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 2zzd_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIREEVHRHL GTVALMQPAL HQQTHAPAPT EITHTLFRAY TRVPHDVGGE DATA SEQUENCE ADVPIEYHEK EEEIWELNTF ATCECLAWRG VWTAEERRRK QNCDVGQTVY DATA SEQUENCE LGMPYYGRWL LTAARILVDK QFVTLTELHN KIVEMRERVA SGQGLGEYLP DATA SEQUENCE P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.206 58.200 0.010 0.000 1.107 4 S CB 0.000 63.211 63.200 0.018 0.000 0.593 5 I N 1.000 121.568 120.570 -0.004 0.000 2.179 5 I HA -0.132 4.036 4.170 -0.003 0.000 0.242 5 I C 2.674 178.773 176.117 -0.031 0.000 1.088 5 I CA 0.880 62.167 61.300 -0.021 0.000 1.357 5 I CB -0.345 37.639 38.000 -0.028 0.000 1.051 5 I HN 0.560 nan 8.210 nan 0.000 0.409 6 R N 1.031 121.524 120.500 -0.011 0.000 2.096 6 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 6 R C 2.004 178.329 176.300 0.042 0.000 1.127 6 R CA 1.294 57.387 56.100 -0.011 0.000 0.968 6 R CB -0.775 29.570 30.300 0.075 0.000 0.861 6 R HN 0.512 nan 8.270 nan 0.000 0.440 7 E N 0.362 120.608 120.200 0.076 0.000 2.110 7 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 7 E C 1.905 178.544 176.600 0.065 0.000 0.988 7 E CA 1.069 57.529 56.400 0.100 0.000 0.804 7 E CB -0.028 29.710 29.700 0.063 0.000 0.745 7 E HN 0.436 nan 8.360 nan 0.000 0.458 8 E N 0.385 120.597 120.200 0.020 0.000 2.106 8 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 8 E C 2.028 178.629 176.600 0.000 0.000 0.984 8 E CA 0.743 57.150 56.400 0.013 0.000 0.806 8 E CB 0.231 29.925 29.700 -0.010 0.000 0.750 8 E HN 0.025 nan 8.360 nan 0.000 0.458 9 V N 1.130 120.997 119.914 -0.079 0.000 2.295 9 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 9 V C 2.194 178.205 176.094 -0.139 0.000 1.049 9 V CA 2.001 64.207 62.300 -0.156 0.000 1.024 9 V CB -0.612 31.027 31.823 -0.307 0.000 0.648 9 V HN 0.446 nan 8.190 nan 0.000 0.447 10 H N -0.366 118.732 119.070 0.047 0.000 2.423 10 H HA -0.059 4.496 4.556 -0.002 0.000 0.297 10 H C 2.443 177.796 175.328 0.042 0.000 1.075 10 H CA 1.602 57.673 56.048 0.039 0.000 1.342 10 H CB -0.085 29.688 29.762 0.019 0.000 1.395 10 H HN 0.339 nan 8.280 nan 0.000 0.530 11 R N 0.041 120.623 120.500 0.136 0.000 2.092 11 R HA -0.144 4.194 4.340 -0.003 0.000 0.231 11 R C 2.211 178.563 176.300 0.086 0.000 1.119 11 R CA 1.298 57.454 56.100 0.093 0.000 0.970 11 R CB -0.102 30.243 30.300 0.075 0.000 0.864 11 R HN 0.326 nan 8.270 nan 0.000 0.440 12 H N 0.343 119.415 119.070 0.003 0.000 2.321 12 H HA -0.047 4.507 4.556 -0.003 0.000 0.300 12 H C 1.915 177.243 175.328 -0.000 0.000 1.087 12 H CA 2.021 58.064 56.048 -0.007 0.000 1.319 12 H CB -0.202 29.544 29.762 -0.026 0.000 1.379 12 H HN 0.134 nan 8.280 nan 0.000 0.501 13 L N -0.537 120.717 121.223 0.052 0.000 2.127 13 L HA -0.128 4.211 4.340 -0.003 0.000 0.211 13 L C 2.698 179.547 176.870 -0.035 0.000 1.089 13 L CA 1.200 56.041 54.840 0.002 0.000 0.757 13 L CB -0.609 41.497 42.059 0.077 0.000 0.899 13 L HN 0.524 nan 8.230 nan 0.000 0.434 14 G N -1.339 107.456 108.800 -0.007 0.000 2.408 14 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.215 14 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.215 14 G C 1.575 176.447 174.900 -0.048 0.000 1.156 14 G CA 0.880 45.972 45.100 -0.014 0.000 0.793 14 G HN 0.240 nan 8.290 nan 0.000 0.535 15 T N 1.404 115.912 114.554 -0.076 0.000 2.777 15 T HA -0.131 4.217 4.350 -0.003 0.000 0.266 15 T C 2.686 177.308 174.700 -0.130 0.000 1.040 15 T CA 1.653 63.699 62.100 -0.091 0.000 1.141 15 T CB -0.379 68.439 68.868 -0.083 0.000 0.868 15 T HN 0.295 nan 8.240 nan 0.000 0.444 16 V N 0.779 120.560 119.914 -0.222 0.000 2.720 16 V HA 0.029 4.147 4.120 -0.003 0.000 0.256 16 V C 2.579 178.612 176.094 -0.101 0.000 1.082 16 V CA 1.253 63.437 62.300 -0.193 0.000 1.101 16 V CB -1.566 30.098 31.823 -0.267 0.000 0.693 16 V HN 0.417 nan 8.190 nan 0.000 0.479 17 A N 0.817 123.590 122.820 -0.079 0.000 2.019 17 A HA 0.015 4.333 4.320 -0.003 0.000 0.219 17 A C 2.180 179.741 177.584 -0.037 0.000 1.164 17 A CA 1.891 53.900 52.037 -0.046 0.000 0.644 17 A CB -0.603 18.378 19.000 -0.032 0.000 0.805 17 A HN 0.600 nan 8.150 nan 0.000 0.449 18 L N -1.432 119.766 121.223 -0.042 0.000 2.191 18 L HA -0.101 4.238 4.340 -0.003 0.000 0.212 18 L C 2.222 179.070 176.870 -0.037 0.000 1.103 18 L CA 1.066 55.885 54.840 -0.035 0.000 0.769 18 L CB -0.383 41.655 42.059 -0.035 0.000 0.908 18 L HN 0.414 nan 8.230 nan 0.000 0.438 19 M N -0.916 118.659 119.600 -0.042 0.000 2.431 19 M HA 0.047 4.525 4.480 -0.003 0.000 0.237 19 M C 0.492 176.776 176.300 -0.027 0.000 1.130 19 M CA -0.189 55.090 55.300 -0.035 0.000 1.002 19 M CB 0.121 32.698 32.600 -0.038 0.000 1.524 19 M HN 0.018 nan 8.290 nan 0.000 0.482 20 Q N 3.053 122.838 119.800 -0.024 0.000 2.247 20 Q HA 0.094 4.432 4.340 -0.003 0.000 0.288 20 Q C -2.257 173.739 176.000 -0.006 0.000 1.079 20 Q CA -0.699 55.096 55.803 -0.013 0.000 0.932 20 Q CB 0.122 28.855 28.738 -0.009 0.000 1.133 20 Q HN 0.064 nan 8.270 nan 0.000 0.377 21 P HA 0.333 nan 4.420 nan 0.000 0.269 21 P C -1.527 175.783 177.300 0.018 0.000 1.209 21 P CA 0.044 63.148 63.100 0.007 0.000 0.776 21 P CB 1.098 32.803 31.700 0.008 0.000 0.876 22 A N 2.065 124.903 122.820 0.030 0.000 2.610 22 A HA 0.577 4.895 4.320 -0.003 0.000 0.291 22 A C -1.571 176.054 177.584 0.068 0.000 1.086 22 A CA -0.679 51.388 52.037 0.050 0.000 0.677 22 A CB 0.882 19.924 19.000 0.071 0.000 1.278 22 A HN 0.424 nan 8.150 nan 0.000 0.414 23 L N 2.140 123.403 121.223 0.067 0.000 2.270 23 L HA 0.318 4.656 4.340 -0.003 0.000 0.286 23 L C -0.340 176.586 176.870 0.094 0.000 1.059 23 L CA -0.365 54.516 54.840 0.068 0.000 0.839 23 L CB 0.523 42.606 42.059 0.039 0.000 1.221 23 L HN 0.828 nan 8.230 nan 0.000 0.431 24 H N 3.772 122.852 119.070 0.016 0.000 2.741 24 H HA 0.151 4.705 4.556 -0.003 0.000 0.282 24 H C -0.281 175.062 175.328 0.025 0.000 1.122 24 H CA -0.075 55.984 56.048 0.018 0.000 1.293 24 H CB 0.707 30.480 29.762 0.018 0.000 1.415 24 H HN 0.495 nan 8.280 nan 0.000 0.472 25 Q N 5.176 124.844 119.800 -0.219 0.000 2.430 25 Q HA 0.174 4.513 4.340 -0.003 0.000 0.245 25 Q C -0.642 175.225 176.000 -0.222 0.000 1.021 25 Q CA -0.781 54.938 55.803 -0.140 0.000 0.867 25 Q CB 0.552 29.250 28.738 -0.066 0.000 1.210 25 Q HN 0.743 nan 8.270 nan 0.000 0.487 26 Q N 1.665 121.377 119.800 -0.147 0.000 2.364 26 Q HA 0.100 4.438 4.340 -0.003 0.000 0.267 26 Q C -0.284 175.625 176.000 -0.151 0.000 0.999 26 Q CA 0.465 56.176 55.803 -0.153 0.000 0.886 26 Q CB 0.803 29.564 28.738 0.039 0.000 1.243 26 Q HN 0.576 nan 8.270 nan 0.000 0.415 27 T N -0.659 113.728 114.554 -0.278 0.000 2.770 27 T HA 0.319 4.667 4.350 -0.003 0.000 0.283 27 T C -0.488 173.981 174.700 -0.384 0.000 0.988 27 T CA -0.870 61.111 62.100 -0.197 0.000 0.957 27 T CB 0.708 69.526 68.868 -0.084 0.000 0.930 27 T HN 0.509 nan 8.240 nan 0.000 0.443 28 H N 2.794 121.856 119.070 -0.012 0.000 2.418 28 H HA 0.507 5.062 4.556 -0.003 0.000 0.238 28 H C 0.816 176.129 175.328 -0.025 0.000 1.403 28 H CA -0.161 55.878 56.048 -0.015 0.000 1.419 28 H CB 0.463 30.222 29.762 -0.004 0.000 1.463 28 H HN 1.167 nan 8.280 nan 0.000 0.515 29 A N 2.661 125.487 122.820 0.009 0.000 2.416 29 A HA -0.162 4.156 4.320 -0.003 0.000 0.293 29 A C -2.055 175.527 177.584 -0.003 0.000 1.452 29 A CA -0.524 51.503 52.037 -0.017 0.000 0.738 29 A CB -1.930 17.072 19.000 0.003 0.000 1.123 29 A HN 0.398 nan 8.150 nan 0.000 0.389 30 P HA 0.456 nan 4.420 nan 0.000 0.268 30 P C 0.622 177.924 177.300 0.003 0.000 1.208 30 P CA 0.420 63.524 63.100 0.006 0.000 0.777 30 P CB 0.523 32.228 31.700 0.008 0.000 0.875 31 A N 3.727 126.556 122.820 0.016 0.000 2.346 31 A HA 0.280 4.598 4.320 -0.003 0.000 0.252 31 A C -1.302 176.296 177.584 0.024 0.000 1.089 31 A CA -0.848 51.199 52.037 0.016 0.000 0.797 31 A CB -0.913 18.098 19.000 0.019 0.000 1.047 31 A HN 0.425 nan 8.150 nan 0.000 0.494 32 P HA -0.148 nan 4.420 nan 0.000 0.218 32 P C 1.414 178.742 177.300 0.047 0.000 1.148 32 P CA 2.125 65.251 63.100 0.042 0.000 0.822 32 P CB -0.122 31.600 31.700 0.036 0.000 0.784 33 T N -3.682 110.893 114.554 0.035 0.000 3.098 33 T HA -0.046 4.302 4.350 -0.003 0.000 0.266 33 T C 1.246 175.971 174.700 0.042 0.000 1.145 33 T CA 0.859 62.980 62.100 0.034 0.000 1.092 33 T CB -0.467 68.416 68.868 0.025 0.000 0.908 33 T HN 0.073 nan 8.240 nan 0.000 0.526 34 E N 0.421 120.649 120.200 0.047 0.000 2.481 34 E HA 0.237 4.585 4.350 -0.003 0.000 0.198 34 E C 0.004 176.651 176.600 0.078 0.000 1.027 34 E CA -0.083 56.349 56.400 0.054 0.000 0.900 34 E CB 0.411 30.139 29.700 0.046 0.000 0.993 34 E HN 0.500 nan 8.360 nan 0.000 0.482 35 I N 2.812 123.438 120.570 0.093 0.000 2.328 35 I HA 0.100 4.269 4.170 -0.003 0.000 0.287 35 I C 0.870 177.070 176.117 0.139 0.000 1.012 35 I CA -0.299 61.086 61.300 0.141 0.000 1.195 35 I CB 0.611 38.717 38.000 0.175 0.000 1.350 35 I HN -0.162 nan 8.210 nan 0.000 0.464 36 T N 1.321 115.954 114.554 0.131 0.000 2.824 36 T HA 0.158 4.506 4.350 -0.003 0.000 0.277 36 T C 1.266 176.062 174.700 0.161 0.000 0.975 36 T CA -0.127 62.045 62.100 0.120 0.000 0.966 36 T CB 1.186 70.108 68.868 0.091 0.000 1.054 36 T HN 0.631 nan 8.240 nan 0.000 0.533 37 H N 0.283 119.397 119.070 0.074 0.000 2.387 37 H HA -0.032 4.523 4.556 -0.003 0.000 0.299 37 H C 1.980 177.389 175.328 0.135 0.000 1.090 37 H CA 2.497 58.596 56.048 0.084 0.000 1.332 37 H CB -0.834 28.940 29.762 0.020 0.000 1.386 37 H HN 0.686 nan 8.280 nan 0.000 0.516 38 T N 0.837 115.380 114.554 -0.018 0.000 2.684 38 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 38 T C 2.210 176.859 174.700 -0.086 0.000 1.036 38 T CA 1.575 63.628 62.100 -0.077 0.000 1.148 38 T CB -0.320 68.548 68.868 -0.001 0.000 0.863 38 T HN 0.259 nan 8.240 nan 0.000 0.436 39 L N -0.385 120.834 121.223 -0.007 0.000 2.093 39 L HA 0.027 4.366 4.340 -0.003 0.000 0.208 39 L C 2.235 179.155 176.870 0.084 0.000 1.085 39 L CA 1.057 55.892 54.840 -0.009 0.000 0.755 39 L CB -0.486 41.640 42.059 0.111 0.000 0.904 39 L HN 0.212 nan 8.230 nan 0.000 0.435 40 F N 0.844 120.795 119.950 0.000 0.000 2.095 40 F HA -0.269 4.256 4.527 -0.003 0.000 0.298 40 F C 2.848 178.618 175.800 -0.050 0.000 1.104 40 F CA 1.677 59.692 58.000 0.026 0.000 1.232 40 F CB -0.145 38.855 39.000 -0.001 0.000 0.987 40 F HN -0.122 nan 8.300 nan 0.000 0.475 41 R N 0.235 120.744 120.500 0.015 0.000 2.096 41 R HA -0.137 4.202 4.340 -0.003 0.000 0.235 41 R C 2.307 178.539 176.300 -0.114 0.000 1.127 41 R CA 1.248 57.309 56.100 -0.065 0.000 0.968 41 R CB -0.582 29.609 30.300 -0.181 0.000 0.861 41 R HN 0.387 nan 8.270 nan 0.000 0.440 42 A N -0.228 122.497 122.820 -0.158 0.000 1.930 42 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 42 A C 1.747 179.187 177.584 -0.241 0.000 1.175 42 A CA 1.018 52.926 52.037 -0.215 0.000 0.627 42 A CB -0.576 18.244 19.000 -0.299 0.000 0.815 42 A HN 0.431 nan 8.150 nan 0.000 0.443 43 Y N 0.739 120.937 120.300 -0.169 0.000 2.337 43 Y HA -0.082 4.467 4.550 -0.003 0.000 0.293 43 Y C 2.829 178.586 175.900 -0.239 0.000 1.123 43 Y CA 1.615 59.599 58.100 -0.193 0.000 1.201 43 Y CB -0.445 37.883 38.460 -0.220 0.000 1.011 43 Y HN 0.464 nan 8.280 nan 0.000 0.545 44 T N -1.255 113.194 114.554 -0.174 0.000 3.107 44 T HA 0.143 4.491 4.350 -0.003 0.000 0.249 44 T C 0.657 175.285 174.700 -0.120 0.000 1.096 44 T CA -0.531 61.441 62.100 -0.214 0.000 1.012 44 T CB -0.361 68.262 68.868 -0.408 0.000 0.977 44 T HN 0.094 nan 8.240 nan 0.000 0.527 45 R N 1.839 122.283 120.500 -0.094 0.000 2.774 45 R HA 0.466 4.804 4.340 -0.003 0.000 0.269 45 R C -0.101 176.151 176.300 -0.081 0.000 1.068 45 R CA -0.599 55.462 56.100 -0.065 0.000 1.180 45 R CB -0.471 29.797 30.300 -0.054 0.000 1.077 45 R HN 0.131 nan 8.270 nan 0.000 0.513 46 V N -1.118 118.753 119.914 -0.071 0.000 2.432 46 V HA 0.278 4.396 4.120 -0.003 0.000 0.271 46 V C -1.667 174.344 176.094 -0.139 0.000 1.046 46 V CA -1.866 60.346 62.300 -0.147 0.000 0.945 46 V CB 0.898 32.604 31.823 -0.195 0.000 0.992 46 V HN 0.882 nan 8.190 nan 0.000 0.471 47 P HA -0.225 nan 4.420 nan 0.000 0.220 47 P C 1.274 178.274 177.300 -0.501 0.000 1.144 47 P CA 2.187 65.062 63.100 -0.374 0.000 0.800 47 P CB -0.218 31.196 31.700 -0.477 0.000 0.772 48 H N -1.950 116.744 119.070 -0.628 0.000 2.546 48 H HA 0.071 4.625 4.556 -0.002 0.000 0.277 48 H C 0.417 175.690 175.328 -0.093 0.000 1.004 48 H CA -0.201 55.626 56.048 -0.367 0.000 1.231 48 H CB -0.415 29.219 29.762 -0.213 0.000 1.382 48 H HN -0.042 nan 8.280 nan 0.000 0.580 49 D N 2.211 122.672 120.400 0.101 0.000 2.558 49 D HA 0.003 4.641 4.640 -0.003 0.000 0.221 49 D C 1.231 177.533 176.300 0.004 0.000 1.143 49 D CA -0.210 53.775 54.000 -0.025 0.000 1.010 49 D CB 0.738 41.553 40.800 0.025 0.000 1.068 49 D HN 0.414 nan 8.370 nan 0.000 0.511 50 V N 0.924 120.850 119.914 0.021 0.000 3.643 50 V HA 0.455 4.574 4.120 -0.003 0.000 0.280 50 V C 1.173 177.280 176.094 0.023 0.000 1.351 50 V CA 0.039 62.366 62.300 0.045 0.000 1.073 50 V CB -0.223 31.661 31.823 0.101 0.000 0.863 50 V HN 0.327 nan 8.190 nan 0.000 0.436 51 G N 0.634 109.435 108.800 0.001 0.000 2.225 51 G HA2 0.414 4.372 3.960 -0.003 0.000 0.245 51 G HA3 0.414 4.372 3.960 -0.003 0.000 0.245 51 G C 1.194 176.095 174.900 0.001 0.000 1.249 51 G CA 0.625 45.724 45.100 -0.002 0.000 0.919 51 G HN 1.623 nan 8.290 nan 0.000 0.486 52 G N 1.709 110.513 108.800 0.006 0.000 2.213 52 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.236 52 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.236 52 G C 0.319 175.224 174.900 0.009 0.000 0.991 52 G CA 0.281 45.384 45.100 0.006 0.000 0.629 52 G HN 0.779 nan 8.290 nan 0.000 0.517 53 E N 1.113 121.321 120.200 0.013 0.000 2.360 53 E HA 0.509 4.857 4.350 -0.003 0.000 0.269 53 E C 0.850 177.459 176.600 0.016 0.000 1.022 53 E CA 0.119 56.528 56.400 0.014 0.000 0.887 53 E CB 0.970 30.683 29.700 0.022 0.000 0.990 53 E HN 0.682 nan 8.360 nan 0.000 0.426 54 A N 3.439 126.267 122.820 0.012 0.000 2.462 54 A HA 0.166 4.485 4.320 -0.003 0.000 0.243 54 A C -0.102 177.491 177.584 0.014 0.000 1.076 54 A CA 0.082 52.126 52.037 0.011 0.000 0.773 54 A CB 0.486 19.491 19.000 0.007 0.000 1.010 54 A HN 0.622 nan 8.150 nan 0.000 0.493 55 D N -0.333 120.075 120.400 0.013 0.000 2.615 55 D HA 0.448 5.086 4.640 -0.003 0.000 0.267 55 D C -0.486 175.815 176.300 0.001 0.000 1.236 55 D CA 0.023 54.030 54.000 0.012 0.000 0.839 55 D CB 2.070 42.883 40.800 0.023 0.000 1.380 55 D HN 0.674 nan 8.370 nan 0.000 0.433 56 V N -0.752 119.156 119.914 -0.010 0.000 3.262 56 V HA 0.806 4.925 4.120 -0.003 0.000 0.313 56 V C -2.330 173.731 176.094 -0.054 0.000 1.070 56 V CA -1.243 61.042 62.300 -0.025 0.000 1.049 56 V CB 0.440 32.247 31.823 -0.026 0.000 1.157 56 V HN 0.449 nan 8.190 nan 0.000 0.454 57 P HA 0.611 nan 4.420 nan 0.000 0.285 57 P C -0.656 176.535 177.300 -0.182 0.000 1.259 57 P CA -0.235 62.788 63.100 -0.128 0.000 0.794 57 P CB 0.644 32.288 31.700 -0.093 0.000 0.940 58 I N -2.115 118.252 120.570 -0.338 0.000 2.689 58 I HA 0.516 4.684 4.170 -0.003 0.000 0.299 58 I C -0.236 175.598 176.117 -0.471 0.000 1.059 58 I CA -1.281 59.823 61.300 -0.326 0.000 1.055 58 I CB 2.642 40.483 38.000 -0.266 0.000 1.243 58 I HN 0.186 nan 8.210 nan 0.000 0.425 59 E N 4.362 124.410 120.200 -0.254 0.000 2.029 59 E HA 0.155 4.503 4.350 -0.003 0.000 0.276 59 E C -1.221 175.308 176.600 -0.120 0.000 1.163 59 E CA -0.538 55.752 56.400 -0.183 0.000 0.909 59 E CB 0.286 29.935 29.700 -0.085 0.000 1.046 59 E HN 0.508 nan 8.360 nan 0.000 0.406 60 Y N 3.380 123.658 120.300 -0.037 0.000 2.712 60 Y HA 0.018 4.566 4.550 -0.003 0.000 0.333 60 Y C 0.587 176.461 175.900 -0.042 0.000 1.225 60 Y CA 0.406 58.448 58.100 -0.097 0.000 1.499 60 Y CB 0.133 38.528 38.460 -0.107 0.000 1.288 60 Y HN 0.551 nan 8.280 nan 0.000 0.575 61 H N -0.781 118.371 119.070 0.137 0.000 2.797 61 H HA 0.629 5.183 4.556 -0.003 0.000 0.372 61 H C -0.990 174.345 175.328 0.012 0.000 1.168 61 H CA -1.205 54.872 56.048 0.048 0.000 1.163 61 H CB 1.152 30.926 29.762 0.020 0.000 1.778 61 H HN 0.408 nan 8.280 nan 0.000 0.551 62 E N 0.829 121.133 120.200 0.172 0.000 2.280 62 E HA 0.298 4.647 4.350 -0.003 0.000 0.264 62 E C -0.727 175.971 176.600 0.163 0.000 1.064 62 E CA -0.800 55.648 56.400 0.080 0.000 0.900 62 E CB 2.097 31.812 29.700 0.025 0.000 1.123 62 E HN 0.610 nan 8.360 nan 0.000 0.418 63 K N 1.272 121.718 120.400 0.077 0.000 2.482 63 K HA 0.164 4.482 4.320 -0.003 0.000 0.251 63 K C -0.742 175.853 176.600 -0.010 0.000 0.936 63 K CA -0.459 55.863 56.287 0.059 0.000 0.791 63 K CB 1.866 34.415 32.500 0.083 0.000 1.213 63 K HN 0.452 nan 8.250 nan 0.000 0.428 64 E N 2.646 122.834 120.200 -0.020 0.000 2.392 64 E HA -0.008 4.340 4.350 -0.003 0.000 0.264 64 E C -0.897 175.665 176.600 -0.063 0.000 1.024 64 E CA 0.046 56.423 56.400 -0.038 0.000 0.903 64 E CB 0.701 30.384 29.700 -0.029 0.000 0.963 64 E HN 0.427 nan 8.360 nan 0.000 0.432 65 E N 3.310 123.457 120.200 -0.088 0.000 2.316 65 E HA 0.057 4.405 4.350 -0.003 0.000 0.275 65 E C -0.495 176.009 176.600 -0.160 0.000 1.029 65 E CA -0.270 56.043 56.400 -0.144 0.000 0.871 65 E CB 0.844 30.451 29.700 -0.156 0.000 1.022 65 E HN 0.409 nan 8.360 nan 0.000 0.418 66 E N 2.450 122.488 120.200 -0.270 0.000 2.343 66 E HA 0.063 4.412 4.350 -0.003 0.000 0.269 66 E C 1.121 177.585 176.600 -0.227 0.000 1.047 66 E CA -0.094 56.150 56.400 -0.260 0.000 0.874 66 E CB 1.188 30.555 29.700 -0.554 0.000 1.033 66 E HN 0.528 nan 8.360 nan 0.000 0.409 67 I N 1.562 122.133 120.570 0.003 0.000 2.264 67 I HA -0.254 3.914 4.170 -0.003 0.000 0.248 67 I C 2.362 178.585 176.117 0.177 0.000 1.111 67 I CA 1.137 62.491 61.300 0.089 0.000 1.382 67 I CB -0.288 37.825 38.000 0.188 0.000 1.060 67 I HN 0.679 nan 8.210 nan 0.000 0.418 68 W N 1.847 123.288 121.300 0.235 0.000 2.425 68 W HA -0.100 4.559 4.660 -0.002 0.000 0.277 68 W C 1.600 178.107 176.519 -0.021 0.000 1.231 68 W CA 0.670 58.120 57.345 0.174 0.000 1.248 68 W CB -0.908 28.543 29.460 -0.015 0.000 1.117 68 W HN 0.216 nan 8.180 nan 0.000 0.568 69 E N 1.262 120.984 120.200 -0.797 0.000 2.072 69 E HA -0.135 4.214 4.350 -0.003 0.000 0.190 69 E C 2.479 178.614 176.600 -0.774 0.000 0.982 69 E CA 1.393 57.098 56.400 -1.158 0.000 0.803 69 E CB -0.419 28.488 29.700 -1.321 0.000 0.755 69 E HN 0.275 nan 8.360 nan 0.000 0.453 70 L N 1.268 122.242 121.223 -0.415 0.000 2.046 70 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 70 L C 2.082 178.931 176.870 -0.036 0.000 1.077 70 L CA 0.743 55.465 54.840 -0.197 0.000 0.747 70 L CB -0.463 41.529 42.059 -0.112 0.000 0.896 70 L HN 0.138 nan 8.230 nan 0.000 0.432 71 N N -0.593 118.119 118.700 0.019 0.000 2.188 71 N HA -0.119 4.619 4.740 -0.003 0.000 0.184 71 N C 1.860 177.452 175.510 0.137 0.000 1.018 71 N CA 1.616 54.731 53.050 0.108 0.000 0.858 71 N CB -0.373 38.224 38.487 0.184 0.000 0.989 71 N HN 0.246 nan 8.380 nan 0.000 0.426 72 T N 0.894 115.528 114.554 0.133 0.000 2.708 72 T HA -0.098 4.251 4.350 -0.003 0.000 0.266 72 T C 1.637 176.477 174.700 0.234 0.000 1.037 72 T CA 0.683 62.916 62.100 0.221 0.000 1.146 72 T CB -0.402 68.643 68.868 0.294 0.000 0.865 72 T HN 0.179 nan 8.240 nan 0.000 0.435 73 F N 2.255 122.162 119.950 -0.071 0.000 2.102 73 F HA -0.027 4.499 4.527 -0.002 0.000 0.298 73 F C 2.432 178.320 175.800 0.147 0.000 1.105 73 F CA 1.020 59.025 58.000 0.009 0.000 1.239 73 F CB -0.722 38.177 39.000 -0.168 0.000 0.991 73 F HN 0.139 nan 8.300 nan 0.000 0.474 74 A N -0.747 122.120 122.820 0.079 0.000 1.902 74 A HA -0.166 4.153 4.320 -0.003 0.000 0.217 74 A C 2.212 179.832 177.584 0.059 0.000 1.181 74 A CA 2.215 54.273 52.037 0.034 0.000 0.623 74 A CB -1.434 17.631 19.000 0.108 0.000 0.818 74 A HN 0.436 nan 8.150 nan 0.000 0.443 75 T N -0.793 113.828 114.554 0.113 0.000 2.746 75 T HA -0.184 4.165 4.350 -0.003 0.000 0.267 75 T C 1.917 176.725 174.700 0.180 0.000 1.039 75 T CA 1.658 63.837 62.100 0.131 0.000 1.142 75 T CB -0.614 68.342 68.868 0.146 0.000 0.866 75 T HN 0.594 nan 8.240 nan 0.000 0.444 76 C N 1.434 120.897 119.300 0.272 0.000 2.429 76 C HA -0.004 4.455 4.460 -0.003 0.000 0.277 76 C C 2.808 178.017 174.990 0.364 0.000 1.262 76 C CA 0.330 59.628 59.018 0.466 0.000 1.733 76 C CB -0.832 27.289 27.740 0.635 0.000 2.010 76 C HN 0.524 nan 8.230 nan 0.000 0.483 77 E N -0.255 119.997 120.200 0.087 0.000 2.152 77 E HA -0.130 4.219 4.350 -0.003 0.000 0.192 77 E C 2.167 178.901 176.600 0.222 0.000 0.983 77 E CA 0.959 57.393 56.400 0.057 0.000 0.818 77 E CB -0.447 29.142 29.700 -0.185 0.000 0.758 77 E HN 0.666 nan 8.360 nan 0.000 0.467 78 C N 0.587 120.023 119.300 0.226 0.000 2.440 78 C HA -0.024 4.434 4.460 -0.003 0.000 0.278 78 C C 2.807 177.906 174.990 0.182 0.000 1.295 78 C CA 0.221 59.413 59.018 0.291 0.000 1.738 78 C CB -1.039 26.811 27.740 0.184 0.000 1.987 78 C HN 0.359 nan 8.230 nan 0.000 0.492 79 L N 0.823 122.132 121.223 0.143 0.000 2.083 79 L HA -0.153 4.186 4.340 -0.003 0.000 0.209 79 L C 2.798 179.778 176.870 0.183 0.000 1.083 79 L CA 1.572 56.414 54.840 0.004 0.000 0.752 79 L CB -0.588 41.332 42.059 -0.231 0.000 0.899 79 L HN 0.355 nan 8.230 nan 0.000 0.433 80 A N -0.743 122.347 122.820 0.450 0.000 1.872 80 A HA -0.238 4.080 4.320 -0.003 0.000 0.214 80 A C 1.993 179.776 177.584 0.331 0.000 1.187 80 A CA 1.011 53.323 52.037 0.459 0.000 0.614 80 A CB -0.978 18.215 19.000 0.320 0.000 0.826 80 A HN 0.605 nan 8.150 nan 0.000 0.442 81 W N 1.369 122.723 121.300 0.091 0.000 2.321 81 W HA -0.148 4.511 4.660 -0.002 0.000 0.306 81 W C 1.239 177.777 176.519 0.031 0.000 1.217 81 W CA 1.799 59.173 57.345 0.047 0.000 1.257 81 W CB -0.205 29.272 29.460 0.029 0.000 1.145 81 W HN 0.144 nan 8.180 nan 0.000 0.509 82 R N 0.265 120.797 120.500 0.053 0.000 2.391 82 R HA 0.218 4.556 4.340 -0.003 0.000 0.249 82 R C 1.546 177.812 176.300 -0.057 0.000 0.957 82 R CA 0.533 56.547 56.100 -0.142 0.000 1.093 82 R CB -1.039 29.090 30.300 -0.285 0.000 1.156 82 R HN 0.308 nan 8.270 nan 0.000 0.526 83 G N 0.102 108.935 108.800 0.056 0.000 2.148 83 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.254 83 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.254 83 G C 0.877 175.816 174.900 0.065 0.000 0.981 83 G CA 0.447 45.592 45.100 0.074 0.000 0.670 83 G HN 0.260 nan 8.290 nan 0.000 0.528 84 V N -1.027 118.884 119.914 -0.005 0.000 2.548 84 V HA 0.242 4.360 4.120 -0.003 0.000 0.249 84 V C 1.153 177.340 176.094 0.155 0.000 1.055 84 V CA 2.388 64.646 62.300 -0.070 0.000 1.065 84 V CB -0.643 30.945 31.823 -0.392 0.000 0.681 84 V HN 1.057 nan 8.190 nan 0.000 0.462 85 W N -1.374 119.957 121.300 0.052 0.000 2.989 85 W HA 0.586 5.244 4.660 -0.002 0.000 0.344 85 W C -0.611 175.930 176.519 0.037 0.000 1.233 85 W CA -1.126 56.248 57.345 0.049 0.000 1.187 85 W CB -0.076 29.407 29.460 0.040 0.000 1.443 85 W HN -0.085 nan 8.180 nan 0.000 0.573 86 T N -1.709 112.951 114.554 0.176 0.000 2.944 86 T HA 0.613 4.962 4.350 -0.003 0.000 0.284 86 T C 1.012 175.564 174.700 -0.246 0.000 1.010 86 T CA 0.060 62.164 62.100 0.007 0.000 1.025 86 T CB 1.641 70.515 68.868 0.011 0.000 1.079 86 T HN 1.140 nan 8.240 nan 0.000 0.516 87 A N 0.192 122.873 122.820 -0.232 0.000 1.972 87 A HA -0.047 4.272 4.320 -0.003 0.000 0.219 87 A C 2.251 179.633 177.584 -0.336 0.000 1.169 87 A CA 1.004 52.829 52.037 -0.353 0.000 0.635 87 A CB -0.798 18.089 19.000 -0.188 0.000 0.810 87 A HN 0.844 nan 8.150 nan 0.000 0.446 88 E N 0.172 120.252 120.200 -0.199 0.000 2.106 88 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 88 E C 1.894 178.387 176.600 -0.178 0.000 0.984 88 E CA 1.205 57.514 56.400 -0.153 0.000 0.806 88 E CB -0.272 29.382 29.700 -0.077 0.000 0.750 88 E HN 0.776 nan 8.360 nan 0.000 0.458 89 E N 0.305 120.402 120.200 -0.171 0.000 2.110 89 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 89 E C 2.218 178.670 176.600 -0.247 0.000 0.988 89 E CA 0.717 57.051 56.400 -0.110 0.000 0.804 89 E CB -0.085 29.641 29.700 0.043 0.000 0.745 89 E HN 0.081 nan 8.360 nan 0.000 0.458 90 R N 1.257 121.374 120.500 -0.638 0.000 2.073 90 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 90 R C 2.271 178.238 176.300 -0.556 0.000 1.134 90 R CA 1.379 56.880 56.100 -0.998 0.000 0.952 90 R CB -0.001 29.287 30.300 -1.687 0.000 0.850 90 R HN 0.031 nan 8.270 nan 0.000 0.433 91 R N 0.034 120.264 120.500 -0.451 0.000 2.083 91 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 91 R C 2.561 178.724 176.300 -0.229 0.000 1.137 91 R CA 1.519 57.434 56.100 -0.308 0.000 0.951 91 R CB -0.520 29.667 30.300 -0.187 0.000 0.851 91 R HN 0.217 nan 8.270 nan 0.000 0.434 92 R N 1.896 122.279 120.500 -0.195 0.000 2.091 92 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 92 R C 1.653 177.860 176.300 -0.155 0.000 1.136 92 R CA 1.778 57.773 56.100 -0.176 0.000 0.959 92 R CB -0.064 30.165 30.300 -0.119 0.000 0.856 92 R HN 0.213 nan 8.270 nan 0.000 0.437 93 K N 0.015 120.347 120.400 -0.114 0.000 2.103 93 K HA -0.127 4.191 4.320 -0.003 0.000 0.204 93 K C 2.233 178.800 176.600 -0.055 0.000 1.052 93 K CA 1.305 57.565 56.287 -0.045 0.000 0.945 93 K CB -0.115 32.421 32.500 0.060 0.000 0.722 93 K HN 0.291 nan 8.250 nan 0.000 0.443 94 Q N 0.656 120.383 119.800 -0.121 0.000 2.096 94 Q HA -0.057 4.281 4.340 -0.003 0.000 0.197 94 Q C 1.008 176.972 176.000 -0.061 0.000 0.964 94 Q CA 1.093 56.821 55.803 -0.124 0.000 0.838 94 Q CB 0.324 28.868 28.738 -0.323 0.000 0.906 94 Q HN 0.243 nan 8.270 nan 0.000 0.444 95 N N -1.158 117.481 118.700 -0.101 0.000 2.254 95 N HA 0.085 4.823 4.740 -0.003 0.000 0.190 95 N C 0.662 175.990 175.510 -0.304 0.000 1.107 95 N CA 0.297 53.339 53.050 -0.014 0.000 0.869 95 N CB 0.722 39.248 38.487 0.066 0.000 0.983 95 N HN 0.239 nan 8.380 nan 0.000 0.487 96 C N -0.481 118.639 119.300 -0.300 0.000 2.646 96 C HA 0.186 4.644 4.460 -0.003 0.000 0.428 96 C C 1.853 176.726 174.990 -0.197 0.000 1.492 96 C CA -0.182 58.618 59.018 -0.364 0.000 2.538 96 C CB -0.141 27.327 27.740 -0.454 0.000 2.609 96 C HN 0.190 nan 8.230 nan 0.000 0.594 97 D N 2.405 122.725 120.400 -0.133 0.000 2.221 97 D HA -0.126 4.512 4.640 -0.003 0.000 0.204 97 D C 2.099 178.380 176.300 -0.031 0.000 0.982 97 D CA 1.587 55.544 54.000 -0.071 0.000 0.857 97 D CB -0.403 40.371 40.800 -0.042 0.000 0.934 97 D HN 0.507 nan 8.370 nan 0.000 0.475 98 V N -2.365 117.544 119.914 -0.008 0.000 2.867 98 V HA 0.137 4.255 4.120 -0.003 0.000 0.260 98 V C 1.187 177.309 176.094 0.046 0.000 1.099 98 V CA 0.820 63.146 62.300 0.043 0.000 1.122 98 V CB -1.324 30.558 31.823 0.098 0.000 0.708 98 V HN 0.261 nan 8.190 nan 0.000 0.490 99 G N -0.273 108.535 108.800 0.012 0.000 2.705 99 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.686 99 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.686 99 G C -0.114 174.830 174.900 0.074 0.000 1.285 99 G CA 0.347 45.458 45.100 0.017 0.000 0.800 99 G HN 0.636 nan 8.290 nan 0.000 0.611 100 Q N -0.138 119.697 119.800 0.059 0.000 2.096 100 Q HA -0.124 4.215 4.340 -0.003 0.000 0.208 100 Q C 2.770 178.859 176.000 0.148 0.000 0.993 100 Q CA 3.598 59.466 55.803 0.108 0.000 0.862 100 Q CB -0.665 28.115 28.738 0.071 0.000 0.915 100 Q HN 0.868 nan 8.270 nan 0.000 0.416 101 T N -0.503 114.113 114.554 0.104 0.000 2.643 101 T HA -0.115 4.234 4.350 -0.003 0.000 0.264 101 T C 1.775 176.536 174.700 0.101 0.000 1.045 101 T CA 1.617 63.772 62.100 0.091 0.000 1.155 101 T CB -0.501 68.406 68.868 0.066 0.000 0.863 101 T HN 0.130 nan 8.240 nan 0.000 0.420 102 V N 0.457 120.434 119.914 0.106 0.000 2.515 102 V HA -0.142 3.976 4.120 -0.003 0.000 0.250 102 V C 2.040 178.212 176.094 0.130 0.000 1.058 102 V CA 1.384 63.747 62.300 0.105 0.000 1.064 102 V CB -0.752 31.130 31.823 0.099 0.000 0.675 102 V HN 0.489 nan 8.190 nan 0.000 0.461 103 Y N 0.327 120.654 120.300 0.046 0.000 2.193 103 Y HA -0.216 4.332 4.550 -0.003 0.000 0.285 103 Y C 1.988 177.932 175.900 0.073 0.000 1.166 103 Y CA 1.813 59.945 58.100 0.053 0.000 1.181 103 Y CB 0.018 38.501 38.460 0.038 0.000 0.976 103 Y HN 0.193 nan 8.280 nan 0.000 0.520 104 L N -1.988 119.236 121.223 0.003 0.000 2.638 104 L HA 0.243 4.581 4.340 -0.003 0.000 0.232 104 L C 2.341 179.210 176.870 -0.001 0.000 1.099 104 L CA 0.554 55.361 54.840 -0.055 0.000 0.883 104 L CB -0.113 41.968 42.059 0.037 0.000 1.136 104 L HN 0.202 nan 8.230 nan 0.000 0.492 105 G N -0.338 108.482 108.800 0.034 0.000 2.494 105 G HA2 0.050 4.008 3.960 -0.003 0.000 0.216 105 G HA3 0.050 4.008 3.960 -0.003 0.000 0.216 105 G C 0.893 175.823 174.900 0.050 0.000 1.140 105 G CA 0.096 45.222 45.100 0.044 0.000 0.801 105 G HN -0.056 nan 8.290 nan 0.000 0.536 106 M N 0.371 120.003 119.600 0.054 0.000 2.613 106 M HA 0.403 4.881 4.480 -0.003 0.000 0.301 106 M C -2.481 173.879 176.300 0.100 0.000 1.205 106 M CA -2.252 53.098 55.300 0.083 0.000 0.950 106 M CB 1.092 33.749 32.600 0.096 0.000 1.585 106 M HN -0.209 nan 8.290 nan 0.000 0.490 107 P HA 0.130 nan 4.420 nan 0.000 0.276 107 P C 0.307 177.766 177.300 0.264 0.000 1.244 107 P CA -0.232 62.999 63.100 0.218 0.000 0.801 107 P CB 0.510 32.387 31.700 0.296 0.000 1.006 108 Y N 1.753 122.107 120.300 0.089 0.000 2.014 108 Y HA -0.349 4.200 4.550 -0.002 0.000 0.272 108 Y C 1.712 177.734 175.900 0.203 0.000 1.164 108 Y CA 1.936 60.074 58.100 0.064 0.000 1.114 108 Y CB -0.970 37.439 38.460 -0.085 0.000 0.961 108 Y HN 0.305 nan 8.280 nan 0.000 0.489 109 Y N 0.470 120.974 120.300 0.341 0.000 2.509 109 Y HA 0.024 4.572 4.550 -0.003 0.000 0.293 109 Y C 2.504 178.713 175.900 0.516 0.000 1.133 109 Y CA 0.823 59.059 58.100 0.226 0.000 1.283 109 Y CB -0.870 37.538 38.460 -0.088 0.000 1.001 109 Y HN 0.303 nan 8.280 nan 0.000 0.555 110 G N -0.310 108.873 108.800 0.639 0.000 2.408 110 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 110 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 110 G C 1.839 176.946 174.900 0.346 0.000 1.150 110 G CA 0.484 45.871 45.100 0.479 0.000 0.776 110 G HN 0.292 nan 8.290 nan 0.000 0.542 111 R N -1.006 119.676 120.500 0.303 0.000 2.090 111 R HA -0.035 4.304 4.340 -0.003 0.000 0.228 111 R C 2.352 178.809 176.300 0.261 0.000 1.110 111 R CA 1.034 57.264 56.100 0.217 0.000 0.973 111 R CB -0.313 30.067 30.300 0.133 0.000 0.869 111 R HN 0.445 nan 8.270 nan 0.000 0.440 112 W N 0.953 122.319 121.300 0.111 0.000 2.335 112 W HA -0.173 4.485 4.660 -0.003 0.000 0.311 112 W C 2.059 178.744 176.519 0.277 0.000 1.213 112 W CA 0.794 58.246 57.345 0.178 0.000 1.274 112 W CB -0.706 28.915 29.460 0.268 0.000 1.148 112 W HN 0.070 nan 8.180 nan 0.000 0.498 113 L N -0.027 121.537 121.223 0.569 0.000 2.027 113 L HA -0.127 4.211 4.340 -0.003 0.000 0.206 113 L C 2.144 179.168 176.870 0.258 0.000 1.074 113 L CA 1.856 56.940 54.840 0.406 0.000 0.745 113 L CB -1.201 41.087 42.059 0.381 0.000 0.898 113 L HN -0.018 nan 8.230 nan 0.000 0.433 114 L N -1.006 120.347 121.223 0.217 0.000 2.079 114 L HA -0.226 4.113 4.340 -0.003 0.000 0.210 114 L C 2.230 179.192 176.870 0.152 0.000 1.081 114 L CA 1.786 56.714 54.840 0.147 0.000 0.752 114 L CB -0.903 41.230 42.059 0.125 0.000 0.896 114 L HN 0.308 nan 8.230 nan 0.000 0.433 115 T N -0.620 114.054 114.554 0.199 0.000 2.951 115 T HA -0.027 4.322 4.350 -0.003 0.000 0.268 115 T C 1.975 176.839 174.700 0.273 0.000 1.073 115 T CA 0.943 63.179 62.100 0.228 0.000 1.134 115 T CB -0.063 68.933 68.868 0.214 0.000 0.884 115 T HN 0.422 nan 8.240 nan 0.000 0.479 116 A N 1.503 124.486 122.820 0.272 0.000 1.930 116 A HA 0.252 4.570 4.320 -0.003 0.000 0.217 116 A C 2.617 180.189 177.584 -0.019 0.000 1.175 116 A CA 1.568 53.670 52.037 0.108 0.000 0.627 116 A CB -0.968 18.149 19.000 0.196 0.000 0.815 116 A HN 0.485 nan 8.150 nan 0.000 0.443 117 A N -0.233 122.619 122.820 0.053 0.000 1.898 117 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 117 A C 2.171 179.760 177.584 0.008 0.000 1.181 117 A CA 1.974 54.026 52.037 0.025 0.000 0.620 117 A CB -0.427 18.602 19.000 0.048 0.000 0.819 117 A HN 0.443 nan 8.150 nan 0.000 0.442 118 R N -0.310 120.213 120.500 0.039 0.000 2.083 118 R HA -0.111 4.227 4.340 -0.003 0.000 0.237 118 R C 1.774 178.082 176.300 0.013 0.000 1.137 118 R CA 1.789 57.913 56.100 0.040 0.000 0.951 118 R CB -0.768 29.581 30.300 0.082 0.000 0.851 118 R HN 0.456 nan 8.270 nan 0.000 0.434 119 I N 0.216 120.767 120.570 -0.031 0.000 2.361 119 I HA -0.165 4.003 4.170 -0.003 0.000 0.251 119 I C 1.590 177.679 176.117 -0.047 0.000 1.133 119 I CA 1.280 62.530 61.300 -0.084 0.000 1.413 119 I CB -0.066 37.681 38.000 -0.421 0.000 1.073 119 I HN 0.223 nan 8.210 nan 0.000 0.424 120 L N -1.125 120.065 121.223 -0.055 0.000 2.046 120 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 120 L C 2.443 179.333 176.870 0.033 0.000 1.077 120 L CA 1.000 55.868 54.840 0.047 0.000 0.747 120 L CB -0.817 41.242 42.059 -0.002 0.000 0.896 120 L HN 0.092 nan 8.230 nan 0.000 0.432 121 V N -0.715 119.190 119.914 -0.015 0.000 2.407 121 V HA -0.193 3.926 4.120 -0.003 0.000 0.245 121 V C 2.051 178.108 176.094 -0.061 0.000 1.041 121 V CA 1.523 63.797 62.300 -0.044 0.000 1.040 121 V CB -0.418 31.376 31.823 -0.048 0.000 0.671 121 V HN 0.367 nan 8.190 nan 0.000 0.455 122 D N 0.353 120.728 120.400 -0.042 0.000 2.178 122 D HA -0.126 4.512 4.640 -0.003 0.000 0.201 122 D C 1.922 178.164 176.300 -0.097 0.000 0.980 122 D CA 1.172 55.144 54.000 -0.047 0.000 0.842 122 D CB -0.090 40.706 40.800 -0.006 0.000 0.948 122 D HN 0.382 nan 8.370 nan 0.000 0.472 123 K N 0.320 120.636 120.400 -0.141 0.000 2.437 123 K HA 0.096 4.415 4.320 -0.003 0.000 0.198 123 K C 0.004 176.253 176.600 -0.585 0.000 1.024 123 K CA -0.044 56.047 56.287 -0.327 0.000 1.148 123 K CB 0.387 32.712 32.500 -0.293 0.000 0.860 123 K HN 0.047 nan 8.250 nan 0.000 0.515 124 Q N -1.223 118.375 119.800 -0.337 0.000 2.480 124 Q HA -0.223 4.115 4.340 -0.003 0.000 0.265 124 Q C 0.141 175.963 176.000 -0.296 0.000 1.072 124 Q CA 0.395 56.031 55.803 -0.279 0.000 1.018 124 Q CB -1.578 27.015 28.738 -0.241 0.000 1.433 124 Q HN 0.305 nan 8.270 nan 0.000 0.513 125 F N -0.583 119.326 119.950 -0.067 0.000 2.456 125 F HA 0.040 4.566 4.527 -0.003 0.000 0.298 125 F C 1.421 177.182 175.800 -0.065 0.000 1.104 125 F CA 0.963 58.921 58.000 -0.070 0.000 1.435 125 F CB 0.495 39.441 39.000 -0.091 0.000 1.078 125 F HN 0.170 nan 8.300 nan 0.000 0.546 126 V N -3.266 116.691 119.914 0.071 0.000 3.049 126 V HA 0.669 4.787 4.120 -0.003 0.000 0.309 126 V C -0.185 175.890 176.094 -0.032 0.000 1.148 126 V CA -0.815 61.495 62.300 0.017 0.000 0.990 126 V CB 1.233 33.063 31.823 0.011 0.000 1.039 126 V HN 0.040 nan 8.190 nan 0.000 0.430 127 T N 0.807 115.333 114.554 -0.046 0.000 2.874 127 T HA 0.463 4.811 4.350 -0.003 0.000 0.281 127 T C 0.870 175.503 174.700 -0.111 0.000 0.994 127 T CA 0.114 62.170 62.100 -0.073 0.000 1.015 127 T CB 1.429 70.259 68.868 -0.063 0.000 1.028 127 T HN 1.041 nan 8.240 nan 0.000 0.523 128 L N 1.332 122.459 121.223 -0.160 0.000 2.131 128 L HA 0.030 4.368 4.340 -0.003 0.000 0.210 128 L C 2.568 179.196 176.870 -0.404 0.000 1.092 128 L CA 1.970 56.628 54.840 -0.303 0.000 0.759 128 L CB -1.403 40.456 42.059 -0.333 0.000 0.903 128 L HN 0.964 nan 8.230 nan 0.000 0.435 129 T N -0.662 113.762 114.554 -0.217 0.000 2.746 129 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 129 T C 1.692 176.361 174.700 -0.051 0.000 1.039 129 T CA 1.708 63.744 62.100 -0.107 0.000 1.142 129 T CB -0.179 68.665 68.868 -0.040 0.000 0.866 129 T HN 0.468 nan 8.240 nan 0.000 0.444 130 E N 0.376 120.543 120.200 -0.056 0.000 2.110 130 E HA -0.080 4.269 4.350 -0.003 0.000 0.193 130 E C 2.104 178.696 176.600 -0.012 0.000 0.988 130 E CA 0.665 57.051 56.400 -0.022 0.000 0.804 130 E CB -0.183 29.504 29.700 -0.021 0.000 0.745 130 E HN 0.229 nan 8.360 nan 0.000 0.458 131 L N 0.490 121.685 121.223 -0.046 0.000 2.027 131 L HA -0.153 4.186 4.340 -0.003 0.000 0.206 131 L C 1.930 178.847 176.870 0.079 0.000 1.074 131 L CA 1.951 56.785 54.840 -0.009 0.000 0.745 131 L CB -0.513 41.519 42.059 -0.045 0.000 0.898 131 L HN 0.157 nan 8.230 nan 0.000 0.433 132 H N -0.853 118.215 119.070 -0.004 0.000 2.319 132 H HA -0.138 4.416 4.556 -0.003 0.000 0.299 132 H C 1.838 177.163 175.328 -0.006 0.000 1.092 132 H CA 1.124 57.169 56.048 -0.006 0.000 1.302 132 H CB 0.085 29.844 29.762 -0.005 0.000 1.373 132 H HN 0.407 nan 8.280 nan 0.000 0.497 133 N N 0.776 119.551 118.700 0.126 0.000 2.120 133 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 133 N C 1.887 177.423 175.510 0.044 0.000 1.024 133 N CA 0.983 54.071 53.050 0.065 0.000 0.852 133 N CB -0.180 38.331 38.487 0.040 0.000 1.003 133 N HN 0.206 nan 8.380 nan 0.000 0.424 134 K N 1.281 121.706 120.400 0.042 0.000 2.097 134 K HA 0.100 4.418 4.320 -0.003 0.000 0.205 134 K C 1.848 178.465 176.600 0.029 0.000 1.050 134 K CA 0.746 57.051 56.287 0.030 0.000 0.938 134 K CB -0.369 32.146 32.500 0.025 0.000 0.718 134 K HN 0.163 nan 8.250 nan 0.000 0.442 135 I N -0.228 120.365 120.570 0.038 0.000 2.226 135 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 135 I C 1.974 178.096 176.117 0.008 0.000 1.100 135 I CA 0.822 62.134 61.300 0.021 0.000 1.374 135 I CB -0.169 37.847 38.000 0.026 0.000 1.057 135 I HN -0.066 nan 8.210 nan 0.000 0.413 136 V N 0.735 120.658 119.914 0.014 0.000 2.343 136 V HA -0.311 3.807 4.120 -0.003 0.000 0.247 136 V C 2.493 178.590 176.094 0.006 0.000 1.051 136 V CA 2.131 64.433 62.300 0.004 0.000 1.036 136 V CB -0.615 31.212 31.823 0.008 0.000 0.654 136 V HN 0.498 nan 8.190 nan 0.000 0.451 137 E N -0.421 119.786 120.200 0.012 0.000 2.051 137 E HA -0.248 4.100 4.350 -0.003 0.000 0.192 137 E C 2.321 178.928 176.600 0.012 0.000 0.991 137 E CA 1.516 57.923 56.400 0.012 0.000 0.799 137 E CB -0.059 29.650 29.700 0.015 0.000 0.748 137 E HN 0.378 nan 8.360 nan 0.000 0.449 138 M N 0.363 119.970 119.600 0.012 0.000 2.117 138 M HA -0.136 4.343 4.480 -0.003 0.000 0.262 138 M C 2.261 178.564 176.300 0.006 0.000 1.065 138 M CA 1.517 56.825 55.300 0.014 0.000 1.114 138 M CB -1.063 31.544 32.600 0.010 0.000 1.361 138 M HN 0.100 nan 8.290 nan 0.000 0.408 139 R N 0.150 120.648 120.500 -0.003 0.000 2.081 139 R HA -0.143 4.196 4.340 -0.003 0.000 0.235 139 R C 2.141 178.439 176.300 -0.002 0.000 1.131 139 R CA 1.416 57.510 56.100 -0.009 0.000 0.960 139 R CB -0.302 29.989 30.300 -0.016 0.000 0.856 139 R HN 0.534 nan 8.270 nan 0.000 0.436 140 E N 0.021 120.221 120.200 0.001 0.000 2.150 140 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 140 E C 2.070 178.674 176.600 0.007 0.000 0.985 140 E CA 0.645 57.047 56.400 0.003 0.000 0.814 140 E CB -0.020 29.682 29.700 0.003 0.000 0.752 140 E HN 0.212 nan 8.360 nan 0.000 0.466 141 R N 0.640 121.146 120.500 0.011 0.000 2.081 141 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 141 R C 2.187 178.497 176.300 0.017 0.000 1.131 141 R CA 1.037 57.146 56.100 0.015 0.000 0.960 141 R CB -0.034 30.279 30.300 0.021 0.000 0.856 141 R HN 0.036 nan 8.270 nan 0.000 0.436 142 V N 0.672 120.596 119.914 0.016 0.000 2.379 142 V HA -0.166 3.952 4.120 -0.003 0.000 0.245 142 V C 2.394 178.495 176.094 0.011 0.000 1.044 142 V CA 1.838 64.148 62.300 0.017 0.000 1.036 142 V CB -0.522 31.308 31.823 0.012 0.000 0.664 142 V HN 0.512 nan 8.190 nan 0.000 0.453 143 A N 0.581 123.405 122.820 0.006 0.000 1.972 143 A HA -0.161 4.158 4.320 -0.003 0.000 0.219 143 A C 2.327 179.914 177.584 0.005 0.000 1.169 143 A CA 1.944 53.983 52.037 0.004 0.000 0.635 143 A CB -0.553 18.447 19.000 0.000 0.000 0.810 143 A HN 0.684 nan 8.150 nan 0.000 0.446 144 S N -1.756 113.948 115.700 0.007 0.000 2.631 144 S HA 0.384 4.852 4.470 -0.003 0.000 0.217 144 S C 1.302 175.907 174.600 0.009 0.000 0.958 144 S CA 0.931 59.135 58.200 0.007 0.000 0.920 144 S CB -0.453 62.751 63.200 0.007 0.000 0.776 144 S HN 1.894 nan 8.310 nan 0.000 0.517 145 G N 1.178 109.985 108.800 0.011 0.000 2.153 145 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.252 145 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.252 145 G C 0.475 175.383 174.900 0.014 0.000 0.994 145 G CA 0.471 45.578 45.100 0.012 0.000 0.698 145 G HN 0.592 nan 8.290 nan 0.000 0.521 146 Q N -0.267 119.542 119.800 0.015 0.000 2.403 146 Q HA 0.424 4.762 4.340 -0.003 0.000 0.203 146 Q C 1.612 177.624 176.000 0.020 0.000 0.932 146 Q CA 0.554 56.367 55.803 0.015 0.000 0.945 146 Q CB 0.311 29.057 28.738 0.014 0.000 1.045 146 Q HN 1.706 nan 8.270 nan 0.000 0.511 147 G N 1.114 109.930 108.800 0.026 0.000 2.828 147 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.463 147 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.463 147 G C -1.198 173.732 174.900 0.050 0.000 1.394 147 G CA -0.736 44.386 45.100 0.036 0.000 0.862 147 G HN 0.155 nan 8.290 nan 0.000 0.540 148 L N 2.167 123.435 121.223 0.075 0.000 2.563 148 L HA 0.574 4.912 4.340 -0.003 0.000 0.259 148 L C 1.348 178.292 176.870 0.122 0.000 1.034 148 L CA 1.576 56.486 54.840 0.117 0.000 0.899 148 L CB 0.202 42.355 42.059 0.157 0.000 1.159 148 L HN 2.796 nan 8.230 nan 0.000 0.456 149 G N 4.812 113.637 108.800 0.042 0.000 2.627 149 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.312 149 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.312 149 G C 0.630 175.454 174.900 -0.126 0.000 1.299 149 G CA 0.739 45.805 45.100 -0.057 0.000 0.989 149 G HN 0.848 nan 8.290 nan 0.000 0.547 150 E N 0.051 120.063 120.200 -0.313 0.000 2.489 150 E HA 0.146 4.494 4.350 -0.003 0.000 0.193 150 E C 1.637 178.094 176.600 -0.239 0.000 1.057 150 E CA 0.872 57.110 56.400 -0.269 0.000 0.866 150 E CB -0.024 29.505 29.700 -0.285 0.000 0.916 150 E HN 0.674 nan 8.360 nan 0.000 0.500 151 Y N 0.843 121.167 120.300 0.040 0.000 2.365 151 Y HA 0.255 4.803 4.550 -0.003 0.000 0.293 151 Y C 0.740 176.659 175.900 0.032 0.000 1.119 151 Y CA 0.118 58.245 58.100 0.045 0.000 1.203 151 Y CB 0.402 38.892 38.460 0.050 0.000 1.026 151 Y HN 0.065 nan 8.280 nan 0.000 0.549 152 L N 1.556 122.870 121.223 0.152 0.000 2.562 152 L HA 0.512 4.850 4.340 -0.003 0.000 0.266 152 L C -3.003 173.899 176.870 0.053 0.000 0.949 152 L CA -2.090 52.807 54.840 0.095 0.000 0.879 152 L CB 1.896 44.014 42.059 0.098 0.000 1.278 152 L HN -0.288 nan 8.230 nan 0.000 0.404 153 P HA 0.451 nan 4.420 nan 0.000 0.279 153 P C -2.673 174.640 177.300 0.022 0.000 1.252 153 P CA -1.324 61.788 63.100 0.021 0.000 0.811 153 P CB 0.124 31.833 31.700 0.014 0.000 1.035 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.015 0.000 0.800 154 P CB 0.000 31.706 31.700 0.011 0.000 0.726