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 2eyp_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNVHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.671 176.600 0.118 0.000 0.988 6 K CA 0.000 56.328 56.287 0.068 0.000 0.838 6 K CB 0.000 32.532 32.500 0.053 0.000 1.064 7 L N 3.106 124.402 121.223 0.122 0.000 2.397 7 L HA 0.465 4.777 4.340 -0.047 0.000 0.271 7 L C 0.316 177.315 176.870 0.216 0.000 1.148 7 L CA -0.462 54.483 54.840 0.176 0.000 0.825 7 L CB 0.280 42.427 42.059 0.146 0.000 1.117 7 L HN 0.663 nan 8.230 nan 0.000 0.456 8 H N 0.925 120.056 119.070 0.101 0.000 2.928 8 H HA 0.521 5.049 4.556 -0.046 0.000 0.371 8 H C -1.522 173.850 175.328 0.073 0.000 1.186 8 H CA -1.244 54.842 56.048 0.063 0.000 1.134 8 H CB 1.503 31.299 29.762 0.056 0.000 1.824 8 H HN 0.475 nan 8.280 nan 0.000 0.554 9 K N 1.376 121.666 120.400 -0.184 0.000 2.118 9 K HA 0.348 4.639 4.320 -0.047 0.000 0.267 9 K C -0.478 175.976 176.600 -0.243 0.000 0.991 9 K CA -0.539 55.607 56.287 -0.236 0.000 0.916 9 K CB 1.329 33.701 32.500 -0.213 0.000 1.041 9 K HN 0.561 nan 8.250 nan 0.000 0.455 10 E N 2.485 122.598 120.200 -0.145 0.000 2.238 10 E HA 0.281 4.603 4.350 -0.047 0.000 0.267 10 E C -2.485 174.157 176.600 0.070 0.000 0.887 10 E CA -2.319 54.103 56.400 0.038 0.000 0.769 10 E CB 1.714 31.547 29.700 0.222 0.000 1.187 10 E HN 0.345 nan 8.360 nan 0.000 0.416 11 P HA 0.230 nan 4.420 nan 0.000 0.274 11 P C -1.212 176.156 177.300 0.113 0.000 1.237 11 P CA -0.185 62.954 63.100 0.064 0.000 0.793 11 P CB 1.090 32.820 31.700 0.050 0.000 0.977 12 A N 1.188 124.049 122.820 0.068 0.000 2.593 12 A HA 0.740 5.032 4.320 -0.047 0.000 0.290 12 A C -0.965 176.646 177.584 0.046 0.000 1.126 12 A CA -0.448 51.644 52.037 0.091 0.000 0.695 12 A CB 1.085 20.105 19.000 0.033 0.000 1.290 12 A HN 0.421 nan 8.150 nan 0.000 0.414 13 T N 1.226 115.816 114.554 0.060 0.000 2.841 13 T HA 0.496 4.817 4.350 -0.047 0.000 0.283 13 T C -0.369 174.354 174.700 0.039 0.000 1.000 13 T CA -0.366 61.758 62.100 0.039 0.000 0.977 13 T CB 1.177 70.070 68.868 0.041 0.000 0.979 13 T HN 0.802 nan 8.240 nan 0.000 0.446 14 L N 3.740 124.975 121.223 0.020 0.000 2.490 14 L HA 0.311 4.623 4.340 -0.047 0.000 0.274 14 L C 0.423 177.313 176.870 0.034 0.000 1.201 14 L CA 0.647 55.499 54.840 0.021 0.000 0.869 14 L CB -0.082 41.981 42.059 0.006 0.000 1.123 14 L HN 0.766 nan 8.230 nan 0.000 0.484 15 I N 2.374 122.971 120.570 0.046 0.000 3.132 15 I HA 0.213 4.354 4.170 -0.047 0.000 0.255 15 I C 0.235 176.372 176.117 0.034 0.000 1.118 15 I CA -0.007 61.319 61.300 0.044 0.000 1.463 15 I CB 0.194 38.229 38.000 0.058 0.000 1.356 15 I HN 0.613 nan 8.210 nan 0.000 0.463 16 K N 0.877 121.299 120.400 0.037 0.000 2.561 16 K HA 0.587 4.878 4.320 -0.047 0.000 0.254 16 K C -1.440 175.178 176.600 0.029 0.000 0.942 16 K CA -0.586 55.718 56.287 0.028 0.000 0.818 16 K CB 1.844 34.360 32.500 0.027 0.000 1.306 16 K HN 0.057 nan 8.250 nan 0.000 0.435 17 A N 4.584 127.416 122.820 0.020 0.000 2.409 17 A HA 0.390 4.681 4.320 -0.047 0.000 0.262 17 A C 0.479 178.076 177.584 0.022 0.000 1.113 17 A CA -0.320 51.729 52.037 0.021 0.000 0.790 17 A CB -0.051 18.957 19.000 0.014 0.000 1.046 17 A HN 0.844 nan 8.150 nan 0.000 0.496 18 I N 0.047 120.631 120.570 0.024 0.000 3.616 18 I HA 0.172 4.314 4.170 -0.047 0.000 0.296 18 I C 0.250 176.376 176.117 0.015 0.000 1.226 18 I CA 0.511 61.821 61.300 0.017 0.000 1.394 18 I CB 0.441 38.450 38.000 0.015 0.000 1.171 18 I HN 0.657 nan 8.210 nan 0.000 0.442 19 D N -1.649 118.764 120.400 0.021 0.000 2.779 19 D HA 0.247 4.858 4.640 -0.047 0.000 0.331 19 D C 0.608 176.929 176.300 0.036 0.000 1.331 19 D CA 0.180 54.194 54.000 0.023 0.000 0.866 19 D CB 0.813 41.621 40.800 0.012 0.000 1.409 19 D HN -0.058 nan 8.370 nan 0.000 0.486 20 G N -0.197 108.628 108.800 0.041 0.000 2.442 20 G HA2 -0.192 3.740 3.960 -0.047 0.000 0.219 20 G HA3 -0.192 3.740 3.960 -0.047 0.000 0.219 20 G C 0.749 175.677 174.900 0.047 0.000 1.141 20 G CA 1.664 46.797 45.100 0.055 0.000 0.763 20 G HN 0.566 nan 8.290 nan 0.000 0.554 21 D N -1.323 119.096 120.400 0.032 0.000 2.431 21 D HA 0.143 4.755 4.640 -0.047 0.000 0.213 21 D C 0.209 176.526 176.300 0.028 0.000 1.130 21 D CA -0.000 54.016 54.000 0.028 0.000 0.834 21 D CB 0.122 40.934 40.800 0.021 0.000 0.985 21 D HN 0.055 nan 8.370 nan 0.000 0.504 22 T N -0.122 114.450 114.554 0.030 0.000 2.971 22 T HA 0.543 4.864 4.350 -0.047 0.000 0.304 22 T C -0.974 173.755 174.700 0.048 0.000 1.038 22 T CA -0.589 61.534 62.100 0.038 0.000 1.007 22 T CB 2.418 71.294 68.868 0.013 0.000 1.055 22 T HN -0.132 nan 8.240 nan 0.000 0.451 23 V N 2.638 122.599 119.914 0.078 0.000 2.789 23 V HA 0.573 4.665 4.120 -0.047 0.000 0.311 23 V C -0.368 175.803 176.094 0.129 0.000 1.073 23 V CA -1.090 61.256 62.300 0.076 0.000 0.921 23 V CB 2.416 34.267 31.823 0.045 0.000 1.009 23 V HN 0.735 nan 8.190 nan 0.000 0.426 24 K N 3.506 123.969 120.400 0.105 0.000 2.183 24 K HA 0.770 5.062 4.320 -0.047 0.000 0.274 24 K C -1.318 175.369 176.600 0.146 0.000 1.009 24 K CA -0.222 56.146 56.287 0.135 0.000 0.888 24 K CB 0.796 33.347 32.500 0.084 0.000 1.078 24 K HN 0.596 nan 8.250 nan 0.000 0.459 25 L N 3.445 124.804 121.223 0.227 0.000 2.354 25 L HA 0.532 4.843 4.340 -0.047 0.000 0.264 25 L C -0.632 176.377 176.870 0.231 0.000 1.008 25 L CA -1.410 53.545 54.840 0.191 0.000 0.819 25 L CB 1.857 43.993 42.059 0.128 0.000 1.339 25 L HN 0.577 nan 8.230 nan 0.000 0.420 26 M N 2.533 122.238 119.600 0.176 0.000 2.077 26 M HA 0.287 4.738 4.480 -0.047 0.000 0.348 26 M C -1.459 174.992 176.300 0.251 0.000 1.252 26 M CA -0.022 55.385 55.300 0.178 0.000 1.096 26 M CB 0.114 32.777 32.600 0.105 0.000 1.568 26 M HN 0.354 nan 8.290 nan 0.000 0.456 27 Y N 4.597 124.994 120.300 0.161 0.000 2.338 27 Y HA 0.401 4.923 4.550 -0.046 0.000 0.333 27 Y C -0.206 175.784 175.900 0.149 0.000 0.968 27 Y CA -1.025 57.184 58.100 0.183 0.000 1.123 27 Y CB 0.946 39.617 38.460 0.352 0.000 1.165 27 Y HN 0.791 nan 8.280 nan 0.000 0.452 28 K N 4.836 125.005 120.400 -0.386 0.000 3.278 28 K HA -0.206 4.086 4.320 -0.047 0.000 0.270 28 K C 0.892 177.425 176.600 -0.111 0.000 0.955 28 K CA 1.112 57.212 56.287 -0.312 0.000 0.723 28 K CB -1.492 30.731 32.500 -0.462 0.000 1.382 28 K HN 1.338 nan 8.250 nan 0.000 0.461 29 G N -0.641 108.137 108.800 -0.036 0.000 2.166 29 G HA2 -0.331 3.601 3.960 -0.047 0.000 0.260 29 G HA3 -0.331 3.601 3.960 -0.047 0.000 0.260 29 G C -0.273 174.645 174.900 0.030 0.000 0.986 29 G CA 0.551 45.654 45.100 0.004 0.000 0.683 29 G HN 0.328 nan 8.290 nan 0.000 0.527 30 Q N 0.080 119.916 119.800 0.060 0.000 2.340 30 Q HA 0.425 4.737 4.340 -0.047 0.000 0.268 30 Q C -2.571 173.506 176.000 0.127 0.000 1.031 30 Q CA -2.011 53.842 55.803 0.083 0.000 0.804 30 Q CB 2.777 31.566 28.738 0.084 0.000 1.286 30 Q HN 0.244 nan 8.270 nan 0.000 0.448 31 P HA 0.164 nan 4.420 nan 0.000 0.268 31 P C -0.676 176.693 177.300 0.114 0.000 1.204 31 P CA 0.051 63.218 63.100 0.111 0.000 0.768 31 P CB 0.746 32.490 31.700 0.073 0.000 0.842 32 M N 1.756 121.442 119.600 0.145 0.000 2.465 32 M HA 0.294 4.746 4.480 -0.047 0.000 0.284 32 M C -1.152 175.171 176.300 0.037 0.000 1.212 32 M CA -0.313 55.020 55.300 0.054 0.000 0.910 32 M CB 2.368 34.983 32.600 0.025 0.000 1.725 32 M HN 0.071 nan 8.290 nan 0.000 0.477 33 T N 3.487 118.000 114.554 -0.068 0.000 2.806 33 T HA 0.551 4.872 4.350 -0.047 0.000 0.290 33 T C -1.206 173.389 174.700 -0.176 0.000 0.966 33 T CA 0.121 62.203 62.100 -0.030 0.000 1.060 33 T CB 0.176 69.031 68.868 -0.022 0.000 0.927 33 T HN 0.350 nan 8.240 nan 0.000 0.485 34 F N 2.150 122.095 119.950 -0.009 0.000 2.482 34 F HA 0.581 5.079 4.527 -0.048 0.000 0.331 34 F C 0.390 176.169 175.800 -0.035 0.000 1.115 34 F CA -1.173 56.806 58.000 -0.036 0.000 0.955 34 F CB 1.659 40.609 39.000 -0.083 0.000 1.136 34 F HN 0.290 nan 8.300 nan 0.000 0.452 35 R N 3.644 124.212 120.500 0.114 0.000 2.346 35 R HA 0.478 4.790 4.340 -0.047 0.000 0.311 35 R C -1.502 174.831 176.300 0.056 0.000 0.983 35 R CA -0.452 55.687 56.100 0.065 0.000 0.880 35 R CB 0.576 30.899 30.300 0.038 0.000 1.100 35 R HN 0.571 nan 8.270 nan 0.000 0.453 36 L N 6.211 127.452 121.223 0.029 0.000 2.369 36 L HA 0.213 4.524 4.340 -0.047 0.000 0.279 36 L C 0.312 177.164 176.870 -0.030 0.000 1.108 36 L CA -0.126 54.708 54.840 -0.009 0.000 0.852 36 L CB 0.215 42.278 42.059 0.006 0.000 1.169 36 L HN 0.690 nan 8.230 nan 0.000 0.452 37 L N 5.412 126.557 121.223 -0.130 0.000 2.525 37 L HA -0.057 4.255 4.340 -0.047 0.000 0.278 37 L C 1.209 178.072 176.870 -0.011 0.000 1.218 37 L CA 0.216 54.958 54.840 -0.163 0.000 0.878 37 L CB 0.307 42.019 42.059 -0.578 0.000 1.127 37 L HN 0.638 nan 8.230 nan 0.000 0.492 38 L N 1.947 123.200 121.223 0.049 0.000 4.950 38 L HA -0.178 4.134 4.340 -0.047 0.000 0.413 38 L C -0.244 176.673 176.870 0.079 0.000 1.020 38 L CA 0.364 55.260 54.840 0.094 0.000 1.239 38 L CB -1.723 40.447 42.059 0.185 0.000 2.004 38 L HN 0.560 nan 8.230 nan 0.000 0.658 39 V N -3.757 116.195 119.914 0.064 0.000 2.735 39 V HA 0.774 4.866 4.120 -0.047 0.000 0.310 39 V C -0.429 175.693 176.094 0.046 0.000 1.061 39 V CA -0.681 61.650 62.300 0.052 0.000 0.913 39 V CB 2.614 34.462 31.823 0.041 0.000 1.005 39 V HN 0.096 nan 8.190 nan 0.000 0.428 40 D N 3.495 123.919 120.400 0.040 0.000 2.381 40 D HA 0.496 5.108 4.640 -0.047 0.000 0.235 40 D C 0.128 176.434 176.300 0.010 0.000 1.068 40 D CA 0.045 54.066 54.000 0.035 0.000 0.832 40 D CB 2.118 42.946 40.800 0.047 0.000 1.101 40 D HN 0.963 nan 8.370 nan 0.000 0.515 41 T N -0.877 113.684 114.554 0.011 0.000 2.929 41 T HA 0.587 4.909 4.350 -0.047 0.000 0.284 41 T C -2.623 172.084 174.700 0.012 0.000 1.014 41 T CA -2.184 59.914 62.100 -0.004 0.000 1.051 41 T CB 1.601 70.474 68.868 0.008 0.000 1.028 41 T HN -0.061 nan 8.240 nan 0.000 0.485 42 P HA 0.288 nan 4.420 nan 0.000 0.268 42 P C -0.449 176.879 177.300 0.047 0.000 1.205 42 P CA -0.191 62.927 63.100 0.030 0.000 0.771 42 P CB 0.367 32.093 31.700 0.044 0.000 0.858 43 E N 0.053 120.295 120.200 0.071 0.000 2.249 43 E HA 0.306 4.627 4.350 -0.047 0.000 0.263 43 E C 0.770 177.404 176.600 0.057 0.000 0.950 43 E CA -0.581 55.858 56.400 0.066 0.000 0.827 43 E CB 0.910 30.657 29.700 0.078 0.000 1.220 43 E HN 0.420 nan 8.360 nan 0.000 0.411 44 T N -1.872 112.706 114.554 0.040 0.000 3.037 44 T HA 0.104 4.426 4.350 -0.047 0.000 0.252 44 T C 0.893 175.613 174.700 0.033 0.000 1.073 44 T CA 0.212 62.330 62.100 0.030 0.000 1.091 44 T CB 0.079 68.959 68.868 0.020 0.000 0.935 44 T HN 0.168 nan 8.240 nan 0.000 0.488 45 K N 1.692 122.110 120.400 0.030 0.000 3.109 45 K HA 0.210 4.502 4.320 -0.047 0.000 0.214 45 K C -0.287 176.321 176.600 0.013 0.000 1.196 45 K CA -0.488 55.807 56.287 0.014 0.000 1.115 45 K CB 0.115 32.605 32.500 -0.016 0.000 1.103 45 K HN 0.406 nan 8.250 nan 0.000 0.467 46 H N 1.147 120.202 119.070 -0.025 0.000 2.803 46 H HA 0.050 4.602 4.556 -0.006 0.000 0.330 46 H C -1.782 173.529 175.328 -0.028 0.000 1.057 46 H CA -1.532 54.500 56.048 -0.027 0.000 1.458 46 H CB 1.358 31.109 29.762 -0.019 0.000 1.470 46 H HN 0.066 nan 8.280 nan 0.000 0.560 47 P HA -0.170 nan 4.420 nan 0.000 0.216 47 P C 0.668 178.042 177.300 0.124 0.000 1.157 47 P CA 2.101 65.150 63.100 -0.086 0.000 0.880 47 P CB 0.465 32.040 31.700 -0.208 0.000 0.791 48 K N -1.944 118.698 120.400 0.403 0.000 2.266 48 K HA 0.099 4.390 4.320 -0.047 0.000 0.209 48 K C 2.017 178.700 176.600 0.138 0.000 1.065 48 K CA 0.027 56.459 56.287 0.242 0.000 0.946 48 K CB -0.508 32.115 32.500 0.205 0.000 1.069 48 K HN -0.232 nan 8.250 nan 0.000 0.472 49 K N 0.785 121.156 120.400 -0.049 0.000 1.977 49 K HA -0.143 4.148 4.320 -0.047 0.000 0.218 49 K C 1.532 178.093 176.600 -0.064 0.000 1.051 49 K CA 2.327 58.438 56.287 -0.294 0.000 0.953 49 K CB -0.757 31.259 32.500 -0.806 0.000 0.727 49 K HN 0.528 nan 8.250 nan 0.000 0.445 50 G N -1.506 107.325 108.800 0.052 0.000 2.539 50 G HA2 -0.224 3.707 3.960 -0.047 0.000 0.230 50 G HA3 -0.224 3.707 3.960 -0.047 0.000 0.230 50 G C -0.906 174.020 174.900 0.044 0.000 1.758 50 G CA -0.073 45.062 45.100 0.059 0.000 1.433 50 G HN 0.196 nan 8.290 nan 0.000 0.494 51 V N 3.331 123.247 119.914 0.003 0.000 2.304 51 V HA 0.490 4.582 4.120 -0.047 0.000 0.278 51 V C 0.073 176.151 176.094 -0.026 0.000 1.018 51 V CA -0.383 61.915 62.300 -0.003 0.000 0.814 51 V CB 0.776 32.593 31.823 -0.011 0.000 1.021 51 V HN 0.611 nan 8.190 nan 0.000 0.440 52 E N 3.211 123.399 120.200 -0.020 0.000 2.312 52 E HA 0.375 4.697 4.350 -0.047 0.000 0.259 52 E C -0.215 176.362 176.600 -0.040 0.000 1.122 52 E CA -0.978 55.399 56.400 -0.039 0.000 0.922 52 E CB 1.423 31.101 29.700 -0.036 0.000 1.109 52 E HN 0.484 nan 8.360 nan 0.000 0.442 53 K N 0.948 121.312 120.400 -0.060 0.000 2.447 53 K HA -0.087 4.204 4.320 -0.047 0.000 0.281 53 K C -0.937 175.637 176.600 -0.043 0.000 1.031 53 K CA 0.242 56.446 56.287 -0.138 0.000 1.019 53 K CB 0.033 32.429 32.500 -0.172 0.000 0.918 53 K HN 0.647 nan 8.250 nan 0.000 0.476 54 Y N 0.706 120.970 120.300 -0.059 0.000 4.884 54 Y HA -0.277 4.239 4.550 -0.057 0.000 0.276 54 Y C 1.418 177.290 175.900 -0.047 0.000 0.915 54 Y CA 1.129 59.191 58.100 -0.064 0.000 1.768 54 Y CB -2.003 36.395 38.460 -0.103 0.000 1.172 54 Y HN 0.891 nan 8.280 nan 0.000 0.470 55 G N 0.391 109.234 108.800 0.071 0.000 2.514 55 G HA2 -0.244 3.688 3.960 -0.047 0.000 0.217 55 G HA3 -0.244 3.688 3.960 -0.047 0.000 0.217 55 G C -0.485 174.442 174.900 0.045 0.000 1.198 55 G CA 1.819 46.947 45.100 0.047 0.000 0.780 55 G HN 0.396 nan 8.290 nan 0.000 0.565 56 P HA -0.039 nan 4.420 nan 0.000 0.215 56 P C 1.509 178.841 177.300 0.054 0.000 1.153 56 P CA 1.463 64.579 63.100 0.026 0.000 0.853 56 P CB 0.016 31.716 31.700 -0.000 0.000 0.788 57 E N -0.562 119.682 120.200 0.073 0.000 2.106 57 E HA -0.098 4.223 4.350 -0.047 0.000 0.192 57 E C 2.119 178.798 176.600 0.131 0.000 0.984 57 E CA 1.430 57.899 56.400 0.114 0.000 0.806 57 E CB -1.089 28.710 29.700 0.165 0.000 0.750 57 E HN 0.143 nan 8.360 nan 0.000 0.458 58 A N 0.165 123.046 122.820 0.102 0.000 1.897 58 A HA -0.148 4.144 4.320 -0.047 0.000 0.215 58 A C 2.290 179.952 177.584 0.130 0.000 1.181 58 A CA 1.679 53.768 52.037 0.086 0.000 0.620 58 A CB -0.720 18.300 19.000 0.034 0.000 0.821 58 A HN 0.253 nan 8.150 nan 0.000 0.443 59 S N -0.250 115.506 115.700 0.094 0.000 2.368 59 S HA -0.026 4.415 4.470 -0.047 0.000 0.224 59 S C 2.168 176.821 174.600 0.087 0.000 1.029 59 S CA 1.537 59.784 58.200 0.079 0.000 0.988 59 S CB -0.450 62.780 63.200 0.051 0.000 0.838 59 S HN 0.789 nan 8.310 nan 0.000 0.462 60 A N 0.277 123.153 122.820 0.093 0.000 1.969 60 A HA 0.038 4.330 4.320 -0.047 0.000 0.218 60 A C 1.946 179.589 177.584 0.098 0.000 1.169 60 A CA 1.387 53.471 52.037 0.079 0.000 0.635 60 A CB -0.960 18.083 19.000 0.072 0.000 0.810 60 A HN 0.668 nan 8.150 nan 0.000 0.445 61 F N 1.170 121.126 119.950 0.011 0.000 2.075 61 F HA -0.145 4.355 4.527 -0.045 0.000 0.297 61 F C 2.545 178.345 175.800 0.001 0.000 1.113 61 F CA 2.337 60.341 58.000 0.007 0.000 1.218 61 F CB -0.609 38.395 39.000 0.008 0.000 0.984 61 F HN 0.199 nan 8.300 nan 0.000 0.472 62 T N 0.758 115.443 114.554 0.218 0.000 2.720 62 T HA -0.270 4.052 4.350 -0.047 0.000 0.268 62 T C 1.997 176.689 174.700 -0.012 0.000 1.037 62 T CA 1.837 63.993 62.100 0.093 0.000 1.144 62 T CB -0.389 68.544 68.868 0.108 0.000 0.864 62 T HN 0.280 nan 8.240 nan 0.000 0.444 63 K N 1.096 121.496 120.400 0.001 0.000 2.009 63 K HA -0.144 4.147 4.320 -0.047 0.000 0.210 63 K C 2.321 178.886 176.600 -0.058 0.000 1.049 63 K CA 1.407 57.683 56.287 -0.019 0.000 0.929 63 K CB -0.104 32.396 32.500 -0.000 0.000 0.714 63 K HN 0.169 nan 8.250 nan 0.000 0.440 64 K N 0.412 120.757 120.400 -0.093 0.000 2.032 64 K HA -0.189 4.103 4.320 -0.047 0.000 0.209 64 K C 2.285 178.792 176.600 -0.156 0.000 1.048 64 K CA 2.010 58.224 56.287 -0.123 0.000 0.927 64 K CB -0.187 32.217 32.500 -0.160 0.000 0.712 64 K HN 0.275 nan 8.250 nan 0.000 0.441 65 M N 0.907 120.361 119.600 -0.242 0.000 2.080 65 M HA -0.192 4.260 4.480 -0.047 0.000 0.260 65 M C 2.016 178.244 176.300 -0.120 0.000 1.068 65 M CA 1.811 56.973 55.300 -0.230 0.000 1.109 65 M CB 0.002 32.412 32.600 -0.316 0.000 1.342 65 M HN 0.087 nan 8.290 nan 0.000 0.405 66 V N -2.922 116.940 119.914 -0.087 0.000 2.788 66 V HA -0.051 4.041 4.120 -0.047 0.000 0.251 66 V C 1.586 177.655 176.094 -0.043 0.000 1.068 66 V CA 1.528 63.796 62.300 -0.054 0.000 1.090 66 V CB -1.050 30.750 31.823 -0.039 0.000 0.710 66 V HN 0.506 nan 8.190 nan 0.000 0.467 67 E N 1.117 121.290 120.200 -0.045 0.000 2.208 67 E HA -0.064 4.258 4.350 -0.047 0.000 0.193 67 E C 1.257 177.838 176.600 -0.033 0.000 0.988 67 E CA 1.029 57.410 56.400 -0.032 0.000 0.828 67 E CB -0.133 29.550 29.700 -0.028 0.000 0.763 67 E HN 0.617 nan 8.360 nan 0.000 0.478 68 N N 0.400 119.072 118.700 -0.046 0.000 2.270 68 N HA 0.099 4.810 4.740 -0.047 0.000 0.198 68 N C -0.280 175.208 175.510 -0.037 0.000 1.117 68 N CA 0.040 53.065 53.050 -0.042 0.000 0.845 68 N CB 0.718 39.171 38.487 -0.056 0.000 0.980 68 N HN -0.004 nan 8.380 nan 0.000 0.486 69 A N 0.745 123.545 122.820 -0.034 0.000 2.322 69 A HA 0.266 4.558 4.320 -0.047 0.000 0.269 69 A C 1.166 178.741 177.584 -0.014 0.000 1.094 69 A CA -0.349 51.673 52.037 -0.024 0.000 0.807 69 A CB 1.038 20.024 19.000 -0.022 0.000 1.047 69 A HN 0.060 nan 8.150 nan 0.000 0.487 70 K N 0.568 120.963 120.400 -0.009 0.000 2.098 70 K HA 0.032 4.324 4.320 -0.047 0.000 0.203 70 K C -0.128 176.471 176.600 -0.001 0.000 1.051 70 K CA 1.012 57.296 56.287 -0.005 0.000 0.957 70 K CB 0.007 32.505 32.500 -0.003 0.000 0.738 70 K HN 0.581 nan 8.250 nan 0.000 0.447 71 K N 1.062 121.462 120.400 0.000 0.000 2.471 71 K HA 0.379 4.671 4.320 -0.047 0.000 0.252 71 K C -1.071 175.532 176.600 0.006 0.000 0.938 71 K CA -0.476 55.813 56.287 0.003 0.000 0.796 71 K CB 2.216 34.718 32.500 0.003 0.000 1.161 71 K HN -0.127 nan 8.250 nan 0.000 0.425 72 I N 2.720 123.292 120.570 0.002 0.000 2.441 72 I HA 0.357 4.499 4.170 -0.047 0.000 0.295 72 I C -0.174 175.939 176.117 -0.006 0.000 0.994 72 I CA -0.541 60.756 61.300 -0.005 0.000 1.144 72 I CB 1.778 39.761 38.000 -0.029 0.000 1.314 72 I HN 0.674 nan 8.210 nan 0.000 0.445 73 E N 4.063 124.269 120.200 0.009 0.000 2.343 73 E HA 0.629 4.951 4.350 -0.047 0.000 0.270 73 E C -1.152 175.429 176.600 -0.032 0.000 0.895 73 E CA -0.806 55.589 56.400 -0.008 0.000 0.767 73 E CB 3.302 32.990 29.700 -0.020 0.000 1.248 73 E HN 0.418 nan 8.360 nan 0.000 0.440 74 V N -1.161 118.665 119.914 -0.147 0.000 2.769 74 V HA 0.645 4.736 4.120 -0.047 0.000 0.312 74 V C -0.636 175.315 176.094 -0.238 0.000 1.061 74 V CA -0.686 61.419 62.300 -0.325 0.000 0.931 74 V CB 1.787 33.133 31.823 -0.795 0.000 1.010 74 V HN 0.798 nan 8.190 nan 0.000 0.433 75 E N 2.915 123.025 120.200 -0.151 0.000 2.216 75 E HA 0.525 4.847 4.350 -0.047 0.000 0.260 75 E C -1.663 174.919 176.600 -0.031 0.000 0.880 75 E CA -0.664 55.749 56.400 0.023 0.000 0.765 75 E CB 1.474 31.405 29.700 0.385 0.000 1.174 75 E HN 0.658 nan 8.360 nan 0.000 0.417 76 F N 2.088 122.109 119.950 0.118 0.000 2.380 76 F HA 0.212 4.711 4.527 -0.047 0.000 0.325 76 F C 1.249 177.149 175.800 0.167 0.000 1.136 76 F CA -0.108 57.956 58.000 0.107 0.000 1.171 76 F CB 0.678 39.725 39.000 0.079 0.000 1.230 76 F HN 0.492 nan 8.300 nan 0.000 0.554 77 D N 0.290 120.895 120.400 0.340 0.000 2.469 77 D HA 0.191 4.803 4.640 -0.047 0.000 0.278 77 D C 0.590 177.006 176.300 0.193 0.000 1.231 77 D CA -0.165 53.995 54.000 0.266 0.000 1.075 77 D CB 0.879 41.799 40.800 0.200 0.000 1.121 77 D HN 0.396 nan 8.370 nan 0.000 0.571 78 K N -0.492 119.988 120.400 0.133 0.000 2.404 78 K HA 0.216 4.507 4.320 -0.047 0.000 0.194 78 K C 0.883 177.527 176.600 0.074 0.000 1.023 78 K CA -0.209 56.136 56.287 0.096 0.000 1.094 78 K CB 0.956 33.498 32.500 0.071 0.000 0.841 78 K HN 0.288 nan 8.250 nan 0.000 0.523 79 G N 0.828 109.676 108.800 0.079 0.000 3.019 79 G HA2 0.119 4.051 3.960 -0.047 0.000 0.152 79 G HA3 0.119 4.051 3.960 -0.047 0.000 0.152 79 G C -0.743 174.180 174.900 0.038 0.000 1.320 79 G CA -0.470 44.663 45.100 0.055 0.000 1.013 79 G HN 0.038 nan 8.290 nan 0.000 0.593 80 Q N 0.087 119.905 119.800 0.029 0.000 2.315 80 Q HA 0.208 4.520 4.340 -0.047 0.000 0.289 80 Q C 1.103 177.116 176.000 0.021 0.000 1.044 80 Q CA 0.519 56.326 55.803 0.006 0.000 0.920 80 Q CB 0.775 29.513 28.738 0.000 0.000 1.214 80 Q HN 0.373 nan 8.270 nan 0.000 0.392 81 R N 0.667 121.152 120.500 -0.026 0.000 2.362 81 R HA 0.112 4.424 4.340 -0.047 0.000 0.227 81 R C 0.093 176.422 176.300 0.048 0.000 0.905 81 R CA 0.376 56.473 56.100 -0.004 0.000 1.067 81 R CB 0.404 30.481 30.300 -0.371 0.000 1.078 81 R HN 0.772 nan 8.270 nan 0.000 0.516 82 T N -0.926 113.627 114.554 -0.002 0.000 2.903 82 T HA 0.371 4.693 4.350 -0.047 0.000 0.299 82 T C -0.719 173.973 174.700 -0.014 0.000 1.093 82 T CA -1.032 61.059 62.100 -0.015 0.000 1.002 82 T CB 2.699 71.540 68.868 -0.045 0.000 1.127 82 T HN 0.003 nan 8.240 nan 0.000 0.488 83 D N 0.485 120.883 120.400 -0.004 0.000 2.529 83 D HA 0.262 4.874 4.640 -0.047 0.000 0.273 83 D C 1.266 177.534 176.300 -0.053 0.000 1.197 83 D CA -1.040 52.955 54.000 -0.008 0.000 1.070 83 D CB 0.746 41.578 40.800 0.052 0.000 1.134 83 D HN 0.763 nan 8.370 nan 0.000 0.590 84 K N -1.098 119.220 120.400 -0.136 0.000 2.442 84 K HA -0.131 4.161 4.320 -0.047 0.000 0.198 84 K C 0.507 176.883 176.600 -0.373 0.000 1.042 84 K CA 0.934 57.052 56.287 -0.281 0.000 0.958 84 K CB -0.455 31.808 32.500 -0.395 0.000 0.766 84 K HN 0.384 nan 8.250 nan 0.000 0.474 85 Y N 0.324 120.597 120.300 -0.046 0.000 2.457 85 Y HA 0.254 4.776 4.550 -0.046 0.000 0.263 85 Y C 1.507 177.378 175.900 -0.048 0.000 1.164 85 Y CA 0.206 58.280 58.100 -0.043 0.000 1.274 85 Y CB 1.004 39.439 38.460 -0.042 0.000 1.097 85 Y HN 0.365 nan 8.280 nan 0.000 0.523 86 G N 0.475 109.299 108.800 0.040 0.000 2.175 86 G HA2 -0.265 3.667 3.960 -0.047 0.000 0.244 86 G HA3 -0.265 3.667 3.960 -0.047 0.000 0.244 86 G C 0.368 175.249 174.900 -0.032 0.000 0.982 86 G CA -0.495 44.605 45.100 0.001 0.000 0.641 86 G HN 0.291 nan 8.290 nan 0.000 0.527 87 R N 0.919 121.413 120.500 -0.010 0.000 2.340 87 R HA 0.481 4.793 4.340 -0.047 0.000 0.300 87 R C 1.151 177.361 176.300 -0.150 0.000 1.069 87 R CA 0.122 56.168 56.100 -0.090 0.000 0.984 87 R CB 0.827 31.113 30.300 -0.023 0.000 1.003 87 R HN 0.304 nan 8.270 nan 0.000 0.459 88 G N 2.982 111.547 108.800 -0.393 0.000 2.414 88 G HA2 0.142 4.074 3.960 -0.047 0.000 0.236 88 G HA3 0.142 4.074 3.960 -0.047 0.000 0.236 88 G C -0.193 174.698 174.900 -0.016 0.000 1.293 88 G CA -0.460 44.427 45.100 -0.354 0.000 0.869 88 G HN 0.410 nan 8.290 nan 0.000 0.556 89 L N 1.900 123.225 121.223 0.170 0.000 2.295 89 L HA 0.657 4.969 4.340 -0.047 0.000 0.281 89 L C 0.405 177.321 176.870 0.075 0.000 1.018 89 L CA -0.412 54.498 54.840 0.116 0.000 0.841 89 L CB 1.117 43.227 42.059 0.085 0.000 1.218 89 L HN 0.709 nan 8.230 nan 0.000 0.424 90 A N 2.555 125.330 122.820 -0.075 0.000 2.602 90 A HA 0.760 5.052 4.320 -0.047 0.000 0.290 90 A C -1.873 175.488 177.584 -0.372 0.000 1.114 90 A CA -0.523 51.341 52.037 -0.288 0.000 0.683 90 A CB 1.105 19.853 19.000 -0.421 0.000 1.281 90 A HN 0.421 nan 8.150 nan 0.000 0.416 91 Y N 0.795 121.047 120.300 -0.080 0.000 2.313 91 Y HA 0.543 5.064 4.550 -0.047 0.000 0.332 91 Y C 0.326 176.082 175.900 -0.240 0.000 1.071 91 Y CA -0.618 57.410 58.100 -0.120 0.000 1.169 91 Y CB 0.985 39.446 38.460 0.002 0.000 1.192 91 Y HN 0.328 nan 8.280 nan 0.000 0.487 92 I N 4.356 124.809 120.570 -0.194 0.000 2.354 92 I HA 0.226 4.368 4.170 -0.047 0.000 0.292 92 I C -0.883 175.056 176.117 -0.297 0.000 0.989 92 I CA -1.445 59.730 61.300 -0.208 0.000 1.188 92 I CB 0.818 38.707 38.000 -0.184 0.000 1.342 92 I HN 0.546 nan 8.210 nan 0.000 0.457 93 Y N 3.863 124.119 120.300 -0.073 0.000 2.352 93 Y HA 0.630 5.153 4.550 -0.045 0.000 0.339 93 Y C 0.427 176.295 175.900 -0.054 0.000 0.992 93 Y CA -0.812 57.258 58.100 -0.050 0.000 1.100 93 Y CB 1.968 40.398 38.460 -0.051 0.000 1.192 93 Y HN 0.629 nan 8.280 nan 0.000 0.458 94 A N 2.580 125.445 122.820 0.075 0.000 2.291 94 A HA 0.497 4.789 4.320 -0.047 0.000 0.311 94 A C -0.455 177.153 177.584 0.040 0.000 1.224 94 A CA -0.774 51.281 52.037 0.030 0.000 0.821 94 A CB 0.136 19.126 19.000 -0.017 0.000 1.172 94 A HN 0.896 nan 8.150 nan 0.000 0.494 95 D N 2.117 122.536 120.400 0.031 0.000 2.692 95 D HA -0.221 4.390 4.640 -0.047 0.000 0.233 95 D C 1.230 177.555 176.300 0.041 0.000 1.172 95 D CA 2.526 56.541 54.000 0.024 0.000 0.636 95 D CB -1.195 39.610 40.800 0.008 0.000 1.028 95 D HN 1.859 nan 8.370 nan 0.000 0.419 96 G N -0.703 108.140 108.800 0.072 0.000 2.225 96 G HA2 -0.357 3.575 3.960 -0.047 0.000 0.254 96 G HA3 -0.357 3.575 3.960 -0.047 0.000 0.254 96 G C 0.281 175.288 174.900 0.179 0.000 0.988 96 G CA 0.604 45.752 45.100 0.079 0.000 0.625 96 G HN 0.485 nan 8.290 nan 0.000 0.527 97 K N 0.508 121.005 120.400 0.162 0.000 2.235 97 K HA 0.562 4.854 4.320 -0.047 0.000 0.266 97 K C 0.252 176.886 176.600 0.057 0.000 0.980 97 K CA -0.746 55.615 56.287 0.122 0.000 0.849 97 K CB 1.640 34.176 32.500 0.059 0.000 1.098 97 K HN 0.210 nan 8.250 nan 0.000 0.445 98 M N 4.286 123.851 119.600 -0.059 0.000 2.227 98 M HA -0.019 4.433 4.480 -0.047 0.000 0.349 98 M C 0.756 176.948 176.300 -0.179 0.000 1.443 98 M CA 0.013 55.066 55.300 -0.411 0.000 1.110 98 M CB 0.903 33.188 32.600 -0.524 0.000 1.773 98 M HN 0.509 nan 8.290 nan 0.000 0.463 99 V N 4.923 124.737 119.914 -0.167 0.000 2.407 99 V HA -0.288 3.804 4.120 -0.047 0.000 0.248 99 V C 1.616 177.714 176.094 0.007 0.000 1.055 99 V CA 2.136 64.421 62.300 -0.025 0.000 1.049 99 V CB -1.027 30.781 31.823 -0.025 0.000 0.662 99 V HN 0.833 nan 8.190 nan 0.000 0.455 100 N N 0.259 118.934 118.700 -0.041 0.000 2.104 100 N HA -0.187 4.524 4.740 -0.047 0.000 0.190 100 N C 1.899 177.410 175.510 0.001 0.000 1.024 100 N CA 1.418 54.475 53.050 0.012 0.000 0.853 100 N CB -0.357 38.178 38.487 0.080 0.000 1.008 100 N HN 0.474 nan 8.380 nan 0.000 0.424 101 E N 0.830 121.011 120.200 -0.031 0.000 2.072 101 E HA -0.083 4.238 4.350 -0.047 0.000 0.191 101 E C 1.834 178.417 176.600 -0.029 0.000 0.985 101 E CA 0.989 57.358 56.400 -0.053 0.000 0.801 101 E CB -0.154 29.514 29.700 -0.052 0.000 0.750 101 E HN 0.323 nan 8.360 nan 0.000 0.452 102 A N 1.851 124.690 122.820 0.032 0.000 1.892 102 A HA -0.189 4.103 4.320 -0.047 0.000 0.218 102 A C 2.323 179.888 177.584 -0.032 0.000 1.188 102 A CA 1.292 53.390 52.037 0.103 0.000 0.631 102 A CB -0.675 18.502 19.000 0.294 0.000 0.822 102 A HN 0.288 nan 8.150 nan 0.000 0.447 103 L N -0.391 120.808 121.223 -0.041 0.000 2.012 103 L HA -0.161 4.151 4.340 -0.047 0.000 0.210 103 L C 2.676 179.430 176.870 -0.193 0.000 1.073 103 L CA 1.678 56.379 54.840 -0.232 0.000 0.748 103 L CB -1.318 40.687 42.059 -0.090 0.000 0.891 103 L HN 0.283 nan 8.230 nan 0.000 0.431 104 V N -0.275 119.586 119.914 -0.090 0.000 2.358 104 V HA -0.238 3.853 4.120 -0.047 0.000 0.246 104 V C 2.697 178.762 176.094 -0.049 0.000 1.047 104 V CA 1.446 63.720 62.300 -0.044 0.000 1.035 104 V CB -0.601 31.205 31.823 -0.028 0.000 0.658 104 V HN 0.370 nan 8.190 nan 0.000 0.452 105 R N 0.488 120.940 120.500 -0.080 0.000 2.127 105 R HA -0.134 4.178 4.340 -0.047 0.000 0.238 105 R C 1.996 178.252 176.300 -0.072 0.000 1.134 105 R CA 1.454 57.512 56.100 -0.070 0.000 0.975 105 R CB -0.476 29.790 30.300 -0.056 0.000 0.865 105 R HN 0.425 nan 8.270 nan 0.000 0.447 106 Q N -0.701 119.012 119.800 -0.145 0.000 2.403 106 Q HA 0.214 4.526 4.340 -0.047 0.000 0.203 106 Q C 0.477 176.383 176.000 -0.157 0.000 0.932 106 Q CA 0.752 56.440 55.803 -0.192 0.000 0.945 106 Q CB 0.386 28.859 28.738 -0.442 0.000 1.045 106 Q HN 0.545 nan 8.270 nan 0.000 0.511 107 G N 1.361 110.121 108.800 -0.068 0.000 2.249 107 G HA2 -0.255 3.677 3.960 -0.047 0.000 0.273 107 G HA3 -0.255 3.677 3.960 -0.047 0.000 0.273 107 G C 0.438 175.164 174.900 -0.289 0.000 1.036 107 G CA 0.443 45.521 45.100 -0.037 0.000 0.824 107 G HN 0.422 nan 8.290 nan 0.000 0.504 108 L N -0.863 120.195 121.223 -0.276 0.000 2.808 108 L HA 0.645 4.957 4.340 -0.047 0.000 0.246 108 L C 1.070 177.816 176.870 -0.207 0.000 1.153 108 L CA 0.587 55.249 54.840 -0.296 0.000 0.956 108 L CB 0.292 42.151 42.059 -0.333 0.000 1.270 108 L HN 0.626 nan 8.230 nan 0.000 0.528 109 A N 0.170 122.892 122.820 -0.164 0.000 2.604 109 A HA 0.653 4.945 4.320 -0.047 0.000 0.295 109 A C -1.262 176.307 177.584 -0.025 0.000 1.067 109 A CA -0.750 51.232 52.037 -0.092 0.000 0.683 109 A CB 1.467 20.438 19.000 -0.048 0.000 1.281 109 A HN 0.039 nan 8.150 nan 0.000 0.407 110 K N 0.730 121.131 120.400 0.000 0.000 2.123 110 K HA 0.677 4.968 4.320 -0.047 0.000 0.248 110 K C -0.615 176.037 176.600 0.087 0.000 0.969 110 K CA -0.857 55.497 56.287 0.111 0.000 0.882 110 K CB 1.803 34.370 32.500 0.113 0.000 1.080 110 K HN 0.316 nan 8.250 nan 0.000 0.441 111 V N 1.887 121.861 119.914 0.100 0.000 2.637 111 V HA 0.122 4.213 4.120 -0.047 0.000 0.296 111 V C 0.591 176.718 176.094 0.055 0.000 1.046 111 V CA -0.166 62.170 62.300 0.060 0.000 1.066 111 V CB 0.801 32.646 31.823 0.036 0.000 0.968 111 V HN 0.941 nan 8.190 nan 0.000 0.483 112 A N 4.380 127.229 122.820 0.047 0.000 2.249 112 A HA 0.475 4.767 4.320 -0.047 0.000 0.281 112 A C -0.411 177.183 177.584 0.017 0.000 1.127 112 A CA -0.406 51.665 52.037 0.056 0.000 0.833 112 A CB 0.065 19.107 19.000 0.071 0.000 1.140 112 A HN 0.771 nan 8.150 nan 0.000 0.502 113 Y N 0.195 120.430 120.300 -0.108 0.000 2.620 113 Y HA 0.324 4.846 4.550 -0.047 0.000 0.330 113 Y C -0.041 175.589 175.900 -0.451 0.000 1.186 113 Y CA 0.650 58.602 58.100 -0.247 0.000 1.467 113 Y CB 0.412 38.710 38.460 -0.271 0.000 1.262 113 Y HN 0.310 nan 8.280 nan 0.000 0.550 114 V N 7.915 127.385 119.914 -0.740 0.000 2.370 114 V HA 0.118 4.209 4.120 -0.047 0.000 0.279 114 V C -1.044 174.763 176.094 -0.477 0.000 1.029 114 V CA -0.772 61.248 62.300 -0.467 0.000 0.870 114 V CB 0.303 31.963 31.823 -0.272 0.000 0.984 114 V HN 0.548 nan 8.190 nan 0.000 0.451 115 Y N 3.512 123.847 120.300 0.058 0.000 2.434 115 Y HA 0.499 5.020 4.550 -0.049 0.000 0.341 115 Y C 0.592 176.521 175.900 0.048 0.000 0.965 115 Y CA -1.118 57.033 58.100 0.084 0.000 1.205 115 Y CB 0.527 39.056 38.460 0.114 0.000 1.121 115 Y HN 0.489 nan 8.280 nan 0.000 0.507 116 K N 4.761 125.245 120.400 0.140 0.000 2.397 116 K HA 0.064 4.356 4.320 -0.047 0.000 0.265 116 K C -1.750 174.917 176.600 0.111 0.000 0.982 116 K CA -1.020 55.325 56.287 0.097 0.000 0.931 116 K CB 0.209 32.745 32.500 0.060 0.000 0.943 116 K HN 0.355 nan 8.250 nan 0.000 0.501 117 P HA 0.143 nan 4.420 nan 0.000 0.254 117 P C -0.991 176.359 177.300 0.083 0.000 1.620 117 P CA -0.136 63.006 63.100 0.070 0.000 1.050 117 P CB 0.292 32.025 31.700 0.055 0.000 1.539 118 N N 2.711 121.474 118.700 0.105 0.000 2.968 118 N HA 0.042 4.754 4.740 -0.047 0.000 0.271 118 N C 0.438 176.024 175.510 0.127 0.000 1.174 118 N CA 0.155 53.276 53.050 0.118 0.000 1.096 118 N CB -0.359 38.197 38.487 0.116 0.000 1.403 118 N HN 0.301 nan 8.380 nan 0.000 0.522 119 N N -1.139 117.630 118.700 0.115 0.000 2.193 119 N HA -0.040 4.672 4.740 -0.047 0.000 0.236 119 N C 0.756 176.314 175.510 0.080 0.000 1.347 119 N CA -0.313 52.799 53.050 0.103 0.000 0.812 119 N CB -0.463 38.051 38.487 0.045 0.000 1.297 119 N HN 0.003 nan 8.380 nan 0.000 0.499 120 V N 0.960 120.906 119.914 0.054 0.000 2.324 120 V HA -0.214 3.878 4.120 -0.047 0.000 0.250 120 V C 0.808 176.789 176.094 -0.190 0.000 1.060 120 V CA 1.871 64.107 62.300 -0.107 0.000 1.042 120 V CB -0.504 31.184 31.823 -0.225 0.000 0.650 120 V HN 0.457 nan 8.190 nan 0.000 0.450 121 H N -0.749 118.311 119.070 -0.017 0.000 2.507 121 H HA 0.225 4.753 4.556 -0.048 0.000 0.294 121 H C 1.791 177.145 175.328 0.043 0.000 1.064 121 H CA 0.416 56.417 56.048 -0.078 0.000 1.138 121 H CB 0.290 29.846 29.762 -0.342 0.000 1.515 121 H HN 0.644 nan 8.280 nan 0.000 0.547 122 E N 0.766 121.048 120.200 0.136 0.000 2.051 122 E HA -0.194 4.128 4.350 -0.047 0.000 0.192 122 E C 1.830 178.471 176.600 0.069 0.000 0.991 122 E CA 0.856 57.314 56.400 0.096 0.000 0.799 122 E CB 0.463 30.191 29.700 0.047 0.000 0.748 122 E HN 0.163 nan 8.360 nan 0.000 0.449 123 Q N -0.005 119.837 119.800 0.070 0.000 2.079 123 Q HA -0.189 4.123 4.340 -0.047 0.000 0.200 123 Q C 1.957 178.000 176.000 0.071 0.000 0.974 123 Q CA 1.887 57.720 55.803 0.050 0.000 0.840 123 Q CB -0.555 28.210 28.738 0.045 0.000 0.898 123 Q HN 0.453 nan 8.270 nan 0.000 0.430 124 H N 0.127 119.205 119.070 0.014 0.000 2.319 124 H HA -0.069 4.459 4.556 -0.046 0.000 0.299 124 H C 1.941 177.263 175.328 -0.011 0.000 1.092 124 H CA 1.955 58.002 56.048 -0.002 0.000 1.302 124 H CB -0.269 29.489 29.762 -0.006 0.000 1.373 124 H HN 0.185 nan 8.280 nan 0.000 0.497 125 L N -0.402 120.765 121.223 -0.092 0.000 2.141 125 L HA -0.077 4.234 4.340 -0.047 0.000 0.209 125 L C 2.732 179.534 176.870 -0.112 0.000 1.094 125 L CA 1.012 55.762 54.840 -0.149 0.000 0.763 125 L CB -0.281 41.770 42.059 -0.012 0.000 0.908 125 L HN 0.253 nan 8.230 nan 0.000 0.437 126 R N 0.067 120.529 120.500 -0.063 0.000 2.115 126 R HA -0.127 4.185 4.340 -0.047 0.000 0.226 126 R C 2.235 178.479 176.300 -0.093 0.000 1.100 126 R CA 0.987 57.049 56.100 -0.064 0.000 0.980 126 R CB -0.018 30.256 30.300 -0.043 0.000 0.875 126 R HN 0.320 nan 8.270 nan 0.000 0.445 127 K N -0.194 120.149 120.400 -0.096 0.000 2.057 127 K HA -0.039 4.253 4.320 -0.047 0.000 0.206 127 K C 2.143 178.664 176.600 -0.132 0.000 1.050 127 K CA 1.523 57.751 56.287 -0.098 0.000 0.935 127 K CB 0.005 32.470 32.500 -0.059 0.000 0.715 127 K HN -0.021 nan 8.250 nan 0.000 0.439 128 S N 0.931 116.518 115.700 -0.189 0.000 2.382 128 S HA -0.177 4.265 4.470 -0.047 0.000 0.228 128 S C 1.879 176.400 174.600 -0.131 0.000 1.027 128 S CA 1.152 59.249 58.200 -0.171 0.000 0.991 128 S CB -0.115 62.949 63.200 -0.226 0.000 0.823 128 S HN 0.353 nan 8.310 nan 0.000 0.469 129 E N 1.169 121.296 120.200 -0.120 0.000 2.106 129 E HA -0.126 4.196 4.350 -0.047 0.000 0.192 129 E C 2.116 178.569 176.600 -0.244 0.000 0.984 129 E CA 0.940 57.274 56.400 -0.111 0.000 0.806 129 E CB -0.207 29.459 29.700 -0.058 0.000 0.750 129 E HN 0.482 nan 8.360 nan 0.000 0.458 130 A N 0.747 123.439 122.820 -0.213 0.000 1.902 130 A HA -0.235 4.057 4.320 -0.047 0.000 0.217 130 A C 2.114 179.559 177.584 -0.232 0.000 1.181 130 A CA 1.683 53.572 52.037 -0.246 0.000 0.623 130 A CB -0.565 18.334 19.000 -0.169 0.000 0.818 130 A HN 0.271 nan 8.150 nan 0.000 0.443 131 Q N -0.116 119.584 119.800 -0.167 0.000 2.124 131 Q HA -0.022 4.289 4.340 -0.047 0.000 0.202 131 Q C 2.011 177.929 176.000 -0.137 0.000 0.977 131 Q CA 2.052 57.777 55.803 -0.129 0.000 0.850 131 Q CB -0.597 28.086 28.738 -0.092 0.000 0.901 131 Q HN 0.564 nan 8.270 nan 0.000 0.429 132 A N 0.303 123.034 122.820 -0.148 0.000 2.015 132 A HA -0.157 4.135 4.320 -0.047 0.000 0.219 132 A C 1.847 179.310 177.584 -0.203 0.000 1.163 132 A CA 1.404 53.386 52.037 -0.092 0.000 0.646 132 A CB -0.326 18.695 19.000 0.033 0.000 0.806 132 A HN 0.346 nan 8.150 nan 0.000 0.448 133 K N -0.201 119.879 120.400 -0.532 0.000 2.062 133 K HA -0.093 4.198 4.320 -0.047 0.000 0.205 133 K C 2.107 178.538 176.600 -0.283 0.000 1.051 133 K CA 1.242 57.107 56.287 -0.704 0.000 0.941 133 K CB -0.169 31.743 32.500 -0.981 0.000 0.719 133 K HN 0.445 nan 8.250 nan 0.000 0.440 134 K N 1.841 122.106 120.400 -0.225 0.000 2.097 134 K HA -0.164 4.128 4.320 -0.047 0.000 0.206 134 K C 1.369 177.923 176.600 -0.076 0.000 1.049 134 K CA 1.443 57.653 56.287 -0.129 0.000 0.933 134 K CB 0.134 32.565 32.500 -0.116 0.000 0.717 134 K HN 0.176 nan 8.250 nan 0.000 0.442 135 E N 0.442 120.602 120.200 -0.067 0.000 2.502 135 E HA -0.010 4.312 4.350 -0.047 0.000 0.194 135 E C -0.417 176.187 176.600 0.006 0.000 1.062 135 E CA 0.011 56.395 56.400 -0.025 0.000 0.867 135 E CB 0.289 29.977 29.700 -0.020 0.000 0.888 135 E HN 0.157 nan 8.360 nan 0.000 0.510 136 K N 0.640 121.053 120.400 0.021 0.000 3.077 136 K HA -0.203 4.089 4.320 -0.047 0.000 0.264 136 K C -0.559 176.105 176.600 0.107 0.000 1.008 136 K CA 0.489 56.830 56.287 0.090 0.000 0.740 136 K CB -1.922 30.614 32.500 0.060 0.000 1.273 136 K HN 0.260 nan 8.250 nan 0.000 0.477 137 L N 1.114 122.409 121.223 0.119 0.000 2.349 137 L HA 0.130 4.442 4.340 -0.047 0.000 0.275 137 L C 1.581 178.429 176.870 -0.037 0.000 1.115 137 L CA -0.241 54.630 54.840 0.051 0.000 0.820 137 L CB 0.512 42.590 42.059 0.031 0.000 1.135 137 L HN 0.292 nan 8.230 nan 0.000 0.445 138 N N 1.881 120.506 118.700 -0.125 0.000 1.414 138 N HA -0.371 4.341 4.740 -0.047 0.000 0.142 138 N C 1.257 176.308 175.510 -0.764 0.000 0.587 138 N CA 2.308 55.094 53.050 -0.440 0.000 1.068 138 N CB -0.682 37.485 38.487 -0.533 0.000 1.317 138 N HN 0.612 nan 8.380 nan 0.000 0.463 139 I N -0.024 119.856 120.570 -1.150 0.000 2.300 139 I HA -0.245 3.897 4.170 -0.047 0.000 0.252 139 I C 1.507 177.192 176.117 -0.721 0.000 1.119 139 I CA 1.812 62.493 61.300 -1.032 0.000 1.384 139 I CB -0.360 36.952 38.000 -1.147 0.000 1.062 139 I HN 0.428 nan 8.210 nan 0.000 0.426 140 W N 0.677 121.858 121.300 -0.197 0.000 3.330 140 W HA 0.139 4.779 4.660 -0.033 0.000 0.348 140 W C 1.459 177.939 176.519 -0.065 0.000 1.205 140 W CA -0.399 56.883 57.345 -0.105 0.000 1.841 140 W CB -0.153 29.248 29.460 -0.097 0.000 1.084 140 W HN 0.012 nan 8.180 nan 0.000 0.665 141 S N 0.000 115.747 115.700 0.078 0.000 2.498 141 S HA 0.000 4.442 4.470 -0.047 0.000 0.327 141 S CA 0.000 58.252 58.200 0.087 0.000 1.107 141 S CB 0.000 63.245 63.200 0.074 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517