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 3ia1_1_A DATA FIRST_RESID 18 DATA SEQUENCE AVKPGEPLPD FLLLDPKGQP VTPATVSKPA VIVFWASWCT VCKAEFPGLH DATA SEQUENCE RVAEETGVPF YVISREPRDT REVVLEYMKT YPRFIPLLAS DRDRPHEVAA DATA SEQUENCE RFKVLGQPWT FVVDREGKVV ALFAGRAGRE ALLDALLLAG ADL 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.579 177.584 -0.008 0.000 1.274 18 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 18 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 19 V N 4.161 124.071 119.914 -0.007 0.000 2.368 19 V HA 0.329 4.460 4.120 0.017 0.000 0.266 19 V C -0.197 175.892 176.094 -0.007 0.000 1.045 19 V CA -0.591 61.704 62.300 -0.008 0.000 0.899 19 V CB 0.918 32.736 31.823 -0.008 0.000 1.006 19 V HN 0.331 nan 8.190 nan 0.000 0.470 20 K N 5.108 125.503 120.400 -0.008 0.000 2.144 20 K HA 0.441 4.772 4.320 0.017 0.000 0.270 20 K C -2.360 174.236 176.600 -0.007 0.000 1.005 20 K CA -1.658 54.626 56.287 -0.006 0.000 0.932 20 K CB 1.166 33.662 32.500 -0.006 0.000 1.021 20 K HN 0.341 nan 8.250 nan 0.000 0.462 21 P HA 0.033 nan 4.420 nan 0.000 0.268 21 P C 0.251 177.547 177.300 -0.007 0.000 1.208 21 P CA 0.475 63.572 63.100 -0.004 0.000 0.777 21 P CB 0.365 32.065 31.700 -0.001 0.000 0.875 22 G N 0.713 109.508 108.800 -0.009 0.000 2.725 22 G HA2 -0.083 3.888 3.960 0.017 0.000 0.220 22 G HA3 -0.083 3.888 3.960 0.017 0.000 0.220 22 G C -1.300 173.589 174.900 -0.018 0.000 1.357 22 G CA -0.698 44.396 45.100 -0.010 0.000 0.866 22 G HN 0.524 nan 8.290 nan 0.000 0.548 23 E N 0.678 120.864 120.200 -0.024 0.000 2.317 23 E HA 0.539 4.899 4.350 0.017 0.000 0.270 23 E C -2.361 174.203 176.600 -0.060 0.000 0.885 23 E CA -1.477 54.897 56.400 -0.044 0.000 0.760 23 E CB 2.464 32.132 29.700 -0.053 0.000 1.227 23 E HN 0.426 nan 8.360 nan 0.000 0.434 24 P HA 0.110 nan 4.420 nan 0.000 0.269 24 P C 0.200 177.414 177.300 -0.143 0.000 1.215 24 P CA -0.208 62.839 63.100 -0.089 0.000 0.780 24 P CB 0.753 32.401 31.700 -0.086 0.000 0.898 25 L N 3.336 124.475 121.223 -0.140 0.000 2.514 25 L HA 0.107 4.458 4.340 0.017 0.000 0.280 25 L C -1.270 175.457 176.870 -0.239 0.000 1.223 25 L CA -1.348 53.364 54.840 -0.213 0.000 0.864 25 L CB -0.645 41.382 42.059 -0.053 0.000 1.118 25 L HN 0.336 nan 8.230 nan 0.000 0.494 26 P HA 0.045 nan 4.420 nan 0.000 0.274 26 P C -1.008 176.253 177.300 -0.065 0.000 1.237 26 P CA -0.493 62.467 63.100 -0.233 0.000 0.793 26 P CB 0.649 32.148 31.700 -0.334 0.000 0.977 27 D N 0.739 121.098 120.400 -0.070 0.000 2.414 27 D HA 0.361 5.012 4.640 0.017 0.000 0.242 27 D C -0.609 175.728 176.300 0.062 0.000 1.129 27 D CA 0.385 54.331 54.000 -0.090 0.000 0.885 27 D CB -0.155 40.588 40.800 -0.096 0.000 1.198 27 D HN 0.298 nan 8.370 nan 0.000 0.437 28 F N 1.468 121.379 119.950 -0.066 0.000 2.741 28 F HA 0.559 5.096 4.527 0.017 0.000 0.311 28 F C -2.298 173.480 175.800 -0.036 0.000 1.149 28 F CA -1.422 56.554 58.000 -0.040 0.000 0.930 28 F CB 0.826 39.822 39.000 -0.007 0.000 1.312 28 F HN 0.183 nan 8.300 nan 0.000 0.450 29 L N 3.089 124.435 121.223 0.205 0.000 2.446 29 L HA 0.755 5.105 4.340 0.017 0.000 0.268 29 L C -2.009 174.991 176.870 0.217 0.000 0.975 29 L CA -0.319 54.598 54.840 0.128 0.000 0.848 29 L CB 1.568 43.642 42.059 0.025 0.000 1.225 29 L HN 0.805 nan 8.230 nan 0.000 0.410 30 L N 4.338 125.727 121.223 0.276 0.000 2.279 30 L HA 0.639 4.989 4.340 0.017 0.000 0.262 30 L C -0.923 176.032 176.870 0.142 0.000 1.019 30 L CA -0.982 53.967 54.840 0.182 0.000 0.823 30 L CB 2.210 44.369 42.059 0.167 0.000 1.358 30 L HN 0.482 nan 8.230 nan 0.000 0.432 31 L N 0.597 121.890 121.223 0.117 0.000 2.346 31 L HA 0.383 4.733 4.340 0.017 0.000 0.274 31 L C -0.735 176.211 176.870 0.128 0.000 1.007 31 L CA -0.968 53.938 54.840 0.109 0.000 0.818 31 L CB 1.848 43.959 42.059 0.086 0.000 1.284 31 L HN 0.605 nan 8.230 nan 0.000 0.424 32 D N 2.421 122.904 120.400 0.138 0.000 2.384 32 D HA 0.133 4.783 4.640 0.017 0.000 0.244 32 D C -2.115 174.253 176.300 0.114 0.000 1.251 32 D CA -1.845 52.243 54.000 0.146 0.000 0.961 32 D CB 0.430 41.330 40.800 0.168 0.000 1.116 32 D HN 0.148 nan 8.370 nan 0.000 0.484 33 P HA -0.065 nan 4.420 nan 0.000 0.222 33 P C 0.654 177.998 177.300 0.074 0.000 1.147 33 P CA 1.449 64.603 63.100 0.090 0.000 0.790 33 P CB 0.104 31.857 31.700 0.087 0.000 0.780 34 K N -1.840 118.604 120.400 0.073 0.000 2.459 34 K HA 0.212 4.543 4.320 0.017 0.000 0.193 34 K C 1.256 177.891 176.600 0.058 0.000 1.030 34 K CA 0.689 57.012 56.287 0.060 0.000 1.026 34 K CB -0.304 32.230 32.500 0.057 0.000 0.809 34 K HN 0.110 nan 8.250 nan 0.000 0.504 35 G N 0.845 109.685 108.800 0.066 0.000 2.159 35 G HA2 -0.215 3.755 3.960 0.017 0.000 0.227 35 G HA3 -0.215 3.755 3.960 0.017 0.000 0.227 35 G C -0.265 174.671 174.900 0.061 0.000 0.986 35 G CA -0.431 44.705 45.100 0.060 0.000 0.651 35 G HN 0.156 nan 8.290 nan 0.000 0.523 36 Q N 1.163 121.005 119.800 0.070 0.000 2.304 36 Q HA 0.309 4.660 4.340 0.017 0.000 0.260 36 Q C -2.193 173.853 176.000 0.076 0.000 0.965 36 Q CA -1.253 54.591 55.803 0.069 0.000 0.898 36 Q CB 1.516 30.301 28.738 0.078 0.000 1.196 36 Q HN 0.352 nan 8.270 nan 0.000 0.402 37 P HA 0.112 nan 4.420 nan 0.000 0.276 37 P C -0.698 176.631 177.300 0.048 0.000 1.230 37 P CA -0.129 63.000 63.100 0.049 0.000 0.776 37 P CB 0.819 32.531 31.700 0.020 0.000 0.888 38 V N 3.902 123.854 119.914 0.065 0.000 2.407 38 V HA 0.476 4.606 4.120 0.017 0.000 0.291 38 V C 0.585 176.662 176.094 -0.028 0.000 1.018 38 V CA -0.214 62.114 62.300 0.048 0.000 0.842 38 V CB 1.521 33.413 31.823 0.114 0.000 0.996 38 V HN 0.797 nan 8.190 nan 0.000 0.426 39 T N 2.377 116.777 114.554 -0.255 0.000 2.887 39 T HA 0.543 4.903 4.350 0.017 0.000 0.292 39 T C -2.413 171.887 174.700 -0.666 0.000 1.087 39 T CA -2.123 59.584 62.100 -0.655 0.000 1.009 39 T CB 2.392 71.025 68.868 -0.392 0.000 1.203 39 T HN 0.246 nan 8.240 nan 0.000 0.518 40 P HA -0.046 nan 4.420 nan 0.000 0.218 40 P C 1.482 178.648 177.300 -0.225 0.000 1.146 40 P CA 1.544 64.404 63.100 -0.400 0.000 0.813 40 P CB -0.244 31.253 31.700 -0.340 0.000 0.778 41 A N -0.549 122.141 122.820 -0.218 0.000 1.897 41 A HA -0.134 4.196 4.320 0.017 0.000 0.215 41 A C 2.229 179.758 177.584 -0.093 0.000 1.181 41 A CA 2.318 54.278 52.037 -0.128 0.000 0.620 41 A CB -1.776 17.155 19.000 -0.115 0.000 0.821 41 A HN 0.336 nan 8.150 nan 0.000 0.443 42 T N -3.014 111.475 114.554 -0.108 0.000 3.067 42 T HA 0.176 4.536 4.350 0.017 0.000 0.257 42 T C 0.669 175.356 174.700 -0.021 0.000 1.105 42 T CA 0.374 62.444 62.100 -0.050 0.000 1.104 42 T CB -0.771 68.076 68.868 -0.036 0.000 0.925 42 T HN 0.006 nan 8.240 nan 0.000 0.498 43 V N 2.993 122.860 119.914 -0.079 0.000 2.752 43 V HA 0.048 4.179 4.120 0.017 0.000 0.306 43 V C 0.610 176.754 176.094 0.084 0.000 1.099 43 V CA 0.230 62.487 62.300 -0.072 0.000 1.240 43 V CB 0.561 32.288 31.823 -0.160 0.000 0.887 43 V HN 0.509 nan 8.190 nan 0.000 0.499 44 S N 5.785 121.632 115.700 0.245 0.000 2.439 44 S HA 0.369 4.850 4.470 0.017 0.000 0.282 44 S C -0.126 174.587 174.600 0.187 0.000 1.170 44 S CA -0.665 57.656 58.200 0.201 0.000 1.054 44 S CB 0.289 63.617 63.200 0.213 0.000 0.956 44 S HN 0.653 nan 8.310 nan 0.000 0.490 45 K N 3.772 124.242 120.400 0.116 0.000 2.156 45 K HA 0.514 4.844 4.320 0.017 0.000 0.254 45 K C -2.412 174.236 176.600 0.081 0.000 0.950 45 K CA -2.146 54.199 56.287 0.097 0.000 0.849 45 K CB 0.524 33.063 32.500 0.065 0.000 1.100 45 K HN 0.298 nan 8.250 nan 0.000 0.434 46 P HA 0.083 nan 4.420 nan 0.000 0.272 46 P C -1.126 176.242 177.300 0.114 0.000 1.254 46 P CA -0.336 62.815 63.100 0.085 0.000 0.795 46 P CB 0.647 32.390 31.700 0.071 0.000 1.022 47 A N -0.203 122.681 122.820 0.107 0.000 2.609 47 A HA 0.614 4.944 4.320 0.017 0.000 0.291 47 A C -1.318 176.263 177.584 -0.006 0.000 1.096 47 A CA -0.588 51.527 52.037 0.129 0.000 0.684 47 A CB 1.324 20.498 19.000 0.289 0.000 1.282 47 A HN 0.258 nan 8.150 nan 0.000 0.412 48 V N 1.277 121.077 119.914 -0.190 0.000 2.555 48 V HA 0.538 4.668 4.120 0.017 0.000 0.302 48 V C -0.518 175.473 176.094 -0.171 0.000 1.038 48 V CA -0.276 61.782 62.300 -0.403 0.000 0.887 48 V CB 1.538 32.602 31.823 -1.266 0.000 0.991 48 V HN 0.687 nan 8.190 nan 0.000 0.434 49 I N 4.010 124.562 120.570 -0.031 0.000 2.474 49 I HA 0.569 4.749 4.170 0.017 0.000 0.294 49 I C -0.810 175.337 176.117 0.049 0.000 1.005 49 I CA -0.799 60.523 61.300 0.038 0.000 1.113 49 I CB 2.141 40.112 38.000 -0.049 0.000 1.289 49 I HN 0.260 nan 8.210 nan 0.000 0.436 50 V N 6.051 125.991 119.914 0.043 0.000 2.540 50 V HA 0.441 4.571 4.120 0.017 0.000 0.302 50 V C -0.635 175.677 176.094 0.364 0.000 1.035 50 V CA -0.613 61.742 62.300 0.091 0.000 0.873 50 V CB 1.790 33.586 31.823 -0.046 0.000 0.992 50 V HN 0.326 nan 8.190 nan 0.000 0.428 51 F N 5.318 125.408 119.950 0.232 0.000 2.421 51 F HA 0.704 5.242 4.527 0.019 0.000 0.337 51 F C 0.085 176.063 175.800 0.295 0.000 1.105 51 F CA -1.499 56.641 58.000 0.234 0.000 1.049 51 F CB 1.516 40.661 39.000 0.242 0.000 1.139 51 F HN 0.692 nan 8.300 nan 0.000 0.479 52 W N 1.282 122.662 121.300 0.133 0.000 3.003 52 W HA 0.873 5.540 4.660 0.012 0.000 0.362 52 W C -2.072 174.302 176.519 -0.242 0.000 1.213 52 W CA -1.914 55.413 57.345 -0.031 0.000 1.157 52 W CB 1.373 30.905 29.460 0.120 0.000 1.493 52 W HN 0.721 nan 8.180 nan 0.000 0.589 53 A N 0.569 122.944 122.820 -0.742 0.000 2.574 53 A HA 0.490 4.821 4.320 0.017 0.000 0.297 53 A C 0.532 177.394 177.584 -1.204 0.000 1.062 53 A CA 0.109 51.312 52.037 -1.389 0.000 0.686 53 A CB 1.209 19.073 19.000 -1.892 0.000 1.285 53 A HN 1.063 nan 8.150 nan 0.000 0.403 54 S N 0.683 115.664 115.700 -1.198 0.000 2.419 54 S HA -0.141 4.339 4.470 0.017 0.000 0.233 54 S C 1.271 175.697 174.600 -0.290 0.000 1.016 54 S CA 1.548 59.356 58.200 -0.654 0.000 0.974 54 S CB -0.566 62.415 63.200 -0.365 0.000 0.786 54 S HN 1.115 nan 8.310 nan 0.000 0.492 55 W N 0.259 121.476 121.300 -0.138 0.000 3.256 55 W HA 0.442 5.110 4.660 0.013 0.000 0.269 55 W C 0.404 176.897 176.519 -0.044 0.000 1.310 55 W CA -0.771 56.541 57.345 -0.057 0.000 1.673 55 W CB -1.032 28.395 29.460 -0.056 0.000 1.115 55 W HN 0.319 nan 8.180 nan 0.000 0.686 56 C N 5.100 124.318 119.300 -0.135 0.000 2.203 56 C HA 0.304 4.774 4.460 0.017 0.000 0.325 56 C C 2.046 177.002 174.990 -0.055 0.000 1.156 56 C CA 0.429 59.417 59.018 -0.051 0.000 1.597 56 C CB -0.340 27.212 27.740 -0.313 0.000 2.148 56 C HN 0.385 nan 8.230 nan 0.000 0.472 57 T N 2.272 116.836 114.554 0.017 0.000 2.788 57 T HA -0.143 4.218 4.350 0.017 0.000 0.268 57 T C 1.680 176.335 174.700 -0.074 0.000 1.044 57 T CA 1.789 63.880 62.100 -0.015 0.000 1.139 57 T CB -0.357 68.525 68.868 0.023 0.000 0.867 57 T HN 0.523 nan 8.240 nan 0.000 0.454 58 V N 1.037 120.914 119.914 -0.062 0.000 2.407 58 V HA -0.186 3.945 4.120 0.017 0.000 0.248 58 V C 3.113 179.108 176.094 -0.165 0.000 1.055 58 V CA 1.343 63.590 62.300 -0.088 0.000 1.049 58 V CB -1.020 30.770 31.823 -0.056 0.000 0.662 58 V HN 0.656 nan 8.190 nan 0.000 0.455 59 C N -0.006 119.177 119.300 -0.195 0.000 2.413 59 C HA -0.183 4.288 4.460 0.017 0.000 0.277 59 C C 2.768 177.305 174.990 -0.755 0.000 1.228 59 C CA 1.176 60.012 59.018 -0.303 0.000 1.731 59 C CB -0.982 26.657 27.740 -0.168 0.000 2.042 59 C HN 0.535 nan 8.230 nan 0.000 0.468 60 K N 1.042 121.006 120.400 -0.726 0.000 2.097 60 K HA -0.087 4.243 4.320 0.017 0.000 0.206 60 K C 2.170 178.438 176.600 -0.554 0.000 1.049 60 K CA 1.477 57.176 56.287 -0.979 0.000 0.933 60 K CB -0.333 31.959 32.500 -0.348 0.000 0.717 60 K HN 0.494 nan 8.250 nan 0.000 0.442 61 A N 1.526 124.175 122.820 -0.286 0.000 2.070 61 A HA -0.152 4.179 4.320 0.017 0.000 0.220 61 A C 1.687 179.212 177.584 -0.098 0.000 1.159 61 A CA 1.338 53.301 52.037 -0.124 0.000 0.656 61 A CB -0.127 18.825 19.000 -0.079 0.000 0.800 61 A HN 0.144 nan 8.150 nan 0.000 0.453 62 E N -0.804 119.294 120.200 -0.169 0.000 2.435 62 E HA 0.003 4.364 4.350 0.017 0.000 0.195 62 E C 1.300 177.966 176.600 0.109 0.000 1.029 62 E CA 0.168 56.540 56.400 -0.046 0.000 0.865 62 E CB -0.325 29.343 29.700 -0.053 0.000 0.833 62 E HN 0.618 nan 8.360 nan 0.000 0.510 63 F N 0.897 120.816 119.950 -0.052 0.000 2.126 63 F HA -0.070 4.466 4.527 0.015 0.000 0.299 63 F C -0.473 175.300 175.800 -0.044 0.000 1.096 63 F CA 0.456 58.380 58.000 -0.127 0.000 1.255 63 F CB -2.132 36.511 39.000 -0.595 0.000 0.997 63 F HN 0.111 nan 8.300 nan 0.000 0.479 64 P HA -0.117 nan 4.420 nan 0.000 0.215 64 P C 1.913 179.308 177.300 0.158 0.000 1.157 64 P CA 2.186 65.426 63.100 0.233 0.000 0.868 64 P CB -0.348 31.452 31.700 0.166 0.000 0.788 65 G N -0.530 108.344 108.800 0.124 0.000 2.402 65 G HA2 -0.208 3.763 3.960 0.017 0.000 0.216 65 G HA3 -0.208 3.763 3.960 0.017 0.000 0.216 65 G C 1.501 176.461 174.900 0.100 0.000 1.162 65 G CA 0.479 45.628 45.100 0.082 0.000 0.777 65 G HN 0.211 nan 8.290 nan 0.000 0.539 66 L N -0.550 120.786 121.223 0.189 0.000 2.083 66 L HA -0.089 4.262 4.340 0.017 0.000 0.209 66 L C 2.657 179.559 176.870 0.054 0.000 1.083 66 L CA 1.227 56.224 54.840 0.261 0.000 0.752 66 L CB -0.446 41.885 42.059 0.454 0.000 0.899 66 L HN 0.302 nan 8.230 nan 0.000 0.433 67 H N 0.412 119.463 119.070 -0.033 0.000 2.428 67 H HA -0.145 4.422 4.556 0.018 0.000 0.296 67 H C 2.406 177.571 175.328 -0.272 0.000 1.062 67 H CA 1.402 57.238 56.048 -0.353 0.000 1.350 67 H CB 0.275 29.740 29.762 -0.494 0.000 1.403 67 H HN 0.231 nan 8.280 nan 0.000 0.533 68 R N 0.403 120.859 120.500 -0.072 0.000 2.083 68 R HA -0.111 4.239 4.340 0.017 0.000 0.237 68 R C 2.322 178.530 176.300 -0.153 0.000 1.137 68 R CA 1.748 57.794 56.100 -0.091 0.000 0.951 68 R CB -0.250 30.040 30.300 -0.016 0.000 0.851 68 R HN 0.121 nan 8.270 nan 0.000 0.434 69 V N 1.214 121.048 119.914 -0.132 0.000 2.343 69 V HA -0.245 3.886 4.120 0.017 0.000 0.247 69 V C 2.544 178.509 176.094 -0.216 0.000 1.051 69 V CA 1.911 64.159 62.300 -0.086 0.000 1.036 69 V CB -0.865 31.008 31.823 0.083 0.000 0.654 69 V HN 0.587 nan 8.190 nan 0.000 0.451 70 A N -0.443 121.986 122.820 -0.651 0.000 1.883 70 A HA -0.274 4.056 4.320 0.017 0.000 0.217 70 A C 2.210 179.558 177.584 -0.394 0.000 1.186 70 A CA 2.074 53.663 52.037 -0.746 0.000 0.624 70 A CB -0.499 17.818 19.000 -1.138 0.000 0.822 70 A HN 0.623 nan 8.150 nan 0.000 0.444 71 E N -0.393 119.542 120.200 -0.442 0.000 2.051 71 E HA -0.228 4.133 4.350 0.017 0.000 0.192 71 E C 2.133 178.644 176.600 -0.149 0.000 0.991 71 E CA 1.429 57.656 56.400 -0.288 0.000 0.799 71 E CB -0.223 29.320 29.700 -0.263 0.000 0.748 71 E HN 0.946 nan 8.360 nan 0.000 0.449 72 E N 0.408 120.538 120.200 -0.117 0.000 2.208 72 E HA -0.117 4.243 4.350 0.017 0.000 0.193 72 E C 1.887 178.470 176.600 -0.029 0.000 0.988 72 E CA 1.593 57.958 56.400 -0.058 0.000 0.828 72 E CB -0.152 29.524 29.700 -0.040 0.000 0.763 72 E HN 0.206 nan 8.360 nan 0.000 0.478 73 T N -3.353 111.190 114.554 -0.018 0.000 3.051 73 T HA 0.301 4.661 4.350 0.017 0.000 0.255 73 T C 1.701 176.417 174.700 0.027 0.000 1.085 73 T CA 0.508 62.624 62.100 0.027 0.000 1.109 73 T CB 0.283 69.202 68.868 0.085 0.000 0.921 73 T HN 0.403 nan 8.240 nan 0.000 0.488 74 G N 0.987 109.786 108.800 -0.002 0.000 2.162 74 G HA2 -0.230 3.741 3.960 0.017 0.000 0.260 74 G HA3 -0.230 3.741 3.960 0.017 0.000 0.260 74 G C 0.093 175.023 174.900 0.050 0.000 0.976 74 G CA 0.116 45.218 45.100 0.003 0.000 0.655 74 G HN 0.724 nan 8.290 nan 0.000 0.533 75 V N 3.043 123.025 119.914 0.114 0.000 2.530 75 V HA 0.397 4.528 4.120 0.017 0.000 0.282 75 V C -1.115 175.131 176.094 0.253 0.000 1.048 75 V CA -1.221 61.193 62.300 0.190 0.000 0.997 75 V CB 1.362 33.339 31.823 0.258 0.000 0.987 75 V HN 0.238 nan 8.190 nan 0.000 0.477 76 P HA 0.172 nan 4.420 nan 0.000 0.271 76 P C -1.062 176.304 177.300 0.109 0.000 1.220 76 P CA -0.055 63.052 63.100 0.013 0.000 0.768 76 P CB 0.344 31.936 31.700 -0.179 0.000 0.848 77 F N 2.769 122.581 119.950 -0.231 0.000 2.402 77 F HA 0.335 4.872 4.527 0.016 0.000 0.355 77 F C 0.208 175.821 175.800 -0.311 0.000 1.123 77 F CA -0.624 57.271 58.000 -0.176 0.000 1.021 77 F CB 0.654 39.601 39.000 -0.087 0.000 1.160 77 F HN 0.215 nan 8.300 nan 0.000 0.451 78 Y N 2.498 122.822 120.300 0.041 0.000 2.320 78 Y HA 0.579 5.139 4.550 0.016 0.000 0.334 78 Y C -0.122 175.751 175.900 -0.045 0.000 1.055 78 Y CA -0.858 57.257 58.100 0.025 0.000 1.143 78 Y CB 1.362 39.851 38.460 0.048 0.000 1.193 78 Y HN 0.177 nan 8.280 nan 0.000 0.477 79 V N 5.923 125.894 119.914 0.095 0.000 2.444 79 V HA 0.446 4.577 4.120 0.017 0.000 0.294 79 V C -0.358 175.862 176.094 0.209 0.000 1.022 79 V CA -0.875 61.432 62.300 0.013 0.000 0.850 79 V CB 1.508 33.130 31.823 -0.335 0.000 0.992 79 V HN 0.593 nan 8.190 nan 0.000 0.426 80 I N 3.412 124.175 120.570 0.322 0.000 2.418 80 I HA 0.378 4.558 4.170 0.017 0.000 0.287 80 I C 0.176 176.396 176.117 0.172 0.000 1.008 80 I CA -0.278 61.146 61.300 0.207 0.000 1.104 80 I CB 2.142 40.147 38.000 0.009 0.000 1.264 80 I HN 0.604 nan 8.210 nan 0.000 0.438 81 S N 5.446 121.126 115.700 -0.033 0.000 2.523 81 S HA 0.313 4.794 4.470 0.017 0.000 0.275 81 S C 1.052 175.413 174.600 -0.398 0.000 1.281 81 S CA -0.482 57.383 58.200 -0.559 0.000 1.050 81 S CB 0.684 63.405 63.200 -0.798 0.000 0.937 81 S HN 0.606 nan 8.310 nan 0.000 0.492 82 R N 1.659 121.891 120.500 -0.446 0.000 2.313 82 R HA 0.102 4.453 4.340 0.017 0.000 0.199 82 R C -0.161 176.037 176.300 -0.169 0.000 0.958 82 R CA 0.114 56.048 56.100 -0.277 0.000 1.047 82 R CB 0.032 30.195 30.300 -0.229 0.000 0.955 82 R HN 0.543 nan 8.270 nan 0.000 0.481 83 E N 1.418 121.456 120.200 -0.270 0.000 2.115 83 E HA 0.160 4.521 4.350 0.017 0.000 0.282 83 E C -2.012 174.491 176.600 -0.162 0.000 0.987 83 E CA -2.902 53.418 56.400 -0.133 0.000 0.797 83 E CB 1.493 31.104 29.700 -0.148 0.000 1.086 83 E HN -0.202 nan 8.360 nan 0.000 0.397 84 P HA -0.148 nan 4.420 nan 0.000 0.217 84 P C 0.337 177.577 177.300 -0.101 0.000 1.148 84 P CA 1.268 64.186 63.100 -0.303 0.000 0.828 84 P CB 0.225 31.625 31.700 -0.501 0.000 0.783 85 R N -0.898 119.565 120.500 -0.062 0.000 2.313 85 R HA 0.035 4.386 4.340 0.017 0.000 0.199 85 R C -0.133 176.172 176.300 0.008 0.000 0.958 85 R CA 0.313 56.408 56.100 -0.009 0.000 1.047 85 R CB -0.434 29.875 30.300 0.016 0.000 0.955 85 R HN 0.202 nan 8.270 nan 0.000 0.481 86 D N 2.476 122.856 120.400 -0.034 0.000 2.470 86 D HA 0.002 4.652 4.640 0.017 0.000 0.226 86 D C 0.503 176.827 176.300 0.039 0.000 1.196 86 D CA 0.328 54.315 54.000 -0.022 0.000 0.979 86 D CB 0.739 41.427 40.800 -0.187 0.000 1.059 86 D HN 0.156 nan 8.370 nan 0.000 0.515 87 T N -1.440 113.157 114.554 0.071 0.000 2.748 87 T HA 0.062 4.422 4.350 0.017 0.000 0.304 87 T C 1.532 176.298 174.700 0.110 0.000 1.041 87 T CA -0.652 61.496 62.100 0.080 0.000 1.033 87 T CB 1.490 70.402 68.868 0.073 0.000 0.995 87 T HN 0.305 nan 8.240 nan 0.000 0.536 88 R N 0.510 121.069 120.500 0.099 0.000 2.113 88 R HA -0.215 4.136 4.340 0.017 0.000 0.244 88 R C 2.109 178.482 176.300 0.121 0.000 1.142 88 R CA 2.356 58.521 56.100 0.109 0.000 0.953 88 R CB -0.505 29.846 30.300 0.086 0.000 0.860 88 R HN 0.812 nan 8.270 nan 0.000 0.438 89 E N -0.232 120.028 120.200 0.101 0.000 2.077 89 E HA -0.133 4.228 4.350 0.017 0.000 0.193 89 E C 1.984 178.657 176.600 0.122 0.000 0.989 89 E CA 1.380 57.835 56.400 0.092 0.000 0.800 89 E CB -0.168 29.573 29.700 0.068 0.000 0.746 89 E HN 0.154 nan 8.360 nan 0.000 0.452 90 V N 0.178 120.187 119.914 0.159 0.000 2.261 90 V HA -0.244 3.886 4.120 0.017 0.000 0.246 90 V C 2.248 178.585 176.094 0.406 0.000 1.047 90 V CA 1.488 63.937 62.300 0.248 0.000 1.015 90 V CB -0.537 31.441 31.823 0.258 0.000 0.642 90 V HN 0.131 nan 8.190 nan 0.000 0.446 91 V N -0.078 120.063 119.914 0.378 0.000 2.255 91 V HA -0.284 3.846 4.120 0.017 0.000 0.247 91 V C 2.315 178.621 176.094 0.355 0.000 1.051 91 V CA 2.184 64.772 62.300 0.480 0.000 1.018 91 V CB -0.592 31.456 31.823 0.376 0.000 0.641 91 V HN 0.453 nan 8.190 nan 0.000 0.445 92 L N -0.237 121.121 121.223 0.225 0.000 2.191 92 L HA -0.173 4.177 4.340 0.017 0.000 0.212 92 L C 2.576 179.518 176.870 0.119 0.000 1.103 92 L CA 1.515 56.445 54.840 0.151 0.000 0.769 92 L CB -0.533 41.589 42.059 0.106 0.000 0.908 92 L HN 0.404 nan 8.230 nan 0.000 0.438 93 E N 0.210 120.476 120.200 0.109 0.000 2.028 93 E HA -0.232 4.128 4.350 0.017 0.000 0.191 93 E C 2.070 178.677 176.600 0.012 0.000 0.988 93 E CA 1.702 58.106 56.400 0.007 0.000 0.799 93 E CB -0.343 29.307 29.700 -0.083 0.000 0.755 93 E HN 0.374 nan 8.360 nan 0.000 0.447 94 Y N -0.407 119.991 120.300 0.164 0.000 2.256 94 Y HA -0.136 4.425 4.550 0.019 0.000 0.288 94 Y C 2.112 178.090 175.900 0.129 0.000 1.155 94 Y CA 1.297 59.504 58.100 0.178 0.000 1.203 94 Y CB -0.106 38.507 38.460 0.256 0.000 0.980 94 Y HN 0.166 nan 8.280 nan 0.000 0.530 95 M N 0.303 120.041 119.600 0.230 0.000 2.556 95 M HA -0.043 4.448 4.480 0.017 0.000 0.245 95 M C 1.932 178.279 176.300 0.079 0.000 1.128 95 M CA 0.819 56.212 55.300 0.155 0.000 1.069 95 M CB -0.584 32.078 32.600 0.103 0.000 1.469 95 M HN 0.371 nan 8.290 nan 0.000 0.494 96 K N 0.578 120.990 120.400 0.020 0.000 2.147 96 K HA -0.097 4.234 4.320 0.017 0.000 0.205 96 K C 1.340 177.838 176.600 -0.171 0.000 1.049 96 K CA 1.901 58.156 56.287 -0.055 0.000 0.936 96 K CB -0.641 31.830 32.500 -0.049 0.000 0.722 96 K HN 0.297 nan 8.250 nan 0.000 0.446 97 T N -2.227 112.134 114.554 -0.321 0.000 3.235 97 T HA 0.090 4.450 4.350 0.017 0.000 0.251 97 T C -0.441 173.654 174.700 -1.010 0.000 1.060 97 T CA -0.518 61.233 62.100 -0.583 0.000 0.949 97 T CB -0.278 68.216 68.868 -0.623 0.000 1.020 97 T HN 0.217 nan 8.240 nan 0.000 0.564 98 Y N 1.663 121.700 120.300 -0.439 0.000 2.658 98 Y HA 0.369 4.929 4.550 0.015 0.000 0.362 98 Y C -1.885 173.802 175.900 -0.355 0.000 1.017 98 Y CA -3.046 54.574 58.100 -0.799 0.000 1.134 98 Y CB 1.471 39.360 38.460 -0.951 0.000 1.144 98 Y HN 0.088 nan 8.280 nan 0.000 0.655 99 P HA -0.131 nan 4.420 nan 0.000 0.222 99 P C 1.049 178.402 177.300 0.088 0.000 1.147 99 P CA 1.153 64.269 63.100 0.027 0.000 0.790 99 P CB 0.562 32.260 31.700 -0.003 0.000 0.780 100 R N -1.328 119.274 120.500 0.170 0.000 2.310 100 R HA 0.197 4.548 4.340 0.017 0.000 0.202 100 R C 0.471 176.847 176.300 0.126 0.000 0.933 100 R CA -0.213 55.859 56.100 -0.046 0.000 1.054 100 R CB -0.633 29.406 30.300 -0.434 0.000 0.985 100 R HN 0.207 nan 8.270 nan 0.000 0.489 101 F N 0.718 120.690 119.950 0.037 0.000 2.394 101 F HA 0.391 4.928 4.527 0.015 0.000 0.340 101 F C 0.874 176.645 175.800 -0.048 0.000 1.105 101 F CA -2.116 55.863 58.000 -0.035 0.000 1.124 101 F CB 0.628 39.557 39.000 -0.118 0.000 1.145 101 F HN -0.258 nan 8.300 nan 0.000 0.505 102 I N 5.657 126.282 120.570 0.093 0.000 2.337 102 I HA 0.250 4.431 4.170 0.017 0.000 0.285 102 I C -2.383 173.812 176.117 0.129 0.000 1.041 102 I CA -1.995 59.342 61.300 0.061 0.000 1.199 102 I CB 1.150 39.102 38.000 -0.080 0.000 1.370 102 I HN 0.258 nan 8.210 nan 0.000 0.470 103 P HA 0.199 nan 4.420 nan 0.000 0.271 103 P C -0.791 176.621 177.300 0.186 0.000 1.216 103 P CA -0.049 63.143 63.100 0.155 0.000 0.771 103 P CB 0.634 32.429 31.700 0.157 0.000 0.864 104 L N 3.960 125.295 121.223 0.188 0.000 2.296 104 L HA 0.482 4.833 4.340 0.017 0.000 0.286 104 L C 0.150 177.095 176.870 0.126 0.000 1.023 104 L CA -0.565 54.371 54.840 0.160 0.000 0.812 104 L CB 0.742 42.880 42.059 0.132 0.000 1.223 104 L HN 0.226 nan 8.230 nan 0.000 0.421 105 L N 1.885 123.177 121.223 0.115 0.000 2.271 105 L HA 0.720 5.071 4.340 0.017 0.000 0.265 105 L C 0.423 177.339 176.870 0.077 0.000 1.013 105 L CA -0.910 53.988 54.840 0.097 0.000 0.820 105 L CB 1.689 43.810 42.059 0.103 0.000 1.352 105 L HN 0.630 nan 8.230 nan 0.000 0.443 106 A N 0.648 123.508 122.820 0.066 0.000 2.498 106 A HA 0.417 4.747 4.320 0.017 0.000 0.239 106 A C 0.311 177.928 177.584 0.056 0.000 1.068 106 A CA 0.066 52.134 52.037 0.052 0.000 0.766 106 A CB 0.006 19.035 19.000 0.048 0.000 1.003 106 A HN 0.737 nan 8.150 nan 0.000 0.497 107 S N 0.695 116.427 115.700 0.052 0.000 2.718 107 S HA 0.414 4.894 4.470 0.017 0.000 0.292 107 S C 0.729 175.350 174.600 0.036 0.000 1.125 107 S CA 0.103 58.333 58.200 0.049 0.000 1.013 107 S CB 0.728 63.961 63.200 0.054 0.000 1.192 107 S HN 0.758 nan 8.310 nan 0.000 0.535 108 D N 0.123 120.541 120.400 0.030 0.000 2.264 108 D HA -0.176 4.475 4.640 0.017 0.000 0.208 108 D C 1.539 177.850 176.300 0.018 0.000 0.966 108 D CA 1.231 55.245 54.000 0.023 0.000 0.864 108 D CB -0.363 40.448 40.800 0.019 0.000 0.933 108 D HN 0.755 nan 8.370 nan 0.000 0.499 109 R N -0.859 119.653 120.500 0.019 0.000 2.344 109 R HA 0.245 4.596 4.340 0.017 0.000 0.209 109 R C -0.558 175.748 176.300 0.009 0.000 0.886 109 R CA -0.137 55.970 56.100 0.013 0.000 1.040 109 R CB 0.558 30.864 30.300 0.010 0.000 1.114 109 R HN -0.156 nan 8.270 nan 0.000 0.547 110 D N 0.632 121.041 120.400 0.015 0.000 2.857 110 D HA 0.335 4.986 4.640 0.017 0.000 0.227 110 D C -1.096 175.193 176.300 -0.018 0.000 1.192 110 D CA -0.576 53.422 54.000 -0.003 0.000 0.857 110 D CB 2.104 42.926 40.800 0.038 0.000 1.645 110 D HN 0.066 nan 8.370 nan 0.000 0.482 111 R N 2.011 122.464 120.500 -0.080 0.000 2.428 111 R HA 0.328 4.678 4.340 0.017 0.000 0.294 111 R C -1.577 174.638 176.300 -0.142 0.000 1.000 111 R CA -1.572 54.475 56.100 -0.089 0.000 0.960 111 R CB 1.200 31.418 30.300 -0.137 0.000 1.076 111 R HN 0.097 nan 8.270 nan 0.000 0.475 112 P HA -0.246 nan 4.420 nan 0.000 0.215 112 P C 1.032 178.217 177.300 -0.191 0.000 1.157 112 P CA 1.490 64.525 63.100 -0.109 0.000 0.874 112 P CB -0.095 31.579 31.700 -0.043 0.000 0.790 113 H N -0.026 118.951 119.070 -0.156 0.000 2.421 113 H HA -0.035 4.531 4.556 0.017 0.000 0.298 113 H C 1.416 176.653 175.328 -0.152 0.000 1.087 113 H CA 1.330 57.265 56.048 -0.188 0.000 1.330 113 H CB -0.804 28.878 29.762 -0.133 0.000 1.388 113 H HN 0.207 nan 8.280 nan 0.000 0.526 114 E N 0.838 120.600 120.200 -0.729 0.000 2.072 114 E HA -0.076 4.284 4.350 0.017 0.000 0.191 114 E C 2.632 179.113 176.600 -0.199 0.000 0.985 114 E CA 1.206 57.353 56.400 -0.421 0.000 0.801 114 E CB 0.154 29.622 29.700 -0.386 0.000 0.750 114 E HN 0.236 nan 8.360 nan 0.000 0.452 115 V N 1.481 121.283 119.914 -0.187 0.000 2.343 115 V HA -0.277 3.854 4.120 0.017 0.000 0.247 115 V C 2.350 178.415 176.094 -0.048 0.000 1.051 115 V CA 1.838 64.082 62.300 -0.093 0.000 1.036 115 V CB -0.750 30.969 31.823 -0.173 0.000 0.654 115 V HN 0.331 nan 8.190 nan 0.000 0.451 116 A N 0.118 122.756 122.820 -0.303 0.000 1.940 116 A HA -0.129 4.202 4.320 0.017 0.000 0.219 116 A C 2.318 179.807 177.584 -0.158 0.000 1.176 116 A CA 1.969 53.625 52.037 -0.635 0.000 0.631 116 A CB -0.715 17.526 19.000 -1.264 0.000 0.814 116 A HN 0.611 nan 8.150 nan 0.000 0.446 117 A N -0.545 122.220 122.820 -0.090 0.000 2.216 117 A HA -0.041 4.290 4.320 0.017 0.000 0.214 117 A C 1.970 179.595 177.584 0.068 0.000 1.160 117 A CA 0.961 53.003 52.037 0.009 0.000 0.725 117 A CB -0.384 18.611 19.000 -0.009 0.000 0.784 117 A HN 0.570 nan 8.150 nan 0.000 0.472 118 R N -1.875 118.694 120.500 0.116 0.000 2.310 118 R HA 0.153 4.504 4.340 0.017 0.000 0.202 118 R C 0.254 176.559 176.300 0.009 0.000 0.933 118 R CA 0.212 56.342 56.100 0.050 0.000 1.054 118 R CB -0.110 30.186 30.300 -0.007 0.000 0.985 118 R HN 0.492 nan 8.270 nan 0.000 0.489 119 F N 1.168 121.098 119.950 -0.033 0.000 2.797 119 F HA 0.160 4.698 4.527 0.018 0.000 0.302 119 F C 0.575 176.337 175.800 -0.062 0.000 1.130 119 F CA 0.148 58.105 58.000 -0.072 0.000 1.387 119 F CB 0.141 39.082 39.000 -0.099 0.000 1.107 119 F HN -0.146 nan 8.300 nan 0.000 0.577 120 K N -0.148 120.305 120.400 0.087 0.000 3.230 120 K HA -0.141 4.189 4.320 0.017 0.000 0.285 120 K C -0.507 176.073 176.600 -0.033 0.000 1.196 120 K CA 0.714 57.011 56.287 0.017 0.000 0.838 120 K CB -2.205 30.286 32.500 -0.016 0.000 1.262 120 K HN 0.222 nan 8.250 nan 0.000 0.492 121 V N -2.721 117.160 119.914 -0.054 0.000 3.040 121 V HA 0.759 4.889 4.120 0.017 0.000 0.312 121 V C -0.160 175.931 176.094 -0.004 0.000 1.115 121 V CA -1.266 60.883 62.300 -0.252 0.000 0.998 121 V CB 2.486 33.615 31.823 -1.156 0.000 1.042 121 V HN 0.120 nan 8.190 nan 0.000 0.433 122 L N 3.355 124.687 121.223 0.182 0.000 2.334 122 L HA 0.893 5.243 4.340 0.017 0.000 0.276 122 L C 0.948 178.112 176.870 0.490 0.000 1.014 122 L CA 0.233 55.240 54.840 0.277 0.000 0.815 122 L CB 1.358 43.548 42.059 0.217 0.000 1.268 122 L HN 1.419 nan 8.230 nan 0.000 0.428 123 G N 2.272 111.295 108.800 0.372 0.000 2.642 123 G HA2 -0.080 3.890 3.960 0.017 0.000 0.231 123 G HA3 -0.080 3.890 3.960 0.017 0.000 0.231 123 G C -1.186 174.002 174.900 0.481 0.000 1.338 123 G CA -0.110 45.211 45.100 0.367 0.000 0.883 123 G HN 0.795 nan 8.290 nan 0.000 0.570 124 Q N -1.090 118.886 119.800 0.293 0.000 2.522 124 Q HA 0.689 5.039 4.340 0.017 0.000 0.285 124 Q C -3.180 172.818 176.000 -0.003 0.000 0.982 124 Q CA -1.619 54.312 55.803 0.214 0.000 0.805 124 Q CB 1.406 30.232 28.738 0.145 0.000 1.457 124 Q HN 0.657 nan 8.270 nan 0.000 0.394 125 P HA 0.492 nan 4.420 nan 0.000 0.279 125 P C -1.225 175.946 177.300 -0.215 0.000 1.252 125 P CA -0.196 62.896 63.100 -0.014 0.000 0.811 125 P CB 0.771 32.448 31.700 -0.038 0.000 1.035 126 W N -0.561 120.717 121.300 -0.036 0.000 2.844 126 W HA 0.460 5.130 4.660 0.016 0.000 0.340 126 W C -0.535 175.734 176.519 -0.417 0.000 1.093 126 W CA -0.139 57.008 57.345 -0.330 0.000 1.212 126 W CB 2.086 31.176 29.460 -0.616 0.000 1.422 126 W HN 0.084 nan 8.180 nan 0.000 0.515 127 T N 2.931 117.351 114.554 -0.224 0.000 2.841 127 T HA 0.579 4.939 4.350 0.017 0.000 0.285 127 T C -1.316 173.210 174.700 -0.290 0.000 0.991 127 T CA -0.550 61.465 62.100 -0.142 0.000 0.966 127 T CB 0.506 69.418 68.868 0.073 0.000 0.962 127 T HN 0.048 nan 8.240 nan 0.000 0.438 128 F N 1.518 121.425 119.950 -0.072 0.000 2.507 128 F HA 0.603 5.140 4.527 0.017 0.000 0.325 128 F C -0.044 175.724 175.800 -0.054 0.000 1.116 128 F CA -1.160 56.797 58.000 -0.071 0.000 0.930 128 F CB 1.564 40.493 39.000 -0.118 0.000 1.146 128 F HN 0.172 nan 8.300 nan 0.000 0.447 129 V N 4.287 124.287 119.914 0.144 0.000 2.394 129 V HA 0.443 4.574 4.120 0.017 0.000 0.282 129 V C -0.384 175.766 176.094 0.092 0.000 1.031 129 V CA -0.752 61.602 62.300 0.089 0.000 0.881 129 V CB 1.540 33.422 31.823 0.099 0.000 0.982 129 V HN 0.517 nan 8.190 nan 0.000 0.451 130 V N 5.188 125.150 119.914 0.079 0.000 2.417 130 V HA 0.384 4.515 4.120 0.017 0.000 0.291 130 V C -0.026 176.104 176.094 0.060 0.000 1.024 130 V CA -0.741 61.603 62.300 0.074 0.000 0.861 130 V CB 1.695 33.569 31.823 0.085 0.000 0.985 130 V HN 1.037 nan 8.190 nan 0.000 0.436 131 D N 4.699 125.126 120.400 0.046 0.000 2.478 131 D HA 0.201 4.851 4.640 0.017 0.000 0.274 131 D C 1.022 177.343 176.300 0.036 0.000 1.234 131 D CA -0.657 53.367 54.000 0.040 0.000 1.069 131 D CB 0.790 41.609 40.800 0.031 0.000 1.113 131 D HN 0.264 nan 8.370 nan 0.000 0.571 132 R N -0.861 119.658 120.500 0.032 0.000 2.189 132 R HA -0.031 4.320 4.340 0.017 0.000 0.223 132 R C 1.269 177.578 176.300 0.016 0.000 1.092 132 R CA 1.001 57.117 56.100 0.027 0.000 0.989 132 R CB -0.077 30.238 30.300 0.026 0.000 0.876 132 R HN 0.569 nan 8.270 nan 0.000 0.457 133 E N -0.424 119.782 120.200 0.010 0.000 2.465 133 E HA 0.092 4.453 4.350 0.017 0.000 0.191 133 E C 0.531 177.125 176.600 -0.009 0.000 1.053 133 E CA 0.255 56.654 56.400 -0.002 0.000 0.869 133 E CB 0.783 30.481 29.700 -0.004 0.000 0.977 133 E HN 0.459 nan 8.360 nan 0.000 0.483 134 G N 2.256 111.055 108.800 -0.001 0.000 2.147 134 G HA2 -0.296 3.675 3.960 0.017 0.000 0.244 134 G HA3 -0.296 3.675 3.960 0.017 0.000 0.244 134 G C -0.029 174.864 174.900 -0.012 0.000 1.005 134 G CA 0.067 45.162 45.100 -0.009 0.000 0.713 134 G HN 0.135 nan 8.290 nan 0.000 0.515 135 K N -0.036 120.363 120.400 -0.003 0.000 2.138 135 K HA 0.553 4.884 4.320 0.017 0.000 0.263 135 K C 0.314 176.923 176.600 0.015 0.000 0.965 135 K CA -0.883 55.400 56.287 -0.007 0.000 0.868 135 K CB 2.496 34.991 32.500 -0.009 0.000 1.083 135 K HN -0.001 nan 8.250 nan 0.000 0.443 136 V N 4.043 123.967 119.914 0.017 0.000 2.397 136 V HA -0.025 4.105 4.120 0.017 0.000 0.262 136 V C 1.067 177.183 176.094 0.037 0.000 1.047 136 V CA 0.014 62.350 62.300 0.059 0.000 1.003 136 V CB 0.485 32.370 31.823 0.103 0.000 1.037 136 V HN 0.713 nan 8.190 nan 0.000 0.480 137 V N 1.926 121.859 119.914 0.031 0.000 3.578 137 V HA 0.765 4.895 4.120 0.017 0.000 0.290 137 V C 0.595 176.674 176.094 -0.025 0.000 1.376 137 V CA 0.551 62.855 62.300 0.007 0.000 1.083 137 V CB 0.074 31.907 31.823 0.016 0.000 0.911 137 V HN 0.821 nan 8.190 nan 0.000 0.433 138 A N 0.525 123.315 122.820 -0.049 0.000 2.566 138 A HA 0.864 5.195 4.320 0.017 0.000 0.297 138 A C -1.578 175.828 177.584 -0.296 0.000 1.059 138 A CA -0.485 51.428 52.037 -0.206 0.000 0.691 138 A CB 1.884 20.774 19.000 -0.183 0.000 1.282 138 A HN 0.260 nan 8.150 nan 0.000 0.401 139 L N 0.794 121.699 121.223 -0.529 0.000 2.371 139 L HA 0.855 5.206 4.340 0.017 0.000 0.262 139 L C -1.252 175.131 176.870 -0.811 0.000 1.006 139 L CA -0.105 54.452 54.840 -0.471 0.000 0.818 139 L CB 1.911 43.868 42.059 -0.170 0.000 1.354 139 L HN 0.620 nan 8.230 nan 0.000 0.415 140 F N 0.695 120.601 119.950 -0.074 0.000 2.561 140 F HA 0.778 5.315 4.527 0.017 0.000 0.313 140 F C 0.076 175.672 175.800 -0.340 0.000 1.126 140 F CA -0.871 57.046 58.000 -0.140 0.000 0.918 140 F CB 1.964 40.888 39.000 -0.127 0.000 1.199 140 F HN 0.454 nan 8.300 nan 0.000 0.444 141 A N 2.190 124.780 122.820 -0.383 0.000 2.305 141 A HA 0.821 5.151 4.320 0.017 0.000 0.322 141 A C 0.568 177.866 177.584 -0.476 0.000 1.187 141 A CA 0.169 51.643 52.037 -0.938 0.000 0.825 141 A CB 0.377 18.734 19.000 -1.070 0.000 1.164 141 A HN 1.636 nan 8.150 nan 0.000 0.498 142 G N 1.405 109.920 108.800 -0.475 0.000 2.528 142 G HA2 -0.125 3.845 3.960 0.017 0.000 0.262 142 G HA3 -0.125 3.845 3.960 0.017 0.000 0.262 142 G C 0.248 175.048 174.900 -0.167 0.000 1.200 142 G CA 0.501 45.447 45.100 -0.256 0.000 0.951 142 G HN 1.806 nan 8.290 nan 0.000 0.566 143 R N 1.174 121.603 120.500 -0.119 0.000 2.370 143 R HA 0.619 4.970 4.340 0.017 0.000 0.309 143 R C 0.564 176.799 176.300 -0.108 0.000 1.059 143 R CA 1.016 57.059 56.100 -0.095 0.000 0.981 143 R CB 0.234 30.489 30.300 -0.075 0.000 0.972 143 R HN 1.623 nan 8.270 nan 0.000 0.437 144 A N 3.698 126.433 122.820 -0.142 0.000 2.354 144 A HA 0.549 4.880 4.320 0.017 0.000 0.269 144 A C 0.357 177.758 177.584 -0.304 0.000 1.109 144 A CA -0.217 51.632 52.037 -0.312 0.000 0.800 144 A CB 0.688 19.416 19.000 -0.453 0.000 1.045 144 A HN 0.934 nan 8.150 nan 0.000 0.489 145 G N 0.229 108.804 108.800 -0.375 0.000 2.442 145 G HA2 0.320 4.290 3.960 0.017 0.000 0.249 145 G HA3 0.320 4.290 3.960 0.017 0.000 0.249 145 G C 0.838 175.601 174.900 -0.228 0.000 1.263 145 G CA -0.080 44.883 45.100 -0.230 0.000 0.846 145 G HN 0.996 nan 8.290 nan 0.000 0.555 146 R N 1.006 121.431 120.500 -0.124 0.000 2.080 146 R HA -0.131 4.219 4.340 0.017 0.000 0.236 146 R C 2.163 178.418 176.300 -0.075 0.000 1.137 146 R CA 2.007 58.057 56.100 -0.083 0.000 0.943 146 R CB -0.275 29.999 30.300 -0.043 0.000 0.846 146 R HN 0.750 nan 8.270 nan 0.000 0.431 147 E N -0.362 119.802 120.200 -0.060 0.000 2.072 147 E HA -0.183 4.178 4.350 0.017 0.000 0.191 147 E C 1.833 178.409 176.600 -0.039 0.000 0.985 147 E CA 1.097 57.477 56.400 -0.034 0.000 0.801 147 E CB -0.117 29.572 29.700 -0.019 0.000 0.750 147 E HN 0.502 nan 8.360 nan 0.000 0.452 148 A N 1.090 123.861 122.820 -0.083 0.000 1.883 148 A HA -0.208 4.123 4.320 0.017 0.000 0.217 148 A C 2.143 179.669 177.584 -0.097 0.000 1.186 148 A CA 1.518 53.512 52.037 -0.072 0.000 0.624 148 A CB -0.770 18.141 19.000 -0.148 0.000 0.822 148 A HN 0.385 nan 8.150 nan 0.000 0.444 149 L N -0.411 120.635 121.223 -0.295 0.000 2.056 149 L HA -0.071 4.280 4.340 0.017 0.000 0.207 149 L C 2.331 179.211 176.870 0.017 0.000 1.078 149 L CA 1.625 56.354 54.840 -0.185 0.000 0.749 149 L CB -0.553 41.375 42.059 -0.219 0.000 0.901 149 L HN 0.407 nan 8.230 nan 0.000 0.433 150 L N -0.675 120.554 121.223 0.010 0.000 2.046 150 L HA -0.231 4.119 4.340 0.017 0.000 0.208 150 L C 2.229 179.133 176.870 0.056 0.000 1.077 150 L CA 1.424 56.290 54.840 0.044 0.000 0.747 150 L CB -0.746 41.328 42.059 0.026 0.000 0.896 150 L HN 0.271 nan 8.230 nan 0.000 0.432 151 D N -0.011 120.420 120.400 0.052 0.000 2.117 151 D HA -0.161 4.490 4.640 0.017 0.000 0.197 151 D C 2.227 178.581 176.300 0.090 0.000 0.987 151 D CA 1.466 55.505 54.000 0.064 0.000 0.829 151 D CB -0.126 40.712 40.800 0.063 0.000 0.961 151 D HN 0.313 nan 8.370 nan 0.000 0.460 152 A N 0.356 123.257 122.820 0.136 0.000 1.933 152 A HA -0.122 4.209 4.320 0.017 0.000 0.218 152 A C 2.333 179.988 177.584 0.117 0.000 1.175 152 A CA 0.928 53.061 52.037 0.160 0.000 0.628 152 A CB -0.745 18.433 19.000 0.298 0.000 0.814 152 A HN 0.216 nan 8.150 nan 0.000 0.444 153 L N -0.733 120.556 121.223 0.111 0.000 2.056 153 L HA -0.157 4.194 4.340 0.017 0.000 0.207 153 L C 2.563 179.477 176.870 0.074 0.000 1.078 153 L CA 0.953 55.849 54.840 0.093 0.000 0.749 153 L CB -0.457 41.665 42.059 0.106 0.000 0.901 153 L HN 0.383 nan 8.230 nan 0.000 0.433 154 L N -0.601 120.662 121.223 0.067 0.000 2.012 154 L HA -0.259 4.091 4.340 0.017 0.000 0.210 154 L C 2.462 179.361 176.870 0.049 0.000 1.073 154 L CA 1.307 56.179 54.840 0.053 0.000 0.748 154 L CB -0.492 41.595 42.059 0.046 0.000 0.891 154 L HN 0.265 nan 8.230 nan 0.000 0.431 155 L N -0.424 120.831 121.223 0.053 0.000 2.191 155 L HA -0.153 4.198 4.340 0.017 0.000 0.212 155 L C 2.431 179.328 176.870 0.044 0.000 1.103 155 L CA 0.866 55.733 54.840 0.046 0.000 0.769 155 L CB -0.530 41.559 42.059 0.050 0.000 0.908 155 L HN 0.238 nan 8.230 nan 0.000 0.438 156 A N -0.728 122.123 122.820 0.051 0.000 2.275 156 A HA 0.380 4.710 4.320 0.017 0.000 0.212 156 A C 1.569 179.180 177.584 0.045 0.000 1.201 156 A CA 0.639 52.705 52.037 0.048 0.000 0.843 156 A CB -0.155 18.878 19.000 0.056 0.000 0.873 156 A HN 0.473 nan 8.150 nan 0.000 0.492 157 G N -1.992 106.835 108.800 0.044 0.000 2.131 157 G HA2 0.178 4.149 3.960 0.017 0.000 0.201 157 G HA3 0.178 4.149 3.960 0.017 0.000 0.201 157 G C 0.334 175.261 174.900 0.045 0.000 1.000 157 G CA 0.166 45.290 45.100 0.040 0.000 0.680 157 G HN 1.413 nan 8.290 nan 0.000 0.514 158 A N -0.231 122.621 122.820 0.052 0.000 2.257 158 A HA 0.792 5.123 4.320 0.017 0.000 0.289 158 A C 0.152 177.764 177.584 0.046 0.000 1.095 158 A CA 0.499 52.569 52.037 0.056 0.000 0.836 158 A CB 0.646 19.689 19.000 0.072 0.000 1.111 158 A HN 1.116 nan 8.150 nan 0.000 0.497 159 D N -1.493 118.932 120.400 0.042 0.000 2.753 159 D HA 0.550 5.201 4.640 0.017 0.000 0.224 159 D C -0.584 175.734 176.300 0.029 0.000 1.213 159 D CA -0.448 53.571 54.000 0.033 0.000 0.833 159 D CB 0.906 41.722 40.800 0.026 0.000 1.607 159 D HN 0.712 nan 8.370 nan 0.000 0.463 160 L N 0.000 121.237 121.223 0.023 0.000 2.949 160 L HA 0.000 4.350 4.340 0.017 0.000 0.249 160 L CA 0.000 54.849 54.840 0.016 0.000 0.813 160 L CB 0.000 42.069 42.059 0.016 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502