081 90 L CA 2.872 57.671 54.840 -0.069 0.000 0.752 90 L CB -0.585 41.441 42.059 -0.055 0.000 0.896 90 L HN 0.131 8.349 8.230 -0.020 0.000 0.433 91 Q N -1.320 118.453 119.800 -0.046 0.000 2.119 91 Q HA -0.327 nan 4.340 nan 0.000 0.201 91 Q C 2.634 178.630 176.000 -0.007 0.000 0.972 91 Q CA 3.063 58.847 55.803 -0.032 0.000 0.847 91 Q CB -0.017 28.697 28.738 -0.039 0.000 0.903 91 Q HN -0.361 7.800 8.270 -0.054 0.077 0.433 92 A N 0.538 123.375 122.820 0.029 0.000 2.015 92 A HA -0.192 nan 4.320 nan 0.000 0.219 92 A C 1.780 179.438 177.584 0.123 0.000 1.163 92 A CA 2.693 54.805 52.037 0.124 0.000 0.646 92 A CB -0.683 18.471 19.000 0.257 0.000 0.806 92 A HN -0.092 7.977 8.150 0.019 0.092 0.448 93 L N -2.770 118.415 121.223 -0.064 0.000 2.362 93 L HA -0.253 nan 4.340 nan 0.000 0.219 93 L C 0.283 177.096 176.870 -0.096 0.000 1.134 93 L CA 0.325 55.035 54.840 -0.217 0.000 0.807 93 L CB -0.534 41.342 42.059 -0.305 0.000 0.927 93 L HN -0.235 7.830 8.230 -0.077 0.119 0.447 94 A N -3.623 119.172 122.820 -0.042 0.000 2.704 94 A HA -0.352 nan 4.320 nan 0.000 0.299 94 A C 0.620 178.183 177.584 -0.035 0.000 1.507 94 A CA 0.847 52.870 52.037 -0.023 0.000 0.776 94 A CB -2.242 16.760 19.000 0.002 0.000 1.027 94 A HN -0.389 7.602 8.150 -0.036 0.137 0.475 95 G N -4.367 104.402 108.800 -0.052 0.000 2.205 95 G HA2 -0.442 nan 3.960 nan 0.000 0.261 95 G HA3 -0.442 nan 3.960 nan 0.000 0.261 95 G C 0.696 175.563 174.900 -0.055 0.000 0.980 95 G CA 0.168 45.239 45.100 -0.047 0.000 0.632 95 G HN 0.091 8.332 8.290 -0.062 0.012 0.533 96 I N -2.994 117.534 120.570 -0.070 0.000 4.588 96 I HA -0.571 nan 4.170 nan 0.000 0.053 96 I C -1.223 174.873 176.117 -0.035 0.000 0.617 96 I CA 3.052 64.309 61.300 -0.071 0.000 0.853 96 I CB -0.505 37.444 38.000 -0.085 0.000 0.779 96 I HN 0.290 8.260 8.210 -0.075 0.195 0.163 97 S N -2.249 113.438 115.700 -0.023 0.000 2.596 97 S HA 0.398 nan 4.470 nan 0.000 0.270 97 S C -2.582 172.014 174.600 -0.006 0.000 1.155 97 S CA -1.383 56.814 58.200 -0.006 0.000 0.827 97 S CB 1.156 64.362 63.200 0.009 0.000 1.130 97 S HN -0.240 7.995 8.310 -0.028 0.057 0.467 98 P HA -0.184 nan 4.420 nan 0.000 0.215 98 P C 1.225 178.522 177.300 -0.005 0.000 1.157 98 P CA 2.518 65.616 63.100 -0.003 0.000 0.874 98 P CB -0.008 31.693 31.700 0.001 0.000 0.790 99 E N -4.487 115.712 120.200 -0.002 0.000 2.338 99 E HA -0.156 nan 4.350 nan 0.000 0.197 99 E C 0.774 177.367 176.600 -0.011 0.000 1.007 99 E CA 2.004 58.401 56.400 -0.006 0.000 0.849 99 E CB -1.256 28.442 29.700 -0.002 0.000 0.774 99 E HN 0.544 8.906 8.360 0.003 0.000 0.506 100 L N -1.886 119.328 121.223 -0.014 0.000 2.556 100 L HA 0.138 nan 4.340 nan 0.000 0.226 100 L C 0.868 177.720 176.870 -0.029 0.000 1.089 100 L CA -0.187 54.639 54.840 -0.023 0.000 0.864 100 L CB 0.309 42.352 42.059 -0.027 0.000 1.067 100 L HN -0.492 7.564 8.230 -0.010 0.168 0.477 101 A N 0.772 123.577 122.820 -0.025 0.000 1.892 101 A HA -0.213 nan 4.320 nan 0.000 0.218 101 A C -1.403 176.166 177.584 -0.024 0.000 1.188 101 A CA 5.311 57.333 52.037 -0.026 0.000 0.631 101 A CB -2.852 16.137 19.000 -0.019 0.000 0.822 101 A HN 0.188 8.225 8.150 -0.019 0.101 0.447 102 P HA -0.274 nan 4.420 nan 0.000 0.216 102 P C 1.544 178.830 177.300 -0.023 0.000 1.157 102 P CA 3.171 66.260 63.100 -0.018 0.000 0.880 102 P CB -0.773 30.918 31.700 -0.016 0.000 0.791 103 T N 1.239 115.777 114.554 -0.028 0.000 2.821 103 T HA -0.198 nan 4.350 nan 0.000 0.267 103 T C 2.584 177.260 174.700 -0.041 0.000 1.046 103 T CA 4.739 66.819 62.100 -0.034 0.000 1.139 103 T CB -0.503 68.343 68.868 -0.036 0.000 0.871 103 T HN -0.604 7.620 8.240 -0.027 0.000 0.454 104 L N 1.320 122.516 121.223 -0.044 0.000 2.056 104 L HA -0.307 nan 4.340 nan 0.000 0.207 104 L C 1.258 178.102 176.870 -0.042 0.000 1.078 104 L CA 3.306 58.114 54.840 -0.053 0.000 0.749 104 L CB -0.763 41.261 42.059 -0.058 0.000 0.901 104 L HN -0.306 7.802 8.230 -0.041 0.098 0.433 105 D N -0.745 119.637 120.400 -0.031 0.000 2.144 105 D HA -0.236 nan 4.640 nan 0.000 0.200 105 D C 2.746 179.036 176.300 -0.017 0.000 0.978 105 D CA 3.582 57.569 54.000 -0.022 0.000 0.833 105 D CB -0.234 40.557 40.800 -0.015 0.000 0.961 105 D HN 0.352 8.639 8.370 -0.031 0.065 0.470 106 T N 3.503 118.046 114.554 -0.019 0.000 2.737 106 T HA -0.221 nan 4.350 nan 0.000 0.265 106 T C 1.993 176.682 174.700 -0.019 0.000 1.038 106 T CA 4.495 66.586 62.100 -0.015 0.000 1.144 106 T CB -0.357 68.500 68.868 -0.018 0.000 0.866 106 T HN -0.047 8.179 8.240 -0.023 0.000 0.434 107 L N 1.221 122.424 121.223 -0.034 0.000 2.043 107 L HA -0.509 nan 4.340 nan 0.000 0.212 107 L C 1.441 178.290 176.870 -0.035 0.000 1.075 107 L CA 3.474 58.286 54.840 -0.047 0.000 0.752 107 L CB -0.298 41.721 42.059 -0.068 0.000 0.891 107 L HN -0.125 8.082 8.230 -0.038 0.000 0.432 108 Q N -0.913 118.871 119.800 -0.028 0.000 2.079 108 Q HA -0.313 nan 4.340 nan 0.000 0.200 108 Q C 2.560 178.566 176.000 0.010 0.000 0.974 108 Q CA 3.439 59.234 55.803 -0.014 0.000 0.840 108 Q CB -0.089 28.639 28.738 -0.017 0.000 0.898 108 Q HN 0.105 8.356 8.270 -0.032 0.000 0.430 109 L N -0.573 120.658 121.223 0.012 0.000 2.046 109 L HA -0.435 nan 4.340 nan 0.000 0.208 109 L C 2.241 179.139 176.870 0.047 0.000 1.077 109 L CA 3.144 58.002 54.840 0.029 0.000 0.747 109 L CB -0.194 41.878 42.059 0.022 0.000 0.896 109 L HN -0.399 7.754 8.230 0.002 0.078 0.432 110 D N -1.518 118.903 120.400 0.036 0.000 2.234 110 D HA -0.120 nan 4.640 nan 0.000 0.205 110 D C 2.678 179.029 176.300 0.086 0.000 0.962 110 D CA 3.542 57.575 54.000 0.055 0.000 0.855 110 D CB -0.336 40.477 40.800 0.022 0.000 0.951 110 D HN 0.299 8.679 8.370 0.016 0.000 0.500 111 T N 3.412 117.998 114.554 0.052 0.000 2.857 111 T HA -0.122 nan 4.350 nan 0.000 0.266 111 T C 2.052 176.844 174.700 0.155 0.000 1.048 111 T CA 5.005 67.149 62.100 0.074 0.000 1.139 111 T CB -0.264 68.609 68.868 0.009 0.000 0.874 111 T HN 0.205 8.456 8.240 0.019 0.000 0.455 112 T N 4.719 119.344 114.554 0.119 0.000 2.746 112 T HA -0.311 nan 4.350 nan 0.000 0.267 112 T C 1.545 176.346 174.700 0.168 0.000 1.039 112 T CA 5.260 67.442 62.100 0.137 0.000 1.142 112 T CB -0.685 68.240 68.868 0.095 0.000 0.866 112 T HN 0.089 8.377 8.240 0.080 0.000 0.444 113 D N 2.116 122.609 120.400 0.155 0.000 2.097 113 D HA -0.236 nan 4.640 nan 0.000 0.195 113 D C 1.452 177.866 176.300 0.189 0.000 0.989 113 D CA 3.194 57.283 54.000 0.149 0.000 0.827 113 D CB -0.199 40.673 40.800 0.121 0.000 0.966 113 D HN -0.160 8.288 8.370 0.131 0.000 0.456 114 F N 0.533 120.544 119.950 0.102 0.000 2.134 114 F HA -0.398 nan 4.527 nan 0.000 0.299 114 F C 0.861 176.780 175.800 0.198 0.000 1.097 114 F CA 3.512 61.588 58.000 0.127 0.000 1.264 114 F CB 0.075 39.134 39.000 0.097 0.000 1.001 114 F HN -0.581 7.920 8.300 0.336 0.000 0.479 115 A N -0.526 122.534 122.820 0.400 0.000 1.969 115 A HA -0.284 nan 4.320 nan 0.000 0.218 115 A C 2.047 179.865 177.584 0.389 0.000 1.169 115 A CA 3.080 55.363 52.037 0.409 0.000 0.635 115 A CB -0.840 18.348 19.000 0.313 0.000 0.810 115 A HN -0.013 8.289 8.150 0.380 0.076 0.445 116 I N -1.028 119.702 120.570 0.268 0.000 2.163 116 I HA -0.597 nan 4.170 nan 0.000 0.243 116 I C 1.659 177.904 176.117 0.214 0.000 1.085 116 I CA 1.933 63.370 61.300 0.229 0.000 1.347 116 I CB -1.825 36.268 38.000 0.156 0.000 1.044 116 I HN -0.108 8.244 8.210 0.236 0.000 0.408 117 N N 0.439 119.225 118.700 0.143 0.000 2.069 117 N HA -0.353 nan 4.740 nan 0.000 0.191 117 N C 2.665 178.275 175.510 0.167 0.000 1.031 117 N CA 3.640 56.757 53.050 0.111 0.000 0.852 117 N CB 0.384 38.866 38.487 -0.008 0.000 1.018 117 N HN -0.494 7.959 8.380 0.122 0.000 0.423 118 I N -0.552 120.123 120.570 0.176 0.000 2.252 118 I HA -0.363 nan 4.170 nan 0.000 0.245 118 I C 1.798 178.020 176.117 0.174 0.000 1.102 118 I CA 2.688 64.129 61.300 0.233 0.000 1.385 118 I CB -1.358 36.836 38.000 0.323 0.000 1.064 118 I HN -0.420 7.864 8.210 0.123 0.000 0.414 119 W N 0.436 121.738 121.300 0.004 0.000 2.358 119 W HA -0.470 nan 4.660 nan 0.000 0.303 119 W C 2.073 178.519 176.519 -0.121 0.000 1.208 119 W CA 5.404 62.646 57.345 -0.172 0.000 1.274 119 W CB -0.260 29.058 29.460 -0.236 0.000 1.138 119 W HN 0.062 8.502 8.180 0.433 0.000 0.515 120 Q N -2.373 117.450 119.800 0.039 0.000 2.079 120 Q HA -0.516 nan 4.340 nan 0.000 0.200 120 Q C 2.340 178.226 176.000 -0.191 0.000 0.974 120 Q CA 3.465 59.226 55.803 -0.070 0.000 0.840 120 Q CB -0.422 28.329 28.738 0.021 0.000 0.898 120 Q HN 0.118 8.492 8.270 0.174 0.000 0.430 121 Q N 0.517 120.188 119.800 -0.215 0.000 2.096 121 Q HA -0.288 nan 4.340 nan 0.000 0.204 121 Q C 2.447 178.221 176.000 -0.376 0.000 0.982 121 Q CA 2.653 58.212 55.803 -0.406 0.000 0.850 121 Q CB -0.596 27.689 28.738 -0.755 0.000 0.901 121 Q HN -0.238 7.965 8.270 -0.112 0.000 0.422 122 M N -0.598 118.788 119.600 -0.356 0.000 2.080 122 M HA -0.486 nan 4.480 nan 0.000 0.260 122 M C 2.226 178.268 176.300 -0.429 0.000 1.068 122 M CA 4.299 59.370 55.300 -0.382 0.000 1.109 122 M CB -0.064 32.265 32.600 -0.452 0.000 1.342 122 M HN -0.113 7.992 8.290 -0.309 0.000 0.405 123 E N -0.482 119.396 120.200 -0.536 0.000 2.058 123 E HA -0.399 nan 4.350 nan 0.000 0.194 123 E C 2.992 179.421 176.600 -0.286 0.000 0.997 123 E CA 3.077 59.208 56.400 -0.449 0.000 0.801 123 E CB -0.276 29.150 29.700 -0.457 0.000 0.746 123 E HN -0.036 7.933 8.360 -0.652 0.000 0.450 124 D N -0.302 119.947 120.400 -0.251 0.000 2.218 124 D HA -0.200 nan 4.640 nan 0.000 0.204 124 D C 1.656 177.844 176.300 -0.186 0.000 0.976 124 D CA 2.765 56.650 54.000 -0.192 0.000 0.853 124 D CB -0.235 40.456 40.800 -0.182 0.000 0.939 124 D HN 0.027 8.236 8.370 -0.268 0.000 0.481 125 L N -2.854 118.238 121.223 -0.219 0.000 2.592 125 L HA 0.104 nan 4.340 nan 0.000 0.227 125 L C 0.769 177.539 176.870 -0.166 0.000 1.127 125 L CA -0.472 54.254 54.840 -0.190 0.000 0.884 125 L CB 0.254 42.183 42.059 -0.217 0.000 1.065 125 L HN -0.535 7.395 8.230 -0.260 0.144 0.457 126 G N -2.033 106.660 108.800 -0.177 0.000 2.176 126 G HA2 -0.400 nan 3.960 nan 0.000 0.253 126 G HA3 -0.400 nan 3.960 nan 0.000 0.253 126 G C 0.387 175.191 174.900 -0.160 0.000 0.979 126 G CA 0.620 45.629 45.100 -0.151 0.000 0.641 126 G HN -0.487 7.510 8.290 -0.201 0.172 0.530 127 M N 1.376 120.858 119.600 -0.195 0.000 2.854 127 M HA -0.005 nan 4.480 nan 0.000 0.251 127 M C -0.385 175.781 176.300 -0.224 0.000 1.301 127 M CA -1.439 53.752 55.300 -0.182 0.000 1.059 127 M CB -2.162 30.331 32.600 -0.179 0.000 1.419 127 M HN -0.172 7.931 8.290 -0.224 0.052 0.467 128 A N 1.514 124.193 122.820 -0.236 0.000 2.030 128 A HA -0.327 nan 4.320 nan 0.000 0.266 128 A C -1.521 175.879 177.584 -0.306 0.000 2.529 128 A CA 3.109 54.971 52.037 -0.292 0.000 0.955 128 A CB -2.810 16.093 19.000 -0.161 0.000 0.765 128 A HN -0.153 7.778 8.150 -0.193 0.103 0.502 138 M N 2.226 121.787 119.600 -0.066 0.000 2.368 138 M HA 0.434 nan 4.480 nan 0.000 0.311 138 M C -1.927 174.301 176.300 -0.119 0.000 1.168 138 M CA -2.644 52.612 55.300 -0.073 0.000 1.044 138 M CB -0.259 32.319 32.600 -0.036 0.000 1.506 138 M HN 0.373 8.629 8.290 -0.056 0.000 0.475 139 P HA 0.000 nan 4.420 nan 0.000 0.269 139 P C -2.134 174.893 177.300 -0.456 0.000 1.217 139 P CA -0.043 62.826 63.100 -0.384 0.000 0.783 139 P CB 0.318 31.669 31.700 -0.582 0.000 0.898 140 A N 0.830 123.380 122.820 -0.449 0.000 2.292 140 A HA 0.209 nan 4.320 nan 0.000 0.319 140 A C -0.711 176.590 177.584 -0.471 0.000 1.206 140 A CA -0.870 50.984 52.037 -0.304 0.000 0.835 140 A CB 2.122 21.026 19.000 -0.160 0.000 1.164 140 A HN 0.081 7.974 8.150 -0.428 0.000 0.505 141 F N 3.849 123.772 119.950 -0.045 0.000 2.318 141 F HA 0.094 nan 4.527 nan 0.000 0.356 141 F C -0.163 175.615 175.800 -0.036 0.000 1.109 141 F CA -0.992 56.978 58.000 -0.050 0.000 1.234 141 F CB -0.623 38.341 39.000 -0.061 0.000 1.545 141 F HN 0.374 8.755 8.300 0.134 0.000 0.534 142 T N 2.591 117.182 114.554 0.061 0.000 2.977 142 T HA -0.141 nan 4.350 nan 0.000 0.271 142 T C -0.201 174.534 174.700 0.059 0.000 1.105 142 T CA 1.946 64.072 62.100 0.042 0.000 1.116 142 T CB -0.097 68.772 68.868 0.003 0.000 0.878 142 T HN 0.121 8.311 8.240 -0.014 0.041 0.509 143 S N -2.667 113.082 115.700 0.081 0.000 2.661 143 S HA 0.284 nan 4.470 nan 0.000 0.285 143 S C -0.172 174.470 174.600 0.070 0.000 1.138 143 S CA -1.884 56.361 58.200 0.076 0.000 0.855 143 S CB 2.977 66.239 63.200 0.102 0.000 1.136 143 S HN -0.796 7.576 8.310 0.103 0.000 0.484 144 A N 0.758 123.615 122.820 0.061 0.000 1.902 144 A HA -0.177 nan 4.320 nan 0.000 0.217 144 A C 1.649 179.262 177.584 0.048 0.000 1.181 144 A CA 2.829 54.887 52.037 0.036 0.000 0.623 144 A CB -0.616 18.396 19.000 0.022 0.000 0.818 144 A HN 0.681 8.869 8.150 0.063 0.000 0.443 145 F N -0.663 119.268 119.950 -0.032 0.000 2.134 145 F HA -0.337 nan 4.527 nan 0.000 0.299 145 F C 1.531 177.338 175.800 0.010 0.000 1.097 145 F CA 2.043 60.026 58.000 -0.029 0.000 1.264 145 F CB -0.027 38.959 39.000 -0.024 0.000 1.001 145 F HN -0.201 8.227 8.300 0.214 0.000 0.479 146 Q N -1.128 118.605 119.800 -0.112 0.000 2.124 146 Q HA -0.419 nan 4.340 nan 0.000 0.202 146 Q C 2.697 178.638 176.000 -0.098 0.000 0.977 146 Q CA 3.688 59.423 55.803 -0.113 0.000 0.850 146 Q CB -0.157 28.647 28.738 0.111 0.000 0.901 146 Q HN -0.279 7.976 8.270 0.090 0.068 0.429 147 R N -1.166 119.277 120.500 -0.095 0.000 2.090 147 R HA -0.285 nan 4.340 nan 0.000 0.228 147 R C 2.549 178.697 176.300 -0.253 0.000 1.110 147 R CA 3.490 59.464 56.100 -0.210 0.000 0.973 147 R CB -0.204 30.027 30.300 -0.116 0.000 0.869 147 R HN 0.096 8.342 8.270 -0.040 0.000 0.440 148 R N -0.621 119.754 120.500 -0.207 0.000 2.073 148 R HA -0.227 nan 4.340 nan 0.000 0.229 148 R C 2.268 178.429 176.300 -0.232 0.000 1.120 148 R CA 3.179 59.174 56.100 -0.175 0.000 0.967 148 R CB -0.268 29.975 30.300 -0.096 0.000 0.862 148 R HN -0.363 7.797 8.270 -0.183 0.000 0.436 149 A N -1.420 121.162 122.820 -0.397 0.000 1.898 149 A HA -0.125 nan 4.320 nan 0.000 0.216 149 A C 2.041 179.489 177.584 -0.227 0.000 1.181 149 A CA 2.965 54.785 52.037 -0.360 0.000 0.620 149 A CB -0.867 17.766 19.000 -0.613 0.000 0.819 149 A HN 0.233 8.052 8.150 -0.552 0.000 0.442 150 G N -1.654 106.988 108.800 -0.263 0.000 2.446 150 G HA2 -0.422 nan 3.960 nan 0.000 0.217 150 G HA3 -0.422 nan 3.960 nan 0.000 0.217 150 G C 1.082 175.817 174.900 -0.275 0.000 1.168 150 G CA 2.103 47.017 45.100 -0.310 0.000 0.771 150 G HN 0.119 8.230 8.290 -0.299 0.000 0.551 151 G N 0.833 109.468 108.800 -0.275 0.000 2.418 151 G HA2 -0.309 nan 3.960 nan 0.000 0.217 151 G HA3 -0.309 nan 3.960 nan 0.000 0.217 151 G C 1.243 176.061 174.900 -0.137 0.000 1.158 151 G CA 1.872 46.853 45.100 -0.199 0.000 0.771 151 G HN -0.183 7.923 8.290 -0.308 0.000 0.545 152 V N 3.534 123.379 119.914 -0.116 0.000 2.295 152 V HA -0.345 nan 4.120 nan 0.000 0.246 152 V C 2.193 178.248 176.094 -0.064 0.000 1.049 152 V CA 3.884 66.137 62.300 -0.078 0.000 1.024 152 V CB -0.613 31.176 31.823 -0.057 0.000 0.648 152 V HN -0.390 7.720 8.190 -0.133 0.000 0.447 153 L N -1.221 119.967 121.223 -0.058 0.000 2.027 153 L HA -0.227 nan 4.340 nan 0.000 0.206 153 L C 2.337 179.197 176.870 -0.016 0.000 1.074 153 L CA 2.696 57.525 54.840 -0.020 0.000 0.745 153 L CB -1.448 40.613 42.059 0.004 0.000 0.898 153 L HN -0.292 7.891 8.230 -0.079 0.000 0.433 154 V N -0.539 119.353 119.914 -0.037 0.000 2.343 154 V HA -0.481 nan 4.120 nan 0.000 0.247 154 V C 1.766 177.760 176.094 -0.167 0.000 1.051 154 V CA 4.833 67.116 62.300 -0.028 0.000 1.036 154 V CB -1.167 30.639 31.823 -0.028 0.000 0.654 154 V HN 0.488 8.528 8.190 -0.072 0.107 0.451 155 A N -1.498 121.234 122.820 -0.147 0.000 1.873 155 A HA -0.283 nan 4.320 nan 0.000 0.215 155 A C 2.198 179.696 177.584 -0.143 0.000 1.186 155 A CA 3.595 55.535 52.037 -0.162 0.000 0.616 155 A CB -0.486 18.441 19.000 -0.122 0.000 0.823 155 A HN 0.210 8.287 8.150 -0.121 0.000 0.442 156 S N -1.957 113.687 115.700 -0.093 0.000 2.436 156 S HA -0.270 nan 4.470 nan 0.000 0.228 156 S C 2.194 176.764 174.600 -0.051 0.000 1.014 156 S CA 3.535 61.698 58.200 -0.061 0.000 0.950 156 S CB -0.226 62.957 63.200 -0.028 0.000 0.784 156 S HN -0.135 8.128 8.310 -0.077 0.001 0.504 157 N N 3.815 122.482 118.700 -0.054 0.000 2.142 157 N HA -0.159 nan 4.740 nan 0.000 0.186 157 N C 2.033 177.484 175.510 -0.098 0.000 1.023 157 N CA 2.708 55.756 53.050 -0.003 0.000 0.852 157 N CB -0.374 38.173 38.487 0.100 0.000 0.998 157 N HN -0.272 8.076 8.380 -0.053 0.000 0.424 158 L N 0.596 121.584 121.223 -0.391 0.000 2.046 158 L HA -0.308 nan 4.340 nan 0.000 0.208 158 L C 1.430 178.181 176.870 -0.198 0.000 1.077 158 L CA 3.308 57.812 54.840 -0.561 0.000 0.747 158 L CB -0.382 41.228 42.059 -0.748 0.000 0.896 158 L HN 0.269 8.259 8.230 -0.400 0.000 0.432 159 Q N -1.668 118.043 119.800 -0.148 0.000 2.084 159 Q HA -0.407 nan 4.340 nan 0.000 0.202 159 Q C 2.819 178.810 176.000 -0.015 0.000 0.978 159 Q CA 3.483 59.235 55.803 -0.085 0.000 0.844 159 Q CB -0.293 28.399 28.738 -0.076 0.000 0.898 159 Q HN -0.322 7.847 8.270 -0.170 0.000 0.426 160 S N 0.349 116.065 115.700 0.027 0.000 2.371 160 S HA -0.230 nan 4.470 nan 0.000 0.224 160 S C 1.930 176.604 174.600 0.125 0.000 1.029 160 S CA 3.411 61.652 58.200 0.068 0.000 0.978 160 S CB -0.150 63.097 63.200 0.079 0.000 0.833 160 S HN -0.563 7.753 8.310 0.010 0.000 0.466 161 F N 3.995 123.942 119.950 -0.004 0.000 2.095 161 F HA -0.365 nan 4.527 nan 0.000 0.298 161 F C 1.237 177.056 175.800 0.032 0.000 1.104 161 F CA 3.906 61.930 58.000 0.041 0.000 1.232 161 F CB 0.228 39.274 39.000 0.078 0.000 0.987 161 F HN 0.146 8.604 8.300 0.264 0.000 0.475 162 L N -2.280 119.011 121.223 0.112 0.000 2.056 162 L HA -0.383 nan 4.340 nan 0.000 0.207 162 L C 2.092 178.978 176.870 0.027 0.000 1.078 162 L CA 2.743 57.578 54.840 -0.008 0.000 0.749 162 L CB -1.199 40.782 42.059 -0.130 0.000 0.901 162 L HN -0.138 8.192 8.230 0.167 0.000 0.433 163 E N -0.273 119.946 120.200 0.032 0.000 2.077 163 E HA -0.306 nan 4.350 nan 0.000 0.193 163 E C 2.424 179.075 176.600 0.084 0.000 0.989 163 E CA 2.973 59.417 56.400 0.075 0.000 0.800 163 E CB -0.353 29.375 29.700 0.046 0.000 0.746 163 E HN -0.676 7.696 8.360 0.021 0.000 0.452 164 L N -0.692 120.547 121.223 0.027 0.000 2.056 164 L HA -0.239 nan 4.340 nan 0.000 0.207 164 L C 1.694 178.556 176.870 -0.014 0.000 1.078 164 L CA 3.064 57.905 54.840 0.001 0.000 0.749 164 L CB -0.671 41.374 42.059 -0.023 0.000 0.901 164 L HN -0.493 7.747 8.230 0.017 0.000 0.433 165 A N -1.266 121.518 122.820 -0.062 0.000 1.930 165 A HA -0.300 nan 4.320 nan 0.000 0.217 165 A C 1.751 179.395 177.584 0.100 0.000 1.175 165 A CA 2.892 54.917 52.037 -0.020 0.000 0.627 165 A CB -0.868 18.081 19.000 -0.085 0.000 0.815 165 A HN -0.030 8.041 8.150 -0.131 0.000 0.443 166 Y N 0.958 121.278 120.300 0.033 0.000 2.242 166 Y HA -0.479 nan 4.550 nan 0.000 0.291 166 Y C 1.655 177.576 175.900 0.036 0.000 1.137 166 Y CA 3.258 61.391 58.100 0.054 0.000 1.181 166 Y CB 0.254 38.742 38.460 0.048 0.000 0.989 166 Y HN 0.137 8.555 8.280 0.230 0.000 0.527 167 R N -2.067 118.389 120.500 -0.074 0.000 2.105 167 R HA -0.378 nan 4.340 nan 0.000 0.239 167 R C 1.995 178.200 176.300 -0.158 0.000 1.135 167 R CA 2.633 58.646 56.100 -0.144 0.000 0.967 167 R CB -1.367 28.914 30.300 -0.033 0.000 0.861 167 R HN -0.130 8.191 8.270 0.085 0.000 0.442 168 A N -1.984 120.796 122.820 -0.067 0.000 1.968 168 A HA -0.153 nan 4.320 nan 0.000 0.217 168 A C 2.165 179.789 177.584 0.065 0.000 1.169 168 A CA 2.216 54.254 52.037 0.002 0.000 0.638 168 A CB -0.584 18.469 19.000 0.089 0.000 0.812 168 A HN -0.666 7.461 8.150 -0.029 0.005 0.446 169 L N -2.676 118.565 121.223 0.030 0.000 2.141 169 L HA -0.396 nan 4.340 nan 0.000 0.209 169 L C 2.657 179.516 176.870 -0.018 0.000 1.094 169 L CA 2.553 57.459 54.840 0.110 0.000 0.763 169 L CB -0.578 41.537 42.059 0.094 0.000 0.908 169 L HN -0.059 8.078 8.230 -0.018 0.082 0.437 170 R N -1.101 119.237 120.500 -0.270 0.000 2.120 170 R HA -0.361 nan 4.340 nan 0.000 0.234 170 R C 2.274 178.463 176.300 -0.184 0.000 1.123 170 R CA 3.240 59.179 56.100 -0.270 0.000 0.975 170 R CB -0.105 29.958 30.300 -0.394 0.000 0.866 170 R HN -0.105 7.909 8.270 -0.414 0.008 0.446 171 H N -3.096 115.827 119.070 -0.245 0.000 2.521 171 H HA -0.088 nan 4.556 nan 0.000 0.286 171 H C 0.716 175.707 175.328 -0.562 0.000 1.034 171 H CA 1.843 57.642 56.048 -0.416 0.000 1.278 171 H CB -0.206 29.210 29.762 -0.577 0.000 1.386 171 H HN -0.600 7.418 8.280 -0.220 0.131 0.567 172 F N -1.428 118.508 119.950 -0.022 0.000 2.925 172 F HA 0.092 nan 4.527 nan 0.000 0.302 172 F C -1.291 174.515 175.800 0.009 0.000 1.189 172 F CA -2.363 55.635 58.000 -0.003 0.000 1.346 172 F CB -0.707 38.297 39.000 0.006 0.000 0.954 172 F HN -0.551 7.611 8.300 0.010 0.144 0.506 173 A N -0.446 122.412 122.820 0.063 0.000 2.531 173 A HA -0.064 nan 4.320 nan 0.000 0.236 173 A C -0.451 177.171 177.584 0.063 0.000 1.062 173 A CA 0.569 52.639 52.037 0.055 0.000 0.760 173 A CB 0.209 19.208 19.000 -0.003 0.000 0.995 173 A HN -0.535 7.489 8.150 -0.035 0.106 0.501 174 K N 0.000 120.445 120.400 0.075 0.000 2.780 174 K HA 0.000 nan 4.320 nan 0.000 0.191 174 K CA 0.000 56.324 56.287 0.061 0.000 0.838 174 K CB 0.000 32.527 32.500 0.045 0.000 1.064 174 K HN 0.000 8.310 8.250 0.099 0.000 0.543