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 1ibl_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 0.000 176.365 176.300 0.108 0.000 2.045 5 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 5 D CB 0.000 40.646 40.800 -0.257 0.000 0.688 6 F N 1.547 121.496 119.950 -0.001 0.000 2.436 6 F HA 0.461 4.988 4.527 -0.000 0.000 0.340 6 F C 0.475 176.276 175.800 0.000 0.000 1.113 6 F CA -0.908 57.091 58.000 -0.001 0.000 1.022 6 F CB 2.676 41.677 39.000 0.000 0.000 1.128 6 F HN -0.052 nan 8.300 nan 0.000 0.466 7 E N 2.856 123.161 120.200 0.174 0.000 2.204 7 E HA 0.258 4.608 4.350 -0.000 0.000 0.276 7 E C -1.207 175.412 176.600 0.032 0.000 0.974 7 E CA -0.528 55.919 56.400 0.079 0.000 0.815 7 E CB 1.350 31.077 29.700 0.045 0.000 1.119 7 E HN 0.613 nan 8.360 nan 0.000 0.393 8 E N 2.788 123.007 120.200 0.031 0.000 2.183 8 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 8 E C -1.139 175.465 176.600 0.008 0.000 0.919 8 E CA -0.792 55.617 56.400 0.015 0.000 0.781 8 E CB 1.930 31.652 29.700 0.036 0.000 1.140 8 E HN 0.145 nan 8.360 nan 0.000 0.402 9 K N 2.518 122.916 120.400 -0.004 0.000 2.443 9 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 9 K C -1.045 175.561 176.600 0.010 0.000 0.933 9 K CA -0.517 55.769 56.287 -0.001 0.000 0.792 9 K CB 1.433 33.924 32.500 -0.015 0.000 1.185 9 K HN 0.408 nan 8.250 nan 0.000 0.425 10 M N 7.683 127.295 119.600 0.021 0.000 2.261 10 M HA 0.121 4.601 4.480 -0.000 0.000 0.349 10 M C 0.061 176.382 176.300 0.035 0.000 1.305 10 M CA -0.328 54.995 55.300 0.038 0.000 1.240 10 M CB 0.272 32.898 32.600 0.043 0.000 1.394 10 M HN 0.775 nan 8.290 nan 0.000 0.438 11 I N 4.647 125.237 120.570 0.033 0.000 2.151 11 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 11 I C 0.912 177.050 176.117 0.035 0.000 1.080 11 I CA 1.348 62.660 61.300 0.020 0.000 1.339 11 I CB -0.775 37.228 38.000 0.005 0.000 1.039 11 I HN 0.685 nan 8.210 nan 0.000 0.409 12 L N -0.886 120.379 121.223 0.070 0.000 3.075 12 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 12 L C -1.204 175.747 176.870 0.135 0.000 1.006 12 L CA -1.200 53.689 54.840 0.081 0.000 0.972 12 L CB 1.511 43.605 42.059 0.059 0.000 1.515 12 L HN 0.139 nan 8.230 nan 0.000 0.402 13 I N -0.156 120.493 120.570 0.131 0.000 2.656 13 I HA 0.843 5.013 4.170 -0.000 0.000 0.292 13 I C -0.725 175.488 176.117 0.160 0.000 1.144 13 I CA -0.693 60.712 61.300 0.175 0.000 1.038 13 I CB 2.406 40.501 38.000 0.159 0.000 1.244 13 I HN 0.949 nan 8.210 nan 0.000 0.420 14 R N 3.852 124.459 120.500 0.178 0.000 2.837 14 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 14 R C -1.142 175.151 176.300 -0.012 0.000 0.993 14 R CA -1.033 55.121 56.100 0.090 0.000 0.931 14 R CB 2.120 32.472 30.300 0.087 0.000 1.206 14 R HN 0.683 nan 8.270 nan 0.000 0.474 15 R N 2.241 122.627 120.500 -0.190 0.000 2.239 15 R HA 0.229 4.569 4.340 -0.000 0.000 0.332 15 R C -0.989 175.100 176.300 -0.353 0.000 0.988 15 R CA -0.192 55.556 56.100 -0.587 0.000 0.859 15 R CB 1.484 31.367 30.300 -0.696 0.000 1.148 15 R HN 0.848 nan 8.270 nan 0.000 0.482 16 T N 1.323 115.716 114.554 -0.268 0.000 2.770 16 T HA 0.728 5.078 4.350 -0.000 0.000 0.281 16 T C -0.937 173.767 174.700 0.007 0.000 0.981 16 T CA -0.022 62.025 62.100 -0.088 0.000 0.955 16 T CB 0.735 69.582 68.868 -0.034 0.000 1.060 16 T HN 0.679 nan 8.240 nan 0.000 0.531 17 A N 1.637 124.497 122.820 0.065 0.000 2.547 17 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 17 A C -0.552 177.060 177.584 0.047 0.000 1.062 17 A CA -0.891 51.227 52.037 0.135 0.000 0.748 17 A CB 1.128 20.295 19.000 0.278 0.000 1.288 17 A HN 0.922 nan 8.150 nan 0.000 0.396 18 R N 2.128 122.630 120.500 0.004 0.000 2.923 18 R HA 0.899 5.239 4.340 -0.000 0.000 0.252 18 R C -0.954 175.320 176.300 -0.045 0.000 1.130 18 R CA -0.838 55.253 56.100 -0.015 0.000 1.043 18 R CB 1.010 31.299 30.300 -0.017 0.000 1.205 18 R HN 0.520 nan 8.270 nan 0.000 0.495 19 M N 0.982 120.560 119.600 -0.038 0.000 2.644 19 M HA 0.447 4.927 4.480 -0.000 0.000 0.316 19 M C -0.622 175.648 176.300 -0.049 0.000 1.200 19 M CA -0.662 54.609 55.300 -0.049 0.000 0.944 19 M CB 1.899 34.481 32.600 -0.031 0.000 1.691 19 M HN 0.657 nan 8.290 nan 0.000 0.471 20 Q N -0.092 119.673 119.800 -0.057 0.000 2.685 20 Q HA 0.680 5.020 4.340 -0.000 0.000 0.301 20 Q C -1.097 174.875 176.000 -0.046 0.000 0.924 20 Q CA -0.693 55.080 55.803 -0.049 0.000 0.755 20 Q CB 1.718 30.421 28.738 -0.058 0.000 1.470 20 Q HN 0.844 nan 8.270 nan 0.000 0.434 21 A N -0.221 122.578 122.820 -0.036 0.000 2.386 21 A HA 0.508 4.828 4.320 -0.000 0.000 0.246 21 A C 1.239 178.801 177.584 -0.038 0.000 1.089 21 A CA 1.276 53.294 52.037 -0.031 0.000 0.790 21 A CB -0.641 18.345 19.000 -0.024 0.000 1.042 21 A HN 1.220 nan 8.150 nan 0.000 0.497 22 G N -0.327 108.454 108.800 -0.031 0.000 2.934 22 G HA2 0.043 4.003 3.960 -0.000 0.000 0.231 22 G HA3 0.043 4.003 3.960 -0.000 0.000 0.231 22 G C 1.273 176.147 174.900 -0.044 0.000 1.235 22 G CA 1.449 46.529 45.100 -0.032 0.000 0.812 22 G HN 2.512 nan 8.290 nan 0.000 0.521 23 G N -1.299 107.462 108.800 -0.066 0.000 2.650 23 G HA2 0.679 4.639 3.960 -0.000 0.000 0.310 23 G HA3 0.679 4.639 3.960 -0.000 0.000 0.310 23 G C -0.771 174.044 174.900 -0.142 0.000 1.270 23 G CA -0.149 44.892 45.100 -0.098 0.000 0.810 23 G HN 0.765 nan 8.290 nan 0.000 0.493 24 R N -0.327 120.030 120.500 -0.238 0.000 2.643 24 R HA 0.767 5.107 4.340 -0.000 0.000 0.272 24 R C -0.861 175.127 176.300 -0.520 0.000 0.995 24 R CA -0.943 54.964 56.100 -0.322 0.000 1.032 24 R CB 1.213 31.320 30.300 -0.321 0.000 1.126 24 R HN 0.156 nan 8.270 nan 0.000 0.505 25 R N 2.076 122.339 120.500 -0.395 0.000 2.358 25 R HA 0.293 4.633 4.340 -0.000 0.000 0.309 25 R C -0.769 175.399 176.300 -0.220 0.000 1.026 25 R CA -0.547 55.354 56.100 -0.332 0.000 0.909 25 R CB 0.338 30.550 30.300 -0.146 0.000 1.153 25 R HN 0.547 nan 8.270 nan 0.000 0.515 26 F N 1.796 121.724 119.950 -0.037 0.000 2.440 26 F HA 0.404 4.931 4.527 0.000 0.000 0.323 26 F C 1.310 177.056 175.800 -0.090 0.000 1.192 26 F CA -0.188 57.749 58.000 -0.106 0.000 1.252 26 F CB 0.879 39.805 39.000 -0.124 0.000 1.214 26 F HN 0.179 nan 8.300 nan 0.000 0.578 27 R N 0.887 121.381 120.500 -0.010 0.000 2.690 27 R HA 0.474 4.814 4.340 -0.000 0.000 0.269 27 R C -2.287 173.852 176.300 -0.268 0.000 1.037 27 R CA -0.732 55.377 56.100 0.014 0.000 0.877 27 R CB 1.415 31.741 30.300 0.044 0.000 1.255 27 R HN 0.495 nan 8.270 nan 0.000 0.467 28 F N 0.137 120.104 119.950 0.028 0.000 2.508 28 F HA 0.640 5.167 4.527 -0.000 0.000 0.325 28 F C 0.735 176.509 175.800 -0.043 0.000 1.090 28 F CA -0.574 57.430 58.000 0.006 0.000 0.945 28 F CB 2.519 41.524 39.000 0.007 0.000 1.156 28 F HN 0.587 nan 8.300 nan 0.000 0.463 29 G N 0.701 109.584 108.800 0.138 0.000 2.452 29 G HA2 0.713 4.673 3.960 -0.000 0.000 0.324 29 G HA3 0.713 4.673 3.960 -0.000 0.000 0.324 29 G C -1.763 173.227 174.900 0.150 0.000 1.214 29 G CA -0.923 44.164 45.100 -0.021 0.000 0.947 29 G HN 0.881 nan 8.290 nan 0.000 0.478 30 A N 2.384 125.233 122.820 0.048 0.000 2.375 30 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 30 A C -0.822 177.015 177.584 0.421 0.000 1.066 30 A CA -0.496 51.677 52.037 0.228 0.000 0.722 30 A CB 1.255 20.328 19.000 0.123 0.000 1.206 30 A HN 0.676 nan 8.150 nan 0.000 0.435 31 L N 3.292 124.772 121.223 0.428 0.000 2.275 31 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 31 L C -1.003 175.967 176.870 0.166 0.000 1.046 31 L CA -0.589 54.456 54.840 0.341 0.000 0.805 31 L CB 1.517 43.655 42.059 0.131 0.000 1.193 31 L HN 0.491 nan 8.230 nan 0.000 0.426 32 V N 4.957 124.950 119.914 0.131 0.000 2.588 32 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 32 V C -0.205 175.890 176.094 0.002 0.000 1.042 32 V CA -0.619 61.720 62.300 0.065 0.000 0.877 32 V CB 2.463 34.336 31.823 0.082 0.000 0.996 32 V HN 0.412 nan 8.190 nan 0.000 0.425 33 V N 5.036 124.935 119.914 -0.027 0.000 2.547 33 V HA 0.671 4.791 4.120 -0.000 0.000 0.299 33 V C -0.378 175.663 176.094 -0.089 0.000 1.040 33 V CA -0.628 61.627 62.300 -0.076 0.000 0.913 33 V CB 1.875 33.650 31.823 -0.079 0.000 0.992 33 V HN 0.563 nan 8.190 nan 0.000 0.449 34 V N 2.737 122.557 119.914 -0.157 0.000 2.569 34 V HA 0.902 5.022 4.120 -0.000 0.000 0.301 34 V C 0.282 176.142 176.094 -0.390 0.000 1.044 34 V CA 0.011 62.171 62.300 -0.233 0.000 0.874 34 V CB 1.754 33.428 31.823 -0.248 0.000 1.002 34 V HN 1.117 nan 8.190 nan 0.000 0.424 35 G N 2.337 110.928 108.800 -0.347 0.000 2.690 35 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 35 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 35 G C -0.450 174.357 174.900 -0.155 0.000 1.403 35 G CA -0.075 44.822 45.100 -0.338 0.000 0.864 35 G HN 0.652 nan 8.290 nan 0.000 0.480 36 D N -1.641 118.761 120.400 0.003 0.000 2.398 36 D HA 0.048 4.688 4.640 -0.000 0.000 0.210 36 D C 1.140 177.505 176.300 0.109 0.000 1.094 36 D CA -0.448 53.701 54.000 0.248 0.000 0.839 36 D CB 0.154 41.221 40.800 0.446 0.000 0.963 36 D HN 0.530 nan 8.370 nan 0.000 0.506 37 R N -1.265 119.259 120.500 0.039 0.000 3.953 37 R HA -0.217 4.123 4.340 -0.000 0.000 0.340 37 R C 0.070 176.385 176.300 0.025 0.000 1.195 37 R CA 1.088 57.199 56.100 0.019 0.000 0.929 37 R CB -2.153 28.160 30.300 0.021 0.000 1.402 37 R HN 0.201 nan 8.270 nan 0.000 0.540 38 Q N -0.555 119.270 119.800 0.040 0.000 2.155 38 Q HA 0.307 4.647 4.340 -0.000 0.000 0.273 38 Q C 0.691 176.708 176.000 0.028 0.000 0.857 38 Q CA 0.779 56.604 55.803 0.036 0.000 1.116 38 Q CB 1.515 30.285 28.738 0.053 0.000 1.209 38 Q HN 0.446 nan 8.270 nan 0.000 0.460 39 G N 0.882 109.688 108.800 0.010 0.000 2.132 39 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.234 39 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.234 39 G C -0.169 174.726 174.900 -0.008 0.000 0.989 39 G CA -0.239 44.858 45.100 -0.005 0.000 0.676 39 G HN 0.232 nan 8.290 nan 0.000 0.522 40 R N -0.255 120.241 120.500 -0.007 0.000 2.435 40 R HA 0.585 4.925 4.340 -0.000 0.000 0.308 40 R C -0.210 175.996 176.300 -0.157 0.000 0.975 40 R CA -0.448 55.631 56.100 -0.035 0.000 0.867 40 R CB 2.316 32.662 30.300 0.076 0.000 1.171 40 R HN 0.415 nan 8.270 nan 0.000 0.470 41 V N -0.637 119.175 119.914 -0.171 0.000 2.914 41 V HA 0.952 5.072 4.120 -0.000 0.000 0.314 41 V C 0.095 176.052 176.094 -0.228 0.000 1.084 41 V CA -1.060 61.105 62.300 -0.225 0.000 0.963 41 V CB 2.149 33.873 31.823 -0.164 0.000 1.025 41 V HN 0.787 nan 8.190 nan 0.000 0.432 42 G N 1.782 110.429 108.800 -0.256 0.000 2.701 42 G HA2 0.650 4.610 3.960 -0.000 0.000 0.300 42 G HA3 0.650 4.610 3.960 -0.000 0.000 0.300 42 G C -1.745 173.047 174.900 -0.179 0.000 1.410 42 G CA -0.702 44.275 45.100 -0.205 0.000 1.014 42 G HN 0.804 nan 8.290 nan 0.000 0.509 43 L N 1.550 122.666 121.223 -0.178 0.000 2.329 43 L HA 0.849 5.189 4.340 -0.000 0.000 0.279 43 L C 0.204 177.013 176.870 -0.102 0.000 1.014 43 L CA -0.692 54.031 54.840 -0.195 0.000 0.814 43 L CB 1.901 43.733 42.059 -0.378 0.000 1.257 43 L HN 0.711 nan 8.230 nan 0.000 0.424 44 G N 3.059 111.853 108.800 -0.009 0.000 2.701 44 G HA2 0.513 4.473 3.960 -0.000 0.000 0.300 44 G HA3 0.513 4.473 3.960 -0.000 0.000 0.300 44 G C -2.144 172.908 174.900 0.252 0.000 1.410 44 G CA -0.273 44.902 45.100 0.126 0.000 1.014 44 G HN 0.335 nan 8.290 nan 0.000 0.509 45 F N 2.508 122.499 119.950 0.068 0.000 2.577 45 F HA 0.727 5.254 4.527 0.000 0.000 0.344 45 F C 0.197 176.005 175.800 0.014 0.000 1.145 45 F CA -1.123 56.918 58.000 0.068 0.000 0.996 45 F CB 1.773 40.840 39.000 0.112 0.000 1.248 45 F HN 0.667 nan 8.300 nan 0.000 0.447 46 G N 4.392 113.065 108.800 -0.211 0.000 2.481 46 G HA2 0.663 4.623 3.960 -0.000 0.000 0.315 46 G HA3 0.663 4.623 3.960 -0.000 0.000 0.315 46 G C -1.732 172.972 174.900 -0.326 0.000 1.231 46 G CA -0.931 44.066 45.100 -0.172 0.000 0.968 46 G HN 0.475 nan 8.290 nan 0.000 0.482 47 K N -0.254 120.020 120.400 -0.210 0.000 2.422 47 K HA 0.822 5.142 4.320 -0.000 0.000 0.251 47 K C -0.488 176.111 176.600 -0.002 0.000 0.933 47 K CA -0.441 55.758 56.287 -0.145 0.000 0.798 47 K CB 2.672 35.056 32.500 -0.194 0.000 1.238 47 K HN 0.865 nan 8.250 nan 0.000 0.428 48 A N 1.917 124.775 122.820 0.063 0.000 2.608 48 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 48 A C -2.313 175.369 177.584 0.162 0.000 1.066 48 A CA -1.246 50.843 52.037 0.087 0.000 0.676 48 A CB 0.755 19.790 19.000 0.058 0.000 1.277 48 A HN 0.505 nan 8.150 nan 0.000 0.413 49 P HA -0.150 nan 4.420 nan 0.000 0.216 49 P C 0.165 177.596 177.300 0.219 0.000 1.153 49 P CA 1.426 64.646 63.100 0.200 0.000 0.858 49 P CB 0.159 31.929 31.700 0.116 0.000 0.789 50 E N -1.002 119.218 120.200 0.034 0.000 2.179 50 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 50 E C 1.193 177.619 176.600 -0.290 0.000 0.945 50 E CA -0.786 55.507 56.400 -0.179 0.000 0.792 50 E CB 2.069 31.700 29.700 -0.115 0.000 1.125 50 E HN -0.294 nan 8.360 nan 0.000 0.397 51 V N 4.565 124.082 119.914 -0.662 0.000 2.222 51 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 51 V C -1.034 174.961 176.094 -0.164 0.000 1.060 51 V CA 2.375 64.413 62.300 -0.437 0.000 1.027 51 V CB -1.250 30.296 31.823 -0.462 0.000 0.644 51 V HN 0.684 nan 8.190 nan 0.000 0.448 52 P HA -0.213 nan 4.420 nan 0.000 0.214 52 P C 1.953 179.228 177.300 -0.041 0.000 1.172 52 P CA 1.751 64.807 63.100 -0.073 0.000 0.925 52 P CB -0.185 31.471 31.700 -0.073 0.000 0.793 53 L N -1.572 119.624 121.223 -0.045 0.000 2.064 53 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 53 L C 2.399 179.276 176.870 0.012 0.000 1.077 53 L CA 2.006 56.836 54.840 -0.016 0.000 0.766 53 L CB -1.255 40.797 42.059 -0.011 0.000 0.890 53 L HN 0.023 nan 8.230 nan 0.000 0.435 54 A N -0.356 122.471 122.820 0.012 0.000 1.854 54 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 54 A C 2.285 179.899 177.584 0.051 0.000 1.192 54 A CA 1.554 53.613 52.037 0.036 0.000 0.611 54 A CB -0.772 18.255 19.000 0.043 0.000 0.832 54 A HN 0.187 nan 8.150 nan 0.000 0.442 55 V N -0.089 119.847 119.914 0.037 0.000 2.282 55 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 55 V C 2.687 178.822 176.094 0.068 0.000 1.057 55 V CA 2.383 64.715 62.300 0.054 0.000 1.032 55 V CB -1.196 30.645 31.823 0.030 0.000 0.645 55 V HN 0.517 nan 8.190 nan 0.000 0.447 56 Q N 0.249 120.078 119.800 0.048 0.000 2.030 56 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 56 Q C 2.324 178.382 176.000 0.095 0.000 0.986 56 Q CA 1.957 57.792 55.803 0.053 0.000 0.843 56 Q CB -0.548 28.198 28.738 0.014 0.000 0.904 56 Q HN 0.622 nan 8.270 nan 0.000 0.420 57 K N -0.386 120.074 120.400 0.101 0.000 2.103 57 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 57 K C 1.840 178.630 176.600 0.317 0.000 1.048 57 K CA 1.134 57.528 56.287 0.177 0.000 0.930 57 K CB -0.167 32.444 32.500 0.186 0.000 0.716 57 K HN 0.229 nan 8.250 nan 0.000 0.444 58 A N 0.704 123.670 122.820 0.242 0.000 1.835 58 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 58 A C 2.377 180.095 177.584 0.223 0.000 1.199 58 A CA 1.992 54.181 52.037 0.252 0.000 0.615 58 A CB -1.538 17.564 19.000 0.171 0.000 0.838 58 A HN 0.505 nan 8.150 nan 0.000 0.444 59 G N -1.374 107.520 108.800 0.157 0.000 2.513 59 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 59 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 59 G C 1.567 176.550 174.900 0.137 0.000 1.160 59 G CA 1.637 46.810 45.100 0.122 0.000 0.767 59 G HN 0.636 nan 8.290 nan 0.000 0.571 60 Y N 0.482 120.794 120.300 0.021 0.000 2.097 60 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 60 Y C 2.621 178.499 175.900 -0.037 0.000 1.152 60 Y CA 1.650 59.721 58.100 -0.049 0.000 1.136 60 Y CB -0.645 37.722 38.460 -0.156 0.000 0.975 60 Y HN 0.255 nan 8.280 nan 0.000 0.498 61 Y N -0.074 120.181 120.300 -0.076 0.000 2.224 61 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 61 Y C 2.715 178.542 175.900 -0.123 0.000 1.146 61 Y CA 1.357 59.364 58.100 -0.156 0.000 1.182 61 Y CB -1.159 37.309 38.460 0.013 0.000 0.983 61 Y HN 0.272 nan 8.280 nan 0.000 0.524 62 A N 0.279 123.158 122.820 0.098 0.000 1.858 62 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 62 A C 2.253 179.808 177.584 -0.048 0.000 1.190 62 A CA 1.793 53.837 52.037 0.012 0.000 0.617 62 A CB -0.640 18.359 19.000 -0.002 0.000 0.827 62 A HN 0.417 nan 8.150 nan 0.000 0.443 63 R N -0.801 119.673 120.500 -0.042 0.000 2.249 63 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 63 R C 1.626 177.899 176.300 -0.045 0.000 1.121 63 R CA 0.955 57.046 56.100 -0.015 0.000 0.997 63 R CB -0.158 30.185 30.300 0.072 0.000 0.867 63 R HN 0.342 nan 8.270 nan 0.000 0.465 64 R N 0.219 120.646 120.500 -0.122 0.000 2.310 64 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 64 R C 0.091 176.366 176.300 -0.042 0.000 0.933 64 R CA 0.240 56.270 56.100 -0.117 0.000 1.054 64 R CB -0.299 29.868 30.300 -0.223 0.000 0.985 64 R HN 0.061 nan 8.270 nan 0.000 0.489 65 N N 0.747 119.425 118.700 -0.037 0.000 2.664 65 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 65 N C -0.939 174.533 175.510 -0.065 0.000 1.108 65 N CA -0.101 52.928 53.050 -0.034 0.000 0.822 65 N CB 0.561 39.033 38.487 -0.024 0.000 1.199 65 N HN -0.226 nan 8.380 nan 0.000 0.529 66 M N 1.613 121.184 119.600 -0.048 0.000 2.598 66 M HA 0.564 5.044 4.480 -0.000 0.000 0.317 66 M C -0.628 175.639 176.300 -0.054 0.000 1.201 66 M CA -1.081 54.181 55.300 -0.063 0.000 0.971 66 M CB 1.696 34.283 32.600 -0.023 0.000 1.657 66 M HN 0.060 nan 8.290 nan 0.000 0.470 67 V N 1.040 120.913 119.914 -0.068 0.000 2.760 67 V HA 0.330 4.450 4.120 -0.000 0.000 0.309 67 V C -0.698 175.370 176.094 -0.043 0.000 1.077 67 V CA -0.762 61.505 62.300 -0.055 0.000 0.910 67 V CB 2.160 33.938 31.823 -0.075 0.000 1.008 67 V HN 0.739 nan 8.190 nan 0.000 0.424 68 E N 2.726 122.911 120.200 -0.025 0.000 1.963 68 E HA 0.383 4.733 4.350 -0.000 0.000 0.274 68 E C -0.633 175.953 176.600 -0.025 0.000 1.061 68 E CA -0.049 56.342 56.400 -0.015 0.000 0.847 68 E CB 1.061 30.760 29.700 -0.002 0.000 1.083 68 E HN 0.479 nan 8.360 nan 0.000 0.402 69 V N 6.361 126.255 119.914 -0.033 0.000 2.455 69 V HA 0.199 4.319 4.120 -0.000 0.000 0.273 69 V C -1.963 174.110 176.094 -0.035 0.000 1.045 69 V CA -1.686 60.589 62.300 -0.043 0.000 0.976 69 V CB 1.039 32.830 31.823 -0.054 0.000 0.993 69 V HN 0.568 nan 8.190 nan 0.000 0.475 70 P HA 0.207 nan 4.420 nan 0.000 0.259 70 P C -0.181 177.097 177.300 -0.037 0.000 1.635 70 P CA 0.028 63.109 63.100 -0.032 0.000 1.199 70 P CB -0.026 31.654 31.700 -0.033 0.000 1.850 71 L N 2.258 123.465 121.223 -0.027 0.000 2.452 71 L HA 0.194 4.534 4.340 -0.000 0.000 0.267 71 L C 0.933 177.791 176.870 -0.019 0.000 1.188 71 L CA 0.255 55.080 54.840 -0.026 0.000 0.821 71 L CB 0.289 42.336 42.059 -0.019 0.000 1.102 71 L HN 0.252 nan 8.230 nan 0.000 0.470 72 Q N 2.688 122.477 119.800 -0.019 0.000 2.483 72 Q HA 0.161 4.501 4.340 -0.000 0.000 0.245 72 Q C -0.158 175.837 176.000 -0.010 0.000 0.902 72 Q CA -0.298 55.498 55.803 -0.012 0.000 0.767 72 Q CB 1.362 30.093 28.738 -0.011 0.000 1.341 72 Q HN 0.803 nan 8.270 nan 0.000 0.453 73 N N 1.487 120.183 118.700 -0.007 0.000 2.946 73 N HA -0.322 4.418 4.740 -0.000 0.000 0.228 73 N C 0.711 176.217 175.510 -0.007 0.000 0.873 73 N CA 1.215 54.262 53.050 -0.005 0.000 1.029 73 N CB -0.341 38.143 38.487 -0.004 0.000 1.047 73 N HN 0.938 nan 8.380 nan 0.000 0.612 74 G N -2.186 106.607 108.800 -0.011 0.000 2.425 74 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.177 74 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.177 74 G C 0.011 174.899 174.900 -0.019 0.000 0.999 74 G CA 0.595 45.687 45.100 -0.014 0.000 0.723 74 G HN 0.506 nan 8.290 nan 0.000 0.491 75 T N -0.094 114.448 114.554 -0.021 0.000 2.876 75 T HA 0.756 5.106 4.350 -0.000 0.000 0.277 75 T C -0.316 174.359 174.700 -0.040 0.000 0.997 75 T CA -0.327 61.757 62.100 -0.027 0.000 0.966 75 T CB 1.315 70.171 68.868 -0.021 0.000 1.312 75 T HN 0.401 nan 8.240 nan 0.000 0.598 76 I N 2.184 122.722 120.570 -0.054 0.000 2.577 76 I HA 0.450 4.620 4.170 -0.000 0.000 0.305 76 I C -1.491 174.569 176.117 -0.096 0.000 0.986 76 I CA -2.493 58.751 61.300 -0.093 0.000 1.189 76 I CB 2.118 40.046 38.000 -0.120 0.000 1.355 76 I HN 0.409 nan 8.210 nan 0.000 0.476 77 P HA -0.063 nan 4.420 nan 0.000 0.236 77 P C -0.928 176.378 177.300 0.010 0.000 1.172 77 P CA 1.211 64.269 63.100 -0.070 0.000 0.759 77 P CB -0.305 31.359 31.700 -0.059 0.000 0.843 78 H N -3.931 115.136 119.070 -0.004 0.000 2.829 78 H HA 0.356 4.912 4.556 -0.000 0.000 0.252 78 H C -1.407 173.919 175.328 -0.004 0.000 1.424 78 H CA -1.006 55.040 56.048 -0.003 0.000 1.094 78 H CB -0.763 28.998 29.762 -0.002 0.000 1.734 78 H HN -0.289 nan 8.280 nan 0.000 0.474 79 E N 0.396 120.799 120.200 0.339 0.000 2.242 79 E HA 0.602 4.952 4.350 -0.000 0.000 0.275 79 E C -0.607 176.176 176.600 0.304 0.000 1.002 79 E CA -0.618 55.905 56.400 0.206 0.000 0.841 79 E CB 1.539 31.305 29.700 0.110 0.000 1.109 79 E HN 0.606 nan 8.360 nan 0.000 0.394 80 I N -1.564 119.093 120.570 0.145 0.000 2.894 80 I HA 0.476 4.646 4.170 -0.000 0.000 0.302 80 I C -0.793 175.362 176.117 0.063 0.000 1.188 80 I CA -0.969 60.404 61.300 0.122 0.000 1.014 80 I CB 1.968 40.026 38.000 0.096 0.000 1.242 80 I HN 0.363 nan 8.210 nan 0.000 0.430 81 E N 2.348 122.580 120.200 0.054 0.000 2.316 81 E HA 0.637 4.987 4.350 -0.000 0.000 0.254 81 E C -1.668 174.959 176.600 0.044 0.000 0.902 81 E CA -0.533 55.891 56.400 0.040 0.000 0.801 81 E CB 2.480 32.199 29.700 0.033 0.000 1.270 81 E HN 0.466 nan 8.360 nan 0.000 0.414 82 V N 3.491 123.433 119.914 0.046 0.000 2.459 82 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 82 V C -0.383 175.759 176.094 0.080 0.000 1.029 82 V CA -0.618 61.719 62.300 0.062 0.000 0.874 82 V CB 1.885 33.743 31.823 0.057 0.000 0.985 82 V HN 0.592 nan 8.190 nan 0.000 0.438 83 E N 4.127 124.384 120.200 0.095 0.000 2.133 83 E HA 0.396 4.746 4.350 -0.000 0.000 0.274 83 E C -1.469 175.237 176.600 0.176 0.000 0.930 83 E CA -0.460 56.002 56.400 0.102 0.000 0.770 83 E CB 2.120 31.851 29.700 0.052 0.000 1.104 83 E HN 0.489 nan 8.360 nan 0.000 0.403 84 F N 2.985 122.941 119.950 0.009 0.000 2.430 84 F HA 0.409 4.936 4.527 -0.000 0.000 0.362 84 F C 0.840 176.637 175.800 -0.005 0.000 1.103 84 F CA 0.173 58.179 58.000 0.010 0.000 1.045 84 F CB 0.566 39.585 39.000 0.032 0.000 1.276 84 F HN 0.726 nan 8.300 nan 0.000 0.444 85 G N 3.970 112.551 108.800 -0.365 0.000 2.574 85 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.301 85 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.301 85 G C 0.896 175.729 174.900 -0.111 0.000 1.166 85 G CA 0.471 45.401 45.100 -0.285 0.000 0.971 85 G HN 1.393 nan 8.290 nan 0.000 0.542 86 A N -0.312 122.468 122.820 -0.066 0.000 2.267 86 A HA 0.679 4.999 4.320 -0.000 0.000 0.213 86 A C 1.312 178.901 177.584 0.009 0.000 1.192 86 A CA 1.605 53.626 52.037 -0.026 0.000 0.851 86 A CB 0.110 19.095 19.000 -0.026 0.000 0.881 86 A HN 1.241 nan 8.150 nan 0.000 0.494 87 S N 0.411 116.136 115.700 0.042 0.000 2.525 87 S HA 0.491 4.961 4.470 -0.000 0.000 0.278 87 S C -0.231 174.421 174.600 0.085 0.000 1.234 87 S CA -0.418 57.825 58.200 0.071 0.000 1.058 87 S CB 1.214 64.480 63.200 0.111 0.000 0.983 87 S HN 0.450 nan 8.310 nan 0.000 0.495 88 K N 2.635 123.071 120.400 0.059 0.000 2.443 88 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 88 K C -1.648 174.976 176.600 0.040 0.000 0.933 88 K CA -0.610 55.709 56.287 0.054 0.000 0.792 88 K CB 0.991 33.512 32.500 0.036 0.000 1.185 88 K HN 0.422 nan 8.250 nan 0.000 0.425 89 I N 4.687 125.280 120.570 0.038 0.000 2.509 89 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 89 I C -1.267 174.860 176.117 0.018 0.000 1.020 89 I CA -0.976 60.336 61.300 0.020 0.000 1.088 89 I CB 2.028 40.033 38.000 0.008 0.000 1.267 89 I HN 0.403 nan 8.210 nan 0.000 0.430 90 V N 7.859 127.780 119.914 0.012 0.000 2.444 90 V HA 0.488 4.608 4.120 -0.000 0.000 0.294 90 V C -0.199 175.898 176.094 0.006 0.000 1.022 90 V CA -0.590 61.718 62.300 0.013 0.000 0.850 90 V CB 1.926 33.758 31.823 0.014 0.000 0.992 90 V HN 0.455 nan 8.190 nan 0.000 0.426 91 L N 4.861 126.088 121.223 0.006 0.000 2.346 91 L HA 0.692 5.032 4.340 -0.000 0.000 0.276 91 L C -0.366 176.507 176.870 0.005 0.000 1.006 91 L CA -0.606 54.230 54.840 -0.005 0.000 0.817 91 L CB 2.032 44.077 42.059 -0.023 0.000 1.272 91 L HN 0.535 nan 8.230 nan 0.000 0.421 92 K N 4.663 125.063 120.400 0.000 0.000 2.443 92 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 92 K C -2.703 173.896 176.600 -0.001 0.000 0.933 92 K CA -1.697 54.595 56.287 0.009 0.000 0.792 92 K CB 2.743 35.250 32.500 0.012 0.000 1.185 92 K HN 0.176 nan 8.250 nan 0.000 0.425 93 P HA 0.153 nan 4.420 nan 0.000 0.272 93 P C -1.281 176.018 177.300 -0.001 0.000 1.223 93 P CA -0.264 62.832 63.100 -0.006 0.000 0.784 93 P CB 1.470 33.170 31.700 0.000 0.000 0.923 94 A N 1.485 124.302 122.820 -0.006 0.000 2.485 94 A HA 0.770 5.090 4.320 -0.000 0.000 0.292 94 A C -0.597 176.985 177.584 -0.003 0.000 1.147 94 A CA -0.681 51.354 52.037 -0.003 0.000 0.750 94 A CB 1.238 20.235 19.000 -0.005 0.000 1.331 94 A HN 0.563 nan 8.150 nan 0.000 0.419 95 A N 0.409 123.228 122.820 -0.002 0.000 2.271 95 A HA 0.778 5.098 4.320 -0.000 0.000 0.288 95 A C -2.546 175.036 177.584 -0.003 0.000 1.094 95 A CA -1.565 50.471 52.037 -0.001 0.000 0.828 95 A CB -0.402 18.598 19.000 -0.000 0.000 1.091 95 A HN 0.537 nan 8.150 nan 0.000 0.493 96 P HA 0.299 nan 4.420 nan 0.000 0.272 96 P C 0.994 178.292 177.300 -0.003 0.000 1.254 96 P CA 1.506 64.604 63.100 -0.003 0.000 0.795 96 P CB 0.386 32.084 31.700 -0.003 0.000 1.022 97 G N -1.117 107.681 108.800 -0.003 0.000 2.189 97 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 97 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 97 G C 1.053 175.952 174.900 -0.003 0.000 0.975 97 G CA 1.013 46.111 45.100 -0.003 0.000 0.644 97 G HN 0.514 nan 8.290 nan 0.000 0.537 98 T N -0.083 114.468 114.554 -0.004 0.000 2.755 98 T HA 0.461 4.811 4.350 -0.000 0.000 0.251 98 T C 1.735 176.432 174.700 -0.005 0.000 1.044 98 T CA 2.140 64.238 62.100 -0.004 0.000 1.154 98 T CB -0.299 68.567 68.868 -0.005 0.000 0.866 98 T HN 2.194 nan 8.240 nan 0.000 0.416 99 G N 0.152 108.947 108.800 -0.007 0.000 2.549 99 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.404 99 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.404 99 G C -0.893 174.000 174.900 -0.010 0.000 1.292 99 G CA -0.628 44.467 45.100 -0.008 0.000 0.935 99 G HN 0.426 nan 8.290 nan 0.000 0.512 100 V N 0.920 120.827 119.914 -0.012 0.000 2.320 100 V HA 0.433 4.553 4.120 -0.000 0.000 0.265 100 V C 0.755 176.841 176.094 -0.013 0.000 1.048 100 V CA -0.229 62.062 62.300 -0.015 0.000 0.865 100 V CB 0.811 32.623 31.823 -0.018 0.000 1.043 100 V HN 0.552 nan 8.190 nan 0.000 0.474 101 I N 5.259 125.822 120.570 -0.012 0.000 2.269 101 I HA 0.663 4.833 4.170 -0.000 0.000 0.293 101 I C 0.492 176.603 176.117 -0.011 0.000 1.106 101 I CA 0.376 61.670 61.300 -0.010 0.000 1.248 101 I CB 0.484 38.480 38.000 -0.007 0.000 1.444 101 I HN 0.727 nan 8.210 nan 0.000 0.497 102 A N 4.459 127.272 122.820 -0.012 0.000 2.586 102 A HA 0.771 5.091 4.320 -0.000 0.000 0.290 102 A C -0.335 177.242 177.584 -0.013 0.000 1.086 102 A CA -0.510 51.519 52.037 -0.013 0.000 0.665 102 A CB 0.546 19.534 19.000 -0.019 0.000 1.279 102 A HN 0.595 nan 8.150 nan 0.000 0.423 103 G N -0.714 108.079 108.800 -0.013 0.000 2.527 103 G HA2 0.576 4.536 3.960 -0.000 0.000 0.248 103 G HA3 0.576 4.536 3.960 -0.000 0.000 0.248 103 G C 1.163 176.054 174.900 -0.016 0.000 1.231 103 G CA 0.477 45.569 45.100 -0.012 0.000 0.838 103 G HN 1.935 nan 8.290 nan 0.000 0.570 104 A N 1.145 123.957 122.820 -0.013 0.000 1.971 104 A HA -0.118 4.202 4.320 -0.000 0.000 0.222 104 A C 2.493 180.064 177.584 -0.021 0.000 1.182 104 A CA 2.247 54.276 52.037 -0.014 0.000 0.649 104 A CB -0.551 18.444 19.000 -0.009 0.000 0.818 104 A HN 0.577 nan 8.150 nan 0.000 0.458 105 V N 0.037 119.937 119.914 -0.024 0.000 2.239 105 V HA -0.133 3.987 4.120 -0.000 0.000 0.242 105 V C 0.022 176.088 176.094 -0.047 0.000 1.038 105 V CA 2.264 64.542 62.300 -0.036 0.000 1.002 105 V CB -1.622 30.179 31.823 -0.037 0.000 0.641 105 V HN 0.347 nan 8.190 nan 0.000 0.449 106 P HA -0.205 nan 4.420 nan 0.000 0.216 106 P C 1.672 178.944 177.300 -0.048 0.000 1.153 106 P CA 1.701 64.772 63.100 -0.049 0.000 0.858 106 P CB -0.085 31.593 31.700 -0.037 0.000 0.789 107 R N 0.194 120.672 120.500 -0.037 0.000 2.177 107 R HA -0.208 4.132 4.340 -0.000 0.000 0.221 107 R C 2.150 178.426 176.300 -0.039 0.000 1.110 107 R CA 2.335 58.415 56.100 -0.033 0.000 0.875 107 R CB -1.375 28.910 30.300 -0.024 0.000 0.810 107 R HN 0.017 nan 8.270 nan 0.000 0.437 108 A N 0.602 123.400 122.820 -0.037 0.000 2.016 108 A HA -0.277 4.043 4.320 -0.000 0.000 0.225 108 A C 2.207 179.757 177.584 -0.057 0.000 1.230 108 A CA 2.332 54.344 52.037 -0.041 0.000 0.678 108 A CB -0.869 18.109 19.000 -0.037 0.000 0.826 108 A HN 0.546 nan 8.150 nan 0.000 0.484 109 I N -1.279 119.249 120.570 -0.070 0.000 2.272 109 I HA -0.160 4.010 4.170 -0.000 0.000 0.235 109 I C 2.386 178.457 176.117 -0.078 0.000 1.071 109 I CA 0.966 62.213 61.300 -0.089 0.000 1.374 109 I CB -0.527 37.409 38.000 -0.107 0.000 1.121 109 I HN 0.292 nan 8.210 nan 0.000 0.420 110 L N 0.711 121.893 121.223 -0.068 0.000 2.054 110 L HA -0.322 4.018 4.340 -0.000 0.000 0.220 110 L C 2.601 179.441 176.870 -0.050 0.000 1.081 110 L CA 1.763 56.569 54.840 -0.058 0.000 0.780 110 L CB -0.845 41.185 42.059 -0.048 0.000 0.893 110 L HN 0.341 nan 8.230 nan 0.000 0.438 111 E N 0.078 120.252 120.200 -0.043 0.000 2.012 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 111 E C 2.199 178.777 176.600 -0.037 0.000 1.007 111 E CA 1.277 57.656 56.400 -0.034 0.000 0.816 111 E CB -0.288 29.395 29.700 -0.028 0.000 0.762 111 E HN 0.482 nan 8.360 nan 0.000 0.451 112 L N 0.517 121.712 121.223 -0.047 0.000 2.549 112 L HA -0.087 4.253 4.340 -0.000 0.000 0.230 112 L C 2.230 179.060 176.870 -0.067 0.000 1.162 112 L CA 0.318 55.125 54.840 -0.055 0.000 0.834 112 L CB -0.438 41.577 42.059 -0.074 0.000 0.947 112 L HN 0.129 nan 8.230 nan 0.000 0.452 113 A N -0.111 122.670 122.820 -0.066 0.000 2.169 113 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 113 A C 1.657 179.215 177.584 -0.044 0.000 1.153 113 A CA 0.753 52.750 52.037 -0.068 0.000 0.756 113 A CB -0.247 18.710 19.000 -0.072 0.000 0.813 113 A HN 0.492 nan 8.150 nan 0.000 0.471 114 G N -1.181 107.600 108.800 -0.033 0.000 2.248 114 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.252 114 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.252 114 G C -0.222 174.664 174.900 -0.023 0.000 1.085 114 G CA 0.052 45.140 45.100 -0.019 0.000 0.845 114 G HN 0.848 nan 8.290 nan 0.000 0.494 115 V N 0.017 119.915 119.914 -0.028 0.000 2.448 115 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 115 V C 1.016 177.096 176.094 -0.023 0.000 1.025 115 V CA 0.509 62.792 62.300 -0.029 0.000 0.859 115 V CB 1.569 33.370 31.823 -0.038 0.000 0.988 115 V HN 0.430 nan 8.190 nan 0.000 0.431 116 T N 1.698 116.241 114.554 -0.019 0.000 3.023 116 T HA 0.161 4.511 4.350 -0.000 0.000 0.249 116 T C 0.215 174.906 174.700 -0.014 0.000 1.050 116 T CA 0.442 62.533 62.100 -0.015 0.000 1.088 116 T CB 0.103 68.964 68.868 -0.011 0.000 0.946 116 T HN 0.711 nan 8.240 nan 0.000 0.480 117 D N 1.140 121.531 120.400 -0.016 0.000 2.620 117 D HA 0.490 5.130 4.640 -0.000 0.000 0.252 117 D C -1.119 175.170 176.300 -0.017 0.000 1.207 117 D CA -0.216 53.776 54.000 -0.014 0.000 0.884 117 D CB 2.195 42.989 40.800 -0.010 0.000 1.262 117 D HN 0.348 nan 8.370 nan 0.000 0.552 118 I N 1.224 121.784 120.570 -0.017 0.000 2.828 118 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 118 I C -1.828 174.281 176.117 -0.014 0.000 1.459 118 I CA -0.670 60.619 61.300 -0.018 0.000 1.015 118 I CB 2.230 40.214 38.000 -0.027 0.000 1.345 118 I HN 0.178 nan 8.210 nan 0.000 0.449 119 L N 5.881 127.097 121.223 -0.011 0.000 2.287 119 L HA 0.563 4.903 4.340 -0.000 0.000 0.287 119 L C -0.315 176.551 176.870 -0.008 0.000 1.022 119 L CA -0.285 54.551 54.840 -0.007 0.000 0.814 119 L CB 1.688 43.746 42.059 -0.002 0.000 1.217 119 L HN 0.553 nan 8.230 nan 0.000 0.420 120 T N 2.165 116.714 114.554 -0.008 0.000 2.916 120 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 120 T C -1.075 173.623 174.700 -0.004 0.000 1.055 120 T CA -0.670 61.425 62.100 -0.008 0.000 1.009 120 T CB 2.114 70.973 68.868 -0.013 0.000 1.118 120 T HN 0.340 nan 8.240 nan 0.000 0.497 121 K N 2.282 122.680 120.400 -0.002 0.000 2.587 121 K HA 0.233 4.553 4.320 -0.000 0.000 0.256 121 K C -1.501 175.101 176.600 0.003 0.000 0.974 121 K CA -0.292 55.995 56.287 0.001 0.000 0.855 121 K CB 1.056 33.557 32.500 0.003 0.000 1.292 121 K HN 0.575 nan 8.250 nan 0.000 0.444 122 E N 4.800 125.001 120.200 0.003 0.000 2.194 122 E HA 0.354 4.704 4.350 -0.000 0.000 0.284 122 E C -0.254 176.351 176.600 0.009 0.000 1.035 122 E CA -0.472 55.932 56.400 0.006 0.000 0.836 122 E CB 1.029 30.732 29.700 0.004 0.000 1.070 122 E HN 0.393 nan 8.360 nan 0.000 0.401 123 L N 1.500 122.730 121.223 0.013 0.000 2.271 123 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 123 L C 1.004 177.883 176.870 0.015 0.000 1.013 123 L CA -0.670 54.177 54.840 0.012 0.000 0.820 123 L CB 1.424 43.491 42.059 0.012 0.000 1.352 123 L HN 0.837 nan 8.230 nan 0.000 0.443 124 G N 0.620 109.427 108.800 0.011 0.000 2.547 124 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.271 124 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.271 124 G C -0.017 174.888 174.900 0.009 0.000 1.209 124 G CA 0.099 45.205 45.100 0.009 0.000 0.959 124 G HN 0.771 nan 8.290 nan 0.000 0.563 125 S N 0.641 116.347 115.700 0.010 0.000 2.510 125 S HA 0.395 4.865 4.470 -0.000 0.000 0.279 125 S C 1.446 176.055 174.600 0.016 0.000 1.284 125 S CA 0.189 58.394 58.200 0.009 0.000 1.059 125 S CB 0.483 63.687 63.200 0.007 0.000 0.901 125 S HN 0.579 nan 8.310 nan 0.000 0.491 126 R N 3.422 123.929 120.500 0.010 0.000 2.335 126 R HA 0.076 4.416 4.340 -0.000 0.000 0.223 126 R C 0.574 176.880 176.300 0.009 0.000 0.940 126 R CA -0.159 55.947 56.100 0.010 0.000 1.086 126 R CB -0.994 29.309 30.300 0.005 0.000 1.073 126 R HN 0.696 nan 8.270 nan 0.000 0.504 127 N N 3.577 122.284 118.700 0.011 0.000 2.315 127 N HA -0.067 4.673 4.740 -0.000 0.000 0.270 127 N C -1.403 174.109 175.510 0.004 0.000 1.329 127 N CA -0.630 52.423 53.050 0.006 0.000 0.860 127 N CB 1.127 39.618 38.487 0.007 0.000 1.095 127 N HN 0.018 nan 8.380 nan 0.000 0.487 128 P HA -0.216 nan 4.420 nan 0.000 0.216 128 P C 1.779 179.057 177.300 -0.037 0.000 1.157 128 P CA 1.309 64.395 63.100 -0.023 0.000 0.880 128 P CB 0.252 31.936 31.700 -0.026 0.000 0.791 129 I N 0.164 120.691 120.570 -0.071 0.000 2.118 129 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 129 I C 2.145 178.296 176.117 0.056 0.000 1.070 129 I CA 1.770 63.010 61.300 -0.101 0.000 1.327 129 I CB -0.855 37.001 38.000 -0.240 0.000 1.034 129 I HN -0.003 nan 8.210 nan 0.000 0.405 130 N N 0.511 119.268 118.700 0.095 0.000 2.459 130 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 130 N C 1.719 177.335 175.510 0.176 0.000 1.046 130 N CA 0.858 54.064 53.050 0.261 0.000 0.904 130 N CB 0.141 38.816 38.487 0.313 0.000 0.964 130 N HN 0.311 nan 8.380 nan 0.000 0.444 131 I N 1.392 122.005 120.570 0.072 0.000 2.277 131 I HA -0.072 4.098 4.170 -0.000 0.000 0.243 131 I C 2.362 178.461 176.117 -0.030 0.000 1.094 131 I CA 0.463 61.781 61.300 0.030 0.000 1.393 131 I CB -1.278 36.727 38.000 0.008 0.000 1.078 131 I HN -0.020 nan 8.210 nan 0.000 0.417 132 A N 0.089 122.873 122.820 -0.059 0.000 1.892 132 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 132 A C 2.264 179.688 177.584 -0.266 0.000 1.188 132 A CA 1.692 53.639 52.037 -0.149 0.000 0.631 132 A CB -1.258 17.644 19.000 -0.163 0.000 0.822 132 A HN 0.407 nan 8.150 nan 0.000 0.447 133 Y N -0.235 119.877 120.300 -0.313 0.000 2.274 133 Y HA -0.090 4.460 4.550 -0.000 0.000 0.290 133 Y C 2.819 178.362 175.900 -0.596 0.000 1.145 133 Y CA 1.053 58.819 58.100 -0.556 0.000 1.203 133 Y CB -0.257 37.629 38.460 -0.957 0.000 0.984 133 Y HN 0.356 nan 8.280 nan 0.000 0.533 134 A N -1.071 121.594 122.820 -0.258 0.000 1.968 134 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 134 A C 2.241 179.770 177.584 -0.092 0.000 1.169 134 A CA 1.888 53.864 52.037 -0.101 0.000 0.638 134 A CB -0.983 18.066 19.000 0.082 0.000 0.812 134 A HN 0.372 nan 8.150 nan 0.000 0.446 135 T N 0.380 114.865 114.554 -0.115 0.000 2.708 135 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 135 T C 2.018 176.643 174.700 -0.125 0.000 1.037 135 T CA 1.640 63.679 62.100 -0.103 0.000 1.146 135 T CB -0.277 68.526 68.868 -0.109 0.000 0.865 135 T HN 0.303 nan 8.240 nan 0.000 0.435 136 M N 1.133 120.619 119.600 -0.190 0.000 2.080 136 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 136 M C 2.354 178.578 176.300 -0.126 0.000 1.068 136 M CA 1.437 56.626 55.300 -0.186 0.000 1.109 136 M CB -1.091 31.342 32.600 -0.278 0.000 1.342 136 M HN 0.141 nan 8.290 nan 0.000 0.405 137 E N 0.266 120.393 120.200 -0.121 0.000 2.160 137 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 137 E C 2.043 178.628 176.600 -0.024 0.000 0.991 137 E CA 1.414 57.783 56.400 -0.052 0.000 0.810 137 E CB -0.186 29.505 29.700 -0.015 0.000 0.742 137 E HN 0.475 nan 8.360 nan 0.000 0.466 138 A N 0.888 123.688 122.820 -0.033 0.000 1.858 138 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 138 A C 2.437 180.002 177.584 -0.031 0.000 1.190 138 A CA 1.231 53.259 52.037 -0.016 0.000 0.617 138 A CB -0.795 18.192 19.000 -0.022 0.000 0.827 138 A HN 0.222 nan 8.150 nan 0.000 0.443 139 L N -1.057 120.132 121.223 -0.057 0.000 1.955 139 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 139 L C 2.785 179.624 176.870 -0.050 0.000 1.072 139 L CA 2.017 56.816 54.840 -0.067 0.000 0.755 139 L CB -0.590 41.421 42.059 -0.080 0.000 0.888 139 L HN 0.495 nan 8.230 nan 0.000 0.432 140 R N 0.135 120.607 120.500 -0.047 0.000 2.204 140 R HA -0.248 4.092 4.340 -0.000 0.000 0.253 140 R C 2.049 178.346 176.300 -0.005 0.000 1.172 140 R CA 1.717 57.800 56.100 -0.028 0.000 0.994 140 R CB -0.135 30.148 30.300 -0.029 0.000 0.874 140 R HN 0.498 nan 8.270 nan 0.000 0.462 141 Q N 0.005 119.808 119.800 0.006 0.000 2.403 141 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 141 Q C -0.090 175.947 176.000 0.062 0.000 0.932 141 Q CA -0.122 55.702 55.803 0.035 0.000 0.945 141 Q CB 0.269 29.035 28.738 0.048 0.000 1.045 141 Q HN 0.340 nan 8.270 nan 0.000 0.511 142 L N 1.689 122.925 121.223 0.022 0.000 2.456 142 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 142 L C 0.449 177.365 176.870 0.076 0.000 1.189 142 L CA 0.288 55.133 54.840 0.009 0.000 0.846 142 L CB 0.208 42.184 42.059 -0.138 0.000 1.111 142 L HN -0.016 nan 8.230 nan 0.000 0.475 143 R N 1.157 121.779 120.500 0.204 0.000 2.912 143 R HA 0.654 4.994 4.340 -0.000 0.000 0.262 143 R C -0.685 175.702 176.300 0.144 0.000 1.057 143 R CA -0.755 55.431 56.100 0.143 0.000 0.981 143 R CB 2.047 32.423 30.300 0.127 0.000 1.201 143 R HN 0.488 nan 8.270 nan 0.000 0.484 144 T N 0.223 114.828 114.554 0.084 0.000 2.916 144 T HA 0.255 4.605 4.350 -0.000 0.000 0.292 144 T C 1.123 175.855 174.700 0.053 0.000 1.064 144 T CA -0.630 61.511 62.100 0.068 0.000 1.011 144 T CB 2.321 71.211 68.868 0.037 0.000 1.152 144 T HN 0.446 nan 8.240 nan 0.000 0.510 145 K N 1.052 121.479 120.400 0.045 0.000 2.034 145 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 145 K C 2.231 178.844 176.600 0.021 0.000 1.051 145 K CA 1.920 58.224 56.287 0.029 0.000 0.931 145 K CB -0.481 32.033 32.500 0.024 0.000 0.715 145 K HN 0.616 nan 8.250 nan 0.000 0.446 146 A N 1.931 124.763 122.820 0.020 0.000 1.859 146 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 146 A C 1.752 179.345 177.584 0.016 0.000 1.198 146 A CA 2.336 54.382 52.037 0.015 0.000 0.629 146 A CB -0.960 18.049 19.000 0.014 0.000 0.830 146 A HN 0.458 nan 8.150 nan 0.000 0.446 147 D N -0.148 120.264 120.400 0.021 0.000 2.160 147 D HA -0.176 4.464 4.640 -0.000 0.000 0.189 147 D C 2.114 178.425 176.300 0.018 0.000 1.003 147 D CA 2.006 56.018 54.000 0.021 0.000 0.846 147 D CB -0.963 39.855 40.800 0.030 0.000 0.949 147 D HN 0.250 nan 8.370 nan 0.000 0.446 148 V N 1.477 121.402 119.914 0.019 0.000 2.324 148 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 148 V C 2.367 178.465 176.094 0.007 0.000 1.060 148 V CA 1.935 64.242 62.300 0.010 0.000 1.042 148 V CB -0.688 31.138 31.823 0.005 0.000 0.650 148 V HN 0.227 nan 8.190 nan 0.000 0.450 149 E N -0.346 119.859 120.200 0.008 0.000 2.085 149 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 149 E C 2.541 179.145 176.600 0.006 0.000 0.994 149 E CA 1.042 57.446 56.400 0.006 0.000 0.801 149 E CB -0.233 29.471 29.700 0.007 0.000 0.743 149 E HN 0.334 nan 8.360 nan 0.000 0.453 150 R N 0.848 121.352 120.500 0.008 0.000 2.080 150 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 150 R C 2.410 178.714 176.300 0.007 0.000 1.137 150 R CA 1.201 57.306 56.100 0.008 0.000 0.943 150 R CB -0.728 29.578 30.300 0.010 0.000 0.846 150 R HN 0.253 nan 8.270 nan 0.000 0.431 151 L N 0.007 121.234 121.223 0.007 0.000 2.131 151 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 151 L C 2.069 178.941 176.870 0.004 0.000 1.092 151 L CA 1.323 56.167 54.840 0.006 0.000 0.759 151 L CB -0.273 41.790 42.059 0.006 0.000 0.903 151 L HN 0.106 nan 8.230 nan 0.000 0.435 152 R N -0.534 119.967 120.500 0.003 0.000 2.334 152 R HA 0.051 4.391 4.340 -0.000 0.000 0.220 152 R C 1.781 178.082 176.300 0.002 0.000 0.917 152 R CA -0.090 56.011 56.100 0.001 0.000 1.073 152 R CB 0.191 30.490 30.300 -0.001 0.000 1.056 152 R HN 0.318 nan 8.270 nan 0.000 0.506 153 K N 0.947 121.348 120.400 0.003 0.000 1.980 153 K HA 0.016 4.336 4.320 -0.000 0.000 0.208 153 K C 1.072 177.673 176.600 0.002 0.000 1.043 153 K CA 0.932 57.221 56.287 0.003 0.000 0.938 153 K CB -0.306 32.196 32.500 0.003 0.000 0.724 153 K HN 0.271 nan 8.250 nan 0.000 0.438 154 G N 0.000 108.802 108.800 0.003 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 0.003 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925