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 1g5c_1_F DATA FIRST_RESID 2 DATA SEQUENCE IIKDILRENX XXXXXXXXXX XXXPKLCIIT CMDSRLIDLL ERALGIGRGD DATA SEQUENCE AKVIKNAGNI VDDGVIRSAA VAIYALGDNE IIIVGHTDCG MARLDEDLIV DATA SEQUENCE SRMRELGVEE EVIENFSIDV LNPVGDEEEN VIEGVKRLKS SPLIPESIGV DATA SEQUENCE HGLIIDINTG RLKPLYLDE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.085 176.117 -0.053 0.000 1.063 2 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 I N 2.859 123.368 120.570 -0.102 0.000 2.181 3 I HA -0.327 3.843 4.170 0.000 0.000 0.247 3 I C 2.274 178.296 176.117 -0.157 0.000 1.081 3 I CA 2.255 63.442 61.300 -0.187 0.000 1.340 3 I CB -0.245 37.438 38.000 -0.529 0.000 1.036 3 I HN 0.149 nan 8.210 nan 0.000 0.417 4 K N 0.137 120.450 120.400 -0.145 0.000 2.026 4 K HA -0.195 4.125 4.320 0.000 0.000 0.208 4 K C 1.796 178.356 176.600 -0.067 0.000 1.048 4 K CA 2.057 58.282 56.287 -0.103 0.000 0.929 4 K CB -0.495 31.955 32.500 -0.082 0.000 0.713 4 K HN 0.383 nan 8.250 nan 0.000 0.439 5 D N 1.041 121.409 120.400 -0.052 0.000 2.087 5 D HA -0.162 4.478 4.640 0.000 0.000 0.192 5 D C 1.859 178.139 176.300 -0.034 0.000 0.993 5 D CA 1.281 55.260 54.000 -0.035 0.000 0.828 5 D CB -0.245 40.540 40.800 -0.025 0.000 0.968 5 D HN 0.098 nan 8.370 nan 0.000 0.448 6 I N 0.192 120.740 120.570 -0.036 0.000 2.145 6 I HA -0.263 3.907 4.170 0.000 0.000 0.244 6 I C 1.936 178.034 176.117 -0.030 0.000 1.075 6 I CA 0.658 61.941 61.300 -0.029 0.000 1.332 6 I CB -0.223 37.761 38.000 -0.027 0.000 1.033 6 I HN 0.085 nan 8.210 nan 0.000 0.410 7 L N 0.529 121.725 121.223 -0.044 0.000 2.261 7 L HA -0.181 4.159 4.340 0.000 0.000 0.216 7 L C 2.462 179.314 176.870 -0.030 0.000 1.114 7 L CA 1.488 56.305 54.840 -0.039 0.000 0.777 7 L CB -1.358 40.668 42.059 -0.054 0.000 0.910 7 L HN 0.224 nan 8.230 nan 0.000 0.440 8 R N 0.436 120.918 120.500 -0.030 0.000 2.075 8 R HA -0.174 4.166 4.340 0.000 0.000 0.230 8 R C 1.568 177.858 176.300 -0.017 0.000 1.140 8 R CA 1.956 58.042 56.100 -0.023 0.000 0.928 8 R CB 0.002 30.289 30.300 -0.023 0.000 0.834 8 R HN 0.430 nan 8.270 nan 0.000 0.429 9 E N 0.226 120.417 120.200 -0.015 0.000 2.474 9 E HA 0.036 4.386 4.350 0.000 0.000 0.195 9 E C 0.119 176.714 176.600 -0.009 0.000 1.039 9 E CA -0.369 56.024 56.400 -0.011 0.000 0.881 9 E CB 0.046 29.740 29.700 -0.010 0.000 0.970 9 E HN 0.305 nan 8.360 nan 0.000 0.486 26 K N 0.740 121.143 120.400 0.005 0.000 2.458 26 K HA 0.277 4.597 4.320 0.000 0.000 0.194 26 K C 0.228 176.831 176.600 0.005 0.000 1.024 26 K CA 0.060 56.349 56.287 0.004 0.000 1.108 26 K CB 0.475 32.980 32.500 0.008 0.000 0.846 26 K HN 0.359 nan 8.250 nan 0.000 0.518 27 L N 0.500 121.727 121.223 0.007 0.000 2.325 27 L HA 0.323 4.663 4.340 0.000 0.000 0.278 27 L C -1.029 175.843 176.870 0.004 0.000 1.023 27 L CA -0.709 54.139 54.840 0.013 0.000 0.811 27 L CB 1.824 43.895 42.059 0.020 0.000 1.249 27 L HN 0.057 nan 8.230 nan 0.000 0.431 28 C N 6.011 125.314 119.300 0.004 0.000 2.396 28 C HA 0.600 5.060 4.460 0.000 0.000 0.321 28 C C -0.544 174.451 174.990 0.009 0.000 1.233 28 C CA -0.700 58.316 59.018 -0.003 0.000 1.440 28 C CB 0.664 28.391 27.740 -0.022 0.000 2.110 28 C HN 0.591 nan 8.230 nan 0.000 0.473 29 I N 6.744 127.321 120.570 0.011 0.000 2.404 29 I HA 0.473 4.643 4.170 0.000 0.000 0.293 29 I C -0.105 176.022 176.117 0.016 0.000 0.992 29 I CA -0.601 60.711 61.300 0.019 0.000 1.149 29 I CB 1.566 39.578 38.000 0.020 0.000 1.315 29 I HN 0.602 nan 8.210 nan 0.000 0.446 30 I N 5.051 125.633 120.570 0.021 0.000 2.389 30 I HA 0.423 4.593 4.170 0.000 0.000 0.288 30 I C 0.276 176.412 176.117 0.032 0.000 0.999 30 I CA 0.012 61.324 61.300 0.020 0.000 1.129 30 I CB 2.047 40.055 38.000 0.014 0.000 1.288 30 I HN 0.596 nan 8.210 nan 0.000 0.444 31 T N 4.371 118.946 114.554 0.034 0.000 2.647 31 T HA 0.352 4.702 4.350 0.000 0.000 0.295 31 T C -1.126 173.609 174.700 0.059 0.000 1.126 31 T CA -0.300 61.832 62.100 0.053 0.000 1.040 31 T CB 1.481 70.376 68.868 0.046 0.000 1.472 31 T HN 0.616 nan 8.240 nan 0.000 0.500 32 C N 2.104 121.458 119.300 0.090 0.000 2.362 32 C HA 0.621 5.081 4.460 0.000 0.000 0.363 32 C C 2.307 177.319 174.990 0.036 0.000 1.220 32 C CA -0.456 58.618 59.018 0.095 0.000 2.379 32 C CB -0.206 27.671 27.740 0.227 0.000 2.351 32 C HN 0.939 nan 8.230 nan 0.000 0.582 33 M N 1.462 121.085 119.600 0.038 0.000 2.618 33 M HA 0.160 4.640 4.480 0.000 0.000 0.240 33 M C 0.500 176.796 176.300 -0.006 0.000 1.123 33 M CA 0.517 55.826 55.300 0.015 0.000 1.060 33 M CB -0.563 32.052 32.600 0.026 0.000 1.535 33 M HN 0.613 nan 8.290 nan 0.000 0.507 34 D N 2.765 123.150 120.400 -0.024 0.000 2.533 34 D HA -0.069 4.571 4.640 0.000 0.000 0.236 34 D C 0.999 177.245 176.300 -0.090 0.000 1.137 34 D CA 0.738 54.695 54.000 -0.073 0.000 0.867 34 D CB 1.161 41.828 40.800 -0.221 0.000 1.170 34 D HN 0.500 nan 8.370 nan 0.000 0.474 35 S N 4.015 119.682 115.700 -0.056 0.000 2.469 35 S HA -0.164 4.306 4.470 0.000 0.000 0.238 35 S C 1.545 176.109 174.600 -0.060 0.000 0.998 35 S CA 0.591 58.763 58.200 -0.046 0.000 0.957 35 S CB 0.037 63.222 63.200 -0.025 0.000 0.764 35 S HN 0.511 nan 8.310 nan 0.000 0.514 36 R N 0.631 121.078 120.500 -0.089 0.000 2.276 36 R HA 0.351 4.691 4.340 0.000 0.000 0.203 36 R C 1.684 177.924 176.300 -0.099 0.000 1.017 36 R CA 0.513 56.562 56.100 -0.085 0.000 1.010 36 R CB -0.438 29.811 30.300 -0.085 0.000 0.900 36 R HN 0.412 nan 8.270 nan 0.000 0.469 37 L N 0.383 121.529 121.223 -0.128 0.000 2.492 37 L HA 0.134 4.474 4.340 0.000 0.000 0.223 37 L C 0.519 177.354 176.870 -0.057 0.000 1.132 37 L CA 0.005 54.782 54.840 -0.104 0.000 0.850 37 L CB -0.017 41.966 42.059 -0.126 0.000 0.966 37 L HN 0.112 nan 8.230 nan 0.000 0.454 38 I N 1.283 121.824 120.570 -0.049 0.000 2.598 38 I HA -0.119 4.051 4.170 0.000 0.000 0.284 38 I C 0.721 176.823 176.117 -0.025 0.000 1.140 38 I CA 0.381 61.663 61.300 -0.030 0.000 1.420 38 I CB 0.414 38.399 38.000 -0.025 0.000 1.387 38 I HN 0.270 nan 8.210 nan 0.000 0.553 39 D N 2.293 122.682 120.400 -0.018 0.000 3.031 39 D HA -0.275 4.365 4.640 0.000 0.000 0.180 39 D C 1.376 177.668 176.300 -0.014 0.000 1.571 39 D CA 1.637 55.629 54.000 -0.014 0.000 2.057 39 D CB -0.681 40.111 40.800 -0.012 0.000 1.356 39 D HN 0.547 nan 8.370 nan 0.000 0.442 40 L N 0.351 121.563 121.223 -0.019 0.000 1.989 40 L HA -0.168 4.172 4.340 0.000 0.000 0.211 40 L C 2.617 179.479 176.870 -0.013 0.000 1.071 40 L CA 1.720 56.550 54.840 -0.017 0.000 0.749 40 L CB -0.258 41.786 42.059 -0.025 0.000 0.890 40 L HN 0.195 nan 8.230 nan 0.000 0.431 41 L N 0.208 121.420 121.223 -0.017 0.000 2.046 41 L HA -0.224 4.116 4.340 0.000 0.000 0.208 41 L C 2.313 179.180 176.870 -0.004 0.000 1.077 41 L CA 1.728 56.562 54.840 -0.009 0.000 0.747 41 L CB -0.531 41.521 42.059 -0.012 0.000 0.896 41 L HN 0.195 nan 8.230 nan 0.000 0.432 42 E N -0.685 119.511 120.200 -0.006 0.000 2.058 42 E HA -0.226 4.124 4.350 0.000 0.000 0.194 42 E C 2.353 178.952 176.600 -0.003 0.000 0.997 42 E CA 1.158 57.555 56.400 -0.004 0.000 0.801 42 E CB -0.228 29.469 29.700 -0.005 0.000 0.746 42 E HN 0.172 nan 8.360 nan 0.000 0.450 43 R N 0.183 120.680 120.500 -0.004 0.000 2.092 43 R HA 0.073 4.413 4.340 0.000 0.000 0.231 43 R C 2.002 178.301 176.300 -0.003 0.000 1.119 43 R CA 1.373 57.471 56.100 -0.004 0.000 0.970 43 R CB -0.830 29.468 30.300 -0.004 0.000 0.864 43 R HN 0.232 nan 8.270 nan 0.000 0.440 44 A N -0.225 122.594 122.820 -0.002 0.000 1.930 44 A HA -0.039 4.281 4.320 0.000 0.000 0.217 44 A C 1.906 179.490 177.584 -0.000 0.000 1.175 44 A CA 1.094 53.131 52.037 -0.000 0.000 0.627 44 A CB -0.304 18.697 19.000 0.002 0.000 0.815 44 A HN 0.281 nan 8.150 nan 0.000 0.443 45 L N -1.393 119.830 121.223 0.000 0.000 2.585 45 L HA 0.246 4.587 4.340 0.000 0.000 0.226 45 L C 1.433 178.302 176.870 -0.002 0.000 1.113 45 L CA 0.420 55.260 54.840 0.000 0.000 0.876 45 L CB -0.119 41.943 42.059 0.005 0.000 1.072 45 L HN 0.533 nan 8.230 nan 0.000 0.468 46 G N 1.704 110.503 108.800 -0.002 0.000 2.225 46 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 46 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 46 G C -0.113 174.786 174.900 -0.002 0.000 1.060 46 G CA -0.044 45.054 45.100 -0.003 0.000 0.833 46 G HN 0.306 nan 8.290 nan 0.000 0.498 47 I N 0.308 120.877 120.570 -0.001 0.000 2.436 47 I HA 0.661 4.832 4.170 0.000 0.000 0.289 47 I C 0.912 177.028 176.117 -0.000 0.000 1.010 47 I CA -0.356 60.945 61.300 0.000 0.000 1.098 47 I CB 1.892 39.894 38.000 0.002 0.000 1.266 47 I HN 0.214 nan 8.210 nan 0.000 0.434 48 G N 4.421 113.220 108.800 -0.000 0.000 3.175 48 G HA2 0.473 4.433 3.960 0.000 0.000 0.255 48 G HA3 0.473 4.433 3.960 0.000 0.000 0.255 48 G C -0.804 174.096 174.900 -0.000 0.000 1.352 48 G CA -0.921 44.178 45.100 -0.001 0.000 1.037 48 G HN 0.578 nan 8.290 nan 0.000 0.556 49 R N -0.496 120.003 120.500 -0.000 0.000 2.502 49 R HA 0.363 4.703 4.340 0.000 0.000 0.292 49 R C 1.290 177.591 176.300 0.001 0.000 0.998 49 R CA 1.623 57.723 56.100 0.000 0.000 1.056 49 R CB -0.181 30.119 30.300 0.000 0.000 0.939 49 R HN 1.508 nan 8.270 nan 0.000 0.411 50 G N 3.462 112.263 108.800 0.001 0.000 2.179 50 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 50 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 50 G C 0.268 175.170 174.900 0.002 0.000 0.977 50 G CA 0.350 45.452 45.100 0.002 0.000 0.641 50 G HN 0.740 nan 8.290 nan 0.000 0.533 51 D N 0.442 120.843 120.400 0.002 0.000 2.354 51 D HA 0.506 5.146 4.640 0.000 0.000 0.209 51 D C 1.220 177.523 176.300 0.004 0.000 1.015 51 D CA 1.454 55.456 54.000 0.003 0.000 0.867 51 D CB 0.547 41.348 40.800 0.003 0.000 0.933 51 D HN 1.236 nan 8.370 nan 0.000 0.520 52 A N -0.060 122.762 122.820 0.003 0.000 2.590 52 A HA 0.474 4.794 4.320 0.000 0.000 0.294 52 A C -1.335 176.250 177.584 0.002 0.000 1.046 52 A CA -0.853 51.186 52.037 0.004 0.000 0.684 52 A CB 1.113 20.117 19.000 0.007 0.000 1.279 52 A HN -0.175 nan 8.150 nan 0.000 0.415 53 K N 0.182 120.581 120.400 -0.001 0.000 2.218 53 K HA 0.596 4.916 4.320 0.000 0.000 0.276 53 K C -0.715 175.885 176.600 -0.000 0.000 1.022 53 K CA -0.031 56.255 56.287 -0.002 0.000 0.946 53 K CB 1.379 33.874 32.500 -0.008 0.000 1.000 53 K HN 0.477 nan 8.250 nan 0.000 0.468 54 V N 4.716 124.631 119.914 0.001 0.000 2.483 54 V HA 0.450 4.570 4.120 0.000 0.000 0.297 54 V C -0.362 175.734 176.094 0.003 0.000 1.027 54 V CA -0.788 61.514 62.300 0.003 0.000 0.855 54 V CB 1.264 33.089 31.823 0.004 0.000 0.995 54 V HN 0.598 nan 8.190 nan 0.000 0.424 55 I N 4.767 125.340 120.570 0.005 0.000 2.377 55 I HA 0.567 4.738 4.170 0.000 0.000 0.293 55 I C -0.165 175.959 176.117 0.012 0.000 0.987 55 I CA -0.523 60.781 61.300 0.006 0.000 1.185 55 I CB 1.669 39.670 38.000 0.003 0.000 1.341 55 I HN 0.501 nan 8.210 nan 0.000 0.455 56 K N 5.465 125.873 120.400 0.013 0.000 2.501 56 K HA 0.499 4.819 4.320 0.000 0.000 0.252 56 K C -1.288 175.325 176.600 0.022 0.000 0.934 56 K CA -0.924 55.374 56.287 0.018 0.000 0.797 56 K CB 2.381 34.889 32.500 0.014 0.000 1.270 56 K HN 0.720 nan 8.250 nan 0.000 0.431 57 N N -0.371 118.346 118.700 0.029 0.000 3.243 57 N HA 0.322 5.062 4.740 0.000 0.000 0.280 57 N C -1.512 174.022 175.510 0.040 0.000 1.545 57 N CA -0.924 52.145 53.050 0.031 0.000 0.854 57 N CB 0.621 39.124 38.487 0.027 0.000 1.612 57 N HN 0.424 nan 8.380 nan 0.000 0.577 58 A N -0.678 122.167 122.820 0.041 0.000 2.473 58 A HA 0.518 4.838 4.320 0.000 0.000 0.282 58 A C 1.421 179.028 177.584 0.038 0.000 1.163 58 A CA 0.560 52.624 52.037 0.046 0.000 0.827 58 A CB -1.806 17.221 19.000 0.045 0.000 1.098 58 A HN 1.882 nan 8.150 nan 0.000 0.515 59 G N 2.940 111.773 108.800 0.055 0.000 2.143 59 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 59 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 59 G C 0.307 175.223 174.900 0.028 0.000 0.991 59 G CA 0.573 45.694 45.100 0.035 0.000 0.689 59 G HN 2.275 nan 8.290 nan 0.000 0.522 60 N N -1.489 117.238 118.700 0.044 0.000 2.707 60 N HA -0.237 4.503 4.740 0.000 0.000 0.253 60 N C 0.144 175.662 175.510 0.013 0.000 0.998 60 N CA 1.396 54.466 53.050 0.034 0.000 0.751 60 N CB -1.733 36.783 38.487 0.049 0.000 0.920 60 N HN 0.689 nan 8.380 nan 0.000 0.539 61 I N 0.587 121.161 120.570 0.007 0.000 2.395 61 I HA 0.134 4.304 4.170 0.000 0.000 0.289 61 I C 0.765 176.879 176.117 -0.004 0.000 1.023 61 I CA -0.909 60.388 61.300 -0.004 0.000 1.350 61 I CB 1.576 39.570 38.000 -0.010 0.000 1.409 61 I HN -0.079 nan 8.210 nan 0.000 0.507 62 V N 6.638 126.547 119.914 -0.009 0.000 2.387 62 V HA 0.105 4.225 4.120 0.000 0.000 0.260 62 V C -0.037 176.051 176.094 -0.010 0.000 1.054 62 V CA -0.196 62.098 62.300 -0.010 0.000 0.967 62 V CB 0.161 31.975 31.823 -0.016 0.000 1.036 62 V HN 0.798 nan 8.190 nan 0.000 0.481 63 D N 2.411 122.808 120.400 -0.005 0.000 2.712 63 D HA 0.272 4.912 4.640 0.000 0.000 0.252 63 D C 0.553 176.853 176.300 0.001 0.000 1.123 63 D CA -0.754 53.244 54.000 -0.003 0.000 1.109 63 D CB 0.668 41.468 40.800 -0.000 0.000 1.313 63 D HN 0.125 nan 8.370 nan 0.000 0.629 64 D N -0.696 119.706 120.400 0.004 0.000 2.144 64 D HA 0.003 4.644 4.640 0.000 0.000 0.199 64 D C 2.078 178.384 176.300 0.009 0.000 0.984 64 D CA 1.924 55.929 54.000 0.007 0.000 0.834 64 D CB -0.653 40.153 40.800 0.010 0.000 0.955 64 D HN 0.609 nan 8.370 nan 0.000 0.465 65 G N 0.453 109.259 108.800 0.011 0.000 2.446 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 65 G C 1.831 176.736 174.900 0.008 0.000 1.168 65 G CA 0.957 46.064 45.100 0.012 0.000 0.771 65 G HN 0.252 nan 8.290 nan 0.000 0.551 66 V N 1.170 121.087 119.914 0.005 0.000 2.295 66 V HA -0.145 3.975 4.120 0.000 0.000 0.246 66 V C 2.795 178.886 176.094 -0.005 0.000 1.049 66 V CA 1.536 63.836 62.300 0.000 0.000 1.024 66 V CB -0.400 31.423 31.823 -0.001 0.000 0.648 66 V HN 0.394 nan 8.190 nan 0.000 0.447 67 I N -0.146 120.422 120.570 -0.003 0.000 2.226 67 I HA -0.272 3.898 4.170 0.000 0.000 0.245 67 I C 2.763 178.880 176.117 -0.001 0.000 1.100 67 I CA 1.889 63.186 61.300 -0.005 0.000 1.374 67 I CB -0.466 37.535 38.000 0.002 0.000 1.057 67 I HN 0.272 nan 8.210 nan 0.000 0.413 68 R N 0.875 121.380 120.500 0.009 0.000 2.073 68 R HA -0.162 4.178 4.340 0.000 0.000 0.234 68 R C 2.369 178.674 176.300 0.007 0.000 1.134 68 R CA 2.081 58.192 56.100 0.018 0.000 0.952 68 R CB -0.190 30.123 30.300 0.021 0.000 0.850 68 R HN 0.191 nan 8.270 nan 0.000 0.433 69 S N 0.501 116.201 115.700 -0.000 0.000 2.368 69 S HA -0.103 4.367 4.470 0.000 0.000 0.225 69 S C 1.980 176.563 174.600 -0.028 0.000 1.030 69 S CA 1.148 59.344 58.200 -0.007 0.000 0.999 69 S CB -0.178 63.020 63.200 -0.003 0.000 0.844 69 S HN 0.585 nan 8.310 nan 0.000 0.459 70 A N 1.432 124.229 122.820 -0.039 0.000 1.930 70 A HA 0.149 4.469 4.320 0.000 0.000 0.217 70 A C 2.319 179.823 177.584 -0.134 0.000 1.175 70 A CA 1.603 53.597 52.037 -0.071 0.000 0.627 70 A CB -0.940 18.023 19.000 -0.062 0.000 0.815 70 A HN 0.505 nan 8.150 nan 0.000 0.443 71 A N -0.503 122.246 122.820 -0.119 0.000 1.898 71 A HA 0.021 4.341 4.320 0.000 0.000 0.216 71 A C 2.215 179.686 177.584 -0.188 0.000 1.181 71 A CA 1.689 53.598 52.037 -0.212 0.000 0.620 71 A CB -0.930 18.082 19.000 0.019 0.000 0.819 71 A HN 0.365 nan 8.150 nan 0.000 0.442 72 V N 0.035 119.924 119.914 -0.041 0.000 2.287 72 V HA -0.288 3.832 4.120 0.000 0.000 0.248 72 V C 3.066 179.135 176.094 -0.041 0.000 1.053 72 V CA 2.022 64.324 62.300 0.004 0.000 1.027 72 V CB -1.287 30.544 31.823 0.015 0.000 0.646 72 V HN 0.616 nan 8.190 nan 0.000 0.447 73 A N -0.432 122.346 122.820 -0.071 0.000 1.978 73 A HA -0.184 4.136 4.320 0.000 0.000 0.220 73 A C 2.163 179.683 177.584 -0.107 0.000 1.170 73 A CA 2.019 54.015 52.037 -0.070 0.000 0.636 73 A CB -0.489 18.473 19.000 -0.063 0.000 0.810 73 A HN 0.551 nan 8.150 nan 0.000 0.448 74 I N -2.388 118.046 120.570 -0.227 0.000 2.206 74 I HA -0.193 3.977 4.170 0.000 0.000 0.239 74 I C 2.393 178.387 176.117 -0.204 0.000 1.078 74 I CA 1.291 62.403 61.300 -0.315 0.000 1.367 74 I CB -0.510 37.102 38.000 -0.646 0.000 1.078 74 I HN 0.425 nan 8.210 nan 0.000 0.413 75 Y N 0.483 120.785 120.300 0.003 0.000 2.263 75 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 75 Y C 2.540 178.442 175.900 0.003 0.000 1.130 75 Y CA 0.632 58.733 58.100 0.003 0.000 1.179 75 Y CB -0.215 38.247 38.460 0.002 0.000 0.998 75 Y HN 0.124 nan 8.280 nan 0.000 0.532 76 A N -1.045 121.858 122.820 0.139 0.000 2.115 76 A HA 0.103 4.423 4.320 0.000 0.000 0.211 76 A C 1.660 179.272 177.584 0.047 0.000 1.169 76 A CA 0.561 52.648 52.037 0.084 0.000 0.787 76 A CB -0.037 19.004 19.000 0.069 0.000 0.858 76 A HN 0.266 nan 8.150 nan 0.000 0.474 77 L N -1.661 119.579 121.223 0.028 0.000 2.470 77 L HA 0.305 4.645 4.340 0.000 0.000 0.219 77 L C 1.435 178.312 176.870 0.011 0.000 1.071 77 L CA 1.550 56.398 54.840 0.013 0.000 0.850 77 L CB -1.274 40.786 42.059 0.000 0.000 1.040 77 L HN 0.673 nan 8.230 nan 0.000 0.475 78 G N 1.007 109.812 108.800 0.008 0.000 2.392 78 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 78 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 78 G C -0.488 174.407 174.900 -0.008 0.000 1.097 78 G CA -0.333 44.773 45.100 0.009 0.000 0.840 78 G HN 0.229 nan 8.290 nan 0.000 0.492 79 D N 0.239 120.618 120.400 -0.034 0.000 2.225 79 D HA 0.462 5.102 4.640 0.000 0.000 0.248 79 D C 1.194 177.469 176.300 -0.043 0.000 1.096 79 D CA -0.326 53.651 54.000 -0.038 0.000 0.863 79 D CB 1.097 41.863 40.800 -0.056 0.000 1.156 79 D HN 0.405 nan 8.370 nan 0.000 0.450 80 N N 0.597 119.285 118.700 -0.020 0.000 2.197 80 N HA 0.046 4.786 4.740 0.000 0.000 0.228 80 N C -0.465 175.039 175.510 -0.010 0.000 1.212 80 N CA -0.352 52.689 53.050 -0.015 0.000 0.883 80 N CB 0.754 39.243 38.487 0.003 0.000 1.107 80 N HN 0.410 nan 8.380 nan 0.000 0.519 81 E N 0.454 120.649 120.200 -0.007 0.000 2.304 81 E HA 0.479 4.829 4.350 0.000 0.000 0.277 81 E C -1.604 174.998 176.600 0.003 0.000 0.898 81 E CA -0.606 55.801 56.400 0.011 0.000 0.764 81 E CB 1.615 31.361 29.700 0.077 0.000 1.216 81 E HN 0.141 nan 8.360 nan 0.000 0.419 82 I N 5.255 125.810 120.570 -0.027 0.000 2.509 82 I HA 0.467 4.637 4.170 0.000 0.000 0.293 82 I C -0.601 175.533 176.117 0.028 0.000 1.020 82 I CA -0.849 60.444 61.300 -0.012 0.000 1.088 82 I CB 1.802 39.776 38.000 -0.043 0.000 1.267 82 I HN 0.470 nan 8.210 nan 0.000 0.430 83 I N 6.591 127.199 120.570 0.064 0.000 2.447 83 I HA 0.433 4.603 4.170 0.000 0.000 0.287 83 I C -0.505 175.653 176.117 0.068 0.000 1.023 83 I CA -0.533 60.830 61.300 0.105 0.000 1.083 83 I CB 2.038 40.110 38.000 0.121 0.000 1.245 83 I HN 0.350 nan 8.210 nan 0.000 0.434 84 I N 6.599 127.212 120.570 0.071 0.000 2.342 84 I HA 0.282 4.452 4.170 0.000 0.000 0.291 84 I C -0.430 175.724 176.117 0.062 0.000 1.010 84 I CA -0.658 60.673 61.300 0.052 0.000 1.308 84 I CB 1.538 39.561 38.000 0.038 0.000 1.400 84 I HN 0.216 nan 8.210 nan 0.000 0.488 85 V N 6.400 126.348 119.914 0.058 0.000 2.304 85 V HA 0.433 4.553 4.120 0.000 0.000 0.278 85 V C 0.704 176.847 176.094 0.081 0.000 1.018 85 V CA -0.500 61.840 62.300 0.065 0.000 0.814 85 V CB 1.001 32.859 31.823 0.059 0.000 1.021 85 V HN 0.908 nan 8.190 nan 0.000 0.440 86 G N 3.108 111.950 108.800 0.069 0.000 2.557 86 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 86 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 86 G C -0.648 174.318 174.900 0.111 0.000 1.237 86 G CA -0.297 44.838 45.100 0.060 0.000 0.978 86 G HN 1.029 nan 8.290 nan 0.000 0.498 87 H N -3.181 115.895 119.070 0.010 0.000 3.016 87 H HA 0.640 5.196 4.556 0.000 0.000 0.362 87 H C -0.052 175.281 175.328 0.007 0.000 1.233 87 H CA -0.466 55.588 56.048 0.009 0.000 1.124 87 H CB 0.816 30.583 29.762 0.008 0.000 1.850 87 H HN 0.661 nan 8.280 nan 0.000 0.549 88 T N -0.849 113.731 114.554 0.043 0.000 2.898 88 T HA 0.218 4.568 4.350 0.000 0.000 0.301 88 T C 0.233 174.955 174.700 0.036 0.000 1.049 88 T CA 0.237 62.334 62.100 -0.006 0.000 1.095 88 T CB 0.485 69.375 68.868 0.036 0.000 0.976 88 T HN 1.007 nan 8.240 nan 0.000 0.539 89 D N -0.413 119.977 120.400 -0.018 0.000 2.746 89 D HA -0.192 4.448 4.640 0.000 0.000 0.236 89 D C -0.183 176.137 176.300 0.033 0.000 1.129 89 D CA 0.392 54.406 54.000 0.022 0.000 0.691 89 D CB -1.531 39.313 40.800 0.073 0.000 1.077 89 D HN 0.900 nan 8.370 nan 0.000 0.432 90 C N 0.114 119.316 119.300 -0.165 0.000 2.499 90 C HA 0.707 5.167 4.460 0.000 0.000 0.386 90 C C 2.370 177.342 174.990 -0.029 0.000 1.293 90 C CA 0.233 59.143 59.018 -0.179 0.000 1.884 90 C CB -0.126 27.323 27.740 -0.485 0.000 2.509 90 C HN 0.559 nan 8.230 nan 0.000 0.566 91 G N 5.311 114.140 108.800 0.049 0.000 2.462 91 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 91 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 91 G C 1.314 176.219 174.900 0.008 0.000 1.121 91 G CA 0.609 45.728 45.100 0.033 0.000 0.758 91 G HN 0.740 nan 8.290 nan 0.000 0.559 92 M N 1.001 120.601 119.600 0.000 0.000 2.460 92 M HA 0.133 4.613 4.480 0.000 0.000 0.263 92 M C 2.608 178.890 176.300 -0.030 0.000 1.071 92 M CA 0.608 55.899 55.300 -0.014 0.000 1.096 92 M CB -0.747 31.845 32.600 -0.014 0.000 1.408 92 M HN 0.294 nan 8.290 nan 0.000 0.463 93 A N -0.387 122.408 122.820 -0.042 0.000 2.251 93 A HA 0.089 4.409 4.320 0.000 0.000 0.209 93 A C 1.459 179.026 177.584 -0.030 0.000 1.187 93 A CA 0.354 52.365 52.037 -0.043 0.000 0.823 93 A CB -0.168 18.796 19.000 -0.060 0.000 0.846 93 A HN 0.458 nan 8.150 nan 0.000 0.486 94 R N -0.945 119.543 120.500 -0.021 0.000 2.617 94 R HA 0.229 4.569 4.340 0.000 0.000 0.432 94 R C -1.022 175.273 176.300 -0.008 0.000 1.018 94 R CA -0.425 55.667 56.100 -0.013 0.000 1.077 94 R CB 0.368 30.664 30.300 -0.007 0.000 1.394 94 R HN 0.292 nan 8.270 nan 0.000 0.608 95 L N 1.844 123.059 121.223 -0.014 0.000 2.477 95 L HA 0.101 4.441 4.340 0.000 0.000 0.272 95 L C -0.202 176.661 176.870 -0.012 0.000 1.157 95 L CA 0.611 55.443 54.840 -0.012 0.000 0.889 95 L CB 0.463 42.507 42.059 -0.026 0.000 1.158 95 L HN 0.047 nan 8.230 nan 0.000 0.473 96 D N 3.965 124.364 120.400 -0.002 0.000 2.499 96 D HA 0.116 4.756 4.640 0.000 0.000 0.225 96 D C 0.853 177.154 176.300 0.003 0.000 1.124 96 D CA -0.065 53.935 54.000 -0.000 0.000 0.938 96 D CB 0.553 41.356 40.800 0.006 0.000 1.014 96 D HN 0.668 nan 8.370 nan 0.000 0.517 97 E N 1.212 121.406 120.200 -0.010 0.000 2.204 97 E HA -0.163 4.187 4.350 0.000 0.000 0.195 97 E C 0.719 177.326 176.600 0.011 0.000 0.990 97 E CA 0.752 57.146 56.400 -0.010 0.000 0.821 97 E CB 0.364 30.040 29.700 -0.042 0.000 0.750 97 E HN 0.475 nan 8.360 nan 0.000 0.477 98 D N 0.846 121.251 120.400 0.008 0.000 2.097 98 D HA -0.146 4.494 4.640 0.000 0.000 0.195 98 D C 1.940 178.253 176.300 0.022 0.000 0.989 98 D CA 0.640 54.648 54.000 0.013 0.000 0.827 98 D CB -0.218 40.586 40.800 0.008 0.000 0.966 98 D HN 0.095 nan 8.370 nan 0.000 0.456 99 L N 0.721 121.956 121.223 0.021 0.000 2.093 99 L HA -0.040 4.301 4.340 0.000 0.000 0.208 99 L C 2.002 178.894 176.870 0.037 0.000 1.085 99 L CA 1.255 56.109 54.840 0.024 0.000 0.755 99 L CB -0.466 41.606 42.059 0.020 0.000 0.904 99 L HN 0.002 nan 8.230 nan 0.000 0.435 100 I N -1.735 118.865 120.570 0.050 0.000 2.252 100 I HA -0.234 3.936 4.170 0.000 0.000 0.245 100 I C 2.312 178.481 176.117 0.088 0.000 1.102 100 I CA 0.901 62.249 61.300 0.081 0.000 1.385 100 I CB -0.276 37.796 38.000 0.120 0.000 1.064 100 I HN 0.053 nan 8.210 nan 0.000 0.414 101 V N 1.050 121.011 119.914 0.078 0.000 2.332 101 V HA -0.293 3.827 4.120 0.000 0.000 0.248 101 V C 2.655 178.778 176.094 0.049 0.000 1.055 101 V CA 2.315 64.659 62.300 0.073 0.000 1.038 101 V CB -0.789 31.067 31.823 0.055 0.000 0.651 101 V HN 0.608 nan 8.190 nan 0.000 0.450 102 S N 0.565 116.287 115.700 0.037 0.000 2.368 102 S HA -0.235 4.235 4.470 0.000 0.000 0.225 102 S C 2.046 176.659 174.600 0.023 0.000 1.030 102 S CA 1.371 59.586 58.200 0.026 0.000 0.999 102 S CB -0.493 62.720 63.200 0.020 0.000 0.844 102 S HN 0.586 nan 8.310 nan 0.000 0.459 103 R N 0.598 121.114 120.500 0.027 0.000 2.092 103 R HA 0.167 4.507 4.340 0.000 0.000 0.231 103 R C 2.534 178.843 176.300 0.014 0.000 1.119 103 R CA 1.603 57.715 56.100 0.020 0.000 0.970 103 R CB -0.457 29.858 30.300 0.024 0.000 0.864 103 R HN 0.462 nan 8.270 nan 0.000 0.440 104 M N -0.189 119.424 119.600 0.021 0.000 2.132 104 M HA -0.127 4.353 4.480 0.000 0.000 0.263 104 M C 2.172 178.474 176.300 0.003 0.000 1.065 104 M CA 1.636 56.938 55.300 0.004 0.000 1.122 104 M CB -0.175 32.435 32.600 0.016 0.000 1.365 104 M HN 0.040 nan 8.290 nan 0.000 0.411 105 R N 0.249 120.758 120.500 0.014 0.000 2.120 105 R HA -0.139 4.201 4.340 0.000 0.000 0.234 105 R C 1.893 178.195 176.300 0.005 0.000 1.123 105 R CA 1.248 57.355 56.100 0.010 0.000 0.975 105 R CB -0.264 30.045 30.300 0.015 0.000 0.866 105 R HN 0.529 nan 8.270 nan 0.000 0.446 106 E N 0.418 120.621 120.200 0.005 0.000 2.152 106 E HA -0.094 4.256 4.350 0.000 0.000 0.192 106 E C 1.493 178.091 176.600 -0.002 0.000 0.983 106 E CA 0.685 57.087 56.400 0.002 0.000 0.818 106 E CB 0.093 29.795 29.700 0.004 0.000 0.758 106 E HN 0.293 nan 8.360 nan 0.000 0.467 107 L N 0.159 121.378 121.223 -0.006 0.000 2.627 107 L HA 0.122 4.462 4.340 0.000 0.000 0.233 107 L C 1.058 177.920 176.870 -0.013 0.000 1.144 107 L CA 0.208 55.041 54.840 -0.012 0.000 0.892 107 L CB -0.191 41.856 42.059 -0.019 0.000 1.039 107 L HN 0.248 nan 8.230 nan 0.000 0.442 108 G N 0.413 109.207 108.800 -0.009 0.000 2.176 108 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 108 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 108 G C 0.161 175.053 174.900 -0.012 0.000 1.024 108 G CA 0.066 45.161 45.100 -0.008 0.000 0.755 108 G HN 0.131 nan 8.290 nan 0.000 0.507 109 V N 0.764 120.669 119.914 -0.016 0.000 2.508 109 V HA 0.207 4.327 4.120 0.000 0.000 0.281 109 V C 1.107 177.196 176.094 -0.009 0.000 1.041 109 V CA -0.326 61.961 62.300 -0.022 0.000 1.016 109 V CB 1.053 32.854 31.823 -0.037 0.000 0.984 109 V HN 0.501 nan 8.190 nan 0.000 0.478 110 E N 3.825 124.020 120.200 -0.008 0.000 2.437 110 E HA -0.020 4.330 4.350 0.000 0.000 0.263 110 E C 0.698 177.304 176.600 0.009 0.000 1.030 110 E CA -0.312 56.088 56.400 0.000 0.000 0.934 110 E CB 0.648 30.347 29.700 -0.001 0.000 0.943 110 E HN 0.552 nan 8.360 nan 0.000 0.444 111 E N 2.312 122.520 120.200 0.012 0.000 2.070 111 E HA -0.278 4.072 4.350 0.000 0.000 0.197 111 E C 1.763 178.378 176.600 0.025 0.000 1.004 111 E CA 1.381 57.793 56.400 0.019 0.000 0.805 111 E CB -0.094 29.616 29.700 0.016 0.000 0.744 111 E HN 0.636 nan 8.360 nan 0.000 0.451 112 E N 0.430 120.642 120.200 0.020 0.000 2.077 112 E HA -0.149 4.201 4.350 0.000 0.000 0.193 112 E C 2.141 178.762 176.600 0.034 0.000 0.989 112 E CA 1.249 57.664 56.400 0.024 0.000 0.800 112 E CB 0.177 29.887 29.700 0.017 0.000 0.746 112 E HN 0.027 nan 8.360 nan 0.000 0.452 113 V N 1.240 121.170 119.914 0.027 0.000 2.295 113 V HA -0.274 3.846 4.120 0.000 0.000 0.246 113 V C 2.400 178.534 176.094 0.068 0.000 1.049 113 V CA 1.736 64.054 62.300 0.030 0.000 1.024 113 V CB -0.415 31.406 31.823 -0.004 0.000 0.648 113 V HN 0.336 nan 8.190 nan 0.000 0.447 114 I N 0.111 120.720 120.570 0.065 0.000 2.163 114 I HA -0.302 3.869 4.170 0.000 0.000 0.243 114 I C 2.644 178.851 176.117 0.149 0.000 1.085 114 I CA 2.191 63.563 61.300 0.119 0.000 1.347 114 I CB -0.400 37.648 38.000 0.081 0.000 1.044 114 I HN 0.446 nan 8.210 nan 0.000 0.408 115 E N 1.318 121.571 120.200 0.088 0.000 2.058 115 E HA -0.325 4.025 4.350 0.000 0.000 0.194 115 E C 1.921 178.565 176.600 0.073 0.000 0.997 115 E CA 2.004 58.444 56.400 0.065 0.000 0.801 115 E CB -0.149 29.575 29.700 0.041 0.000 0.746 115 E HN 0.384 nan 8.360 nan 0.000 0.450 116 N N -0.727 118.025 118.700 0.088 0.000 2.223 116 N HA -0.182 4.558 4.740 0.000 0.000 0.185 116 N C 1.514 177.108 175.510 0.141 0.000 1.016 116 N CA 1.191 54.295 53.050 0.089 0.000 0.863 116 N CB -0.292 38.244 38.487 0.082 0.000 0.983 116 N HN 0.224 nan 8.380 nan 0.000 0.429 117 F N 0.668 120.618 119.950 0.001 0.000 2.128 117 F HA 0.074 4.601 4.527 -0.000 0.000 0.295 117 F C 2.386 178.186 175.800 0.001 0.000 1.100 117 F CA 1.002 59.003 58.000 0.001 0.000 1.260 117 F CB -0.722 38.279 39.000 0.001 0.000 1.009 117 F HN -0.037 nan 8.300 nan 0.000 0.476 118 S N 0.891 116.581 115.700 -0.017 0.000 2.370 118 S HA -0.183 4.287 4.470 0.000 0.000 0.226 118 S C 2.193 176.717 174.600 -0.128 0.000 1.033 118 S CA 1.690 59.814 58.200 -0.127 0.000 1.011 118 S CB -0.535 62.649 63.200 -0.027 0.000 0.852 118 S HN 0.394 nan 8.310 nan 0.000 0.457 119 I N 1.632 122.166 120.570 -0.059 0.000 2.202 119 I HA -0.185 3.985 4.170 0.000 0.000 0.242 119 I C 2.064 178.138 176.117 -0.071 0.000 1.091 119 I CA 1.154 62.425 61.300 -0.049 0.000 1.368 119 I CB -0.380 37.612 38.000 -0.013 0.000 1.058 119 I HN 0.162 nan 8.210 nan 0.000 0.410 120 D N 0.548 120.905 120.400 -0.072 0.000 2.144 120 D HA -0.053 4.587 4.640 0.000 0.000 0.200 120 D C 0.864 177.083 176.300 -0.134 0.000 0.978 120 D CA 0.911 54.870 54.000 -0.068 0.000 0.833 120 D CB -0.087 40.711 40.800 -0.003 0.000 0.961 120 D HN 0.061 nan 8.370 nan 0.000 0.470 121 V N 3.167 122.916 119.914 -0.276 0.000 2.381 121 V HA 0.013 4.133 4.120 0.000 0.000 0.257 121 V C 0.720 176.702 176.094 -0.187 0.000 1.057 121 V CA -0.226 61.896 62.300 -0.297 0.000 1.013 121 V CB -0.126 31.365 31.823 -0.553 0.000 1.069 121 V HN 0.042 nan 8.190 nan 0.000 0.484 122 L N 5.102 126.254 121.223 -0.118 0.000 2.573 122 L HA 0.008 4.348 4.340 0.000 0.000 0.290 122 L C 1.172 177.995 176.870 -0.079 0.000 1.247 122 L CA 0.151 54.941 54.840 -0.083 0.000 0.876 122 L CB -0.036 41.987 42.059 -0.059 0.000 1.123 122 L HN 0.869 nan 8.230 nan 0.000 0.505 123 N N 2.798 121.460 118.700 -0.064 0.000 2.305 123 N HA 0.036 4.776 4.740 0.000 0.000 0.232 123 N C -2.485 172.997 175.510 -0.047 0.000 1.274 123 N CA -0.922 52.096 53.050 -0.054 0.000 0.870 123 N CB -0.107 38.355 38.487 -0.042 0.000 1.105 123 N HN 0.333 nan 8.380 nan 0.000 0.436 124 P HA 0.044 nan 4.420 nan 0.000 0.244 124 P C 0.131 177.412 177.300 -0.031 0.000 1.769 124 P CA -0.306 62.773 63.100 -0.036 0.000 1.102 124 P CB 0.650 32.331 31.700 -0.031 0.000 1.937 125 V N 2.856 122.751 119.914 -0.032 0.000 2.388 125 V HA 0.333 4.453 4.120 0.000 0.000 0.217 125 V C 0.997 177.075 176.094 -0.027 0.000 1.085 125 V CA 1.509 63.791 62.300 -0.029 0.000 1.092 125 V CB -0.650 31.156 31.823 -0.030 0.000 0.695 125 V HN 0.428 nan 8.190 nan 0.000 0.482 126 G N 0.242 109.025 108.800 -0.029 0.000 2.461 126 G HA2 0.490 4.450 3.960 0.000 0.000 0.329 126 G HA3 0.490 4.450 3.960 0.000 0.000 0.329 126 G C -1.060 173.820 174.900 -0.033 0.000 1.170 126 G CA 0.167 45.250 45.100 -0.028 0.000 0.935 126 G HN 0.759 nan 8.290 nan 0.000 0.492 127 D N -0.304 120.078 120.400 -0.031 0.000 2.312 127 D HA 0.024 4.664 4.640 0.000 0.000 0.244 127 D C 1.123 177.395 176.300 -0.047 0.000 1.328 127 D CA -0.234 53.743 54.000 -0.038 0.000 0.965 127 D CB 0.485 41.266 40.800 -0.031 0.000 1.140 127 D HN 0.349 nan 8.370 nan 0.000 0.523 128 E N -0.403 119.759 120.200 -0.063 0.000 2.070 128 E HA -0.208 4.142 4.350 0.000 0.000 0.197 128 E C 1.912 178.483 176.600 -0.048 0.000 1.004 128 E CA 1.860 58.212 56.400 -0.080 0.000 0.805 128 E CB -0.148 29.480 29.700 -0.120 0.000 0.744 128 E HN 0.575 nan 8.360 nan 0.000 0.451 129 E N 0.478 120.659 120.200 -0.031 0.000 2.077 129 E HA -0.209 4.141 4.350 0.000 0.000 0.193 129 E C 2.089 178.681 176.600 -0.013 0.000 0.989 129 E CA 1.100 57.492 56.400 -0.013 0.000 0.800 129 E CB -0.134 29.564 29.700 -0.004 0.000 0.746 129 E HN 0.350 nan 8.360 nan 0.000 0.452 130 E N 0.774 120.962 120.200 -0.020 0.000 2.077 130 E HA -0.189 4.161 4.350 0.000 0.000 0.193 130 E C 1.935 178.518 176.600 -0.028 0.000 0.989 130 E CA 1.023 57.409 56.400 -0.023 0.000 0.800 130 E CB -0.064 29.622 29.700 -0.024 0.000 0.746 130 E HN 0.096 nan 8.360 nan 0.000 0.452 131 N N 0.116 118.797 118.700 -0.031 0.000 2.120 131 N HA -0.154 4.586 4.740 0.000 0.000 0.188 131 N C 1.612 177.106 175.510 -0.027 0.000 1.024 131 N CA 1.058 54.089 53.050 -0.032 0.000 0.852 131 N CB -0.013 38.451 38.487 -0.038 0.000 1.003 131 N HN -0.054 nan 8.380 nan 0.000 0.424 132 V N 0.964 120.867 119.914 -0.019 0.000 2.255 132 V HA -0.222 3.898 4.120 0.000 0.000 0.247 132 V C 2.251 178.334 176.094 -0.017 0.000 1.051 132 V CA 1.258 63.555 62.300 -0.005 0.000 1.018 132 V CB -0.530 31.301 31.823 0.013 0.000 0.641 132 V HN 0.359 nan 8.190 nan 0.000 0.445 133 I N 0.245 120.800 120.570 -0.026 0.000 2.208 133 I HA -0.218 3.952 4.170 0.000 0.000 0.245 133 I C 2.605 178.671 176.117 -0.084 0.000 1.097 133 I CA 1.926 63.188 61.300 -0.063 0.000 1.363 133 I CB -1.230 36.738 38.000 -0.054 0.000 1.051 133 I HN 0.441 nan 8.210 nan 0.000 0.413 134 E N 1.366 121.531 120.200 -0.059 0.000 2.077 134 E HA -0.156 4.194 4.350 0.000 0.000 0.193 134 E C 2.266 178.832 176.600 -0.057 0.000 0.989 134 E CA 1.687 58.053 56.400 -0.057 0.000 0.800 134 E CB -0.658 29.016 29.700 -0.043 0.000 0.746 134 E HN 0.418 nan 8.360 nan 0.000 0.452 135 G N -0.019 108.754 108.800 -0.046 0.000 2.418 135 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 135 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 135 G C 1.739 176.608 174.900 -0.052 0.000 1.158 135 G CA 0.980 46.058 45.100 -0.038 0.000 0.771 135 G HN 0.259 nan 8.290 nan 0.000 0.545 136 V N 0.742 120.614 119.914 -0.071 0.000 2.343 136 V HA -0.186 3.934 4.120 0.000 0.000 0.247 136 V C 2.790 178.807 176.094 -0.129 0.000 1.051 136 V CA 2.254 64.492 62.300 -0.103 0.000 1.036 136 V CB -0.414 31.304 31.823 -0.174 0.000 0.654 136 V HN 0.356 nan 8.190 nan 0.000 0.451 137 K N -0.383 119.933 120.400 -0.139 0.000 2.097 137 K HA -0.120 4.200 4.320 0.000 0.000 0.206 137 K C 2.401 178.956 176.600 -0.075 0.000 1.049 137 K CA 1.158 57.373 56.287 -0.119 0.000 0.933 137 K CB -0.226 32.209 32.500 -0.109 0.000 0.717 137 K HN 0.371 nan 8.250 nan 0.000 0.442 138 R N 0.729 121.193 120.500 -0.060 0.000 2.096 138 R HA -0.080 4.260 4.340 0.000 0.000 0.235 138 R C 2.361 178.640 176.300 -0.035 0.000 1.127 138 R CA 1.059 57.134 56.100 -0.041 0.000 0.968 138 R CB -0.418 29.862 30.300 -0.034 0.000 0.861 138 R HN 0.214 nan 8.270 nan 0.000 0.440 139 L N 0.710 121.908 121.223 -0.041 0.000 2.005 139 L HA -0.154 4.186 4.340 0.000 0.000 0.207 139 L C 2.396 179.246 176.870 -0.034 0.000 1.072 139 L CA 1.416 56.235 54.840 -0.036 0.000 0.744 139 L CB -0.351 41.684 42.059 -0.040 0.000 0.895 139 L HN 0.094 nan 8.230 nan 0.000 0.433 140 K N -0.186 120.187 120.400 -0.045 0.000 2.281 140 K HA -0.144 4.176 4.320 0.000 0.000 0.203 140 K C 1.836 178.421 176.600 -0.025 0.000 1.046 140 K CA 1.581 57.846 56.287 -0.037 0.000 0.938 140 K CB -0.095 32.373 32.500 -0.053 0.000 0.737 140 K HN 0.356 nan 8.250 nan 0.000 0.458 141 S N -0.585 115.098 115.700 -0.028 0.000 2.577 141 S HA 0.067 4.537 4.470 0.000 0.000 0.219 141 S C 0.411 175.006 174.600 -0.008 0.000 0.962 141 S CA -0.673 57.516 58.200 -0.018 0.000 0.921 141 S CB 0.477 63.663 63.200 -0.024 0.000 0.789 141 S HN 0.040 nan 8.310 nan 0.000 0.497 142 S N 3.053 118.750 115.700 -0.005 0.000 2.513 142 S HA 0.399 4.869 4.470 0.000 0.000 0.276 142 S C -1.380 173.232 174.600 0.020 0.000 1.254 142 S CA -1.571 56.633 58.200 0.006 0.000 1.053 142 S CB 1.123 64.327 63.200 0.006 0.000 0.958 142 S HN 0.226 nan 8.310 nan 0.000 0.491 143 P HA -0.018 nan 4.420 nan 0.000 0.230 143 P C 1.045 178.383 177.300 0.064 0.000 1.158 143 P CA 0.698 63.818 63.100 0.034 0.000 0.769 143 P CB 0.079 31.793 31.700 0.023 0.000 0.807 144 L N -1.030 120.239 121.223 0.078 0.000 2.375 144 L HA 0.119 4.459 4.340 0.000 0.000 0.215 144 L C 1.065 178.024 176.870 0.147 0.000 1.108 144 L CA 0.285 55.215 54.840 0.149 0.000 0.830 144 L CB -0.144 41.992 42.059 0.129 0.000 0.959 144 L HN -0.126 nan 8.230 nan 0.000 0.457 145 I N 1.433 122.041 120.570 0.064 0.000 2.347 145 I HA 0.312 4.482 4.170 0.000 0.000 0.283 145 I C -2.186 173.950 176.117 0.033 0.000 1.058 145 I CA -2.469 58.844 61.300 0.021 0.000 1.202 145 I CB 0.245 38.235 38.000 -0.017 0.000 1.386 145 I HN -0.257 nan 8.210 nan 0.000 0.475 146 P HA 0.048 nan 4.420 nan 0.000 0.266 146 P C 0.760 178.075 177.300 0.025 0.000 1.193 146 P CA 0.115 63.248 63.100 0.055 0.000 0.770 146 P CB 0.760 32.511 31.700 0.085 0.000 0.836 147 E N 0.628 120.842 120.200 0.025 0.000 2.418 147 E HA -0.103 4.247 4.350 0.000 0.000 0.197 147 E C 1.410 178.020 176.600 0.016 0.000 1.026 147 E CA 0.987 57.397 56.400 0.017 0.000 0.862 147 E CB -0.152 29.560 29.700 0.020 0.000 0.799 147 E HN 0.496 nan 8.360 nan 0.000 0.518 148 S N 0.435 116.147 115.700 0.020 0.000 2.522 148 S HA 0.004 4.474 4.470 0.000 0.000 0.227 148 S C 0.983 175.587 174.600 0.008 0.000 0.986 148 S CA -0.039 58.172 58.200 0.019 0.000 0.929 148 S CB 0.025 63.241 63.200 0.027 0.000 0.769 148 S HN -0.006 nan 8.310 nan 0.000 0.529 149 I N 3.077 123.644 120.570 -0.005 0.000 2.371 149 I HA 0.363 4.533 4.170 0.000 0.000 0.290 149 I C 1.058 177.141 176.117 -0.056 0.000 1.028 149 I CA -0.367 60.915 61.300 -0.030 0.000 1.345 149 I CB 0.323 38.294 38.000 -0.048 0.000 1.407 149 I HN 0.227 nan 8.210 nan 0.000 0.501 150 G N 6.167 114.921 108.800 -0.077 0.000 2.364 150 G HA2 0.401 4.361 3.960 0.000 0.000 0.267 150 G HA3 0.401 4.361 3.960 0.000 0.000 0.267 150 G C -0.382 174.289 174.900 -0.381 0.000 1.233 150 G CA -0.191 44.790 45.100 -0.198 0.000 0.885 150 G HN 0.399 nan 8.290 nan 0.000 0.490 151 V N 5.414 125.089 119.914 -0.399 0.000 2.325 151 V HA 0.300 4.420 4.120 0.000 0.000 0.280 151 V C -0.437 175.515 176.094 -0.237 0.000 1.016 151 V CA -0.906 61.231 62.300 -0.271 0.000 0.818 151 V CB 0.509 32.282 31.823 -0.084 0.000 1.019 151 V HN 0.740 nan 8.190 nan 0.000 0.434 152 H N 2.419 121.567 119.070 0.130 0.000 2.595 152 H HA 0.786 5.343 4.556 0.000 0.000 0.346 152 H C 0.286 175.703 175.328 0.148 0.000 1.181 152 H CA -0.602 55.540 56.048 0.157 0.000 1.242 152 H CB 2.468 32.263 29.762 0.054 0.000 1.652 152 H HN 0.718 nan 8.280 nan 0.000 0.548 153 G N 0.789 109.770 108.800 0.302 0.000 2.707 153 G HA2 0.554 4.515 3.960 0.000 0.000 0.299 153 G HA3 0.554 4.515 3.960 0.000 0.000 0.299 153 G C -1.081 173.902 174.900 0.138 0.000 1.442 153 G CA -0.480 44.730 45.100 0.183 0.000 1.009 153 G HN 0.374 nan 8.290 nan 0.000 0.515 154 L N 1.442 122.721 121.223 0.095 0.000 2.303 154 L HA 0.709 5.049 4.340 0.000 0.000 0.256 154 L C -0.867 176.036 176.870 0.055 0.000 1.034 154 L CA -1.198 53.682 54.840 0.067 0.000 0.832 154 L CB 2.786 44.877 42.059 0.054 0.000 1.403 154 L HN 0.502 nan 8.230 nan 0.000 0.419 155 I N 1.271 121.868 120.570 0.046 0.000 2.607 155 I HA 0.500 4.670 4.170 0.000 0.000 0.290 155 I C -1.577 174.570 176.117 0.049 0.000 1.129 155 I CA -0.472 60.855 61.300 0.045 0.000 1.042 155 I CB 2.454 40.470 38.000 0.027 0.000 1.242 155 I HN 0.549 nan 8.210 nan 0.000 0.421 156 I N 6.467 127.079 120.570 0.071 0.000 2.562 156 I HA 0.344 4.514 4.170 0.000 0.000 0.301 156 I C -0.517 175.645 176.117 0.076 0.000 1.003 156 I CA -0.556 60.782 61.300 0.063 0.000 1.127 156 I CB 1.513 39.548 38.000 0.058 0.000 1.304 156 I HN 0.572 nan 8.210 nan 0.000 0.446 157 D N 6.272 126.702 120.400 0.051 0.000 2.358 157 D HA -0.009 4.631 4.640 0.000 0.000 0.258 157 D C 0.943 177.276 176.300 0.055 0.000 1.223 157 D CA 0.001 54.031 54.000 0.050 0.000 0.886 157 D CB 1.171 41.990 40.800 0.031 0.000 1.120 157 D HN 0.554 nan 8.370 nan 0.000 0.482 158 I N 4.627 125.247 120.570 0.083 0.000 2.700 158 I HA -0.204 3.966 4.170 0.000 0.000 0.261 158 I C 1.376 177.506 176.117 0.021 0.000 1.219 158 I CA 1.010 62.344 61.300 0.058 0.000 1.463 158 I CB -0.087 37.983 38.000 0.116 0.000 1.092 158 I HN 0.380 nan 8.210 nan 0.000 0.452 159 N N -1.318 117.397 118.700 0.025 0.000 2.463 159 N HA 0.044 4.784 4.740 0.000 0.000 0.183 159 N C 1.725 177.241 175.510 0.009 0.000 1.064 159 N CA 1.348 54.406 53.050 0.014 0.000 0.879 159 N CB 0.106 38.602 38.487 0.016 0.000 1.148 159 N HN 0.459 nan 8.380 nan 0.000 0.451 160 T N -3.157 111.405 114.554 0.013 0.000 3.015 160 T HA 0.281 4.631 4.350 0.000 0.000 0.250 160 T C 1.438 176.142 174.700 0.008 0.000 1.057 160 T CA 0.980 63.085 62.100 0.009 0.000 1.066 160 T CB 0.495 69.369 68.868 0.010 0.000 0.959 160 T HN 0.212 nan 8.240 nan 0.000 0.488 161 G N 1.743 110.550 108.800 0.011 0.000 2.179 161 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 161 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 161 G C 0.140 175.047 174.900 0.011 0.000 0.977 161 G CA 0.156 45.262 45.100 0.009 0.000 0.641 161 G HN 0.853 nan 8.290 nan 0.000 0.533 162 R N 0.242 120.749 120.500 0.012 0.000 2.442 162 R HA 0.556 4.896 4.340 0.000 0.000 0.291 162 R C 0.452 176.761 176.300 0.015 0.000 1.069 162 R CA -0.310 55.797 56.100 0.011 0.000 1.022 162 R CB 0.120 30.425 30.300 0.010 0.000 0.976 162 R HN 0.272 nan 8.270 nan 0.000 0.443 163 L N 4.098 125.328 121.223 0.011 0.000 2.343 163 L HA 0.433 4.773 4.340 0.000 0.000 0.275 163 L C -0.037 176.839 176.870 0.011 0.000 1.056 163 L CA -0.424 54.424 54.840 0.014 0.000 0.804 163 L CB 1.403 43.467 42.059 0.008 0.000 1.203 163 L HN 0.581 nan 8.230 nan 0.000 0.440 164 K N 4.778 125.188 120.400 0.016 0.000 2.578 164 K HA 0.444 4.764 4.320 0.000 0.000 0.250 164 K C -2.699 173.913 176.600 0.020 0.000 0.955 164 K CA -1.628 54.668 56.287 0.015 0.000 0.825 164 K CB 2.207 34.717 32.500 0.017 0.000 1.151 164 K HN 0.191 nan 8.250 nan 0.000 0.432 165 P HA 0.085 nan 4.420 nan 0.000 0.275 165 P C -0.150 177.176 177.300 0.042 0.000 1.227 165 P CA -0.266 62.847 63.100 0.021 0.000 0.781 165 P CB 1.211 32.907 31.700 -0.008 0.000 0.906 166 L N 1.742 123.013 121.223 0.079 0.000 2.685 166 L HA 0.320 4.660 4.340 0.000 0.000 0.235 166 L C 0.158 177.148 176.870 0.199 0.000 1.070 166 L CA 0.233 55.137 54.840 0.106 0.000 0.888 166 L CB 0.235 42.350 42.059 0.093 0.000 1.203 166 L HN 0.375 nan 8.230 nan 0.000 0.499 167 Y N 0.715 121.039 120.300 0.040 0.000 2.314 167 Y HA 0.438 4.988 4.550 0.000 0.000 0.317 167 Y C -1.776 174.191 175.900 0.112 0.000 1.234 167 Y CA -0.941 57.193 58.100 0.057 0.000 1.111 167 Y CB 1.005 39.493 38.460 0.047 0.000 1.283 167 Y HN -0.190 nan 8.280 nan 0.000 0.418 168 L N 6.190 127.108 121.223 -0.509 0.000 2.276 168 L HA 0.366 4.707 4.340 0.000 0.000 0.286 168 L C -0.154 176.416 176.870 -0.500 0.000 1.024 168 L CA -0.621 54.046 54.840 -0.289 0.000 0.826 168 L CB 0.937 42.855 42.059 -0.236 0.000 1.211 168 L HN 0.638 nan 8.230 nan 0.000 0.422 169 D N 3.128 123.524 120.400 -0.007 0.000 2.398 169 D HA 0.306 4.946 4.640 0.000 0.000 0.247 169 D C 0.097 176.423 176.300 0.043 0.000 1.227 169 D CA 0.363 54.319 54.000 -0.073 0.000 0.980 169 D CB 0.895 41.660 40.800 -0.058 0.000 1.106 169 D HN 0.652 nan 8.370 nan 0.000 0.493 170 E N 0.000 120.221 120.200 0.034 0.000 2.725 170 E HA 0.000 4.350 4.350 0.000 0.000 0.291 170 E CA 0.000 56.422 56.400 0.036 0.000 0.976 170 E CB 0.000 29.733 29.700 0.055 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440