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 1xcb_1_E DATA FIRST_RESID 2 DATA SEQUENCE KVPEAAISRL ITYLRILEEL EAQGVHRTSS EQLGELAQVT AFQVRKDLSY DATA SEQUENCE FGSYGTRGVG YTVPVLKREL RHILGLNRKW GLCIVGXGRL GSALADYPGF DATA SEQUENCE GESFELRGFF DVDPEKVGRP VRGGVIEHVD LLPQRVPGRI EIALLTVPRE DATA SEQUENCE AAQKAADLLV AAGIKGILNF APVVLEVPKE VAVENVDFLA GLTRLSFAIL DATA SEQUENCE NP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.476 176.600 -0.207 0.000 0.988 2 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 2 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 3 V N 4.393 124.099 119.914 -0.347 0.000 2.720 3 V HA 0.076 4.197 4.120 0.000 0.000 0.307 3 V C -1.695 174.195 176.094 -0.339 0.000 1.071 3 V CA -0.536 61.391 62.300 -0.620 0.000 1.199 3 V CB 0.214 31.564 31.823 -0.788 0.000 0.900 3 V HN 0.176 nan 8.190 nan 0.000 0.494 4 P HA 0.013 nan 4.420 nan 0.000 0.272 4 P C 0.454 177.702 177.300 -0.087 0.000 1.243 4 P CA 0.102 63.128 63.100 -0.123 0.000 0.803 4 P CB 0.657 32.327 31.700 -0.051 0.000 0.974 5 E N -0.160 120.007 120.200 -0.055 0.000 2.102 5 E HA -0.029 4.321 4.350 0.000 0.000 0.190 5 E C 2.028 178.604 176.600 -0.039 0.000 0.971 5 E CA 0.679 57.052 56.400 -0.046 0.000 0.821 5 E CB -0.404 29.268 29.700 -0.046 0.000 0.777 5 E HN 0.479 nan 8.360 nan 0.000 0.460 6 A N 1.237 124.038 122.820 -0.032 0.000 2.019 6 A HA -0.083 4.237 4.320 0.000 0.000 0.219 6 A C 2.295 179.863 177.584 -0.027 0.000 1.164 6 A CA 1.506 53.524 52.037 -0.033 0.000 0.644 6 A CB -0.623 18.366 19.000 -0.019 0.000 0.805 6 A HN 0.389 nan 8.150 nan 0.000 0.449 7 A N 0.177 123.002 122.820 0.008 0.000 1.859 7 A HA -0.165 4.155 4.320 0.000 0.000 0.217 7 A C 1.965 179.554 177.584 0.007 0.000 1.198 7 A CA 1.848 53.925 52.037 0.067 0.000 0.629 7 A CB -0.699 18.375 19.000 0.124 0.000 0.830 7 A HN 0.422 nan 8.150 nan 0.000 0.446 8 I N 0.252 120.825 120.570 0.004 0.000 2.315 8 I HA -0.220 3.950 4.170 0.000 0.000 0.251 8 I C 2.613 178.663 176.117 -0.111 0.000 1.125 8 I CA 1.760 63.032 61.300 -0.047 0.000 1.392 8 I CB -0.244 37.741 38.000 -0.024 0.000 1.065 8 I HN 0.238 nan 8.210 nan 0.000 0.424 9 S N -0.471 115.165 115.700 -0.106 0.000 2.406 9 S HA -0.083 4.387 4.470 0.000 0.000 0.228 9 S C 2.074 176.547 174.600 -0.212 0.000 1.020 9 S CA 0.805 58.928 58.200 -0.129 0.000 0.965 9 S CB -0.158 62.984 63.200 -0.097 0.000 0.798 9 S HN 0.403 nan 8.310 nan 0.000 0.488 10 R N 0.623 120.957 120.500 -0.277 0.000 2.090 10 R HA 0.116 4.456 4.340 0.000 0.000 0.228 10 R C 2.088 177.792 176.300 -0.992 0.000 1.110 10 R CA 0.814 56.573 56.100 -0.567 0.000 0.973 10 R CB -0.406 29.628 30.300 -0.445 0.000 0.869 10 R HN 0.360 nan 8.270 nan 0.000 0.440 11 L N 0.480 121.355 121.223 -0.581 0.000 2.131 11 L HA -0.168 4.172 4.340 0.000 0.000 0.210 11 L C 2.245 178.952 176.870 -0.271 0.000 1.092 11 L CA 1.185 55.786 54.840 -0.399 0.000 0.759 11 L CB -0.367 41.534 42.059 -0.264 0.000 0.903 11 L HN 0.185 nan 8.230 nan 0.000 0.435 12 I N -0.950 119.480 120.570 -0.233 0.000 2.315 12 I HA -0.233 3.938 4.170 0.000 0.000 0.248 12 I C 2.532 178.575 176.117 -0.124 0.000 1.117 12 I CA 1.214 62.436 61.300 -0.129 0.000 1.404 12 I CB -0.422 37.520 38.000 -0.098 0.000 1.071 12 I HN 0.172 nan 8.210 nan 0.000 0.419 13 T N -0.128 114.294 114.554 -0.220 0.000 2.857 13 T HA -0.128 4.222 4.350 0.000 0.000 0.266 13 T C 1.769 176.457 174.700 -0.019 0.000 1.048 13 T CA 1.348 63.360 62.100 -0.146 0.000 1.139 13 T CB -0.237 68.511 68.868 -0.200 0.000 0.874 13 T HN 0.337 nan 8.240 nan 0.000 0.455 14 Y N 0.628 120.898 120.300 -0.050 0.000 2.224 14 Y HA -0.020 4.531 4.550 0.000 0.000 0.289 14 Y C 2.410 178.274 175.900 -0.061 0.000 1.146 14 Y CA 0.138 58.197 58.100 -0.068 0.000 1.182 14 Y CB -0.162 38.234 38.460 -0.107 0.000 0.983 14 Y HN 0.130 nan 8.280 nan 0.000 0.524 15 L N 0.840 122.115 121.223 0.086 0.000 1.994 15 L HA -0.279 4.061 4.340 0.000 0.000 0.208 15 L C 2.707 179.600 176.870 0.038 0.000 1.071 15 L CA 1.827 56.691 54.840 0.040 0.000 0.745 15 L CB -0.304 41.764 42.059 0.014 0.000 0.892 15 L HN 0.325 nan 8.230 nan 0.000 0.431 16 R N 0.226 120.746 120.500 0.034 0.000 2.094 16 R HA -0.229 4.112 4.340 0.000 0.000 0.239 16 R C 2.093 178.415 176.300 0.036 0.000 1.137 16 R CA 2.072 58.191 56.100 0.033 0.000 0.943 16 R CB -1.166 29.149 30.300 0.025 0.000 0.850 16 R HN 0.280 nan 8.270 nan 0.000 0.433 17 I N 1.369 121.968 120.570 0.048 0.000 2.185 17 I HA -0.313 3.857 4.170 0.000 0.000 0.246 17 I C 2.577 178.713 176.117 0.031 0.000 1.088 17 I CA 1.529 62.856 61.300 0.045 0.000 1.347 17 I CB -0.451 37.587 38.000 0.063 0.000 1.041 17 I HN 0.165 nan 8.210 nan 0.000 0.415 18 L N 0.256 121.496 121.223 0.029 0.000 2.042 18 L HA -0.226 4.114 4.340 0.000 0.000 0.210 18 L C 2.525 179.405 176.870 0.016 0.000 1.076 18 L CA 1.562 56.409 54.840 0.013 0.000 0.749 18 L CB -0.563 41.498 42.059 0.003 0.000 0.893 18 L HN 0.303 nan 8.230 nan 0.000 0.432 19 E N -0.367 119.846 120.200 0.022 0.000 2.268 19 E HA -0.203 4.148 4.350 0.000 0.000 0.195 19 E C 1.935 178.549 176.600 0.023 0.000 0.995 19 E CA 0.793 57.207 56.400 0.023 0.000 0.836 19 E CB 0.067 29.783 29.700 0.027 0.000 0.763 19 E HN 0.566 nan 8.360 nan 0.000 0.491 20 E N 0.585 120.799 120.200 0.023 0.000 2.076 20 E HA -0.078 4.272 4.350 0.000 0.000 0.190 20 E C 2.148 178.762 176.600 0.022 0.000 0.979 20 E CA 0.370 56.784 56.400 0.022 0.000 0.807 20 E CB 0.056 29.770 29.700 0.022 0.000 0.761 20 E HN 0.170 nan 8.360 nan 0.000 0.454 21 L N 1.122 122.358 121.223 0.022 0.000 2.079 21 L HA -0.233 4.108 4.340 0.000 0.000 0.210 21 L C 2.562 179.449 176.870 0.027 0.000 1.081 21 L CA 1.210 56.064 54.840 0.024 0.000 0.752 21 L CB -0.292 41.778 42.059 0.020 0.000 0.896 21 L HN 0.113 nan 8.230 nan 0.000 0.433 22 E N 0.752 120.966 120.200 0.024 0.000 2.130 22 E HA -0.233 4.117 4.350 0.000 0.000 0.196 22 E C 1.773 178.391 176.600 0.030 0.000 0.998 22 E CA 1.476 57.893 56.400 0.028 0.000 0.806 22 E CB -0.084 29.630 29.700 0.024 0.000 0.738 22 E HN 0.408 nan 8.360 nan 0.000 0.459 23 A N -0.225 122.610 122.820 0.026 0.000 2.302 23 A HA 0.092 4.412 4.320 0.000 0.000 0.219 23 A C 0.754 178.352 177.584 0.023 0.000 1.243 23 A CA 0.114 52.165 52.037 0.023 0.000 0.856 23 A CB -0.029 18.983 19.000 0.020 0.000 0.893 23 A HN 0.291 nan 8.150 nan 0.000 0.491 24 Q N -1.536 118.280 119.800 0.027 0.000 2.084 24 Q HA 0.309 4.649 4.340 0.000 0.000 0.230 24 Q C 0.855 176.874 176.000 0.032 0.000 0.806 24 Q CA 0.107 55.926 55.803 0.026 0.000 1.083 24 Q CB 0.728 29.481 28.738 0.025 0.000 1.208 24 Q HN 0.733 nan 8.270 nan 0.000 0.462 25 G N 0.833 109.655 108.800 0.037 0.000 2.196 25 G HA2 -0.303 3.658 3.960 0.000 0.000 0.268 25 G HA3 -0.303 3.658 3.960 0.000 0.000 0.268 25 G C 0.410 175.351 174.900 0.068 0.000 0.975 25 G CA 0.334 45.462 45.100 0.047 0.000 0.648 25 G HN 0.297 nan 8.290 nan 0.000 0.538 26 V N 0.772 120.723 119.914 0.062 0.000 2.458 26 V HA 0.247 4.367 4.120 0.000 0.000 0.287 26 V C 1.497 177.653 176.094 0.103 0.000 1.009 26 V CA 1.216 63.560 62.300 0.073 0.000 1.091 26 V CB 1.038 32.889 31.823 0.048 0.000 0.960 26 V HN 0.526 nan 8.190 nan 0.000 0.476 27 H N 4.670 123.753 119.070 0.022 0.000 2.476 27 H HA 0.285 4.841 4.556 0.000 0.000 0.292 27 H C 1.211 176.559 175.328 0.033 0.000 1.019 27 H CA 0.756 56.819 56.048 0.025 0.000 1.330 27 H CB 0.401 30.175 29.762 0.019 0.000 1.451 27 H HN 0.584 nan 8.280 nan 0.000 0.535 28 R N 0.156 120.685 120.500 0.048 0.000 2.711 28 R HA 0.439 4.779 4.340 0.000 0.000 0.284 28 R C -1.091 175.228 176.300 0.032 0.000 0.968 28 R CA -0.357 55.748 56.100 0.007 0.000 0.924 28 R CB 2.002 32.342 30.300 0.066 0.000 1.162 28 R HN 0.233 nan 8.270 nan 0.000 0.465 29 T N 0.113 114.697 114.554 0.050 0.000 2.696 29 T HA 0.568 4.919 4.350 0.000 0.000 0.291 29 T C -1.465 173.306 174.700 0.119 0.000 1.095 29 T CA -0.429 61.714 62.100 0.072 0.000 1.026 29 T CB 1.307 70.211 68.868 0.061 0.000 1.390 29 T HN 0.764 nan 8.240 nan 0.000 0.513 30 S N -0.385 115.394 115.700 0.132 0.000 2.618 30 S HA 0.466 4.936 4.470 0.000 0.000 0.277 30 S C 1.079 175.790 174.600 0.185 0.000 1.138 30 S CA 0.065 58.362 58.200 0.162 0.000 0.844 30 S CB 1.265 64.503 63.200 0.063 0.000 1.127 30 S HN 0.956 nan 8.310 nan 0.000 0.474 31 S N -0.154 115.695 115.700 0.248 0.000 2.447 31 S HA -0.121 4.349 4.470 0.000 0.000 0.233 31 S C 1.501 176.126 174.600 0.042 0.000 1.006 31 S CA 1.304 59.582 58.200 0.130 0.000 0.957 31 S CB -0.603 62.705 63.200 0.179 0.000 0.773 31 S HN 0.796 nan 8.310 nan 0.000 0.507 32 E N 2.086 122.321 120.200 0.060 0.000 2.028 32 E HA -0.173 4.178 4.350 0.000 0.000 0.191 32 E C 2.251 178.869 176.600 0.030 0.000 0.988 32 E CA 1.759 58.185 56.400 0.043 0.000 0.799 32 E CB -0.676 29.048 29.700 0.040 0.000 0.755 32 E HN 0.727 nan 8.360 nan 0.000 0.447 33 Q N -0.205 119.613 119.800 0.030 0.000 2.046 33 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 33 Q C 2.389 178.393 176.000 0.006 0.000 0.975 33 Q CA 1.406 57.223 55.803 0.023 0.000 0.836 33 Q CB -0.168 28.587 28.738 0.027 0.000 0.896 33 Q HN 0.389 nan 8.270 nan 0.000 0.428 34 L N 0.088 121.297 121.223 -0.023 0.000 2.013 34 L HA -0.188 4.152 4.340 0.000 0.000 0.212 34 L C 2.481 179.320 176.870 -0.051 0.000 1.073 34 L CA 1.412 56.203 54.840 -0.081 0.000 0.753 34 L CB -0.842 41.070 42.059 -0.244 0.000 0.890 34 L HN 0.446 nan 8.230 nan 0.000 0.432 35 G N -1.165 107.606 108.800 -0.048 0.000 2.422 35 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 35 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 35 G C 1.517 176.444 174.900 0.045 0.000 1.146 35 G CA 0.320 45.426 45.100 0.011 0.000 0.769 35 G HN 0.226 nan 8.290 nan 0.000 0.547 36 E N 0.241 120.462 120.200 0.035 0.000 2.110 36 E HA -0.011 4.339 4.350 0.000 0.000 0.193 36 E C 2.654 179.279 176.600 0.043 0.000 0.988 36 E CA 0.588 57.012 56.400 0.039 0.000 0.804 36 E CB -0.179 29.540 29.700 0.032 0.000 0.745 36 E HN 0.474 nan 8.360 nan 0.000 0.458 37 L N -0.484 120.765 121.223 0.043 0.000 2.209 37 L HA 0.046 4.386 4.340 0.000 0.000 0.207 37 L C 2.191 179.102 176.870 0.068 0.000 1.094 37 L CA 0.787 55.656 54.840 0.048 0.000 0.790 37 L CB -0.183 41.901 42.059 0.042 0.000 0.932 37 L HN -0.025 nan 8.230 nan 0.000 0.447 38 A N -1.197 121.682 122.820 0.098 0.000 2.208 38 A HA -0.041 4.279 4.320 0.000 0.000 0.209 38 A C 1.121 178.769 177.584 0.106 0.000 1.161 38 A CA 0.021 52.145 52.037 0.145 0.000 0.782 38 A CB -0.163 19.028 19.000 0.318 0.000 0.816 38 A HN 0.491 nan 8.150 nan 0.000 0.477 39 Q N -1.417 118.432 119.800 0.081 0.000 2.487 39 Q HA -0.153 4.187 4.340 0.000 0.000 0.279 39 Q C -0.405 175.640 176.000 0.076 0.000 1.228 39 Q CA 0.615 56.458 55.803 0.066 0.000 0.873 39 Q CB -2.067 26.702 28.738 0.052 0.000 1.260 39 Q HN 1.124 nan 8.270 nan 0.000 0.471 40 V N -3.970 116.000 119.914 0.094 0.000 3.049 40 V HA 0.779 4.900 4.120 0.000 0.000 0.309 40 V C 0.421 176.572 176.094 0.095 0.000 1.148 40 V CA -0.376 61.985 62.300 0.102 0.000 0.990 40 V CB 1.930 33.838 31.823 0.141 0.000 1.039 40 V HN 0.282 nan 8.190 nan 0.000 0.430 41 T N 1.119 115.736 114.554 0.105 0.000 2.946 41 T HA 0.397 4.748 4.350 0.000 0.000 0.311 41 T C 1.473 176.239 174.700 0.110 0.000 1.063 41 T CA 0.534 62.705 62.100 0.119 0.000 1.139 41 T CB 1.087 70.058 68.868 0.171 0.000 0.994 41 T HN 1.932 nan 8.240 nan 0.000 0.547 42 A N 3.265 126.147 122.820 0.104 0.000 1.978 42 A HA -0.020 4.300 4.320 0.000 0.000 0.220 42 A C 1.830 179.476 177.584 0.104 0.000 1.170 42 A CA 1.642 53.726 52.037 0.079 0.000 0.636 42 A CB -1.144 17.907 19.000 0.086 0.000 0.810 42 A HN 0.997 nan 8.150 nan 0.000 0.448 43 F N 0.625 120.588 119.950 0.022 0.000 2.216 43 F HA -0.175 4.352 4.527 0.000 0.000 0.300 43 F C 2.232 178.044 175.800 0.022 0.000 1.085 43 F CA 2.133 60.145 58.000 0.021 0.000 1.326 43 F CB -0.355 38.657 39.000 0.019 0.000 1.027 43 F HN 0.343 nan 8.300 nan 0.000 0.497 44 Q N 0.302 120.023 119.800 -0.133 0.000 2.123 44 Q HA -0.083 4.258 4.340 0.000 0.000 0.199 44 Q C 2.055 177.979 176.000 -0.127 0.000 0.966 44 Q CA 1.990 57.683 55.803 -0.183 0.000 0.845 44 Q CB -0.547 28.209 28.738 0.031 0.000 0.907 44 Q HN 0.326 nan 8.270 nan 0.000 0.439 45 V N 0.843 120.701 119.914 -0.093 0.000 2.233 45 V HA -0.301 3.819 4.120 0.000 0.000 0.247 45 V C 2.302 178.279 176.094 -0.195 0.000 1.050 45 V CA 2.375 64.546 62.300 -0.216 0.000 1.010 45 V CB -0.595 31.009 31.823 -0.365 0.000 0.637 45 V HN 0.379 nan 8.190 nan 0.000 0.444 46 R N -0.024 120.387 120.500 -0.147 0.000 2.127 46 R HA -0.220 4.120 4.340 0.000 0.000 0.238 46 R C 2.331 178.511 176.300 -0.200 0.000 1.134 46 R CA 1.608 57.661 56.100 -0.078 0.000 0.975 46 R CB -0.320 29.978 30.300 -0.003 0.000 0.865 46 R HN 0.390 nan 8.270 nan 0.000 0.447 47 K N 1.052 121.218 120.400 -0.390 0.000 1.991 47 K HA -0.113 4.208 4.320 0.000 0.000 0.207 47 K C 1.382 177.692 176.600 -0.484 0.000 1.045 47 K CA 1.763 57.733 56.287 -0.529 0.000 0.937 47 K CB -0.243 31.852 32.500 -0.675 0.000 0.720 47 K HN -0.037 nan 8.250 nan 0.000 0.438 48 D N 0.715 121.006 120.400 -0.181 0.000 2.137 48 D HA -0.212 4.428 4.640 0.000 0.000 0.193 48 D C 2.026 178.472 176.300 0.242 0.000 0.993 48 D CA 1.746 55.846 54.000 0.168 0.000 0.846 48 D CB -0.645 40.380 40.800 0.376 0.000 0.990 48 D HN 0.159 nan 8.370 nan 0.000 0.448 49 L N 0.748 122.055 121.223 0.140 0.000 2.123 49 L HA -0.250 4.090 4.340 0.000 0.000 0.217 49 L C 2.466 179.377 176.870 0.070 0.000 1.081 49 L CA 1.229 56.124 54.840 0.092 0.000 0.772 49 L CB -0.446 41.532 42.059 -0.136 0.000 0.890 49 L HN -0.026 nan 8.230 nan 0.000 0.437 50 S N -1.900 113.757 115.700 -0.072 0.000 2.481 50 S HA -0.105 4.366 4.470 0.000 0.000 0.231 50 S C 1.720 176.238 174.600 -0.137 0.000 0.996 50 S CA 0.526 58.614 58.200 -0.185 0.000 0.942 50 S CB -0.235 62.918 63.200 -0.078 0.000 0.768 50 S HN 0.377 nan 8.310 nan 0.000 0.520 51 Y N 0.715 120.950 120.300 -0.108 0.000 2.165 51 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 51 Y C 0.937 176.545 175.900 -0.487 0.000 1.155 51 Y CA 0.754 58.635 58.100 -0.365 0.000 1.164 51 Y CB -0.201 37.853 38.460 -0.676 0.000 0.978 51 Y HN 0.183 nan 8.280 nan 0.000 0.513 52 F N -1.336 118.666 119.950 0.087 0.000 2.272 52 F HA 0.375 4.902 4.527 0.000 0.000 0.316 52 F C 1.770 177.492 175.800 -0.130 0.000 1.068 52 F CA -0.379 57.627 58.000 0.010 0.000 1.114 52 F CB -0.747 38.269 39.000 0.027 0.000 1.611 52 F HN -0.146 nan 8.300 nan 0.000 0.519 53 G N -0.199 108.671 108.800 0.117 0.000 2.771 53 G HA2 -0.172 3.789 3.960 0.000 0.000 0.214 53 G HA3 -0.172 3.789 3.960 0.000 0.000 0.214 53 G C 0.067 174.765 174.900 -0.336 0.000 1.331 53 G CA 0.714 45.782 45.100 -0.054 0.000 0.812 53 G HN 0.738 nan 8.290 nan 0.000 0.628 54 S N -0.014 115.601 115.700 -0.141 0.000 3.805 54 S HA -0.071 4.399 4.470 0.000 0.000 0.456 54 S C -0.803 173.647 174.600 -0.251 0.000 1.125 54 S CA 0.543 58.682 58.200 -0.100 0.000 0.905 54 S CB -0.427 62.751 63.200 -0.037 0.000 0.653 54 S HN 0.334 nan 8.310 nan 0.000 0.483 55 Y N 0.958 121.382 120.300 0.206 0.000 2.536 55 Y HA 0.668 5.218 4.550 0.000 0.000 0.347 55 Y C 1.062 177.026 175.900 0.107 0.000 1.000 55 Y CA -0.384 57.818 58.100 0.169 0.000 1.051 55 Y CB 1.587 40.087 38.460 0.067 0.000 1.259 55 Y HN 0.909 nan 8.280 nan 0.000 0.468 56 G N 0.259 109.131 108.800 0.120 0.000 2.631 56 G HA2 0.497 4.458 3.960 0.000 0.000 0.271 56 G HA3 0.497 4.458 3.960 0.000 0.000 0.271 56 G C -0.942 173.806 174.900 -0.253 0.000 1.302 56 G CA -0.181 44.639 45.100 -0.466 0.000 1.002 56 G HN 0.507 nan 8.290 nan 0.000 0.519 57 T N -0.533 113.843 114.554 -0.298 0.000 3.012 57 T HA 0.354 4.705 4.350 0.000 0.000 0.330 57 T C 0.701 175.327 174.700 -0.123 0.000 1.321 57 T CA -0.866 61.142 62.100 -0.153 0.000 1.067 57 T CB 2.227 71.020 68.868 -0.126 0.000 1.235 57 T HN 0.491 nan 8.240 nan 0.000 0.479 58 R N 1.758 122.213 120.500 -0.074 0.000 2.708 58 R HA -0.215 4.125 4.340 0.000 0.000 0.180 58 R C 2.105 178.373 176.300 -0.053 0.000 0.827 58 R CA 2.315 58.384 56.100 -0.053 0.000 0.640 58 R CB -1.439 28.840 30.300 -0.036 0.000 0.715 58 R HN 0.877 nan 8.270 nan 0.000 0.405 59 G N -0.758 108.019 108.800 -0.039 0.000 2.939 59 G HA2 0.208 4.168 3.960 0.000 0.000 0.210 59 G HA3 0.208 4.168 3.960 0.000 0.000 0.210 59 G C 1.487 176.368 174.900 -0.033 0.000 1.160 59 G CA 0.328 45.410 45.100 -0.030 0.000 0.770 59 G HN 0.170 nan 8.290 nan 0.000 0.543 60 V N 0.692 120.578 119.914 -0.045 0.000 2.251 60 V HA 0.377 4.497 4.120 0.000 0.000 0.237 60 V C 2.270 178.310 176.094 -0.090 0.000 1.040 60 V CA 1.941 64.216 62.300 -0.043 0.000 1.005 60 V CB -1.070 30.731 31.823 -0.036 0.000 0.645 60 V HN 0.730 nan 8.190 nan 0.000 0.458 61 G N -1.028 107.657 108.800 -0.191 0.000 3.050 61 G HA2 -0.188 3.772 3.960 0.000 0.000 0.234 61 G HA3 -0.188 3.772 3.960 0.000 0.000 0.234 61 G C -0.574 173.985 174.900 -0.569 0.000 1.521 61 G CA 0.012 44.879 45.100 -0.388 0.000 1.090 61 G HN 0.390 nan 8.290 nan 0.000 0.556 62 Y N 1.289 121.571 120.300 -0.031 0.000 2.376 62 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 62 Y C 0.448 176.298 175.900 -0.084 0.000 0.965 62 Y CA -0.360 57.711 58.100 -0.048 0.000 1.078 62 Y CB 2.402 40.826 38.460 -0.061 0.000 1.193 62 Y HN 0.352 nan 8.280 nan 0.000 0.452 63 T N 3.582 118.155 114.554 0.031 0.000 2.738 63 T HA 0.068 4.419 4.350 0.000 0.000 0.294 63 T C 1.394 176.017 174.700 -0.129 0.000 0.914 63 T CA -0.151 61.858 62.100 -0.151 0.000 1.052 63 T CB 0.503 69.275 68.868 -0.159 0.000 0.897 63 T HN 0.607 nan 8.240 nan 0.000 0.522 64 V N 7.190 127.010 119.914 -0.158 0.000 2.252 64 V HA -0.216 3.904 4.120 0.000 0.000 0.255 64 V C -0.384 175.665 176.094 -0.076 0.000 1.071 64 V CA 2.040 64.287 62.300 -0.088 0.000 1.050 64 V CB -1.305 30.477 31.823 -0.069 0.000 0.654 64 V HN 0.684 nan 8.190 nan 0.000 0.448 65 P HA -0.123 nan 4.420 nan 0.000 0.216 65 P C 1.873 179.157 177.300 -0.026 0.000 1.153 65 P CA 1.461 64.536 63.100 -0.042 0.000 0.858 65 P CB -0.080 31.607 31.700 -0.022 0.000 0.789 66 V N -0.484 119.410 119.914 -0.034 0.000 2.244 66 V HA -0.213 3.907 4.120 0.000 0.000 0.244 66 V C 2.439 178.532 176.094 -0.002 0.000 1.042 66 V CA 1.542 63.838 62.300 -0.007 0.000 1.006 66 V CB -1.257 30.570 31.823 0.008 0.000 0.641 66 V HN 0.095 nan 8.190 nan 0.000 0.446 67 L N -0.016 121.205 121.223 -0.003 0.000 2.079 67 L HA -0.257 4.084 4.340 0.000 0.000 0.210 67 L C 2.637 179.488 176.870 -0.032 0.000 1.081 67 L CA 2.183 57.008 54.840 -0.025 0.000 0.752 67 L CB -0.376 41.643 42.059 -0.067 0.000 0.896 67 L HN 0.415 nan 8.230 nan 0.000 0.433 68 K N -0.037 120.350 120.400 -0.022 0.000 2.002 68 K HA -0.255 4.065 4.320 0.000 0.000 0.209 68 K C 2.343 178.942 176.600 -0.002 0.000 1.048 68 K CA 1.372 57.653 56.287 -0.011 0.000 0.930 68 K CB -0.209 32.289 32.500 -0.005 0.000 0.714 68 K HN 0.129 nan 8.250 nan 0.000 0.438 69 R N 1.033 121.534 120.500 0.001 0.000 2.080 69 R HA -0.194 4.146 4.340 0.000 0.000 0.236 69 R C 1.949 178.261 176.300 0.019 0.000 1.137 69 R CA 2.215 58.321 56.100 0.009 0.000 0.943 69 R CB -0.306 29.995 30.300 0.002 0.000 0.846 69 R HN 0.369 nan 8.270 nan 0.000 0.431 70 E N 0.405 120.609 120.200 0.007 0.000 2.097 70 E HA -0.233 4.117 4.350 0.000 0.000 0.196 70 E C 2.153 178.766 176.600 0.021 0.000 1.000 70 E CA 1.644 58.052 56.400 0.013 0.000 0.804 70 E CB -0.143 29.557 29.700 0.000 0.000 0.740 70 E HN 0.401 nan 8.360 nan 0.000 0.454 71 L N 0.260 121.473 121.223 -0.017 0.000 2.056 71 L HA -0.154 4.186 4.340 0.000 0.000 0.207 71 L C 2.505 179.358 176.870 -0.029 0.000 1.078 71 L CA 1.132 55.938 54.840 -0.056 0.000 0.749 71 L CB -0.351 41.674 42.059 -0.056 0.000 0.901 71 L HN 0.089 nan 8.230 nan 0.000 0.433 72 R N -1.123 119.382 120.500 0.007 0.000 2.152 72 R HA -0.215 4.126 4.340 0.000 0.000 0.232 72 R C 2.149 178.467 176.300 0.030 0.000 1.117 72 R CA 1.292 57.401 56.100 0.015 0.000 0.981 72 R CB -0.501 29.809 30.300 0.016 0.000 0.870 72 R HN 0.421 nan 8.270 nan 0.000 0.451 73 H N 0.937 119.986 119.070 -0.034 0.000 2.333 73 H HA 0.031 4.588 4.556 0.000 0.000 0.302 73 H C 1.904 177.222 175.328 -0.016 0.000 1.075 73 H CA 1.572 57.605 56.048 -0.025 0.000 1.348 73 H CB -0.038 29.715 29.762 -0.015 0.000 1.393 73 H HN 0.016 nan 8.280 nan 0.000 0.509 74 I N 0.318 120.884 120.570 -0.006 0.000 2.163 74 I HA -0.268 3.902 4.170 0.000 0.000 0.243 74 I C 1.646 177.701 176.117 -0.104 0.000 1.085 74 I CA 1.285 62.533 61.300 -0.087 0.000 1.347 74 I CB -0.171 37.688 38.000 -0.234 0.000 1.044 74 I HN 0.289 nan 8.210 nan 0.000 0.408 75 L N 0.725 121.900 121.223 -0.080 0.000 2.645 75 L HA 0.133 4.473 4.340 0.000 0.000 0.235 75 L C 1.556 178.463 176.870 0.062 0.000 1.150 75 L CA 0.373 55.205 54.840 -0.014 0.000 0.911 75 L CB -0.767 41.288 42.059 -0.007 0.000 1.077 75 L HN 0.522 nan 8.230 nan 0.000 0.438 76 G N 0.548 109.346 108.800 -0.004 0.000 2.200 76 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 76 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 76 G C 0.850 175.761 174.900 0.018 0.000 0.993 76 G CA 0.404 45.510 45.100 0.011 0.000 0.701 76 G HN 0.434 nan 8.290 nan 0.000 0.524 77 L N 0.571 121.804 121.223 0.016 0.000 2.700 77 L HA 0.027 4.367 4.340 0.000 0.000 0.240 77 L C 1.597 178.392 176.870 -0.125 0.000 1.162 77 L CA 0.840 55.652 54.840 -0.046 0.000 0.874 77 L CB -0.401 41.660 42.059 0.002 0.000 1.001 77 L HN 0.510 nan 8.230 nan 0.000 0.447 78 N N 0.751 119.370 118.700 -0.135 0.000 2.758 78 N HA 0.012 4.752 4.740 0.000 0.000 0.293 78 N C 0.747 176.122 175.510 -0.226 0.000 1.273 78 N CA -0.291 52.677 53.050 -0.136 0.000 1.022 78 N CB 0.085 38.535 38.487 -0.063 0.000 1.334 78 N HN 0.497 nan 8.380 nan 0.000 0.519 79 R N -1.364 118.938 120.500 -0.331 0.000 2.390 79 R HA 0.096 4.436 4.340 0.000 0.000 0.201 79 R C -0.629 175.446 176.300 -0.376 0.000 0.908 79 R CA -0.314 55.547 56.100 -0.398 0.000 1.480 79 R CB -0.374 29.565 30.300 -0.601 0.000 1.681 79 R HN 0.029 nan 8.270 nan 0.000 0.464 80 K N 1.319 121.502 120.400 -0.361 0.000 5.946 80 K HA -0.149 4.171 4.320 0.000 0.000 0.541 80 K C -1.609 174.913 176.600 -0.130 0.000 1.298 80 K CA 0.645 56.813 56.287 -0.199 0.000 1.487 80 K CB -1.532 30.898 32.500 -0.117 0.000 1.783 80 K HN 0.322 nan 8.250 nan 0.000 0.380 81 W N 2.033 123.276 121.300 -0.095 0.000 2.215 81 W HA 0.500 5.160 4.660 0.000 0.000 0.342 81 W C 1.491 178.039 176.519 0.049 0.000 1.237 81 W CA 0.164 57.517 57.345 0.012 0.000 1.283 81 W CB 0.945 30.472 29.460 0.111 0.000 1.131 81 W HN 0.615 nan 8.180 nan 0.000 0.606 82 G N 2.021 111.002 108.800 0.302 0.000 2.325 82 G HA2 0.541 4.501 3.960 0.000 0.000 0.298 82 G HA3 0.541 4.501 3.960 0.000 0.000 0.298 82 G C -1.172 173.821 174.900 0.155 0.000 1.134 82 G CA -0.390 44.809 45.100 0.165 0.000 0.876 82 G HN 0.259 nan 8.290 nan 0.000 0.452 83 L N 1.012 122.285 121.223 0.082 0.000 2.299 83 L HA 0.835 5.175 4.340 0.000 0.000 0.268 83 L C 0.515 177.336 176.870 -0.082 0.000 1.012 83 L CA -0.642 54.216 54.840 0.030 0.000 0.816 83 L CB 1.867 43.948 42.059 0.037 0.000 1.355 83 L HN 0.893 nan 8.230 nan 0.000 0.457 84 C N -1.007 118.236 119.300 -0.095 0.000 3.253 84 C HA 0.662 5.122 4.460 0.000 0.000 0.342 84 C C -1.360 173.583 174.990 -0.079 0.000 1.306 84 C CA -1.173 57.732 59.018 -0.189 0.000 1.207 84 C CB 0.200 27.978 27.740 0.064 0.000 1.479 84 C HN 0.595 nan 8.230 nan 0.000 0.469 85 I N 2.040 122.550 120.570 -0.099 0.000 2.418 85 I HA 0.538 4.708 4.170 0.000 0.000 0.287 85 I C -0.537 175.651 176.117 0.118 0.000 1.008 85 I CA -0.646 60.676 61.300 0.037 0.000 1.104 85 I CB 1.991 40.043 38.000 0.086 0.000 1.264 85 I HN 0.601 nan 8.210 nan 0.000 0.438 86 V N 5.884 125.867 119.914 0.115 0.000 2.328 86 V HA 0.880 5.000 4.120 0.000 0.000 0.278 86 V C 0.546 176.676 176.094 0.059 0.000 1.021 86 V CA -0.141 62.234 62.300 0.126 0.000 0.838 86 V CB 0.388 32.260 31.823 0.083 0.000 0.999 86 V HN 1.092 nan 8.190 nan 0.000 0.447 90 R N -0.690 119.799 120.500 -0.019 0.000 2.055 90 R HA 0.149 4.490 4.340 0.000 0.000 0.226 90 R C 2.619 178.906 176.300 -0.022 0.000 1.135 90 R CA 1.458 57.550 56.100 -0.014 0.000 0.959 90 R CB -0.519 29.777 30.300 -0.005 0.000 0.854 90 R HN 0.281 nan 8.270 nan 0.000 0.431 91 L N 0.490 121.687 121.223 -0.042 0.000 2.017 91 L HA 0.002 4.342 4.340 0.000 0.000 0.208 91 L C 2.051 178.848 176.870 -0.121 0.000 1.073 91 L CA 2.200 56.991 54.840 -0.081 0.000 0.745 91 L CB -1.003 40.974 42.059 -0.136 0.000 0.894 91 L HN 0.217 nan 8.230 nan 0.000 0.432 92 G N -1.633 107.100 108.800 -0.112 0.000 2.418 92 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 92 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 92 G C 1.585 176.475 174.900 -0.017 0.000 1.158 92 G CA 0.840 45.889 45.100 -0.084 0.000 0.771 92 G HN 0.470 nan 8.290 nan 0.000 0.545 93 S N 0.761 116.449 115.700 -0.019 0.000 2.402 93 S HA 0.070 4.540 4.470 0.000 0.000 0.229 93 S C 2.702 177.304 174.600 0.004 0.000 1.021 93 S CA 1.050 59.238 58.200 -0.020 0.000 0.974 93 S CB -0.195 62.987 63.200 -0.030 0.000 0.800 93 S HN 0.583 nan 8.310 nan 0.000 0.484 94 A N 1.525 124.353 122.820 0.013 0.000 1.854 94 A HA 0.079 4.399 4.320 0.000 0.000 0.214 94 A C 2.045 179.690 177.584 0.102 0.000 1.192 94 A CA 0.933 52.999 52.037 0.049 0.000 0.611 94 A CB -0.756 18.269 19.000 0.041 0.000 0.832 94 A HN 0.433 nan 8.150 nan 0.000 0.442 95 L N -0.459 120.807 121.223 0.071 0.000 2.129 95 L HA -0.258 4.083 4.340 0.000 0.000 0.212 95 L C 3.050 180.116 176.870 0.327 0.000 1.087 95 L CA 1.008 55.940 54.840 0.153 0.000 0.757 95 L CB -0.540 41.529 42.059 0.017 0.000 0.896 95 L HN 0.468 nan 8.230 nan 0.000 0.434 96 A N -0.290 122.656 122.820 0.210 0.000 1.940 96 A HA -0.227 4.093 4.320 0.000 0.000 0.219 96 A C 1.853 179.549 177.584 0.187 0.000 1.176 96 A CA 2.022 54.176 52.037 0.195 0.000 0.631 96 A CB -0.381 18.625 19.000 0.011 0.000 0.814 96 A HN 0.406 nan 8.150 nan 0.000 0.446 97 D N -2.332 118.167 120.400 0.164 0.000 2.348 97 D HA 0.030 4.670 4.640 0.000 0.000 0.211 97 D C 0.055 176.491 176.300 0.226 0.000 0.998 97 D CA -0.051 54.034 54.000 0.143 0.000 0.873 97 D CB -0.227 40.617 40.800 0.074 0.000 0.925 97 D HN 0.499 nan 8.370 nan 0.000 0.524 98 Y N 4.036 124.457 120.300 0.202 0.000 2.802 98 Y HA -0.023 4.528 4.550 0.001 0.000 0.333 98 Y C -1.344 174.689 175.900 0.222 0.000 1.244 98 Y CA -1.410 56.786 58.100 0.161 0.000 1.558 98 Y CB 0.803 39.316 38.460 0.087 0.000 1.233 98 Y HN -0.069 nan 8.280 nan 0.000 0.547 99 P HA 0.095 nan 4.420 nan 0.000 0.256 99 P C 0.156 177.256 177.300 -0.334 0.000 1.335 99 P CA 0.673 63.635 63.100 -0.231 0.000 0.808 99 P CB 0.064 31.644 31.700 -0.199 0.000 1.305 100 G N -0.877 107.515 108.800 -0.679 0.000 4.959 100 G HA2 0.266 4.226 3.960 0.000 0.000 0.297 100 G HA3 0.266 4.226 3.960 0.000 0.000 0.297 100 G C -0.044 174.895 174.900 0.064 0.000 1.351 100 G CA -0.166 44.754 45.100 -0.299 0.000 1.016 100 G HN -0.012 nan 8.290 nan 0.000 0.592 101 F N 0.935 121.021 119.950 0.226 0.000 2.714 101 F HA 0.353 4.880 4.527 0.000 0.000 0.294 101 F C 1.884 177.880 175.800 0.327 0.000 1.120 101 F CA 0.799 58.991 58.000 0.320 0.000 1.398 101 F CB 0.505 39.687 39.000 0.304 0.000 1.120 101 F HN 0.492 nan 8.300 nan 0.000 0.589 102 G N 0.485 109.498 108.800 0.354 0.000 2.693 102 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 102 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 102 G C 0.482 175.502 174.900 0.200 0.000 1.354 102 G CA -0.153 45.088 45.100 0.235 0.000 0.873 102 G HN 0.128 nan 8.290 nan 0.000 0.562 103 E N -0.204 120.061 120.200 0.108 0.000 2.474 103 E HA 0.141 4.491 4.350 0.000 0.000 0.194 103 E C 2.471 179.067 176.600 -0.005 0.000 1.041 103 E CA 0.962 57.395 56.400 0.054 0.000 0.874 103 E CB 0.206 29.920 29.700 0.022 0.000 0.914 103 E HN 0.344 nan 8.360 nan 0.000 0.498 104 S N -0.238 115.424 115.700 -0.062 0.000 2.478 104 S HA 0.144 4.614 4.470 0.000 0.000 0.222 104 S C 0.281 174.618 174.600 -0.439 0.000 1.008 104 S CA 0.118 58.127 58.200 -0.320 0.000 0.928 104 S CB 0.186 63.078 63.200 -0.513 0.000 0.781 104 S HN 0.081 nan 8.310 nan 0.000 0.518 105 F N 1.748 121.857 119.950 0.265 0.000 2.445 105 F HA 0.432 4.959 4.527 0.000 0.000 0.348 105 F C 0.046 175.949 175.800 0.171 0.000 1.125 105 F CA -0.726 57.449 58.000 0.293 0.000 0.983 105 F CB 1.204 40.446 39.000 0.403 0.000 1.198 105 F HN -0.067 nan 8.300 nan 0.000 0.436 106 E N 5.092 125.423 120.200 0.217 0.000 2.145 106 E HA 0.385 4.735 4.350 0.000 0.000 0.262 106 E C -0.877 175.705 176.600 -0.031 0.000 0.883 106 E CA -0.614 55.824 56.400 0.063 0.000 0.748 106 E CB 1.134 30.865 29.700 0.051 0.000 1.140 106 E HN 0.641 nan 8.360 nan 0.000 0.417 107 L N 4.578 125.697 121.223 -0.174 0.000 2.490 107 L HA 0.113 4.453 4.340 0.000 0.000 0.274 107 L C 1.400 178.152 176.870 -0.198 0.000 1.201 107 L CA 0.591 55.275 54.840 -0.260 0.000 0.869 107 L CB 0.411 42.305 42.059 -0.275 0.000 1.123 107 L HN 0.655 nan 8.230 nan 0.000 0.484 108 R N 1.463 121.786 120.500 -0.295 0.000 2.635 108 R HA 0.236 4.577 4.340 0.000 0.000 0.241 108 R C 0.309 176.395 176.300 -0.356 0.000 0.941 108 R CA 0.019 55.999 56.100 -0.200 0.000 1.014 108 R CB 1.167 31.423 30.300 -0.073 0.000 1.517 108 R HN 0.748 nan 8.270 nan 0.000 0.594 109 G N 0.291 108.701 108.800 -0.649 0.000 2.563 109 G HA2 0.633 4.593 3.960 0.000 0.000 0.302 109 G HA3 0.633 4.593 3.960 0.000 0.000 0.302 109 G C -1.308 172.670 174.900 -1.535 0.000 1.301 109 G CA -0.390 44.185 45.100 -0.875 0.000 0.965 109 G HN -0.011 nan 8.290 nan 0.000 0.480 110 F N 0.540 119.923 119.950 -0.944 0.000 2.745 110 F HA 0.510 5.037 4.527 0.000 0.000 0.343 110 F C -0.919 174.392 175.800 -0.815 0.000 1.196 110 F CA -0.655 56.978 58.000 -0.611 0.000 1.021 110 F CB 1.868 40.670 39.000 -0.329 0.000 1.297 110 F HN 0.280 nan 8.300 nan 0.000 0.486 111 F N 1.519 121.506 119.950 0.061 0.000 2.546 111 F HA 0.669 5.196 4.527 0.000 0.000 0.320 111 F C -0.322 175.465 175.800 -0.022 0.000 1.076 111 F CA -0.862 57.141 58.000 0.004 0.000 0.928 111 F CB 1.876 40.848 39.000 -0.045 0.000 1.189 111 F HN 0.330 nan 8.300 nan 0.000 0.465 112 D N 0.184 120.651 120.400 0.112 0.000 2.653 112 D HA 0.263 4.903 4.640 0.000 0.000 0.258 112 D C -0.460 175.781 176.300 -0.098 0.000 1.252 112 D CA -0.312 53.697 54.000 0.015 0.000 0.777 112 D CB 2.769 43.587 40.800 0.031 0.000 1.339 112 D HN 0.336 nan 8.370 nan 0.000 0.422 113 V N 0.557 120.424 119.914 -0.079 0.000 2.992 113 V HA 0.004 4.124 4.120 0.000 0.000 0.250 113 V C 0.603 176.733 176.094 0.060 0.000 1.090 113 V CA 0.442 62.696 62.300 -0.078 0.000 1.101 113 V CB -0.141 31.662 31.823 -0.032 0.000 0.743 113 V HN 0.494 nan 8.190 nan 0.000 0.468 114 D N 1.843 122.269 120.400 0.045 0.000 2.451 114 D HA 0.013 4.653 4.640 0.000 0.000 0.254 114 D C -1.150 175.199 176.300 0.082 0.000 1.204 114 D CA -1.663 52.370 54.000 0.056 0.000 0.896 114 D CB 1.532 42.351 40.800 0.032 0.000 1.136 114 D HN 0.187 nan 8.370 nan 0.000 0.499 115 P HA -0.116 nan 4.420 nan 0.000 0.225 115 P C 0.564 177.897 177.300 0.054 0.000 1.148 115 P CA 0.818 63.970 63.100 0.086 0.000 0.779 115 P CB 0.400 32.136 31.700 0.061 0.000 0.780 116 E N -0.217 120.007 120.200 0.040 0.000 2.502 116 E HA 0.007 4.357 4.350 0.000 0.000 0.194 116 E C 1.508 178.120 176.600 0.020 0.000 1.062 116 E CA 0.379 56.794 56.400 0.025 0.000 0.867 116 E CB 0.031 29.741 29.700 0.017 0.000 0.888 116 E HN 0.337 nan 8.360 nan 0.000 0.510 117 K N -0.666 119.750 120.400 0.028 0.000 2.391 117 K HA 0.093 4.413 4.320 0.000 0.000 0.197 117 K C 1.685 178.297 176.600 0.021 0.000 1.087 117 K CA 0.016 56.312 56.287 0.016 0.000 1.012 117 K CB 0.799 33.307 32.500 0.014 0.000 0.925 117 K HN -0.092 nan 8.250 nan 0.000 0.547 118 V N 1.515 121.457 119.914 0.046 0.000 2.317 118 V HA -0.280 3.840 4.120 0.000 0.000 0.251 118 V C 2.248 178.361 176.094 0.032 0.000 1.065 118 V CA 2.438 64.773 62.300 0.059 0.000 1.049 118 V CB -0.906 30.972 31.823 0.092 0.000 0.651 118 V HN 0.514 nan 8.190 nan 0.000 0.450 119 G N -0.810 108.001 108.800 0.019 0.000 2.464 119 G HA2 -0.237 3.724 3.960 0.000 0.000 0.214 119 G HA3 -0.237 3.724 3.960 0.000 0.000 0.214 119 G C 0.874 175.766 174.900 -0.013 0.000 1.218 119 G CA 0.300 45.403 45.100 0.005 0.000 0.794 119 G HN 0.477 nan 8.290 nan 0.000 0.542 120 R N 1.457 121.943 120.500 -0.022 0.000 3.058 120 R HA -0.104 4.237 4.340 0.000 0.000 0.231 120 R C -2.378 173.879 176.300 -0.072 0.000 0.791 120 R CA -0.184 55.889 56.100 -0.046 0.000 1.034 120 R CB 0.094 30.363 30.300 -0.052 0.000 0.950 120 R HN 0.181 nan 8.270 nan 0.000 0.386 121 P HA 0.218 nan 4.420 nan 0.000 0.281 121 P C -0.909 176.293 177.300 -0.163 0.000 1.264 121 P CA -0.550 62.489 63.100 -0.101 0.000 0.824 121 P CB 1.412 33.071 31.700 -0.069 0.000 1.092 122 V N -1.108 118.663 119.914 -0.238 0.000 3.065 122 V HA 0.559 4.679 4.120 0.000 0.000 0.312 122 V C 1.374 177.289 176.094 -0.299 0.000 1.412 122 V CA -0.823 61.273 62.300 -0.339 0.000 1.039 122 V CB 0.968 32.406 31.823 -0.641 0.000 1.077 122 V HN 0.158 nan 8.190 nan 0.000 0.473 123 R N 1.139 121.440 120.500 -0.332 0.000 2.264 123 R HA -0.072 4.268 4.340 0.000 0.000 0.223 123 R C 2.056 178.297 176.300 -0.098 0.000 1.090 123 R CA 3.015 59.011 56.100 -0.174 0.000 0.857 123 R CB -1.583 28.640 30.300 -0.129 0.000 0.835 123 R HN 1.081 nan 8.270 nan 0.000 0.428 124 G N -2.468 106.322 108.800 -0.017 0.000 2.453 124 G HA2 0.011 3.971 3.960 0.000 0.000 0.215 124 G HA3 0.011 3.971 3.960 0.000 0.000 0.215 124 G C 0.984 175.935 174.900 0.085 0.000 1.201 124 G CA 1.204 46.385 45.100 0.135 0.000 0.784 124 G HN 0.643 nan 8.290 nan 0.000 0.545 125 G N -1.345 107.503 108.800 0.079 0.000 3.226 125 G HA2 0.484 4.444 3.960 0.000 0.000 0.175 125 G HA3 0.484 4.444 3.960 0.000 0.000 0.175 125 G C -0.707 174.163 174.900 -0.049 0.000 1.509 125 G CA 0.716 45.835 45.100 0.032 0.000 1.046 125 G HN 1.128 nan 8.290 nan 0.000 0.768 126 V N -1.018 118.901 119.914 0.007 0.000 3.114 126 V HA 0.715 4.836 4.120 0.000 0.000 0.308 126 V C -0.411 175.680 176.094 -0.006 0.000 1.168 126 V CA -1.272 61.004 62.300 -0.041 0.000 1.015 126 V CB 1.662 33.476 31.823 -0.016 0.000 1.050 126 V HN 0.560 nan 8.190 nan 0.000 0.433 127 I N 1.505 122.051 120.570 -0.039 0.000 2.638 127 I HA 0.425 4.596 4.170 0.000 0.000 0.286 127 I C 0.446 176.567 176.117 0.006 0.000 1.088 127 I CA 0.282 61.575 61.300 -0.011 0.000 1.397 127 I CB 0.792 38.784 38.000 -0.014 0.000 1.414 127 I HN 0.783 nan 8.210 nan 0.000 0.566 128 E N 2.920 123.122 120.200 0.003 0.000 2.392 128 E HA 0.310 4.660 4.350 0.000 0.000 0.269 128 E C -0.776 175.955 176.600 0.219 0.000 0.924 128 E CA -0.824 55.645 56.400 0.114 0.000 0.784 128 E CB 2.047 31.831 29.700 0.140 0.000 1.292 128 E HN 0.510 nan 8.360 nan 0.000 0.447 129 H N 0.638 119.809 119.070 0.169 0.000 2.598 129 H HA 0.072 4.628 4.556 0.000 0.000 0.371 129 H C 1.016 176.475 175.328 0.218 0.000 1.468 129 H CA 0.405 56.544 56.048 0.151 0.000 1.454 129 H CB 1.297 31.113 29.762 0.090 0.000 1.579 129 H HN 0.381 nan 8.280 nan 0.000 0.611 130 V N -0.807 118.829 119.914 -0.463 0.000 3.354 130 V HA -0.022 4.098 4.120 0.000 0.000 0.258 130 V C 1.473 177.550 176.094 -0.028 0.000 1.159 130 V CA 1.064 63.241 62.300 -0.205 0.000 1.125 130 V CB -0.044 31.605 31.823 -0.290 0.000 0.774 130 V HN 0.551 nan 8.190 nan 0.000 0.464 131 D N 2.479 123.065 120.400 0.310 0.000 2.106 131 D HA -0.126 4.514 4.640 0.000 0.000 0.191 131 D C 2.015 178.364 176.300 0.082 0.000 0.997 131 D CA 2.069 56.203 54.000 0.222 0.000 0.834 131 D CB -0.260 40.689 40.800 0.248 0.000 0.956 131 D HN 0.531 nan 8.370 nan 0.000 0.448 132 L N 0.179 121.462 121.223 0.101 0.000 2.675 132 L HA 0.061 4.401 4.340 0.000 0.000 0.238 132 L C 2.016 178.871 176.870 -0.024 0.000 1.155 132 L CA 0.373 55.246 54.840 0.054 0.000 0.881 132 L CB -1.715 40.406 42.059 0.104 0.000 1.008 132 L HN -0.042 nan 8.230 nan 0.000 0.443 133 L N 1.899 123.033 121.223 -0.149 0.000 2.051 133 L HA -0.106 4.234 4.340 0.000 0.000 0.214 133 L C -0.297 176.458 176.870 -0.191 0.000 1.076 133 L CA 2.208 56.842 54.840 -0.344 0.000 0.758 133 L CB -1.648 40.145 42.059 -0.445 0.000 0.890 133 L HN 0.230 nan 8.230 nan 0.000 0.433 134 P HA -0.104 nan 4.420 nan 0.000 0.230 134 P C 1.132 178.412 177.300 -0.033 0.000 1.158 134 P CA 0.848 63.910 63.100 -0.064 0.000 0.769 134 P CB 0.097 31.771 31.700 -0.044 0.000 0.807 135 Q N -1.443 118.345 119.800 -0.020 0.000 2.349 135 Q HA 0.133 4.473 4.340 0.000 0.000 0.209 135 Q C 1.825 177.838 176.000 0.021 0.000 0.920 135 Q CA 0.840 56.647 55.803 0.007 0.000 0.901 135 Q CB -0.206 28.546 28.738 0.023 0.000 1.021 135 Q HN 0.258 nan 8.270 nan 0.000 0.519 136 R N 0.277 120.792 120.500 0.025 0.000 2.276 136 R HA 0.125 4.465 4.340 0.000 0.000 0.196 136 R C 1.966 178.297 176.300 0.051 0.000 0.961 136 R CA 0.272 56.416 56.100 0.074 0.000 1.024 136 R CB -0.044 30.373 30.300 0.194 0.000 0.940 136 R HN 0.088 nan 8.270 nan 0.000 0.480 137 V N 0.999 120.911 119.914 -0.004 0.000 2.391 137 V HA -0.011 4.110 4.120 0.000 0.000 0.237 137 V C -1.035 175.070 176.094 0.018 0.000 1.046 137 V CA 0.646 62.946 62.300 -0.001 0.000 1.053 137 V CB -1.078 30.716 31.823 -0.048 0.000 0.704 137 V HN 0.065 nan 8.190 nan 0.000 0.475 138 P HA -0.295 nan 4.420 nan 0.000 0.239 138 P C 1.137 178.455 177.300 0.029 0.000 0.760 138 P CA 2.538 65.648 63.100 0.017 0.000 1.081 138 P CB -0.342 31.365 31.700 0.011 0.000 0.756 139 G N -2.313 106.504 108.800 0.027 0.000 3.448 139 G HA2 0.042 4.002 3.960 0.000 0.000 0.261 139 G HA3 0.042 4.002 3.960 0.000 0.000 0.261 139 G C 1.056 175.978 174.900 0.036 0.000 1.173 139 G CA -0.069 45.049 45.100 0.029 0.000 0.835 139 G HN 0.264 nan 8.290 nan 0.000 0.534 140 R N -1.020 119.507 120.500 0.045 0.000 2.350 140 R HA 0.364 4.704 4.340 0.000 0.000 0.199 140 R C -0.032 176.309 176.300 0.069 0.000 0.876 140 R CA 0.137 56.268 56.100 0.050 0.000 1.062 140 R CB 0.788 31.117 30.300 0.047 0.000 1.263 140 R HN 0.234 nan 8.270 nan 0.000 0.641 141 I N 1.052 121.666 120.570 0.074 0.000 2.466 141 I HA 0.218 4.388 4.170 0.000 0.000 0.289 141 I C -0.261 175.913 176.117 0.095 0.000 1.026 141 I CA -0.299 61.052 61.300 0.086 0.000 1.078 141 I CB 2.423 40.467 38.000 0.072 0.000 1.249 141 I HN -0.039 nan 8.210 nan 0.000 0.429 142 E N 4.325 124.609 120.200 0.139 0.000 2.453 142 E HA 0.389 4.739 4.350 0.000 0.000 0.211 142 E C -0.180 176.431 176.600 0.019 0.000 0.897 142 E CA 0.288 56.764 56.400 0.126 0.000 1.063 142 E CB 0.990 30.873 29.700 0.306 0.000 1.080 142 E HN 0.426 nan 8.360 nan 0.000 0.512 143 I N 0.794 121.371 120.570 0.013 0.000 2.530 143 I HA 0.627 4.797 4.170 0.000 0.000 0.297 143 I C -0.870 175.241 176.117 -0.009 0.000 1.011 143 I CA -1.201 60.065 61.300 -0.057 0.000 1.107 143 I CB 1.932 39.860 38.000 -0.120 0.000 1.285 143 I HN -0.067 nan 8.210 nan 0.000 0.436 144 A N 6.917 129.726 122.820 -0.019 0.000 2.393 144 A HA 0.759 5.079 4.320 0.000 0.000 0.306 144 A C -1.022 176.588 177.584 0.043 0.000 1.050 144 A CA -0.546 51.500 52.037 0.015 0.000 0.724 144 A CB 1.233 20.235 19.000 0.003 0.000 1.248 144 A HN 0.650 nan 8.150 nan 0.000 0.424 145 L N 3.050 124.326 121.223 0.088 0.000 2.272 145 L HA 0.333 4.673 4.340 0.000 0.000 0.284 145 L C -0.646 176.310 176.870 0.144 0.000 1.045 145 L CA -0.719 54.233 54.840 0.187 0.000 0.842 145 L CB 0.853 43.026 42.059 0.190 0.000 1.224 145 L HN 0.612 nan 8.230 nan 0.000 0.430 146 L N 4.635 125.963 121.223 0.176 0.000 2.315 146 L HA 0.245 4.585 4.340 0.000 0.000 0.283 146 L C 0.799 177.748 176.870 0.132 0.000 1.089 146 L CA 0.646 55.552 54.840 0.111 0.000 0.833 146 L CB 0.880 42.979 42.059 0.066 0.000 1.170 146 L HN 0.682 nan 8.230 nan 0.000 0.442 147 T N 2.362 116.928 114.554 0.020 0.000 3.584 147 T HA 0.459 4.809 4.350 0.000 0.000 0.259 147 T C -0.281 174.403 174.700 -0.026 0.000 1.009 147 T CA -0.118 61.954 62.100 -0.046 0.000 1.103 147 T CB -0.429 68.311 68.868 -0.214 0.000 1.099 147 T HN 0.385 nan 8.240 nan 0.000 0.539 148 V N -2.327 117.587 119.914 -0.000 0.000 2.881 148 V HA 0.829 4.949 4.120 0.000 0.000 0.316 148 V C -2.856 173.237 176.094 -0.002 0.000 1.070 148 V CA -3.234 59.064 62.300 -0.003 0.000 0.976 148 V CB 0.941 32.763 31.823 -0.001 0.000 1.038 148 V HN 0.069 nan 8.190 nan 0.000 0.446 149 P HA 0.036 nan 4.420 nan 0.000 0.263 149 P C 0.848 178.146 177.300 -0.004 0.000 1.168 149 P CA 0.384 63.482 63.100 -0.003 0.000 0.759 149 P CB 0.283 31.981 31.700 -0.003 0.000 0.782 150 R N 3.428 123.925 120.500 -0.005 0.000 2.170 150 R HA -0.219 4.121 4.340 0.000 0.000 0.242 150 R C 1.086 177.381 176.300 -0.009 0.000 1.145 150 R CA 1.732 57.827 56.100 -0.008 0.000 0.984 150 R CB -0.825 29.469 30.300 -0.010 0.000 0.869 150 R HN 0.489 nan 8.270 nan 0.000 0.455 151 E N 0.961 121.157 120.200 -0.007 0.000 2.265 151 E HA -0.129 4.221 4.350 0.000 0.000 0.196 151 E C 1.611 178.207 176.600 -0.007 0.000 0.996 151 E CA 1.178 57.574 56.400 -0.006 0.000 0.832 151 E CB -0.007 29.690 29.700 -0.004 0.000 0.756 151 E HN 0.600 nan 8.360 nan 0.000 0.491 152 A N 0.620 123.436 122.820 -0.007 0.000 2.382 152 A HA 0.545 4.865 4.320 0.000 0.000 0.228 152 A C 2.102 179.679 177.584 -0.011 0.000 1.217 152 A CA 0.412 52.444 52.037 -0.008 0.000 0.923 152 A CB 0.128 19.124 19.000 -0.006 0.000 0.979 152 A HN 0.213 nan 8.150 nan 0.000 0.515 153 A N -0.146 122.668 122.820 -0.010 0.000 1.903 153 A HA -0.271 4.049 4.320 0.000 0.000 0.219 153 A C 2.129 179.703 177.584 -0.017 0.000 1.191 153 A CA 1.944 53.974 52.037 -0.012 0.000 0.638 153 A CB -0.494 18.498 19.000 -0.013 0.000 0.823 153 A HN 0.447 nan 8.150 nan 0.000 0.451 154 Q N -0.781 119.008 119.800 -0.018 0.000 2.020 154 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 154 Q C 2.171 178.158 176.000 -0.022 0.000 0.982 154 Q CA 1.852 57.643 55.803 -0.021 0.000 0.838 154 Q CB -0.312 28.414 28.738 -0.019 0.000 0.899 154 Q HN 0.526 nan 8.270 nan 0.000 0.423 155 K N 0.567 120.956 120.400 -0.019 0.000 2.063 155 K HA -0.075 4.245 4.320 0.000 0.000 0.208 155 K C 1.841 178.425 176.600 -0.026 0.000 1.048 155 K CA 1.358 57.633 56.287 -0.019 0.000 0.928 155 K CB -0.632 31.860 32.500 -0.014 0.000 0.713 155 K HN 0.233 nan 8.250 nan 0.000 0.442 156 A N 0.300 123.104 122.820 -0.027 0.000 1.930 156 A HA -0.058 4.262 4.320 0.000 0.000 0.217 156 A C 2.302 179.861 177.584 -0.042 0.000 1.175 156 A CA 1.928 53.944 52.037 -0.036 0.000 0.627 156 A CB -0.795 18.189 19.000 -0.027 0.000 0.815 156 A HN 0.301 nan 8.150 nan 0.000 0.443 157 A N 0.165 122.964 122.820 -0.034 0.000 1.898 157 A HA -0.164 4.157 4.320 0.000 0.000 0.216 157 A C 1.746 179.305 177.584 -0.041 0.000 1.181 157 A CA 1.747 53.761 52.037 -0.037 0.000 0.620 157 A CB -0.560 18.421 19.000 -0.033 0.000 0.819 157 A HN 0.457 nan 8.150 nan 0.000 0.442 158 D N 0.215 120.594 120.400 -0.035 0.000 2.149 158 D HA -0.145 4.495 4.640 0.000 0.000 0.198 158 D C 1.966 178.241 176.300 -0.041 0.000 0.990 158 D CA 1.055 55.035 54.000 -0.034 0.000 0.839 158 D CB -0.325 40.459 40.800 -0.027 0.000 0.948 158 D HN 0.462 nan 8.370 nan 0.000 0.460 159 L N 0.291 121.485 121.223 -0.049 0.000 1.988 159 L HA -0.140 4.200 4.340 0.000 0.000 0.207 159 L C 2.693 179.515 176.870 -0.080 0.000 1.071 159 L CA 0.718 55.520 54.840 -0.064 0.000 0.744 159 L CB -0.543 41.469 42.059 -0.078 0.000 0.893 159 L HN 0.033 nan 8.230 nan 0.000 0.433 160 L N -0.632 120.538 121.223 -0.088 0.000 2.089 160 L HA -0.274 4.067 4.340 0.000 0.000 0.213 160 L C 2.490 179.318 176.870 -0.070 0.000 1.079 160 L CA 1.102 55.886 54.840 -0.094 0.000 0.758 160 L CB -0.562 41.451 42.059 -0.077 0.000 0.891 160 L HN 0.134 nan 8.230 nan 0.000 0.433 161 V N -0.368 119.514 119.914 -0.054 0.000 2.323 161 V HA -0.243 3.878 4.120 0.000 0.000 0.244 161 V C 2.710 178.781 176.094 -0.038 0.000 1.041 161 V CA 1.692 63.967 62.300 -0.041 0.000 1.025 161 V CB -0.756 31.047 31.823 -0.035 0.000 0.656 161 V HN 0.486 nan 8.190 nan 0.000 0.451 162 A N 0.162 122.958 122.820 -0.041 0.000 1.940 162 A HA -0.174 4.147 4.320 0.000 0.000 0.219 162 A C 2.324 179.884 177.584 -0.040 0.000 1.176 162 A CA 2.166 54.182 52.037 -0.036 0.000 0.631 162 A CB -0.757 18.221 19.000 -0.036 0.000 0.814 162 A HN 0.606 nan 8.150 nan 0.000 0.446 163 A N -1.896 120.890 122.820 -0.058 0.000 2.168 163 A HA 0.365 4.685 4.320 0.000 0.000 0.215 163 A C 1.797 179.353 177.584 -0.047 0.000 1.152 163 A CA 1.414 53.410 52.037 -0.067 0.000 0.716 163 A CB -0.927 18.005 19.000 -0.114 0.000 0.794 163 A HN 2.038 nan 8.150 nan 0.000 0.465 164 G N -0.619 108.158 108.800 -0.037 0.000 2.164 164 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 164 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 164 G C -0.062 174.830 174.900 -0.013 0.000 1.031 164 G CA -0.051 45.037 45.100 -0.020 0.000 0.730 164 G HN 1.064 nan 8.290 nan 0.000 0.501 165 I N -2.287 118.267 120.570 -0.025 0.000 2.882 165 I HA 0.736 4.906 4.170 0.000 0.000 0.286 165 I C 1.310 177.419 176.117 -0.012 0.000 1.139 165 I CA -0.843 60.447 61.300 -0.017 0.000 1.379 165 I CB 0.532 38.512 38.000 -0.034 0.000 1.410 165 I HN -0.119 nan 8.210 nan 0.000 0.594 166 K N 1.886 122.283 120.400 -0.005 0.000 2.211 166 K HA 0.414 4.734 4.320 0.000 0.000 0.201 166 K C 0.503 177.064 176.600 -0.065 0.000 1.052 166 K CA 0.682 56.963 56.287 -0.009 0.000 0.973 166 K CB 0.179 32.702 32.500 0.039 0.000 0.766 166 K HN 0.986 nan 8.250 nan 0.000 0.466 167 G N -0.632 108.109 108.800 -0.098 0.000 2.677 167 G HA2 0.615 4.576 3.960 0.000 0.000 0.291 167 G HA3 0.615 4.576 3.960 0.000 0.000 0.291 167 G C -1.560 173.276 174.900 -0.107 0.000 1.435 167 G CA -0.680 44.345 45.100 -0.125 0.000 0.826 167 G HN -0.011 nan 8.290 nan 0.000 0.491 168 I N 0.752 121.260 120.570 -0.103 0.000 2.533 168 I HA 0.350 4.520 4.170 0.000 0.000 0.290 168 I C -0.672 175.380 176.117 -0.108 0.000 1.056 168 I CA -0.688 60.563 61.300 -0.081 0.000 1.057 168 I CB 2.496 40.460 38.000 -0.061 0.000 1.240 168 I HN 0.186 nan 8.210 nan 0.000 0.423 169 L N 5.716 126.884 121.223 -0.092 0.000 2.270 169 L HA 0.353 4.693 4.340 0.000 0.000 0.286 169 L C -0.357 176.413 176.870 -0.167 0.000 1.059 169 L CA -0.309 54.426 54.840 -0.175 0.000 0.839 169 L CB 0.525 42.513 42.059 -0.119 0.000 1.221 169 L HN 0.590 nan 8.230 nan 0.000 0.431 170 N N 3.154 121.717 118.700 -0.228 0.000 2.408 170 N HA 0.132 4.873 4.740 0.000 0.000 0.257 170 N C 0.186 175.524 175.510 -0.286 0.000 1.064 170 N CA -0.012 52.946 53.050 -0.154 0.000 0.952 170 N CB 0.606 39.023 38.487 -0.117 0.000 1.093 170 N HN 0.313 nan 8.380 nan 0.000 0.490 171 F N 1.549 121.406 119.950 -0.156 0.000 2.754 171 F HA 0.374 4.901 4.527 0.000 0.000 0.297 171 F C 1.411 177.116 175.800 -0.159 0.000 1.122 171 F CA -0.211 57.663 58.000 -0.211 0.000 1.400 171 F CB -0.136 38.716 39.000 -0.248 0.000 1.117 171 F HN 0.443 nan 8.300 nan 0.000 0.587 172 A N 2.349 125.195 122.820 0.043 0.000 2.450 172 A HA 0.299 4.620 4.320 0.000 0.000 0.255 172 A C -2.042 175.524 177.584 -0.029 0.000 1.096 172 A CA -1.240 50.800 52.037 0.006 0.000 0.778 172 A CB -0.549 18.453 19.000 0.003 0.000 1.031 172 A HN -0.038 nan 8.150 nan 0.000 0.494 173 P HA 0.239 nan 4.420 nan 0.000 0.249 173 P C -0.621 176.661 177.300 -0.031 0.000 1.737 173 P CA 0.496 63.575 63.100 -0.035 0.000 1.128 173 P CB -0.082 31.604 31.700 -0.024 0.000 1.942 174 V N 3.328 123.219 119.914 -0.039 0.000 3.106 174 V HA 0.129 4.249 4.120 0.000 0.000 0.280 174 V C -1.172 174.896 176.094 -0.043 0.000 1.525 174 V CA -0.812 61.468 62.300 -0.034 0.000 0.999 174 V CB 2.720 34.527 31.823 -0.026 0.000 1.186 174 V HN -0.100 nan 8.190 nan 0.000 0.448 175 V N 6.883 126.773 119.914 -0.040 0.000 2.405 175 V HA 0.331 4.451 4.120 0.000 0.000 0.264 175 V C 0.634 176.704 176.094 -0.041 0.000 1.048 175 V CA -0.030 62.243 62.300 -0.044 0.000 0.966 175 V CB 0.853 32.652 31.823 -0.039 0.000 1.015 175 V HN 0.680 nan 8.190 nan 0.000 0.477 176 L N 3.969 125.165 121.223 -0.046 0.000 2.476 176 L HA 0.321 4.661 4.340 0.000 0.000 0.264 176 L C 0.406 177.253 176.870 -0.038 0.000 1.224 176 L CA 0.022 54.837 54.840 -0.041 0.000 0.821 176 L CB 0.490 42.521 42.059 -0.047 0.000 1.101 176 L HN 0.669 nan 8.230 nan 0.000 0.488 177 E N 1.752 121.932 120.200 -0.033 0.000 2.325 177 E HA 0.455 4.805 4.350 0.000 0.000 0.248 177 E C -1.231 175.351 176.600 -0.030 0.000 0.912 177 E CA -0.602 55.780 56.400 -0.030 0.000 0.782 177 E CB 1.205 30.889 29.700 -0.025 0.000 1.264 177 E HN 0.336 nan 8.360 nan 0.000 0.417 178 V N 1.547 121.441 119.914 -0.032 0.000 3.155 178 V HA 0.809 4.930 4.120 0.000 0.000 0.313 178 V C -2.198 173.879 176.094 -0.028 0.000 1.162 178 V CA -1.956 60.325 62.300 -0.031 0.000 1.048 178 V CB 1.206 33.007 31.823 -0.037 0.000 1.092 178 V HN 0.611 nan 8.190 nan 0.000 0.447 179 P HA 0.299 nan 4.420 nan 0.000 0.275 179 P C -0.153 177.134 177.300 -0.022 0.000 1.266 179 P CA -0.257 62.830 63.100 -0.021 0.000 0.793 179 P CB 1.030 32.719 31.700 -0.018 0.000 1.074 180 K N 0.301 120.691 120.400 -0.018 0.000 2.288 180 K HA -0.113 4.207 4.320 0.000 0.000 0.201 180 K C 1.499 178.090 176.600 -0.016 0.000 1.048 180 K CA 1.390 57.667 56.287 -0.018 0.000 0.956 180 K CB -0.308 32.184 32.500 -0.014 0.000 0.746 180 K HN 0.347 nan 8.250 nan 0.000 0.461 181 E N -0.722 119.470 120.200 -0.013 0.000 2.371 181 E HA 0.030 4.381 4.350 0.000 0.000 0.194 181 E C -0.285 176.307 176.600 -0.013 0.000 1.012 181 E CA 0.199 56.594 56.400 -0.008 0.000 0.860 181 E CB 0.315 30.013 29.700 -0.003 0.000 0.811 181 E HN -0.069 nan 8.360 nan 0.000 0.502 182 V N 1.347 121.247 119.914 -0.022 0.000 2.427 182 V HA 0.581 4.701 4.120 0.000 0.000 0.286 182 V C 0.101 176.169 176.094 -0.044 0.000 1.034 182 V CA -0.972 61.308 62.300 -0.033 0.000 0.893 182 V CB 1.311 33.113 31.823 -0.036 0.000 0.982 182 V HN 0.186 nan 8.190 nan 0.000 0.452 183 A N 4.817 127.603 122.820 -0.057 0.000 2.304 183 A HA 0.849 5.169 4.320 0.000 0.000 0.301 183 A C -0.633 176.899 177.584 -0.085 0.000 1.132 183 A CA -0.456 51.539 52.037 -0.069 0.000 0.819 183 A CB 1.226 20.178 19.000 -0.080 0.000 1.094 183 A HN 0.694 nan 8.150 nan 0.000 0.492 184 V N 1.950 121.812 119.914 -0.087 0.000 2.760 184 V HA 0.470 4.591 4.120 0.000 0.000 0.309 184 V C -0.697 175.326 176.094 -0.118 0.000 1.077 184 V CA -0.645 61.595 62.300 -0.100 0.000 0.910 184 V CB 1.935 33.707 31.823 -0.085 0.000 1.008 184 V HN 0.942 nan 8.190 nan 0.000 0.424 185 E N 3.010 123.121 120.200 -0.149 0.000 2.224 185 E HA 0.439 4.789 4.350 0.000 0.000 0.265 185 E C -1.239 175.227 176.600 -0.223 0.000 0.878 185 E CA -0.631 55.665 56.400 -0.173 0.000 0.759 185 E CB 2.077 31.664 29.700 -0.188 0.000 1.164 185 E HN 0.612 nan 8.360 nan 0.000 0.414 186 N N 1.642 120.218 118.700 -0.207 0.000 2.455 186 N HA 0.275 5.015 4.740 0.000 0.000 0.280 186 N C -0.645 174.680 175.510 -0.307 0.000 1.055 186 N CA -0.281 52.620 53.050 -0.247 0.000 0.961 186 N CB 1.864 40.248 38.487 -0.171 0.000 1.121 186 N HN 0.110 nan 8.380 nan 0.000 0.476 187 V N 2.452 122.087 119.914 -0.464 0.000 2.417 187 V HA 0.263 4.383 4.120 0.000 0.000 0.291 187 V C -0.316 175.556 176.094 -0.371 0.000 1.024 187 V CA -0.758 61.236 62.300 -0.509 0.000 0.861 187 V CB 1.666 32.871 31.823 -1.030 0.000 0.985 187 V HN 0.663 nan 8.190 nan 0.000 0.436 188 D N 4.409 124.706 120.400 -0.172 0.000 2.440 188 D HA 0.209 4.849 4.640 0.000 0.000 0.252 188 D C 0.238 176.607 176.300 0.116 0.000 1.180 188 D CA -0.568 53.392 54.000 -0.067 0.000 0.894 188 D CB 0.937 41.710 40.800 -0.045 0.000 1.111 188 D HN 0.449 nan 8.370 nan 0.000 0.544 189 F N 1.109 121.045 119.950 -0.024 0.000 2.788 189 F HA -0.041 4.486 4.527 0.001 0.000 0.300 189 F C 0.488 176.281 175.800 -0.012 0.000 1.229 189 F CA 0.092 58.085 58.000 -0.011 0.000 1.446 189 F CB 0.369 39.382 39.000 0.022 0.000 1.118 189 F HN 0.191 nan 8.300 nan 0.000 0.579 190 L N -0.735 120.583 121.223 0.158 0.000 3.193 190 L HA 0.291 4.631 4.340 0.000 0.000 0.305 190 L C 1.070 177.969 176.870 0.048 0.000 1.299 190 L CA 0.093 54.983 54.840 0.084 0.000 0.904 190 L CB 0.300 42.402 42.059 0.072 0.000 1.331 190 L HN -0.067 nan 8.230 nan 0.000 0.588 191 A N -0.295 122.550 122.820 0.042 0.000 2.030 191 A HA 0.278 4.599 4.320 0.000 0.000 0.215 191 A C 2.095 179.687 177.584 0.012 0.000 1.164 191 A CA 1.075 53.121 52.037 0.017 0.000 0.697 191 A CB -0.308 18.695 19.000 0.006 0.000 0.827 191 A HN 0.439 nan 8.150 nan 0.000 0.457 192 G N -0.360 108.449 108.800 0.015 0.000 2.598 192 G HA2 -0.008 3.952 3.960 0.000 0.000 0.215 192 G HA3 -0.008 3.952 3.960 0.000 0.000 0.215 192 G C 1.353 176.267 174.900 0.023 0.000 1.131 192 G CA 0.503 45.611 45.100 0.013 0.000 0.785 192 G HN 0.403 nan 8.290 nan 0.000 0.539 193 L N 0.413 121.651 121.223 0.025 0.000 2.079 193 L HA -0.127 4.213 4.340 0.000 0.000 0.210 193 L C 3.051 179.945 176.870 0.039 0.000 1.081 193 L CA 1.605 56.463 54.840 0.030 0.000 0.752 193 L CB -0.487 41.589 42.059 0.029 0.000 0.896 193 L HN 0.206 nan 8.230 nan 0.000 0.433 194 T N -1.306 113.270 114.554 0.037 0.000 2.851 194 T HA -0.097 4.254 4.350 0.000 0.000 0.262 194 T C 1.974 176.722 174.700 0.080 0.000 1.043 194 T CA 0.700 62.831 62.100 0.051 0.000 1.140 194 T CB -0.065 68.817 68.868 0.024 0.000 0.872 194 T HN 0.245 nan 8.240 nan 0.000 0.446 195 R N 0.241 120.774 120.500 0.055 0.000 2.159 195 R HA -0.024 4.316 4.340 0.000 0.000 0.237 195 R C 2.037 178.408 176.300 0.120 0.000 1.131 195 R CA 0.857 57.004 56.100 0.078 0.000 0.982 195 R CB -0.308 30.016 30.300 0.040 0.000 0.868 195 R HN 0.211 nan 8.270 nan 0.000 0.453 196 L N -0.226 121.047 121.223 0.082 0.000 2.102 196 L HA -0.046 4.294 4.340 0.000 0.000 0.202 196 L C 2.414 179.328 176.870 0.074 0.000 1.076 196 L CA 1.574 56.453 54.840 0.066 0.000 0.761 196 L CB -0.818 41.264 42.059 0.039 0.000 0.921 196 L HN 0.035 nan 8.230 nan 0.000 0.444 197 S N -0.810 114.939 115.700 0.082 0.000 2.359 197 S HA -0.316 4.154 4.470 0.000 0.000 0.223 197 S C 2.157 176.816 174.600 0.099 0.000 1.039 197 S CA 1.956 60.203 58.200 0.077 0.000 1.042 197 S CB -0.635 62.615 63.200 0.083 0.000 0.915 197 S HN 0.409 nan 8.310 nan 0.000 0.439 198 F N 1.894 121.845 119.950 0.003 0.000 2.293 198 F HA 0.198 4.725 4.527 0.000 0.000 0.300 198 F C 2.176 177.978 175.800 0.004 0.000 1.086 198 F CA 0.876 58.878 58.000 0.003 0.000 1.375 198 F CB -0.590 38.412 39.000 0.004 0.000 1.045 198 F HN 0.304 nan 8.300 nan 0.000 0.516 199 A N 0.624 123.496 122.820 0.086 0.000 1.897 199 A HA -0.078 4.242 4.320 0.000 0.000 0.215 199 A C 2.185 179.721 177.584 -0.080 0.000 1.181 199 A CA 1.789 53.832 52.037 0.010 0.000 0.620 199 A CB -0.959 18.083 19.000 0.069 0.000 0.821 199 A HN 0.461 nan 8.150 nan 0.000 0.443 200 I N -1.173 119.361 120.570 -0.061 0.000 2.716 200 I HA -0.073 4.097 4.170 0.000 0.000 0.259 200 I C 2.010 178.065 176.117 -0.104 0.000 1.172 200 I CA 0.462 61.724 61.300 -0.063 0.000 1.478 200 I CB -0.116 37.865 38.000 -0.032 0.000 1.104 200 I HN 0.226 nan 8.210 nan 0.000 0.439 201 L N 0.609 121.743 121.223 -0.148 0.000 2.551 201 L HA 0.074 4.415 4.340 0.000 0.000 0.228 201 L C 0.475 177.189 176.870 -0.259 0.000 1.153 201 L CA 1.455 56.191 54.840 -0.173 0.000 0.851 201 L CB -0.448 41.517 42.059 -0.156 0.000 0.959 201 L HN 0.245 nan 8.230 nan 0.000 0.451 202 N N -0.216 118.281 118.700 -0.339 0.000 2.687 202 N HA 0.236 4.976 4.740 0.000 0.000 0.275 202 N C -2.312 173.075 175.510 -0.206 0.000 1.789 202 N CA -0.674 52.172 53.050 -0.341 0.000 0.806 202 N CB 0.758 38.852 38.487 -0.656 0.000 1.256 202 N HN 0.060 nan 8.380 nan 0.000 0.500 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 203 P CB 0.000 31.668 31.700 -0.054 0.000 0.726