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 2eyl_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRSDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL 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 0.000 176.668 176.600 0.114 0.000 0.988 6 K CA 0.000 56.330 56.287 0.071 0.000 0.838 6 K CB 0.000 32.537 32.500 0.062 0.000 1.064 7 L N 3.008 124.303 121.223 0.119 0.000 2.559 7 L HA 0.038 4.373 4.340 -0.008 0.000 0.282 7 L C 0.449 177.439 176.870 0.201 0.000 1.232 7 L CA 0.660 55.600 54.840 0.166 0.000 0.885 7 L CB 0.049 42.201 42.059 0.154 0.000 1.131 7 L HN 0.351 nan 8.230 nan 0.000 0.498 8 H N 3.641 122.780 119.070 0.115 0.000 2.690 8 H HA 0.400 4.953 4.556 -0.006 0.000 0.368 8 H C -1.155 174.227 175.328 0.091 0.000 1.150 8 H CA -1.073 55.025 56.048 0.083 0.000 1.174 8 H CB 1.917 31.729 29.762 0.084 0.000 1.684 8 H HN 0.526 nan 8.280 nan 0.000 0.538 9 K N 2.870 123.089 120.400 -0.301 0.000 2.143 9 K HA 0.252 4.567 4.320 -0.008 0.000 0.272 9 K C -0.584 175.689 176.600 -0.545 0.000 1.001 9 K CA -0.423 55.654 56.287 -0.350 0.000 0.915 9 K CB 1.436 33.785 32.500 -0.253 0.000 1.047 9 K HN 0.567 nan 8.250 nan 0.000 0.458 10 E N 2.965 122.996 120.200 -0.282 0.000 2.288 10 E HA 0.307 4.652 4.350 -0.008 0.000 0.268 10 E C -2.498 174.115 176.600 0.022 0.000 0.885 10 E CA -2.327 54.023 56.400 -0.083 0.000 0.767 10 E CB 1.791 31.569 29.700 0.130 0.000 1.220 10 E HN 0.345 nan 8.360 nan 0.000 0.427 11 P HA 0.224 nan 4.420 nan 0.000 0.274 11 P C -1.238 176.114 177.300 0.087 0.000 1.231 11 P CA -0.133 62.994 63.100 0.045 0.000 0.790 11 P CB 1.086 32.809 31.700 0.038 0.000 0.951 12 A N 1.339 124.188 122.820 0.048 0.000 2.609 12 A HA 0.716 5.031 4.320 -0.008 0.000 0.291 12 A C -0.952 176.649 177.584 0.029 0.000 1.096 12 A CA -0.448 51.628 52.037 0.066 0.000 0.684 12 A CB 1.133 20.132 19.000 -0.000 0.000 1.282 12 A HN 0.413 nan 8.150 nan 0.000 0.412 13 T N 1.254 115.835 114.554 0.044 0.000 2.841 13 T HA 0.501 4.847 4.350 -0.008 0.000 0.283 13 T C -0.377 174.338 174.700 0.025 0.000 1.000 13 T CA -0.337 61.780 62.100 0.027 0.000 0.977 13 T CB 1.140 70.028 68.868 0.033 0.000 0.979 13 T HN 0.802 nan 8.240 nan 0.000 0.446 14 L N 3.904 125.133 121.223 0.010 0.000 2.453 14 L HA 0.344 4.679 4.340 -0.008 0.000 0.272 14 L C 0.436 177.322 176.870 0.026 0.000 1.182 14 L CA 0.632 55.479 54.840 0.011 0.000 0.858 14 L CB -0.035 42.023 42.059 -0.001 0.000 1.120 14 L HN 0.765 nan 8.230 nan 0.000 0.474 15 I N 2.168 122.761 120.570 0.038 0.000 3.136 15 I HA 0.214 4.379 4.170 -0.008 0.000 0.262 15 I C 0.305 176.441 176.117 0.031 0.000 1.132 15 I CA -0.041 61.283 61.300 0.040 0.000 1.450 15 I CB 0.177 38.211 38.000 0.057 0.000 1.315 15 I HN 0.570 nan 8.210 nan 0.000 0.460 16 K N 1.053 121.474 120.400 0.034 0.000 2.570 16 K HA 0.556 4.872 4.320 -0.008 0.000 0.256 16 K C -1.504 175.111 176.600 0.026 0.000 0.939 16 K CA -0.550 55.753 56.287 0.026 0.000 0.833 16 K CB 2.016 34.532 32.500 0.027 0.000 1.318 16 K HN 0.055 nan 8.250 nan 0.000 0.433 17 A N 4.149 126.979 122.820 0.017 0.000 2.401 17 A HA 0.386 4.702 4.320 -0.008 0.000 0.259 17 A C 0.525 178.122 177.584 0.021 0.000 1.103 17 A CA -0.242 51.807 52.037 0.019 0.000 0.789 17 A CB 0.034 19.041 19.000 0.012 0.000 1.035 17 A HN 0.787 nan 8.150 nan 0.000 0.491 18 I N 0.061 120.646 120.570 0.024 0.000 3.616 18 I HA 0.190 4.356 4.170 -0.008 0.000 0.296 18 I C 0.335 176.461 176.117 0.016 0.000 1.226 18 I CA 0.590 61.901 61.300 0.018 0.000 1.394 18 I CB 0.383 38.393 38.000 0.017 0.000 1.171 18 I HN 0.665 nan 8.210 nan 0.000 0.442 19 D N -1.703 118.709 120.400 0.020 0.000 2.713 19 D HA 0.249 4.884 4.640 -0.008 0.000 0.306 19 D C 0.653 176.973 176.300 0.033 0.000 1.299 19 D CA 0.149 54.162 54.000 0.022 0.000 0.823 19 D CB 0.771 41.577 40.800 0.010 0.000 1.353 19 D HN -0.078 nan 8.370 nan 0.000 0.447 20 G N -0.231 108.591 108.800 0.037 0.000 2.450 20 G HA2 -0.180 3.776 3.960 -0.008 0.000 0.220 20 G HA3 -0.180 3.776 3.960 -0.008 0.000 0.220 20 G C 0.736 175.662 174.900 0.043 0.000 1.130 20 G CA 1.615 46.745 45.100 0.050 0.000 0.760 20 G HN 0.564 nan 8.290 nan 0.000 0.557 21 D N -1.357 119.059 120.400 0.027 0.000 2.433 21 D HA 0.143 4.778 4.640 -0.008 0.000 0.211 21 D C 0.225 176.540 176.300 0.025 0.000 1.114 21 D CA -0.016 53.998 54.000 0.023 0.000 0.837 21 D CB 0.109 40.917 40.800 0.013 0.000 0.984 21 D HN 0.044 nan 8.370 nan 0.000 0.505 22 T N -0.040 114.531 114.554 0.028 0.000 2.991 22 T HA 0.558 4.904 4.350 -0.008 0.000 0.303 22 T C -0.926 173.802 174.700 0.047 0.000 1.015 22 T CA -0.592 61.531 62.100 0.038 0.000 1.007 22 T CB 2.398 71.275 68.868 0.015 0.000 1.034 22 T HN -0.127 nan 8.240 nan 0.000 0.446 23 V N 2.632 122.592 119.914 0.076 0.000 2.789 23 V HA 0.593 4.708 4.120 -0.008 0.000 0.311 23 V C -0.436 175.735 176.094 0.128 0.000 1.073 23 V CA -1.107 61.236 62.300 0.072 0.000 0.921 23 V CB 2.398 34.242 31.823 0.034 0.000 1.009 23 V HN 0.716 nan 8.190 nan 0.000 0.426 24 K N 3.685 124.147 120.400 0.103 0.000 2.234 24 K HA 0.763 5.078 4.320 -0.008 0.000 0.277 24 K C -1.317 175.363 176.600 0.135 0.000 1.038 24 K CA -0.106 56.261 56.287 0.133 0.000 0.888 24 K CB 0.657 33.208 32.500 0.086 0.000 1.091 24 K HN 0.616 nan 8.250 nan 0.000 0.467 25 L N 3.479 124.830 121.223 0.213 0.000 2.354 25 L HA 0.560 4.896 4.340 -0.008 0.000 0.264 25 L C -0.563 176.437 176.870 0.217 0.000 1.008 25 L CA -1.430 53.507 54.840 0.162 0.000 0.819 25 L CB 1.859 43.948 42.059 0.050 0.000 1.339 25 L HN 0.570 nan 8.230 nan 0.000 0.420 26 M N 2.585 122.281 119.600 0.159 0.000 2.105 26 M HA 0.308 4.783 4.480 -0.008 0.000 0.350 26 M C -1.482 174.962 176.300 0.240 0.000 1.308 26 M CA 0.051 55.454 55.300 0.172 0.000 1.108 26 M CB 0.259 32.919 32.600 0.100 0.000 1.622 26 M HN 0.388 nan 8.290 nan 0.000 0.468 27 Y N 4.738 125.133 120.300 0.158 0.000 2.338 27 Y HA 0.391 4.935 4.550 -0.011 0.000 0.333 27 Y C -0.096 175.893 175.900 0.148 0.000 0.968 27 Y CA -0.873 57.334 58.100 0.177 0.000 1.123 27 Y CB 1.079 39.746 38.460 0.345 0.000 1.165 27 Y HN 0.843 nan 8.280 nan 0.000 0.452 28 K N 4.758 124.902 120.400 -0.426 0.000 3.077 28 K HA -0.221 4.095 4.320 -0.008 0.000 0.264 28 K C 0.896 177.425 176.600 -0.117 0.000 1.008 28 K CA 1.100 57.174 56.287 -0.355 0.000 0.740 28 K CB -1.482 30.691 32.500 -0.546 0.000 1.273 28 K HN 1.396 nan 8.250 nan 0.000 0.477 29 G N -0.636 108.139 108.800 -0.043 0.000 2.175 29 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.265 29 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.265 29 G C -0.215 174.708 174.900 0.037 0.000 0.979 29 G CA 0.677 45.781 45.100 0.005 0.000 0.663 29 G HN 0.312 nan 8.290 nan 0.000 0.533 30 Q N 0.089 119.931 119.800 0.071 0.000 2.316 30 Q HA 0.454 4.789 4.340 -0.008 0.000 0.264 30 Q C -2.586 173.496 176.000 0.137 0.000 0.987 30 Q CA -2.023 53.837 55.803 0.095 0.000 0.852 30 Q CB 2.204 31.004 28.738 0.104 0.000 1.287 30 Q HN 0.175 nan 8.270 nan 0.000 0.448 31 P HA 0.228 nan 4.420 nan 0.000 0.271 31 P C -0.693 176.685 177.300 0.131 0.000 1.216 31 P CA 0.011 63.183 63.100 0.121 0.000 0.776 31 P CB 0.600 32.349 31.700 0.081 0.000 0.881 32 M N 1.370 121.071 119.600 0.168 0.000 2.413 32 M HA 0.316 4.791 4.480 -0.008 0.000 0.287 32 M C -1.230 175.131 176.300 0.102 0.000 1.186 32 M CA -0.258 55.099 55.300 0.096 0.000 0.927 32 M CB 2.049 34.692 32.600 0.073 0.000 1.715 32 M HN 0.088 nan 8.290 nan 0.000 0.478 33 T N 3.745 118.291 114.554 -0.013 0.000 2.817 33 T HA 0.552 4.897 4.350 -0.008 0.000 0.293 33 T C -1.184 173.462 174.700 -0.090 0.000 0.964 33 T CA 0.125 62.238 62.100 0.021 0.000 1.085 33 T CB 0.116 68.986 68.868 0.002 0.000 0.921 33 T HN 0.332 nan 8.240 nan 0.000 0.502 34 F N 2.099 122.043 119.950 -0.011 0.000 2.495 34 F HA 0.592 5.115 4.527 -0.007 0.000 0.327 34 F C 0.398 176.177 175.800 -0.034 0.000 1.103 34 F CA -1.241 56.738 58.000 -0.036 0.000 0.949 34 F CB 1.647 40.597 39.000 -0.082 0.000 1.142 34 F HN 0.286 nan 8.300 nan 0.000 0.457 35 R N 3.435 124.001 120.500 0.111 0.000 2.294 35 R HA 0.530 4.865 4.340 -0.008 0.000 0.319 35 R C -1.451 174.881 176.300 0.054 0.000 0.984 35 R CA -0.360 55.777 56.100 0.061 0.000 0.861 35 R CB 0.504 30.822 30.300 0.031 0.000 1.104 35 R HN 0.742 nan 8.270 nan 0.000 0.451 36 L N 5.761 127.002 121.223 0.030 0.000 2.418 36 L HA 0.180 4.515 4.340 -0.008 0.000 0.274 36 L C 0.276 177.128 176.870 -0.030 0.000 1.135 36 L CA -0.241 54.595 54.840 -0.006 0.000 0.870 36 L CB 0.393 42.456 42.059 0.006 0.000 1.154 36 L HN 0.548 nan 8.230 nan 0.000 0.462 37 L N 5.549 126.697 121.223 -0.125 0.000 2.490 37 L HA -0.017 4.319 4.340 -0.008 0.000 0.274 37 L C 0.966 177.824 176.870 -0.019 0.000 1.201 37 L CA 0.285 55.031 54.840 -0.156 0.000 0.869 37 L CB 0.361 42.107 42.059 -0.522 0.000 1.123 37 L HN 0.678 nan 8.230 nan 0.000 0.484 38 L N 2.035 123.280 121.223 0.037 0.000 4.950 38 L HA -0.172 4.163 4.340 -0.008 0.000 0.413 38 L C -0.360 176.552 176.870 0.070 0.000 1.020 38 L CA 0.299 55.186 54.840 0.079 0.000 1.239 38 L CB -1.694 40.459 42.059 0.156 0.000 2.004 38 L HN 0.542 nan 8.230 nan 0.000 0.658 39 V N -4.264 115.683 119.914 0.056 0.000 2.876 39 V HA 0.779 4.894 4.120 -0.008 0.000 0.312 39 V C -0.554 175.563 176.094 0.039 0.000 1.085 39 V CA -0.745 61.582 62.300 0.044 0.000 0.945 39 V CB 2.637 34.478 31.823 0.031 0.000 1.017 39 V HN 0.085 nan 8.190 nan 0.000 0.428 40 D N 3.204 123.623 120.400 0.032 0.000 2.381 40 D HA 0.505 5.141 4.640 -0.008 0.000 0.235 40 D C 0.166 176.464 176.300 -0.003 0.000 1.068 40 D CA 0.067 54.081 54.000 0.023 0.000 0.832 40 D CB 2.070 42.890 40.800 0.034 0.000 1.101 40 D HN 0.991 nan 8.370 nan 0.000 0.515 41 T N -0.856 113.697 114.554 -0.002 0.000 2.943 41 T HA 0.628 4.973 4.350 -0.008 0.000 0.284 41 T C -2.618 172.084 174.700 0.003 0.000 1.015 41 T CA -2.133 59.957 62.100 -0.016 0.000 1.042 41 T CB 1.661 70.526 68.868 -0.004 0.000 1.055 41 T HN -0.065 nan 8.240 nan 0.000 0.500 42 P HA 0.331 nan 4.420 nan 0.000 0.271 42 P C -0.497 176.834 177.300 0.051 0.000 1.218 42 P CA -0.288 62.833 63.100 0.035 0.000 0.780 42 P CB 0.396 32.123 31.700 0.046 0.000 0.901 43 E N -0.402 119.847 120.200 0.081 0.000 2.235 43 E HA 0.282 4.627 4.350 -0.008 0.000 0.265 43 E C 0.714 177.351 176.600 0.061 0.000 0.940 43 E CA -0.504 55.939 56.400 0.071 0.000 0.819 43 E CB 1.089 30.838 29.700 0.081 0.000 1.206 43 E HN 0.439 nan 8.360 nan 0.000 0.409 44 T N -1.492 113.087 114.554 0.042 0.000 3.044 44 T HA 0.095 4.440 4.350 -0.008 0.000 0.255 44 T C 0.808 175.529 174.700 0.035 0.000 1.073 44 T CA 0.247 62.365 62.100 0.030 0.000 1.125 44 T CB 0.088 68.968 68.868 0.020 0.000 0.908 44 T HN 0.163 nan 8.240 nan 0.000 0.480 45 K N 1.395 121.814 120.400 0.033 0.000 3.174 45 K HA 0.292 4.608 4.320 -0.008 0.000 0.207 45 K C -0.715 175.900 176.600 0.026 0.000 1.190 45 K CA -0.391 55.908 56.287 0.020 0.000 1.054 45 K CB 0.125 32.619 32.500 -0.010 0.000 1.154 45 K HN 0.521 nan 8.250 nan 0.000 0.495 46 H N 0.622 119.675 119.070 -0.028 0.000 2.767 46 H HA 0.062 4.613 4.556 -0.008 0.000 0.316 46 H C -1.640 173.670 175.328 -0.031 0.000 1.059 46 H CA -1.649 54.381 56.048 -0.030 0.000 1.461 46 H CB 1.148 30.896 29.762 -0.022 0.000 1.475 46 H HN 0.092 nan 8.280 nan 0.000 0.531 47 P HA -0.189 nan 4.420 nan 0.000 0.217 47 P C 0.535 177.907 177.300 0.120 0.000 1.151 47 P CA 1.769 64.867 63.100 -0.003 0.000 0.849 47 P CB 0.319 31.961 31.700 -0.097 0.000 0.787 48 K N -1.822 118.776 120.400 0.329 0.000 2.367 48 K HA 0.117 4.432 4.320 -0.008 0.000 0.198 48 K C 1.942 178.596 176.600 0.090 0.000 1.132 48 K CA 0.356 56.755 56.287 0.188 0.000 0.941 48 K CB 0.187 32.786 32.500 0.164 0.000 1.052 48 K HN -0.106 nan 8.250 nan 0.000 0.507 49 K N -0.267 120.144 120.400 0.018 0.000 2.361 49 K HA 0.060 4.375 4.320 -0.008 0.000 0.194 49 K C 0.785 177.344 176.600 -0.068 0.000 1.032 49 K CA 0.818 56.990 56.287 -0.192 0.000 1.048 49 K CB 0.481 32.636 32.500 -0.575 0.000 0.842 49 K HN 0.239 nan 8.250 nan 0.000 0.526 50 G N 0.603 109.431 108.800 0.046 0.000 2.559 50 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.282 50 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.282 50 G C -0.488 174.435 174.900 0.038 0.000 1.177 50 G CA 0.026 45.150 45.100 0.039 0.000 0.960 50 G HN 0.083 nan 8.290 nan 0.000 0.540 51 V N 3.146 123.059 119.914 -0.002 0.000 2.288 51 V HA 0.408 4.523 4.120 -0.008 0.000 0.266 51 V C 0.590 176.664 176.094 -0.033 0.000 1.048 51 V CA -0.047 62.248 62.300 -0.007 0.000 0.842 51 V CB 0.545 32.360 31.823 -0.014 0.000 1.064 51 V HN 0.597 nan 8.190 nan 0.000 0.472 52 E N 2.698 122.882 120.200 -0.027 0.000 2.376 52 E HA 0.262 4.607 4.350 -0.008 0.000 0.254 52 E C -0.075 176.497 176.600 -0.047 0.000 1.213 52 E CA -0.911 55.459 56.400 -0.049 0.000 0.945 52 E CB 0.882 30.563 29.700 -0.032 0.000 1.057 52 E HN 0.392 nan 8.360 nan 0.000 0.479 53 K N 0.898 121.259 120.400 -0.065 0.000 2.412 53 K HA -0.061 4.254 4.320 -0.008 0.000 0.284 53 K C -1.165 175.402 176.600 -0.054 0.000 1.046 53 K CA 0.451 56.657 56.287 -0.134 0.000 0.999 53 K CB -0.298 32.117 32.500 -0.142 0.000 0.941 53 K HN 0.608 nan 8.250 nan 0.000 0.474 54 Y N 0.878 121.143 120.300 -0.058 0.000 4.928 54 Y HA -0.259 4.287 4.550 -0.008 0.000 0.272 54 Y C 1.397 177.268 175.900 -0.048 0.000 0.889 54 Y CA 1.168 59.230 58.100 -0.063 0.000 1.783 54 Y CB -1.867 36.533 38.460 -0.101 0.000 1.218 54 Y HN 0.783 nan 8.280 nan 0.000 0.500 55 G N 0.137 108.978 108.800 0.068 0.000 2.433 55 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.216 55 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.216 55 G C -0.525 174.402 174.900 0.045 0.000 1.186 55 G CA 1.593 46.722 45.100 0.048 0.000 0.779 55 G HN 0.385 nan 8.290 nan 0.000 0.543 56 P HA -0.021 nan 4.420 nan 0.000 0.216 56 P C 1.433 178.767 177.300 0.056 0.000 1.150 56 P CA 1.296 64.413 63.100 0.028 0.000 0.837 56 P CB 0.066 31.769 31.700 0.005 0.000 0.786 57 E N -0.304 119.941 120.200 0.075 0.000 2.047 57 E HA -0.108 4.237 4.350 -0.008 0.000 0.191 57 E C 2.193 178.870 176.600 0.129 0.000 0.987 57 E CA 1.498 57.967 56.400 0.115 0.000 0.799 57 E CB -1.063 28.740 29.700 0.171 0.000 0.752 57 E HN 0.105 nan 8.360 nan 0.000 0.449 58 A N 0.298 123.178 122.820 0.099 0.000 1.933 58 A HA -0.212 4.103 4.320 -0.008 0.000 0.218 58 A C 2.294 179.953 177.584 0.125 0.000 1.175 58 A CA 1.887 53.971 52.037 0.078 0.000 0.628 58 A CB -0.803 18.215 19.000 0.029 0.000 0.814 58 A HN 0.251 nan 8.150 nan 0.000 0.444 59 S N -0.490 115.265 115.700 0.092 0.000 2.368 59 S HA 0.001 4.466 4.470 -0.008 0.000 0.224 59 S C 2.154 176.806 174.600 0.087 0.000 1.029 59 S CA 1.470 59.717 58.200 0.078 0.000 0.988 59 S CB -0.437 62.793 63.200 0.051 0.000 0.838 59 S HN 0.796 nan 8.310 nan 0.000 0.462 60 A N 0.251 123.128 122.820 0.095 0.000 1.930 60 A HA 0.052 4.367 4.320 -0.008 0.000 0.217 60 A C 1.935 179.579 177.584 0.099 0.000 1.175 60 A CA 1.311 53.396 52.037 0.080 0.000 0.627 60 A CB -0.940 18.105 19.000 0.075 0.000 0.815 60 A HN 0.662 nan 8.150 nan 0.000 0.443 61 F N 1.173 121.129 119.950 0.009 0.000 2.075 61 F HA -0.146 4.375 4.527 -0.009 0.000 0.297 61 F C 2.542 178.341 175.800 -0.002 0.000 1.113 61 F CA 2.326 60.328 58.000 0.004 0.000 1.218 61 F CB -0.570 38.432 39.000 0.003 0.000 0.984 61 F HN 0.199 nan 8.300 nan 0.000 0.472 62 T N 0.407 115.091 114.554 0.216 0.000 2.684 62 T HA -0.269 4.076 4.350 -0.008 0.000 0.267 62 T C 1.936 176.627 174.700 -0.015 0.000 1.036 62 T CA 1.860 64.014 62.100 0.090 0.000 1.148 62 T CB -0.350 68.583 68.868 0.108 0.000 0.863 62 T HN 0.205 nan 8.240 nan 0.000 0.436 63 K N 0.958 121.357 120.400 -0.002 0.000 2.009 63 K HA -0.151 4.164 4.320 -0.008 0.000 0.210 63 K C 2.266 178.829 176.600 -0.061 0.000 1.049 63 K CA 1.541 57.815 56.287 -0.021 0.000 0.929 63 K CB -0.044 32.454 32.500 -0.003 0.000 0.714 63 K HN 0.166 nan 8.250 nan 0.000 0.440 64 K N 0.170 120.514 120.400 -0.094 0.000 2.097 64 K HA -0.141 4.174 4.320 -0.008 0.000 0.206 64 K C 2.152 178.656 176.600 -0.160 0.000 1.049 64 K CA 1.861 58.075 56.287 -0.122 0.000 0.933 64 K CB -0.132 32.279 32.500 -0.149 0.000 0.717 64 K HN 0.239 nan 8.250 nan 0.000 0.442 65 M N 0.704 120.159 119.600 -0.241 0.000 2.132 65 M HA -0.149 4.326 4.480 -0.008 0.000 0.263 65 M C 1.936 178.163 176.300 -0.122 0.000 1.065 65 M CA 1.530 56.692 55.300 -0.230 0.000 1.122 65 M CB 0.117 32.519 32.600 -0.329 0.000 1.365 65 M HN 0.106 nan 8.290 nan 0.000 0.411 66 V N -2.865 116.995 119.914 -0.089 0.000 2.649 66 V HA -0.067 4.048 4.120 -0.008 0.000 0.248 66 V C 1.616 177.683 176.094 -0.045 0.000 1.054 66 V CA 1.484 63.751 62.300 -0.056 0.000 1.073 66 V CB -1.076 30.722 31.823 -0.042 0.000 0.699 66 V HN 0.467 nan 8.190 nan 0.000 0.463 67 E N 0.986 121.158 120.200 -0.047 0.000 2.208 67 E HA -0.090 4.255 4.350 -0.008 0.000 0.193 67 E C 1.458 178.038 176.600 -0.034 0.000 0.988 67 E CA 1.068 57.448 56.400 -0.033 0.000 0.828 67 E CB -0.133 29.549 29.700 -0.030 0.000 0.763 67 E HN 0.600 nan 8.360 nan 0.000 0.478 68 N N 0.289 118.960 118.700 -0.048 0.000 2.336 68 N HA 0.078 4.814 4.740 -0.008 0.000 0.189 68 N C -0.222 175.267 175.510 -0.036 0.000 1.113 68 N CA 0.034 53.059 53.050 -0.043 0.000 0.858 68 N CB 0.609 39.063 38.487 -0.056 0.000 0.970 68 N HN -0.004 nan 8.380 nan 0.000 0.471 69 A N 0.849 123.648 122.820 -0.035 0.000 2.340 69 A HA 0.221 4.536 4.320 -0.008 0.000 0.268 69 A C 1.183 178.758 177.584 -0.015 0.000 1.100 69 A CA -0.322 51.700 52.037 -0.024 0.000 0.803 69 A CB 0.859 19.846 19.000 -0.022 0.000 1.043 69 A HN 0.097 nan 8.150 nan 0.000 0.488 70 K N 0.661 121.055 120.400 -0.010 0.000 2.116 70 K HA 0.018 4.333 4.320 -0.008 0.000 0.203 70 K C -0.072 176.527 176.600 -0.003 0.000 1.052 70 K CA 1.018 57.301 56.287 -0.006 0.000 0.952 70 K CB -0.018 32.480 32.500 -0.004 0.000 0.729 70 K HN 0.562 nan 8.250 nan 0.000 0.446 71 K N 1.068 121.467 120.400 -0.001 0.000 2.471 71 K HA 0.370 4.686 4.320 -0.008 0.000 0.252 71 K C -1.077 175.526 176.600 0.004 0.000 0.938 71 K CA -0.496 55.792 56.287 0.002 0.000 0.796 71 K CB 2.137 34.638 32.500 0.002 0.000 1.161 71 K HN -0.124 nan 8.250 nan 0.000 0.425 72 I N 2.818 123.388 120.570 -0.001 0.000 2.412 72 I HA 0.343 4.508 4.170 -0.008 0.000 0.296 72 I C -0.143 175.969 176.117 -0.008 0.000 0.987 72 I CA -0.508 60.788 61.300 -0.007 0.000 1.180 72 I CB 1.697 39.677 38.000 -0.033 0.000 1.340 72 I HN 0.661 nan 8.210 nan 0.000 0.455 73 E N 4.117 124.325 120.200 0.013 0.000 2.317 73 E HA 0.614 4.959 4.350 -0.008 0.000 0.270 73 E C -1.083 175.507 176.600 -0.016 0.000 0.885 73 E CA -0.789 55.606 56.400 -0.007 0.000 0.760 73 E CB 3.250 32.931 29.700 -0.033 0.000 1.227 73 E HN 0.426 nan 8.360 nan 0.000 0.434 74 V N -1.064 118.774 119.914 -0.127 0.000 2.715 74 V HA 0.638 4.753 4.120 -0.008 0.000 0.310 74 V C -0.580 175.403 176.094 -0.185 0.000 1.054 74 V CA -0.665 61.472 62.300 -0.271 0.000 0.928 74 V CB 1.786 33.193 31.823 -0.694 0.000 1.007 74 V HN 0.805 nan 8.190 nan 0.000 0.437 75 E N 2.886 123.026 120.200 -0.100 0.000 2.255 75 E HA 0.477 4.822 4.350 -0.008 0.000 0.256 75 E C -1.582 175.033 176.600 0.025 0.000 0.887 75 E CA -0.649 55.789 56.400 0.064 0.000 0.782 75 E CB 1.250 31.172 29.700 0.370 0.000 1.214 75 E HN 0.661 nan 8.360 nan 0.000 0.417 76 F N 2.068 122.101 119.950 0.138 0.000 2.410 76 F HA 0.168 4.689 4.527 -0.012 0.000 0.334 76 F C 1.330 177.223 175.800 0.156 0.000 1.134 76 F CA 0.059 58.122 58.000 0.105 0.000 1.227 76 F CB 0.513 39.559 39.000 0.077 0.000 1.194 76 F HN 0.472 nan 8.300 nan 0.000 0.571 77 D N 0.485 121.068 120.400 0.305 0.000 2.478 77 D HA 0.194 4.829 4.640 -0.008 0.000 0.274 77 D C 0.632 177.038 176.300 0.177 0.000 1.234 77 D CA -0.236 53.909 54.000 0.242 0.000 1.069 77 D CB 0.943 41.849 40.800 0.177 0.000 1.113 77 D HN 0.432 nan 8.370 nan 0.000 0.571 78 K N -0.561 119.912 120.400 0.122 0.000 2.426 78 K HA 0.206 4.521 4.320 -0.008 0.000 0.193 78 K C 1.022 177.659 176.600 0.063 0.000 1.028 78 K CA -0.089 56.250 56.287 0.087 0.000 1.047 78 K CB 0.557 33.097 32.500 0.065 0.000 0.821 78 K HN 0.282 nan 8.250 nan 0.000 0.513 79 G N 0.592 109.431 108.800 0.064 0.000 2.945 79 G HA2 0.065 4.020 3.960 -0.008 0.000 0.156 79 G HA3 0.065 4.020 3.960 -0.008 0.000 0.156 79 G C -0.793 174.122 174.900 0.025 0.000 1.375 79 G CA -0.515 44.610 45.100 0.042 0.000 1.039 79 G HN 0.043 nan 8.290 nan 0.000 0.586 80 Q N -0.207 119.601 119.800 0.014 0.000 2.283 80 Q HA 0.117 4.452 4.340 -0.008 0.000 0.301 80 Q C 1.271 177.272 176.000 0.001 0.000 1.063 80 Q CA 0.632 56.430 55.803 -0.008 0.000 0.952 80 Q CB 0.629 29.360 28.738 -0.013 0.000 1.166 80 Q HN 0.413 nan 8.270 nan 0.000 0.381 81 R N 0.716 121.186 120.500 -0.050 0.000 2.334 81 R HA 0.136 4.471 4.340 -0.008 0.000 0.216 81 R C -0.101 176.205 176.300 0.009 0.000 0.905 81 R CA 0.302 56.379 56.100 -0.038 0.000 1.064 81 R CB 0.518 30.573 30.300 -0.408 0.000 1.046 81 R HN 0.623 nan 8.270 nan 0.000 0.508 82 S N 0.208 115.890 115.700 -0.030 0.000 2.588 82 S HA 0.352 4.817 4.470 -0.008 0.000 0.275 82 S C -1.056 173.523 174.600 -0.035 0.000 1.130 82 S CA -1.156 57.020 58.200 -0.040 0.000 0.855 82 S CB 2.378 65.535 63.200 -0.072 0.000 1.116 82 S HN 0.095 nan 8.310 nan 0.000 0.472 83 D N -0.034 120.352 120.400 -0.024 0.000 2.564 83 D HA 0.316 4.951 4.640 -0.008 0.000 0.273 83 D C 1.030 177.289 176.300 -0.069 0.000 1.192 83 D CA -0.904 53.081 54.000 -0.025 0.000 1.080 83 D CB 0.339 41.163 40.800 0.040 0.000 1.160 83 D HN 0.686 nan 8.370 nan 0.000 0.607 84 K N -1.201 119.110 120.400 -0.149 0.000 2.439 84 K HA -0.112 4.203 4.320 -0.008 0.000 0.197 84 K C 0.708 177.066 176.600 -0.403 0.000 1.041 84 K CA 0.910 57.014 56.287 -0.304 0.000 0.970 84 K CB -0.456 31.791 32.500 -0.422 0.000 0.773 84 K HN 0.349 nan 8.250 nan 0.000 0.479 85 Y N 0.686 120.956 120.300 -0.049 0.000 2.466 85 Y HA 0.249 4.794 4.550 -0.009 0.000 0.272 85 Y C 1.453 177.322 175.900 -0.051 0.000 1.169 85 Y CA 0.213 58.286 58.100 -0.045 0.000 1.285 85 Y CB 0.744 39.178 38.460 -0.042 0.000 1.078 85 Y HN 0.365 nan 8.280 nan 0.000 0.523 86 G N 0.654 109.471 108.800 0.028 0.000 2.159 86 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.256 86 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.256 86 G C 0.335 175.212 174.900 -0.038 0.000 0.977 86 G CA -0.373 44.721 45.100 -0.010 0.000 0.652 86 G HN 0.319 nan 8.290 nan 0.000 0.531 87 R N 0.647 121.138 120.500 -0.015 0.000 2.390 87 R HA 0.477 4.812 4.340 -0.008 0.000 0.291 87 R C 1.169 177.367 176.300 -0.170 0.000 1.070 87 R CA 0.094 56.138 56.100 -0.094 0.000 1.014 87 R CB 0.799 31.085 30.300 -0.023 0.000 1.007 87 R HN 0.294 nan 8.270 nan 0.000 0.466 88 G N 2.818 111.363 108.800 -0.424 0.000 2.414 88 G HA2 0.151 4.106 3.960 -0.008 0.000 0.236 88 G HA3 0.151 4.106 3.960 -0.008 0.000 0.236 88 G C -0.254 174.591 174.900 -0.091 0.000 1.293 88 G CA -0.459 44.376 45.100 -0.441 0.000 0.869 88 G HN 0.395 nan 8.290 nan 0.000 0.556 89 L N 1.920 123.211 121.223 0.114 0.000 2.294 89 L HA 0.662 4.997 4.340 -0.008 0.000 0.283 89 L C 0.400 177.301 176.870 0.053 0.000 1.015 89 L CA -0.341 54.549 54.840 0.082 0.000 0.831 89 L CB 1.212 43.304 42.059 0.056 0.000 1.217 89 L HN 0.737 nan 8.230 nan 0.000 0.420 90 A N 2.582 125.358 122.820 -0.075 0.000 2.599 90 A HA 0.719 5.034 4.320 -0.008 0.000 0.290 90 A C -1.906 175.472 177.584 -0.343 0.000 1.101 90 A CA -0.546 51.330 52.037 -0.269 0.000 0.674 90 A CB 0.986 19.767 19.000 -0.366 0.000 1.277 90 A HN 0.402 nan 8.150 nan 0.000 0.419 91 Y N 0.776 121.045 120.300 -0.050 0.000 2.316 91 Y HA 0.542 5.088 4.550 -0.007 0.000 0.331 91 Y C 0.352 176.134 175.900 -0.197 0.000 1.083 91 Y CA -0.545 57.501 58.100 -0.091 0.000 1.206 91 Y CB 0.836 39.322 38.460 0.044 0.000 1.195 91 Y HN 0.326 nan 8.280 nan 0.000 0.497 92 I N 4.358 124.829 120.570 -0.165 0.000 2.404 92 I HA 0.254 4.420 4.170 -0.008 0.000 0.293 92 I C -0.894 175.059 176.117 -0.275 0.000 0.992 92 I CA -1.601 59.594 61.300 -0.176 0.000 1.149 92 I CB 0.979 38.880 38.000 -0.165 0.000 1.315 92 I HN 0.519 nan 8.210 nan 0.000 0.446 93 Y N 3.603 123.869 120.300 -0.056 0.000 2.377 93 Y HA 0.657 5.210 4.550 0.005 0.000 0.339 93 Y C 0.399 176.272 175.900 -0.046 0.000 1.011 93 Y CA -0.944 57.134 58.100 -0.036 0.000 1.093 93 Y CB 2.006 40.446 38.460 -0.035 0.000 1.201 93 Y HN 0.620 nan 8.280 nan 0.000 0.455 94 A N 2.506 125.379 122.820 0.088 0.000 2.267 94 A HA 0.505 4.820 4.320 -0.008 0.000 0.315 94 A C -0.476 177.136 177.584 0.047 0.000 1.297 94 A CA -0.720 51.338 52.037 0.035 0.000 0.865 94 A CB 0.005 18.996 19.000 -0.015 0.000 1.165 94 A HN 0.900 nan 8.150 nan 0.000 0.513 95 D N 2.136 122.559 120.400 0.038 0.000 2.686 95 D HA -0.218 4.417 4.640 -0.008 0.000 0.235 95 D C 1.228 177.556 176.300 0.046 0.000 1.160 95 D CA 2.490 56.507 54.000 0.028 0.000 0.645 95 D CB -1.194 39.613 40.800 0.011 0.000 1.039 95 D HN 1.851 nan 8.370 nan 0.000 0.423 96 G N -0.919 107.927 108.800 0.076 0.000 2.205 96 G HA2 -0.345 3.611 3.960 -0.008 0.000 0.261 96 G HA3 -0.345 3.611 3.960 -0.008 0.000 0.261 96 G C 0.296 175.311 174.900 0.192 0.000 0.980 96 G CA 0.589 45.739 45.100 0.083 0.000 0.632 96 G HN 0.394 nan 8.290 nan 0.000 0.533 97 K N 0.554 121.059 120.400 0.175 0.000 2.213 97 K HA 0.455 4.770 4.320 -0.008 0.000 0.270 97 K C 0.236 176.883 176.600 0.078 0.000 1.002 97 K CA -0.737 55.631 56.287 0.135 0.000 0.868 97 K CB 1.525 34.065 32.500 0.065 0.000 1.093 97 K HN 0.300 nan 8.250 nan 0.000 0.454 98 M N 4.240 123.818 119.600 -0.037 0.000 2.227 98 M HA -0.033 4.442 4.480 -0.008 0.000 0.349 98 M C 0.902 177.095 176.300 -0.179 0.000 1.443 98 M CA -0.026 55.030 55.300 -0.406 0.000 1.110 98 M CB 0.780 33.076 32.600 -0.507 0.000 1.773 98 M HN 0.378 nan 8.290 nan 0.000 0.463 99 V N 4.829 124.644 119.914 -0.166 0.000 2.407 99 V HA -0.288 3.827 4.120 -0.008 0.000 0.248 99 V C 1.628 177.725 176.094 0.005 0.000 1.055 99 V CA 2.128 64.412 62.300 -0.025 0.000 1.049 99 V CB -1.076 30.733 31.823 -0.024 0.000 0.662 99 V HN 0.834 nan 8.190 nan 0.000 0.455 100 N N 0.381 119.055 118.700 -0.043 0.000 2.104 100 N HA -0.199 4.536 4.740 -0.008 0.000 0.190 100 N C 1.899 177.399 175.510 -0.016 0.000 1.024 100 N CA 1.520 54.572 53.050 0.003 0.000 0.853 100 N CB -0.372 38.157 38.487 0.069 0.000 1.008 100 N HN 0.498 nan 8.380 nan 0.000 0.424 101 E N 0.812 120.978 120.200 -0.057 0.000 2.072 101 E HA -0.042 4.303 4.350 -0.008 0.000 0.190 101 E C 1.815 178.382 176.600 -0.055 0.000 0.982 101 E CA 0.915 57.255 56.400 -0.099 0.000 0.803 101 E CB -0.143 29.468 29.700 -0.149 0.000 0.755 101 E HN 0.311 nan 8.360 nan 0.000 0.453 102 A N 1.908 124.738 122.820 0.016 0.000 1.908 102 A HA -0.181 4.135 4.320 -0.008 0.000 0.218 102 A C 2.301 179.863 177.584 -0.037 0.000 1.181 102 A CA 1.221 53.316 52.037 0.097 0.000 0.627 102 A CB -0.654 18.518 19.000 0.286 0.000 0.818 102 A HN 0.296 nan 8.150 nan 0.000 0.445 103 L N -0.336 120.857 121.223 -0.050 0.000 2.012 103 L HA -0.165 4.170 4.340 -0.008 0.000 0.210 103 L C 2.677 179.419 176.870 -0.214 0.000 1.073 103 L CA 1.713 56.402 54.840 -0.252 0.000 0.748 103 L CB -1.315 40.685 42.059 -0.097 0.000 0.891 103 L HN 0.285 nan 8.230 nan 0.000 0.431 104 V N -0.413 119.438 119.914 -0.104 0.000 2.358 104 V HA -0.226 3.889 4.120 -0.008 0.000 0.246 104 V C 2.678 178.743 176.094 -0.048 0.000 1.047 104 V CA 1.429 63.699 62.300 -0.051 0.000 1.035 104 V CB -0.573 31.231 31.823 -0.032 0.000 0.658 104 V HN 0.365 nan 8.190 nan 0.000 0.452 105 R N 0.613 121.065 120.500 -0.079 0.000 2.159 105 R HA -0.173 4.162 4.340 -0.008 0.000 0.237 105 R C 2.030 178.291 176.300 -0.065 0.000 1.131 105 R CA 1.519 57.582 56.100 -0.062 0.000 0.982 105 R CB -0.515 29.755 30.300 -0.050 0.000 0.868 105 R HN 0.462 nan 8.270 nan 0.000 0.453 106 Q N -0.806 118.907 119.800 -0.146 0.000 2.403 106 Q HA 0.211 4.546 4.340 -0.008 0.000 0.203 106 Q C 0.335 176.230 176.000 -0.175 0.000 0.932 106 Q CA 0.803 56.488 55.803 -0.196 0.000 0.945 106 Q CB 0.347 28.815 28.738 -0.450 0.000 1.045 106 Q HN 0.479 nan 8.270 nan 0.000 0.511 107 G N 0.320 109.062 108.800 -0.097 0.000 2.198 107 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.257 107 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.257 107 G C 0.203 174.896 174.900 -0.345 0.000 1.042 107 G CA 0.554 45.597 45.100 -0.095 0.000 0.791 107 G HN 0.403 nan 8.290 nan 0.000 0.502 108 L N -0.728 120.308 121.223 -0.312 0.000 2.906 108 L HA 0.670 5.006 4.340 -0.008 0.000 0.255 108 L C 0.994 177.729 176.870 -0.225 0.000 1.166 108 L CA 0.569 55.217 54.840 -0.320 0.000 0.977 108 L CB 0.423 42.277 42.059 -0.340 0.000 1.313 108 L HN 0.631 nan 8.230 nan 0.000 0.549 109 A N 0.048 122.755 122.820 -0.189 0.000 2.604 109 A HA 0.679 4.995 4.320 -0.008 0.000 0.295 109 A C -1.223 176.327 177.584 -0.057 0.000 1.067 109 A CA -0.710 51.261 52.037 -0.109 0.000 0.683 109 A CB 1.467 20.431 19.000 -0.060 0.000 1.281 109 A HN 0.041 nan 8.150 nan 0.000 0.407 110 K N 0.622 121.008 120.400 -0.023 0.000 2.123 110 K HA 0.646 4.961 4.320 -0.008 0.000 0.248 110 K C -0.631 176.017 176.600 0.081 0.000 0.969 110 K CA -0.869 55.471 56.287 0.089 0.000 0.882 110 K CB 1.948 34.496 32.500 0.081 0.000 1.080 110 K HN 0.352 nan 8.250 nan 0.000 0.441 111 V N 2.215 122.190 119.914 0.102 0.000 2.572 111 V HA 0.101 4.216 4.120 -0.008 0.000 0.291 111 V C 0.592 176.723 176.094 0.061 0.000 1.039 111 V CA -0.248 62.090 62.300 0.064 0.000 1.055 111 V CB 0.735 32.584 31.823 0.044 0.000 0.969 111 V HN 0.924 nan 8.190 nan 0.000 0.482 112 A N 4.504 127.355 122.820 0.052 0.000 2.310 112 A HA 0.360 4.675 4.320 -0.008 0.000 0.260 112 A C -0.303 177.302 177.584 0.035 0.000 1.112 112 A CA -0.302 51.775 52.037 0.066 0.000 0.804 112 A CB 0.000 19.047 19.000 0.077 0.000 1.081 112 A HN 0.805 nan 8.150 nan 0.000 0.499 113 Y N 0.587 120.835 120.300 -0.087 0.000 2.544 113 Y HA 0.326 4.872 4.550 -0.007 0.000 0.330 113 Y C 0.099 175.714 175.900 -0.475 0.000 1.136 113 Y CA 0.525 58.480 58.100 -0.242 0.000 1.417 113 Y CB 0.340 38.653 38.460 -0.244 0.000 1.229 113 Y HN 0.362 nan 8.280 nan 0.000 0.532 114 V N 7.564 126.960 119.914 -0.864 0.000 2.539 114 V HA 0.134 4.249 4.120 -0.008 0.000 0.292 114 V C -1.016 174.626 176.094 -0.755 0.000 1.045 114 V CA -0.629 61.318 62.300 -0.589 0.000 0.945 114 V CB 0.881 32.512 31.823 -0.319 0.000 0.993 114 V HN 0.562 nan 8.190 nan 0.000 0.464 115 Y N 3.105 123.372 120.300 -0.055 0.000 2.388 115 Y HA 0.474 5.019 4.550 -0.009 0.000 0.328 115 Y C 0.415 176.313 175.900 -0.004 0.000 0.963 115 Y CA -0.998 57.099 58.100 -0.005 0.000 1.240 115 Y CB 1.034 39.525 38.460 0.053 0.000 1.118 115 Y HN 0.504 nan 8.280 nan 0.000 0.484 116 K N 4.516 124.977 120.400 0.101 0.000 2.295 116 K HA 0.187 4.502 4.320 -0.008 0.000 0.270 116 K C -1.743 174.907 176.600 0.083 0.000 1.011 116 K CA -1.418 54.909 56.287 0.066 0.000 0.953 116 K CB 0.535 33.054 32.500 0.032 0.000 0.956 116 K HN 0.362 nan 8.250 nan 0.000 0.477 117 P HA 0.092 nan 4.420 nan 0.000 0.254 117 P C -0.885 176.454 177.300 0.065 0.000 1.494 117 P CA -0.024 63.108 63.100 0.053 0.000 0.961 117 P CB 0.237 31.964 31.700 0.044 0.000 1.493 118 N N 2.665 121.415 118.700 0.082 0.000 3.124 118 N HA 0.034 4.770 4.740 -0.008 0.000 0.284 118 N C 0.387 175.954 175.510 0.097 0.000 1.209 118 N CA 0.124 53.228 53.050 0.090 0.000 1.149 118 N CB -0.502 38.036 38.487 0.086 0.000 1.434 118 N HN 0.282 nan 8.380 nan 0.000 0.529 119 N N -1.808 116.945 118.700 0.088 0.000 2.286 119 N HA 0.034 4.769 4.740 -0.008 0.000 0.245 119 N C 0.564 176.109 175.510 0.058 0.000 1.363 119 N CA -0.260 52.836 53.050 0.075 0.000 0.822 119 N CB -0.237 38.263 38.487 0.021 0.000 1.345 119 N HN -0.157 nan 8.380 nan 0.000 0.494 120 T N 0.048 114.620 114.554 0.030 0.000 2.652 120 T HA -0.131 4.214 4.350 -0.008 0.000 0.267 120 T C 0.647 175.246 174.700 -0.167 0.000 1.039 120 T CA 1.457 63.483 62.100 -0.123 0.000 1.153 120 T CB -0.321 68.394 68.868 -0.255 0.000 0.863 120 T HN 0.402 nan 8.240 nan 0.000 0.428 121 H N 0.813 119.882 119.070 -0.001 0.000 2.538 121 H HA 0.283 4.831 4.556 -0.012 0.000 0.286 121 H C 1.882 177.243 175.328 0.054 0.000 1.035 121 H CA -0.099 55.922 56.048 -0.045 0.000 1.169 121 H CB -0.224 29.370 29.762 -0.280 0.000 1.417 121 H HN 0.575 nan 8.280 nan 0.000 0.567 122 E N 0.787 121.073 120.200 0.143 0.000 2.058 122 E HA -0.195 4.151 4.350 -0.008 0.000 0.194 122 E C 1.732 178.378 176.600 0.077 0.000 0.997 122 E CA 0.856 57.314 56.400 0.096 0.000 0.801 122 E CB 0.389 30.114 29.700 0.042 0.000 0.746 122 E HN 0.267 nan 8.360 nan 0.000 0.450 123 Q N -0.130 119.719 119.800 0.081 0.000 2.050 123 Q HA -0.212 4.123 4.340 -0.008 0.000 0.202 123 Q C 2.152 178.210 176.000 0.097 0.000 0.980 123 Q CA 1.837 57.680 55.803 0.067 0.000 0.840 123 Q CB -0.559 28.215 28.738 0.060 0.000 0.898 123 Q HN 0.458 nan 8.270 nan 0.000 0.424 124 H N 0.598 119.680 119.070 0.020 0.000 2.353 124 H HA -0.084 4.470 4.556 -0.004 0.000 0.298 124 H C 2.023 177.347 175.328 -0.005 0.000 1.103 124 H CA 1.748 57.795 56.048 -0.001 0.000 1.293 124 H CB -0.355 29.396 29.762 -0.019 0.000 1.372 124 H HN 0.136 nan 8.280 nan 0.000 0.501 125 L N -0.401 120.771 121.223 -0.086 0.000 2.093 125 L HA -0.104 4.231 4.340 -0.008 0.000 0.208 125 L C 2.814 179.628 176.870 -0.093 0.000 1.085 125 L CA 1.155 55.903 54.840 -0.153 0.000 0.755 125 L CB -0.329 41.715 42.059 -0.026 0.000 0.904 125 L HN 0.250 nan 8.230 nan 0.000 0.435 126 R N 0.002 120.480 120.500 -0.037 0.000 2.096 126 R HA -0.164 4.171 4.340 -0.008 0.000 0.235 126 R C 2.290 178.556 176.300 -0.056 0.000 1.127 126 R CA 1.045 57.124 56.100 -0.035 0.000 0.968 126 R CB -0.142 30.147 30.300 -0.019 0.000 0.861 126 R HN 0.129 nan 8.270 nan 0.000 0.440 127 K N 0.336 120.708 120.400 -0.046 0.000 2.032 127 K HA -0.038 4.277 4.320 -0.008 0.000 0.209 127 K C 2.101 178.654 176.600 -0.079 0.000 1.048 127 K CA 1.598 57.859 56.287 -0.044 0.000 0.927 127 K CB -0.372 32.136 32.500 0.014 0.000 0.712 127 K HN -0.032 nan 8.250 nan 0.000 0.441 128 S N 0.499 116.122 115.700 -0.128 0.000 2.399 128 S HA -0.149 4.316 4.470 -0.008 0.000 0.231 128 S C 1.850 176.394 174.600 -0.093 0.000 1.022 128 S CA 1.178 59.303 58.200 -0.125 0.000 0.983 128 S CB -0.146 62.941 63.200 -0.187 0.000 0.803 128 S HN 0.410 nan 8.310 nan 0.000 0.480 129 E N 1.217 121.368 120.200 -0.082 0.000 2.150 129 E HA -0.091 4.254 4.350 -0.008 0.000 0.193 129 E C 2.091 178.565 176.600 -0.210 0.000 0.985 129 E CA 0.837 57.200 56.400 -0.063 0.000 0.814 129 E CB -0.189 29.507 29.700 -0.006 0.000 0.752 129 E HN 0.486 nan 8.360 nan 0.000 0.466 130 A N 0.786 123.493 122.820 -0.187 0.000 1.902 130 A HA -0.239 4.076 4.320 -0.008 0.000 0.217 130 A C 2.113 179.567 177.584 -0.217 0.000 1.181 130 A CA 1.687 53.587 52.037 -0.227 0.000 0.623 130 A CB -0.545 18.366 19.000 -0.147 0.000 0.818 130 A HN 0.274 nan 8.150 nan 0.000 0.443 131 Q N -0.138 119.573 119.800 -0.147 0.000 2.050 131 Q HA -0.015 4.320 4.340 -0.008 0.000 0.202 131 Q C 2.073 178.002 176.000 -0.119 0.000 0.980 131 Q CA 2.187 57.924 55.803 -0.110 0.000 0.840 131 Q CB -0.623 28.073 28.738 -0.069 0.000 0.898 131 Q HN 0.546 nan 8.270 nan 0.000 0.424 132 A N 0.399 123.151 122.820 -0.114 0.000 1.972 132 A HA -0.200 4.115 4.320 -0.008 0.000 0.219 132 A C 1.888 179.374 177.584 -0.164 0.000 1.169 132 A CA 1.640 53.646 52.037 -0.050 0.000 0.635 132 A CB -0.405 18.652 19.000 0.095 0.000 0.810 132 A HN 0.386 nan 8.150 nan 0.000 0.446 133 K N -0.386 119.707 120.400 -0.512 0.000 2.062 133 K HA -0.113 4.203 4.320 -0.008 0.000 0.205 133 K C 2.146 178.566 176.600 -0.300 0.000 1.051 133 K CA 1.443 57.285 56.287 -0.741 0.000 0.941 133 K CB -0.139 31.735 32.500 -1.044 0.000 0.719 133 K HN 0.505 nan 8.250 nan 0.000 0.440 134 K N 1.934 122.198 120.400 -0.226 0.000 2.097 134 K HA -0.157 4.159 4.320 -0.008 0.000 0.206 134 K C 1.354 177.910 176.600 -0.074 0.000 1.049 134 K CA 1.487 57.697 56.287 -0.127 0.000 0.933 134 K CB 0.154 32.588 32.500 -0.110 0.000 0.717 134 K HN 0.120 nan 8.250 nan 0.000 0.442 135 E N 0.566 120.730 120.200 -0.060 0.000 2.502 135 E HA -0.005 4.340 4.350 -0.008 0.000 0.194 135 E C -0.573 176.033 176.600 0.009 0.000 1.062 135 E CA 0.036 56.424 56.400 -0.020 0.000 0.867 135 E CB 0.246 29.939 29.700 -0.013 0.000 0.888 135 E HN 0.184 nan 8.360 nan 0.000 0.510 136 K N 0.881 121.293 120.400 0.019 0.000 3.148 136 K HA -0.198 4.117 4.320 -0.008 0.000 0.267 136 K C -0.635 176.027 176.600 0.103 0.000 0.996 136 K CA 0.322 56.661 56.287 0.087 0.000 0.737 136 K CB -1.658 30.877 32.500 0.058 0.000 1.308 136 K HN 0.253 nan 8.250 nan 0.000 0.470 137 L N 1.110 122.408 121.223 0.125 0.000 2.305 137 L HA 0.148 4.483 4.340 -0.008 0.000 0.281 137 L C 1.495 178.340 176.870 -0.042 0.000 1.085 137 L CA -0.340 54.532 54.840 0.053 0.000 0.813 137 L CB 0.713 42.792 42.059 0.034 0.000 1.157 137 L HN 0.353 nan 8.230 nan 0.000 0.436 138 N N 1.898 120.505 118.700 -0.156 0.000 1.758 138 N HA -0.363 4.372 4.740 -0.008 0.000 0.152 138 N C 1.192 176.208 175.510 -0.824 0.000 0.558 138 N CA 2.348 55.096 53.050 -0.504 0.000 1.229 138 N CB -0.713 37.427 38.487 -0.577 0.000 1.337 138 N HN 0.610 nan 8.380 nan 0.000 0.432 139 I N -0.028 119.882 120.570 -1.099 0.000 2.399 139 I HA -0.226 3.939 4.170 -0.008 0.000 0.254 139 I C 1.498 177.243 176.117 -0.619 0.000 1.146 139 I CA 1.546 62.286 61.300 -0.933 0.000 1.412 139 I CB -0.334 37.021 38.000 -1.076 0.000 1.076 139 I HN 0.411 nan 8.210 nan 0.000 0.432 140 W N 0.657 121.846 121.300 -0.185 0.000 3.316 140 W HA 0.115 4.769 4.660 -0.009 0.000 0.327 140 W C 1.607 178.091 176.519 -0.058 0.000 1.232 140 W CA -0.454 56.834 57.345 -0.096 0.000 1.805 140 W CB -0.113 29.292 29.460 -0.092 0.000 1.090 140 W HN 0.013 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.756 115.700 0.094 0.000 2.498 141 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 141 S CA 0.000 58.255 58.200 0.092 0.000 1.107 141 S CB 0.000 63.246 63.200 0.077 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517