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 2zjq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKVAGIVKL QLPAGKATPA PPVGPALGQY GANIMEFTKA FNAQTADKGD DATA SEQUENCE AIIPVEITIY ADRSFTFITK TPPMSYLIRK AAGIGKGSST PNKAKVGKLN DATA SEQUENCE WDQVLEIAKT KMPDLNAGSV EAAANTVAGT ARSMGVTVEG GPNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.023 121.429 120.400 0.009 0.000 2.562 2 K HA 0.365 4.685 4.320 0.000 0.000 0.267 2 K C 0.361 176.988 176.600 0.045 0.000 0.938 2 K CA -0.510 55.772 56.287 -0.008 0.000 0.840 2 K CB 2.810 35.252 32.500 -0.097 0.000 1.390 2 K HN -0.095 nan 8.250 nan 0.000 0.428 3 K N 0.561 120.982 120.400 0.035 0.000 2.202 3 K HA 0.065 4.385 4.320 0.000 0.000 0.201 3 K C 0.184 176.825 176.600 0.068 0.000 1.051 3 K CA 0.644 56.963 56.287 0.053 0.000 0.977 3 K CB -0.097 32.425 32.500 0.038 0.000 0.792 3 K HN 0.380 nan 8.250 nan 0.000 0.469 4 V N 2.045 121.993 119.914 0.056 0.000 4.056 4 V HA -0.196 3.924 4.120 0.000 0.000 0.459 4 V C 0.902 177.026 176.094 0.050 0.000 0.682 4 V CA 0.468 62.810 62.300 0.071 0.000 1.872 4 V CB -1.874 30.039 31.823 0.149 0.000 2.268 4 V HN 0.609 nan 8.190 nan 0.000 0.494 5 A N 2.879 125.719 122.820 0.034 0.000 2.265 5 A HA 0.575 4.895 4.320 0.000 0.000 0.213 5 A C 1.124 178.722 177.584 0.024 0.000 1.255 5 A CA 1.000 53.053 52.037 0.027 0.000 0.862 5 A CB -0.144 18.868 19.000 0.019 0.000 0.852 5 A HN 1.774 nan 8.150 nan 0.000 0.484 6 G N -1.055 107.762 108.800 0.028 0.000 2.630 6 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 6 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 6 G C -0.702 174.202 174.900 0.007 0.000 1.285 6 G CA -0.776 44.335 45.100 0.018 0.000 0.958 6 G HN 0.147 nan 8.290 nan 0.000 0.479 7 I N 0.386 120.952 120.570 -0.006 0.000 2.392 7 I HA 0.285 4.455 4.170 0.000 0.000 0.295 7 I C -0.222 175.869 176.117 -0.043 0.000 0.985 7 I CA -0.924 60.359 61.300 -0.028 0.000 1.221 7 I CB 2.083 40.070 38.000 -0.022 0.000 1.366 7 I HN -0.016 nan 8.210 nan 0.000 0.467 8 V N 6.634 126.499 119.914 -0.082 0.000 2.432 8 V HA 0.298 4.418 4.120 0.000 0.000 0.271 8 V C 0.026 176.058 176.094 -0.103 0.000 1.046 8 V CA -0.410 61.821 62.300 -0.116 0.000 0.945 8 V CB 0.658 32.354 31.823 -0.212 0.000 0.992 8 V HN 0.671 nan 8.190 nan 0.000 0.471 9 K N 6.437 126.790 120.400 -0.080 0.000 2.427 9 K HA 0.864 5.184 4.320 0.000 0.000 0.252 9 K C -1.041 175.522 176.600 -0.061 0.000 0.931 9 K CA -0.654 55.599 56.287 -0.057 0.000 0.793 9 K CB 2.565 35.048 32.500 -0.028 0.000 1.211 9 K HN 0.672 nan 8.250 nan 0.000 0.426 10 L N -1.556 119.633 121.223 -0.056 0.000 2.801 10 L HA 0.510 4.850 4.340 0.000 0.000 0.264 10 L C -1.779 175.065 176.870 -0.044 0.000 1.086 10 L CA -1.225 53.580 54.840 -0.059 0.000 0.920 10 L CB 2.037 44.041 42.059 -0.092 0.000 1.529 10 L HN 0.498 nan 8.230 nan 0.000 0.399 11 Q N 1.592 121.362 119.800 -0.050 0.000 2.290 11 Q HA 0.654 4.994 4.340 0.000 0.000 0.269 11 Q C -1.519 174.442 176.000 -0.065 0.000 1.016 11 Q CA -0.494 55.285 55.803 -0.040 0.000 0.754 11 Q CB 2.844 31.563 28.738 -0.033 0.000 1.247 11 Q HN 0.477 nan 8.270 nan 0.000 0.451 12 L N 3.343 124.525 121.223 -0.067 0.000 2.343 12 L HA 0.390 4.731 4.340 0.000 0.000 0.275 12 L C -1.751 175.135 176.870 0.027 0.000 1.056 12 L CA -2.005 52.786 54.840 -0.083 0.000 0.804 12 L CB 0.753 42.607 42.059 -0.341 0.000 1.203 12 L HN 0.352 nan 8.230 nan 0.000 0.440 13 P HA -0.163 nan 4.420 nan 0.000 0.199 13 P C 0.447 177.763 177.300 0.027 0.000 1.085 13 P CA 1.593 64.677 63.100 -0.025 0.000 0.924 13 P CB 0.345 32.031 31.700 -0.024 0.000 0.736 14 A N -3.192 119.669 122.820 0.068 0.000 1.852 14 A HA 0.546 4.866 4.320 0.000 0.000 0.205 14 A C 1.300 178.880 177.584 -0.007 0.000 1.757 14 A CA 0.869 52.907 52.037 0.002 0.000 1.088 14 A CB -0.052 18.926 19.000 -0.037 0.000 1.079 14 A HN 0.308 nan 8.150 nan 0.000 0.524 15 G N 0.154 109.011 108.800 0.096 0.000 5.072 15 G HA2 0.452 4.412 3.960 0.000 0.000 0.208 15 G HA3 0.452 4.412 3.960 0.000 0.000 0.208 15 G C -0.109 174.857 174.900 0.111 0.000 0.804 15 G CA -0.053 45.121 45.100 0.123 0.000 0.619 15 G HN 0.161 nan 8.290 nan 0.000 0.427 16 K N 0.807 121.271 120.400 0.106 0.000 3.623 16 K HA 0.763 5.083 4.320 0.000 0.000 0.187 16 K C 1.779 178.360 176.600 -0.031 0.000 1.136 16 K CA 0.668 56.965 56.287 0.017 0.000 1.555 16 K CB -0.356 32.142 32.500 -0.003 0.000 2.144 16 K HN 0.935 nan 8.250 nan 0.000 0.483 17 A N 0.075 122.850 122.820 -0.075 0.000 2.826 17 A HA -0.246 4.074 4.320 0.000 0.000 0.274 17 A C 1.019 178.582 177.584 -0.036 0.000 1.443 17 A CA 1.845 53.828 52.037 -0.091 0.000 0.833 17 A CB -2.608 16.276 19.000 -0.193 0.000 1.023 17 A HN 0.419 nan 8.150 nan 0.000 0.600 18 T N -0.942 113.598 114.554 -0.023 0.000 3.071 18 T HA 0.221 4.571 4.350 0.000 0.000 0.239 18 T C -0.770 173.926 174.700 -0.007 0.000 0.997 18 T CA 0.776 62.871 62.100 -0.007 0.000 1.134 18 T CB -0.569 68.298 68.868 -0.003 0.000 0.928 18 T HN 0.549 nan 8.240 nan 0.000 0.453 19 P HA 0.288 nan 4.420 nan 0.000 0.272 19 P C 0.618 177.911 177.300 -0.011 0.000 1.248 19 P CA 0.086 63.180 63.100 -0.009 0.000 0.799 19 P CB 0.371 32.063 31.700 -0.012 0.000 0.997 20 A N 1.180 123.995 122.820 -0.008 0.000 1.874 20 A HA 0.007 4.327 4.320 0.000 0.000 0.214 20 A C -0.434 177.142 177.584 -0.013 0.000 1.189 20 A CA 1.371 53.403 52.037 -0.008 0.000 0.615 20 A CB -2.280 16.718 19.000 -0.003 0.000 0.830 20 A HN 0.457 nan 8.150 nan 0.000 0.443 21 P HA -0.138 nan 4.420 nan 0.000 0.216 21 P C -1.303 175.981 177.300 -0.026 0.000 1.157 21 P CA 1.854 64.944 63.100 -0.017 0.000 0.880 21 P CB -0.924 30.767 31.700 -0.015 0.000 0.791 22 P HA -0.131 nan 4.420 nan 0.000 0.205 22 P C 1.529 178.796 177.300 -0.055 0.000 1.181 22 P CA 1.262 64.335 63.100 -0.045 0.000 0.933 22 P CB -0.508 31.162 31.700 -0.049 0.000 0.775 23 V N -2.190 117.691 119.914 -0.055 0.000 2.906 23 V HA 0.300 4.420 4.120 0.000 0.000 0.221 23 V C 1.805 177.869 176.094 -0.050 0.000 1.147 23 V CA 1.188 63.444 62.300 -0.073 0.000 1.235 23 V CB -1.305 30.466 31.823 -0.087 0.000 1.000 23 V HN 0.488 nan 8.190 nan 0.000 0.510 24 G N 1.062 109.841 108.800 -0.035 0.000 2.634 24 G HA2 -0.310 3.650 3.960 0.000 0.000 0.318 24 G HA3 -0.310 3.650 3.960 0.000 0.000 0.318 24 G C -1.120 173.780 174.900 -0.001 0.000 1.207 24 G CA 0.676 45.768 45.100 -0.013 0.000 0.987 24 G HN 0.429 nan 8.290 nan 0.000 0.547 25 P HA 0.063 nan 4.420 nan 0.000 0.222 25 P C 2.000 179.357 177.300 0.095 0.000 1.142 25 P CA 2.574 65.707 63.100 0.055 0.000 0.788 25 P CB -0.350 31.374 31.700 0.040 0.000 0.767 26 A N -1.288 121.542 122.820 0.016 0.000 2.076 26 A HA -0.105 4.215 4.320 0.000 0.000 0.220 26 A C 1.773 179.221 177.584 -0.225 0.000 1.160 26 A CA 1.451 53.459 52.037 -0.049 0.000 0.653 26 A CB -0.946 17.981 19.000 -0.121 0.000 0.801 26 A HN 0.241 nan 8.150 nan 0.000 0.455 27 L N -3.157 117.976 121.223 -0.150 0.000 3.515 27 L HA 0.223 4.563 4.340 0.000 0.000 0.322 27 L C 2.014 178.904 176.870 0.033 0.000 1.225 27 L CA 0.305 55.005 54.840 -0.232 0.000 1.104 27 L CB 0.306 42.179 42.059 -0.310 0.000 1.506 27 L HN 0.335 nan 8.230 nan 0.000 0.624 28 G N -0.325 108.533 108.800 0.097 0.000 2.441 28 G HA2 -0.128 3.832 3.960 0.000 0.000 0.212 28 G HA3 -0.128 3.832 3.960 0.000 0.000 0.212 28 G C 1.227 176.210 174.900 0.138 0.000 1.164 28 G CA 0.189 45.349 45.100 0.099 0.000 0.811 28 G HN 0.277 nan 8.290 nan 0.000 0.535 29 Q N -0.584 119.321 119.800 0.175 0.000 2.437 29 Q HA -0.028 4.312 4.340 0.000 0.000 0.210 29 Q C 1.665 177.686 176.000 0.035 0.000 0.972 29 Q CA 0.636 56.482 55.803 0.073 0.000 0.903 29 Q CB -0.082 28.653 28.738 -0.004 0.000 0.967 29 Q HN 0.653 nan 8.270 nan 0.000 0.486 30 Y N -0.123 120.174 120.300 -0.006 0.000 2.544 30 Y HA 0.158 4.708 4.550 0.000 0.000 0.286 30 Y C 1.325 177.234 175.900 0.015 0.000 1.141 30 Y CA 0.459 58.560 58.100 0.001 0.000 1.299 30 Y CB 0.122 38.580 38.460 -0.003 0.000 1.030 30 Y HN 0.099 nan 8.280 nan 0.000 0.543 31 G N 0.643 109.542 108.800 0.165 0.000 2.462 31 G HA2 0.126 4.086 3.960 0.000 0.000 0.283 31 G HA3 0.126 4.086 3.960 0.000 0.000 0.283 31 G C -0.213 174.757 174.900 0.117 0.000 1.043 31 G CA 0.081 45.245 45.100 0.107 0.000 1.300 31 G HN 0.728 nan 8.290 nan 0.000 0.518 32 A N 1.332 124.225 122.820 0.122 0.000 2.599 32 A HA 0.843 5.163 4.320 0.000 0.000 0.290 32 A C -0.087 177.580 177.584 0.139 0.000 1.101 32 A CA -0.170 51.949 52.037 0.136 0.000 0.674 32 A CB 0.789 19.900 19.000 0.186 0.000 1.277 32 A HN 1.428 nan 8.150 nan 0.000 0.419 33 N N -0.054 118.753 118.700 0.177 0.000 2.503 33 N HA 0.433 5.173 4.740 0.000 0.000 0.267 33 N C -0.008 175.638 175.510 0.226 0.000 1.214 33 N CA -0.085 53.072 53.050 0.178 0.000 0.959 33 N CB 1.537 40.125 38.487 0.168 0.000 1.142 33 N HN 0.586 nan 8.380 nan 0.000 0.455 34 I N -0.490 120.174 120.570 0.157 0.000 4.770 34 I HA -0.057 4.113 4.170 0.000 0.000 0.327 34 I C 1.479 177.688 176.117 0.154 0.000 1.271 34 I CA 0.016 61.390 61.300 0.123 0.000 1.320 34 I CB -0.001 38.025 38.000 0.044 0.000 1.319 34 I HN 0.390 nan 8.210 nan 0.000 0.462 35 M N 0.669 120.347 119.600 0.130 0.000 2.539 35 M HA -0.051 4.429 4.480 0.000 0.000 0.261 35 M C 1.553 177.936 176.300 0.137 0.000 1.069 35 M CA 1.666 57.030 55.300 0.107 0.000 1.081 35 M CB -0.871 31.778 32.600 0.081 0.000 1.412 35 M HN 0.076 nan 8.290 nan 0.000 0.482 36 E N 0.320 120.651 120.200 0.218 0.000 2.127 36 E HA -0.002 4.348 4.350 0.000 0.000 0.191 36 E C 1.651 178.449 176.600 0.330 0.000 0.964 36 E CA 0.704 57.262 56.400 0.263 0.000 0.832 36 E CB -0.495 29.393 29.700 0.314 0.000 0.790 36 E HN 0.476 nan 8.360 nan 0.000 0.465 37 F N 1.040 121.112 119.950 0.203 0.000 2.216 37 F HA -0.118 4.409 4.527 0.000 0.000 0.300 37 F C 1.866 177.674 175.800 0.014 0.000 1.085 37 F CA 1.744 59.800 58.000 0.093 0.000 1.326 37 F CB -0.548 38.325 39.000 -0.210 0.000 1.027 37 F HN 0.002 nan 8.300 nan 0.000 0.497 38 T N 0.432 114.960 114.554 -0.043 0.000 2.701 38 T HA -0.180 4.170 4.350 0.000 0.000 0.263 38 T C 1.919 176.574 174.700 -0.075 0.000 1.040 38 T CA 1.762 63.793 62.100 -0.115 0.000 1.147 38 T CB -0.211 68.648 68.868 -0.016 0.000 0.865 38 T HN 0.229 nan 8.240 nan 0.000 0.426 39 K N 1.282 121.676 120.400 -0.010 0.000 2.288 39 K HA 0.168 4.488 4.320 0.000 0.000 0.201 39 K C 1.944 178.533 176.600 -0.018 0.000 1.048 39 K CA 0.816 57.101 56.287 -0.003 0.000 0.956 39 K CB -0.008 32.513 32.500 0.035 0.000 0.746 39 K HN 0.231 nan 8.250 nan 0.000 0.461 40 A N -0.067 122.747 122.820 -0.011 0.000 2.370 40 A HA 0.084 4.404 4.320 0.000 0.000 0.238 40 A C 1.092 178.470 177.584 -0.344 0.000 1.289 40 A CA 0.049 52.082 52.037 -0.007 0.000 0.885 40 A CB -0.253 18.934 19.000 0.312 0.000 0.961 40 A HN 0.294 nan 8.150 nan 0.000 0.499 41 F N -0.390 119.240 119.950 -0.533 0.000 2.463 41 F HA 0.185 4.712 4.527 0.000 0.000 0.271 41 F C 1.498 177.073 175.800 -0.374 0.000 0.888 41 F CA 0.767 58.376 58.000 -0.652 0.000 1.149 41 F CB -0.147 38.361 39.000 -0.820 0.000 1.071 41 F HN 0.262 nan 8.300 nan 0.000 0.802 42 N N 0.880 119.370 118.700 -0.350 0.000 2.381 42 N HA -0.071 4.669 4.740 0.000 0.000 0.182 42 N C 1.636 176.985 175.510 -0.269 0.000 1.025 42 N CA 1.322 54.160 53.050 -0.353 0.000 0.888 42 N CB -0.119 38.270 38.487 -0.162 0.000 0.965 42 N HN 0.371 nan 8.380 nan 0.000 0.438 43 A N -0.394 122.304 122.820 -0.204 0.000 1.929 43 A HA -0.088 4.232 4.320 0.000 0.000 0.216 43 A C 2.145 179.645 177.584 -0.141 0.000 1.176 43 A CA 1.322 53.282 52.037 -0.129 0.000 0.628 43 A CB -0.553 18.408 19.000 -0.064 0.000 0.816 43 A HN 0.409 nan 8.150 nan 0.000 0.444 44 Q N 0.052 119.731 119.800 -0.201 0.000 2.212 44 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 44 Q C 1.723 177.589 176.000 -0.223 0.000 0.950 44 Q CA 1.938 57.643 55.803 -0.164 0.000 0.863 44 Q CB -0.513 28.141 28.738 -0.140 0.000 0.944 44 Q HN 0.612 nan 8.270 nan 0.000 0.465 45 T N -2.572 111.748 114.554 -0.389 0.000 3.317 45 T HA 0.370 4.720 4.350 0.000 0.000 0.250 45 T C 1.415 175.957 174.700 -0.262 0.000 1.106 45 T CA 0.363 62.226 62.100 -0.396 0.000 0.986 45 T CB 0.050 68.488 68.868 -0.718 0.000 1.010 45 T HN 0.260 nan 8.240 nan 0.000 0.560 46 A N 1.958 124.661 122.820 -0.196 0.000 1.969 46 A HA -0.105 4.215 4.320 0.000 0.000 0.218 46 A C 2.264 179.791 177.584 -0.095 0.000 1.169 46 A CA 1.469 53.427 52.037 -0.132 0.000 0.635 46 A CB -0.651 18.289 19.000 -0.099 0.000 0.810 46 A HN 0.580 nan 8.150 nan 0.000 0.445 47 D N -0.354 119.994 120.400 -0.086 0.000 2.084 47 D HA -0.123 4.517 4.640 0.000 0.000 0.196 47 D C 0.617 176.884 176.300 -0.054 0.000 0.985 47 D CA 1.151 55.116 54.000 -0.057 0.000 0.826 47 D CB 0.023 40.796 40.800 -0.044 0.000 0.978 47 D HN 0.220 nan 8.370 nan 0.000 0.456 48 K N 0.631 120.989 120.400 -0.070 0.000 2.419 48 K HA 0.471 4.791 4.320 0.000 0.000 0.244 48 K C -0.304 176.251 176.600 -0.074 0.000 1.045 48 K CA -0.504 55.751 56.287 -0.053 0.000 1.004 48 K CB 1.024 33.502 32.500 -0.036 0.000 1.376 48 K HN 0.036 nan 8.250 nan 0.000 0.460 49 G N 0.967 109.732 108.800 -0.059 0.000 2.820 49 G HA2 0.322 4.282 3.960 0.000 0.000 0.291 49 G HA3 0.322 4.282 3.960 0.000 0.000 0.291 49 G C -0.849 174.042 174.900 -0.014 0.000 1.323 49 G CA -0.656 44.406 45.100 -0.064 0.000 1.055 49 G HN 0.624 nan 8.290 nan 0.000 0.520 50 D N -1.619 118.776 120.400 -0.008 0.000 2.837 50 D HA -0.120 4.520 4.640 0.000 0.000 0.230 50 D C 0.299 176.662 176.300 0.105 0.000 1.152 50 D CA 1.564 55.584 54.000 0.034 0.000 0.736 50 D CB -1.251 39.569 40.800 0.033 0.000 1.084 50 D HN 0.989 nan 8.370 nan 0.000 0.429 51 A N -0.019 122.849 122.820 0.080 0.000 2.540 51 A HA 0.599 4.919 4.320 0.000 0.000 0.297 51 A C -0.066 177.497 177.584 -0.036 0.000 1.056 51 A CA -0.701 51.443 52.037 0.179 0.000 0.700 51 A CB 1.240 20.397 19.000 0.261 0.000 1.280 51 A HN 0.113 nan 8.150 nan 0.000 0.398 52 I N 2.326 122.701 120.570 -0.324 0.000 2.598 52 I HA 0.148 4.318 4.170 0.000 0.000 0.284 52 I C -0.476 175.603 176.117 -0.062 0.000 1.140 52 I CA 0.752 61.892 61.300 -0.266 0.000 1.420 52 I CB 0.229 37.934 38.000 -0.491 0.000 1.387 52 I HN 0.408 nan 8.210 nan 0.000 0.553 53 I N 8.717 129.299 120.570 0.019 0.000 2.468 53 I HA 0.302 4.472 4.170 0.000 0.000 0.285 53 I C -2.275 173.904 176.117 0.103 0.000 1.039 53 I CA -2.048 59.292 61.300 0.066 0.000 1.074 53 I CB 2.126 40.161 38.000 0.057 0.000 1.228 53 I HN 0.326 nan 8.210 nan 0.000 0.436 54 P HA 0.174 nan 4.420 nan 0.000 0.271 54 P C -0.838 176.519 177.300 0.096 0.000 1.216 54 P CA -0.052 63.086 63.100 0.062 0.000 0.771 54 P CB 1.700 33.426 31.700 0.043 0.000 0.864 55 V N 3.495 123.464 119.914 0.091 0.000 2.709 55 V HA 0.290 4.410 4.120 0.000 0.000 0.308 55 V C 0.104 176.252 176.094 0.089 0.000 1.062 55 V CA -0.666 61.715 62.300 0.135 0.000 0.901 55 V CB 2.172 34.120 31.823 0.209 0.000 1.003 55 V HN 0.471 nan 8.190 nan 0.000 0.425 56 E N 4.268 124.528 120.200 0.100 0.000 2.134 56 E HA 0.542 4.892 4.350 0.000 0.000 0.278 56 E C -1.032 175.593 176.600 0.041 0.000 0.959 56 E CA -0.393 56.034 56.400 0.044 0.000 0.783 56 E CB 2.074 31.797 29.700 0.038 0.000 1.095 56 E HN 0.522 nan 8.360 nan 0.000 0.399 57 I N 2.469 123.006 120.570 -0.055 0.000 2.353 57 I HA 0.176 4.346 4.170 0.000 0.000 0.293 57 I C -0.048 175.990 176.117 -0.132 0.000 0.992 57 I CA -0.289 60.937 61.300 -0.124 0.000 1.268 57 I CB 1.469 39.260 38.000 -0.349 0.000 1.387 57 I HN 0.355 nan 8.210 nan 0.000 0.478 58 T N 7.196 121.666 114.554 -0.140 0.000 2.864 58 T HA 0.521 4.871 4.350 0.000 0.000 0.310 58 T C -0.070 174.408 174.700 -0.371 0.000 1.040 58 T CA -0.327 61.638 62.100 -0.225 0.000 0.977 58 T CB 0.429 69.158 68.868 -0.232 0.000 0.976 58 T HN 0.259 nan 8.240 nan 0.000 0.459 59 I N 3.602 124.012 120.570 -0.266 0.000 2.396 59 I HA 0.381 4.551 4.170 0.000 0.000 0.292 59 I C -0.008 175.969 176.117 -0.233 0.000 0.999 59 I CA -0.748 60.422 61.300 -0.217 0.000 1.310 59 I CB 0.843 38.814 38.000 -0.049 0.000 1.404 59 I HN 0.526 nan 8.210 nan 0.000 0.496 60 Y N 3.710 124.025 120.300 0.024 0.000 2.896 60 Y HA 0.405 4.955 4.550 0.000 0.000 0.444 60 Y C 1.526 177.436 175.900 0.017 0.000 1.328 60 Y CA -0.114 57.991 58.100 0.010 0.000 1.741 60 Y CB -0.151 38.302 38.460 -0.012 0.000 1.633 60 Y HN 0.531 nan 8.280 nan 0.000 0.748 61 A N -0.557 122.396 122.820 0.221 0.000 2.108 61 A HA 0.057 4.377 4.320 0.000 0.000 0.206 61 A C 0.901 178.535 177.584 0.084 0.000 1.212 61 A CA 0.674 52.778 52.037 0.113 0.000 0.843 61 A CB -0.478 18.566 19.000 0.074 0.000 0.902 61 A HN 0.702 nan 8.150 nan 0.000 0.477 62 D N -0.166 120.286 120.400 0.087 0.000 2.538 62 D HA 0.055 4.695 4.640 0.000 0.000 0.234 62 D C 0.044 176.368 176.300 0.041 0.000 1.191 62 D CA -0.282 53.745 54.000 0.046 0.000 0.828 62 D CB -0.516 40.294 40.800 0.016 0.000 0.981 62 D HN 0.358 nan 8.370 nan 0.000 0.490 63 R N -0.813 119.724 120.500 0.061 0.000 3.641 63 R HA -0.168 4.172 4.340 0.000 0.000 0.286 63 R C -0.302 175.980 176.300 -0.031 0.000 1.153 63 R CA 0.820 56.948 56.100 0.047 0.000 0.775 63 R CB -2.624 27.699 30.300 0.039 0.000 1.215 63 R HN 0.235 nan 8.270 nan 0.000 0.474 64 S N 0.807 116.505 115.700 -0.002 0.000 2.433 64 S HA 0.616 5.086 4.470 0.000 0.000 0.310 64 S C -0.182 174.338 174.600 -0.134 0.000 1.097 64 S CA -0.977 57.157 58.200 -0.109 0.000 1.103 64 S CB 0.527 63.786 63.200 0.099 0.000 0.992 64 S HN 0.289 nan 8.310 nan 0.000 0.469 65 F N 2.085 121.984 119.950 -0.085 0.000 2.541 65 F HA 0.912 5.439 4.527 0.000 0.000 0.331 65 F C 0.248 175.934 175.800 -0.189 0.000 1.057 65 F CA -0.891 56.979 58.000 -0.216 0.000 0.975 65 F CB 0.682 39.556 39.000 -0.211 0.000 1.246 65 F HN 0.504 nan 8.300 nan 0.000 0.484 66 T N -1.102 113.499 114.554 0.078 0.000 2.742 66 T HA 0.884 5.234 4.350 0.000 0.000 0.282 66 T C -1.212 173.514 174.700 0.044 0.000 1.025 66 T CA -0.780 61.271 62.100 -0.082 0.000 1.020 66 T CB 2.120 70.891 68.868 -0.161 0.000 1.317 66 T HN 1.155 nan 8.240 nan 0.000 0.538 67 F N -1.646 118.407 119.950 0.172 0.000 2.719 67 F HA 0.807 5.334 4.527 0.000 0.000 0.309 67 F C -2.041 173.845 175.800 0.144 0.000 1.138 67 F CA -2.028 56.080 58.000 0.181 0.000 0.943 67 F CB 0.988 40.199 39.000 0.351 0.000 1.304 67 F HN 0.617 nan 8.300 nan 0.000 0.445 68 I N 1.810 122.639 120.570 0.433 0.000 2.517 68 I HA 0.197 4.367 4.170 0.000 0.000 0.280 68 I C -0.669 175.595 176.117 0.245 0.000 1.061 68 I CA -0.576 60.900 61.300 0.293 0.000 1.091 68 I CB 2.061 40.158 38.000 0.162 0.000 1.205 68 I HN 0.678 nan 8.210 nan 0.000 0.459 69 T N 6.097 120.794 114.554 0.238 0.000 2.759 69 T HA 0.098 4.448 4.350 0.000 0.000 0.273 69 T C 0.668 175.428 174.700 0.101 0.000 0.938 69 T CA 0.314 62.498 62.100 0.140 0.000 1.197 69 T CB -0.028 68.879 68.868 0.064 0.000 0.887 69 T HN 0.477 nan 8.240 nan 0.000 0.540 70 K N 1.857 122.315 120.400 0.097 0.000 2.894 70 K HA 0.450 4.770 4.320 0.000 0.000 0.325 70 K C 0.967 177.601 176.600 0.057 0.000 0.984 70 K CA -0.684 55.647 56.287 0.073 0.000 1.266 70 K CB 0.178 32.721 32.500 0.072 0.000 1.423 70 K HN 0.571 nan 8.250 nan 0.000 0.614 71 T N 0.024 114.610 114.554 0.054 0.000 2.885 71 T HA 0.402 4.752 4.350 0.000 0.000 0.285 71 T C -2.753 171.983 174.700 0.060 0.000 1.019 71 T CA -2.452 59.678 62.100 0.050 0.000 1.010 71 T CB 1.595 70.490 68.868 0.045 0.000 1.022 71 T HN 0.053 nan 8.240 nan 0.000 0.466 72 P HA 0.151 nan 4.420 nan 0.000 0.267 72 P C -2.325 175.035 177.300 0.100 0.000 1.201 72 P CA -0.831 62.329 63.100 0.100 0.000 0.775 72 P CB -0.314 31.478 31.700 0.153 0.000 0.854 73 P HA 0.093 nan 4.420 nan 0.000 0.271 73 P C 0.458 177.825 177.300 0.111 0.000 1.218 73 P CA 0.201 63.358 63.100 0.096 0.000 0.780 73 P CB 0.621 32.371 31.700 0.084 0.000 0.901 74 M N 1.282 120.927 119.600 0.075 0.000 2.374 74 M HA -0.103 4.377 4.480 0.000 0.000 0.264 74 M C 1.800 178.137 176.300 0.062 0.000 1.067 74 M CA 1.580 56.916 55.300 0.059 0.000 1.103 74 M CB -0.635 31.991 32.600 0.043 0.000 1.402 74 M HN 0.325 nan 8.290 nan 0.000 0.444 75 S N -0.695 115.054 115.700 0.082 0.000 2.453 75 S HA -0.107 4.363 4.470 0.000 0.000 0.231 75 S C 1.547 176.225 174.600 0.130 0.000 1.005 75 S CA 0.767 59.018 58.200 0.084 0.000 0.949 75 S CB -0.217 63.030 63.200 0.078 0.000 0.774 75 S HN 0.500 nan 8.310 nan 0.000 0.510 76 Y N 1.692 121.997 120.300 0.009 0.000 2.479 76 Y HA 0.310 4.860 4.550 0.000 0.000 0.283 76 Y C 1.587 177.490 175.900 0.006 0.000 1.109 76 Y CA 0.188 58.293 58.100 0.007 0.000 1.239 76 Y CB -0.294 38.172 38.460 0.009 0.000 1.108 76 Y HN 0.089 nan 8.280 nan 0.000 0.548 77 L N -0.189 121.012 121.223 -0.037 0.000 2.079 77 L HA -0.236 4.104 4.340 0.000 0.000 0.210 77 L C 2.125 178.914 176.870 -0.136 0.000 1.081 77 L CA 1.494 56.267 54.840 -0.112 0.000 0.752 77 L CB -0.531 41.519 42.059 -0.015 0.000 0.896 77 L HN 0.237 nan 8.230 nan 0.000 0.433 78 I N -0.620 119.900 120.570 -0.083 0.000 2.500 78 I HA -0.180 3.990 4.170 0.000 0.000 0.252 78 I C 2.287 178.343 176.117 -0.101 0.000 1.142 78 I CA 0.924 62.183 61.300 -0.069 0.000 1.451 78 I CB -0.243 37.741 38.000 -0.026 0.000 1.093 78 I HN 0.174 nan 8.210 nan 0.000 0.430 79 R N 0.680 121.100 120.500 -0.133 0.000 2.323 79 R HA -0.060 4.280 4.340 0.000 0.000 0.198 79 R C 1.992 178.152 176.300 -0.233 0.000 0.988 79 R CA 0.456 56.474 56.100 -0.135 0.000 1.041 79 R CB -0.007 30.257 30.300 -0.060 0.000 0.926 79 R HN 0.329 nan 8.270 nan 0.000 0.476 80 K N 0.024 120.232 120.400 -0.320 0.000 2.350 80 K HA 0.144 4.464 4.320 0.000 0.000 0.196 80 K C 1.756 178.253 176.600 -0.172 0.000 1.084 80 K CA 0.575 56.674 56.287 -0.314 0.000 0.967 80 K CB 0.295 32.520 32.500 -0.459 0.000 0.950 80 K HN 0.072 nan 8.250 nan 0.000 0.512 81 A N 0.810 123.545 122.820 -0.142 0.000 1.903 81 A HA 0.163 4.483 4.320 0.000 0.000 0.213 81 A C 2.070 179.606 177.584 -0.080 0.000 1.185 81 A CA 1.222 53.202 52.037 -0.095 0.000 0.628 81 A CB -0.322 18.630 19.000 -0.079 0.000 0.830 81 A HN 0.343 nan 8.150 nan 0.000 0.446 82 A N -1.444 121.330 122.820 -0.077 0.000 2.218 82 A HA 0.433 4.753 4.320 0.000 0.000 0.209 82 A C 1.567 179.118 177.584 -0.056 0.000 1.168 82 A CA 1.033 53.034 52.037 -0.061 0.000 0.804 82 A CB -0.851 18.118 19.000 -0.051 0.000 0.834 82 A HN 1.883 nan 8.150 nan 0.000 0.482 83 G N 0.082 108.840 108.800 -0.069 0.000 2.324 83 G HA2 -0.211 3.749 3.960 0.000 0.000 0.292 83 G HA3 -0.211 3.749 3.960 0.000 0.000 0.292 83 G C -0.107 174.769 174.900 -0.040 0.000 1.079 83 G CA 0.286 45.353 45.100 -0.057 0.000 1.026 83 G HN 0.488 nan 8.290 nan 0.000 0.506 84 I N 0.358 120.903 120.570 -0.042 0.000 2.395 84 I HA 0.400 4.570 4.170 0.000 0.000 0.289 84 I C 1.766 177.882 176.117 -0.001 0.000 1.023 84 I CA 0.299 61.587 61.300 -0.019 0.000 1.350 84 I CB 1.285 39.275 38.000 -0.016 0.000 1.409 84 I HN 0.182 nan 8.210 nan 0.000 0.507 85 G N 5.440 114.243 108.800 0.006 0.000 2.411 85 G HA2 -0.004 3.956 3.960 0.000 0.000 0.213 85 G HA3 -0.004 3.956 3.960 0.000 0.000 0.213 85 G C 0.462 175.379 174.900 0.028 0.000 1.166 85 G CA 0.362 45.473 45.100 0.018 0.000 0.802 85 G HN 0.578 nan 8.290 nan 0.000 0.533 86 K N -0.711 119.703 120.400 0.022 0.000 2.578 86 K HA 0.459 4.779 4.320 0.000 0.000 0.269 86 K C -0.430 176.182 176.600 0.020 0.000 0.941 86 K CA -0.614 55.689 56.287 0.026 0.000 0.847 86 K CB 1.333 33.845 32.500 0.020 0.000 1.397 86 K HN 0.136 nan 8.250 nan 0.000 0.422 87 G N 1.287 110.102 108.800 0.024 0.000 2.432 87 G HA2 0.109 4.069 3.960 0.000 0.000 0.239 87 G HA3 0.109 4.069 3.960 0.000 0.000 0.239 87 G C -0.241 174.667 174.900 0.014 0.000 1.291 87 G CA -0.171 44.940 45.100 0.019 0.000 0.863 87 G HN 0.402 nan 8.290 nan 0.000 0.560 88 S N -0.294 115.412 115.700 0.011 0.000 2.601 88 S HA 0.343 4.813 4.470 0.000 0.000 0.271 88 S C 1.640 176.245 174.600 0.008 0.000 1.305 88 S CA 0.061 58.266 58.200 0.008 0.000 1.022 88 S CB 1.048 64.252 63.200 0.006 0.000 0.940 88 S HN 0.969 nan 8.310 nan 0.000 0.525 89 S N 1.115 116.820 115.700 0.007 0.000 2.503 89 S HA 0.101 4.571 4.470 0.000 0.000 0.215 89 S C 0.603 175.207 174.600 0.006 0.000 1.003 89 S CA 0.363 58.567 58.200 0.007 0.000 0.910 89 S CB -0.254 62.950 63.200 0.006 0.000 0.790 89 S HN 0.866 nan 8.310 nan 0.000 0.514 90 T N 0.083 114.640 114.554 0.005 0.000 3.327 90 T HA 0.457 4.807 4.350 0.000 0.000 0.373 90 T C -2.079 172.624 174.700 0.005 0.000 1.589 90 T CA -1.533 60.570 62.100 0.005 0.000 1.497 90 T CB 1.425 70.295 68.868 0.004 0.000 1.032 90 T HN 0.025 nan 8.240 nan 0.000 0.640 91 P HA -0.060 nan 4.420 nan 0.000 0.230 91 P C 1.029 178.332 177.300 0.005 0.000 1.158 91 P CA 0.624 63.728 63.100 0.006 0.000 0.769 91 P CB 0.253 31.957 31.700 0.007 0.000 0.807 92 N N 0.410 119.113 118.700 0.005 0.000 2.368 92 N HA -0.081 4.659 4.740 0.000 0.000 0.176 92 N C 1.705 177.217 175.510 0.004 0.000 1.021 92 N CA 0.666 53.719 53.050 0.005 0.000 0.888 92 N CB -0.390 38.099 38.487 0.005 0.000 0.995 92 N HN 0.179 nan 8.380 nan 0.000 0.437 93 K N 0.658 121.060 120.400 0.003 0.000 2.056 93 K HA 0.231 4.551 4.320 0.000 0.000 0.205 93 K C 0.060 176.661 176.600 0.002 0.000 1.035 93 K CA 0.680 56.969 56.287 0.003 0.000 0.955 93 K CB 0.145 32.646 32.500 0.003 0.000 0.769 93 K HN 0.161 nan 8.250 nan 0.000 0.447 94 A N 1.688 124.509 122.820 0.002 0.000 2.330 94 A HA 0.404 4.724 4.320 0.000 0.000 0.313 94 A C -0.976 176.609 177.584 0.001 0.000 1.124 94 A CA -0.827 51.211 52.037 0.001 0.000 0.774 94 A CB 1.149 20.150 19.000 0.001 0.000 1.198 94 A HN 0.253 nan 8.150 nan 0.000 0.465 95 K N 0.863 121.263 120.400 0.001 0.000 2.386 95 K HA 0.445 4.765 4.320 0.000 0.000 0.249 95 K C 0.587 177.186 176.600 -0.001 0.000 1.055 95 K CA -0.515 55.772 56.287 0.000 0.000 0.930 95 K CB 0.439 32.939 32.500 -0.001 0.000 1.230 95 K HN 0.371 nan 8.250 nan 0.000 0.507 96 V N -1.025 118.887 119.914 -0.002 0.000 2.784 96 V HA 0.216 4.336 4.120 0.000 0.000 0.231 96 V C 0.833 176.922 176.094 -0.009 0.000 1.128 96 V CA 1.146 63.443 62.300 -0.004 0.000 1.178 96 V CB 0.461 32.282 31.823 -0.003 0.000 0.943 96 V HN 0.966 nan 8.190 nan 0.000 0.500 97 G N -0.598 108.195 108.800 -0.012 0.000 2.871 97 G HA2 0.609 4.569 3.960 0.000 0.000 0.282 97 G HA3 0.609 4.569 3.960 0.000 0.000 0.282 97 G C -1.534 173.354 174.900 -0.020 0.000 1.212 97 G CA -0.288 44.801 45.100 -0.018 0.000 0.812 97 G HN 0.232 nan 8.290 nan 0.000 0.547 98 K N -0.693 119.689 120.400 -0.029 0.000 2.557 98 K HA 0.542 4.862 4.320 0.000 0.000 0.261 98 K C -1.621 174.949 176.600 -0.051 0.000 0.932 98 K CA -0.716 55.550 56.287 -0.034 0.000 0.829 98 K CB 1.907 34.386 32.500 -0.035 0.000 1.358 98 K HN 0.663 nan 8.250 nan 0.000 0.430 99 L N -0.252 120.937 121.223 -0.056 0.000 2.194 99 L HA 0.689 5.029 4.340 0.000 0.000 0.248 99 L C -0.827 175.970 176.870 -0.121 0.000 1.071 99 L CA -0.816 53.976 54.840 -0.080 0.000 0.901 99 L CB 0.701 42.725 42.059 -0.058 0.000 1.497 99 L HN 0.598 nan 8.230 nan 0.000 0.442 100 N N -0.714 117.882 118.700 -0.172 0.000 2.384 100 N HA 0.198 4.938 4.740 0.000 0.000 0.301 100 N C 0.252 175.643 175.510 -0.198 0.000 1.133 100 N CA -0.362 52.489 53.050 -0.331 0.000 0.853 100 N CB 1.775 39.978 38.487 -0.472 0.000 1.241 100 N HN 0.910 nan 8.380 nan 0.000 0.502 101 W N 2.382 123.678 121.300 -0.007 0.000 2.424 101 W HA 0.027 4.687 4.660 0.000 0.000 0.264 101 W C 0.791 177.306 176.519 -0.006 0.000 1.229 101 W CA 0.366 57.708 57.345 -0.006 0.000 1.208 101 W CB -0.588 28.870 29.460 -0.004 0.000 1.127 101 W HN 0.423 nan 8.180 nan 0.000 0.588 102 D N 0.789 121.243 120.400 0.091 0.000 2.219 102 D HA -0.172 4.468 4.640 0.000 0.000 0.205 102 D C 1.563 177.902 176.300 0.066 0.000 0.970 102 D CA 1.516 55.595 54.000 0.131 0.000 0.851 102 D CB -0.335 40.464 40.800 -0.002 0.000 0.943 102 D HN 0.321 nan 8.370 nan 0.000 0.488 103 Q N -0.075 119.736 119.800 0.018 0.000 2.472 103 Q HA 0.008 4.348 4.340 0.000 0.000 0.208 103 Q C 1.985 178.005 176.000 0.032 0.000 0.958 103 Q CA 0.138 55.945 55.803 0.007 0.000 0.932 103 Q CB 0.257 28.980 28.738 -0.025 0.000 1.007 103 Q HN 0.159 nan 8.270 nan 0.000 0.508 104 V N -0.685 119.272 119.914 0.072 0.000 2.825 104 V HA -0.052 4.068 4.120 0.000 0.000 0.246 104 V C 1.761 177.894 176.094 0.066 0.000 1.068 104 V CA 0.634 62.977 62.300 0.072 0.000 1.088 104 V CB -0.245 31.637 31.823 0.099 0.000 0.733 104 V HN 0.303 nan 8.190 nan 0.000 0.468 105 L N 1.136 122.409 121.223 0.083 0.000 2.127 105 L HA -0.198 4.142 4.340 0.000 0.000 0.211 105 L C 2.613 179.510 176.870 0.044 0.000 1.089 105 L CA 2.110 56.989 54.840 0.065 0.000 0.757 105 L CB -0.659 41.449 42.059 0.082 0.000 0.899 105 L HN 0.574 nan 8.230 nan 0.000 0.434 106 E N 0.258 120.482 120.200 0.039 0.000 2.427 106 E HA -0.118 4.232 4.350 0.000 0.000 0.196 106 E C 1.987 178.602 176.600 0.025 0.000 1.028 106 E CA 0.751 57.167 56.400 0.027 0.000 0.864 106 E CB -0.044 29.666 29.700 0.018 0.000 0.813 106 E HN 0.567 nan 8.360 nan 0.000 0.514 107 I N 1.130 121.717 120.570 0.029 0.000 2.628 107 I HA 0.027 4.197 4.170 0.000 0.000 0.255 107 I C 2.362 178.496 176.117 0.029 0.000 1.119 107 I CA 0.648 61.965 61.300 0.028 0.000 1.448 107 I CB -0.008 38.009 38.000 0.029 0.000 1.133 107 I HN 0.141 nan 8.210 nan 0.000 0.438 108 A N 0.370 123.208 122.820 0.030 0.000 2.235 108 A HA -0.104 4.216 4.320 0.000 0.000 0.208 108 A C 2.069 179.667 177.584 0.023 0.000 1.172 108 A CA 1.157 53.209 52.037 0.026 0.000 0.786 108 A CB -0.184 18.831 19.000 0.025 0.000 0.804 108 A HN 0.205 nan 8.150 nan 0.000 0.479 109 K N -1.440 118.974 120.400 0.024 0.000 2.350 109 K HA 0.116 4.436 4.320 0.000 0.000 0.196 109 K C 1.592 178.205 176.600 0.021 0.000 1.084 109 K CA 1.671 57.971 56.287 0.021 0.000 0.967 109 K CB -0.089 32.423 32.500 0.021 0.000 0.950 109 K HN 0.221 nan 8.250 nan 0.000 0.512 110 T N 0.399 114.967 114.554 0.023 0.000 2.983 110 T HA 0.113 4.463 4.350 0.000 0.000 0.250 110 T C 0.742 175.458 174.700 0.027 0.000 1.037 110 T CA 0.669 62.783 62.100 0.023 0.000 1.142 110 T CB 0.088 68.970 68.868 0.023 0.000 0.876 110 T HN 0.094 nan 8.240 nan 0.000 0.455 111 K N 2.238 122.655 120.400 0.029 0.000 2.596 111 K HA 0.248 4.568 4.320 0.000 0.000 0.211 111 K C 1.792 178.408 176.600 0.028 0.000 1.046 111 K CA -0.130 56.176 56.287 0.031 0.000 1.202 111 K CB -0.139 32.382 32.500 0.034 0.000 0.925 111 K HN 0.522 nan 8.250 nan 0.000 0.486 112 M N -1.158 118.457 119.600 0.025 0.000 2.254 112 M HA 0.041 4.521 4.480 0.000 0.000 0.265 112 M C -1.191 175.123 176.300 0.023 0.000 1.066 112 M CA 0.915 56.228 55.300 0.022 0.000 1.123 112 M CB -1.417 31.195 32.600 0.020 0.000 1.388 112 M HN -0.168 nan 8.290 nan 0.000 0.425 113 P HA -0.128 nan 4.420 nan 0.000 0.218 113 P C 0.646 177.963 177.300 0.027 0.000 1.148 113 P CA 1.410 64.526 63.100 0.027 0.000 0.822 113 P CB -0.109 31.610 31.700 0.031 0.000 0.784 114 D N -1.038 119.379 120.400 0.028 0.000 2.201 114 D HA 0.031 4.671 4.640 0.000 0.000 0.209 114 D C 0.879 177.193 176.300 0.023 0.000 0.961 114 D CA 0.302 54.318 54.000 0.027 0.000 0.861 114 D CB -0.256 40.562 40.800 0.030 0.000 0.997 114 D HN 0.177 nan 8.370 nan 0.000 0.486 115 L N 3.409 124.645 121.223 0.023 0.000 2.597 115 L HA 0.011 4.351 4.340 0.000 0.000 0.271 115 L C 1.046 177.926 176.870 0.017 0.000 1.157 115 L CA -0.007 54.845 54.840 0.020 0.000 0.928 115 L CB 0.022 42.093 42.059 0.019 0.000 1.216 115 L HN 0.063 nan 8.230 nan 0.000 0.481 116 N N 2.469 121.178 118.700 0.016 0.000 2.338 116 N HA 0.149 4.889 4.740 0.000 0.000 0.251 116 N C 0.229 175.746 175.510 0.011 0.000 1.199 116 N CA -0.234 52.824 53.050 0.013 0.000 0.879 116 N CB 0.546 39.041 38.487 0.014 0.000 1.159 116 N HN 0.543 nan 8.380 nan 0.000 0.514 117 A N 0.594 123.421 122.820 0.011 0.000 2.398 117 A HA 0.644 4.964 4.320 0.000 0.000 0.264 117 A C 1.368 178.956 177.584 0.007 0.000 1.564 117 A CA 0.309 52.352 52.037 0.009 0.000 0.828 117 A CB -0.943 18.062 19.000 0.009 0.000 1.444 117 A HN 0.241 nan 8.150 nan 0.000 0.565 118 G N -1.380 107.423 108.800 0.004 0.000 2.630 118 G HA2 0.367 4.327 3.960 0.000 0.000 0.195 118 G HA3 0.367 4.327 3.960 0.000 0.000 0.195 118 G C 0.076 174.977 174.900 0.002 0.000 1.493 118 G CA 1.087 46.188 45.100 0.002 0.000 0.890 118 G HN 1.061 nan 8.290 nan 0.000 0.475 119 S N -1.582 114.118 115.700 -0.001 0.000 2.653 119 S HA 0.447 4.917 4.470 0.000 0.000 0.268 119 S C 0.292 174.889 174.600 -0.005 0.000 1.153 119 S CA -0.070 58.129 58.200 -0.001 0.000 1.036 119 S CB 1.788 64.987 63.200 -0.002 0.000 1.103 119 S HN 0.963 nan 8.310 nan 0.000 0.466 120 V N 2.204 122.117 119.914 -0.003 0.000 0.639 120 V HA -0.439 3.681 4.120 0.000 0.000 0.092 120 V C 2.139 178.227 176.094 -0.011 0.000 1.425 120 V CA 2.518 64.814 62.300 -0.007 0.000 3.259 120 V CB -1.749 30.066 31.823 -0.013 0.000 0.513 120 V HN 0.733 nan 8.190 nan 0.000 0.516 121 E N 1.023 121.212 120.200 -0.017 0.000 2.033 121 E HA -0.125 4.225 4.350 0.000 0.000 0.199 121 E C 2.126 178.719 176.600 -0.011 0.000 1.011 121 E CA 2.098 58.486 56.400 -0.021 0.000 0.815 121 E CB -0.622 29.063 29.700 -0.024 0.000 0.755 121 E HN 0.919 nan 8.360 nan 0.000 0.451 122 A N 0.330 123.146 122.820 -0.007 0.000 2.070 122 A HA 0.043 4.363 4.320 0.000 0.000 0.220 122 A C 2.070 179.656 177.584 0.003 0.000 1.159 122 A CA 1.525 53.561 52.037 -0.002 0.000 0.656 122 A CB -0.419 18.580 19.000 -0.001 0.000 0.800 122 A HN 0.231 nan 8.150 nan 0.000 0.453 123 A N -1.514 121.308 122.820 0.003 0.000 2.379 123 A HA 0.631 4.951 4.320 0.000 0.000 0.236 123 A C 1.700 179.291 177.584 0.011 0.000 1.272 123 A CA 0.937 52.980 52.037 0.009 0.000 0.886 123 A CB -0.339 18.667 19.000 0.009 0.000 0.962 123 A HN 0.773 nan 8.150 nan 0.000 0.504 124 A N -0.167 122.657 122.820 0.008 0.000 1.999 124 A HA 0.098 4.418 4.320 0.000 0.000 0.200 124 A C 1.632 179.226 177.584 0.016 0.000 1.363 124 A CA 0.532 52.577 52.037 0.012 0.000 0.844 124 A CB -0.122 18.878 19.000 -0.000 0.000 0.954 124 A HN 0.396 nan 8.150 nan 0.000 0.481 125 N N 0.541 119.247 118.700 0.009 0.000 2.309 125 N HA -0.099 4.641 4.740 0.000 0.000 0.182 125 N C 1.389 176.908 175.510 0.015 0.000 1.018 125 N CA 1.773 54.830 53.050 0.011 0.000 0.876 125 N CB -0.370 38.120 38.487 0.005 0.000 0.972 125 N HN 0.447 nan 8.380 nan 0.000 0.434 126 T N 0.894 115.457 114.554 0.015 0.000 2.821 126 T HA -0.017 4.333 4.350 0.000 0.000 0.267 126 T C 2.239 176.952 174.700 0.021 0.000 1.046 126 T CA 0.567 62.677 62.100 0.017 0.000 1.139 126 T CB -0.103 68.775 68.868 0.016 0.000 0.871 126 T HN -0.017 nan 8.240 nan 0.000 0.454 127 V N 1.829 121.758 119.914 0.025 0.000 2.358 127 V HA -0.125 3.995 4.120 0.000 0.000 0.246 127 V C 2.899 179.011 176.094 0.030 0.000 1.047 127 V CA 1.606 63.923 62.300 0.029 0.000 1.035 127 V CB -1.177 30.667 31.823 0.035 0.000 0.658 127 V HN 0.511 nan 8.190 nan 0.000 0.452 128 A N 0.584 123.423 122.820 0.032 0.000 2.015 128 A HA -0.032 4.288 4.320 0.000 0.000 0.219 128 A C 2.361 179.960 177.584 0.026 0.000 1.163 128 A CA 1.665 53.721 52.037 0.033 0.000 0.646 128 A CB -0.978 18.044 19.000 0.036 0.000 0.806 128 A HN 0.532 nan 8.150 nan 0.000 0.448 129 G N -1.147 107.666 108.800 0.022 0.000 2.408 129 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 129 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 129 G C 1.522 176.433 174.900 0.019 0.000 1.150 129 G CA 1.572 46.684 45.100 0.019 0.000 0.776 129 G HN 0.434 nan 8.290 nan 0.000 0.542 130 T N 1.377 115.944 114.554 0.021 0.000 2.896 130 T HA 0.170 4.520 4.350 0.000 0.000 0.263 130 T C 2.787 177.499 174.700 0.021 0.000 1.050 130 T CA 1.104 63.217 62.100 0.021 0.000 1.140 130 T CB -0.196 68.686 68.868 0.024 0.000 0.877 130 T HN 0.325 nan 8.240 nan 0.000 0.457 131 A N 1.617 124.450 122.820 0.022 0.000 2.015 131 A HA -0.025 4.295 4.320 0.000 0.000 0.219 131 A C 2.259 179.854 177.584 0.017 0.000 1.163 131 A CA 1.320 53.368 52.037 0.019 0.000 0.646 131 A CB -0.497 18.515 19.000 0.021 0.000 0.806 131 A HN 0.385 nan 8.150 nan 0.000 0.448 132 R N 0.463 120.974 120.500 0.018 0.000 2.115 132 R HA -0.098 4.242 4.340 0.000 0.000 0.226 132 R C 2.072 178.381 176.300 0.014 0.000 1.100 132 R CA 1.705 57.815 56.100 0.016 0.000 0.980 132 R CB -0.211 30.099 30.300 0.017 0.000 0.875 132 R HN 0.606 nan 8.270 nan 0.000 0.445 133 S N -0.532 115.177 115.700 0.015 0.000 2.561 133 S HA -0.073 4.397 4.470 0.000 0.000 0.225 133 S C 1.722 176.331 174.600 0.014 0.000 0.977 133 S CA 0.382 58.590 58.200 0.014 0.000 0.926 133 S CB 0.055 63.263 63.200 0.014 0.000 0.769 133 S HN 0.377 nan 8.310 nan 0.000 0.533 134 M N 0.905 120.514 119.600 0.014 0.000 2.351 134 M HA 0.341 4.821 4.480 0.000 0.000 0.250 134 M C 1.651 177.958 176.300 0.010 0.000 1.145 134 M CA 1.899 57.207 55.300 0.014 0.000 1.192 134 M CB 0.205 32.814 32.600 0.014 0.000 1.267 134 M HN 0.480 nan 8.290 nan 0.000 0.467 135 G N -0.409 108.396 108.800 0.009 0.000 3.897 135 G HA2 0.063 4.023 3.960 0.000 0.000 0.207 135 G HA3 0.063 4.023 3.960 0.000 0.000 0.207 135 G C 0.004 174.906 174.900 0.004 0.000 0.872 135 G CA 0.080 45.183 45.100 0.006 0.000 0.872 135 G HN 0.566 nan 8.290 nan 0.000 0.442 136 V N 1.531 121.447 119.914 0.003 0.000 3.237 136 V HA 0.714 4.834 4.120 0.000 0.000 0.305 136 V C 0.603 176.700 176.094 0.006 0.000 1.096 136 V CA 0.651 62.951 62.300 0.000 0.000 1.130 136 V CB 0.811 32.632 31.823 -0.004 0.000 1.048 136 V HN 0.874 nan 8.190 nan 0.000 0.484 137 T N -0.394 114.162 114.554 0.005 0.000 2.927 137 T HA 0.757 5.107 4.350 0.000 0.000 0.286 137 T C -0.456 174.256 174.700 0.022 0.000 1.040 137 T CA -0.788 61.320 62.100 0.013 0.000 1.010 137 T CB 1.622 70.496 68.868 0.011 0.000 1.177 137 T HN 0.802 nan 8.240 nan 0.000 0.546 138 V N 1.143 121.080 119.914 0.037 0.000 2.435 138 V HA 0.497 4.617 4.120 0.000 0.000 0.290 138 V C 0.204 176.346 176.094 0.080 0.000 1.030 138 V CA -0.820 61.520 62.300 0.066 0.000 0.881 138 V CB 1.249 33.119 31.823 0.079 0.000 0.983 138 V HN 1.018 nan 8.190 nan 0.000 0.445 139 E N 2.884 123.145 120.200 0.103 0.000 2.231 139 E HA 0.567 4.917 4.350 0.000 0.000 0.277 139 E C 0.633 177.421 176.600 0.312 0.000 0.999 139 E CA 0.571 57.034 56.400 0.105 0.000 0.827 139 E CB 1.497 31.162 29.700 -0.058 0.000 1.101 139 E HN 1.039 nan 8.360 nan 0.000 0.393 140 G N 2.008 110.980 108.800 0.286 0.000 2.569 140 G HA2 0.084 4.044 3.960 0.000 0.000 0.259 140 G HA3 0.084 4.044 3.960 0.000 0.000 0.259 140 G C 0.397 175.413 174.900 0.194 0.000 1.263 140 G CA -0.396 44.926 45.100 0.370 0.000 0.928 140 G HN 1.495 nan 8.290 nan 0.000 0.572 141 G N -2.100 106.751 108.800 0.085 0.000 2.334 141 G HA2 0.520 4.480 3.960 0.000 0.000 0.315 141 G HA3 0.520 4.480 3.960 0.000 0.000 0.315 141 G C -2.690 172.192 174.900 -0.030 0.000 1.284 141 G CA 0.306 45.410 45.100 0.007 0.000 0.985 141 G HN 1.316 nan 8.290 nan 0.000 0.504 142 P HA 0.247 nan 4.420 nan 0.000 0.269 142 P C 0.614 177.904 177.300 -0.017 0.000 1.211 142 P CA 0.468 63.549 63.100 -0.032 0.000 0.781 142 P CB 0.176 31.862 31.700 -0.022 0.000 0.877 143 N N -0.658 118.030 118.700 -0.020 0.000 4.307 143 N HA -0.244 4.496 4.740 0.000 0.000 0.264 143 N C 0.109 175.618 175.510 -0.002 0.000 0.892 143 N CA 1.425 54.469 53.050 -0.009 0.000 0.997 143 N CB -1.347 37.138 38.487 -0.003 0.000 0.808 143 N HN 0.921 nan 8.380 nan 0.000 0.600 144 A N 0.000 122.824 122.820 0.006 0.000 2.254 144 A HA 0.000 4.320 4.320 0.000 0.000 0.244 144 A CA 0.000 52.047 52.037 0.016 0.000 0.836 144 A CB 0.000 19.017 19.000 0.028 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486