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 3oi2_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.982 176.300 -0.530 0.000 2.045 5 D CA 0.000 53.838 54.000 -0.271 0.000 0.868 5 D CB 0.000 40.690 40.800 -0.183 0.000 0.688 6 F N 1.144 121.100 119.950 0.011 0.000 3.248 6 F HA 0.353 4.879 4.527 -0.000 0.000 0.244 6 F C 1.951 177.755 175.800 0.007 0.000 1.581 6 F CA -0.686 57.318 58.000 0.007 0.000 0.959 6 F CB -0.052 38.951 39.000 0.005 0.000 1.844 6 F HN 0.359 nan 8.300 nan 0.000 0.343 7 E N 0.642 120.992 120.200 0.250 0.000 2.030 7 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 7 E C -0.176 176.479 176.600 0.093 0.000 0.974 7 E CA 1.304 57.778 56.400 0.123 0.000 0.807 7 E CB -0.005 29.747 29.700 0.087 0.000 0.771 7 E HN 0.394 nan 8.360 nan 0.000 0.451 8 E N -0.027 120.228 120.200 0.092 0.000 2.266 8 E HA -0.227 4.123 4.350 -0.000 0.000 0.209 8 E C -1.103 175.529 176.600 0.053 0.000 1.286 8 E CA 0.429 56.875 56.400 0.076 0.000 0.677 8 E CB -1.142 28.612 29.700 0.089 0.000 1.173 8 E HN 0.144 nan 8.360 nan 0.000 0.384 9 K N 3.293 123.716 120.400 0.039 0.000 2.292 9 K HA 0.243 4.563 4.320 -0.000 0.000 0.270 9 K C 0.200 176.816 176.600 0.026 0.000 1.062 9 K CA -0.706 55.599 56.287 0.029 0.000 0.916 9 K CB 0.761 33.273 32.500 0.020 0.000 1.166 9 K HN 0.288 nan 8.250 nan 0.000 0.458 10 M N 7.382 127.003 119.600 0.034 0.000 2.162 10 M HA 0.063 4.542 4.480 -0.000 0.000 0.356 10 M C 0.149 176.467 176.300 0.030 0.000 1.303 10 M CA -0.182 55.142 55.300 0.040 0.000 1.116 10 M CB 0.597 33.231 32.600 0.057 0.000 1.632 10 M HN 0.697 nan 8.290 nan 0.000 0.469 11 I N 4.518 125.099 120.570 0.019 0.000 2.070 11 I HA -0.099 4.071 4.170 -0.000 0.000 0.224 11 I C 0.939 177.067 176.117 0.018 0.000 1.049 11 I CA 0.994 62.297 61.300 0.005 0.000 1.334 11 I CB -0.801 37.186 38.000 -0.022 0.000 1.095 11 I HN 0.687 nan 8.210 nan 0.000 0.391 12 L N -0.469 120.768 121.223 0.023 0.000 2.371 12 L HA 0.649 4.989 4.340 -0.000 0.000 0.262 12 L C -0.956 175.965 176.870 0.085 0.000 1.006 12 L CA -0.779 54.086 54.840 0.042 0.000 0.818 12 L CB 1.659 43.733 42.059 0.025 0.000 1.354 12 L HN -0.007 nan 8.230 nan 0.000 0.415 13 I N 1.836 122.466 120.570 0.099 0.000 2.797 13 I HA 0.773 4.943 4.170 -0.000 0.000 0.307 13 I C -0.048 176.146 176.117 0.128 0.000 1.033 13 I CA -0.207 61.180 61.300 0.145 0.000 1.071 13 I CB 1.964 40.054 38.000 0.151 0.000 1.255 13 I HN 0.898 nan 8.210 nan 0.000 0.445 14 R N 3.012 123.599 120.500 0.144 0.000 2.629 14 R HA 0.597 4.937 4.340 -0.000 0.000 0.266 14 R C -1.341 174.919 176.300 -0.067 0.000 1.051 14 R CA -1.010 55.123 56.100 0.055 0.000 0.895 14 R CB 1.315 31.659 30.300 0.074 0.000 1.246 14 R HN 0.548 nan 8.270 nan 0.000 0.459 15 R N 2.329 122.678 120.500 -0.252 0.000 2.246 15 R HA 0.238 4.578 4.340 -0.000 0.000 0.332 15 R C -0.365 175.805 176.300 -0.217 0.000 0.974 15 R CA -0.152 55.599 56.100 -0.583 0.000 0.837 15 R CB 1.284 31.031 30.300 -0.920 0.000 1.145 15 R HN 0.898 nan 8.270 nan 0.000 0.467 16 T N 1.174 115.657 114.554 -0.119 0.000 2.833 16 T HA 0.816 5.166 4.350 -0.000 0.000 0.292 16 T C 0.141 174.872 174.700 0.051 0.000 1.031 16 T CA -0.114 61.979 62.100 -0.012 0.000 0.937 16 T CB 1.496 70.359 68.868 -0.008 0.000 1.256 16 T HN 0.676 nan 8.240 nan 0.000 0.551 17 A N 0.069 122.875 122.820 -0.022 0.000 2.515 17 A HA 0.916 5.236 4.320 -0.000 0.000 0.299 17 A C -1.276 176.214 177.584 -0.155 0.000 1.179 17 A CA -1.217 50.724 52.037 -0.160 0.000 0.656 17 A CB 1.055 19.939 19.000 -0.193 0.000 1.306 17 A HN 1.388 nan 8.150 nan 0.000 0.459 18 R N -0.981 119.384 120.500 -0.224 0.000 3.329 18 R HA 0.447 4.787 4.340 -0.000 0.000 0.251 18 R C -0.868 175.325 176.300 -0.180 0.000 1.023 18 R CA -0.881 55.128 56.100 -0.152 0.000 1.009 18 R CB 0.064 30.297 30.300 -0.113 0.000 1.250 18 R HN 0.556 nan 8.270 nan 0.000 0.518 19 M N 1.235 120.761 119.600 -0.123 0.000 2.014 19 M HA 0.447 4.927 4.480 -0.000 0.000 0.182 19 M C 0.027 176.273 176.300 -0.090 0.000 1.082 19 M CA 0.141 55.375 55.300 -0.110 0.000 1.340 19 M CB -0.171 32.384 32.600 -0.075 0.000 1.026 19 M HN 0.809 nan 8.290 nan 0.000 0.680 20 Q N -0.419 119.342 119.800 -0.064 0.000 3.203 20 Q HA 0.137 4.477 4.340 -0.000 0.000 0.172 20 Q C -1.905 174.074 176.000 -0.035 0.000 1.016 20 Q CA -0.058 55.717 55.803 -0.047 0.000 1.115 20 Q CB 0.187 28.896 28.738 -0.049 0.000 2.110 20 Q HN 0.871 nan 8.270 nan 0.000 0.571 21 A N 2.129 124.934 122.820 -0.025 0.000 2.547 21 A HA 0.359 4.679 4.320 -0.000 0.000 0.269 21 A C 1.350 178.924 177.584 -0.017 0.000 1.041 21 A CA 2.342 54.368 52.037 -0.018 0.000 0.855 21 A CB -1.307 17.685 19.000 -0.013 0.000 0.934 21 A HN 2.018 nan 8.150 nan 0.000 0.521 22 G N 1.474 110.264 108.800 -0.016 0.000 2.981 22 G HA2 0.286 4.246 3.960 -0.000 0.000 0.199 22 G HA3 0.286 4.246 3.960 -0.000 0.000 0.199 22 G C 0.867 175.759 174.900 -0.014 0.000 1.586 22 G CA 0.466 45.559 45.100 -0.011 0.000 1.162 22 G HN 2.284 nan 8.290 nan 0.000 0.538 23 G N -0.262 108.523 108.800 -0.025 0.000 2.911 23 G HA2 0.745 4.705 3.960 -0.000 0.000 0.299 23 G HA3 0.745 4.705 3.960 -0.000 0.000 0.299 23 G C -0.974 173.876 174.900 -0.083 0.000 1.283 23 G CA 0.127 45.206 45.100 -0.035 0.000 0.805 23 G HN 1.090 nan 8.290 nan 0.000 0.548 24 R N -0.408 120.009 120.500 -0.138 0.000 2.670 24 R HA 0.810 5.150 4.340 -0.000 0.000 0.289 24 R C -0.779 175.234 176.300 -0.480 0.000 0.965 24 R CA -0.892 55.031 56.100 -0.296 0.000 0.899 24 R CB 2.547 32.631 30.300 -0.359 0.000 1.173 24 R HN 0.454 nan 8.270 nan 0.000 0.456 25 R N 1.977 122.189 120.500 -0.479 0.000 2.732 25 R HA 0.520 4.860 4.340 -0.000 0.000 0.278 25 R C -1.297 174.659 176.300 -0.574 0.000 0.976 25 R CA -0.507 55.355 56.100 -0.395 0.000 0.963 25 R CB 1.231 31.463 30.300 -0.113 0.000 1.150 25 R HN 0.543 nan 8.270 nan 0.000 0.478 26 F N 0.863 120.841 119.950 0.045 0.000 2.532 26 F HA 0.577 5.104 4.527 -0.000 0.000 0.321 26 F C 0.302 176.168 175.800 0.110 0.000 1.089 26 F CA -0.904 57.103 58.000 0.011 0.000 0.926 26 F CB 1.593 40.541 39.000 -0.087 0.000 1.168 26 F HN 0.211 nan 8.300 nan 0.000 0.459 27 R N 1.037 121.674 120.500 0.229 0.000 2.758 27 R HA 0.705 5.045 4.340 -0.000 0.000 0.265 27 R C -1.589 174.870 176.300 0.264 0.000 1.016 27 R CA -0.893 55.375 56.100 0.281 0.000 1.040 27 R CB 1.424 31.802 30.300 0.130 0.000 1.152 27 R HN 0.400 nan 8.270 nan 0.000 0.503 28 F N -0.732 119.256 119.950 0.064 0.000 2.538 28 F HA 0.597 5.124 4.527 -0.000 0.000 0.325 28 F C 0.764 176.589 175.800 0.042 0.000 1.066 28 F CA -0.849 57.187 58.000 0.060 0.000 0.946 28 F CB 2.140 41.170 39.000 0.050 0.000 1.199 28 F HN 0.545 nan 8.300 nan 0.000 0.473 29 G N 0.084 109.023 108.800 0.233 0.000 2.481 29 G HA2 0.767 4.727 3.960 -0.000 0.000 0.315 29 G HA3 0.767 4.727 3.960 -0.000 0.000 0.315 29 G C -1.981 173.112 174.900 0.321 0.000 1.231 29 G CA -0.987 44.234 45.100 0.202 0.000 0.968 29 G HN 0.881 nan 8.290 nan 0.000 0.482 30 A N 1.225 124.286 122.820 0.403 0.000 2.427 30 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 30 A C -0.939 176.877 177.584 0.387 0.000 1.036 30 A CA -0.503 51.737 52.037 0.338 0.000 0.701 30 A CB 1.351 20.486 19.000 0.225 0.000 1.250 30 A HN 0.649 nan 8.150 nan 0.000 0.412 31 L N 2.560 123.878 121.223 0.157 0.000 2.307 31 L HA 0.689 5.029 4.340 -0.000 0.000 0.282 31 L C -0.896 176.000 176.870 0.042 0.000 1.051 31 L CA -0.606 54.238 54.840 0.007 0.000 0.804 31 L CB 1.587 43.560 42.059 -0.143 0.000 1.197 31 L HN 0.516 nan 8.230 nan 0.000 0.431 32 V N 3.926 123.861 119.914 0.035 0.000 2.808 32 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 32 V C -0.390 175.704 176.094 0.000 0.000 1.099 32 V CA -0.635 61.687 62.300 0.037 0.000 0.920 32 V CB 2.743 34.615 31.823 0.082 0.000 1.014 32 V HN 0.422 nan 8.190 nan 0.000 0.425 33 V N 4.287 124.197 119.914 -0.007 0.000 2.581 33 V HA 0.751 4.871 4.120 -0.000 0.000 0.303 33 V C -0.479 175.609 176.094 -0.011 0.000 1.041 33 V CA -0.665 61.617 62.300 -0.030 0.000 0.907 33 V CB 1.959 33.757 31.823 -0.042 0.000 0.994 33 V HN 0.606 nan 8.190 nan 0.000 0.442 34 V N 1.684 121.576 119.914 -0.036 0.000 2.789 34 V HA 0.995 5.115 4.120 -0.000 0.000 0.311 34 V C 0.230 176.262 176.094 -0.102 0.000 1.073 34 V CA -0.301 61.987 62.300 -0.020 0.000 0.921 34 V CB 1.919 33.749 31.823 0.013 0.000 1.009 34 V HN 1.160 nan 8.190 nan 0.000 0.426 35 G N 1.693 110.466 108.800 -0.045 0.000 2.715 35 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 35 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 35 G C -0.134 174.803 174.900 0.062 0.000 1.386 35 G CA -0.101 44.945 45.100 -0.091 0.000 1.157 35 G HN 0.692 nan 8.290 nan 0.000 0.585 36 D N 1.433 121.897 120.400 0.106 0.000 2.263 36 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 36 D C 1.289 177.651 176.300 0.104 0.000 0.971 36 D CA 0.290 54.440 54.000 0.250 0.000 0.867 36 D CB 0.027 41.026 40.800 0.331 0.000 0.929 36 D HN 0.672 nan 8.370 nan 0.000 0.492 37 R N -1.332 119.192 120.500 0.039 0.000 3.862 37 R HA -0.127 4.213 4.340 -0.000 0.000 0.398 37 R C 0.193 176.502 176.300 0.015 0.000 1.110 37 R CA 0.769 56.880 56.100 0.018 0.000 1.010 37 R CB -1.891 28.424 30.300 0.025 0.000 1.613 37 R HN 0.286 nan 8.270 nan 0.000 0.530 38 Q N -0.217 119.593 119.800 0.017 0.000 2.219 38 Q HA 0.207 4.547 4.340 -0.000 0.000 0.209 38 Q C 1.069 177.068 176.000 -0.001 0.000 0.854 38 Q CA 0.996 56.810 55.803 0.017 0.000 0.960 38 Q CB 1.749 30.511 28.738 0.039 0.000 1.116 38 Q HN 0.572 nan 8.270 nan 0.000 0.500 39 G N 1.523 110.311 108.800 -0.021 0.000 2.155 39 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.135 39 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.135 39 G C -0.222 174.642 174.900 -0.060 0.000 1.023 39 G CA -0.631 44.449 45.100 -0.033 0.000 0.688 39 G HN 0.151 nan 8.290 nan 0.000 0.499 40 R N -0.480 119.961 120.500 -0.097 0.000 2.538 40 R HA 0.708 5.048 4.340 -0.000 0.000 0.292 40 R C -0.410 175.751 176.300 -0.231 0.000 1.008 40 R CA -0.565 55.432 56.100 -0.173 0.000 0.896 40 R CB 2.836 32.999 30.300 -0.228 0.000 1.187 40 R HN 0.632 nan 8.270 nan 0.000 0.440 41 V N -1.333 118.452 119.914 -0.217 0.000 3.087 41 V HA 0.943 5.063 4.120 -0.000 0.000 0.306 41 V C -0.330 175.645 176.094 -0.199 0.000 1.187 41 V CA -1.057 61.116 62.300 -0.210 0.000 0.999 41 V CB 2.231 33.969 31.823 -0.141 0.000 1.049 41 V HN 0.831 nan 8.190 nan 0.000 0.431 42 G N 1.697 110.389 108.800 -0.181 0.000 2.687 42 G HA2 0.665 4.625 3.960 -0.000 0.000 0.301 42 G HA3 0.665 4.625 3.960 -0.000 0.000 0.301 42 G C -1.878 172.954 174.900 -0.114 0.000 1.416 42 G CA -0.718 44.297 45.100 -0.142 0.000 1.005 42 G HN 1.049 nan 8.290 nan 0.000 0.509 43 L N 2.318 123.456 121.223 -0.140 0.000 2.322 43 L HA 0.924 5.264 4.340 -0.000 0.000 0.281 43 L C 0.200 176.987 176.870 -0.138 0.000 1.014 43 L CA -0.567 54.178 54.840 -0.159 0.000 0.815 43 L CB 1.729 43.633 42.059 -0.259 0.000 1.247 43 L HN 0.702 nan 8.230 nan 0.000 0.421 44 G N 3.638 112.407 108.800 -0.052 0.000 2.682 44 G HA2 0.508 4.468 3.960 -0.000 0.000 0.300 44 G HA3 0.508 4.468 3.960 -0.000 0.000 0.300 44 G C -2.027 172.961 174.900 0.146 0.000 1.391 44 G CA -0.352 44.780 45.100 0.053 0.000 0.990 44 G HN 0.351 nan 8.290 nan 0.000 0.501 45 F N 1.806 121.713 119.950 -0.071 0.000 2.444 45 F HA 0.770 5.296 4.527 -0.000 0.000 0.342 45 F C 0.334 176.068 175.800 -0.110 0.000 1.121 45 F CA -1.758 56.216 58.000 -0.042 0.000 0.997 45 F CB 1.828 40.840 39.000 0.021 0.000 1.130 45 F HN 0.584 nan 8.300 nan 0.000 0.454 46 G N 4.834 113.779 108.800 0.242 0.000 2.557 46 G HA2 0.566 4.526 3.960 -0.000 0.000 0.310 46 G HA3 0.566 4.526 3.960 -0.000 0.000 0.310 46 G C -1.533 173.330 174.900 -0.061 0.000 1.328 46 G CA -0.713 44.426 45.100 0.065 0.000 0.945 46 G HN 0.450 nan 8.290 nan 0.000 0.494 47 K N 1.044 121.378 120.400 -0.110 0.000 2.559 47 K HA 0.715 5.035 4.320 -0.000 0.000 0.249 47 K C -0.224 176.391 176.600 0.025 0.000 0.958 47 K CA -0.204 56.031 56.287 -0.087 0.000 0.901 47 K CB 2.074 34.444 32.500 -0.216 0.000 1.124 47 K HN 0.721 nan 8.250 nan 0.000 0.437 48 A N 2.575 125.444 122.820 0.083 0.000 2.527 48 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 48 A C -2.278 175.376 177.584 0.116 0.000 1.117 48 A CA -1.590 50.497 52.037 0.084 0.000 0.723 48 A CB 0.980 20.020 19.000 0.066 0.000 1.313 48 A HN 0.467 nan 8.150 nan 0.000 0.411 49 P HA 0.111 nan 4.420 nan 0.000 0.259 49 P C -0.222 177.079 177.300 0.002 0.000 1.307 49 P CA 1.108 64.276 63.100 0.112 0.000 0.768 49 P CB 0.153 31.896 31.700 0.071 0.000 1.199 50 E N -1.917 118.206 120.200 -0.128 0.000 2.392 50 E HA 0.156 4.506 4.350 -0.000 0.000 0.281 50 E C 0.613 176.973 176.600 -0.400 0.000 1.088 50 E CA -0.549 55.563 56.400 -0.479 0.000 0.850 50 E CB 0.603 30.134 29.700 -0.283 0.000 1.267 50 E HN -0.334 nan 8.360 nan 0.000 0.438 51 V N 2.196 121.776 119.914 -0.556 0.000 2.216 51 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 51 V C -1.201 174.846 176.094 -0.079 0.000 1.044 51 V CA 2.083 64.258 62.300 -0.208 0.000 0.995 51 V CB -1.601 30.130 31.823 -0.154 0.000 0.633 51 V HN 0.632 nan 8.190 nan 0.000 0.446 52 P HA -0.216 nan 4.420 nan 0.000 0.214 52 P C 2.017 179.308 177.300 -0.014 0.000 1.172 52 P CA 1.762 64.839 63.100 -0.039 0.000 0.925 52 P CB -0.206 31.461 31.700 -0.054 0.000 0.793 53 L N -1.163 120.043 121.223 -0.029 0.000 1.991 53 L HA -0.321 4.019 4.340 -0.000 0.000 0.221 53 L C 2.568 179.465 176.870 0.044 0.000 1.079 53 L CA 2.202 57.043 54.840 0.001 0.000 0.778 53 L CB -1.501 40.551 42.059 -0.011 0.000 0.893 53 L HN -0.021 nan 8.230 nan 0.000 0.437 54 A N -0.283 122.566 122.820 0.048 0.000 1.884 54 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 54 A C 2.281 179.943 177.584 0.130 0.000 1.197 54 A CA 2.511 54.609 52.037 0.102 0.000 0.637 54 A CB -1.126 17.949 19.000 0.125 0.000 0.827 54 A HN 0.271 nan 8.150 nan 0.000 0.450 55 V N -0.165 119.812 119.914 0.104 0.000 2.287 55 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 55 V C 2.695 178.860 176.094 0.118 0.000 1.053 55 V CA 2.157 64.523 62.300 0.111 0.000 1.027 55 V CB -1.027 30.843 31.823 0.078 0.000 0.646 55 V HN 0.641 nan 8.190 nan 0.000 0.447 56 Q N 1.111 120.964 119.800 0.089 0.000 2.014 56 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 56 Q C 2.332 178.419 176.000 0.145 0.000 0.993 56 Q CA 2.225 58.077 55.803 0.081 0.000 0.850 56 Q CB -0.366 28.392 28.738 0.033 0.000 0.916 56 Q HN 0.650 nan 8.270 nan 0.000 0.417 57 K N -0.047 120.461 120.400 0.178 0.000 2.160 57 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 57 K C 2.072 178.946 176.600 0.457 0.000 1.047 57 K CA 1.173 57.656 56.287 0.327 0.000 0.930 57 K CB -0.259 32.447 32.500 0.344 0.000 0.720 57 K HN 0.277 nan 8.250 nan 0.000 0.450 58 A N 1.333 124.343 122.820 0.316 0.000 1.837 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 58 A C 2.485 180.246 177.584 0.295 0.000 1.210 58 A CA 2.185 54.402 52.037 0.300 0.000 0.632 58 A CB -1.594 17.531 19.000 0.209 0.000 0.843 58 A HN 0.427 nan 8.150 nan 0.000 0.448 59 G N -2.122 106.806 108.800 0.214 0.000 2.450 59 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 59 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 59 G C 1.504 176.523 174.900 0.198 0.000 1.130 59 G CA 1.451 46.657 45.100 0.177 0.000 0.760 59 G HN 0.597 nan 8.290 nan 0.000 0.557 60 Y N 1.059 121.395 120.300 0.060 0.000 2.114 60 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 60 Y C 2.474 178.318 175.900 -0.094 0.000 1.165 60 Y CA 1.435 59.498 58.100 -0.061 0.000 1.148 60 Y CB -0.680 37.672 38.460 -0.181 0.000 0.972 60 Y HN 0.346 nan 8.280 nan 0.000 0.504 61 Y N -0.481 119.743 120.300 -0.127 0.000 2.263 61 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 61 Y C 2.697 178.523 175.900 -0.124 0.000 1.130 61 Y CA 1.053 59.031 58.100 -0.204 0.000 1.179 61 Y CB -1.087 37.331 38.460 -0.072 0.000 0.998 61 Y HN 0.195 nan 8.280 nan 0.000 0.532 62 A N 0.873 123.758 122.820 0.108 0.000 1.849 62 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 62 A C 2.154 179.733 177.584 -0.008 0.000 1.202 62 A CA 2.057 54.112 52.037 0.031 0.000 0.629 62 A CB -0.767 18.262 19.000 0.047 0.000 0.834 62 A HN 0.413 nan 8.150 nan 0.000 0.447 63 R N -1.144 119.373 120.500 0.028 0.000 2.341 63 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 63 R C 1.861 178.148 176.300 -0.022 0.000 1.082 63 R CA 1.063 57.192 56.100 0.049 0.000 1.017 63 R CB -0.169 30.222 30.300 0.151 0.000 0.860 63 R HN 0.524 nan 8.270 nan 0.000 0.473 64 R N 0.658 121.092 120.500 -0.110 0.000 2.427 64 R HA 0.055 4.395 4.340 -0.000 0.000 0.262 64 R C -0.798 175.454 176.300 -0.080 0.000 0.943 64 R CA 0.073 56.082 56.100 -0.152 0.000 1.081 64 R CB 0.189 30.273 30.300 -0.361 0.000 1.166 64 R HN 0.012 nan 8.270 nan 0.000 0.534 65 N N -0.040 118.623 118.700 -0.061 0.000 3.127 65 N HA 0.158 4.898 4.740 -0.000 0.000 0.239 65 N C -1.453 174.005 175.510 -0.086 0.000 1.200 65 N CA -0.372 52.641 53.050 -0.061 0.000 0.924 65 N CB 0.847 39.303 38.487 -0.051 0.000 1.583 65 N HN -0.053 nan 8.380 nan 0.000 0.645 66 M N 1.385 120.930 119.600 -0.091 0.000 2.846 66 M HA 0.613 5.093 4.480 -0.000 0.000 0.282 66 M C -1.364 174.873 176.300 -0.104 0.000 1.266 66 M CA -1.251 53.977 55.300 -0.120 0.000 0.766 66 M CB 2.129 34.633 32.600 -0.160 0.000 1.739 66 M HN 0.179 nan 8.290 nan 0.000 0.442 67 V N 1.396 121.241 119.914 -0.115 0.000 2.668 67 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 67 V C -1.268 174.777 176.094 -0.083 0.000 1.071 67 V CA -0.485 61.762 62.300 -0.088 0.000 0.894 67 V CB 2.175 33.947 31.823 -0.085 0.000 1.008 67 V HN 0.860 nan 8.190 nan 0.000 0.425 68 E N 5.973 126.137 120.200 -0.059 0.000 1.985 68 E HA 0.257 4.607 4.350 -0.000 0.000 0.268 68 E C -0.644 175.934 176.600 -0.037 0.000 1.219 68 E CA -0.400 55.972 56.400 -0.046 0.000 0.942 68 E CB 0.849 30.532 29.700 -0.029 0.000 1.045 68 E HN 0.432 nan 8.360 nan 0.000 0.413 69 V N 6.269 126.157 119.914 -0.044 0.000 2.370 69 V HA 0.121 4.241 4.120 -0.000 0.000 0.257 69 V C -1.675 174.410 176.094 -0.016 0.000 1.064 69 V CA -1.528 60.752 62.300 -0.033 0.000 0.975 69 V CB 0.084 31.881 31.823 -0.044 0.000 1.067 69 V HN 0.710 nan 8.190 nan 0.000 0.485 70 P HA 0.151 nan 4.420 nan 0.000 0.256 70 P C 0.486 177.794 177.300 0.013 0.000 1.688 70 P CA 0.058 63.163 63.100 0.008 0.000 1.162 70 P CB 0.305 32.016 31.700 0.019 0.000 1.870 71 L N 1.770 122.996 121.223 0.004 0.000 2.240 71 L HA 0.063 4.403 4.340 -0.000 0.000 0.166 71 L C 0.881 177.758 176.870 0.012 0.000 0.893 71 L CA 0.376 55.219 54.840 0.005 0.000 1.058 71 L CB -0.469 41.590 42.059 -0.000 0.000 1.371 71 L HN 0.328 nan 8.230 nan 0.000 0.480 72 Q N -0.141 119.665 119.800 0.009 0.000 3.524 72 Q HA 0.052 4.392 4.340 -0.000 0.000 0.155 72 Q C -0.896 175.110 176.000 0.009 0.000 0.900 72 Q CA -0.087 55.722 55.803 0.011 0.000 1.374 72 Q CB -0.086 28.662 28.738 0.017 0.000 1.312 72 Q HN 0.743 nan 8.270 nan 0.000 0.656 73 N N 0.184 118.887 118.700 0.006 0.000 2.994 73 N HA -0.157 4.583 4.740 -0.000 0.000 0.246 73 N C 0.271 175.783 175.510 0.003 0.000 1.061 73 N CA 1.011 54.063 53.050 0.005 0.000 0.845 73 N CB -0.563 37.928 38.487 0.005 0.000 1.119 73 N HN 0.945 nan 8.380 nan 0.000 0.551 74 G N -0.897 107.905 108.800 0.003 0.000 2.198 74 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 74 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 74 G C 0.073 174.972 174.900 -0.002 0.000 1.042 74 G CA 1.248 46.348 45.100 0.000 0.000 0.791 74 G HN 0.718 nan 8.290 nan 0.000 0.502 75 T N -1.736 112.817 114.554 -0.001 0.000 2.598 75 T HA 0.676 5.026 4.350 -0.000 0.000 0.289 75 T C -0.426 174.273 174.700 -0.002 0.000 1.056 75 T CA -0.171 61.927 62.100 -0.004 0.000 1.088 75 T CB 1.396 70.263 68.868 -0.002 0.000 1.519 75 T HN 0.600 nan 8.240 nan 0.000 0.488 76 I N 2.729 123.296 120.570 -0.005 0.000 2.498 76 I HA 0.390 4.560 4.170 -0.000 0.000 0.301 76 I C -1.166 174.968 176.117 0.028 0.000 0.984 76 I CA -2.863 58.435 61.300 -0.003 0.000 1.204 76 I CB 2.648 40.625 38.000 -0.039 0.000 1.362 76 I HN 0.567 nan 8.210 nan 0.000 0.471 77 P HA -0.140 nan 4.420 nan 0.000 0.213 77 P C -0.250 177.165 177.300 0.191 0.000 1.170 77 P CA 1.691 64.875 63.100 0.140 0.000 0.898 77 P CB 0.044 31.875 31.700 0.219 0.000 0.787 78 H N -1.885 117.182 119.070 -0.005 0.000 2.931 78 H HA 0.553 5.109 4.556 -0.000 0.000 0.331 78 H C -0.790 174.535 175.328 -0.004 0.000 1.273 78 H CA -1.113 54.933 56.048 -0.004 0.000 1.171 78 H CB 0.310 30.070 29.762 -0.003 0.000 1.898 78 H HN -0.138 nan 8.280 nan 0.000 0.562 79 E N 1.431 121.586 120.200 -0.076 0.000 2.301 79 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 79 E C 0.215 176.696 176.600 -0.199 0.000 1.030 79 E CA -0.667 55.652 56.400 -0.134 0.000 0.852 79 E CB 1.370 31.049 29.700 -0.034 0.000 1.060 79 E HN 0.643 nan 8.360 nan 0.000 0.401 80 I N -2.570 117.888 120.570 -0.186 0.000 2.894 80 I HA 0.592 4.762 4.170 -0.000 0.000 0.302 80 I C -0.956 175.122 176.117 -0.065 0.000 1.188 80 I CA -1.174 60.047 61.300 -0.131 0.000 1.014 80 I CB 2.428 40.315 38.000 -0.189 0.000 1.242 80 I HN 0.342 nan 8.210 nan 0.000 0.430 81 E N 3.185 123.368 120.200 -0.028 0.000 2.227 81 E HA 0.756 5.106 4.350 -0.000 0.000 0.268 81 E C -1.465 175.138 176.600 0.005 0.000 0.907 81 E CA -1.082 55.312 56.400 -0.010 0.000 0.786 81 E CB 3.341 33.041 29.700 0.000 0.000 1.191 81 E HN 0.430 nan 8.360 nan 0.000 0.411 82 V N 2.367 122.291 119.914 0.017 0.000 2.668 82 V HA 0.149 4.269 4.120 -0.000 0.000 0.304 82 V C -1.036 175.097 176.094 0.066 0.000 1.071 82 V CA -0.763 61.562 62.300 0.042 0.000 0.894 82 V CB 1.965 33.812 31.823 0.041 0.000 1.008 82 V HN 0.640 nan 8.190 nan 0.000 0.425 83 E N 4.564 124.808 120.200 0.073 0.000 2.081 83 E HA 0.370 4.720 4.350 -0.000 0.000 0.281 83 E C -1.321 175.363 176.600 0.141 0.000 0.986 83 E CA -0.353 56.092 56.400 0.075 0.000 0.796 83 E CB 1.742 31.461 29.700 0.032 0.000 1.085 83 E HN 0.485 nan 8.360 nan 0.000 0.398 84 F N 3.287 123.241 119.950 0.007 0.000 2.403 84 F HA 0.450 4.977 4.527 -0.000 0.000 0.355 84 F C 0.869 176.665 175.800 -0.007 0.000 1.119 84 F CA 0.234 58.240 58.000 0.010 0.000 1.007 84 F CB 0.599 39.621 39.000 0.036 0.000 1.194 84 F HN 0.685 nan 8.300 nan 0.000 0.443 85 G N 4.240 112.679 108.800 -0.601 0.000 2.561 85 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.289 85 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.289 85 G C 0.751 175.536 174.900 -0.192 0.000 1.169 85 G CA 0.349 45.177 45.100 -0.454 0.000 0.980 85 G HN 1.532 nan 8.290 nan 0.000 0.550 86 A N -0.265 122.476 122.820 -0.131 0.000 2.308 86 A HA 0.643 4.963 4.320 -0.000 0.000 0.217 86 A C 1.105 178.674 177.584 -0.026 0.000 1.216 86 A CA 1.561 53.558 52.037 -0.066 0.000 0.864 86 A CB -0.019 18.947 19.000 -0.057 0.000 0.902 86 A HN 1.472 nan 8.150 nan 0.000 0.499 87 S N 0.420 116.118 115.700 -0.002 0.000 2.437 87 S HA 0.509 4.979 4.470 -0.000 0.000 0.305 87 S C -0.389 174.248 174.600 0.061 0.000 1.109 87 S CA -0.621 57.605 58.200 0.042 0.000 1.099 87 S CB 1.582 64.834 63.200 0.085 0.000 1.004 87 S HN 0.402 nan 8.310 nan 0.000 0.475 88 K N 3.029 123.453 120.400 0.041 0.000 2.413 88 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 88 K C -1.477 175.141 176.600 0.030 0.000 0.946 88 K CA -0.548 55.761 56.287 0.037 0.000 0.823 88 K CB 1.109 33.621 32.500 0.019 0.000 1.109 88 K HN 0.699 nan 8.250 nan 0.000 0.427 89 I N 4.693 125.281 120.570 0.030 0.000 2.474 89 I HA 0.358 4.528 4.170 -0.000 0.000 0.294 89 I C -1.019 175.097 176.117 -0.002 0.000 1.005 89 I CA -1.026 60.281 61.300 0.012 0.000 1.113 89 I CB 1.724 39.730 38.000 0.008 0.000 1.289 89 I HN 0.337 nan 8.210 nan 0.000 0.436 90 V N 7.550 127.458 119.914 -0.010 0.000 2.532 90 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 90 V C -0.630 175.446 176.094 -0.032 0.000 1.041 90 V CA -0.687 61.601 62.300 -0.020 0.000 0.926 90 V CB 1.577 33.391 31.823 -0.015 0.000 0.992 90 V HN 0.421 nan 8.190 nan 0.000 0.457 91 L N 4.345 125.538 121.223 -0.049 0.000 2.485 91 L HA 0.499 4.839 4.340 -0.000 0.000 0.260 91 L C -0.316 176.510 176.870 -0.073 0.000 0.998 91 L CA -0.190 54.612 54.840 -0.063 0.000 0.883 91 L CB 1.248 43.257 42.059 -0.084 0.000 1.196 91 L HN 0.624 nan 8.230 nan 0.000 0.443 92 K N 5.185 125.555 120.400 -0.049 0.000 2.358 92 K HA 0.574 4.894 4.320 -0.000 0.000 0.260 92 K C -2.512 174.068 176.600 -0.032 0.000 0.956 92 K CA -1.820 54.442 56.287 -0.041 0.000 0.834 92 K CB 1.927 34.411 32.500 -0.025 0.000 1.102 92 K HN 0.161 nan 8.250 nan 0.000 0.431 93 P HA 0.020 nan 4.420 nan 0.000 0.268 93 P C -1.252 176.043 177.300 -0.009 0.000 1.204 93 P CA -0.161 62.928 63.100 -0.017 0.000 0.768 93 P CB 1.178 32.874 31.700 -0.006 0.000 0.842 94 A N 3.211 126.026 122.820 -0.008 0.000 2.337 94 A HA 0.669 4.989 4.320 -0.000 0.000 0.329 94 A C 0.191 177.774 177.584 -0.002 0.000 1.146 94 A CA -0.757 51.277 52.037 -0.005 0.000 0.800 94 A CB 0.990 19.986 19.000 -0.006 0.000 1.220 94 A HN 0.605 nan 8.150 nan 0.000 0.472 95 A N 2.905 125.725 122.820 0.000 0.000 2.520 95 A HA 0.506 4.826 4.320 -0.000 0.000 0.235 95 A C -2.231 175.353 177.584 0.001 0.000 1.065 95 A CA -0.712 51.325 52.037 0.001 0.000 0.764 95 A CB -0.855 18.146 19.000 0.002 0.000 1.002 95 A HN 0.605 nan 8.150 nan 0.000 0.502 96 P HA 0.177 nan 4.420 nan 0.000 0.264 96 P C 0.638 177.938 177.300 0.001 0.000 1.173 96 P CA 2.200 65.300 63.100 0.001 0.000 0.761 96 P CB 0.218 31.919 31.700 0.002 0.000 0.794 97 G N 1.519 110.319 108.800 0.000 0.000 2.462 97 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.283 97 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.283 97 G C 0.395 175.295 174.900 -0.001 0.000 1.043 97 G CA 0.209 45.309 45.100 -0.000 0.000 1.300 97 G HN 0.529 nan 8.290 nan 0.000 0.518 98 T N -0.679 113.874 114.554 -0.001 0.000 3.469 98 T HA 0.657 5.007 4.350 -0.000 0.000 0.242 98 T C 1.073 175.772 174.700 -0.003 0.000 0.994 98 T CA 1.484 63.583 62.100 -0.002 0.000 1.152 98 T CB 0.534 69.400 68.868 -0.003 0.000 1.205 98 T HN 2.345 nan 8.240 nan 0.000 0.372 99 G N 0.483 109.281 108.800 -0.004 0.000 2.335 99 G HA2 0.153 4.113 3.960 -0.000 0.000 0.592 99 G HA3 0.153 4.113 3.960 -0.000 0.000 0.592 99 G C -1.308 173.589 174.900 -0.006 0.000 1.442 99 G CA -0.623 44.475 45.100 -0.004 0.000 0.976 99 G HN 0.402 nan 8.290 nan 0.000 0.652 100 V N 2.852 122.761 119.914 -0.007 0.000 2.221 100 V HA 0.342 4.462 4.120 -0.000 0.000 0.258 100 V C 1.140 177.228 176.094 -0.010 0.000 1.179 100 V CA -0.730 61.564 62.300 -0.010 0.000 1.022 100 V CB 0.435 32.252 31.823 -0.011 0.000 1.228 100 V HN 0.873 nan 8.190 nan 0.000 0.487 101 I N 1.992 122.556 120.570 -0.010 0.000 2.363 101 I HA 0.841 5.011 4.170 -0.000 0.000 0.292 101 I C 0.039 176.150 176.117 -0.011 0.000 1.075 101 I CA 0.413 61.708 61.300 -0.009 0.000 1.333 101 I CB 0.290 38.285 38.000 -0.007 0.000 1.415 101 I HN 0.514 nan 8.210 nan 0.000 0.502 102 A N 4.410 127.224 122.820 -0.010 0.000 2.511 102 A HA 0.804 5.124 4.320 -0.000 0.000 0.293 102 A C -0.357 177.222 177.584 -0.009 0.000 1.098 102 A CA -0.237 51.794 52.037 -0.011 0.000 0.643 102 A CB 0.604 19.595 19.000 -0.015 0.000 1.302 102 A HN 0.993 nan 8.150 nan 0.000 0.446 103 G N -1.514 107.281 108.800 -0.009 0.000 2.511 103 G HA2 0.640 4.600 3.960 -0.000 0.000 0.316 103 G HA3 0.640 4.600 3.960 -0.000 0.000 0.316 103 G C 1.153 176.048 174.900 -0.009 0.000 1.210 103 G CA 0.413 45.509 45.100 -0.007 0.000 0.969 103 G HN 2.024 nan 8.290 nan 0.000 0.492 104 A N -0.389 122.427 122.820 -0.007 0.000 1.887 104 A HA -0.208 4.112 4.320 -0.000 0.000 0.225 104 A C 2.556 180.132 177.584 -0.014 0.000 1.464 104 A CA 3.112 55.144 52.037 -0.007 0.000 0.717 104 A CB -1.254 17.744 19.000 -0.004 0.000 0.848 104 A HN 0.908 nan 8.150 nan 0.000 0.477 105 V N 1.412 121.315 119.914 -0.017 0.000 2.223 105 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 105 V C 0.229 176.305 176.094 -0.030 0.000 1.045 105 V CA 2.697 64.981 62.300 -0.027 0.000 1.004 105 V CB -2.090 29.717 31.823 -0.027 0.000 0.641 105 V HN 0.565 nan 8.190 nan 0.000 0.457 106 P HA -0.213 nan 4.420 nan 0.000 0.216 106 P C 1.635 178.918 177.300 -0.029 0.000 1.150 106 P CA 1.900 64.982 63.100 -0.031 0.000 0.837 106 P CB -0.099 31.586 31.700 -0.024 0.000 0.786 107 R N 0.528 121.016 120.500 -0.022 0.000 2.127 107 R HA -0.188 4.152 4.340 -0.000 0.000 0.228 107 R C 2.396 178.684 176.300 -0.021 0.000 1.125 107 R CA 2.373 58.462 56.100 -0.018 0.000 0.904 107 R CB -1.275 29.017 30.300 -0.012 0.000 0.831 107 R HN 0.046 nan 8.270 nan 0.000 0.431 108 A N 1.221 124.029 122.820 -0.019 0.000 1.870 108 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 108 A C 2.323 179.889 177.584 -0.029 0.000 1.224 108 A CA 2.279 54.304 52.037 -0.019 0.000 0.650 108 A CB -1.053 17.937 19.000 -0.017 0.000 0.836 108 A HN 0.538 nan 8.150 nan 0.000 0.454 109 I N -0.469 120.077 120.570 -0.041 0.000 2.147 109 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 109 I C 2.319 178.406 176.117 -0.050 0.000 1.059 109 I CA 1.671 62.938 61.300 -0.056 0.000 1.320 109 I CB -0.427 37.532 38.000 -0.068 0.000 1.021 109 I HN 0.347 nan 8.210 nan 0.000 0.415 110 L N -0.330 120.869 121.223 -0.041 0.000 2.270 110 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 110 L C 2.373 179.226 176.870 -0.028 0.000 1.104 110 L CA 0.823 55.641 54.840 -0.036 0.000 0.804 110 L CB -0.544 41.495 42.059 -0.033 0.000 0.937 110 L HN 0.288 nan 8.230 nan 0.000 0.450 111 E N 0.681 120.868 120.200 -0.022 0.000 2.023 111 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 111 E C 2.261 178.852 176.600 -0.014 0.000 1.003 111 E CA 1.243 57.635 56.400 -0.014 0.000 0.809 111 E CB -0.052 29.643 29.700 -0.008 0.000 0.755 111 E HN 0.408 nan 8.360 nan 0.000 0.449 112 L N 0.230 121.442 121.223 -0.019 0.000 2.217 112 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 112 L C 2.449 179.295 176.870 -0.040 0.000 1.107 112 L CA 0.583 55.411 54.840 -0.021 0.000 0.783 112 L CB -0.552 41.491 42.059 -0.025 0.000 0.919 112 L HN 0.135 nan 8.230 nan 0.000 0.442 113 A N 0.203 122.995 122.820 -0.047 0.000 2.178 113 A HA 0.043 4.362 4.320 -0.000 0.000 0.218 113 A C 1.920 179.481 177.584 -0.037 0.000 1.157 113 A CA 1.282 53.286 52.037 -0.054 0.000 0.689 113 A CB -0.580 18.388 19.000 -0.053 0.000 0.787 113 A HN 0.591 nan 8.150 nan 0.000 0.465 114 G N -2.419 106.366 108.800 -0.024 0.000 2.176 114 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 114 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 114 G C 0.187 175.081 174.900 -0.011 0.000 0.986 114 G CA 0.050 45.143 45.100 -0.012 0.000 0.643 114 G HN 0.870 nan 8.290 nan 0.000 0.522 115 V N 0.515 120.420 119.914 -0.017 0.000 2.881 115 V HA 0.635 4.755 4.120 -0.000 0.000 0.303 115 V C 1.263 177.350 176.094 -0.011 0.000 1.070 115 V CA 1.134 63.425 62.300 -0.015 0.000 1.074 115 V CB 1.458 33.268 31.823 -0.021 0.000 1.012 115 V HN 0.355 nan 8.190 nan 0.000 0.482 116 T N 0.089 114.638 114.554 -0.008 0.000 3.123 116 T HA 0.150 4.500 4.350 -0.000 0.000 0.266 116 T C -0.343 174.354 174.700 -0.006 0.000 0.873 116 T CA -0.107 61.989 62.100 -0.006 0.000 0.854 116 T CB 0.371 69.238 68.868 -0.003 0.000 1.254 116 T HN 0.684 nan 8.240 nan 0.000 0.570 117 D N 1.316 121.712 120.400 -0.007 0.000 2.389 117 D HA 0.630 5.270 4.640 -0.000 0.000 0.256 117 D C -1.337 174.957 176.300 -0.010 0.000 1.239 117 D CA -0.208 53.788 54.000 -0.007 0.000 0.925 117 D CB 1.990 42.787 40.800 -0.004 0.000 1.145 117 D HN 0.186 nan 8.370 nan 0.000 0.542 118 I N 1.423 121.986 120.570 -0.012 0.000 2.731 118 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 118 I C -1.917 174.190 176.117 -0.017 0.000 1.399 118 I CA -0.414 60.876 61.300 -0.017 0.000 1.048 118 I CB 1.753 39.739 38.000 -0.023 0.000 1.345 118 I HN 0.174 nan 8.210 nan 0.000 0.425 119 L N 6.409 127.621 121.223 -0.018 0.000 2.312 119 L HA 0.779 5.119 4.340 -0.000 0.000 0.281 119 L C -0.013 176.845 176.870 -0.020 0.000 1.070 119 L CA -0.295 54.535 54.840 -0.016 0.000 0.805 119 L CB 1.534 43.585 42.059 -0.013 0.000 1.174 119 L HN 0.751 nan 8.230 nan 0.000 0.434 120 T N -0.257 114.287 114.554 -0.017 0.000 2.900 120 T HA 0.676 5.026 4.350 -0.000 0.000 0.303 120 T C -0.930 173.763 174.700 -0.013 0.000 1.142 120 T CA -0.957 61.132 62.100 -0.018 0.000 1.007 120 T CB 2.411 71.267 68.868 -0.020 0.000 1.156 120 T HN 0.378 nan 8.240 nan 0.000 0.490 121 K N 1.239 121.633 120.400 -0.012 0.000 2.482 121 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 121 K C -0.970 175.627 176.600 -0.004 0.000 0.936 121 K CA -0.410 55.873 56.287 -0.007 0.000 0.791 121 K CB 1.931 34.428 32.500 -0.006 0.000 1.213 121 K HN 0.767 nan 8.250 nan 0.000 0.428 122 E N 4.142 124.341 120.200 -0.002 0.000 2.259 122 E HA 0.342 4.692 4.350 -0.000 0.000 0.281 122 E C -0.284 176.318 176.600 0.004 0.000 1.027 122 E CA -0.338 56.064 56.400 0.003 0.000 0.838 122 E CB 0.956 30.658 29.700 0.003 0.000 1.066 122 E HN 0.403 nan 8.360 nan 0.000 0.401 123 L N 0.883 122.111 121.223 0.007 0.000 2.177 123 L HA 0.546 4.886 4.340 -0.000 0.000 0.255 123 L C 1.222 178.096 176.870 0.007 0.000 1.065 123 L CA -0.767 54.076 54.840 0.006 0.000 0.982 123 L CB 0.445 42.507 42.059 0.004 0.000 1.559 123 L HN 0.823 nan 8.230 nan 0.000 0.492 124 G N 0.440 109.242 108.800 0.003 0.000 2.661 124 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.327 124 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.327 124 G C 0.231 175.131 174.900 0.000 0.000 1.320 124 G CA 0.511 45.611 45.100 -0.000 0.000 0.997 124 G HN 0.701 nan 8.290 nan 0.000 0.543 125 S N 0.282 115.982 115.700 -0.000 0.000 2.499 125 S HA 0.462 4.932 4.470 -0.000 0.000 0.275 125 S C 1.093 175.699 174.600 0.010 0.000 1.257 125 S CA 0.016 58.216 58.200 0.000 0.000 1.050 125 S CB 0.529 63.725 63.200 -0.007 0.000 0.937 125 S HN 0.530 nan 8.310 nan 0.000 0.490 126 R N 3.751 124.255 120.500 0.007 0.000 3.192 126 R HA 0.137 4.477 4.340 -0.000 0.000 0.264 126 R C 0.294 176.599 176.300 0.009 0.000 1.464 126 R CA -0.209 55.896 56.100 0.009 0.000 1.309 126 R CB -0.338 29.964 30.300 0.005 0.000 1.283 126 R HN 0.559 nan 8.270 nan 0.000 0.584 127 N N 1.856 120.564 118.700 0.013 0.000 2.416 127 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 127 N C -1.865 173.653 175.510 0.012 0.000 1.195 127 N CA -1.593 51.463 53.050 0.011 0.000 0.943 127 N CB 1.202 39.696 38.487 0.011 0.000 1.115 127 N HN -0.068 nan 8.380 nan 0.000 0.481 128 P HA -0.272 nan 4.420 nan 0.000 0.209 128 P C 1.633 178.920 177.300 -0.022 0.000 1.080 128 P CA 1.599 64.689 63.100 -0.017 0.000 0.971 128 P CB 0.135 31.818 31.700 -0.029 0.000 0.768 129 I N -1.295 119.239 120.570 -0.060 0.000 2.141 129 I HA -0.379 3.791 4.170 -0.000 0.000 0.243 129 I C 2.026 178.184 176.117 0.067 0.000 1.035 129 I CA 2.024 63.269 61.300 -0.092 0.000 1.302 129 I CB -0.761 37.148 38.000 -0.153 0.000 1.006 129 I HN 0.083 nan 8.210 nan 0.000 0.413 130 N N 0.177 118.933 118.700 0.093 0.000 2.300 130 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 130 N C 1.849 177.489 175.510 0.217 0.000 1.016 130 N CA 0.917 54.115 53.050 0.246 0.000 0.876 130 N CB -0.052 38.567 38.487 0.220 0.000 0.979 130 N HN 0.261 nan 8.380 nan 0.000 0.432 131 I N 1.851 122.484 120.570 0.105 0.000 2.208 131 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 131 I C 2.319 178.453 176.117 0.029 0.000 1.097 131 I CA 0.658 61.996 61.300 0.064 0.000 1.363 131 I CB -1.327 36.689 38.000 0.026 0.000 1.051 131 I HN -0.003 nan 8.210 nan 0.000 0.413 132 A N 0.384 123.210 122.820 0.010 0.000 1.829 132 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 132 A C 2.241 179.770 177.584 -0.091 0.000 1.207 132 A CA 1.685 53.692 52.037 -0.050 0.000 0.622 132 A CB -1.538 17.418 19.000 -0.074 0.000 0.846 132 A HN 0.362 nan 8.150 nan 0.000 0.447 133 Y N 0.148 120.291 120.300 -0.263 0.000 2.219 133 Y HA -0.273 4.277 4.550 -0.000 0.000 0.283 133 Y C 2.857 178.431 175.900 -0.543 0.000 1.191 133 Y CA 1.333 59.129 58.100 -0.506 0.000 1.199 133 Y CB -0.563 37.383 38.460 -0.857 0.000 0.972 133 Y HN 0.376 nan 8.280 nan 0.000 0.527 134 A N -0.686 122.053 122.820 -0.134 0.000 1.855 134 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 134 A C 2.318 179.867 177.584 -0.058 0.000 1.191 134 A CA 2.237 54.262 52.037 -0.020 0.000 0.613 134 A CB -1.281 17.789 19.000 0.116 0.000 0.829 134 A HN 0.412 nan 8.150 nan 0.000 0.442 135 T N 0.750 115.267 114.554 -0.062 0.000 2.653 135 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 135 T C 1.974 176.616 174.700 -0.096 0.000 1.035 135 T CA 1.904 63.961 62.100 -0.070 0.000 1.154 135 T CB -0.416 68.408 68.868 -0.073 0.000 0.862 135 T HN 0.323 nan 8.240 nan 0.000 0.441 136 M N 1.351 120.865 119.600 -0.145 0.000 2.352 136 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 136 M C 2.324 178.557 176.300 -0.111 0.000 1.068 136 M CA 1.682 56.889 55.300 -0.156 0.000 1.082 136 M CB -1.440 31.017 32.600 -0.238 0.000 1.262 136 M HN 0.168 nan 8.290 nan 0.000 0.444 137 E N 0.082 120.214 120.200 -0.113 0.000 2.187 137 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 137 E C 2.011 178.594 176.600 -0.028 0.000 1.004 137 E CA 1.537 57.904 56.400 -0.055 0.000 0.813 137 E CB -0.281 29.404 29.700 -0.026 0.000 0.736 137 E HN 0.540 nan 8.360 nan 0.000 0.468 138 A N 1.059 123.857 122.820 -0.037 0.000 1.835 138 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 138 A C 2.426 179.986 177.584 -0.040 0.000 1.199 138 A CA 1.397 53.413 52.037 -0.034 0.000 0.615 138 A CB -0.935 18.039 19.000 -0.044 0.000 0.838 138 A HN 0.208 nan 8.150 nan 0.000 0.444 139 L N -1.054 120.138 121.223 -0.052 0.000 1.971 139 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 139 L C 2.720 179.576 176.870 -0.025 0.000 1.072 139 L CA 2.009 56.822 54.840 -0.044 0.000 0.758 139 L CB -0.607 41.417 42.059 -0.058 0.000 0.889 139 L HN 0.457 nan 8.230 nan 0.000 0.433 140 R N 0.271 120.749 120.500 -0.036 0.000 2.388 140 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 140 R C 1.084 177.385 176.300 0.001 0.000 1.156 140 R CA 1.122 57.206 56.100 -0.025 0.000 1.036 140 R CB 0.001 30.277 30.300 -0.040 0.000 0.847 140 R HN 0.516 nan 8.270 nan 0.000 0.483 141 Q N 0.193 120.002 119.800 0.016 0.000 2.182 141 Q HA 0.228 4.568 4.340 -0.000 0.000 0.270 141 Q C -0.969 175.100 176.000 0.115 0.000 0.861 141 Q CA -0.224 55.610 55.803 0.051 0.000 1.098 141 Q CB 0.888 29.655 28.738 0.047 0.000 1.188 141 Q HN 0.261 nan 8.270 nan 0.000 0.464 142 L N 1.170 122.460 121.223 0.111 0.000 2.322 142 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 142 L C 0.015 176.984 176.870 0.165 0.000 1.036 142 L CA -0.691 54.290 54.840 0.235 0.000 0.807 142 L CB 0.908 43.040 42.059 0.121 0.000 1.226 142 L HN 0.020 nan 8.230 nan 0.000 0.433 143 R N 0.914 121.498 120.500 0.141 0.000 2.867 143 R HA 0.702 5.042 4.340 -0.000 0.000 0.268 143 R C -0.660 175.584 176.300 -0.094 0.000 1.014 143 R CA -0.746 55.312 56.100 -0.069 0.000 0.946 143 R CB 2.116 32.309 30.300 -0.178 0.000 1.208 143 R HN 0.716 nan 8.270 nan 0.000 0.477 144 T N -3.466 111.046 114.554 -0.070 0.000 2.906 144 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 144 T C 0.937 175.604 174.700 -0.054 0.000 1.061 144 T CA -0.934 61.138 62.100 -0.047 0.000 1.000 144 T CB 2.622 71.482 68.868 -0.014 0.000 1.103 144 T HN 0.583 nan 8.240 nan 0.000 0.486 145 K N 0.999 121.372 120.400 -0.044 0.000 2.097 145 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 145 K C 2.181 178.762 176.600 -0.032 0.000 1.052 145 K CA 2.130 58.394 56.287 -0.039 0.000 0.932 145 K CB -0.904 31.582 32.500 -0.024 0.000 0.716 145 K HN 0.746 nan 8.250 nan 0.000 0.455 146 A N 2.361 125.167 122.820 -0.024 0.000 1.844 146 A HA -0.248 4.072 4.320 -0.000 0.000 0.214 146 A C 1.635 179.206 177.584 -0.022 0.000 1.217 146 A CA 2.400 54.426 52.037 -0.018 0.000 0.644 146 A CB -1.305 17.687 19.000 -0.013 0.000 0.850 146 A HN 0.722 nan 8.150 nan 0.000 0.456 147 D N -0.469 119.918 120.400 -0.022 0.000 2.411 147 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 147 D C 1.275 177.556 176.300 -0.031 0.000 0.988 147 D CA 1.105 55.092 54.000 -0.022 0.000 0.938 147 D CB -0.566 40.223 40.800 -0.018 0.000 0.883 147 D HN 0.192 nan 8.370 nan 0.000 0.525 148 V N 1.233 121.123 119.914 -0.041 0.000 2.278 148 V HA -0.152 3.968 4.120 -0.000 0.000 0.238 148 V C 2.395 178.469 176.094 -0.033 0.000 1.039 148 V CA 1.631 63.903 62.300 -0.048 0.000 1.017 148 V CB -0.631 31.152 31.823 -0.067 0.000 0.657 148 V HN 0.349 nan 8.190 nan 0.000 0.462 149 E N 1.120 121.303 120.200 -0.029 0.000 2.515 149 E HA -0.239 4.111 4.350 -0.000 0.000 0.201 149 E C 2.087 178.677 176.600 -0.016 0.000 1.071 149 E CA 0.761 57.149 56.400 -0.021 0.000 0.880 149 E CB -0.360 29.329 29.700 -0.018 0.000 0.828 149 E HN 0.528 nan 8.360 nan 0.000 0.540 150 R N 1.403 121.893 120.500 -0.017 0.000 2.092 150 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 150 R C 2.077 178.370 176.300 -0.011 0.000 1.119 150 R CA 1.106 57.199 56.100 -0.013 0.000 0.970 150 R CB -0.131 30.162 30.300 -0.013 0.000 0.864 150 R HN 0.276 nan 8.270 nan 0.000 0.440 151 L N -0.006 121.208 121.223 -0.014 0.000 2.492 151 L HA 0.093 4.432 4.340 -0.000 0.000 0.223 151 L C 1.045 177.909 176.870 -0.010 0.000 1.132 151 L CA 0.490 55.323 54.840 -0.011 0.000 0.850 151 L CB -0.039 42.013 42.059 -0.012 0.000 0.966 151 L HN 0.047 nan 8.230 nan 0.000 0.454 152 R N 0.184 120.677 120.500 -0.012 0.000 3.311 152 R HA 0.165 4.505 4.340 -0.000 0.000 0.332 152 R C 0.653 176.948 176.300 -0.009 0.000 1.317 152 R CA -0.333 55.761 56.100 -0.010 0.000 1.192 152 R CB 0.364 30.657 30.300 -0.013 0.000 1.454 152 R HN 0.117 nan 8.270 nan 0.000 0.605 153 K N 0.650 121.046 120.400 -0.007 0.000 2.916 153 K HA 0.239 4.559 4.320 -0.000 0.000 0.183 153 K C 0.843 177.441 176.600 -0.005 0.000 1.138 153 K CA 0.638 56.922 56.287 -0.006 0.000 1.346 153 K CB -0.105 32.392 32.500 -0.005 0.000 1.866 153 K HN 0.392 nan 8.250 nan 0.000 0.503 154 G N 0.147 108.945 108.800 -0.004 0.000 2.314 154 G HA2 0.365 4.325 3.960 -0.000 0.000 0.286 154 G HA3 0.365 4.325 3.960 -0.000 0.000 0.286 154 G C -0.429 174.470 174.900 -0.002 0.000 1.270 154 G CA 0.361 45.460 45.100 -0.003 0.000 1.277 154 G HN 0.629 nan 8.290 nan 0.000 0.635 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440