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 2b98_1_D DATA FIRST_RESID 3 DATA SEQUENCE KKVGIVDTTF ARVDMASIAI KKLKELSPNI KIIRKTVPGI KDLPVACKKL DATA SEQUENCE LEEEGCDIVM ALGMPGKAEK DKVCAHEASL GLMLAQLMTN KHIIEVFVHE DATA SEQUENCE DEAKDDKELD WLAKRRAEEH AENVYYLLFK PEYLTRMAGK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.636 176.600 0.060 0.000 0.988 3 K CA 0.000 56.321 56.287 0.056 0.000 0.838 3 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 4 K N 1.671 122.086 120.400 0.025 0.000 2.323 4 K HA 0.486 4.794 4.320 -0.020 0.000 0.259 4 K C -1.174 175.439 176.600 0.022 0.000 0.947 4 K CA -0.637 55.666 56.287 0.028 0.000 0.819 4 K CB 1.648 34.159 32.500 0.019 0.000 1.109 4 K HN 0.342 nan 8.250 nan 0.000 0.429 5 V N 2.817 122.750 119.914 0.032 0.000 2.417 5 V HA 0.498 4.606 4.120 -0.020 0.000 0.291 5 V C 0.418 176.526 176.094 0.024 0.000 1.024 5 V CA -0.898 61.420 62.300 0.029 0.000 0.861 5 V CB 1.618 33.466 31.823 0.042 0.000 0.985 5 V HN 0.915 nan 8.190 nan 0.000 0.436 6 G N 4.127 112.939 108.800 0.020 0.000 2.367 6 G HA2 0.719 4.667 3.960 -0.020 0.000 0.314 6 G HA3 0.719 4.667 3.960 -0.020 0.000 0.314 6 G C -0.962 173.950 174.900 0.019 0.000 1.130 6 G CA -0.397 44.714 45.100 0.017 0.000 0.864 6 G HN 0.603 nan 8.290 nan 0.000 0.486 7 I N 1.501 122.082 120.570 0.019 0.000 2.447 7 I HA 0.287 4.445 4.170 -0.020 0.000 0.287 7 I C -0.676 175.454 176.117 0.022 0.000 1.023 7 I CA -0.759 60.554 61.300 0.021 0.000 1.083 7 I CB 2.559 40.571 38.000 0.020 0.000 1.245 7 I HN 0.133 nan 8.210 nan 0.000 0.434 8 V N 5.407 125.337 119.914 0.027 0.000 2.407 8 V HA 0.475 4.583 4.120 -0.020 0.000 0.291 8 V C -0.730 175.388 176.094 0.040 0.000 1.018 8 V CA -0.560 61.758 62.300 0.030 0.000 0.842 8 V CB 1.425 33.266 31.823 0.030 0.000 0.996 8 V HN 0.786 nan 8.190 nan 0.000 0.426 9 D N 2.730 123.151 120.400 0.034 0.000 2.654 9 D HA 0.768 5.395 4.640 -0.020 0.000 0.255 9 D C -0.130 176.189 176.300 0.032 0.000 1.101 9 D CA -0.558 53.465 54.000 0.037 0.000 1.116 9 D CB 1.900 42.719 40.800 0.033 0.000 1.348 9 D HN 0.553 nan 8.370 nan 0.000 0.609 10 T N -4.830 109.747 114.554 0.038 0.000 2.906 10 T HA 0.501 4.839 4.350 -0.020 0.000 0.295 10 T C 0.918 175.655 174.700 0.062 0.000 1.075 10 T CA -0.192 61.938 62.100 0.050 0.000 1.005 10 T CB 1.313 70.214 68.868 0.055 0.000 1.136 10 T HN 0.524 nan 8.240 nan 0.000 0.498 11 T N -0.701 113.896 114.554 0.071 0.000 3.023 11 T HA 0.046 4.384 4.350 -0.020 0.000 0.266 11 T C 1.469 176.210 174.700 0.068 0.000 1.093 11 T CA 0.228 62.361 62.100 0.054 0.000 1.129 11 T CB -0.675 68.217 68.868 0.041 0.000 0.899 11 T HN 0.531 nan 8.240 nan 0.000 0.491 12 F N 3.141 123.069 119.950 -0.037 0.000 2.102 12 F HA 0.335 4.853 4.527 -0.014 0.000 0.298 12 F C 1.592 177.363 175.800 -0.047 0.000 1.105 12 F CA 0.231 58.204 58.000 -0.046 0.000 1.239 12 F CB -0.792 38.170 39.000 -0.064 0.000 0.991 12 F HN 0.264 nan 8.300 nan 0.000 0.474 13 A N 1.060 124.001 122.820 0.202 0.000 2.603 13 A HA -0.074 4.234 4.320 -0.020 0.000 0.235 13 A C 1.095 178.669 177.584 -0.017 0.000 1.035 13 A CA 0.160 52.251 52.037 0.090 0.000 0.755 13 A CB -0.042 18.999 19.000 0.068 0.000 0.954 13 A HN 0.582 nan 8.150 nan 0.000 0.511 14 R N 0.889 121.370 120.500 -0.032 0.000 2.388 14 R HA 0.269 4.597 4.340 -0.020 0.000 0.247 14 R C -0.875 175.417 176.300 -0.013 0.000 0.931 14 R CA 0.153 56.223 56.100 -0.051 0.000 1.082 14 R CB 0.180 30.441 30.300 -0.065 0.000 1.135 14 R HN 0.448 nan 8.270 nan 0.000 0.525 15 V N 0.792 120.709 119.914 0.006 0.000 2.777 15 V HA 0.044 4.152 4.120 -0.020 0.000 0.306 15 V C -1.020 175.085 176.094 0.017 0.000 1.112 15 V CA -1.230 61.080 62.300 0.016 0.000 0.917 15 V CB 2.609 34.449 31.823 0.028 0.000 1.018 15 V HN -0.025 nan 8.190 nan 0.000 0.426 16 D N 4.362 124.770 120.400 0.013 0.000 2.342 16 D HA 0.255 4.883 4.640 -0.020 0.000 0.260 16 D C 0.724 177.031 176.300 0.011 0.000 1.278 16 D CA 0.264 54.271 54.000 0.013 0.000 0.910 16 D CB 1.162 41.967 40.800 0.009 0.000 1.079 16 D HN 0.498 nan 8.370 nan 0.000 0.496 17 M N 2.646 122.256 119.600 0.016 0.000 2.516 17 M HA 0.103 4.571 4.480 -0.020 0.000 0.259 17 M C 2.000 178.306 176.300 0.011 0.000 1.146 17 M CA 0.052 55.360 55.300 0.014 0.000 1.122 17 M CB 0.256 32.874 32.600 0.029 0.000 1.341 17 M HN 0.435 nan 8.290 nan 0.000 0.478 18 A N 0.579 123.408 122.820 0.014 0.000 1.865 18 A HA -0.154 4.154 4.320 -0.020 0.000 0.217 18 A C 2.276 179.863 177.584 0.005 0.000 1.191 18 A CA 2.285 54.330 52.037 0.013 0.000 0.623 18 A CB -0.917 18.092 19.000 0.015 0.000 0.826 18 A HN 0.413 nan 8.150 nan 0.000 0.444 19 S N 0.226 115.927 115.700 0.002 0.000 2.387 19 S HA -0.170 4.288 4.470 -0.020 0.000 0.230 19 S C 1.746 176.340 174.600 -0.011 0.000 1.035 19 S CA 1.668 59.865 58.200 -0.003 0.000 1.014 19 S CB -0.513 62.685 63.200 -0.003 0.000 0.836 19 S HN 0.595 nan 8.310 nan 0.000 0.466 20 I N 1.316 121.877 120.570 -0.014 0.000 2.500 20 I HA 0.020 4.178 4.170 -0.020 0.000 0.252 20 I C 2.584 178.685 176.117 -0.026 0.000 1.142 20 I CA 0.987 62.272 61.300 -0.026 0.000 1.451 20 I CB -1.784 36.193 38.000 -0.039 0.000 1.093 20 I HN 0.192 nan 8.210 nan 0.000 0.430 21 A N 2.788 125.601 122.820 -0.012 0.000 1.858 21 A HA -0.133 4.174 4.320 -0.020 0.000 0.216 21 A C 2.328 179.905 177.584 -0.010 0.000 1.190 21 A CA 1.419 53.453 52.037 -0.005 0.000 0.617 21 A CB -0.619 18.388 19.000 0.012 0.000 0.827 21 A HN 0.279 nan 8.150 nan 0.000 0.443 22 I N 0.191 120.757 120.570 -0.007 0.000 2.087 22 I HA -0.322 3.836 4.170 -0.020 0.000 0.240 22 I C 2.454 178.558 176.117 -0.022 0.000 1.054 22 I CA 2.343 63.638 61.300 -0.008 0.000 1.311 22 I CB -1.435 36.563 38.000 -0.004 0.000 1.024 22 I HN 0.463 nan 8.210 nan 0.000 0.402 23 K N 1.205 121.589 120.400 -0.027 0.000 2.074 23 K HA -0.273 4.035 4.320 -0.020 0.000 0.209 23 K C 2.211 178.776 176.600 -0.059 0.000 1.048 23 K CA 2.120 58.384 56.287 -0.038 0.000 0.926 23 K CB -0.039 32.441 32.500 -0.034 0.000 0.713 23 K HN 0.076 nan 8.250 nan 0.000 0.444 24 K N 0.403 120.765 120.400 -0.063 0.000 2.025 24 K HA -0.109 4.199 4.320 -0.020 0.000 0.207 24 K C 1.962 178.488 176.600 -0.124 0.000 1.049 24 K CA 0.983 57.214 56.287 -0.093 0.000 0.933 24 K CB -0.222 32.229 32.500 -0.082 0.000 0.714 24 K HN 0.037 nan 8.250 nan 0.000 0.438 25 L N 1.538 122.712 121.223 -0.081 0.000 2.042 25 L HA -0.152 4.176 4.340 -0.020 0.000 0.210 25 L C 1.991 178.809 176.870 -0.087 0.000 1.076 25 L CA 1.828 56.628 54.840 -0.067 0.000 0.749 25 L CB -0.734 41.325 42.059 -0.001 0.000 0.893 25 L HN 0.221 nan 8.230 nan 0.000 0.432 26 K N -0.840 119.518 120.400 -0.070 0.000 2.103 26 K HA -0.176 4.132 4.320 -0.020 0.000 0.204 26 K C 1.948 178.486 176.600 -0.104 0.000 1.052 26 K CA 0.911 57.157 56.287 -0.067 0.000 0.945 26 K CB -0.013 32.461 32.500 -0.043 0.000 0.722 26 K HN 0.353 nan 8.250 nan 0.000 0.443 27 E N 1.220 121.348 120.200 -0.121 0.000 2.049 27 E HA -0.218 4.120 4.350 -0.020 0.000 0.198 27 E C 1.946 178.418 176.600 -0.214 0.000 1.007 27 E CA 1.267 57.581 56.400 -0.143 0.000 0.809 27 E CB 0.006 29.623 29.700 -0.137 0.000 0.749 27 E HN 0.199 nan 8.360 nan 0.000 0.450 28 L N -0.496 120.530 121.223 -0.329 0.000 2.179 28 L HA 0.003 4.331 4.340 -0.020 0.000 0.208 28 L C 1.302 177.873 176.870 -0.497 0.000 1.096 28 L CA 0.542 55.030 54.840 -0.587 0.000 0.779 28 L CB 0.331 41.724 42.059 -1.110 0.000 0.922 28 L HN -0.026 nan 8.230 nan 0.000 0.443 29 S N -1.121 114.404 115.700 -0.291 0.000 2.312 29 S HA 0.323 4.781 4.470 -0.020 0.000 0.173 29 S C -2.009 172.533 174.600 -0.097 0.000 1.488 29 S CA -1.223 56.869 58.200 -0.180 0.000 1.239 29 S CB 0.705 63.842 63.200 -0.104 0.000 1.215 29 S HN -0.176 nan 8.310 nan 0.000 0.438 30 P HA -0.083 nan 4.420 nan 0.000 0.217 30 P C 0.427 177.709 177.300 -0.030 0.000 1.148 30 P CA 1.424 64.487 63.100 -0.061 0.000 0.834 30 P CB -0.004 31.660 31.700 -0.060 0.000 0.783 31 N N -1.824 116.864 118.700 -0.019 0.000 2.230 31 N HA 0.142 4.870 4.740 -0.020 0.000 0.202 31 N C 0.432 175.965 175.510 0.038 0.000 1.119 31 N CA -0.288 52.766 53.050 0.007 0.000 0.851 31 N CB -0.117 38.374 38.487 0.006 0.000 0.990 31 N HN 0.135 nan 8.380 nan 0.000 0.497 32 I N 1.233 121.836 120.570 0.055 0.000 2.752 32 I HA -0.065 4.093 4.170 -0.020 0.000 0.287 32 I C -0.194 175.963 176.117 0.068 0.000 1.188 32 I CA 0.060 61.421 61.300 0.103 0.000 1.427 32 I CB 0.495 38.584 38.000 0.148 0.000 1.365 32 I HN -0.065 nan 8.210 nan 0.000 0.585 33 K N 7.510 127.951 120.400 0.069 0.000 2.201 33 K HA 0.519 4.827 4.320 -0.020 0.000 0.278 33 K C -0.947 175.677 176.600 0.040 0.000 1.027 33 K CA -0.190 56.124 56.287 0.045 0.000 0.909 33 K CB 0.963 33.486 32.500 0.040 0.000 1.062 33 K HN 0.329 nan 8.250 nan 0.000 0.465 34 I N 3.959 124.547 120.570 0.029 0.000 2.509 34 I HA 0.414 4.572 4.170 -0.020 0.000 0.293 34 I C -0.662 175.466 176.117 0.019 0.000 1.020 34 I CA -0.791 60.523 61.300 0.024 0.000 1.088 34 I CB 1.494 39.507 38.000 0.020 0.000 1.267 34 I HN 0.491 nan 8.210 nan 0.000 0.430 35 I N 5.575 126.156 120.570 0.018 0.000 2.533 35 I HA 0.409 4.567 4.170 -0.020 0.000 0.290 35 I C -0.196 175.930 176.117 0.014 0.000 1.056 35 I CA -0.561 60.748 61.300 0.014 0.000 1.057 35 I CB 2.363 40.371 38.000 0.013 0.000 1.240 35 I HN 0.496 nan 8.210 nan 0.000 0.423 36 R N 4.782 125.290 120.500 0.013 0.000 2.494 36 R HA 0.528 4.856 4.340 -0.020 0.000 0.305 36 R C -0.807 175.501 176.300 0.012 0.000 0.959 36 R CA -0.769 55.339 56.100 0.013 0.000 0.864 36 R CB 2.554 32.861 30.300 0.012 0.000 1.159 36 R HN 0.486 nan 8.270 nan 0.000 0.446 37 K N 1.517 121.925 120.400 0.014 0.000 2.427 37 K HA 0.389 4.697 4.320 -0.020 0.000 0.252 37 K C -1.417 175.192 176.600 0.015 0.000 0.931 37 K CA -0.458 55.837 56.287 0.013 0.000 0.793 37 K CB 2.208 34.715 32.500 0.012 0.000 1.211 37 K HN 0.434 nan 8.250 nan 0.000 0.426 38 T N 2.535 117.097 114.554 0.015 0.000 2.841 38 T HA 0.460 4.798 4.350 -0.020 0.000 0.283 38 T C -0.836 173.874 174.700 0.016 0.000 1.000 38 T CA -0.740 61.371 62.100 0.017 0.000 0.977 38 T CB 1.316 70.194 68.868 0.017 0.000 0.979 38 T HN 0.431 nan 8.240 nan 0.000 0.446 39 V N 1.726 121.651 119.914 0.018 0.000 2.960 39 V HA 0.612 4.720 4.120 -0.020 0.000 0.315 39 V C -2.340 173.768 176.094 0.022 0.000 1.087 39 V CA -2.610 59.698 62.300 0.014 0.000 0.982 39 V CB 1.688 33.515 31.823 0.007 0.000 1.039 39 V HN 0.416 nan 8.190 nan 0.000 0.437 40 P HA 0.084 nan 4.420 nan 0.000 0.213 40 P C 0.658 177.993 177.300 0.057 0.000 1.170 40 P CA 2.147 65.273 63.100 0.043 0.000 0.902 40 P CB -0.007 31.711 31.700 0.031 0.000 0.789 41 G N -2.599 106.193 108.800 -0.014 0.000 2.733 41 G HA2 0.366 4.314 3.960 -0.020 0.000 0.288 41 G HA3 0.366 4.314 3.960 -0.020 0.000 0.288 41 G C 0.206 175.009 174.900 -0.161 0.000 1.373 41 G CA -0.582 44.446 45.100 -0.120 0.000 0.895 41 G HN 0.081 nan 8.290 nan 0.000 0.479 42 I N -0.315 120.079 120.570 -0.293 0.000 2.335 42 I HA -0.111 4.047 4.170 -0.020 0.000 0.251 42 I C 2.437 178.465 176.117 -0.148 0.000 1.129 42 I CA 1.192 62.330 61.300 -0.270 0.000 1.402 42 I CB 0.153 37.865 38.000 -0.479 0.000 1.069 42 I HN 0.432 nan 8.210 nan 0.000 0.424 43 K N 0.083 120.392 120.400 -0.151 0.000 2.504 43 K HA -0.088 4.220 4.320 -0.020 0.000 0.195 43 K C 0.767 177.336 176.600 -0.053 0.000 1.036 43 K CA 0.752 56.986 56.287 -0.088 0.000 0.984 43 K CB -0.044 32.398 32.500 -0.097 0.000 0.788 43 K HN 0.436 nan 8.250 nan 0.000 0.488 44 D N 0.646 121.015 120.400 -0.051 0.000 2.350 44 D HA 0.022 4.650 4.640 -0.020 0.000 0.213 44 D C 1.764 178.059 176.300 -0.009 0.000 1.031 44 D CA 0.244 54.228 54.000 -0.026 0.000 0.861 44 D CB 0.296 41.082 40.800 -0.024 0.000 0.926 44 D HN 0.132 nan 8.370 nan 0.000 0.520 45 L N 1.046 122.270 121.223 0.001 0.000 2.027 45 L HA -0.090 4.238 4.340 -0.020 0.000 0.206 45 L C -0.413 176.474 176.870 0.029 0.000 1.074 45 L CA 1.371 56.230 54.840 0.031 0.000 0.745 45 L CB -1.521 40.586 42.059 0.080 0.000 0.898 45 L HN -0.011 nan 8.230 nan 0.000 0.433 46 P HA -0.158 nan 4.420 nan 0.000 0.214 46 P C 1.829 179.130 177.300 0.001 0.000 1.163 46 P CA 1.444 64.550 63.100 0.011 0.000 0.889 46 P CB -0.061 31.641 31.700 0.003 0.000 0.790 47 V N -0.528 119.384 119.914 -0.002 0.000 2.427 47 V HA -0.181 3.927 4.120 -0.020 0.000 0.248 47 V C 2.455 178.548 176.094 -0.002 0.000 1.051 47 V CA 1.926 64.223 62.300 -0.005 0.000 1.048 47 V CB -2.085 29.734 31.823 -0.006 0.000 0.666 47 V HN 0.077 nan 8.190 nan 0.000 0.456 48 A N -0.430 122.391 122.820 0.002 0.000 1.898 48 A HA -0.200 4.108 4.320 -0.020 0.000 0.216 48 A C 2.378 179.966 177.584 0.006 0.000 1.181 48 A CA 2.046 54.086 52.037 0.005 0.000 0.620 48 A CB -1.135 17.870 19.000 0.008 0.000 0.819 48 A HN 0.580 nan 8.150 nan 0.000 0.442 49 C N -0.701 118.604 119.300 0.008 0.000 2.413 49 C HA -0.090 4.358 4.460 -0.020 0.000 0.276 49 C C 2.706 177.696 174.990 -0.000 0.000 1.236 49 C CA 1.443 60.465 59.018 0.006 0.000 1.735 49 C CB -1.003 26.741 27.740 0.006 0.000 2.031 49 C HN 0.726 nan 8.230 nan 0.000 0.474 50 K N 0.947 121.345 120.400 -0.004 0.000 2.026 50 K HA -0.179 4.129 4.320 -0.020 0.000 0.208 50 K C 2.072 178.669 176.600 -0.006 0.000 1.048 50 K CA 1.479 57.761 56.287 -0.008 0.000 0.929 50 K CB -0.134 32.359 32.500 -0.011 0.000 0.713 50 K HN 0.438 nan 8.250 nan 0.000 0.439 51 K N 0.253 120.651 120.400 -0.004 0.000 2.063 51 K HA -0.172 4.136 4.320 -0.020 0.000 0.208 51 K C 2.032 178.631 176.600 -0.001 0.000 1.048 51 K CA 1.289 57.574 56.287 -0.003 0.000 0.928 51 K CB -0.150 32.349 32.500 -0.001 0.000 0.713 51 K HN 0.050 nan 8.250 nan 0.000 0.442 52 L N 0.854 122.078 121.223 0.001 0.000 2.083 52 L HA -0.127 4.201 4.340 -0.020 0.000 0.209 52 L C 1.968 178.839 176.870 0.001 0.000 1.083 52 L CA 1.496 56.338 54.840 0.003 0.000 0.752 52 L CB -0.410 41.652 42.059 0.006 0.000 0.899 52 L HN 0.157 nan 8.230 nan 0.000 0.433 53 L N -1.502 119.720 121.223 -0.001 0.000 2.156 53 L HA -0.137 4.191 4.340 -0.020 0.000 0.208 53 L C 2.056 178.923 176.870 -0.006 0.000 1.095 53 L CA 1.032 55.869 54.840 -0.004 0.000 0.770 53 L CB -0.255 41.799 42.059 -0.009 0.000 0.914 53 L HN 0.285 nan 8.230 nan 0.000 0.439 54 E N -0.785 119.411 120.200 -0.006 0.000 2.431 54 E HA -0.022 4.316 4.350 -0.020 0.000 0.200 54 E C 1.143 177.740 176.600 -0.004 0.000 0.995 54 E CA 0.247 56.643 56.400 -0.007 0.000 0.915 54 E CB 0.511 30.206 29.700 -0.008 0.000 0.930 54 E HN 0.501 nan 8.360 nan 0.000 0.496 55 E N -0.116 120.082 120.200 -0.003 0.000 2.536 55 E HA 0.048 4.386 4.350 -0.020 0.000 0.220 55 E C 0.591 177.191 176.600 0.001 0.000 0.876 55 E CA 0.137 56.536 56.400 -0.001 0.000 1.190 55 E CB 0.764 30.463 29.700 -0.001 0.000 1.191 55 E HN -0.048 nan 8.360 nan 0.000 0.557 56 E N 0.081 120.282 120.200 0.002 0.000 2.624 56 E HA 0.163 4.501 4.350 -0.020 0.000 0.210 56 E C 0.775 177.378 176.600 0.004 0.000 0.997 56 E CA 0.240 56.642 56.400 0.004 0.000 0.999 56 E CB 1.098 30.801 29.700 0.005 0.000 1.040 56 E HN 0.322 nan 8.360 nan 0.000 0.469 57 G N 1.329 110.130 108.800 0.002 0.000 2.166 57 G HA2 -0.340 3.608 3.960 -0.020 0.000 0.260 57 G HA3 -0.340 3.608 3.960 -0.020 0.000 0.260 57 G C 0.541 175.442 174.900 0.002 0.000 0.986 57 G CA 0.391 45.492 45.100 0.002 0.000 0.683 57 G HN 0.360 nan 8.290 nan 0.000 0.527 58 C N 1.258 120.559 119.300 0.002 0.000 2.648 58 C HA 0.280 4.728 4.460 -0.020 0.000 0.415 58 C C 1.693 176.682 174.990 -0.001 0.000 1.366 58 C CA -0.010 59.010 59.018 0.004 0.000 1.756 58 C CB 0.425 28.169 27.740 0.007 0.000 2.549 58 C HN 0.506 nan 8.230 nan 0.000 0.597 59 D N 1.130 121.527 120.400 -0.005 0.000 2.277 59 D HA 0.114 4.742 4.640 -0.020 0.000 0.208 59 D C 0.407 176.707 176.300 -0.001 0.000 0.962 59 D CA 1.239 55.230 54.000 -0.015 0.000 0.865 59 D CB 0.514 41.290 40.800 -0.040 0.000 0.939 59 D HN 0.633 nan 8.370 nan 0.000 0.510 60 I N -0.275 120.300 120.570 0.008 0.000 2.947 60 I HA 0.167 4.325 4.170 -0.020 0.000 0.301 60 I C -1.967 174.164 176.117 0.023 0.000 1.453 60 I CA -0.665 60.651 61.300 0.027 0.000 0.984 60 I CB 2.425 40.441 38.000 0.027 0.000 1.333 60 I HN -0.410 nan 8.210 nan 0.000 0.475 61 V N 5.930 125.861 119.914 0.027 0.000 2.789 61 V HA 0.519 4.627 4.120 -0.020 0.000 0.311 61 V C -0.463 175.640 176.094 0.015 0.000 1.073 61 V CA -0.611 61.700 62.300 0.018 0.000 0.921 61 V CB 2.094 33.924 31.823 0.012 0.000 1.009 61 V HN 0.600 nan 8.190 nan 0.000 0.426 62 M N 3.557 123.164 119.600 0.012 0.000 2.129 62 M HA 0.664 5.132 4.480 -0.020 0.000 0.348 62 M C -0.116 176.187 176.300 0.005 0.000 1.116 62 M CA -0.430 54.870 55.300 -0.000 0.000 1.022 62 M CB 1.714 34.320 32.600 0.010 0.000 1.599 62 M HN 0.707 nan 8.290 nan 0.000 0.449 63 A N 5.908 128.721 122.820 -0.011 0.000 2.253 63 A HA 0.696 5.004 4.320 -0.020 0.000 0.316 63 A C -0.586 177.071 177.584 0.121 0.000 1.327 63 A CA -0.655 51.410 52.037 0.047 0.000 0.917 63 A CB 0.110 19.131 19.000 0.034 0.000 1.162 63 A HN 0.915 nan 8.150 nan 0.000 0.535 64 L N 3.133 124.435 121.223 0.132 0.000 2.265 64 L HA 0.733 5.061 4.340 -0.020 0.000 0.289 64 L C 0.587 177.540 176.870 0.138 0.000 1.033 64 L CA -0.369 54.557 54.840 0.143 0.000 0.814 64 L CB 1.508 43.611 42.059 0.075 0.000 1.203 64 L HN 0.727 nan 8.230 nan 0.000 0.423 65 G N 3.336 112.226 108.800 0.150 0.000 2.660 65 G HA2 0.755 4.703 3.960 -0.020 0.000 0.294 65 G HA3 0.755 4.703 3.960 -0.020 0.000 0.294 65 G C -1.160 173.629 174.900 -0.184 0.000 1.369 65 G CA -0.575 44.423 45.100 -0.170 0.000 0.912 65 G HN 0.426 nan 8.290 nan 0.000 0.479 66 M N 1.883 121.370 119.600 -0.189 0.000 1.996 66 M HA 0.250 4.718 4.480 -0.020 0.000 0.268 66 M C -2.691 173.531 176.300 -0.131 0.000 0.888 66 M CA -1.413 53.822 55.300 -0.109 0.000 0.939 66 M CB 2.532 35.148 32.600 0.026 0.000 1.736 66 M HN 0.200 nan 8.290 nan 0.000 0.407 67 P HA 0.088 nan 4.420 nan 0.000 0.267 67 P C 0.370 177.635 177.300 -0.059 0.000 1.200 67 P CA 0.095 62.998 63.100 -0.327 0.000 0.772 67 P CB 0.610 31.915 31.700 -0.658 0.000 0.855 68 G N 1.862 110.696 108.800 0.058 0.000 2.570 68 G HA2 0.030 3.978 3.960 -0.020 0.000 0.276 68 G HA3 0.030 3.978 3.960 -0.020 0.000 0.276 68 G C 0.595 175.547 174.900 0.086 0.000 1.346 68 G CA -0.413 44.764 45.100 0.129 0.000 1.034 68 G HN 0.406 nan 8.290 nan 0.000 0.512 69 K N -0.188 120.264 120.400 0.086 0.000 2.262 69 K HA 0.217 4.525 4.320 -0.020 0.000 0.200 69 K C 1.533 178.176 176.600 0.072 0.000 1.049 69 K CA 0.483 56.819 56.287 0.081 0.000 0.979 69 K CB 0.076 32.615 32.500 0.064 0.000 0.773 69 K HN 0.452 nan 8.250 nan 0.000 0.474 70 A N 2.285 125.142 122.820 0.062 0.000 2.409 70 A HA -0.064 4.244 4.320 -0.020 0.000 0.246 70 A C 1.355 178.969 177.584 0.049 0.000 1.099 70 A CA 0.083 52.150 52.037 0.050 0.000 0.789 70 A CB 0.200 19.227 19.000 0.045 0.000 1.053 70 A HN 0.416 nan 8.150 nan 0.000 0.503 71 E N 0.354 120.578 120.200 0.040 0.000 2.106 71 E HA -0.238 4.100 4.350 -0.020 0.000 0.192 71 E C 1.667 178.289 176.600 0.035 0.000 0.984 71 E CA 1.479 57.901 56.400 0.037 0.000 0.806 71 E CB -0.211 29.507 29.700 0.031 0.000 0.750 71 E HN 0.707 nan 8.360 nan 0.000 0.458 72 K N 0.667 121.084 120.400 0.028 0.000 2.148 72 K HA -0.152 4.156 4.320 -0.020 0.000 0.204 72 K C 1.347 177.950 176.600 0.004 0.000 1.050 72 K CA 1.667 57.964 56.287 0.017 0.000 0.942 72 K CB 0.081 32.589 32.500 0.014 0.000 0.724 72 K HN 0.136 nan 8.250 nan 0.000 0.446 73 D N 0.749 121.152 120.400 0.006 0.000 2.183 73 D HA -0.109 4.519 4.640 -0.020 0.000 0.203 73 D C 1.530 177.820 176.300 -0.017 0.000 0.969 73 D CA 0.978 54.960 54.000 -0.030 0.000 0.842 73 D CB 0.073 40.868 40.800 -0.008 0.000 0.957 73 D HN 0.274 nan 8.370 nan 0.000 0.484 74 K N 0.517 120.944 120.400 0.045 0.000 2.148 74 K HA -0.025 4.283 4.320 -0.020 0.000 0.204 74 K C 2.150 178.813 176.600 0.105 0.000 1.050 74 K CA 0.421 56.767 56.287 0.097 0.000 0.942 74 K CB 0.172 32.734 32.500 0.103 0.000 0.724 74 K HN 0.002 nan 8.250 nan 0.000 0.446 75 V N 0.907 120.867 119.914 0.077 0.000 2.379 75 V HA -0.262 3.846 4.120 -0.020 0.000 0.245 75 V C 2.414 178.553 176.094 0.073 0.000 1.044 75 V CA 1.332 63.693 62.300 0.102 0.000 1.036 75 V CB -0.402 31.461 31.823 0.066 0.000 0.664 75 V HN 0.404 nan 8.190 nan 0.000 0.453 76 C N 0.478 119.779 119.300 0.003 0.000 2.393 76 C HA -0.184 4.264 4.460 -0.020 0.000 0.276 76 C C 3.133 178.093 174.990 -0.050 0.000 1.215 76 C CA 1.165 60.149 59.018 -0.057 0.000 1.743 76 C CB -1.308 26.350 27.740 -0.137 0.000 2.044 76 C HN 0.632 nan 8.230 nan 0.000 0.464 77 A N -0.459 122.333 122.820 -0.047 0.000 1.933 77 A HA -0.247 4.061 4.320 -0.020 0.000 0.218 77 A C 1.913 179.627 177.584 0.217 0.000 1.175 77 A CA 2.316 54.351 52.037 -0.003 0.000 0.628 77 A CB -0.967 17.992 19.000 -0.067 0.000 0.814 77 A HN 0.778 nan 8.150 nan 0.000 0.444 78 H N -0.029 119.098 119.070 0.096 0.000 2.353 78 H HA -0.069 4.484 4.556 -0.004 0.000 0.300 78 H C 1.867 177.237 175.328 0.070 0.000 1.090 78 H CA 2.074 58.179 56.048 0.096 0.000 1.327 78 H CB -0.264 29.538 29.762 0.068 0.000 1.383 78 H HN 0.609 nan 8.280 nan 0.000 0.508 79 E N -0.285 119.867 120.200 -0.080 0.000 2.058 79 E HA -0.155 4.183 4.350 -0.020 0.000 0.194 79 E C 2.353 178.913 176.600 -0.067 0.000 0.997 79 E CA 1.186 57.500 56.400 -0.143 0.000 0.801 79 E CB -0.198 29.455 29.700 -0.078 0.000 0.746 79 E HN 0.597 nan 8.360 nan 0.000 0.450 80 A N 0.395 123.226 122.820 0.018 0.000 1.930 80 A HA -0.154 4.154 4.320 -0.020 0.000 0.217 80 A C 2.300 179.970 177.584 0.143 0.000 1.175 80 A CA 1.472 53.559 52.037 0.085 0.000 0.627 80 A CB -0.456 18.606 19.000 0.102 0.000 0.815 80 A HN 0.125 nan 8.150 nan 0.000 0.443 81 S N -0.034 115.785 115.700 0.198 0.000 2.359 81 S HA -0.173 4.285 4.470 -0.020 0.000 0.223 81 S C 1.843 176.445 174.600 0.004 0.000 1.039 81 S CA 1.738 59.991 58.200 0.089 0.000 1.042 81 S CB -0.509 62.786 63.200 0.158 0.000 0.915 81 S HN 0.519 nan 8.310 nan 0.000 0.439 82 L N 0.803 122.003 121.223 -0.037 0.000 2.046 82 L HA -0.073 4.255 4.340 -0.020 0.000 0.208 82 L C 2.765 179.605 176.870 -0.050 0.000 1.077 82 L CA 1.193 55.991 54.840 -0.070 0.000 0.747 82 L CB -1.110 40.853 42.059 -0.160 0.000 0.896 82 L HN 0.422 nan 8.230 nan 0.000 0.432 83 G N 0.274 109.050 108.800 -0.040 0.000 2.446 83 G HA2 -0.241 3.707 3.960 -0.020 0.000 0.217 83 G HA3 -0.241 3.707 3.960 -0.020 0.000 0.217 83 G C 1.615 176.502 174.900 -0.021 0.000 1.168 83 G CA 0.792 45.876 45.100 -0.027 0.000 0.771 83 G HN 0.247 nan 8.290 nan 0.000 0.551 84 L N -0.519 120.694 121.223 -0.016 0.000 2.046 84 L HA -0.057 4.271 4.340 -0.020 0.000 0.208 84 L C 3.044 179.887 176.870 -0.045 0.000 1.077 84 L CA 1.099 55.919 54.840 -0.032 0.000 0.747 84 L CB -0.350 41.673 42.059 -0.060 0.000 0.896 84 L HN 0.230 nan 8.230 nan 0.000 0.432 85 M N -0.609 118.964 119.600 -0.045 0.000 2.086 85 M HA -0.244 4.224 4.480 -0.020 0.000 0.261 85 M C 2.316 178.589 176.300 -0.044 0.000 1.067 85 M CA 1.846 57.119 55.300 -0.044 0.000 1.116 85 M CB -0.174 32.406 32.600 -0.032 0.000 1.348 85 M HN 0.191 nan 8.290 nan 0.000 0.407 86 L N -0.605 120.596 121.223 -0.038 0.000 2.046 86 L HA -0.192 4.136 4.340 -0.020 0.000 0.208 86 L C 2.645 179.493 176.870 -0.037 0.000 1.077 86 L CA 1.350 56.169 54.840 -0.036 0.000 0.747 86 L CB -0.620 41.420 42.059 -0.032 0.000 0.896 86 L HN 0.308 nan 8.230 nan 0.000 0.432 87 A N -0.818 121.981 122.820 -0.034 0.000 1.940 87 A HA -0.286 4.022 4.320 -0.020 0.000 0.219 87 A C 2.182 179.741 177.584 -0.042 0.000 1.176 87 A CA 1.801 53.818 52.037 -0.032 0.000 0.631 87 A CB -0.465 18.520 19.000 -0.025 0.000 0.814 87 A HN 0.516 nan 8.150 nan 0.000 0.446 88 Q N -0.525 119.242 119.800 -0.055 0.000 2.079 88 Q HA -0.044 4.284 4.340 -0.020 0.000 0.200 88 Q C 2.034 177.982 176.000 -0.087 0.000 0.974 88 Q CA 1.423 57.177 55.803 -0.082 0.000 0.840 88 Q CB -0.304 28.370 28.738 -0.107 0.000 0.898 88 Q HN 0.698 nan 8.270 nan 0.000 0.430 89 L N -0.207 120.974 121.223 -0.070 0.000 2.201 89 L HA -0.142 4.186 4.340 -0.020 0.000 0.212 89 L C 2.330 179.170 176.870 -0.050 0.000 1.105 89 L CA 0.806 55.609 54.840 -0.062 0.000 0.775 89 L CB -0.325 41.705 42.059 -0.049 0.000 0.913 89 L HN 0.323 nan 8.230 nan 0.000 0.440 90 M N -0.638 118.936 119.600 -0.043 0.000 2.200 90 M HA -0.031 4.437 4.480 -0.020 0.000 0.265 90 M C 0.847 177.126 176.300 -0.035 0.000 1.066 90 M CA 1.090 56.370 55.300 -0.034 0.000 1.127 90 M CB -0.332 32.251 32.600 -0.028 0.000 1.379 90 M HN 0.283 nan 8.290 nan 0.000 0.420 91 T N -1.672 112.858 114.554 -0.041 0.000 2.756 91 T HA 0.294 4.632 4.350 -0.020 0.000 0.290 91 T C -0.179 174.487 174.700 -0.057 0.000 0.985 91 T CA -0.735 61.341 62.100 -0.040 0.000 0.955 91 T CB 0.358 69.205 68.868 -0.034 0.000 0.930 91 T HN 0.187 nan 8.240 nan 0.000 0.451 92 N N 3.293 121.961 118.700 -0.055 0.000 3.117 92 N HA 0.060 4.788 4.740 -0.020 0.000 0.323 92 N C -0.392 175.067 175.510 -0.084 0.000 1.245 92 N CA 0.076 53.082 53.050 -0.074 0.000 1.191 92 N CB 0.061 38.516 38.487 -0.054 0.000 1.451 92 N HN 0.481 nan 8.380 nan 0.000 0.555 93 K N 0.206 120.545 120.400 -0.102 0.000 2.469 93 K HA 0.305 4.613 4.320 -0.020 0.000 0.254 93 K C -0.919 175.611 176.600 -0.117 0.000 0.939 93 K CA -0.796 55.445 56.287 -0.076 0.000 0.812 93 K CB 1.961 34.444 32.500 -0.027 0.000 1.301 93 K HN 0.191 nan 8.250 nan 0.000 0.433 94 H N 2.006 121.061 119.070 -0.025 0.000 2.652 94 H HA 0.259 4.805 4.556 -0.017 0.000 0.349 94 H C -0.297 175.014 175.328 -0.029 0.000 1.099 94 H CA 0.419 56.452 56.048 -0.025 0.000 1.417 94 H CB 0.749 30.500 29.762 -0.019 0.000 1.457 94 H HN 0.344 nan 8.280 nan 0.000 0.568 95 I N 4.978 125.596 120.570 0.080 0.000 2.439 95 I HA 0.082 4.240 4.170 -0.020 0.000 0.283 95 I C -0.286 175.835 176.117 0.007 0.000 1.023 95 I CA -0.703 60.611 61.300 0.024 0.000 1.100 95 I CB 1.506 39.494 38.000 -0.020 0.000 1.238 95 I HN 0.245 nan 8.210 nan 0.000 0.445 96 I N 5.636 126.200 120.570 -0.010 0.000 2.379 96 I HA 0.130 4.288 4.170 -0.020 0.000 0.290 96 I C 0.686 176.683 176.117 -0.200 0.000 1.063 96 I CA -0.021 61.235 61.300 -0.072 0.000 1.351 96 I CB 0.518 38.503 38.000 -0.026 0.000 1.410 96 I HN 0.692 nan 8.210 nan 0.000 0.505 97 E N 6.456 126.474 120.200 -0.304 0.000 2.129 97 E HA 0.269 4.607 4.350 -0.020 0.000 0.283 97 E C -1.068 175.201 176.600 -0.551 0.000 1.080 97 E CA -0.312 55.781 56.400 -0.512 0.000 0.867 97 E CB 0.876 30.165 29.700 -0.684 0.000 1.056 97 E HN 0.411 nan 8.360 nan 0.000 0.404 98 V N 7.636 127.340 119.914 -0.350 0.000 2.220 98 V HA 0.252 4.360 4.120 -0.020 0.000 0.265 98 V C -0.454 175.779 176.094 0.231 0.000 1.078 98 V CA -0.360 61.813 62.300 -0.211 0.000 0.872 98 V CB -0.522 31.220 31.823 -0.136 0.000 1.121 98 V HN 0.610 nan 8.190 nan 0.000 0.460 99 F N 2.252 122.182 119.950 -0.032 0.000 2.361 99 F HA 0.504 5.015 4.527 -0.025 0.000 0.364 99 F C 0.066 175.939 175.800 0.123 0.000 1.117 99 F CA -1.068 56.946 58.000 0.023 0.000 1.071 99 F CB 2.022 41.043 39.000 0.034 0.000 1.188 99 F HN 0.130 nan 8.300 nan 0.000 0.464 100 V N 3.881 123.944 119.914 0.248 0.000 2.313 100 V HA 0.175 4.283 4.120 -0.020 0.000 0.278 100 V C -0.246 175.958 176.094 0.184 0.000 1.017 100 V CA -0.845 61.596 62.300 0.235 0.000 0.823 100 V CB 0.521 32.437 31.823 0.156 0.000 1.010 100 V HN 0.568 nan 8.190 nan 0.000 0.443 101 H N 2.205 121.329 119.070 0.091 0.000 2.732 101 H HA 0.159 4.702 4.556 -0.022 0.000 0.351 101 H C 1.208 176.576 175.328 0.067 0.000 1.090 101 H CA -0.051 56.037 56.048 0.067 0.000 1.431 101 H CB 0.844 30.647 29.762 0.068 0.000 1.447 101 H HN 0.627 nan 8.280 nan 0.000 0.582 102 E N 1.613 121.903 120.200 0.150 0.000 2.085 102 E HA -0.231 4.107 4.350 -0.020 0.000 0.194 102 E C 1.051 177.720 176.600 0.115 0.000 0.994 102 E CA 1.327 57.793 56.400 0.111 0.000 0.801 102 E CB 0.093 29.841 29.700 0.080 0.000 0.743 102 E HN 0.664 nan 8.360 nan 0.000 0.453 103 D N 0.768 121.249 120.400 0.136 0.000 2.218 103 D HA -0.212 4.416 4.640 -0.020 0.000 0.194 103 D C 1.349 177.703 176.300 0.090 0.000 1.007 103 D CA 1.324 55.388 54.000 0.108 0.000 0.879 103 D CB -0.130 40.741 40.800 0.118 0.000 0.918 103 D HN 0.275 nan 8.370 nan 0.000 0.449 104 E N -0.719 119.550 120.200 0.114 0.000 2.482 104 E HA 0.184 4.522 4.350 -0.020 0.000 0.196 104 E C 0.164 176.823 176.600 0.099 0.000 1.047 104 E CA 0.138 56.597 56.400 0.098 0.000 0.869 104 E CB 0.357 30.130 29.700 0.121 0.000 0.836 104 E HN 0.195 nan 8.360 nan 0.000 0.520 105 A N 0.441 123.319 122.820 0.096 0.000 2.380 105 A HA 0.366 4.674 4.320 -0.020 0.000 0.315 105 A C 0.412 178.035 177.584 0.065 0.000 1.101 105 A CA -0.730 51.362 52.037 0.091 0.000 0.771 105 A CB 1.180 20.245 19.000 0.107 0.000 1.287 105 A HN -0.148 nan 8.150 nan 0.000 0.436 106 K N 0.386 120.817 120.400 0.052 0.000 2.314 106 K HA 0.110 4.418 4.320 -0.020 0.000 0.198 106 K C -0.437 176.180 176.600 0.030 0.000 1.045 106 K CA 1.312 57.619 56.287 0.034 0.000 0.988 106 K CB -0.090 32.422 32.500 0.021 0.000 0.783 106 K HN 0.919 nan 8.250 nan 0.000 0.484 107 D N -2.091 118.330 120.400 0.035 0.000 2.665 107 D HA 0.132 4.760 4.640 -0.020 0.000 0.287 107 D C -0.096 176.229 176.300 0.042 0.000 1.266 107 D CA -0.667 53.352 54.000 0.030 0.000 0.830 107 D CB 0.166 40.977 40.800 0.018 0.000 1.356 107 D HN -0.372 nan 8.370 nan 0.000 0.437 108 D N -0.569 119.852 120.400 0.034 0.000 2.104 108 D HA -0.190 4.438 4.640 -0.020 0.000 0.194 108 D C 1.708 178.041 176.300 0.055 0.000 0.994 108 D CA 1.723 55.746 54.000 0.038 0.000 0.830 108 D CB 0.066 40.880 40.800 0.024 0.000 0.959 108 D HN 0.511 nan 8.370 nan 0.000 0.452 109 K N 0.938 121.367 120.400 0.049 0.000 2.057 109 K HA -0.185 4.123 4.320 -0.020 0.000 0.206 109 K C 1.963 178.625 176.600 0.103 0.000 1.050 109 K CA 1.333 57.657 56.287 0.062 0.000 0.935 109 K CB -0.123 32.397 32.500 0.033 0.000 0.715 109 K HN 0.121 nan 8.250 nan 0.000 0.439 110 E N 0.832 121.083 120.200 0.085 0.000 2.110 110 E HA -0.153 4.185 4.350 -0.020 0.000 0.193 110 E C 2.183 178.911 176.600 0.214 0.000 0.988 110 E CA 0.661 57.138 56.400 0.127 0.000 0.804 110 E CB -0.002 29.739 29.700 0.069 0.000 0.745 110 E HN 0.365 nan 8.360 nan 0.000 0.458 111 L N 1.257 122.568 121.223 0.147 0.000 2.046 111 L HA -0.196 4.132 4.340 -0.020 0.000 0.208 111 L C 2.371 179.322 176.870 0.135 0.000 1.077 111 L CA 1.881 56.802 54.840 0.134 0.000 0.747 111 L CB -0.576 41.537 42.059 0.090 0.000 0.896 111 L HN 0.328 nan 8.230 nan 0.000 0.432 112 D N -0.691 119.787 120.400 0.130 0.000 2.092 112 D HA -0.306 4.322 4.640 -0.020 0.000 0.193 112 D C 2.008 178.396 176.300 0.146 0.000 0.994 112 D CA 1.730 55.798 54.000 0.114 0.000 0.828 112 D CB -0.325 40.536 40.800 0.102 0.000 0.963 112 D HN 0.507 nan 8.370 nan 0.000 0.450 113 W N 1.759 123.074 121.300 0.025 0.000 2.355 113 W HA -0.144 4.504 4.660 -0.019 0.000 0.309 113 W C 2.355 178.895 176.519 0.035 0.000 1.206 113 W CA 1.141 58.502 57.345 0.026 0.000 1.284 113 W CB -0.581 28.892 29.460 0.022 0.000 1.145 113 W HN -0.016 nan 8.180 nan 0.000 0.502 114 L N 0.872 122.263 121.223 0.280 0.000 2.017 114 L HA -0.166 4.162 4.340 -0.020 0.000 0.208 114 L C 2.301 179.143 176.870 -0.048 0.000 1.073 114 L CA 2.390 57.295 54.840 0.108 0.000 0.745 114 L CB -1.387 40.827 42.059 0.258 0.000 0.894 114 L HN 0.157 nan 8.230 nan 0.000 0.432 115 A N -0.039 122.791 122.820 0.017 0.000 1.902 115 A HA -0.250 4.058 4.320 -0.020 0.000 0.217 115 A C 2.253 179.815 177.584 -0.038 0.000 1.181 115 A CA 1.866 53.914 52.037 0.019 0.000 0.623 115 A CB -0.381 18.647 19.000 0.046 0.000 0.818 115 A HN 0.451 nan 8.150 nan 0.000 0.443 116 K N -1.078 119.266 120.400 -0.093 0.000 2.057 116 K HA -0.118 4.190 4.320 -0.020 0.000 0.206 116 K C 2.328 178.797 176.600 -0.218 0.000 1.050 116 K CA 1.457 57.666 56.287 -0.131 0.000 0.935 116 K CB -0.107 32.318 32.500 -0.124 0.000 0.715 116 K HN 0.291 nan 8.250 nan 0.000 0.439 117 R N 1.459 121.714 120.500 -0.408 0.000 2.092 117 R HA -0.084 4.244 4.340 -0.020 0.000 0.231 117 R C 2.057 178.220 176.300 -0.229 0.000 1.119 117 R CA 1.492 57.317 56.100 -0.458 0.000 0.970 117 R CB -0.172 29.576 30.300 -0.920 0.000 0.864 117 R HN 0.128 nan 8.270 nan 0.000 0.440 118 R N -0.413 120.006 120.500 -0.135 0.000 2.075 118 R HA -0.001 4.327 4.340 -0.020 0.000 0.232 118 R C 1.930 178.286 176.300 0.093 0.000 1.126 118 R CA 1.559 57.664 56.100 0.008 0.000 0.963 118 R CB -0.473 29.884 30.300 0.095 0.000 0.858 118 R HN 0.211 nan 8.270 nan 0.000 0.435 119 A N 0.800 123.651 122.820 0.051 0.000 1.933 119 A HA -0.174 4.134 4.320 -0.020 0.000 0.218 119 A C 2.036 179.641 177.584 0.035 0.000 1.175 119 A CA 1.594 53.670 52.037 0.065 0.000 0.628 119 A CB -0.514 18.502 19.000 0.026 0.000 0.814 119 A HN 0.601 nan 8.150 nan 0.000 0.444 120 E N -0.427 119.757 120.200 -0.027 0.000 2.077 120 E HA -0.199 4.139 4.350 -0.020 0.000 0.193 120 E C 1.985 178.562 176.600 -0.037 0.000 0.989 120 E CA 1.355 57.727 56.400 -0.047 0.000 0.800 120 E CB -0.062 29.584 29.700 -0.090 0.000 0.746 120 E HN 0.757 nan 8.360 nan 0.000 0.452 121 E N -0.656 119.516 120.200 -0.048 0.000 2.072 121 E HA -0.159 4.179 4.350 -0.020 0.000 0.190 121 E C 2.125 178.681 176.600 -0.072 0.000 0.982 121 E CA 0.724 57.080 56.400 -0.074 0.000 0.803 121 E CB -0.020 29.605 29.700 -0.126 0.000 0.755 121 E HN 0.359 nan 8.360 nan 0.000 0.453 122 H N -0.088 118.983 119.070 0.001 0.000 2.423 122 H HA -0.006 4.539 4.556 -0.019 0.000 0.297 122 H C 2.092 177.420 175.328 0.001 0.000 1.075 122 H CA 1.229 57.283 56.048 0.009 0.000 1.342 122 H CB -0.044 29.723 29.762 0.008 0.000 1.395 122 H HN 0.184 nan 8.280 nan 0.000 0.530 123 A N 1.298 124.176 122.820 0.097 0.000 1.908 123 A HA -0.184 4.124 4.320 -0.020 0.000 0.218 123 A C 2.319 179.899 177.584 -0.006 0.000 1.181 123 A CA 1.554 53.613 52.037 0.037 0.000 0.627 123 A CB -0.328 18.674 19.000 0.002 0.000 0.818 123 A HN 0.425 nan 8.150 nan 0.000 0.445 124 E N -0.167 120.002 120.200 -0.053 0.000 2.077 124 E HA -0.208 4.130 4.350 -0.020 0.000 0.193 124 E C 1.887 178.374 176.600 -0.188 0.000 0.989 124 E CA 1.418 57.716 56.400 -0.170 0.000 0.800 124 E CB -0.352 29.278 29.700 -0.116 0.000 0.746 124 E HN 0.769 nan 8.360 nan 0.000 0.452 125 N N 0.209 118.918 118.700 0.015 0.000 2.120 125 N HA -0.142 4.586 4.740 -0.020 0.000 0.188 125 N C 2.013 177.572 175.510 0.082 0.000 1.024 125 N CA 0.927 54.050 53.050 0.122 0.000 0.852 125 N CB 0.044 38.603 38.487 0.121 0.000 1.003 125 N HN -0.070 nan 8.380 nan 0.000 0.424 126 V N 0.923 120.875 119.914 0.064 0.000 2.324 126 V HA -0.289 3.819 4.120 -0.020 0.000 0.250 126 V C 1.972 178.110 176.094 0.073 0.000 1.060 126 V CA 1.723 64.055 62.300 0.053 0.000 1.042 126 V CB -0.762 31.098 31.823 0.062 0.000 0.650 126 V HN 0.398 nan 8.190 nan 0.000 0.450 127 Y N 0.105 120.370 120.300 -0.060 0.000 2.128 127 Y HA -0.279 4.259 4.550 -0.020 0.000 0.284 127 Y C 2.397 178.344 175.900 0.079 0.000 1.154 127 Y CA 1.685 59.772 58.100 -0.021 0.000 1.149 127 Y CB -0.605 37.733 38.460 -0.204 0.000 0.976 127 Y HN 0.310 nan 8.280 nan 0.000 0.505 128 Y N -0.065 120.188 120.300 -0.079 0.000 2.224 128 Y HA -0.188 4.349 4.550 -0.021 0.000 0.289 128 Y C 2.505 178.337 175.900 -0.112 0.000 1.146 128 Y CA 1.181 59.196 58.100 -0.142 0.000 1.182 128 Y CB -1.050 37.456 38.460 0.075 0.000 0.983 128 Y HN 0.175 nan 8.280 nan 0.000 0.524 129 L N -1.434 119.821 121.223 0.053 0.000 2.201 129 L HA -0.199 4.129 4.340 -0.020 0.000 0.212 129 L C 2.069 178.874 176.870 -0.108 0.000 1.105 129 L CA 0.518 55.328 54.840 -0.049 0.000 0.775 129 L CB -0.334 41.653 42.059 -0.120 0.000 0.913 129 L HN 0.201 nan 8.230 nan 0.000 0.440 130 L N -1.915 119.214 121.223 -0.156 0.000 2.127 130 L HA -0.041 4.287 4.340 -0.020 0.000 0.203 130 L C 1.622 178.184 176.870 -0.513 0.000 1.080 130 L CA 1.970 56.588 54.840 -0.369 0.000 0.768 130 L CB -0.233 41.563 42.059 -0.439 0.000 0.924 130 L HN 0.094 nan 8.230 nan 0.000 0.444 131 F N -2.611 117.234 119.950 -0.174 0.000 2.819 131 F HA 0.232 4.748 4.527 -0.019 0.000 0.325 131 F C 0.851 176.552 175.800 -0.165 0.000 1.041 131 F CA -0.312 57.574 58.000 -0.190 0.000 1.184 131 F CB 0.723 39.540 39.000 -0.306 0.000 1.019 131 F HN -0.262 nan 8.300 nan 0.000 0.590 132 K N 1.049 121.457 120.400 0.014 0.000 3.253 132 K HA 0.317 4.625 4.320 -0.020 0.000 0.174 132 K C -2.381 174.259 176.600 0.066 0.000 1.071 132 K CA -1.828 54.487 56.287 0.046 0.000 0.836 132 K CB 0.357 32.886 32.500 0.048 0.000 0.922 132 K HN -0.176 nan 8.250 nan 0.000 0.565 133 P HA 0.021 nan 4.420 nan 0.000 0.249 133 P C -0.081 177.221 177.300 0.004 0.000 1.241 133 P CA 0.501 63.610 63.100 0.014 0.000 0.781 133 P CB 0.486 32.180 31.700 -0.009 0.000 1.088 134 E N -1.538 118.673 120.200 0.019 0.000 2.276 134 E HA -0.102 4.236 4.350 -0.020 0.000 0.193 134 E C 1.613 178.213 176.600 -0.001 0.000 0.983 134 E CA 0.275 56.679 56.400 0.006 0.000 0.861 134 E CB -0.437 29.274 29.700 0.019 0.000 0.817 134 E HN 0.194 nan 8.360 nan 0.000 0.485 135 Y N 1.873 122.100 120.300 -0.123 0.000 2.200 135 Y HA -0.152 4.386 4.550 -0.020 0.000 0.290 135 Y C 1.821 177.606 175.900 -0.192 0.000 1.137 135 Y CA 1.316 59.297 58.100 -0.198 0.000 1.163 135 Y CB -0.131 38.109 38.460 -0.368 0.000 0.988 135 Y HN -0.082 nan 8.280 nan 0.000 0.518 136 L N -0.980 120.100 121.223 -0.238 0.000 2.131 136 L HA -0.215 4.113 4.340 -0.020 0.000 0.210 136 L C 2.331 179.063 176.870 -0.229 0.000 1.092 136 L CA 1.712 56.395 54.840 -0.262 0.000 0.759 136 L CB -1.002 41.006 42.059 -0.085 0.000 0.903 136 L HN 0.150 nan 8.230 nan 0.000 0.435 137 T N -0.634 113.825 114.554 -0.158 0.000 2.708 137 T HA -0.220 4.117 4.350 -0.020 0.000 0.266 137 T C 2.017 176.626 174.700 -0.151 0.000 1.037 137 T CA 1.403 63.431 62.100 -0.120 0.000 1.146 137 T CB -0.230 68.595 68.868 -0.072 0.000 0.865 137 T HN 0.305 nan 8.240 nan 0.000 0.435 138 R N 0.398 120.782 120.500 -0.192 0.000 2.127 138 R HA -0.076 4.252 4.340 -0.020 0.000 0.238 138 R C 1.312 177.468 176.300 -0.239 0.000 1.134 138 R CA 1.372 57.357 56.100 -0.191 0.000 0.975 138 R CB -0.190 30.000 30.300 -0.183 0.000 0.865 138 R HN 0.224 nan 8.270 nan 0.000 0.447 139 M N 0.747 120.131 119.600 -0.359 0.000 2.494 139 M HA 0.232 4.700 4.480 -0.020 0.000 0.232 139 M C 0.139 176.327 176.300 -0.186 0.000 1.137 139 M CA -0.644 54.469 55.300 -0.313 0.000 1.012 139 M CB 0.105 32.423 32.600 -0.469 0.000 1.567 139 M HN 0.118 nan 8.290 nan 0.000 0.486 140 A N 1.338 124.069 122.820 -0.149 0.000 2.509 140 A HA 0.383 4.691 4.320 -0.020 0.000 0.282 140 A C 1.291 178.832 177.584 -0.072 0.000 1.159 140 A CA 0.728 52.708 52.037 -0.096 0.000 0.863 140 A CB -1.613 17.341 19.000 -0.076 0.000 1.029 140 A HN 0.896 nan 8.150 nan 0.000 0.542 141 G N 2.096 110.859 108.800 -0.062 0.000 2.460 141 G HA2 -0.061 3.887 3.960 -0.020 0.000 0.259 141 G HA3 -0.061 3.887 3.960 -0.020 0.000 0.259 141 G C 0.111 174.986 174.900 -0.042 0.000 0.959 141 G CA 0.552 45.626 45.100 -0.044 0.000 1.330 141 G HN 1.482 nan 8.290 nan 0.000 0.451 142 K N 0.000 120.375 120.400 -0.042 0.000 2.780 142 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 142 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 142 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543