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 1n33_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 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 0.000 176.293 176.300 -0.012 0.000 2.045 5 D CA 0.000 53.927 54.000 -0.122 0.000 0.868 5 D CB 0.000 40.603 40.800 -0.328 0.000 0.688 6 F N 1.886 121.843 119.950 0.011 0.000 2.495 6 F HA 0.295 4.822 4.527 0.000 0.000 0.365 6 F C 1.074 176.882 175.800 0.014 0.000 1.090 6 F CA -0.254 57.754 58.000 0.013 0.000 1.235 6 F CB 1.144 40.154 39.000 0.017 0.000 1.119 6 F HN -0.021 nan 8.300 nan 0.000 0.562 7 E N 3.892 124.228 120.200 0.226 0.000 2.146 7 E HA 0.171 4.521 4.350 0.000 0.000 0.282 7 E C -0.926 175.717 176.600 0.072 0.000 0.989 7 E CA -0.511 55.958 56.400 0.114 0.000 0.799 7 E CB 0.842 30.591 29.700 0.081 0.000 1.088 7 E HN 0.587 nan 8.360 nan 0.000 0.397 8 E N 3.449 123.685 120.200 0.059 0.000 2.214 8 E HA 0.365 4.715 4.350 0.000 0.000 0.274 8 E C -0.790 175.826 176.600 0.026 0.000 0.977 8 E CA -0.706 55.715 56.400 0.035 0.000 0.827 8 E CB 1.832 31.559 29.700 0.046 0.000 1.130 8 E HN 0.179 nan 8.360 nan 0.000 0.394 9 K N 2.111 122.521 120.400 0.017 0.000 2.525 9 K HA 0.308 4.628 4.320 0.000 0.000 0.254 9 K C -1.374 175.238 176.600 0.020 0.000 0.934 9 K CA -0.523 55.774 56.287 0.016 0.000 0.802 9 K CB 1.673 34.178 32.500 0.008 0.000 1.295 9 K HN 0.483 nan 8.250 nan 0.000 0.433 10 M N 7.329 126.943 119.600 0.023 0.000 2.094 10 M HA 0.180 4.660 4.480 0.000 0.000 0.348 10 M C -0.037 176.277 176.300 0.023 0.000 1.267 10 M CA -0.577 54.742 55.300 0.031 0.000 1.125 10 M CB 0.473 33.093 32.600 0.032 0.000 1.527 10 M HN 0.731 nan 8.290 nan 0.000 0.447 11 I N 5.130 125.712 120.570 0.020 0.000 2.113 11 I HA -0.087 4.083 4.170 0.000 0.000 0.238 11 I C 0.736 176.859 176.117 0.009 0.000 1.070 11 I CA 1.164 62.464 61.300 0.000 0.000 1.332 11 I CB -0.922 37.062 38.000 -0.027 0.000 1.044 11 I HN 0.684 nan 8.210 nan 0.000 0.402 12 L N -0.267 120.975 121.223 0.032 0.000 2.869 12 L HA 0.531 4.871 4.340 0.000 0.000 0.265 12 L C -1.178 175.751 176.870 0.098 0.000 1.011 12 L CA -1.299 53.570 54.840 0.048 0.000 0.913 12 L CB 1.546 43.620 42.059 0.024 0.000 1.490 12 L HN 0.208 nan 8.230 nan 0.000 0.410 13 I N -0.214 120.421 120.570 0.109 0.000 2.548 13 I HA 0.732 4.902 4.170 0.000 0.000 0.287 13 I C -0.307 175.910 176.117 0.166 0.000 1.103 13 I CA -0.714 60.681 61.300 0.158 0.000 1.049 13 I CB 2.117 40.202 38.000 0.142 0.000 1.232 13 I HN 0.930 nan 8.210 nan 0.000 0.429 14 R N 4.667 125.277 120.500 0.183 0.000 2.700 14 R HA 0.613 4.953 4.340 0.000 0.000 0.253 14 R C 0.071 176.442 176.300 0.117 0.000 1.091 14 R CA -0.988 55.194 56.100 0.136 0.000 1.104 14 R CB 1.564 31.928 30.300 0.107 0.000 1.202 14 R HN 0.679 nan 8.270 nan 0.000 0.532 15 R N 0.070 120.572 120.500 0.004 0.000 2.167 15 R HA 0.065 4.405 4.340 0.000 0.000 0.201 15 R C -0.272 175.868 176.300 -0.268 0.000 1.024 15 R CA 1.083 57.035 56.100 -0.247 0.000 1.053 15 R CB -0.059 30.160 30.300 -0.136 0.000 0.987 15 R HN 0.939 nan 8.270 nan 0.000 0.493 16 T N -0.830 113.670 114.554 -0.090 0.000 0.541 16 T HA -0.189 4.161 4.350 0.000 0.000 0.774 16 T C -1.297 173.342 174.700 -0.103 0.000 0.992 16 T CA 0.769 62.821 62.100 -0.081 0.000 4.077 16 T CB -0.505 68.311 68.868 -0.086 0.000 2.303 16 T HN 0.609 nan 8.240 nan 0.000 0.398 17 A N 2.071 124.791 122.820 -0.167 0.000 2.401 17 A HA 0.576 4.896 4.320 0.000 0.000 0.313 17 A C -0.359 177.068 177.584 -0.263 0.000 1.013 17 A CA 0.377 52.204 52.037 -0.349 0.000 1.034 17 A CB 0.930 19.604 19.000 -0.543 0.000 1.324 17 A HN 0.970 nan 8.150 nan 0.000 0.366 18 R N 2.549 122.910 120.500 -0.232 0.000 2.531 18 R HA 0.784 5.124 4.340 0.000 0.000 0.260 18 R C -0.634 175.563 176.300 -0.172 0.000 1.144 18 R CA -0.581 55.428 56.100 -0.151 0.000 1.171 18 R CB 0.573 30.815 30.300 -0.097 0.000 1.199 18 R HN 0.615 nan 8.270 nan 0.000 0.594 19 M N 1.890 121.422 119.600 -0.113 0.000 2.326 19 M HA 0.335 4.815 4.480 0.000 0.000 0.306 19 M C -0.926 175.335 176.300 -0.066 0.000 1.054 19 M CA -0.654 54.586 55.300 -0.101 0.000 0.922 19 M CB 1.953 34.502 32.600 -0.084 0.000 1.632 19 M HN 0.591 nan 8.290 nan 0.000 0.436 20 Q N 0.808 120.573 119.800 -0.059 0.000 2.458 20 Q HA 0.760 5.100 4.340 0.000 0.000 0.282 20 Q C -0.703 175.280 176.000 -0.028 0.000 1.106 20 Q CA -0.605 55.177 55.803 -0.035 0.000 0.814 20 Q CB 2.464 31.187 28.738 -0.025 0.000 1.425 20 Q HN 0.874 nan 8.270 nan 0.000 0.437 21 A N -0.150 122.659 122.820 -0.017 0.000 2.507 21 A HA 0.423 4.743 4.320 0.000 0.000 0.235 21 A C 1.224 178.802 177.584 -0.010 0.000 1.070 21 A CA 1.179 53.208 52.037 -0.013 0.000 0.768 21 A CB -0.578 18.418 19.000 -0.008 0.000 1.011 21 A HN 1.021 nan 8.150 nan 0.000 0.502 22 G N 0.744 109.540 108.800 -0.007 0.000 2.623 22 G HA2 -0.016 3.944 3.960 0.000 0.000 0.241 22 G HA3 -0.016 3.944 3.960 0.000 0.000 0.241 22 G C 1.123 176.022 174.900 -0.002 0.000 1.114 22 G CA 1.276 46.375 45.100 -0.002 0.000 0.682 22 G HN 2.355 nan 8.290 nan 0.000 0.524 23 G N -1.264 107.531 108.800 -0.009 0.000 2.766 23 G HA2 0.663 4.623 3.960 0.000 0.000 0.288 23 G HA3 0.663 4.623 3.960 0.000 0.000 0.288 23 G C -0.844 174.021 174.900 -0.058 0.000 1.408 23 G CA -0.797 44.296 45.100 -0.012 0.000 0.852 23 G HN 0.473 nan 8.290 nan 0.000 0.487 24 R N 0.769 121.216 120.500 -0.088 0.000 2.294 24 R HA 0.475 4.815 4.340 0.000 0.000 0.319 24 R C -0.705 175.407 176.300 -0.313 0.000 0.984 24 R CA -0.839 55.096 56.100 -0.275 0.000 0.861 24 R CB 1.521 31.563 30.300 -0.429 0.000 1.104 24 R HN 0.204 nan 8.270 nan 0.000 0.451 25 R N 3.417 123.731 120.500 -0.310 0.000 2.295 25 R HA 0.336 4.676 4.340 0.000 0.000 0.324 25 R C -0.438 175.728 176.300 -0.223 0.000 0.968 25 R CA -0.588 55.435 56.100 -0.128 0.000 0.837 25 R CB 0.452 30.728 30.300 -0.040 0.000 1.133 25 R HN 0.367 nan 8.270 nan 0.000 0.450 26 F N 1.211 121.124 119.950 -0.062 0.000 2.375 26 F HA 0.612 5.139 4.527 0.000 0.000 0.317 26 F C 1.271 176.982 175.800 -0.148 0.000 1.124 26 F CA -0.643 57.268 58.000 -0.149 0.000 1.050 26 F CB 0.749 39.611 39.000 -0.231 0.000 1.314 26 F HN 0.160 nan 8.300 nan 0.000 0.511 27 R N -0.792 119.653 120.500 -0.091 0.000 2.909 27 R HA 0.658 4.998 4.340 0.000 0.000 0.262 27 R C -2.091 173.963 176.300 -0.411 0.000 1.095 27 R CA -1.045 55.014 56.100 -0.067 0.000 0.965 27 R CB 1.927 32.219 30.300 -0.013 0.000 1.300 27 R HN 0.488 nan 8.270 nan 0.000 0.442 28 F N -0.927 119.036 119.950 0.022 0.000 2.596 28 F HA 0.458 4.985 4.527 0.000 0.000 0.311 28 F C 0.201 175.964 175.800 -0.061 0.000 1.116 28 F CA -0.672 57.331 58.000 0.006 0.000 0.957 28 F CB 2.419 41.422 39.000 0.005 0.000 1.250 28 F HN 0.553 nan 8.300 nan 0.000 0.444 29 G N 1.108 109.996 108.800 0.146 0.000 2.343 29 G HA2 0.663 4.623 3.960 0.000 0.000 0.319 29 G HA3 0.663 4.623 3.960 0.000 0.000 0.319 29 G C -1.474 173.504 174.900 0.129 0.000 1.126 29 G CA -0.719 44.382 45.100 0.002 0.000 0.889 29 G HN 0.863 nan 8.290 nan 0.000 0.457 30 A N 3.180 125.999 122.820 -0.001 0.000 2.340 30 A HA 0.660 4.980 4.320 0.000 0.000 0.297 30 A C -0.676 177.114 177.584 0.344 0.000 1.195 30 A CA -0.500 51.628 52.037 0.151 0.000 0.769 30 A CB 0.991 20.033 19.000 0.069 0.000 1.163 30 A HN 0.656 nan 8.150 nan 0.000 0.472 31 L N 4.584 126.021 121.223 0.357 0.000 2.276 31 L HA 0.608 4.948 4.340 0.000 0.000 0.286 31 L C -0.518 176.427 176.870 0.125 0.000 1.024 31 L CA -0.655 54.349 54.840 0.273 0.000 0.826 31 L CB 1.383 43.461 42.059 0.031 0.000 1.211 31 L HN 0.656 nan 8.230 nan 0.000 0.422 32 V N 2.870 122.853 119.914 0.115 0.000 2.960 32 V HA 0.771 4.891 4.120 0.000 0.000 0.315 32 V C -0.457 175.655 176.094 0.031 0.000 1.087 32 V CA -0.749 61.590 62.300 0.064 0.000 0.982 32 V CB 1.998 33.864 31.823 0.071 0.000 1.039 32 V HN 0.411 nan 8.190 nan 0.000 0.437 33 V N 0.826 120.743 119.914 0.004 0.000 2.588 33 V HA 0.880 5.000 4.120 0.000 0.000 0.304 33 V C -0.398 175.668 176.094 -0.048 0.000 1.042 33 V CA -0.672 61.612 62.300 -0.027 0.000 0.877 33 V CB 1.305 33.111 31.823 -0.029 0.000 0.996 33 V HN 1.303 nan 8.190 nan 0.000 0.425 34 V N 4.136 123.985 119.914 -0.109 0.000 2.487 34 V HA 1.010 5.130 4.120 0.000 0.000 0.298 34 V C 0.293 176.230 176.094 -0.262 0.000 1.028 34 V CA 0.738 62.928 62.300 -0.184 0.000 0.860 34 V CB 1.248 32.905 31.823 -0.277 0.000 0.991 34 V HN 1.509 nan 8.190 nan 0.000 0.427 35 G N 3.869 112.574 108.800 -0.158 0.000 2.660 35 G HA2 0.545 4.505 3.960 0.000 0.000 0.294 35 G HA3 0.545 4.505 3.960 0.000 0.000 0.294 35 G C -0.577 174.389 174.900 0.110 0.000 1.369 35 G CA 0.064 45.112 45.100 -0.086 0.000 0.912 35 G HN 0.767 nan 8.290 nan 0.000 0.479 36 D N -0.633 119.884 120.400 0.194 0.000 2.395 36 D HA 0.050 4.690 4.640 0.000 0.000 0.213 36 D C 1.198 177.576 176.300 0.131 0.000 1.110 36 D CA -0.526 53.640 54.000 0.278 0.000 0.835 36 D CB 0.216 41.236 40.800 0.366 0.000 0.965 36 D HN 0.331 nan 8.370 nan 0.000 0.505 37 R N -0.297 120.253 120.500 0.084 0.000 4.000 37 R HA -0.203 4.137 4.340 0.000 0.000 0.362 37 R C -0.441 175.885 176.300 0.043 0.000 1.183 37 R CA 0.860 56.990 56.100 0.050 0.000 1.011 37 R CB -2.670 27.657 30.300 0.045 0.000 1.501 37 R HN 0.522 nan 8.270 nan 0.000 0.553 38 Q N -0.704 119.129 119.800 0.056 0.000 2.563 38 Q HA 0.348 4.688 4.340 0.000 0.000 0.367 38 Q C 0.769 176.793 176.000 0.041 0.000 0.845 38 Q CA 0.276 56.104 55.803 0.042 0.000 1.077 38 Q CB 1.357 30.121 28.738 0.043 0.000 1.409 38 Q HN 0.414 nan 8.270 nan 0.000 0.396 39 G N 1.526 110.344 108.800 0.029 0.000 2.179 39 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 39 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 39 G C 0.163 175.076 174.900 0.022 0.000 0.977 39 G CA -0.052 45.059 45.100 0.019 0.000 0.641 39 G HN 0.330 nan 8.290 nan 0.000 0.533 40 R N -0.161 120.365 120.500 0.042 0.000 2.437 40 R HA 0.644 4.984 4.340 0.000 0.000 0.310 40 R C -0.257 176.030 176.300 -0.023 0.000 0.955 40 R CA -0.173 55.947 56.100 0.033 0.000 0.851 40 R CB 2.455 32.822 30.300 0.112 0.000 1.161 40 R HN 0.618 nan 8.270 nan 0.000 0.446 41 V N -1.213 118.659 119.914 -0.070 0.000 3.049 41 V HA 0.941 5.061 4.120 0.000 0.000 0.309 41 V C -0.342 175.672 176.094 -0.133 0.000 1.148 41 V CA -0.982 61.250 62.300 -0.114 0.000 0.990 41 V CB 2.167 33.949 31.823 -0.067 0.000 1.039 41 V HN 0.825 nan 8.190 nan 0.000 0.430 42 G N 1.774 110.475 108.800 -0.164 0.000 2.638 42 G HA2 0.668 4.628 3.960 0.000 0.000 0.302 42 G HA3 0.668 4.628 3.960 0.000 0.000 0.302 42 G C -1.816 173.037 174.900 -0.079 0.000 1.365 42 G CA -0.794 44.229 45.100 -0.129 0.000 0.987 42 G HN 0.896 nan 8.290 nan 0.000 0.495 43 L N 1.698 122.902 121.223 -0.033 0.000 2.313 43 L HA 0.778 5.118 4.340 0.000 0.000 0.283 43 L C 0.276 177.184 176.870 0.064 0.000 1.013 43 L CA -0.706 54.141 54.840 0.011 0.000 0.816 43 L CB 1.699 43.775 42.059 0.029 0.000 1.236 43 L HN 0.679 nan 8.230 nan 0.000 0.419 44 G N 3.285 112.142 108.800 0.095 0.000 2.590 44 G HA2 0.520 4.480 3.960 0.000 0.000 0.310 44 G HA3 0.520 4.480 3.960 0.000 0.000 0.310 44 G C -1.921 173.134 174.900 0.257 0.000 1.347 44 G CA -0.261 44.940 45.100 0.168 0.000 0.963 44 G HN 0.348 nan 8.290 nan 0.000 0.494 45 F N 2.540 122.491 119.950 0.003 0.000 2.500 45 F HA 0.707 5.234 4.527 0.000 0.000 0.349 45 F C 0.235 176.007 175.800 -0.047 0.000 1.127 45 F CA -1.391 56.592 58.000 -0.029 0.000 0.998 45 F CB 1.900 40.864 39.000 -0.060 0.000 1.237 45 F HN 0.612 nan 8.300 nan 0.000 0.439 46 G N 4.772 113.436 108.800 -0.226 0.000 2.590 46 G HA2 0.571 4.531 3.960 0.000 0.000 0.310 46 G HA3 0.571 4.531 3.960 0.000 0.000 0.310 46 G C -1.551 173.177 174.900 -0.286 0.000 1.347 46 G CA -0.848 44.169 45.100 -0.137 0.000 0.963 46 G HN 0.419 nan 8.290 nan 0.000 0.494 47 K N 0.556 120.816 120.400 -0.234 0.000 2.206 47 K HA 0.801 5.121 4.320 0.000 0.000 0.264 47 K C -0.107 176.489 176.600 -0.005 0.000 0.967 47 K CA -0.255 55.935 56.287 -0.160 0.000 0.844 47 K CB 2.292 34.688 32.500 -0.172 0.000 1.099 47 K HN 0.746 nan 8.250 nan 0.000 0.441 48 A N 2.972 125.830 122.820 0.064 0.000 2.594 48 A HA 0.543 4.863 4.320 0.000 0.000 0.295 48 A C -2.155 175.531 177.584 0.171 0.000 1.071 48 A CA -1.417 50.675 52.037 0.091 0.000 0.685 48 A CB 0.884 19.918 19.000 0.058 0.000 1.285 48 A HN 0.519 nan 8.150 nan 0.000 0.405 49 P HA -0.192 nan 4.420 nan 0.000 0.217 49 P C 0.221 177.659 177.300 0.231 0.000 1.162 49 P CA 1.544 64.750 63.100 0.177 0.000 0.901 49 P CB 0.162 31.921 31.700 0.098 0.000 0.793 50 E N -1.662 118.567 120.200 0.048 0.000 2.235 50 E HA 0.236 4.586 4.350 0.000 0.000 0.265 50 E C 1.385 177.772 176.600 -0.354 0.000 0.940 50 E CA -0.912 55.383 56.400 -0.175 0.000 0.819 50 E CB 1.890 31.514 29.700 -0.127 0.000 1.206 50 E HN -0.316 nan 8.360 nan 0.000 0.409 51 V N 2.228 121.706 119.914 -0.727 0.000 2.222 51 V HA -0.259 3.861 4.120 0.000 0.000 0.252 51 V C -1.187 174.772 176.094 -0.224 0.000 1.060 51 V CA 2.223 64.192 62.300 -0.552 0.000 1.027 51 V CB -1.524 30.000 31.823 -0.499 0.000 0.644 51 V HN 0.644 nan 8.190 nan 0.000 0.448 52 P HA -0.176 nan 4.420 nan 0.000 0.207 52 P C 1.736 179.002 177.300 -0.057 0.000 0.926 52 P CA 1.415 64.460 63.100 -0.091 0.000 0.982 52 P CB -0.320 31.330 31.700 -0.083 0.000 0.686 53 L N -1.249 119.946 121.223 -0.047 0.000 2.230 53 L HA -0.332 4.008 4.340 0.000 0.000 0.223 53 L C 2.332 179.205 176.870 0.005 0.000 1.091 53 L CA 2.661 57.490 54.840 -0.019 0.000 0.807 53 L CB -2.224 39.825 42.059 -0.015 0.000 0.896 53 L HN 0.041 nan 8.230 nan 0.000 0.445 54 A N -0.406 122.411 122.820 -0.005 0.000 1.824 54 A HA -0.137 4.183 4.320 0.000 0.000 0.215 54 A C 2.312 179.916 177.584 0.033 0.000 1.209 54 A CA 2.130 54.178 52.037 0.018 0.000 0.614 54 A CB -1.169 17.840 19.000 0.015 0.000 0.852 54 A HN 0.151 nan 8.150 nan 0.000 0.447 55 V N -0.049 119.875 119.914 0.018 0.000 2.226 55 V HA -0.414 3.706 4.120 0.000 0.000 0.254 55 V C 2.744 178.873 176.094 0.059 0.000 1.065 55 V CA 2.680 65.002 62.300 0.037 0.000 1.039 55 V CB -1.310 30.522 31.823 0.014 0.000 0.653 55 V HN 0.622 nan 8.190 nan 0.000 0.450 56 Q N -0.152 119.673 119.800 0.043 0.000 2.077 56 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 56 Q C 2.268 178.328 176.000 0.101 0.000 0.989 56 Q CA 2.167 58.004 55.803 0.057 0.000 0.853 56 Q CB -0.571 28.181 28.738 0.024 0.000 0.907 56 Q HN 0.676 nan 8.270 nan 0.000 0.418 57 K N -0.340 120.122 120.400 0.104 0.000 2.063 57 K HA -0.156 4.164 4.320 0.000 0.000 0.208 57 K C 1.895 178.663 176.600 0.279 0.000 1.048 57 K CA 1.217 57.606 56.287 0.171 0.000 0.928 57 K CB -0.207 32.392 32.500 0.165 0.000 0.713 57 K HN 0.223 nan 8.250 nan 0.000 0.442 58 A N 0.798 123.752 122.820 0.223 0.000 1.865 58 A HA -0.109 4.211 4.320 0.000 0.000 0.217 58 A C 2.330 180.040 177.584 0.211 0.000 1.191 58 A CA 2.065 54.246 52.037 0.241 0.000 0.623 58 A CB -1.550 17.548 19.000 0.163 0.000 0.826 58 A HN 0.541 nan 8.150 nan 0.000 0.444 59 G N -1.116 107.773 108.800 0.148 0.000 2.672 59 G HA2 -0.396 3.564 3.960 0.000 0.000 0.218 59 G HA3 -0.396 3.564 3.960 0.000 0.000 0.218 59 G C 1.531 176.505 174.900 0.124 0.000 1.238 59 G CA 1.619 46.787 45.100 0.115 0.000 0.791 59 G HN 0.675 nan 8.290 nan 0.000 0.606 60 Y N 0.417 120.722 120.300 0.009 0.000 2.181 60 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 60 Y C 2.518 178.383 175.900 -0.058 0.000 1.179 60 Y CA 1.805 59.873 58.100 -0.054 0.000 1.179 60 Y CB -0.472 37.904 38.460 -0.140 0.000 0.973 60 Y HN 0.288 nan 8.280 nan 0.000 0.519 61 Y N -0.566 119.652 120.300 -0.136 0.000 2.263 61 Y HA -0.013 4.537 4.550 0.000 0.000 0.292 61 Y C 2.652 178.463 175.900 -0.148 0.000 1.130 61 Y CA 1.053 59.027 58.100 -0.209 0.000 1.179 61 Y CB -0.977 37.461 38.460 -0.037 0.000 0.998 61 Y HN 0.221 nan 8.280 nan 0.000 0.532 62 A N -0.165 122.706 122.820 0.084 0.000 1.930 62 A HA -0.164 4.156 4.320 0.000 0.000 0.217 62 A C 2.181 179.719 177.584 -0.077 0.000 1.175 62 A CA 1.352 53.395 52.037 0.011 0.000 0.627 62 A CB -0.382 18.622 19.000 0.007 0.000 0.815 62 A HN 0.225 nan 8.150 nan 0.000 0.443 63 R N -0.074 120.375 120.500 -0.084 0.000 2.117 63 R HA -0.033 4.307 4.340 0.000 0.000 0.243 63 R C 0.699 176.950 176.300 -0.082 0.000 1.143 63 R CA 1.146 57.194 56.100 -0.086 0.000 0.968 63 R CB -0.499 29.812 30.300 0.020 0.000 0.863 63 R HN 0.450 nan 8.270 nan 0.000 0.444 64 R N 0.159 120.591 120.500 -0.115 0.000 2.546 64 R HA 0.197 4.537 4.340 0.000 0.000 0.266 64 R C 0.076 176.345 176.300 -0.051 0.000 1.086 64 R CA -0.205 55.846 56.100 -0.082 0.000 1.160 64 R CB 0.187 30.413 30.300 -0.124 0.000 1.138 64 R HN 0.199 nan 8.270 nan 0.000 0.567 65 N N 0.126 118.807 118.700 -0.032 0.000 2.753 65 N HA -0.146 4.594 4.740 0.000 0.000 0.252 65 N C -1.316 174.166 175.510 -0.046 0.000 1.071 65 N CA 0.350 53.382 53.050 -0.030 0.000 0.690 65 N CB -0.372 38.103 38.487 -0.020 0.000 0.906 65 N HN 0.394 nan 8.380 nan 0.000 0.552 66 M N 0.643 120.218 119.600 -0.043 0.000 2.314 66 M HA 0.453 4.933 4.480 0.000 0.000 0.342 66 M C 0.103 176.382 176.300 -0.035 0.000 1.171 66 M CA -0.805 54.461 55.300 -0.056 0.000 1.098 66 M CB 1.509 34.086 32.600 -0.038 0.000 1.559 66 M HN 0.053 nan 8.290 nan 0.000 0.459 67 V N 2.103 121.992 119.914 -0.041 0.000 2.495 67 V HA 0.263 4.383 4.120 0.000 0.000 0.298 67 V C -0.123 175.961 176.094 -0.016 0.000 1.031 67 V CA -0.711 61.573 62.300 -0.027 0.000 0.871 67 V CB 1.758 33.561 31.823 -0.033 0.000 0.988 67 V HN 0.770 nan 8.190 nan 0.000 0.432 68 E N 4.079 124.275 120.200 -0.006 0.000 1.998 68 E HA 0.278 4.628 4.350 0.000 0.000 0.257 68 E C -0.643 175.953 176.600 -0.006 0.000 1.038 68 E CA -0.296 56.105 56.400 0.002 0.000 0.869 68 E CB 0.653 30.357 29.700 0.008 0.000 1.135 68 E HN 0.446 nan 8.360 nan 0.000 0.430 69 V N 6.994 126.903 119.914 -0.009 0.000 2.425 69 V HA 0.121 4.241 4.120 0.000 0.000 0.276 69 V C -1.834 174.248 176.094 -0.019 0.000 1.017 69 V CA -1.166 61.124 62.300 -0.017 0.000 1.062 69 V CB 0.626 32.439 31.823 -0.016 0.000 0.997 69 V HN 0.619 nan 8.190 nan 0.000 0.476 70 P HA 0.115 nan 4.420 nan 0.000 0.235 70 P C 0.413 177.690 177.300 -0.039 0.000 1.720 70 P CA 0.029 63.108 63.100 -0.035 0.000 1.003 70 P CB -0.084 31.586 31.700 -0.050 0.000 1.968 71 L N 0.787 121.995 121.223 -0.025 0.000 2.535 71 L HA -0.132 4.208 4.340 0.000 0.000 0.301 71 L C 1.313 178.167 176.870 -0.026 0.000 1.275 71 L CA 1.163 55.989 54.840 -0.023 0.000 0.843 71 L CB 0.181 42.234 42.059 -0.010 0.000 1.094 71 L HN 0.333 nan 8.230 nan 0.000 0.532 72 Q N 3.008 122.793 119.800 -0.025 0.000 2.507 72 Q HA 0.110 4.450 4.340 0.000 0.000 0.317 72 Q C -0.656 175.335 176.000 -0.015 0.000 0.798 72 Q CA -0.033 55.757 55.803 -0.023 0.000 1.063 72 Q CB 0.343 29.061 28.738 -0.034 0.000 1.410 72 Q HN 0.779 nan 8.270 nan 0.000 0.386 73 N N -0.781 117.913 118.700 -0.010 0.000 3.186 73 N HA -0.162 4.578 4.740 0.000 0.000 0.248 73 N C 0.484 175.991 175.510 -0.005 0.000 1.108 73 N CA 0.357 53.403 53.050 -0.006 0.000 0.674 73 N CB -0.965 37.519 38.487 -0.005 0.000 1.073 73 N HN 0.689 nan 8.380 nan 0.000 0.571 74 G N -0.797 108.000 108.800 -0.005 0.000 2.245 74 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 74 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 74 G C 0.181 175.077 174.900 -0.006 0.000 0.985 74 G CA 1.154 46.252 45.100 -0.004 0.000 0.625 74 G HN 0.710 nan 8.290 nan 0.000 0.536 75 T N 0.421 114.969 114.554 -0.010 0.000 2.916 75 T HA 0.646 4.996 4.350 0.000 0.000 0.292 75 T C 0.698 175.384 174.700 -0.024 0.000 1.055 75 T CA -0.235 61.858 62.100 -0.012 0.000 1.009 75 T CB 1.069 69.932 68.868 -0.008 0.000 1.118 75 T HN 0.946 nan 8.240 nan 0.000 0.497 76 I N 2.362 122.914 120.570 -0.029 0.000 2.945 76 I HA 0.437 4.607 4.170 0.000 0.000 0.292 76 I C -1.385 174.682 176.117 -0.083 0.000 1.093 76 I CA -1.975 59.290 61.300 -0.058 0.000 1.336 76 I CB 0.419 38.386 38.000 -0.054 0.000 1.435 76 I HN 0.433 nan 8.210 nan 0.000 0.593 77 P HA -0.179 nan 4.420 nan 0.000 0.202 77 P C 0.122 177.337 177.300 -0.143 0.000 1.149 77 P CA 1.831 64.806 63.100 -0.208 0.000 0.931 77 P CB -0.238 31.230 31.700 -0.387 0.000 0.762 78 H N -1.140 117.932 119.070 0.003 0.000 3.641 78 H HA 0.672 5.228 4.556 0.000 0.000 0.241 78 H C -0.370 174.960 175.328 0.003 0.000 1.629 78 H CA -0.926 55.124 56.048 0.003 0.000 1.609 78 H CB -0.533 29.231 29.762 0.003 0.000 1.016 78 H HN -0.038 nan 8.280 nan 0.000 0.866 79 E N 0.119 120.503 120.200 0.307 0.000 2.210 79 E HA 0.489 4.839 4.350 0.000 0.000 0.266 79 E C -1.022 175.654 176.600 0.127 0.000 0.883 79 E CA -0.786 55.712 56.400 0.164 0.000 0.761 79 E CB 2.001 31.745 29.700 0.073 0.000 1.156 79 E HN 0.540 nan 8.360 nan 0.000 0.412 80 I N -1.562 119.077 120.570 0.115 0.000 2.797 80 I HA 0.562 4.732 4.170 0.000 0.000 0.307 80 I C -0.483 175.658 176.117 0.041 0.000 1.033 80 I CA -1.133 60.208 61.300 0.067 0.000 1.071 80 I CB 1.512 39.569 38.000 0.094 0.000 1.255 80 I HN 0.365 nan 8.210 nan 0.000 0.445 81 E N 2.573 122.789 120.200 0.026 0.000 2.373 81 E HA 0.496 4.846 4.350 0.000 0.000 0.251 81 E C -1.550 175.068 176.600 0.029 0.000 0.923 81 E CA -0.609 55.806 56.400 0.024 0.000 0.798 81 E CB 2.714 32.423 29.700 0.014 0.000 1.303 81 E HN 0.485 nan 8.360 nan 0.000 0.412 82 V N 2.912 122.851 119.914 0.042 0.000 2.483 82 V HA 0.278 4.398 4.120 0.000 0.000 0.295 82 V C -0.860 175.279 176.094 0.075 0.000 1.035 82 V CA -0.431 61.904 62.300 0.058 0.000 0.896 82 V CB 1.647 33.511 31.823 0.068 0.000 0.986 82 V HN 0.578 nan 8.190 nan 0.000 0.447 83 E N 6.336 126.582 120.200 0.076 0.000 2.092 83 E HA 0.308 4.658 4.350 0.000 0.000 0.271 83 E C -1.402 175.269 176.600 0.118 0.000 0.919 83 E CA -0.220 56.225 56.400 0.074 0.000 0.760 83 E CB 1.800 31.516 29.700 0.027 0.000 1.106 83 E HN 0.571 nan 8.360 nan 0.000 0.408 84 F N 3.497 123.451 119.950 0.007 0.000 2.430 84 F HA 0.465 4.992 4.527 0.000 0.000 0.362 84 F C 0.794 176.603 175.800 0.016 0.000 1.103 84 F CA 0.217 58.224 58.000 0.013 0.000 1.045 84 F CB 0.449 39.466 39.000 0.028 0.000 1.276 84 F HN 0.700 nan 8.300 nan 0.000 0.444 85 G N 3.809 112.313 108.800 -0.493 0.000 2.531 85 G HA2 -0.300 3.660 3.960 0.000 0.000 0.274 85 G HA3 -0.300 3.660 3.960 0.000 0.000 0.274 85 G C 0.836 175.673 174.900 -0.106 0.000 1.159 85 G CA 0.238 45.133 45.100 -0.341 0.000 0.969 85 G HN 1.413 nan 8.290 nan 0.000 0.554 86 A N -0.320 122.479 122.820 -0.035 0.000 2.178 86 A HA 0.616 4.936 4.320 0.000 0.000 0.211 86 A C 1.495 179.096 177.584 0.028 0.000 1.157 86 A CA 1.894 53.928 52.037 -0.005 0.000 0.780 86 A CB -0.141 18.859 19.000 -0.001 0.000 0.828 86 A HN 1.372 nan 8.150 nan 0.000 0.476 87 S N -0.075 115.670 115.700 0.074 0.000 2.585 87 S HA 0.502 4.972 4.470 0.000 0.000 0.277 87 S C -0.206 174.452 174.600 0.096 0.000 1.241 87 S CA -0.515 57.740 58.200 0.091 0.000 1.041 87 S CB 1.385 64.661 63.200 0.126 0.000 0.987 87 S HN 0.460 nan 8.310 nan 0.000 0.512 88 K N 2.061 122.499 120.400 0.065 0.000 2.371 88 K HA 0.594 4.914 4.320 0.000 0.000 0.251 88 K C -1.675 174.952 176.600 0.045 0.000 0.934 88 K CA -0.638 55.682 56.287 0.055 0.000 0.798 88 K CB 1.019 33.539 32.500 0.033 0.000 1.204 88 K HN 0.419 nan 8.250 nan 0.000 0.427 89 I N 4.190 124.787 120.570 0.044 0.000 2.582 89 I HA 0.388 4.558 4.170 0.000 0.000 0.292 89 I C -1.485 174.648 176.117 0.027 0.000 1.066 89 I CA -0.908 60.410 61.300 0.030 0.000 1.053 89 I CB 2.164 40.179 38.000 0.026 0.000 1.241 89 I HN 0.398 nan 8.210 nan 0.000 0.421 90 V N 7.788 127.714 119.914 0.020 0.000 2.407 90 V HA 0.469 4.589 4.120 0.000 0.000 0.291 90 V C -0.257 175.849 176.094 0.020 0.000 1.018 90 V CA -0.551 61.762 62.300 0.021 0.000 0.842 90 V CB 1.975 33.808 31.823 0.017 0.000 0.996 90 V HN 0.449 nan 8.190 nan 0.000 0.426 91 L N 5.202 126.440 121.223 0.026 0.000 2.313 91 L HA 0.646 4.986 4.340 0.000 0.000 0.283 91 L C -0.231 176.660 176.870 0.034 0.000 1.013 91 L CA -0.461 54.395 54.840 0.026 0.000 0.816 91 L CB 1.785 43.860 42.059 0.027 0.000 1.236 91 L HN 0.520 nan 8.230 nan 0.000 0.419 92 K N 5.496 125.912 120.400 0.026 0.000 2.397 92 K HA 0.518 4.838 4.320 0.000 0.000 0.253 92 K C -2.597 174.015 176.600 0.021 0.000 0.932 92 K CA -1.772 54.532 56.287 0.028 0.000 0.795 92 K CB 2.546 35.059 32.500 0.021 0.000 1.159 92 K HN 0.175 nan 8.250 nan 0.000 0.424 93 P HA 0.140 nan 4.420 nan 0.000 0.272 93 P C -1.275 176.032 177.300 0.011 0.000 1.230 93 P CA -0.236 62.873 63.100 0.014 0.000 0.788 93 P CB 1.390 33.100 31.700 0.017 0.000 0.949 94 A N 0.921 123.745 122.820 0.006 0.000 2.593 94 A HA 0.723 5.043 4.320 0.000 0.000 0.290 94 A C -0.690 176.896 177.584 0.004 0.000 1.126 94 A CA -0.615 51.425 52.037 0.006 0.000 0.695 94 A CB 1.106 20.109 19.000 0.005 0.000 1.290 94 A HN 0.574 nan 8.150 nan 0.000 0.414 95 A N 0.500 123.323 122.820 0.004 0.000 2.272 95 A HA 0.742 5.062 4.320 0.000 0.000 0.275 95 A C -2.541 175.045 177.584 0.002 0.000 1.096 95 A CA -1.360 50.679 52.037 0.003 0.000 0.822 95 A CB -0.547 18.456 19.000 0.004 0.000 1.088 95 A HN 0.515 nan 8.150 nan 0.000 0.495 96 P HA 0.327 nan 4.420 nan 0.000 0.272 96 P C 0.942 178.243 177.300 0.002 0.000 1.240 96 P CA 1.499 64.600 63.100 0.002 0.000 0.791 96 P CB 0.542 32.242 31.700 0.001 0.000 0.978 97 G N -0.023 108.778 108.800 0.002 0.000 2.189 97 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 97 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 97 G C 1.075 175.977 174.900 0.002 0.000 0.975 97 G CA 0.946 46.047 45.100 0.002 0.000 0.644 97 G HN 0.505 nan 8.290 nan 0.000 0.537 98 T N 0.141 114.696 114.554 0.002 0.000 2.851 98 T HA 0.415 4.765 4.350 0.000 0.000 0.262 98 T C 1.920 176.622 174.700 0.002 0.000 1.043 98 T CA 2.040 64.142 62.100 0.002 0.000 1.140 98 T CB -0.305 68.565 68.868 0.003 0.000 0.872 98 T HN 2.205 nan 8.240 nan 0.000 0.446 99 G N 0.559 109.360 108.800 0.002 0.000 2.627 99 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 99 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 99 G C -0.647 174.254 174.900 0.001 0.000 1.331 99 G CA -0.576 44.525 45.100 0.002 0.000 0.891 99 G HN 0.635 nan 8.290 nan 0.000 0.539 100 V N 0.105 120.020 119.914 0.001 0.000 2.294 100 V HA 0.545 4.665 4.120 0.000 0.000 0.272 100 V C 0.662 176.756 176.094 0.000 0.000 1.027 100 V CA -0.451 61.850 62.300 0.000 0.000 0.823 100 V CB 1.038 32.861 31.823 -0.000 0.000 1.030 100 V HN 0.640 nan 8.190 nan 0.000 0.457 101 I N 4.821 125.392 120.570 0.001 0.000 2.276 101 I HA 0.706 4.876 4.170 0.000 0.000 0.290 101 I C 0.576 176.694 176.117 0.001 0.000 1.109 101 I CA 0.278 61.578 61.300 0.001 0.000 1.229 101 I CB 0.402 38.404 38.000 0.002 0.000 1.452 101 I HN 0.770 nan 8.210 nan 0.000 0.497 102 A N 4.116 126.936 122.820 -0.001 0.000 2.568 102 A HA 0.848 5.168 4.320 0.000 0.000 0.291 102 A C -0.288 177.293 177.584 -0.004 0.000 1.159 102 A CA -0.594 51.441 52.037 -0.002 0.000 0.679 102 A CB 0.766 19.763 19.000 -0.004 0.000 1.285 102 A HN 0.535 nan 8.150 nan 0.000 0.428 103 G N -0.937 107.859 108.800 -0.006 0.000 2.444 103 G HA2 0.576 4.536 3.960 0.000 0.000 0.268 103 G HA3 0.576 4.536 3.960 0.000 0.000 0.268 103 G C 1.116 176.010 174.900 -0.011 0.000 1.203 103 G CA 0.496 45.591 45.100 -0.008 0.000 0.835 103 G HN 1.848 nan 8.290 nan 0.000 0.543 104 A N 1.541 124.354 122.820 -0.011 0.000 1.954 104 A HA -0.166 4.154 4.320 0.000 0.000 0.222 104 A C 2.483 180.056 177.584 -0.018 0.000 1.199 104 A CA 2.463 54.493 52.037 -0.012 0.000 0.657 104 A CB -0.652 18.342 19.000 -0.010 0.000 0.823 104 A HN 0.646 nan 8.150 nan 0.000 0.463 105 V N -0.025 119.874 119.914 -0.025 0.000 2.221 105 V HA -0.140 3.980 4.120 0.000 0.000 0.242 105 V C -0.006 176.068 176.094 -0.033 0.000 1.041 105 V CA 2.208 64.486 62.300 -0.037 0.000 0.995 105 V CB -1.789 30.003 31.823 -0.052 0.000 0.635 105 V HN 0.358 nan 8.190 nan 0.000 0.448 106 P HA -0.184 nan 4.420 nan 0.000 0.217 106 P C 1.602 178.891 177.300 -0.018 0.000 1.148 106 P CA 1.543 64.629 63.100 -0.024 0.000 0.828 106 P CB -0.074 31.617 31.700 -0.016 0.000 0.783 107 R N 0.185 120.676 120.500 -0.015 0.000 2.155 107 R HA -0.140 4.200 4.340 0.000 0.000 0.215 107 R C 2.122 178.415 176.300 -0.012 0.000 1.123 107 R CA 1.896 57.990 56.100 -0.011 0.000 0.882 107 R CB -1.298 28.997 30.300 -0.008 0.000 0.789 107 R HN 0.003 nan 8.270 nan 0.000 0.452 108 A N 1.053 123.865 122.820 -0.012 0.000 1.968 108 A HA -0.302 4.018 4.320 0.000 0.000 0.227 108 A C 2.298 179.873 177.584 -0.015 0.000 1.381 108 A CA 2.526 54.556 52.037 -0.012 0.000 0.697 108 A CB -1.119 17.873 19.000 -0.013 0.000 0.836 108 A HN 0.571 nan 8.150 nan 0.000 0.497 109 I N -1.028 119.529 120.570 -0.022 0.000 2.163 109 I HA -0.245 3.925 4.170 0.000 0.000 0.240 109 I C 2.511 178.616 176.117 -0.021 0.000 1.081 109 I CA 1.419 62.703 61.300 -0.027 0.000 1.353 109 I CB -0.365 37.615 38.000 -0.034 0.000 1.054 109 I HN 0.334 nan 8.210 nan 0.000 0.407 110 L N 0.345 121.557 121.223 -0.017 0.000 2.046 110 L HA -0.223 4.117 4.340 0.000 0.000 0.208 110 L C 2.556 179.421 176.870 -0.007 0.000 1.077 110 L CA 1.452 56.284 54.840 -0.012 0.000 0.747 110 L CB -0.604 41.450 42.059 -0.010 0.000 0.896 110 L HN 0.286 nan 8.230 nan 0.000 0.432 111 E N 0.358 120.554 120.200 -0.006 0.000 2.013 111 E HA -0.257 4.093 4.350 0.000 0.000 0.202 111 E C 2.043 178.644 176.600 0.002 0.000 1.018 111 E CA 1.351 57.751 56.400 -0.001 0.000 0.834 111 E CB -0.328 29.373 29.700 0.001 0.000 0.770 111 E HN 0.439 nan 8.360 nan 0.000 0.459 112 L N 0.613 121.836 121.223 0.000 0.000 2.642 112 L HA -0.072 4.268 4.340 0.000 0.000 0.236 112 L C 2.205 179.076 176.870 0.001 0.000 1.169 112 L CA 0.114 54.956 54.840 0.005 0.000 0.851 112 L CB -0.521 41.536 42.059 -0.003 0.000 0.968 112 L HN 0.162 nan 8.230 nan 0.000 0.453 113 A N 0.038 122.855 122.820 -0.004 0.000 1.898 113 A HA 0.242 4.562 4.320 0.000 0.000 0.214 113 A C 1.997 179.584 177.584 0.005 0.000 1.183 113 A CA 1.422 53.455 52.037 -0.006 0.000 0.622 113 A CB -0.157 18.836 19.000 -0.012 0.000 0.824 113 A HN 0.471 nan 8.150 nan 0.000 0.444 114 G N -2.652 106.152 108.800 0.006 0.000 2.421 114 G HA2 -0.091 3.869 3.960 0.000 0.000 0.188 114 G HA3 -0.091 3.869 3.960 0.000 0.000 0.188 114 G C 0.217 175.119 174.900 0.004 0.000 1.001 114 G CA 0.002 45.108 45.100 0.010 0.000 0.693 114 G HN 0.618 nan 8.290 nan 0.000 0.479 115 V N 0.999 120.912 119.914 -0.001 0.000 2.999 115 V HA 0.529 4.649 4.120 0.000 0.000 0.307 115 V C 1.440 177.533 176.094 -0.001 0.000 1.084 115 V CA 1.827 64.125 62.300 -0.003 0.000 1.155 115 V CB 1.580 33.399 31.823 -0.006 0.000 0.975 115 V HN 0.374 nan 8.190 nan 0.000 0.490 116 T N 1.327 115.880 114.554 -0.001 0.000 3.326 116 T HA 0.193 4.543 4.350 0.000 0.000 0.302 116 T C -0.476 174.224 174.700 0.000 0.000 0.908 116 T CA -0.073 62.027 62.100 0.001 0.000 0.933 116 T CB -0.228 68.641 68.868 0.002 0.000 1.194 116 T HN 0.798 nan 8.240 nan 0.000 0.585 117 D N 1.271 121.670 120.400 -0.000 0.000 2.333 117 D HA 0.390 5.030 4.640 0.000 0.000 0.225 117 D C -1.418 174.882 176.300 0.001 0.000 1.345 117 D CA -0.151 53.850 54.000 0.000 0.000 0.971 117 D CB 1.613 42.413 40.800 0.001 0.000 1.451 117 D HN 0.379 nan 8.370 nan 0.000 0.561 118 I N 0.976 121.547 120.570 0.002 0.000 2.984 118 I HA 0.391 4.561 4.170 0.000 0.000 0.303 118 I C -1.761 174.358 176.117 0.004 0.000 1.381 118 I CA -0.680 60.622 61.300 0.003 0.000 0.988 118 I CB 2.494 40.495 38.000 0.001 0.000 1.307 118 I HN 0.154 nan 8.210 nan 0.000 0.460 119 L N 4.499 125.726 121.223 0.007 0.000 2.313 119 L HA 0.588 4.928 4.340 0.000 0.000 0.283 119 L C -0.635 176.241 176.870 0.009 0.000 1.013 119 L CA -0.322 54.522 54.840 0.007 0.000 0.816 119 L CB 1.843 43.908 42.059 0.009 0.000 1.236 119 L HN 0.522 nan 8.230 nan 0.000 0.419 120 T N 2.063 116.621 114.554 0.006 0.000 2.887 120 T HA 0.575 4.925 4.350 0.000 0.000 0.288 120 T C -0.953 173.750 174.700 0.006 0.000 1.021 120 T CA -0.689 61.415 62.100 0.006 0.000 1.000 120 T CB 2.048 70.917 68.868 0.002 0.000 1.034 120 T HN 0.273 nan 8.240 nan 0.000 0.467 121 K N 2.418 122.822 120.400 0.007 0.000 2.656 121 K HA 0.254 4.574 4.320 0.000 0.000 0.253 121 K C -1.122 175.483 176.600 0.008 0.000 1.002 121 K CA -0.300 55.991 56.287 0.007 0.000 0.880 121 K CB 1.003 33.508 32.500 0.008 0.000 1.232 121 K HN 0.526 nan 8.250 nan 0.000 0.456 122 E N 4.604 124.808 120.200 0.006 0.000 2.217 122 E HA 0.251 4.601 4.350 0.000 0.000 0.279 122 E C -0.373 176.232 176.600 0.009 0.000 1.068 122 E CA -0.163 56.241 56.400 0.007 0.000 0.882 122 E CB 0.716 30.418 29.700 0.002 0.000 1.039 122 E HN 0.387 nan 8.360 nan 0.000 0.418 123 L N 1.965 123.196 121.223 0.014 0.000 2.341 123 L HA 0.634 4.974 4.340 0.000 0.000 0.267 123 L C 0.834 177.714 176.870 0.017 0.000 1.009 123 L CA -0.652 54.196 54.840 0.013 0.000 0.819 123 L CB 1.768 43.835 42.059 0.013 0.000 1.323 123 L HN 0.850 nan 8.230 nan 0.000 0.425 124 G N 1.060 109.868 108.800 0.013 0.000 2.496 124 G HA2 -0.284 3.676 3.960 0.000 0.000 0.243 124 G HA3 -0.284 3.676 3.960 0.000 0.000 0.243 124 G C 0.125 175.033 174.900 0.013 0.000 1.176 124 G CA 0.164 45.273 45.100 0.014 0.000 0.940 124 G HN 0.824 nan 8.290 nan 0.000 0.573 125 S N -0.526 115.185 115.700 0.019 0.000 2.659 125 S HA 0.475 4.945 4.470 0.000 0.000 0.243 125 S C 1.359 175.967 174.600 0.013 0.000 1.375 125 S CA 1.833 60.042 58.200 0.016 0.000 0.991 125 S CB 0.285 63.501 63.200 0.026 0.000 0.898 125 S HN 1.064 nan 8.310 nan 0.000 0.520 126 R N -0.234 120.270 120.500 0.007 0.000 2.284 126 R HA 0.183 4.523 4.340 0.000 0.000 0.204 126 R C -0.502 175.787 176.300 -0.017 0.000 0.736 126 R CA -0.354 55.743 56.100 -0.003 0.000 1.059 126 R CB -1.454 28.843 30.300 -0.005 0.000 1.581 126 R HN 0.658 nan 8.270 nan 0.000 0.450 127 N N 4.874 123.565 118.700 -0.015 0.000 2.328 127 N HA -0.055 4.685 4.740 0.000 0.000 0.290 127 N C -1.463 174.000 175.510 -0.078 0.000 1.355 127 N CA -0.333 52.694 53.050 -0.038 0.000 1.009 127 N CB 0.795 39.267 38.487 -0.026 0.000 1.426 127 N HN 0.041 nan 8.380 nan 0.000 0.488 128 P HA -0.277 nan 4.420 nan 0.000 0.219 128 P C 1.576 178.731 177.300 -0.241 0.000 1.159 128 P CA 1.343 64.363 63.100 -0.134 0.000 0.944 128 P CB 0.142 31.772 31.700 -0.115 0.000 0.792 129 I N 0.006 120.376 120.570 -0.332 0.000 2.161 129 I HA -0.298 3.872 4.170 0.000 0.000 0.246 129 I C 2.148 177.924 176.117 -0.567 0.000 1.048 129 I CA 1.983 62.922 61.300 -0.602 0.000 1.314 129 I CB -1.673 35.984 38.000 -0.572 0.000 1.014 129 I HN -0.001 nan 8.210 nan 0.000 0.418 130 N N -0.520 118.039 118.700 -0.234 0.000 2.354 130 N HA -0.006 4.734 4.740 0.000 0.000 0.179 130 N C 1.773 177.256 175.510 -0.045 0.000 1.021 130 N CA 0.686 53.733 53.050 -0.006 0.000 0.887 130 N CB -0.070 38.536 38.487 0.198 0.000 0.974 130 N HN 0.229 nan 8.380 nan 0.000 0.437 131 I N 0.716 121.233 120.570 -0.089 0.000 2.233 131 I HA -0.089 4.081 4.170 0.000 0.000 0.243 131 I C 2.192 178.233 176.117 -0.127 0.000 1.093 131 I CA 0.632 61.891 61.300 -0.069 0.000 1.380 131 I CB -1.409 36.558 38.000 -0.056 0.000 1.067 131 I HN 0.009 nan 8.210 nan 0.000 0.413 132 A N 0.614 123.326 122.820 -0.180 0.000 1.859 132 A HA -0.278 4.042 4.320 0.000 0.000 0.217 132 A C 2.364 179.862 177.584 -0.143 0.000 1.198 132 A CA 1.713 53.651 52.037 -0.166 0.000 0.629 132 A CB -1.500 17.360 19.000 -0.233 0.000 0.830 132 A HN 0.463 nan 8.150 nan 0.000 0.446 133 Y N -0.617 119.426 120.300 -0.429 0.000 2.228 133 Y HA -0.275 4.275 4.550 0.000 0.000 0.285 133 Y C 2.900 178.315 175.900 -0.808 0.000 1.178 133 Y CA 0.438 58.111 58.100 -0.712 0.000 1.202 133 Y CB -0.156 37.623 38.460 -1.135 0.000 0.974 133 Y HN 0.461 nan 8.280 nan 0.000 0.527 134 A N -0.571 122.002 122.820 -0.413 0.000 1.903 134 A HA -0.114 4.206 4.320 0.000 0.000 0.213 134 A C 2.178 179.716 177.584 -0.076 0.000 1.185 134 A CA 1.644 53.578 52.037 -0.171 0.000 0.628 134 A CB -1.046 17.977 19.000 0.038 0.000 0.830 134 A HN 0.298 nan 8.150 nan 0.000 0.446 135 T N 0.527 115.038 114.554 -0.072 0.000 2.607 135 T HA -0.216 4.134 4.350 0.000 0.000 0.267 135 T C 2.048 176.721 174.700 -0.045 0.000 1.049 135 T CA 1.938 64.013 62.100 -0.043 0.000 1.162 135 T CB -0.344 68.497 68.868 -0.045 0.000 0.863 135 T HN 0.289 nan 8.240 nan 0.000 0.424 136 M N 1.105 120.665 119.600 -0.067 0.000 2.226 136 M HA -0.135 4.345 4.480 0.000 0.000 0.257 136 M C 2.293 178.563 176.300 -0.049 0.000 1.070 136 M CA 1.648 56.911 55.300 -0.062 0.000 1.087 136 M CB -1.406 31.146 32.600 -0.080 0.000 1.278 136 M HN 0.156 nan 8.290 nan 0.000 0.426 137 E N -0.031 120.131 120.200 -0.064 0.000 2.273 137 E HA -0.129 4.221 4.350 0.000 0.000 0.198 137 E C 1.962 178.569 176.600 0.013 0.000 1.002 137 E CA 1.410 57.800 56.400 -0.017 0.000 0.828 137 E CB -0.218 29.496 29.700 0.024 0.000 0.747 137 E HN 0.531 nan 8.360 nan 0.000 0.491 138 A N 0.398 123.225 122.820 0.012 0.000 1.872 138 A HA -0.068 4.252 4.320 0.000 0.000 0.214 138 A C 2.387 179.986 177.584 0.027 0.000 1.187 138 A CA 0.737 52.792 52.037 0.030 0.000 0.614 138 A CB -0.578 18.439 19.000 0.028 0.000 0.826 138 A HN 0.216 nan 8.150 nan 0.000 0.442 139 L N -0.763 120.464 121.223 0.006 0.000 2.017 139 L HA -0.210 4.130 4.340 0.000 0.000 0.208 139 L C 2.863 179.733 176.870 0.000 0.000 1.073 139 L CA 1.494 56.333 54.840 -0.002 0.000 0.745 139 L CB -0.559 41.491 42.059 -0.015 0.000 0.894 139 L HN 0.384 nan 8.230 nan 0.000 0.432 140 R N -0.222 120.276 120.500 -0.003 0.000 2.117 140 R HA -0.207 4.133 4.340 0.000 0.000 0.243 140 R C 2.172 178.482 176.300 0.016 0.000 1.143 140 R CA 1.332 57.432 56.100 -0.001 0.000 0.968 140 R CB -0.293 30.003 30.300 -0.006 0.000 0.863 140 R HN 0.553 nan 8.270 nan 0.000 0.444 141 Q N 0.409 120.228 119.800 0.031 0.000 2.378 141 Q HA 0.046 4.386 4.340 0.000 0.000 0.205 141 Q C 0.465 176.523 176.000 0.097 0.000 0.954 141 Q CA 0.176 56.013 55.803 0.056 0.000 0.901 141 Q CB 0.071 28.846 28.738 0.060 0.000 0.981 141 Q HN 0.306 nan 8.270 nan 0.000 0.483 142 L N 1.737 123.005 121.223 0.075 0.000 2.529 142 L HA -0.064 4.276 4.340 0.000 0.000 0.287 142 L C 0.644 177.519 176.870 0.007 0.000 1.241 142 L CA 0.588 55.449 54.840 0.036 0.000 0.857 142 L CB 0.110 42.120 42.059 -0.081 0.000 1.113 142 L HN 0.075 nan 8.230 nan 0.000 0.504 143 R N 0.938 121.418 120.500 -0.034 0.000 2.922 143 R HA 0.674 5.014 4.340 0.000 0.000 0.256 143 R C -0.945 175.310 176.300 -0.075 0.000 1.138 143 R CA -0.781 55.338 56.100 0.032 0.000 0.995 143 R CB 2.011 32.419 30.300 0.180 0.000 1.226 143 R HN 0.491 nan 8.270 nan 0.000 0.481 144 T N 0.255 114.806 114.554 -0.006 0.000 2.903 144 T HA 0.246 4.596 4.350 0.000 0.000 0.299 144 T C 0.911 175.622 174.700 0.019 0.000 1.093 144 T CA -0.660 61.430 62.100 -0.017 0.000 1.002 144 T CB 2.701 71.551 68.868 -0.030 0.000 1.127 144 T HN 0.464 nan 8.240 nan 0.000 0.488 145 K N 1.443 121.854 120.400 0.018 0.000 2.030 145 K HA -0.253 4.067 4.320 0.000 0.000 0.222 145 K C 2.283 178.893 176.600 0.018 0.000 1.056 145 K CA 2.206 58.507 56.287 0.024 0.000 0.957 145 K CB -0.538 31.971 32.500 0.015 0.000 0.727 145 K HN 0.651 nan 8.250 nan 0.000 0.452 146 A N 1.547 124.373 122.820 0.009 0.000 1.915 146 A HA -0.291 4.029 4.320 0.000 0.000 0.220 146 A C 1.662 179.253 177.584 0.011 0.000 1.198 146 A CA 2.547 54.588 52.037 0.008 0.000 0.647 146 A CB -0.891 18.110 19.000 0.003 0.000 0.825 146 A HN 0.564 nan 8.150 nan 0.000 0.456 147 D N -0.303 120.104 120.400 0.013 0.000 2.077 147 D HA -0.076 4.564 4.640 0.000 0.000 0.196 147 D C 1.975 178.288 176.300 0.022 0.000 0.986 147 D CA 1.440 55.450 54.000 0.017 0.000 0.829 147 D CB -0.945 39.866 40.800 0.019 0.000 0.983 147 D HN 0.230 nan 8.370 nan 0.000 0.453 148 V N 1.275 121.207 119.914 0.031 0.000 2.324 148 V HA -0.275 3.845 4.120 0.000 0.000 0.250 148 V C 2.448 178.555 176.094 0.021 0.000 1.060 148 V CA 2.055 64.374 62.300 0.031 0.000 1.042 148 V CB -0.696 31.151 31.823 0.040 0.000 0.650 148 V HN 0.292 nan 8.190 nan 0.000 0.450 149 E N 0.373 120.584 120.200 0.019 0.000 2.085 149 E HA -0.305 4.045 4.350 0.000 0.000 0.194 149 E C 2.494 179.101 176.600 0.012 0.000 0.994 149 E CA 1.399 57.807 56.400 0.014 0.000 0.801 149 E CB -0.168 29.539 29.700 0.012 0.000 0.743 149 E HN 0.358 nan 8.360 nan 0.000 0.453 150 R N 0.726 121.233 120.500 0.012 0.000 2.075 150 R HA -0.087 4.253 4.340 0.000 0.000 0.232 150 R C 2.536 178.842 176.300 0.010 0.000 1.126 150 R CA 0.994 57.100 56.100 0.010 0.000 0.963 150 R CB -0.680 29.626 30.300 0.010 0.000 0.858 150 R HN 0.328 nan 8.270 nan 0.000 0.435 151 L N 0.191 121.422 121.223 0.012 0.000 2.017 151 L HA -0.154 4.186 4.340 0.000 0.000 0.208 151 L C 2.472 179.348 176.870 0.009 0.000 1.073 151 L CA 1.640 56.486 54.840 0.011 0.000 0.745 151 L CB -0.327 41.740 42.059 0.014 0.000 0.894 151 L HN 0.137 nan 8.230 nan 0.000 0.432 152 R N -0.744 119.762 120.500 0.009 0.000 2.307 152 R HA -0.035 4.305 4.340 0.000 0.000 0.199 152 R C 1.879 178.183 176.300 0.006 0.000 1.000 152 R CA -0.033 56.071 56.100 0.007 0.000 1.023 152 R CB -0.056 30.249 30.300 0.008 0.000 0.908 152 R HN 0.209 nan 8.270 nan 0.000 0.473 153 K N 1.150 121.554 120.400 0.007 0.000 1.994 153 K HA -0.117 4.203 4.320 0.000 0.000 0.229 153 K C 1.231 177.834 176.600 0.005 0.000 1.007 153 K CA 1.723 58.013 56.287 0.006 0.000 1.072 153 K CB -0.978 31.525 32.500 0.006 0.000 0.735 153 K HN 0.339 nan 8.250 nan 0.000 0.461 154 G N 0.000 108.803 108.800 0.004 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.102 45.100 0.004 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925