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 1j22_1_A DATA FIRST_RESID 5 DATA SEQUENCE VKVVVDSREL RSEVVKRLKL LGVKLEVKTL DVGDYIISED VAIERKSAND DATA SEQUENCE LIQSIIDGGL FDQVKRLKEA YSRPIMIVEG SLYGIRNVHP NAIRGAIAAV DATA SEQUENCE TVDFGVPIIF SSTPEETAQY IFLIAKREQE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.127 176.094 0.055 0.000 1.182 5 V CA 0.000 62.324 62.300 0.039 0.000 1.235 5 V CB 0.000 31.824 31.823 0.001 0.000 1.184 6 K N 2.035 122.458 120.400 0.037 0.000 2.244 6 K HA 0.904 5.224 4.320 0.000 0.000 0.260 6 K C -1.287 175.341 176.600 0.048 0.000 0.951 6 K CA -0.851 55.462 56.287 0.044 0.000 0.826 6 K CB 2.415 34.935 32.500 0.033 0.000 1.108 6 K HN 0.658 nan 8.250 nan 0.000 0.433 7 V N 2.565 122.518 119.914 0.066 0.000 2.709 7 V HA 0.268 4.389 4.120 0.000 0.000 0.308 7 V C -0.536 175.604 176.094 0.078 0.000 1.062 7 V CA -1.062 61.287 62.300 0.081 0.000 0.901 7 V CB 2.155 34.054 31.823 0.126 0.000 1.003 7 V HN 0.476 nan 8.190 nan 0.000 0.425 8 V N 4.663 124.612 119.914 0.058 0.000 2.432 8 V HA 0.494 4.615 4.120 0.000 0.000 0.275 8 V C -0.108 175.985 176.094 -0.002 0.000 1.043 8 V CA -0.266 62.050 62.300 0.027 0.000 0.925 8 V CB 1.724 33.557 31.823 0.016 0.000 0.985 8 V HN 0.632 nan 8.190 nan 0.000 0.466 9 V N 4.669 124.555 119.914 -0.046 0.000 2.604 9 V HA 0.484 4.604 4.120 0.000 0.000 0.305 9 V C -0.354 175.620 176.094 -0.199 0.000 1.043 9 V CA -0.666 61.515 62.300 -0.198 0.000 0.888 9 V CB 2.161 33.904 31.823 -0.132 0.000 0.995 9 V HN 1.029 nan 8.190 nan 0.000 0.429 10 D N 3.712 123.937 120.400 -0.292 0.000 2.424 10 D HA 0.148 4.789 4.640 0.000 0.000 0.244 10 D C 1.467 177.680 176.300 -0.145 0.000 1.134 10 D CA 0.847 54.738 54.000 -0.182 0.000 0.881 10 D CB 1.650 42.340 40.800 -0.183 0.000 1.191 10 D HN 0.745 nan 8.370 nan 0.000 0.445 11 S N 3.455 119.104 115.700 -0.085 0.000 2.392 11 S HA -0.322 4.148 4.470 0.000 0.000 0.232 11 S C 1.842 176.409 174.600 -0.055 0.000 1.041 11 S CA 0.931 59.096 58.200 -0.058 0.000 1.026 11 S CB -0.258 62.920 63.200 -0.037 0.000 0.845 11 S HN 0.534 nan 8.310 nan 0.000 0.465 12 R N 1.328 121.789 120.500 -0.064 0.000 2.193 12 R HA 0.136 4.476 4.340 0.000 0.000 0.229 12 R C 2.078 178.350 176.300 -0.048 0.000 1.110 12 R CA 1.204 57.275 56.100 -0.049 0.000 0.988 12 R CB -0.264 30.007 30.300 -0.048 0.000 0.871 12 R HN 0.518 nan 8.270 nan 0.000 0.458 13 E N -0.455 119.696 120.200 -0.082 0.000 2.452 13 E HA -0.007 4.344 4.350 0.000 0.000 0.197 13 E C 1.547 178.146 176.600 -0.001 0.000 1.022 13 E CA -0.026 56.344 56.400 -0.050 0.000 0.890 13 E CB 0.023 29.622 29.700 -0.169 0.000 0.918 13 E HN 0.120 nan 8.360 nan 0.000 0.496 14 L N 1.698 122.909 121.223 -0.021 0.000 2.054 14 L HA -0.234 4.106 4.340 0.000 0.000 0.220 14 L C 1.615 178.499 176.870 0.024 0.000 1.081 14 L CA 1.969 56.812 54.840 0.005 0.000 0.780 14 L CB -0.112 41.943 42.059 -0.007 0.000 0.893 14 L HN -0.027 nan 8.230 nan 0.000 0.438 15 R N -0.639 119.872 120.500 0.018 0.000 2.426 15 R HA 0.195 4.535 4.340 0.000 0.000 0.263 15 R C 0.694 177.012 176.300 0.028 0.000 0.961 15 R CA 0.444 56.557 56.100 0.021 0.000 1.086 15 R CB -0.336 29.971 30.300 0.012 0.000 1.186 15 R HN 0.506 nan 8.270 nan 0.000 0.537 16 S N 0.015 115.742 115.700 0.045 0.000 2.624 16 S HA 0.116 4.586 4.470 0.000 0.000 0.263 16 S C 0.988 175.618 174.600 0.049 0.000 1.287 16 S CA -0.746 57.486 58.200 0.053 0.000 0.990 16 S CB 1.435 64.687 63.200 0.087 0.000 0.950 16 S HN 0.029 nan 8.310 nan 0.000 0.561 17 E N 0.542 120.765 120.200 0.038 0.000 2.347 17 E HA -0.022 4.328 4.350 0.000 0.000 0.196 17 E C 1.979 178.593 176.600 0.023 0.000 1.008 17 E CA 0.459 56.874 56.400 0.024 0.000 0.852 17 E CB -0.539 29.171 29.700 0.016 0.000 0.783 17 E HN 0.520 nan 8.360 nan 0.000 0.505 18 V N 0.629 120.568 119.914 0.041 0.000 2.307 18 V HA -0.194 3.926 4.120 0.000 0.000 0.245 18 V C 2.492 178.604 176.094 0.030 0.000 1.045 18 V CA 1.172 63.480 62.300 0.015 0.000 1.024 18 V CB -0.489 31.345 31.823 0.018 0.000 0.651 18 V HN 0.073 nan 8.190 nan 0.000 0.449 19 V N 0.146 120.120 119.914 0.100 0.000 2.407 19 V HA -0.291 3.829 4.120 0.000 0.000 0.248 19 V C 2.459 178.582 176.094 0.048 0.000 1.055 19 V CA 2.356 64.720 62.300 0.107 0.000 1.049 19 V CB -0.657 31.238 31.823 0.120 0.000 0.662 19 V HN 0.588 nan 8.190 nan 0.000 0.455 20 K N 0.289 120.707 120.400 0.030 0.000 2.032 20 K HA -0.271 4.049 4.320 0.000 0.000 0.209 20 K C 2.353 178.945 176.600 -0.012 0.000 1.048 20 K CA 1.901 58.193 56.287 0.008 0.000 0.927 20 K CB -0.133 32.370 32.500 0.005 0.000 0.712 20 K HN 0.243 nan 8.250 nan 0.000 0.441 21 R N 1.185 121.672 120.500 -0.022 0.000 2.092 21 R HA -0.003 4.338 4.340 0.000 0.000 0.231 21 R C 2.160 178.417 176.300 -0.072 0.000 1.119 21 R CA 1.285 57.353 56.100 -0.053 0.000 0.970 21 R CB -0.667 29.599 30.300 -0.056 0.000 0.864 21 R HN 0.292 nan 8.270 nan 0.000 0.440 22 L N 0.319 121.519 121.223 -0.039 0.000 2.042 22 L HA -0.192 4.149 4.340 0.000 0.000 0.210 22 L C 2.337 179.195 176.870 -0.020 0.000 1.076 22 L CA 1.793 56.620 54.840 -0.021 0.000 0.749 22 L CB -0.393 41.684 42.059 0.031 0.000 0.893 22 L HN 0.216 nan 8.230 nan 0.000 0.432 23 K N -0.049 120.346 120.400 -0.007 0.000 2.097 23 K HA -0.127 4.193 4.320 0.000 0.000 0.205 23 K C 2.097 178.675 176.600 -0.037 0.000 1.050 23 K CA 1.037 57.320 56.287 -0.007 0.000 0.938 23 K CB -0.136 32.367 32.500 0.004 0.000 0.718 23 K HN 0.257 nan 8.250 nan 0.000 0.442 24 L N 0.866 122.053 121.223 -0.059 0.000 2.131 24 L HA -0.154 4.186 4.340 0.000 0.000 0.210 24 L C 2.025 178.818 176.870 -0.129 0.000 1.092 24 L CA 0.937 55.730 54.840 -0.079 0.000 0.759 24 L CB -0.257 41.754 42.059 -0.081 0.000 0.903 24 L HN 0.204 nan 8.230 nan 0.000 0.435 25 L N -0.547 120.558 121.223 -0.197 0.000 2.552 25 L HA 0.034 4.374 4.340 0.000 0.000 0.227 25 L C 1.459 178.193 176.870 -0.226 0.000 1.146 25 L CA 0.662 55.278 54.840 -0.373 0.000 0.858 25 L CB -0.434 41.211 42.059 -0.690 0.000 0.969 25 L HN 0.509 nan 8.230 nan 0.000 0.451 26 G N -0.319 108.432 108.800 -0.082 0.000 2.141 26 G HA2 -0.236 3.725 3.960 0.000 0.000 0.231 26 G HA3 -0.236 3.725 3.960 0.000 0.000 0.231 26 G C 0.226 175.165 174.900 0.064 0.000 0.984 26 G CA -0.035 45.066 45.100 0.002 0.000 0.660 26 G HN 0.080 nan 8.290 nan 0.000 0.525 27 V N 1.586 121.548 119.914 0.080 0.000 2.637 27 V HA 0.363 4.483 4.120 0.000 0.000 0.296 27 V C 0.441 176.581 176.094 0.077 0.000 1.046 27 V CA -0.191 62.181 62.300 0.119 0.000 1.066 27 V CB 1.397 33.308 31.823 0.148 0.000 0.968 27 V HN 0.218 nan 8.190 nan 0.000 0.483 28 K N 6.006 126.450 120.400 0.072 0.000 2.264 28 K HA 0.500 4.820 4.320 0.000 0.000 0.277 28 K C -0.733 175.902 176.600 0.057 0.000 1.067 28 K CA -0.132 56.187 56.287 0.054 0.000 0.900 28 K CB 1.002 33.528 32.500 0.044 0.000 1.124 28 K HN 0.490 nan 8.250 nan 0.000 0.469 29 L N 1.822 123.077 121.223 0.055 0.000 2.307 29 L HA 0.332 4.672 4.340 0.000 0.000 0.282 29 L C 0.508 177.401 176.870 0.039 0.000 1.051 29 L CA -0.525 54.349 54.840 0.058 0.000 0.804 29 L CB 1.127 43.227 42.059 0.068 0.000 1.197 29 L HN 0.543 nan 8.230 nan 0.000 0.431 30 E N 2.783 123.004 120.200 0.034 0.000 2.165 30 E HA 0.427 4.777 4.350 0.000 0.000 0.266 30 E C -1.417 175.189 176.600 0.009 0.000 0.889 30 E CA -0.715 55.698 56.400 0.021 0.000 0.756 30 E CB 1.801 31.514 29.700 0.021 0.000 1.131 30 E HN 0.326 nan 8.360 nan 0.000 0.411 31 V N 4.830 124.746 119.914 0.002 0.000 2.546 31 V HA 0.395 4.516 4.120 0.000 0.000 0.284 31 V C 0.101 176.187 176.094 -0.014 0.000 1.050 31 V CA -0.195 62.098 62.300 -0.013 0.000 0.981 31 V CB 1.119 32.935 31.823 -0.012 0.000 0.990 31 V HN 0.706 nan 8.190 nan 0.000 0.474 32 K N 1.817 122.201 120.400 -0.026 0.000 2.533 32 K HA 0.560 4.880 4.320 0.000 0.000 0.272 32 K C -1.086 175.497 176.600 -0.029 0.000 0.985 32 K CA -0.850 55.425 56.287 -0.018 0.000 0.876 32 K CB 2.343 34.839 32.500 -0.008 0.000 1.452 32 K HN 0.532 nan 8.250 nan 0.000 0.439 33 T N 2.288 116.830 114.554 -0.019 0.000 2.853 33 T HA 0.373 4.724 4.350 0.000 0.000 0.317 33 T C -0.328 174.363 174.700 -0.014 0.000 1.059 33 T CA -0.562 61.525 62.100 -0.023 0.000 0.954 33 T CB -0.127 68.731 68.868 -0.017 0.000 0.994 33 T HN 0.207 nan 8.240 nan 0.000 0.479 34 L N 2.720 123.933 121.223 -0.017 0.000 2.312 34 L HA 0.412 4.753 4.340 0.000 0.000 0.281 34 L C 1.073 177.947 176.870 0.006 0.000 1.070 34 L CA -0.827 54.016 54.840 0.005 0.000 0.805 34 L CB 0.884 42.951 42.059 0.012 0.000 1.174 34 L HN 0.484 nan 8.230 nan 0.000 0.434 35 D N 1.044 121.454 120.400 0.017 0.000 2.317 35 D HA 0.015 4.655 4.640 0.000 0.000 0.211 35 D C 0.106 176.419 176.300 0.022 0.000 0.966 35 D CA 0.987 54.993 54.000 0.011 0.000 0.876 35 D CB 0.851 41.653 40.800 0.003 0.000 0.927 35 D HN 0.181 nan 8.370 nan 0.000 0.519 36 V N -1.021 118.926 119.914 0.055 0.000 2.924 36 V HA 0.548 4.668 4.120 0.000 0.000 0.300 36 V C -0.980 175.189 176.094 0.124 0.000 1.227 36 V CA 0.362 62.711 62.300 0.081 0.000 0.954 36 V CB 1.471 33.354 31.823 0.100 0.000 1.055 36 V HN 0.398 nan 8.190 nan 0.000 0.429 37 G N 4.871 113.702 108.800 0.051 0.000 2.675 37 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 37 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 37 G C -0.431 174.425 174.900 -0.073 0.000 1.215 37 G CA 0.112 45.204 45.100 -0.014 0.000 0.777 37 G HN 0.803 nan 8.290 nan 0.000 0.638 38 D N -0.552 119.783 120.400 -0.108 0.000 2.470 38 D HA 0.153 4.794 4.640 0.000 0.000 0.238 38 D C 0.099 176.053 176.300 -0.577 0.000 1.054 38 D CA 1.206 55.042 54.000 -0.274 0.000 0.896 38 D CB 0.610 41.313 40.800 -0.163 0.000 1.118 38 D HN 0.407 nan 8.370 nan 0.000 0.497 39 Y N 0.886 121.142 120.300 -0.074 0.000 2.331 39 Y HA 0.329 4.879 4.550 0.000 0.000 0.326 39 Y C -0.311 175.515 175.900 -0.122 0.000 1.020 39 Y CA -0.935 57.124 58.100 -0.068 0.000 1.136 39 Y CB 1.827 40.260 38.460 -0.045 0.000 1.157 39 Y HN -0.260 nan 8.280 nan 0.000 0.444 40 I N 4.869 125.433 120.570 -0.011 0.000 2.336 40 I HA 0.180 4.350 4.170 0.000 0.000 0.292 40 I C 0.522 176.626 176.117 -0.022 0.000 0.991 40 I CA -0.389 60.855 61.300 -0.092 0.000 1.227 40 I CB 1.327 39.282 38.000 -0.074 0.000 1.366 40 I HN 0.727 nan 8.210 nan 0.000 0.466 41 I N 3.388 123.930 120.570 -0.047 0.000 2.731 41 I HA 0.015 4.185 4.170 0.000 0.000 0.260 41 I C 1.150 177.264 176.117 -0.005 0.000 1.138 41 I CA 0.945 62.235 61.300 -0.015 0.000 1.461 41 I CB -0.194 37.790 38.000 -0.026 0.000 1.128 41 I HN 0.722 nan 8.210 nan 0.000 0.438 42 S N -1.138 114.560 115.700 -0.003 0.000 2.727 42 S HA 0.336 4.807 4.470 0.000 0.000 0.278 42 S C 0.410 175.058 174.600 0.080 0.000 1.186 42 S CA -0.656 57.562 58.200 0.031 0.000 0.836 42 S CB 1.497 64.712 63.200 0.025 0.000 1.186 42 S HN 0.095 nan 8.310 nan 0.000 0.499 43 E N 0.366 120.622 120.200 0.093 0.000 2.267 43 E HA -0.119 4.231 4.350 0.000 0.000 0.197 43 E C 0.371 177.092 176.600 0.202 0.000 0.998 43 E CA 1.460 57.942 56.400 0.136 0.000 0.830 43 E CB -0.119 29.628 29.700 0.078 0.000 0.751 43 E HN 0.517 nan 8.360 nan 0.000 0.491 44 D N -0.570 119.921 120.400 0.153 0.000 2.455 44 D HA 0.036 4.676 4.640 0.000 0.000 0.228 44 D C 0.046 176.430 176.300 0.140 0.000 1.070 44 D CA 0.266 54.367 54.000 0.168 0.000 0.881 44 D CB 0.882 41.737 40.800 0.091 0.000 1.087 44 D HN -0.080 nan 8.370 nan 0.000 0.498 45 V N 1.543 121.481 119.914 0.039 0.000 2.370 45 V HA 0.666 4.786 4.120 0.000 0.000 0.279 45 V C -0.003 175.965 176.094 -0.211 0.000 1.029 45 V CA -0.630 61.639 62.300 -0.051 0.000 0.870 45 V CB 1.210 33.014 31.823 -0.032 0.000 0.984 45 V HN 0.117 nan 8.190 nan 0.000 0.451 46 A N 6.084 128.705 122.820 -0.332 0.000 2.414 46 A HA 0.909 5.229 4.320 0.000 0.000 0.306 46 A C -1.001 176.442 177.584 -0.235 0.000 1.054 46 A CA -0.574 51.162 52.037 -0.502 0.000 0.724 46 A CB 1.330 19.560 19.000 -1.284 0.000 1.267 46 A HN 0.729 nan 8.150 nan 0.000 0.418 47 I N 1.057 121.548 120.570 -0.131 0.000 2.433 47 I HA 0.406 4.576 4.170 0.000 0.000 0.292 47 I C -0.278 175.843 176.117 0.005 0.000 1.001 47 I CA -0.430 60.846 61.300 -0.040 0.000 1.119 47 I CB 2.080 40.089 38.000 0.015 0.000 1.289 47 I HN 0.817 nan 8.210 nan 0.000 0.438 48 E N 6.471 126.658 120.200 -0.021 0.000 2.145 48 E HA 0.312 4.662 4.350 0.000 0.000 0.270 48 E C -0.676 175.920 176.600 -0.008 0.000 0.906 48 E CA -0.707 55.686 56.400 -0.012 0.000 0.761 48 E CB 1.120 30.795 29.700 -0.041 0.000 1.116 48 E HN 0.415 nan 8.360 nan 0.000 0.408 49 R N 4.389 124.914 120.500 0.042 0.000 2.265 49 R HA 0.358 4.698 4.340 0.000 0.000 0.319 49 R C -0.960 175.338 176.300 -0.004 0.000 1.006 49 R CA -0.527 55.592 56.100 0.033 0.000 0.880 49 R CB 0.634 31.012 30.300 0.130 0.000 1.077 49 R HN 0.461 nan 8.270 nan 0.000 0.454 50 K N 2.668 123.046 120.400 -0.038 0.000 2.507 50 K HA 0.187 4.508 4.320 0.000 0.000 0.251 50 K C -0.852 175.726 176.600 -0.037 0.000 0.943 50 K CA -0.640 55.621 56.287 -0.043 0.000 0.794 50 K CB 1.683 34.140 32.500 -0.071 0.000 1.188 50 K HN 0.782 nan 8.250 nan 0.000 0.428 51 S N 2.437 118.125 115.700 -0.021 0.000 2.593 51 S HA 0.197 4.667 4.470 0.000 0.000 0.269 51 S C 1.319 175.911 174.600 -0.014 0.000 1.334 51 S CA 0.047 58.242 58.200 -0.009 0.000 1.015 51 S CB 1.513 64.712 63.200 -0.003 0.000 0.912 51 S HN 0.713 nan 8.310 nan 0.000 0.541 52 A N 2.165 124.986 122.820 0.002 0.000 1.908 52 A HA -0.189 4.132 4.320 0.000 0.000 0.218 52 A C 2.224 179.800 177.584 -0.012 0.000 1.181 52 A CA 1.760 53.799 52.037 0.003 0.000 0.627 52 A CB -1.266 17.745 19.000 0.020 0.000 0.818 52 A HN 0.985 nan 8.150 nan 0.000 0.445 53 N N -0.105 118.589 118.700 -0.009 0.000 2.120 53 N HA -0.189 4.551 4.740 0.000 0.000 0.188 53 N C 0.890 176.386 175.510 -0.024 0.000 1.024 53 N CA 1.782 54.824 53.050 -0.014 0.000 0.852 53 N CB -0.298 38.184 38.487 -0.008 0.000 1.003 53 N HN 0.385 nan 8.380 nan 0.000 0.424 54 D N 0.835 121.219 120.400 -0.027 0.000 2.178 54 D HA -0.110 4.530 4.640 0.000 0.000 0.202 54 D C 1.973 178.240 176.300 -0.055 0.000 0.974 54 D CA 0.248 54.225 54.000 -0.038 0.000 0.841 54 D CB -0.211 40.568 40.800 -0.036 0.000 0.953 54 D HN 0.267 nan 8.370 nan 0.000 0.478 55 L N 0.830 122.020 121.223 -0.055 0.000 2.017 55 L HA -0.082 4.258 4.340 0.000 0.000 0.208 55 L C 2.122 178.948 176.870 -0.074 0.000 1.073 55 L CA 1.359 56.155 54.840 -0.074 0.000 0.745 55 L CB -0.486 41.537 42.059 -0.060 0.000 0.894 55 L HN -0.048 nan 8.230 nan 0.000 0.432 56 I N -0.764 119.775 120.570 -0.052 0.000 2.208 56 I HA -0.310 3.860 4.170 0.000 0.000 0.245 56 I C 2.530 178.617 176.117 -0.049 0.000 1.097 56 I CA 1.378 62.650 61.300 -0.046 0.000 1.363 56 I CB -0.293 37.687 38.000 -0.033 0.000 1.051 56 I HN 0.413 nan 8.210 nan 0.000 0.413 57 Q N 1.116 120.888 119.800 -0.047 0.000 2.084 57 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 57 Q C 2.322 178.285 176.000 -0.063 0.000 0.978 57 Q CA 2.391 58.167 55.803 -0.044 0.000 0.844 57 Q CB -0.301 28.415 28.738 -0.037 0.000 0.898 57 Q HN 0.578 nan 8.270 nan 0.000 0.426 58 S N -0.961 114.687 115.700 -0.087 0.000 2.423 58 S HA -0.089 4.381 4.470 0.000 0.000 0.231 58 S C 1.910 176.415 174.600 -0.158 0.000 1.014 58 S CA 1.049 59.175 58.200 -0.123 0.000 0.965 58 S CB -0.445 62.663 63.200 -0.153 0.000 0.785 58 S HN 0.453 nan 8.310 nan 0.000 0.495 59 I N 1.060 121.546 120.570 -0.139 0.000 2.333 59 I HA -0.037 4.133 4.170 0.000 0.000 0.246 59 I C 2.384 178.459 176.117 -0.070 0.000 1.106 59 I CA 0.995 62.215 61.300 -0.134 0.000 1.411 59 I CB -0.327 37.620 38.000 -0.089 0.000 1.082 59 I HN 0.262 nan 8.210 nan 0.000 0.420 60 I N 0.899 121.441 120.570 -0.047 0.000 2.208 60 I HA -0.305 3.865 4.170 0.000 0.000 0.245 60 I C 1.481 177.584 176.117 -0.022 0.000 1.097 60 I CA 1.492 62.779 61.300 -0.023 0.000 1.363 60 I CB -0.360 37.629 38.000 -0.018 0.000 1.051 60 I HN 0.261 nan 8.210 nan 0.000 0.413 61 D N 0.536 120.914 120.400 -0.037 0.000 2.340 61 D HA 0.070 4.710 4.640 0.000 0.000 0.220 61 D C 1.461 177.743 176.300 -0.031 0.000 1.039 61 D CA 0.840 54.823 54.000 -0.029 0.000 0.866 61 D CB 0.270 41.050 40.800 -0.033 0.000 0.913 61 D HN 0.435 nan 8.370 nan 0.000 0.523 62 G N 1.041 109.812 108.800 -0.049 0.000 2.249 62 G HA2 -0.260 3.701 3.960 0.000 0.000 0.273 62 G HA3 -0.260 3.701 3.960 0.000 0.000 0.273 62 G C 1.036 175.896 174.900 -0.067 0.000 1.036 62 G CA 0.355 45.432 45.100 -0.039 0.000 0.824 62 G HN 0.493 nan 8.290 nan 0.000 0.504 63 G N -0.957 107.769 108.800 -0.124 0.000 3.020 63 G HA2 0.357 4.317 3.960 0.000 0.000 0.217 63 G HA3 0.357 4.317 3.960 0.000 0.000 0.217 63 G C 1.496 176.274 174.900 -0.204 0.000 1.144 63 G CA 0.897 45.928 45.100 -0.116 0.000 0.760 63 G HN 0.702 nan 8.290 nan 0.000 0.548 64 L N 0.363 121.359 121.223 -0.379 0.000 2.012 64 L HA 0.056 4.396 4.340 0.000 0.000 0.210 64 L C 2.358 178.929 176.870 -0.498 0.000 1.073 64 L CA 1.873 56.413 54.840 -0.500 0.000 0.748 64 L CB -0.665 40.966 42.059 -0.714 0.000 0.891 64 L HN 0.188 nan 8.230 nan 0.000 0.431 65 F N -0.061 119.786 119.950 -0.172 0.000 2.171 65 F HA -0.172 4.355 4.527 0.000 0.000 0.300 65 F C 2.427 178.112 175.800 -0.191 0.000 1.090 65 F CA 1.175 59.004 58.000 -0.285 0.000 1.293 65 F CB -1.231 37.720 39.000 -0.081 0.000 1.013 65 F HN 0.188 nan 8.300 nan 0.000 0.486 66 D N 0.071 120.493 120.400 0.036 0.000 2.144 66 D HA -0.155 4.485 4.640 0.000 0.000 0.199 66 D C 2.178 178.464 176.300 -0.024 0.000 0.984 66 D CA 1.144 55.161 54.000 0.029 0.000 0.834 66 D CB -0.360 40.452 40.800 0.020 0.000 0.955 66 D HN 0.426 nan 8.370 nan 0.000 0.465 67 Q N 0.261 120.013 119.800 -0.079 0.000 2.084 67 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 67 Q C 2.448 178.396 176.000 -0.087 0.000 0.978 67 Q CA 0.825 56.579 55.803 -0.082 0.000 0.844 67 Q CB 0.043 28.714 28.738 -0.111 0.000 0.898 67 Q HN 0.146 nan 8.270 nan 0.000 0.426 68 V N 1.500 121.318 119.914 -0.161 0.000 2.358 68 V HA -0.267 3.853 4.120 0.000 0.000 0.246 68 V C 2.306 178.362 176.094 -0.064 0.000 1.047 68 V CA 1.931 64.121 62.300 -0.182 0.000 1.035 68 V CB -0.550 31.002 31.823 -0.452 0.000 0.658 68 V HN 0.337 nan 8.190 nan 0.000 0.452 69 K N 0.592 120.979 120.400 -0.023 0.000 2.032 69 K HA -0.261 4.059 4.320 0.000 0.000 0.209 69 K C 2.366 179.006 176.600 0.066 0.000 1.048 69 K CA 2.011 58.359 56.287 0.102 0.000 0.927 69 K CB -0.214 32.369 32.500 0.138 0.000 0.712 69 K HN 0.335 nan 8.250 nan 0.000 0.441 70 R N 0.601 121.121 120.500 0.034 0.000 2.081 70 R HA -0.099 4.241 4.340 0.000 0.000 0.235 70 R C 2.312 178.639 176.300 0.045 0.000 1.131 70 R CA 1.391 57.508 56.100 0.029 0.000 0.960 70 R CB -0.240 30.068 30.300 0.014 0.000 0.856 70 R HN 0.247 nan 8.270 nan 0.000 0.436 71 L N 0.523 121.778 121.223 0.054 0.000 2.027 71 L HA -0.159 4.181 4.340 0.000 0.000 0.206 71 L C 2.450 179.400 176.870 0.133 0.000 1.074 71 L CA 1.599 56.503 54.840 0.106 0.000 0.745 71 L CB -0.300 41.798 42.059 0.065 0.000 0.898 71 L HN 0.182 nan 8.230 nan 0.000 0.433 72 K N -0.098 120.363 120.400 0.101 0.000 2.147 72 K HA -0.166 4.154 4.320 0.000 0.000 0.205 72 K C 1.857 178.498 176.600 0.068 0.000 1.049 72 K CA 1.213 57.563 56.287 0.106 0.000 0.936 72 K CB -0.053 32.525 32.500 0.129 0.000 0.722 72 K HN 0.407 nan 8.250 nan 0.000 0.446 73 E N 0.076 120.302 120.200 0.044 0.000 2.274 73 E HA -0.089 4.261 4.350 0.000 0.000 0.194 73 E C 1.688 178.250 176.600 -0.064 0.000 0.996 73 E CA 0.675 57.076 56.400 0.002 0.000 0.840 73 E CB 0.149 29.853 29.700 0.006 0.000 0.772 73 E HN 0.297 nan 8.360 nan 0.000 0.491 74 A N 0.136 122.899 122.820 -0.094 0.000 2.014 74 A HA 0.102 4.423 4.320 0.000 0.000 0.210 74 A C 0.141 177.323 177.584 -0.670 0.000 1.188 74 A CA 0.443 52.274 52.037 -0.344 0.000 0.731 74 A CB 0.281 19.105 19.000 -0.295 0.000 0.858 74 A HN 0.115 nan 8.150 nan 0.000 0.464 75 Y N -1.147 119.160 120.300 0.012 0.000 2.457 75 Y HA 0.335 4.886 4.550 0.000 0.000 0.343 75 Y C 1.380 177.290 175.900 0.017 0.000 0.994 75 Y CA -0.453 57.655 58.100 0.013 0.000 1.031 75 Y CB 1.893 40.360 38.460 0.011 0.000 1.246 75 Y HN 0.129 nan 8.280 nan 0.000 0.449 76 S N 1.367 117.159 115.700 0.154 0.000 2.428 76 S HA 0.024 4.494 4.470 0.000 0.000 0.230 76 S C 0.604 175.262 174.600 0.098 0.000 1.014 76 S CA 0.634 58.892 58.200 0.097 0.000 0.957 76 S CB -0.089 63.152 63.200 0.067 0.000 0.784 76 S HN 0.694 nan 8.310 nan 0.000 0.499 77 R N 2.164 122.733 120.500 0.114 0.000 2.748 77 R HA 0.397 4.737 4.340 0.000 0.000 0.283 77 R C -2.958 173.372 176.300 0.051 0.000 1.507 77 R CA -1.685 54.457 56.100 0.070 0.000 1.666 77 R CB 1.277 31.605 30.300 0.047 0.000 1.237 77 R HN 0.416 nan 8.270 nan 0.000 0.633 78 P HA 0.299 nan 4.420 nan 0.000 0.276 78 P C -0.373 176.918 177.300 -0.015 0.000 1.244 78 P CA -0.181 62.930 63.100 0.019 0.000 0.801 78 P CB 1.581 33.323 31.700 0.070 0.000 1.006 79 I N 1.330 121.868 120.570 -0.053 0.000 2.686 79 I HA 0.436 4.606 4.170 0.000 0.000 0.295 79 I C -0.017 176.039 176.117 -0.100 0.000 1.114 79 I CA -0.881 60.373 61.300 -0.077 0.000 1.038 79 I CB 2.528 40.475 38.000 -0.088 0.000 1.238 79 I HN 0.242 nan 8.210 nan 0.000 0.420 80 M N 6.655 126.173 119.600 -0.137 0.000 2.227 80 M HA 0.584 5.064 4.480 0.000 0.000 0.335 80 M C -1.633 174.520 176.300 -0.244 0.000 1.053 80 M CA -0.444 54.758 55.300 -0.162 0.000 0.973 80 M CB 1.436 33.938 32.600 -0.164 0.000 1.623 80 M HN 0.470 nan 8.290 nan 0.000 0.434 81 I N 5.592 126.033 120.570 -0.214 0.000 2.328 81 I HA 0.307 4.477 4.170 0.000 0.000 0.287 81 I C -0.795 175.185 176.117 -0.228 0.000 1.012 81 I CA -0.868 60.270 61.300 -0.269 0.000 1.195 81 I CB 1.618 39.495 38.000 -0.206 0.000 1.350 81 I HN 0.380 nan 8.210 nan 0.000 0.464 82 V N 6.552 126.272 119.914 -0.323 0.000 2.385 82 V HA 0.193 4.313 4.120 0.000 0.000 0.269 82 V C 0.261 176.314 176.094 -0.068 0.000 1.043 82 V CA -0.436 61.744 62.300 -0.200 0.000 0.906 82 V CB 1.264 32.931 31.823 -0.259 0.000 0.995 82 V HN 0.691 nan 8.190 nan 0.000 0.467 83 E N 3.864 124.052 120.200 -0.020 0.000 2.134 83 E HA 0.602 4.952 4.350 0.000 0.000 0.278 83 E C 0.152 176.779 176.600 0.045 0.000 0.959 83 E CA 0.271 56.686 56.400 0.024 0.000 0.783 83 E CB 1.336 31.045 29.700 0.014 0.000 1.095 83 E HN 1.012 nan 8.360 nan 0.000 0.399 84 G N 2.298 111.141 108.800 0.072 0.000 2.570 84 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 84 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 84 G C -0.616 174.337 174.900 0.089 0.000 1.257 84 G CA -0.389 44.751 45.100 0.068 0.000 0.846 84 G HN 0.495 nan 8.290 nan 0.000 0.627 85 S N -1.056 114.694 115.700 0.083 0.000 2.565 85 S HA 0.503 4.973 4.470 0.000 0.000 0.276 85 S C 1.569 176.196 174.600 0.044 0.000 1.326 85 S CA -0.217 58.044 58.200 0.102 0.000 1.045 85 S CB 0.649 63.929 63.200 0.133 0.000 0.918 85 S HN 0.780 nan 8.310 nan 0.000 0.505 86 L N 3.683 124.878 121.223 -0.046 0.000 2.585 86 L HA 0.265 4.605 4.340 0.000 0.000 0.226 86 L C -0.428 176.281 176.870 -0.268 0.000 1.113 86 L CA -0.065 54.668 54.840 -0.178 0.000 0.876 86 L CB -0.057 41.840 42.059 -0.269 0.000 1.072 86 L HN 0.633 nan 8.230 nan 0.000 0.468 87 Y N -0.349 119.943 120.300 -0.013 0.000 2.354 87 Y HA 0.492 5.042 4.550 0.000 0.000 0.322 87 Y C 1.510 177.400 175.900 -0.017 0.000 1.253 87 Y CA 0.133 58.219 58.100 -0.023 0.000 1.272 87 Y CB 1.036 39.478 38.460 -0.031 0.000 1.255 87 Y HN 0.069 nan 8.280 nan 0.000 0.500 88 G N 1.188 110.073 108.800 0.142 0.000 2.184 88 G HA2 -0.256 3.705 3.960 0.000 0.000 0.264 88 G HA3 -0.256 3.705 3.960 0.000 0.000 0.264 88 G C -0.161 174.760 174.900 0.035 0.000 0.975 88 G CA -0.048 45.095 45.100 0.072 0.000 0.642 88 G HN 0.399 nan 8.290 nan 0.000 0.536 89 I N 2.115 122.696 120.570 0.018 0.000 2.268 89 I HA 0.387 4.557 4.170 0.000 0.000 0.290 89 I C 1.347 177.460 176.117 -0.008 0.000 1.125 89 I CA -0.781 60.520 61.300 0.000 0.000 1.236 89 I CB 0.151 38.143 38.000 -0.013 0.000 1.469 89 I HN 0.050 nan 8.210 nan 0.000 0.512 90 R N 4.322 124.821 120.500 -0.002 0.000 3.313 90 R HA -0.056 4.284 4.340 0.000 0.000 0.183 90 R C 1.228 177.528 176.300 0.000 0.000 0.873 90 R CA 0.908 57.005 56.100 -0.004 0.000 1.253 90 R CB -0.307 29.994 30.300 0.001 0.000 0.675 90 R HN 0.799 nan 8.270 nan 0.000 0.479 91 N N -3.834 114.870 118.700 0.007 0.000 2.717 91 N HA -0.195 4.546 4.740 0.000 0.000 0.248 91 N C -1.285 174.237 175.510 0.020 0.000 1.099 91 N CA 1.312 54.371 53.050 0.013 0.000 0.843 91 N CB -1.263 37.229 38.487 0.008 0.000 1.155 91 N HN 0.093 nan 8.380 nan 0.000 0.580 92 V N -0.523 119.404 119.914 0.021 0.000 2.752 92 V HA 0.237 4.357 4.120 0.000 0.000 0.302 92 V C -0.436 175.686 176.094 0.047 0.000 1.133 92 V CA -0.992 61.330 62.300 0.037 0.000 0.919 92 V CB 1.523 33.354 31.823 0.014 0.000 1.026 92 V HN 0.422 nan 8.190 nan 0.000 0.429 93 H N 6.821 125.893 119.070 0.004 0.000 2.848 93 H HA 0.205 4.761 4.556 0.000 0.000 0.341 93 H C -1.736 173.594 175.328 0.003 0.000 1.060 93 H CA -0.572 55.480 56.048 0.008 0.000 1.444 93 H CB 1.714 31.483 29.762 0.013 0.000 1.446 93 H HN 0.365 nan 8.280 nan 0.000 0.583 94 P HA -0.210 nan 4.420 nan 0.000 0.216 94 P C 0.941 178.302 177.300 0.102 0.000 1.150 94 P CA 1.308 64.363 63.100 -0.074 0.000 0.843 94 P CB 0.271 31.885 31.700 -0.144 0.000 0.787 95 N N -0.895 118.025 118.700 0.366 0.000 2.364 95 N HA -0.102 4.638 4.740 0.000 0.000 0.183 95 N C 1.587 177.185 175.510 0.147 0.000 1.022 95 N CA 1.324 54.520 53.050 0.243 0.000 0.883 95 N CB -0.633 37.984 38.487 0.216 0.000 0.965 95 N HN 0.095 nan 8.380 nan 0.000 0.438 96 A N 0.744 123.655 122.820 0.152 0.000 1.929 96 A HA 0.005 4.325 4.320 0.000 0.000 0.216 96 A C 2.270 179.897 177.584 0.071 0.000 1.176 96 A CA 0.653 52.749 52.037 0.097 0.000 0.628 96 A CB -0.353 18.699 19.000 0.087 0.000 0.816 96 A HN 0.183 nan 8.150 nan 0.000 0.444 97 I N -0.981 119.617 120.570 0.046 0.000 2.233 97 I HA -0.216 3.954 4.170 0.000 0.000 0.243 97 I C 2.742 178.880 176.117 0.035 0.000 1.093 97 I CA 1.154 62.461 61.300 0.013 0.000 1.380 97 I CB -0.401 37.571 38.000 -0.045 0.000 1.067 97 I HN 0.259 nan 8.210 nan 0.000 0.413 98 R N 0.896 121.418 120.500 0.038 0.000 2.091 98 R HA -0.123 4.217 4.340 0.000 0.000 0.238 98 R C 2.445 178.796 176.300 0.084 0.000 1.136 98 R CA 1.578 57.709 56.100 0.052 0.000 0.959 98 R CB -0.841 29.490 30.300 0.052 0.000 0.856 98 R HN 0.451 nan 8.270 nan 0.000 0.437 99 G N 0.734 109.591 108.800 0.095 0.000 2.418 99 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 99 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 99 G C 1.555 176.557 174.900 0.170 0.000 1.158 99 G CA 0.832 46.002 45.100 0.117 0.000 0.771 99 G HN 0.424 nan 8.290 nan 0.000 0.545 100 A N 0.741 123.664 122.820 0.172 0.000 1.873 100 A HA 0.075 4.396 4.320 0.000 0.000 0.215 100 A C 2.407 180.103 177.584 0.187 0.000 1.186 100 A CA 1.251 53.417 52.037 0.214 0.000 0.616 100 A CB -0.355 18.682 19.000 0.061 0.000 0.823 100 A HN 0.367 nan 8.150 nan 0.000 0.442 101 I N -0.190 120.462 120.570 0.137 0.000 2.163 101 I HA -0.303 3.867 4.170 0.000 0.000 0.243 101 I C 2.977 179.188 176.117 0.158 0.000 1.085 101 I CA 1.136 62.526 61.300 0.150 0.000 1.347 101 I CB -0.349 37.758 38.000 0.179 0.000 1.044 101 I HN 0.368 nan 8.210 nan 0.000 0.408 102 A N 0.685 123.591 122.820 0.144 0.000 1.902 102 A HA -0.153 4.167 4.320 0.000 0.000 0.217 102 A C 2.547 180.223 177.584 0.153 0.000 1.181 102 A CA 1.826 53.940 52.037 0.128 0.000 0.623 102 A CB -0.816 18.243 19.000 0.098 0.000 0.818 102 A HN 0.436 nan 8.150 nan 0.000 0.443 103 A N -0.518 122.424 122.820 0.202 0.000 1.877 103 A HA -0.017 4.303 4.320 0.000 0.000 0.216 103 A C 2.247 180.078 177.584 0.412 0.000 1.186 103 A CA 1.890 54.087 52.037 0.266 0.000 0.620 103 A CB -0.989 18.198 19.000 0.311 0.000 0.822 103 A HN 0.401 nan 8.150 nan 0.000 0.443 104 V N 0.530 120.658 119.914 0.356 0.000 2.295 104 V HA -0.235 3.885 4.120 0.000 0.000 0.246 104 V C 3.025 179.257 176.094 0.230 0.000 1.049 104 V CA 2.522 64.988 62.300 0.276 0.000 1.024 104 V CB -1.437 30.438 31.823 0.086 0.000 0.648 104 V HN 0.850 nan 8.190 nan 0.000 0.447 105 T N -2.190 112.461 114.554 0.161 0.000 2.851 105 T HA -0.069 4.281 4.350 0.000 0.000 0.262 105 T C 1.729 176.496 174.700 0.112 0.000 1.043 105 T CA 1.612 63.783 62.100 0.119 0.000 1.140 105 T CB -0.198 68.732 68.868 0.104 0.000 0.872 105 T HN 0.236 nan 8.240 nan 0.000 0.446 106 V N 1.782 121.763 119.914 0.113 0.000 2.575 106 V HA 0.020 4.141 4.120 0.000 0.000 0.242 106 V C 2.436 178.560 176.094 0.049 0.000 1.045 106 V CA 1.379 63.723 62.300 0.073 0.000 1.065 106 V CB -0.270 31.588 31.823 0.059 0.000 0.717 106 V HN 0.443 nan 8.190 nan 0.000 0.467 107 D N -0.075 120.360 120.400 0.059 0.000 2.144 107 D HA -0.026 4.614 4.640 0.000 0.000 0.207 107 D C 1.982 178.213 176.300 -0.116 0.000 0.970 107 D CA 1.176 55.138 54.000 -0.063 0.000 0.853 107 D CB -0.120 40.598 40.800 -0.137 0.000 1.007 107 D HN 0.420 nan 8.370 nan 0.000 0.469 108 F N 0.767 120.728 119.950 0.018 0.000 2.558 108 F HA 0.144 4.671 4.527 0.000 0.000 0.298 108 F C 1.803 177.619 175.800 0.027 0.000 1.119 108 F CA 0.725 58.742 58.000 0.028 0.000 1.451 108 F CB -0.077 38.959 39.000 0.060 0.000 1.091 108 F HN 0.045 nan 8.300 nan 0.000 0.563 109 G N 0.910 109.816 108.800 0.177 0.000 2.221 109 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 109 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 109 G C -0.225 174.739 174.900 0.106 0.000 1.041 109 G CA 0.182 45.348 45.100 0.109 0.000 0.807 109 G HN 0.178 nan 8.290 nan 0.000 0.502 110 V N 1.277 121.265 119.914 0.125 0.000 2.347 110 V HA 0.396 4.516 4.120 0.000 0.000 0.280 110 V C -1.595 174.515 176.094 0.027 0.000 1.021 110 V CA -1.752 60.590 62.300 0.069 0.000 0.847 110 V CB 1.759 33.617 31.823 0.060 0.000 0.990 110 V HN 0.121 nan 8.190 nan 0.000 0.444 111 P HA 0.203 nan 4.420 nan 0.000 0.266 111 P C -0.476 176.763 177.300 -0.101 0.000 1.195 111 P CA 0.258 63.339 63.100 -0.031 0.000 0.768 111 P CB 0.481 32.160 31.700 -0.036 0.000 0.838 112 I N 4.321 124.806 120.570 -0.141 0.000 2.464 112 I HA 0.291 4.462 4.170 0.000 0.000 0.277 112 I C 0.056 175.849 176.117 -0.540 0.000 1.040 112 I CA -0.477 60.620 61.300 -0.339 0.000 1.153 112 I CB 0.539 38.338 38.000 -0.335 0.000 1.274 112 I HN 0.164 nan 8.210 nan 0.000 0.469 113 I N 5.388 125.646 120.570 -0.520 0.000 2.428 113 I HA 0.245 4.415 4.170 0.000 0.000 0.289 113 I C -0.532 175.194 176.117 -0.653 0.000 1.019 113 I CA -0.285 60.707 61.300 -0.513 0.000 1.351 113 I CB 0.784 38.397 38.000 -0.645 0.000 1.412 113 I HN 0.270 nan 8.210 nan 0.000 0.513 114 F N 4.347 124.201 119.950 -0.160 0.000 2.415 114 F HA 0.387 4.914 4.527 0.000 0.000 0.348 114 F C 0.593 176.386 175.800 -0.011 0.000 1.119 114 F CA -0.364 57.594 58.000 -0.069 0.000 1.069 114 F CB 1.523 40.517 39.000 -0.009 0.000 1.124 114 F HN 0.299 nan 8.300 nan 0.000 0.472 115 S N 0.754 116.533 115.700 0.131 0.000 2.513 115 S HA 0.400 4.870 4.470 0.000 0.000 0.299 115 S C 0.685 175.370 174.600 0.142 0.000 1.087 115 S CA -0.216 58.083 58.200 0.165 0.000 1.012 115 S CB 1.323 64.593 63.200 0.117 0.000 1.044 115 S HN 0.691 nan 8.310 nan 0.000 0.485 116 S N 2.429 118.210 115.700 0.134 0.000 2.478 116 S HA 0.199 4.669 4.470 0.000 0.000 0.222 116 S C 0.752 175.394 174.600 0.070 0.000 1.008 116 S CA 0.656 58.915 58.200 0.099 0.000 0.928 116 S CB -0.518 62.734 63.200 0.086 0.000 0.781 116 S HN 1.087 nan 8.310 nan 0.000 0.518 117 T N -2.990 111.602 114.554 0.065 0.000 2.792 117 T HA 0.508 4.858 4.350 0.000 0.000 0.303 117 T C -2.845 171.877 174.700 0.037 0.000 1.310 117 T CA -1.388 60.737 62.100 0.043 0.000 1.007 117 T CB 1.485 70.372 68.868 0.031 0.000 1.335 117 T HN -0.188 nan 8.240 nan 0.000 0.504 118 P HA -0.025 nan 4.420 nan 0.000 0.218 118 P C 0.926 178.229 177.300 0.006 0.000 1.149 118 P CA 1.170 64.280 63.100 0.017 0.000 0.817 118 P CB 0.180 31.891 31.700 0.020 0.000 0.785 119 E N 0.393 120.596 120.200 0.005 0.000 2.077 119 E HA -0.185 4.165 4.350 0.000 0.000 0.193 119 E C 2.148 178.746 176.600 -0.004 0.000 0.989 119 E CA 1.151 57.545 56.400 -0.010 0.000 0.800 119 E CB -0.759 28.933 29.700 -0.014 0.000 0.746 119 E HN 0.429 nan 8.360 nan 0.000 0.452 120 E N -0.229 119.986 120.200 0.024 0.000 2.106 120 E HA -0.144 4.207 4.350 0.000 0.000 0.192 120 E C 1.572 178.246 176.600 0.122 0.000 0.984 120 E CA 1.470 57.902 56.400 0.054 0.000 0.806 120 E CB 0.051 29.809 29.700 0.097 0.000 0.750 120 E HN 0.152 nan 8.360 nan 0.000 0.458 121 T N 0.403 115.013 114.554 0.092 0.000 2.746 121 T HA -0.149 4.201 4.350 0.000 0.000 0.267 121 T C 1.827 176.530 174.700 0.005 0.000 1.039 121 T CA 1.295 63.435 62.100 0.067 0.000 1.142 121 T CB -0.310 68.551 68.868 -0.012 0.000 0.866 121 T HN 0.349 nan 8.240 nan 0.000 0.444 122 A N 1.451 124.246 122.820 -0.042 0.000 1.902 122 A HA -0.139 4.182 4.320 0.000 0.000 0.217 122 A C 2.376 179.965 177.584 0.009 0.000 1.181 122 A CA 1.157 53.151 52.037 -0.072 0.000 0.623 122 A CB -0.493 18.466 19.000 -0.069 0.000 0.818 122 A HN 0.357 nan 8.150 nan 0.000 0.443 123 Q N -1.391 118.415 119.800 0.010 0.000 2.124 123 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 123 Q C 1.890 177.921 176.000 0.051 0.000 0.977 123 Q CA 1.575 57.389 55.803 0.018 0.000 0.850 123 Q CB -0.493 28.199 28.738 -0.077 0.000 0.901 123 Q HN 0.820 nan 8.270 nan 0.000 0.429 124 Y N 0.714 121.027 120.300 0.021 0.000 2.163 124 Y HA -0.140 4.411 4.550 0.001 0.000 0.288 124 Y C 2.306 178.196 175.900 -0.018 0.000 1.136 124 Y CA 0.862 58.963 58.100 0.000 0.000 1.147 124 Y CB -0.358 38.085 38.460 -0.029 0.000 0.987 124 Y HN 0.025 nan 8.280 nan 0.000 0.509 125 I N -1.241 119.398 120.570 0.115 0.000 2.208 125 I HA -0.356 3.814 4.170 0.000 0.000 0.245 125 I C 2.282 178.433 176.117 0.057 0.000 1.097 125 I CA 1.628 62.935 61.300 0.012 0.000 1.363 125 I CB -0.511 37.396 38.000 -0.155 0.000 1.051 125 I HN 0.171 nan 8.210 nan 0.000 0.413 126 F N 2.263 122.186 119.950 -0.044 0.000 2.075 126 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 126 F C 2.272 178.059 175.800 -0.022 0.000 1.113 126 F CA 1.990 59.969 58.000 -0.035 0.000 1.218 126 F CB -0.227 38.746 39.000 -0.045 0.000 0.984 126 F HN 0.005 nan 8.300 nan 0.000 0.472 127 L N -0.017 121.116 121.223 -0.151 0.000 2.141 127 L HA -0.062 4.278 4.340 0.000 0.000 0.209 127 L C 1.989 178.744 176.870 -0.191 0.000 1.094 127 L CA 1.697 56.381 54.840 -0.261 0.000 0.763 127 L CB -1.282 40.735 42.059 -0.071 0.000 0.908 127 L HN 0.250 nan 8.230 nan 0.000 0.437 128 I N 0.641 121.161 120.570 -0.084 0.000 2.286 128 I HA -0.171 3.999 4.170 0.000 0.000 0.245 128 I C 2.845 178.905 176.117 -0.095 0.000 1.104 128 I CA 1.047 62.315 61.300 -0.053 0.000 1.397 128 I CB -0.610 37.390 38.000 0.000 0.000 1.072 128 I HN 0.399 nan 8.210 nan 0.000 0.417 129 A N 0.838 123.586 122.820 -0.120 0.000 1.902 129 A HA -0.266 4.054 4.320 0.000 0.000 0.217 129 A C 2.359 179.843 177.584 -0.167 0.000 1.181 129 A CA 1.947 53.916 52.037 -0.112 0.000 0.623 129 A CB -0.511 18.443 19.000 -0.077 0.000 0.818 129 A HN 0.338 nan 8.150 nan 0.000 0.443 130 K N -0.418 119.795 120.400 -0.311 0.000 2.057 130 K HA -0.142 4.179 4.320 0.000 0.000 0.207 130 K C 2.263 178.758 176.600 -0.175 0.000 1.049 130 K CA 1.468 57.569 56.287 -0.309 0.000 0.931 130 K CB -0.167 32.016 32.500 -0.530 0.000 0.714 130 K HN 0.438 nan 8.250 nan 0.000 0.440 131 R N 0.202 120.612 120.500 -0.150 0.000 2.096 131 R HA -0.151 4.189 4.340 0.000 0.000 0.235 131 R C 2.272 178.535 176.300 -0.062 0.000 1.127 131 R CA 1.532 57.579 56.100 -0.087 0.000 0.968 131 R CB -0.207 30.053 30.300 -0.066 0.000 0.861 131 R HN 0.242 nan 8.270 nan 0.000 0.440 132 E N 1.329 121.492 120.200 -0.062 0.000 2.038 132 E HA -0.269 4.081 4.350 0.000 0.000 0.195 132 E C 1.936 178.516 176.600 -0.034 0.000 1.000 132 E CA 1.796 58.173 56.400 -0.039 0.000 0.803 132 E CB -0.140 29.539 29.700 -0.035 0.000 0.750 132 E HN 0.329 nan 8.360 nan 0.000 0.448 133 Q N 0.057 119.829 119.800 -0.047 0.000 2.084 133 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 133 Q C 1.964 177.946 176.000 -0.030 0.000 0.978 133 Q CA 1.914 57.696 55.803 -0.035 0.000 0.844 133 Q CB -0.128 28.585 28.738 -0.043 0.000 0.898 133 Q HN 0.441 nan 8.270 nan 0.000 0.426 134 E N 0.706 120.882 120.200 -0.040 0.000 2.150 134 E HA -0.134 4.216 4.350 0.000 0.000 0.193 134 E C 0.459 177.046 176.600 -0.020 0.000 0.985 134 E CA 1.045 57.426 56.400 -0.030 0.000 0.814 134 E CB 0.079 29.756 29.700 -0.038 0.000 0.752 134 E HN 0.572 nan 8.360 nan 0.000 0.466 135 E N 0.000 120.188 120.200 -0.020 0.000 2.725 135 E HA 0.000 4.350 4.350 0.000 0.000 0.291 135 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 135 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440