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 2h5s_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.715 174.600 0.192 0.000 1.055 26 S CA 0.000 58.241 58.200 0.069 0.000 1.107 26 S CB 0.000 63.217 63.200 0.027 0.000 0.593 27 P HA 0.329 nan 4.420 nan 0.000 0.293 27 P C -0.952 176.351 177.300 0.005 0.000 1.304 27 P CA -0.526 62.597 63.100 0.038 0.000 0.767 27 P CB 0.378 32.066 31.700 -0.019 0.000 1.247 28 Q N -0.181 119.514 119.800 -0.175 0.000 2.432 28 Q HA 0.051 4.392 4.340 0.001 0.000 0.264 28 Q C -1.531 174.438 176.000 -0.053 0.000 1.035 28 Q CA -1.148 54.533 55.803 -0.202 0.000 0.908 28 Q CB -0.699 27.915 28.738 -0.208 0.000 1.280 28 Q HN 0.293 nan 8.270 nan 0.000 0.455 29 P HA -0.187 nan 4.420 nan 0.000 0.216 29 P C 1.333 178.580 177.300 -0.088 0.000 1.157 29 P CA 1.361 64.452 63.100 -0.015 0.000 0.880 29 P CB 0.126 31.830 31.700 0.007 0.000 0.791 30 L N -0.884 120.279 121.223 -0.100 0.000 2.083 30 L HA -0.180 4.161 4.340 0.001 0.000 0.209 30 L C 2.453 179.180 176.870 -0.238 0.000 1.083 30 L CA 1.410 56.148 54.840 -0.169 0.000 0.752 30 L CB -0.804 41.199 42.059 -0.094 0.000 0.899 30 L HN 0.008 nan 8.230 nan 0.000 0.433 31 E N -0.270 119.834 120.200 -0.161 0.000 2.072 31 E HA -0.261 4.089 4.350 0.001 0.000 0.191 31 E C 2.063 178.568 176.600 -0.158 0.000 0.985 31 E CA 1.085 57.395 56.400 -0.150 0.000 0.801 31 E CB -0.125 29.513 29.700 -0.102 0.000 0.750 31 E HN 0.376 nan 8.360 nan 0.000 0.452 32 Q N 0.909 120.631 119.800 -0.130 0.000 2.079 32 Q HA -0.053 4.287 4.340 0.001 0.000 0.200 32 Q C 2.117 178.017 176.000 -0.167 0.000 0.974 32 Q CA 1.079 56.815 55.803 -0.112 0.000 0.840 32 Q CB -0.326 28.373 28.738 -0.065 0.000 0.898 32 Q HN 0.291 nan 8.270 nan 0.000 0.430 33 I N 0.103 120.524 120.570 -0.248 0.000 2.226 33 I HA -0.316 3.854 4.170 0.001 0.000 0.245 33 I C 2.146 177.999 176.117 -0.441 0.000 1.100 33 I CA 1.452 62.539 61.300 -0.355 0.000 1.374 33 I CB -0.253 37.434 38.000 -0.523 0.000 1.057 33 I HN 0.189 nan 8.210 nan 0.000 0.413 34 K N 0.664 120.749 120.400 -0.525 0.000 2.057 34 K HA -0.140 4.181 4.320 0.001 0.000 0.207 34 K C 2.102 178.591 176.600 -0.185 0.000 1.049 34 K CA 1.263 57.299 56.287 -0.419 0.000 0.931 34 K CB -0.217 32.063 32.500 -0.367 0.000 0.714 34 K HN 0.265 nan 8.250 nan 0.000 0.440 35 L N 0.743 121.876 121.223 -0.151 0.000 2.083 35 L HA -0.212 4.128 4.340 0.001 0.000 0.209 35 L C 2.356 179.190 176.870 -0.060 0.000 1.083 35 L CA 1.071 55.862 54.840 -0.083 0.000 0.752 35 L CB -0.347 41.669 42.059 -0.071 0.000 0.899 35 L HN 0.133 nan 8.230 nan 0.000 0.433 36 S N -0.588 115.067 115.700 -0.076 0.000 2.368 36 S HA -0.181 4.289 4.470 0.001 0.000 0.225 36 S C 1.808 176.406 174.600 -0.002 0.000 1.030 36 S CA 1.162 59.339 58.200 -0.038 0.000 0.999 36 S CB -0.176 62.996 63.200 -0.046 0.000 0.844 36 S HN 0.450 nan 8.310 nan 0.000 0.459 37 E N 0.844 121.047 120.200 0.004 0.000 2.077 37 E HA -0.120 4.231 4.350 0.001 0.000 0.193 37 E C 2.282 178.914 176.600 0.054 0.000 0.989 37 E CA 1.143 57.586 56.400 0.072 0.000 0.800 37 E CB -0.246 29.540 29.700 0.142 0.000 0.746 37 E HN 0.431 nan 8.360 nan 0.000 0.452 38 S N 0.666 116.381 115.700 0.026 0.000 2.368 38 S HA -0.217 4.254 4.470 0.001 0.000 0.225 38 S C 1.964 176.576 174.600 0.019 0.000 1.030 38 S CA 1.395 59.609 58.200 0.023 0.000 0.999 38 S CB -0.013 63.191 63.200 0.005 0.000 0.844 38 S HN 0.221 nan 8.310 nan 0.000 0.459 39 Q N -0.168 119.638 119.800 0.010 0.000 2.187 39 Q HA 0.158 4.498 4.340 0.001 0.000 0.199 39 Q C 2.093 178.104 176.000 0.019 0.000 0.957 39 Q CA 1.060 56.869 55.803 0.010 0.000 0.857 39 Q CB -0.089 28.649 28.738 0.000 0.000 0.929 39 Q HN 0.509 nan 8.270 nan 0.000 0.453 40 L N -0.616 120.624 121.223 0.028 0.000 2.446 40 L HA 0.072 4.412 4.340 0.001 0.000 0.219 40 L C 0.665 177.562 176.870 0.045 0.000 1.116 40 L CA 0.023 54.885 54.840 0.038 0.000 0.844 40 L CB 0.243 42.331 42.059 0.049 0.000 0.970 40 L HN 0.040 nan 8.230 nan 0.000 0.457 41 S N -0.445 115.284 115.700 0.049 0.000 3.476 41 S HA -0.151 4.320 4.470 0.001 0.000 0.309 41 S C 0.506 175.146 174.600 0.066 0.000 1.222 41 S CA 0.540 58.772 58.200 0.052 0.000 0.922 41 S CB -1.587 61.636 63.200 0.038 0.000 1.023 41 S HN 0.698 nan 8.310 nan 0.000 0.591 42 G N -0.282 108.570 108.800 0.087 0.000 2.788 42 G HA2 0.700 4.661 3.960 0.001 0.000 0.293 42 G HA3 0.700 4.661 3.960 0.001 0.000 0.293 42 G C -0.742 174.256 174.900 0.163 0.000 1.305 42 G CA -1.058 44.108 45.100 0.110 0.000 1.005 42 G HN 0.270 nan 8.290 nan 0.000 0.496 43 R N -0.742 119.880 120.500 0.204 0.000 2.349 43 R HA 0.531 4.872 4.340 0.001 0.000 0.299 43 R C -0.892 175.681 176.300 0.455 0.000 1.027 43 R CA -0.429 55.856 56.100 0.309 0.000 0.958 43 R CB 1.844 32.282 30.300 0.230 0.000 1.047 43 R HN 0.214 nan 8.270 nan 0.000 0.468 44 V N 1.572 121.778 119.914 0.486 0.000 2.555 44 V HA 0.605 4.726 4.120 0.001 0.000 0.302 44 V C 0.311 176.651 176.094 0.410 0.000 1.038 44 V CA -0.717 61.801 62.300 0.362 0.000 0.887 44 V CB 2.055 34.029 31.823 0.251 0.000 0.991 44 V HN 0.956 nan 8.190 nan 0.000 0.434 45 G N 4.301 113.015 108.800 -0.142 0.000 2.590 45 G HA2 0.722 4.682 3.960 0.001 0.000 0.310 45 G HA3 0.722 4.682 3.960 0.001 0.000 0.310 45 G C -1.094 173.748 174.900 -0.097 0.000 1.347 45 G CA -0.443 44.515 45.100 -0.237 0.000 0.963 45 G HN 0.499 nan 8.290 nan 0.000 0.494 46 M N 2.952 122.608 119.600 0.093 0.000 2.413 46 M HA 0.639 5.119 4.480 0.001 0.000 0.287 46 M C -2.352 173.998 176.300 0.084 0.000 1.186 46 M CA -0.794 54.543 55.300 0.061 0.000 0.927 46 M CB 2.312 34.960 32.600 0.079 0.000 1.715 46 M HN 0.554 nan 8.290 nan 0.000 0.478 47 I N 2.581 123.176 120.570 0.042 0.000 2.686 47 I HA 0.467 4.637 4.170 0.001 0.000 0.295 47 I C -1.372 174.758 176.117 0.022 0.000 1.114 47 I CA -0.161 61.164 61.300 0.043 0.000 1.038 47 I CB 2.125 40.153 38.000 0.046 0.000 1.238 47 I HN 0.840 nan 8.210 nan 0.000 0.420 48 E N 8.602 128.809 120.200 0.011 0.000 2.191 48 E HA 0.489 4.840 4.350 0.001 0.000 0.263 48 E C -1.763 174.821 176.600 -0.027 0.000 0.881 48 E CA -0.773 55.620 56.400 -0.011 0.000 0.757 48 E CB 1.688 31.362 29.700 -0.042 0.000 1.147 48 E HN 0.676 nan 8.360 nan 0.000 0.414 49 M N 4.516 124.104 119.600 -0.019 0.000 2.386 49 M HA 0.278 4.759 4.480 0.001 0.000 0.293 49 M C -1.385 174.901 176.300 -0.023 0.000 1.120 49 M CA -0.751 54.537 55.300 -0.020 0.000 0.909 49 M CB 2.012 34.613 32.600 0.003 0.000 1.661 49 M HN 0.510 nan 8.290 nan 0.000 0.452 50 D N 3.515 123.893 120.400 -0.036 0.000 2.417 50 D HA 0.016 4.657 4.640 0.001 0.000 0.250 50 D C 0.661 176.955 176.300 -0.009 0.000 1.166 50 D CA -0.032 53.951 54.000 -0.028 0.000 0.881 50 D CB 1.220 41.997 40.800 -0.037 0.000 1.164 50 D HN 0.740 nan 8.370 nan 0.000 0.467 51 L N 5.741 126.963 121.223 -0.002 0.000 2.056 51 L HA -0.077 4.263 4.340 0.001 0.000 0.207 51 L C 2.180 179.045 176.870 -0.009 0.000 1.078 51 L CA 2.212 57.049 54.840 -0.004 0.000 0.749 51 L CB -0.715 41.334 42.059 -0.016 0.000 0.901 51 L HN 0.579 nan 8.230 nan 0.000 0.433 52 A N -1.206 121.605 122.820 -0.015 0.000 1.898 52 A HA -0.146 4.175 4.320 0.001 0.000 0.216 52 A C 2.391 179.969 177.584 -0.011 0.000 1.181 52 A CA 1.933 53.961 52.037 -0.015 0.000 0.620 52 A CB -0.763 18.226 19.000 -0.018 0.000 0.819 52 A HN 0.629 nan 8.150 nan 0.000 0.442 53 S N -3.373 112.320 115.700 -0.012 0.000 2.506 53 S HA 0.420 4.890 4.470 0.001 0.000 0.219 53 S C 1.443 176.038 174.600 -0.009 0.000 1.031 53 S CA 1.157 59.351 58.200 -0.011 0.000 0.911 53 S CB 0.272 63.464 63.200 -0.014 0.000 0.812 53 S HN 1.909 nan 8.310 nan 0.000 0.497 54 G N 1.878 110.673 108.800 -0.009 0.000 2.176 54 G HA2 -0.296 3.665 3.960 0.001 0.000 0.253 54 G HA3 -0.296 3.665 3.960 0.001 0.000 0.253 54 G C 0.110 175.004 174.900 -0.010 0.000 0.979 54 G CA 0.083 45.180 45.100 -0.005 0.000 0.641 54 G HN 0.734 nan 8.290 nan 0.000 0.530 55 R N 1.352 121.841 120.500 -0.017 0.000 2.502 55 R HA 0.283 4.624 4.340 0.001 0.000 0.292 55 R C -0.391 175.893 176.300 -0.027 0.000 0.998 55 R CA 0.923 57.009 56.100 -0.023 0.000 1.056 55 R CB -0.028 30.252 30.300 -0.033 0.000 0.939 55 R HN 0.138 nan 8.270 nan 0.000 0.411 56 T N 6.604 121.146 114.554 -0.019 0.000 2.749 56 T HA 0.170 4.520 4.350 0.001 0.000 0.295 56 T C 1.005 175.689 174.700 -0.027 0.000 0.936 56 T CA -0.529 61.562 62.100 -0.016 0.000 1.060 56 T CB 1.046 69.914 68.868 -0.000 0.000 0.904 56 T HN 0.498 nan 8.240 nan 0.000 0.500 57 L N 2.757 123.953 121.223 -0.045 0.000 2.286 57 L HA 0.244 4.585 4.340 0.001 0.000 0.203 57 L C 1.173 178.022 176.870 -0.034 0.000 1.068 57 L CA 0.889 55.692 54.840 -0.062 0.000 0.811 57 L CB 0.166 42.151 42.059 -0.124 0.000 0.989 57 L HN 0.559 nan 8.230 nan 0.000 0.467 58 T N -0.159 114.386 114.554 -0.015 0.000 2.916 58 T HA 0.794 5.144 4.350 0.001 0.000 0.298 58 T C -0.944 173.789 174.700 0.056 0.000 1.031 58 T CA -0.544 61.569 62.100 0.021 0.000 0.993 58 T CB 2.119 70.995 68.868 0.014 0.000 1.045 58 T HN 0.042 nan 8.240 nan 0.000 0.454 59 A N 2.876 125.756 122.820 0.100 0.000 2.414 59 A HA 0.688 5.009 4.320 0.001 0.000 0.286 59 A C -1.712 176.008 177.584 0.226 0.000 1.073 59 A CA -0.779 51.332 52.037 0.124 0.000 0.727 59 A CB 1.352 20.396 19.000 0.073 0.000 1.215 59 A HN 0.839 nan 8.150 nan 0.000 0.430 60 W N 4.357 125.671 121.300 0.023 0.000 2.830 60 W HA 0.421 5.081 4.660 0.001 0.000 0.335 60 W C -0.148 176.415 176.519 0.074 0.000 1.043 60 W CA -0.598 56.770 57.345 0.038 0.000 1.239 60 W CB 0.937 30.413 29.460 0.027 0.000 1.378 60 W HN 0.962 nan 8.180 nan 0.000 0.456 61 R N 2.654 122.859 120.500 -0.491 0.000 3.502 61 R HA -0.250 4.090 4.340 0.001 0.000 0.266 61 R C 1.102 177.412 176.300 0.018 0.000 1.077 61 R CA 0.873 56.796 56.100 -0.295 0.000 0.718 61 R CB -1.792 28.363 30.300 -0.241 0.000 1.120 61 R HN 0.493 nan 8.270 nan 0.000 0.457 62 A N 0.257 123.086 122.820 0.014 0.000 2.121 62 A HA -0.136 4.184 4.320 0.001 0.000 0.218 62 A C 1.301 178.932 177.584 0.077 0.000 1.154 62 A CA 1.377 53.456 52.037 0.071 0.000 0.679 62 A CB 0.084 19.118 19.000 0.057 0.000 0.795 62 A HN 0.334 nan 8.150 nan 0.000 0.458 63 D N -0.131 120.293 120.400 0.039 0.000 2.395 63 D HA 0.112 4.753 4.640 0.001 0.000 0.213 63 D C -0.076 176.236 176.300 0.020 0.000 1.110 63 D CA 0.042 54.059 54.000 0.027 0.000 0.835 63 D CB 0.296 41.093 40.800 -0.005 0.000 0.965 63 D HN 0.582 nan 8.370 nan 0.000 0.505 64 E N 0.901 121.136 120.200 0.059 0.000 2.283 64 E HA 0.346 4.696 4.350 0.001 0.000 0.271 64 E C 0.188 176.785 176.600 -0.005 0.000 1.031 64 E CA -0.555 55.832 56.400 -0.021 0.000 0.868 64 E CB 1.856 31.506 29.700 -0.082 0.000 1.094 64 E HN -0.137 nan 8.360 nan 0.000 0.401 65 R N 1.511 121.894 120.500 -0.196 0.000 2.441 65 R HA 0.396 4.737 4.340 0.001 0.000 0.284 65 R C -0.822 175.184 176.300 -0.489 0.000 1.070 65 R CA 0.025 56.011 56.100 -0.191 0.000 1.047 65 R CB 0.490 30.690 30.300 -0.168 0.000 1.016 65 R HN 0.322 nan 8.270 nan 0.000 0.477 66 F N 1.996 121.836 119.950 -0.183 0.000 2.601 66 F HA 0.352 4.879 4.527 0.001 0.000 0.309 66 F C -2.132 173.475 175.800 -0.323 0.000 1.089 66 F CA -2.833 55.026 58.000 -0.236 0.000 0.940 66 F CB 1.933 40.744 39.000 -0.314 0.000 1.273 66 F HN 0.303 nan 8.300 nan 0.000 0.450 67 P HA 0.212 nan 4.420 nan 0.000 0.268 67 P C 0.478 177.705 177.300 -0.123 0.000 1.204 67 P CA 0.094 63.157 63.100 -0.062 0.000 0.768 67 P CB 0.636 32.340 31.700 0.007 0.000 0.842 68 M N 1.987 121.537 119.600 -0.083 0.000 2.254 68 M HA -0.072 4.408 4.480 0.001 0.000 0.265 68 M C 0.924 177.354 176.300 0.217 0.000 1.066 68 M CA 1.306 56.629 55.300 0.038 0.000 1.123 68 M CB -0.445 32.226 32.600 0.118 0.000 1.388 68 M HN 0.441 nan 8.290 nan 0.000 0.425 69 M N -1.529 118.166 119.600 0.158 0.000 7.319 69 M HA -0.357 4.124 4.480 0.001 0.000 0.104 69 M C 1.075 177.562 176.300 0.312 0.000 0.480 69 M CA 1.252 56.666 55.300 0.190 0.000 1.311 69 M CB -1.381 31.321 32.600 0.171 0.000 0.421 69 M HN 0.031 nan 8.290 nan 0.000 0.175 70 S N -0.151 115.695 115.700 0.243 0.000 2.547 70 S HA -0.088 4.383 4.470 0.001 0.000 0.235 70 S C 1.593 176.266 174.600 0.121 0.000 0.980 70 S CA 1.501 59.823 58.200 0.203 0.000 0.941 70 S CB -0.786 62.473 63.200 0.098 0.000 0.763 70 S HN 0.797 nan 8.310 nan 0.000 0.532 71 T N 0.454 115.124 114.554 0.194 0.000 2.977 71 T HA -0.126 4.224 4.350 0.001 0.000 0.271 71 T C 1.537 176.324 174.700 0.146 0.000 1.105 71 T CA 0.891 63.086 62.100 0.158 0.000 1.116 71 T CB -0.854 68.161 68.868 0.246 0.000 0.878 71 T HN 0.583 nan 8.240 nan 0.000 0.509 72 F N 1.853 121.853 119.950 0.084 0.000 2.333 72 F HA 0.233 4.760 4.527 0.001 0.000 0.300 72 F C 1.899 177.718 175.800 0.033 0.000 1.083 72 F CA 0.340 58.373 58.000 0.055 0.000 1.395 72 F CB -0.478 38.536 39.000 0.023 0.000 1.056 72 F HN 0.039 nan 8.300 nan 0.000 0.529 73 K N 0.828 120.715 120.400 -0.855 0.000 2.209 73 K HA -0.078 4.243 4.320 0.001 0.000 0.204 73 K C 1.999 178.391 176.600 -0.348 0.000 1.048 73 K CA 1.298 57.092 56.287 -0.821 0.000 0.940 73 K CB -0.301 31.828 32.500 -0.617 0.000 0.729 73 K HN 0.296 nan 8.250 nan 0.000 0.451 74 V N 0.463 120.283 119.914 -0.157 0.000 2.379 74 V HA -0.197 3.923 4.120 0.001 0.000 0.245 74 V C 2.129 178.236 176.094 0.022 0.000 1.044 74 V CA 1.365 63.651 62.300 -0.024 0.000 1.036 74 V CB -0.201 31.649 31.823 0.045 0.000 0.664 74 V HN 0.071 nan 8.190 nan 0.000 0.453 75 V N -0.042 119.903 119.914 0.051 0.000 2.343 75 V HA -0.231 3.890 4.120 0.001 0.000 0.247 75 V C 2.404 178.534 176.094 0.059 0.000 1.051 75 V CA 1.970 64.348 62.300 0.130 0.000 1.036 75 V CB -0.603 31.341 31.823 0.201 0.000 0.654 75 V HN 0.533 nan 8.190 nan 0.000 0.451 76 L N 0.194 121.408 121.223 -0.015 0.000 2.013 76 L HA -0.218 4.123 4.340 0.001 0.000 0.212 76 L C 2.304 179.096 176.870 -0.130 0.000 1.073 76 L CA 2.384 57.180 54.840 -0.074 0.000 0.753 76 L CB -0.947 41.016 42.059 -0.161 0.000 0.890 76 L HN 0.359 nan 8.230 nan 0.000 0.432 77 c N 0.146 118.678 118.600 -0.114 0.000 2.448 77 c HA 0.087 4.657 4.570 0.001 0.000 0.280 77 c C 2.722 176.834 174.090 0.037 0.000 1.398 77 c CA 0.296 56.592 56.329 -0.055 0.000 1.774 77 c CB -1.905 40.540 42.510 -0.108 0.000 1.888 77 c HN 0.788 nan 8.230 nan 0.000 0.519 78 G N 0.650 109.464 108.800 0.023 0.000 2.408 78 G HA2 -0.034 3.927 3.960 0.001 0.000 0.217 78 G HA3 -0.034 3.927 3.960 0.001 0.000 0.217 78 G C 1.860 176.633 174.900 -0.212 0.000 1.150 78 G CA 0.961 46.090 45.100 0.048 0.000 0.776 78 G HN 0.577 nan 8.290 nan 0.000 0.542 79 A N 0.132 122.593 122.820 -0.598 0.000 1.930 79 A HA 0.118 4.439 4.320 0.001 0.000 0.217 79 A C 2.587 179.899 177.584 -0.454 0.000 1.175 79 A CA 1.688 53.044 52.037 -1.134 0.000 0.627 79 A CB -0.536 17.821 19.000 -1.071 0.000 0.815 79 A HN 0.237 nan 8.150 nan 0.000 0.443 80 V N 0.138 119.912 119.914 -0.233 0.000 2.295 80 V HA -0.255 3.866 4.120 0.001 0.000 0.246 80 V C 2.549 178.625 176.094 -0.031 0.000 1.049 80 V CA 1.962 64.204 62.300 -0.096 0.000 1.024 80 V CB -0.760 31.037 31.823 -0.045 0.000 0.648 80 V HN 0.573 nan 8.190 nan 0.000 0.447 81 L N 0.057 121.287 121.223 0.012 0.000 2.083 81 L HA -0.150 4.190 4.340 0.001 0.000 0.209 81 L C 2.702 179.588 176.870 0.026 0.000 1.083 81 L CA 1.427 56.297 54.840 0.049 0.000 0.752 81 L CB -0.772 41.336 42.059 0.081 0.000 0.899 81 L HN 0.363 nan 8.230 nan 0.000 0.433 82 A N 0.216 123.037 122.820 0.002 0.000 1.933 82 A HA -0.211 4.110 4.320 0.001 0.000 0.218 82 A C 2.383 179.988 177.584 0.035 0.000 1.175 82 A CA 1.515 53.587 52.037 0.058 0.000 0.628 82 A CB -0.426 18.657 19.000 0.139 0.000 0.814 82 A HN 0.320 nan 8.150 nan 0.000 0.444 83 R N -0.779 119.717 120.500 -0.007 0.000 2.092 83 R HA -0.057 4.284 4.340 0.001 0.000 0.231 83 R C 2.011 178.322 176.300 0.019 0.000 1.119 83 R CA 1.340 57.444 56.100 0.007 0.000 0.970 83 R CB -0.494 29.799 30.300 -0.012 0.000 0.864 83 R HN 0.385 nan 8.270 nan 0.000 0.440 84 V N 1.545 121.471 119.914 0.020 0.000 2.295 84 V HA -0.253 3.868 4.120 0.001 0.000 0.246 84 V C 1.508 177.617 176.094 0.025 0.000 1.049 84 V CA 1.957 64.272 62.300 0.025 0.000 1.024 84 V CB -0.433 31.410 31.823 0.033 0.000 0.648 84 V HN 0.271 nan 8.190 nan 0.000 0.447 85 D N 0.625 121.042 120.400 0.028 0.000 2.149 85 D HA -0.126 4.515 4.640 0.001 0.000 0.198 85 D C 2.048 178.365 176.300 0.029 0.000 0.990 85 D CA 1.673 55.690 54.000 0.028 0.000 0.839 85 D CB -0.263 40.559 40.800 0.038 0.000 0.948 85 D HN 0.482 nan 8.370 nan 0.000 0.460 86 A N -0.473 122.367 122.820 0.034 0.000 2.206 86 A HA 0.369 4.690 4.320 0.001 0.000 0.211 86 A C 1.800 179.399 177.584 0.027 0.000 1.158 86 A CA 1.203 53.260 52.037 0.033 0.000 0.761 86 A CB -0.187 18.838 19.000 0.041 0.000 0.801 86 A HN 0.270 nan 8.150 nan 0.000 0.473 87 G N -0.758 108.057 108.800 0.024 0.000 2.141 87 G HA2 -0.217 3.743 3.960 0.001 0.000 0.242 87 G HA3 -0.217 3.743 3.960 0.001 0.000 0.242 87 G C 0.259 175.172 174.900 0.022 0.000 0.982 87 G CA 0.471 45.583 45.100 0.021 0.000 0.662 87 G HN 0.448 nan 8.290 nan 0.000 0.527 88 D N 0.050 120.464 120.400 0.023 0.000 2.349 88 D HA 0.330 4.970 4.640 0.001 0.000 0.214 88 D C 0.852 177.165 176.300 0.021 0.000 1.063 88 D CA 0.992 55.006 54.000 0.023 0.000 0.847 88 D CB 0.824 41.639 40.800 0.024 0.000 0.933 88 D HN 0.600 nan 8.370 nan 0.000 0.513 89 E N 0.037 120.249 120.200 0.021 0.000 2.423 89 E HA 0.318 4.669 4.350 0.001 0.000 0.280 89 E C -1.775 174.840 176.600 0.025 0.000 1.030 89 E CA -0.553 55.860 56.400 0.021 0.000 0.812 89 E CB 1.460 31.171 29.700 0.017 0.000 1.313 89 E HN -0.234 nan 8.360 nan 0.000 0.456 90 Q N 2.186 122.003 119.800 0.027 0.000 2.331 90 Q HA 0.430 4.770 4.340 0.001 0.000 0.272 90 Q C 0.313 176.335 176.000 0.037 0.000 1.062 90 Q CA -0.509 55.312 55.803 0.029 0.000 0.806 90 Q CB 2.029 30.781 28.738 0.025 0.000 1.312 90 Q HN 0.554 nan 8.270 nan 0.000 0.431 91 L N 1.207 122.460 121.223 0.049 0.000 2.275 91 L HA -0.165 4.175 4.340 0.001 0.000 0.215 91 L C 1.113 178.014 176.870 0.051 0.000 1.119 91 L CA 1.154 56.038 54.840 0.073 0.000 0.790 91 L CB 0.013 42.136 42.059 0.106 0.000 0.919 91 L HN 0.711 nan 8.230 nan 0.000 0.443 92 E N -0.305 119.916 120.200 0.034 0.000 2.285 92 E HA -0.068 4.282 4.350 0.001 0.000 0.194 92 E C 0.935 177.543 176.600 0.014 0.000 0.997 92 E CA 0.036 56.449 56.400 0.022 0.000 0.845 92 E CB -0.025 29.686 29.700 0.019 0.000 0.782 92 E HN 0.193 nan 8.360 nan 0.000 0.491 93 R N 1.812 122.322 120.500 0.017 0.000 2.480 93 R HA -0.028 4.313 4.340 0.001 0.000 0.303 93 R C -0.330 175.966 176.300 -0.006 0.000 0.985 93 R CA 0.054 56.163 56.100 0.014 0.000 1.051 93 R CB 0.278 30.590 30.300 0.020 0.000 0.935 93 R HN -0.235 nan 8.270 nan 0.000 0.410 94 K N 5.008 125.398 120.400 -0.016 0.000 2.258 94 K HA 0.216 4.536 4.320 0.001 0.000 0.284 94 K C -0.736 175.786 176.600 -0.129 0.000 1.051 94 K CA -0.111 56.119 56.287 -0.094 0.000 0.923 94 K CB 0.658 33.098 32.500 -0.100 0.000 1.046 94 K HN 0.498 nan 8.250 nan 0.000 0.474 95 I N 5.334 125.812 120.570 -0.153 0.000 2.354 95 I HA 0.215 4.386 4.170 0.001 0.000 0.292 95 I C -0.041 175.976 176.117 -0.166 0.000 0.989 95 I CA -0.824 60.440 61.300 -0.061 0.000 1.188 95 I CB 1.013 39.042 38.000 0.048 0.000 1.342 95 I HN 0.559 nan 8.210 nan 0.000 0.457 96 H N 6.439 125.561 119.070 0.086 0.000 2.458 96 H HA 0.449 5.005 4.556 0.001 0.000 0.330 96 H C -1.078 174.280 175.328 0.051 0.000 1.111 96 H CA -0.217 55.813 56.048 -0.029 0.000 1.245 96 H CB 1.705 31.433 29.762 -0.055 0.000 1.456 96 H HN 0.506 nan 8.280 nan 0.000 0.488 97 Y N -0.574 119.783 120.300 0.096 0.000 2.715 97 Y HA 0.659 5.209 4.550 0.001 0.000 0.331 97 Y C -0.557 175.374 175.900 0.050 0.000 1.197 97 Y CA -1.411 56.722 58.100 0.055 0.000 1.079 97 Y CB 1.214 39.689 38.460 0.025 0.000 1.298 97 Y HN 0.328 nan 8.280 nan 0.000 0.477 98 R N 0.106 120.727 120.500 0.202 0.000 2.832 98 R HA 0.301 4.642 4.340 0.001 0.000 0.271 98 R C 0.642 177.029 176.300 0.145 0.000 0.996 98 R CA -0.984 55.176 56.100 0.100 0.000 0.977 98 R CB 1.861 32.197 30.300 0.061 0.000 1.168 98 R HN 0.916 nan 8.270 nan 0.000 0.482 99 Q N 1.230 121.077 119.800 0.079 0.000 2.181 99 Q HA -0.244 4.096 4.340 0.001 0.000 0.205 99 Q C 1.682 177.718 176.000 0.059 0.000 0.980 99 Q CA 1.959 57.807 55.803 0.075 0.000 0.862 99 Q CB 0.220 28.980 28.738 0.037 0.000 0.905 99 Q HN 0.609 nan 8.270 nan 0.000 0.429 100 Q N -0.689 119.136 119.800 0.042 0.000 2.364 100 Q HA -0.167 4.173 4.340 0.001 0.000 0.207 100 Q C 0.508 176.518 176.000 0.017 0.000 0.970 100 Q CA 1.312 57.128 55.803 0.021 0.000 0.888 100 Q CB 0.094 28.838 28.738 0.010 0.000 0.951 100 Q HN 0.367 nan 8.270 nan 0.000 0.469 101 D N 1.045 121.470 120.400 0.043 0.000 2.323 101 D HA 0.104 4.744 4.640 0.001 0.000 0.209 101 D C 0.486 176.787 176.300 0.001 0.000 0.973 101 D CA 0.268 54.280 54.000 0.020 0.000 0.874 101 D CB 0.172 41.010 40.800 0.064 0.000 0.930 101 D HN 0.269 nan 8.370 nan 0.000 0.521 102 L N 1.511 122.750 121.223 0.026 0.000 2.426 102 L HA 0.147 4.488 4.340 0.001 0.000 0.271 102 L C 0.670 177.543 176.870 0.005 0.000 1.169 102 L CA -0.435 54.410 54.840 0.008 0.000 0.836 102 L CB 0.893 42.970 42.059 0.031 0.000 1.112 102 L HN -0.168 nan 8.230 nan 0.000 0.465 103 V N -1.294 118.624 119.914 0.008 0.000 3.204 103 V HA 0.456 4.577 4.120 0.001 0.000 0.316 103 V C -0.281 175.841 176.094 0.048 0.000 1.160 103 V CA -1.111 61.206 62.300 0.029 0.000 1.044 103 V CB 1.697 33.547 31.823 0.045 0.000 1.136 103 V HN 0.655 nan 8.190 nan 0.000 0.455 104 D N 0.712 121.155 120.400 0.071 0.000 2.533 104 D HA 0.105 4.745 4.640 0.001 0.000 0.236 104 D C -0.431 175.978 176.300 0.182 0.000 1.137 104 D CA 1.125 55.188 54.000 0.105 0.000 0.867 104 D CB -0.483 40.377 40.800 0.100 0.000 1.170 104 D HN 1.037 nan 8.370 nan 0.000 0.474 105 Y N 2.199 122.511 120.300 0.019 0.000 2.883 105 Y HA -0.239 4.311 4.550 0.001 0.000 0.071 105 Y C -1.017 174.890 175.900 0.012 0.000 2.067 105 Y CA 0.572 58.682 58.100 0.017 0.000 1.096 105 Y CB -1.405 37.068 38.460 0.021 0.000 1.764 105 Y HN 0.326 nan 8.280 nan 0.000 0.309 106 S N 6.769 122.246 115.700 -0.371 0.000 2.399 106 S HA 0.216 4.686 4.470 0.001 0.000 0.198 106 S C -1.317 173.095 174.600 -0.313 0.000 1.294 106 S CA -0.088 57.931 58.200 -0.302 0.000 1.237 106 S CB 1.082 64.207 63.200 -0.125 0.000 1.286 106 S HN 0.591 nan 8.310 nan 0.000 0.404 107 P HA -0.099 nan 4.420 nan 0.000 0.217 107 P C 1.146 178.357 177.300 -0.147 0.000 1.148 107 P CA 1.073 63.993 63.100 -0.299 0.000 0.828 107 P CB 0.173 31.663 31.700 -0.350 0.000 0.783 108 V N 0.646 120.487 119.914 -0.121 0.000 2.581 108 V HA -0.087 4.033 4.120 0.001 0.000 0.240 108 V C 2.955 179.105 176.094 0.093 0.000 1.054 108 V CA 1.813 64.115 62.300 0.003 0.000 1.076 108 V CB -1.340 30.489 31.823 0.010 0.000 0.748 108 V HN 0.214 nan 8.190 nan 0.000 0.474 109 S N 1.942 117.663 115.700 0.034 0.000 2.419 109 S HA -0.264 4.206 4.470 0.001 0.000 0.233 109 S C 1.795 176.509 174.600 0.190 0.000 1.016 109 S CA 1.655 59.925 58.200 0.117 0.000 0.974 109 S CB -0.623 62.503 63.200 -0.123 0.000 0.786 109 S HN 0.867 nan 8.310 nan 0.000 0.492 110 E N 1.671 121.904 120.200 0.054 0.000 2.338 110 E HA -0.100 4.250 4.350 0.001 0.000 0.197 110 E C 1.576 178.169 176.600 -0.011 0.000 1.007 110 E CA 0.769 57.196 56.400 0.044 0.000 0.849 110 E CB -0.317 29.375 29.700 -0.012 0.000 0.774 110 E HN 0.555 nan 8.360 nan 0.000 0.506 111 K N -0.012 120.332 120.400 -0.094 0.000 2.444 111 K HA 0.055 4.375 4.320 0.001 0.000 0.193 111 K C 0.361 176.648 176.600 -0.521 0.000 1.024 111 K CA 0.264 56.368 56.287 -0.304 0.000 1.077 111 K CB 0.287 32.543 32.500 -0.408 0.000 0.833 111 K HN 0.289 nan 8.250 nan 0.000 0.517 112 H N 0.241 119.344 119.070 0.055 0.000 2.505 112 H HA 0.164 4.720 4.556 0.001 0.000 0.260 112 H C 1.120 176.356 175.328 -0.153 0.000 1.168 112 H CA -0.134 55.917 56.048 0.004 0.000 0.945 112 H CB 0.339 30.140 29.762 0.065 0.000 1.800 112 H HN 0.048 nan 8.280 nan 0.000 0.586 113 L N -0.123 121.049 121.223 -0.085 0.000 2.141 113 L HA -0.079 4.261 4.340 0.001 0.000 0.209 113 L C 2.506 179.281 176.870 -0.159 0.000 1.094 113 L CA 1.242 55.961 54.840 -0.203 0.000 0.763 113 L CB -0.089 41.923 42.059 -0.079 0.000 0.908 113 L HN 0.292 nan 8.230 nan 0.000 0.437 114 A N 0.237 123.016 122.820 -0.069 0.000 1.935 114 A HA -0.141 4.179 4.320 0.001 0.000 0.214 114 A C 1.827 179.429 177.584 0.030 0.000 1.178 114 A CA 1.448 53.469 52.037 -0.026 0.000 0.640 114 A CB -0.190 18.800 19.000 -0.015 0.000 0.825 114 A HN 0.545 nan 8.150 nan 0.000 0.447 115 D N -1.894 118.544 120.400 0.063 0.000 2.407 115 D HA 0.338 4.978 4.640 0.001 0.000 0.208 115 D C 1.018 177.356 176.300 0.064 0.000 1.083 115 D CA 0.850 54.923 54.000 0.123 0.000 0.844 115 D CB -0.370 40.501 40.800 0.119 0.000 0.967 115 D HN 0.824 nan 8.370 nan 0.000 0.506 116 G N 0.495 109.248 108.800 -0.079 0.000 2.782 116 G HA2 -0.138 3.823 3.960 0.001 0.000 0.228 116 G HA3 -0.138 3.823 3.960 0.001 0.000 0.228 116 G C -0.731 174.088 174.900 -0.135 0.000 1.372 116 G CA -0.066 44.861 45.100 -0.289 0.000 0.862 116 G HN 0.254 nan 8.290 nan 0.000 0.547 117 M N 0.524 120.081 119.600 -0.073 0.000 2.501 117 M HA 0.478 4.959 4.480 0.001 0.000 0.293 117 M C 0.677 176.923 176.300 -0.091 0.000 1.192 117 M CA -0.350 54.891 55.300 -0.098 0.000 0.886 117 M CB 2.645 35.234 32.600 -0.020 0.000 1.710 117 M HN 1.130 nan 8.290 nan 0.000 0.457 118 T N -1.107 113.393 114.554 -0.090 0.000 2.828 118 T HA 0.268 4.619 4.350 0.001 0.000 0.290 118 T C 1.074 175.752 174.700 -0.036 0.000 1.019 118 T CA -0.826 61.243 62.100 -0.051 0.000 1.031 118 T CB 0.862 69.715 68.868 -0.024 0.000 1.001 118 T HN 0.415 nan 8.240 nan 0.000 0.531 119 V N 2.558 122.464 119.914 -0.014 0.000 2.332 119 V HA -0.064 4.057 4.120 0.001 0.000 0.248 119 V C 2.879 178.970 176.094 -0.004 0.000 1.055 119 V CA 2.422 64.715 62.300 -0.013 0.000 1.038 119 V CB -1.551 30.279 31.823 0.010 0.000 0.651 119 V HN 1.128 nan 8.190 nan 0.000 0.450 120 G N -0.869 107.971 108.800 0.067 0.000 2.418 120 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 120 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 120 G C 1.478 176.425 174.900 0.077 0.000 1.158 120 G CA 0.783 45.995 45.100 0.187 0.000 0.771 120 G HN 0.559 nan 8.290 nan 0.000 0.545 121 E N -0.104 120.099 120.200 0.005 0.000 2.110 121 E HA -0.025 4.326 4.350 0.001 0.000 0.193 121 E C 2.568 179.086 176.600 -0.136 0.000 0.988 121 E CA 0.379 56.746 56.400 -0.054 0.000 0.804 121 E CB -0.145 29.503 29.700 -0.087 0.000 0.745 121 E HN 0.393 nan 8.360 nan 0.000 0.458 122 L N 0.141 121.276 121.223 -0.146 0.000 2.046 122 L HA -0.224 4.117 4.340 0.001 0.000 0.208 122 L C 2.612 179.299 176.870 -0.306 0.000 1.077 122 L CA 0.756 55.483 54.840 -0.188 0.000 0.747 122 L CB -0.329 41.640 42.059 -0.150 0.000 0.896 122 L HN 0.301 nan 8.230 nan 0.000 0.432 123 c N -0.481 117.856 118.600 -0.438 0.000 2.446 123 c HA -0.125 4.446 4.570 0.001 0.000 0.277 123 c C 3.136 176.607 174.090 -1.031 0.000 1.275 123 c CA 0.702 56.535 56.329 -0.825 0.000 1.727 123 c CB -0.883 40.830 42.510 -1.328 0.000 2.010 123 c HN 0.619 nan 8.230 nan 0.000 0.486 124 A N 0.313 122.606 122.820 -0.878 0.000 1.902 124 A HA 0.012 4.332 4.320 0.001 0.000 0.217 124 A C 2.339 179.731 177.584 -0.321 0.000 1.181 124 A CA 2.160 53.840 52.037 -0.595 0.000 0.623 124 A CB -0.859 18.070 19.000 -0.118 0.000 0.818 124 A HN 0.589 nan 8.150 nan 0.000 0.443 125 A N -0.285 122.387 122.820 -0.247 0.000 1.898 125 A HA 0.218 4.538 4.320 0.001 0.000 0.216 125 A C 2.499 179.982 177.584 -0.169 0.000 1.181 125 A CA 1.942 53.884 52.037 -0.159 0.000 0.620 125 A CB -0.965 17.959 19.000 -0.128 0.000 0.819 125 A HN 1.017 nan 8.150 nan 0.000 0.442 126 A N -0.145 122.532 122.820 -0.238 0.000 1.877 126 A HA -0.050 4.270 4.320 0.001 0.000 0.216 126 A C 2.128 179.589 177.584 -0.206 0.000 1.186 126 A CA 1.605 53.512 52.037 -0.217 0.000 0.620 126 A CB -0.513 18.318 19.000 -0.281 0.000 0.822 126 A HN 0.490 nan 8.150 nan 0.000 0.443 127 I N -0.446 119.963 120.570 -0.269 0.000 2.339 127 I HA -0.136 4.035 4.170 0.001 0.000 0.245 127 I C 2.724 178.792 176.117 -0.083 0.000 1.096 127 I CA 1.690 62.883 61.300 -0.178 0.000 1.408 127 I CB -0.307 37.584 38.000 -0.182 0.000 1.092 127 I HN 0.516 nan 8.210 nan 0.000 0.423 128 T N -2.014 112.490 114.554 -0.083 0.000 3.054 128 T HA 0.063 4.413 4.350 0.001 0.000 0.259 128 T C 1.483 176.188 174.700 0.009 0.000 1.092 128 T CA 0.548 62.641 62.100 -0.012 0.000 1.121 128 T CB 0.258 69.135 68.868 0.014 0.000 0.912 128 T HN 0.050 nan 8.240 nan 0.000 0.489 129 M N 0.209 119.811 119.600 0.005 0.000 2.279 129 M HA 0.424 4.904 4.480 0.001 0.000 0.306 129 M C 1.040 177.439 176.300 0.164 0.000 0.965 129 M CA 0.052 55.392 55.300 0.067 0.000 1.038 129 M CB 0.063 32.674 32.600 0.019 0.000 1.636 129 M HN 0.365 nan 8.290 nan 0.000 0.574 130 S N 2.443 118.199 115.700 0.094 0.000 3.635 130 S HA -0.136 4.335 4.470 0.001 0.000 0.328 130 S C 0.119 174.866 174.600 0.244 0.000 1.135 130 S CA 0.489 58.773 58.200 0.139 0.000 0.942 130 S CB -1.263 62.025 63.200 0.148 0.000 0.930 130 S HN 0.646 nan 8.310 nan 0.000 0.512 131 D N 0.937 121.377 120.400 0.067 0.000 2.412 131 D HA 0.062 4.702 4.640 0.001 0.000 0.257 131 D C 1.281 177.587 176.300 0.009 0.000 1.217 131 D CA 0.020 53.987 54.000 -0.056 0.000 0.897 131 D CB 0.320 41.038 40.800 -0.136 0.000 1.132 131 D HN 0.393 nan 8.370 nan 0.000 0.493 132 N N 1.976 120.723 118.700 0.078 0.000 2.216 132 N HA -0.107 4.634 4.740 0.001 0.000 0.183 132 N C 1.623 177.165 175.510 0.054 0.000 1.017 132 N CA 0.584 53.703 53.050 0.114 0.000 0.861 132 N CB 0.018 38.611 38.487 0.177 0.000 0.986 132 N HN 0.290 nan 8.380 nan 0.000 0.428 133 S N 0.940 116.627 115.700 -0.023 0.000 2.383 133 S HA 0.015 4.485 4.470 0.001 0.000 0.227 133 S C 2.113 176.634 174.600 -0.132 0.000 1.026 133 S CA 0.887 59.041 58.200 -0.077 0.000 0.981 133 S CB -0.180 62.936 63.200 -0.140 0.000 0.818 133 S HN 0.459 nan 8.310 nan 0.000 0.472 134 A N 1.850 124.578 122.820 -0.153 0.000 1.883 134 A HA 0.033 4.354 4.320 0.001 0.000 0.217 134 A C 2.373 179.895 177.584 -0.105 0.000 1.186 134 A CA 1.795 53.729 52.037 -0.172 0.000 0.624 134 A CB -1.169 17.729 19.000 -0.169 0.000 0.822 134 A HN 0.516 nan 8.150 nan 0.000 0.444 135 A N 0.098 122.886 122.820 -0.053 0.000 1.902 135 A HA -0.215 4.106 4.320 0.001 0.000 0.217 135 A C 1.944 179.604 177.584 0.126 0.000 1.181 135 A CA 1.932 53.971 52.037 0.003 0.000 0.623 135 A CB -0.649 18.381 19.000 0.050 0.000 0.818 135 A HN 0.540 nan 8.150 nan 0.000 0.443 136 N N 0.040 118.843 118.700 0.172 0.000 2.188 136 N HA -0.064 4.676 4.740 0.001 0.000 0.184 136 N C 1.634 177.293 175.510 0.248 0.000 1.018 136 N CA 1.218 54.457 53.050 0.316 0.000 0.858 136 N CB -0.490 38.159 38.487 0.271 0.000 0.989 136 N HN 0.515 nan 8.380 nan 0.000 0.426 137 L N 0.408 121.670 121.223 0.066 0.000 2.046 137 L HA -0.113 4.227 4.340 0.001 0.000 0.208 137 L C 2.153 179.055 176.870 0.054 0.000 1.077 137 L CA 0.846 55.701 54.840 0.024 0.000 0.747 137 L CB -0.418 41.577 42.059 -0.107 0.000 0.896 137 L HN 0.126 nan 8.230 nan 0.000 0.432 138 L N -0.801 120.432 121.223 0.016 0.000 2.056 138 L HA -0.228 4.112 4.340 0.001 0.000 0.207 138 L C 2.518 179.409 176.870 0.034 0.000 1.078 138 L CA 1.039 55.877 54.840 -0.004 0.000 0.749 138 L CB -0.411 41.608 42.059 -0.068 0.000 0.901 138 L HN 0.251 nan 8.230 nan 0.000 0.433 139 L N -0.361 120.912 121.223 0.084 0.000 2.079 139 L HA -0.250 4.091 4.340 0.001 0.000 0.210 139 L C 2.829 179.737 176.870 0.063 0.000 1.081 139 L CA 1.245 56.098 54.840 0.022 0.000 0.752 139 L CB -0.515 41.499 42.059 -0.076 0.000 0.896 139 L HN 0.285 nan 8.230 nan 0.000 0.433 140 A N -0.273 122.709 122.820 0.270 0.000 1.902 140 A HA -0.237 4.083 4.320 0.001 0.000 0.217 140 A C 2.357 180.027 177.584 0.143 0.000 1.181 140 A CA 2.169 54.392 52.037 0.310 0.000 0.623 140 A CB -0.983 18.190 19.000 0.289 0.000 0.818 140 A HN 0.542 nan 8.150 nan 0.000 0.443 141 T N -1.756 112.850 114.554 0.087 0.000 2.929 141 T HA -0.049 4.301 4.350 0.001 0.000 0.271 141 T C 1.236 175.949 174.700 0.021 0.000 1.085 141 T CA 1.539 63.667 62.100 0.046 0.000 1.125 141 T CB -0.728 68.154 68.868 0.023 0.000 0.874 141 T HN 0.871 nan 8.240 nan 0.000 0.494 142 V N -2.598 117.319 119.914 0.004 0.000 3.444 142 V HA 0.738 4.858 4.120 0.001 0.000 0.308 142 V C 1.430 177.522 176.094 -0.003 0.000 1.371 142 V CA -0.100 62.187 62.300 -0.023 0.000 1.141 142 V CB -0.811 30.964 31.823 -0.081 0.000 1.037 142 V HN 0.714 nan 8.190 nan 0.000 0.433 143 G N -0.968 107.847 108.800 0.024 0.000 2.130 143 G HA2 0.233 4.194 3.960 0.001 0.000 0.216 143 G HA3 0.233 4.194 3.960 0.001 0.000 0.216 143 G C 1.094 175.996 174.900 0.004 0.000 0.999 143 G CA 0.083 45.204 45.100 0.034 0.000 0.686 143 G HN 2.275 nan 8.290 nan 0.000 0.515 144 G N -0.803 107.962 108.800 -0.058 0.000 2.752 144 G HA2 0.032 3.993 3.960 0.001 0.000 0.234 144 G HA3 0.032 3.993 3.960 0.001 0.000 0.234 144 G C -0.750 173.910 174.900 -0.400 0.000 1.367 144 G CA 0.323 45.222 45.100 -0.335 0.000 0.879 144 G HN 0.618 nan 8.290 nan 0.000 0.563 145 P HA -0.068 nan 4.420 nan 0.000 0.216 145 P C 2.278 179.460 177.300 -0.196 0.000 1.153 145 P CA 3.207 66.057 63.100 -0.417 0.000 0.858 145 P CB -0.166 31.254 31.700 -0.466 0.000 0.789 146 A N -0.392 122.350 122.820 -0.130 0.000 1.902 146 A HA -0.067 4.253 4.320 0.001 0.000 0.217 146 A C 2.487 180.057 177.584 -0.024 0.000 1.181 146 A CA 2.027 54.032 52.037 -0.053 0.000 0.623 146 A CB -1.836 17.154 19.000 -0.018 0.000 0.818 146 A HN 0.281 nan 8.150 nan 0.000 0.443 147 G N -0.385 108.399 108.800 -0.027 0.000 2.402 147 G HA2 -0.111 3.850 3.960 0.001 0.000 0.216 147 G HA3 -0.111 3.850 3.960 0.001 0.000 0.216 147 G C 1.468 176.394 174.900 0.044 0.000 1.162 147 G CA 1.165 46.272 45.100 0.012 0.000 0.777 147 G HN 0.447 nan 8.290 nan 0.000 0.539 148 L N 0.959 122.186 121.223 0.005 0.000 2.093 148 L HA 0.055 4.396 4.340 0.001 0.000 0.208 148 L C 2.878 179.825 176.870 0.128 0.000 1.085 148 L CA 2.260 57.143 54.840 0.073 0.000 0.755 148 L CB -0.839 41.234 42.059 0.024 0.000 0.904 148 L HN 0.162 nan 8.230 nan 0.000 0.435 149 T N -0.284 114.296 114.554 0.043 0.000 2.788 149 T HA -0.122 4.228 4.350 0.001 0.000 0.268 149 T C 1.901 176.632 174.700 0.050 0.000 1.044 149 T CA 1.196 63.317 62.100 0.035 0.000 1.139 149 T CB -0.431 68.430 68.868 -0.012 0.000 0.867 149 T HN 0.498 nan 8.240 nan 0.000 0.454 150 A N 1.068 123.924 122.820 0.060 0.000 1.933 150 A HA -0.010 4.311 4.320 0.001 0.000 0.218 150 A C 1.982 179.617 177.584 0.085 0.000 1.175 150 A CA 1.209 53.281 52.037 0.057 0.000 0.628 150 A CB -0.924 18.110 19.000 0.057 0.000 0.814 150 A HN 0.494 nan 8.150 nan 0.000 0.444 151 F N 0.633 120.585 119.950 0.002 0.000 2.134 151 F HA -0.156 4.372 4.527 0.001 0.000 0.299 151 F C 1.832 177.641 175.800 0.014 0.000 1.097 151 F CA 1.718 59.725 58.000 0.012 0.000 1.264 151 F CB -0.373 38.637 39.000 0.017 0.000 1.001 151 F HN 0.146 nan 8.300 nan 0.000 0.479 152 L N 0.059 121.258 121.223 -0.039 0.000 2.042 152 L HA -0.243 4.097 4.340 0.001 0.000 0.210 152 L C 2.740 179.516 176.870 -0.156 0.000 1.076 152 L CA 1.196 55.961 54.840 -0.126 0.000 0.749 152 L CB -0.647 41.424 42.059 0.020 0.000 0.893 152 L HN 0.027 nan 8.230 nan 0.000 0.432 153 R N -0.010 120.437 120.500 -0.089 0.000 2.096 153 R HA -0.157 4.183 4.340 0.001 0.000 0.235 153 R C 2.126 178.360 176.300 -0.109 0.000 1.127 153 R CA 1.223 57.278 56.100 -0.075 0.000 0.968 153 R CB -0.681 29.596 30.300 -0.038 0.000 0.861 153 R HN 0.554 nan 8.270 nan 0.000 0.440 154 Q N 0.422 120.134 119.800 -0.148 0.000 2.226 154 Q HA -0.054 4.286 4.340 0.001 0.000 0.204 154 Q C 1.803 177.676 176.000 -0.213 0.000 0.975 154 Q CA 1.139 56.849 55.803 -0.155 0.000 0.866 154 Q CB -0.048 28.610 28.738 -0.133 0.000 0.915 154 Q HN 0.493 nan 8.270 nan 0.000 0.440 155 I N -4.720 115.657 120.570 -0.322 0.000 3.904 155 I HA 0.411 4.582 4.170 0.001 0.000 0.333 155 I C 0.794 176.818 176.117 -0.155 0.000 1.361 155 I CA 0.418 61.557 61.300 -0.269 0.000 1.116 155 I CB 0.213 37.976 38.000 -0.394 0.000 1.028 155 I HN 0.132 nan 8.210 nan 0.000 0.398 156 G N 1.602 110.328 108.800 -0.123 0.000 2.141 156 G HA2 -0.273 3.687 3.960 0.001 0.000 0.242 156 G HA3 -0.273 3.687 3.960 0.001 0.000 0.242 156 G C -0.221 174.644 174.900 -0.058 0.000 0.982 156 G CA 0.285 45.341 45.100 -0.075 0.000 0.662 156 G HN 0.587 nan 8.290 nan 0.000 0.527 157 D N 0.537 120.896 120.400 -0.068 0.000 2.396 157 D HA 0.355 4.995 4.640 0.001 0.000 0.225 157 D C 0.808 177.089 176.300 -0.032 0.000 1.121 157 D CA -0.620 53.358 54.000 -0.037 0.000 0.853 157 D CB 0.111 40.896 40.800 -0.026 0.000 1.043 157 D HN 0.107 nan 8.370 nan 0.000 0.500 158 N N 2.893 121.579 118.700 -0.023 0.000 2.251 158 N HA 0.044 4.784 4.740 0.001 0.000 0.217 158 N C 0.844 176.345 175.510 -0.015 0.000 1.124 158 N CA 0.050 53.088 53.050 -0.021 0.000 0.843 158 N CB 1.465 39.940 38.487 -0.020 0.000 1.024 158 N HN 0.265 nan 8.380 nan 0.000 0.501 159 V N -0.400 119.509 119.914 -0.009 0.000 2.948 159 V HA 0.062 4.182 4.120 0.001 0.000 0.234 159 V C 0.770 176.859 176.094 -0.007 0.000 1.205 159 V CA 0.597 62.893 62.300 -0.008 0.000 1.234 159 V CB -0.025 31.799 31.823 0.000 0.000 1.020 159 V HN 0.049 nan 8.190 nan 0.000 0.491 160 T N 4.356 118.913 114.554 0.005 0.000 2.934 160 T HA 0.329 4.679 4.350 0.001 0.000 0.306 160 T C -0.045 174.654 174.700 -0.002 0.000 1.042 160 T CA 0.330 62.436 62.100 0.010 0.000 1.145 160 T CB -0.023 68.869 68.868 0.040 0.000 0.982 160 T HN 0.621 nan 8.240 nan 0.000 0.544 161 R N 1.667 122.156 120.500 -0.019 0.000 2.584 161 R HA 0.699 5.039 4.340 0.001 0.000 0.276 161 R C -1.977 174.279 176.300 -0.073 0.000 1.046 161 R CA -1.116 54.961 56.100 -0.038 0.000 0.906 161 R CB 0.991 31.264 30.300 -0.044 0.000 1.215 161 R HN 0.411 nan 8.270 nan 0.000 0.449 162 L N 2.019 123.181 121.223 -0.102 0.000 2.322 162 L HA 0.453 4.794 4.340 0.001 0.000 0.281 162 L C -0.795 175.960 176.870 -0.192 0.000 1.014 162 L CA 0.177 54.899 54.840 -0.196 0.000 0.815 162 L CB 2.003 43.899 42.059 -0.272 0.000 1.247 162 L HN 0.866 nan 8.230 nan 0.000 0.421 163 D N 2.042 122.323 120.400 -0.198 0.000 2.457 163 D HA 0.249 4.890 4.640 0.001 0.000 0.254 163 D C 0.029 176.236 176.300 -0.155 0.000 1.097 163 D CA 0.132 54.044 54.000 -0.146 0.000 0.870 163 D CB 0.568 41.315 40.800 -0.089 0.000 1.253 163 D HN 0.372 nan 8.370 nan 0.000 0.500 164 R N -0.733 119.647 120.500 -0.199 0.000 2.950 164 R HA 0.571 4.911 4.340 0.001 0.000 0.253 164 R C -1.181 174.974 176.300 -0.242 0.000 1.168 164 R CA -0.898 55.138 56.100 -0.107 0.000 1.014 164 R CB 1.289 31.584 30.300 -0.009 0.000 1.228 164 R HN -0.072 nan 8.270 nan 0.000 0.487 165 W N 0.241 121.482 121.300 -0.097 0.000 2.481 165 W HA 0.338 4.998 4.660 0.001 0.000 0.369 165 W C 0.269 176.756 176.519 -0.053 0.000 1.235 165 W CA -0.495 56.803 57.345 -0.077 0.000 1.344 165 W CB 0.386 29.829 29.460 -0.028 0.000 1.360 165 W HN 0.125 nan 8.180 nan 0.000 0.658 166 E N 0.589 120.956 120.200 0.277 0.000 2.373 166 E HA 0.063 4.414 4.350 0.001 0.000 0.267 166 E C 0.907 177.608 176.600 0.169 0.000 1.032 166 E CA 0.372 56.892 56.400 0.200 0.000 0.889 166 E CB 1.126 30.965 29.700 0.231 0.000 0.984 166 E HN 0.526 nan 8.360 nan 0.000 0.425 167 T N -0.934 113.692 114.554 0.119 0.000 3.105 167 T HA 0.108 4.458 4.350 0.001 0.000 0.253 167 T C 0.856 175.600 174.700 0.074 0.000 1.047 167 T CA -0.177 61.985 62.100 0.104 0.000 0.944 167 T CB 0.134 69.058 68.868 0.092 0.000 1.016 167 T HN 0.147 nan 8.240 nan 0.000 0.544 168 E N 1.908 122.151 120.200 0.072 0.000 2.265 168 E HA 0.000 4.351 4.350 0.001 0.000 0.196 168 E C 1.817 178.430 176.600 0.022 0.000 0.996 168 E CA 0.842 57.270 56.400 0.048 0.000 0.832 168 E CB -0.666 29.067 29.700 0.056 0.000 0.756 168 E HN 0.713 nan 8.360 nan 0.000 0.491 169 L N -0.777 120.447 121.223 0.002 0.000 2.450 169 L HA -0.007 4.334 4.340 0.001 0.000 0.224 169 L C 0.932 177.786 176.870 -0.027 0.000 1.149 169 L CA 1.429 56.235 54.840 -0.056 0.000 0.816 169 L CB -0.310 41.643 42.059 -0.177 0.000 0.932 169 L HN -0.029 nan 8.230 nan 0.000 0.449 170 N N 0.393 119.101 118.700 0.014 0.000 2.268 170 N HA -0.048 4.693 4.740 0.001 0.000 0.204 170 N C 1.283 176.808 175.510 0.025 0.000 1.124 170 N CA 0.353 53.422 53.050 0.032 0.000 0.838 170 N CB 0.267 38.785 38.487 0.051 0.000 0.994 170 N HN 0.647 nan 8.380 nan 0.000 0.489 171 E N 1.454 121.662 120.200 0.013 0.000 2.153 171 E HA -0.061 4.289 4.350 0.001 0.000 0.194 171 E C 0.286 176.891 176.600 0.008 0.000 0.988 171 E CA 0.599 57.005 56.400 0.011 0.000 0.811 171 E CB 0.010 29.713 29.700 0.006 0.000 0.746 171 E HN 0.245 nan 8.360 nan 0.000 0.466 172 A N 0.354 123.176 122.820 0.003 0.000 2.560 172 A HA -0.199 4.122 4.320 0.001 0.000 0.299 172 A C 0.084 177.664 177.584 -0.007 0.000 1.484 172 A CA 0.497 52.534 52.037 0.000 0.000 0.749 172 A CB -2.384 16.629 19.000 0.022 0.000 1.072 172 A HN 0.333 nan 8.150 nan 0.000 0.426 173 L N -0.087 121.127 121.223 -0.014 0.000 2.456 173 L HA 0.277 4.618 4.340 0.001 0.000 0.272 173 L C -1.686 175.168 176.870 -0.028 0.000 1.189 173 L CA -1.765 53.066 54.840 -0.016 0.000 0.846 173 L CB 0.256 42.305 42.059 -0.017 0.000 1.111 173 L HN 0.202 nan 8.230 nan 0.000 0.475 174 P HA 0.031 nan 4.420 nan 0.000 0.264 174 P C 0.685 177.958 177.300 -0.046 0.000 1.193 174 P CA 0.579 63.657 63.100 -0.037 0.000 0.763 174 P CB 0.723 32.407 31.700 -0.026 0.000 0.810 175 G N 1.885 110.645 108.800 -0.066 0.000 2.175 175 G HA2 -0.249 3.711 3.960 0.001 0.000 0.265 175 G HA3 -0.249 3.711 3.960 0.001 0.000 0.265 175 G C 0.118 174.980 174.900 -0.063 0.000 0.979 175 G CA 0.069 45.128 45.100 -0.068 0.000 0.663 175 G HN 0.636 nan 8.290 nan 0.000 0.533 176 D N 0.253 120.617 120.400 -0.060 0.000 2.295 176 D HA 0.645 5.286 4.640 0.001 0.000 0.248 176 D C 1.269 177.530 176.300 -0.065 0.000 1.154 176 D CA 0.320 54.289 54.000 -0.052 0.000 0.857 176 D CB 0.942 41.716 40.800 -0.042 0.000 1.117 176 D HN 0.317 nan 8.370 nan 0.000 0.468 177 A N 5.037 127.821 122.820 -0.061 0.000 2.169 177 A HA 0.014 4.334 4.320 0.001 0.000 0.212 177 A C 1.179 178.725 177.584 -0.064 0.000 1.153 177 A CA 0.213 52.210 52.037 -0.067 0.000 0.756 177 A CB -0.025 18.939 19.000 -0.058 0.000 0.813 177 A HN 0.544 nan 8.150 nan 0.000 0.471 178 R N 1.155 121.620 120.500 -0.059 0.000 2.623 178 R HA 0.144 4.484 4.340 0.001 0.000 0.271 178 R C -0.479 175.774 176.300 -0.077 0.000 1.043 178 R CA 0.372 56.434 56.100 -0.064 0.000 1.083 178 R CB 0.048 30.315 30.300 -0.055 0.000 0.974 178 R HN 0.362 nan 8.270 nan 0.000 0.436 179 D N 0.310 120.653 120.400 -0.096 0.000 2.723 179 D HA -0.157 4.484 4.640 0.001 0.000 0.236 179 D C -0.210 176.036 176.300 -0.091 0.000 1.138 179 D CA 1.690 55.620 54.000 -0.117 0.000 0.676 179 D CB -1.109 39.611 40.800 -0.133 0.000 1.069 179 D HN 0.738 nan 8.370 nan 0.000 0.430 180 T N -3.856 110.650 114.554 -0.081 0.000 2.930 180 T HA 0.729 5.080 4.350 0.001 0.000 0.290 180 T C 0.094 174.753 174.700 -0.068 0.000 1.052 180 T CA -0.508 61.539 62.100 -0.087 0.000 1.017 180 T CB 3.409 72.223 68.868 -0.090 0.000 1.137 180 T HN 0.042 nan 8.240 nan 0.000 0.511 181 T N -0.085 114.415 114.554 -0.089 0.000 2.696 181 T HA 0.779 5.130 4.350 0.001 0.000 0.291 181 T C -1.024 173.676 174.700 0.001 0.000 1.095 181 T CA -0.265 61.815 62.100 -0.034 0.000 1.026 181 T CB 1.473 70.339 68.868 -0.004 0.000 1.390 181 T HN 1.230 nan 8.240 nan 0.000 0.513 182 T N -0.182 114.413 114.554 0.068 0.000 2.907 182 T HA 0.594 4.944 4.350 0.001 0.000 0.292 182 T C -2.294 172.513 174.700 0.178 0.000 1.043 182 T CA -1.775 60.413 62.100 0.147 0.000 1.003 182 T CB 1.492 70.423 68.868 0.104 0.000 1.084 182 T HN 0.264 nan 8.240 nan 0.000 0.483 183 P HA -0.057 nan 4.420 nan 0.000 0.215 183 P C 1.655 179.032 177.300 0.128 0.000 1.153 183 P CA 1.655 64.868 63.100 0.188 0.000 0.853 183 P CB -0.196 31.575 31.700 0.118 0.000 0.788 184 A N -0.863 122.017 122.820 0.099 0.000 1.898 184 A HA -0.157 4.164 4.320 0.001 0.000 0.216 184 A C 2.328 179.951 177.584 0.065 0.000 1.181 184 A CA 2.129 54.207 52.037 0.068 0.000 0.620 184 A CB -1.464 17.566 19.000 0.050 0.000 0.819 184 A HN 0.124 nan 8.150 nan 0.000 0.442 185 S N -0.872 114.870 115.700 0.071 0.000 2.355 185 S HA -0.162 4.309 4.470 0.001 0.000 0.222 185 S C 2.005 176.652 174.600 0.078 0.000 1.031 185 S CA 1.803 60.039 58.200 0.060 0.000 0.993 185 S CB -0.346 62.885 63.200 0.052 0.000 0.859 185 S HN 0.560 nan 8.310 nan 0.000 0.453 186 M N 2.460 122.130 119.600 0.117 0.000 2.117 186 M HA 0.060 4.541 4.480 0.001 0.000 0.262 186 M C 1.987 178.354 176.300 0.110 0.000 1.065 186 M CA 1.439 56.824 55.300 0.143 0.000 1.114 186 M CB -0.983 31.762 32.600 0.241 0.000 1.361 186 M HN 0.241 nan 8.290 nan 0.000 0.408 187 A N -0.251 122.625 122.820 0.094 0.000 1.877 187 A HA 0.037 4.358 4.320 0.001 0.000 0.216 187 A C 2.390 180.006 177.584 0.054 0.000 1.186 187 A CA 2.196 54.273 52.037 0.066 0.000 0.620 187 A CB -1.493 17.539 19.000 0.053 0.000 0.822 187 A HN 0.641 nan 8.150 nan 0.000 0.443 188 A N -1.259 121.590 122.820 0.048 0.000 1.902 188 A HA -0.085 4.235 4.320 0.001 0.000 0.217 188 A C 2.311 179.916 177.584 0.035 0.000 1.181 188 A CA 2.311 54.367 52.037 0.033 0.000 0.623 188 A CB -1.235 17.779 19.000 0.024 0.000 0.818 188 A HN 0.425 nan 8.150 nan 0.000 0.443 189 T N 0.345 114.927 114.554 0.047 0.000 2.777 189 T HA -0.066 4.284 4.350 0.001 0.000 0.266 189 T C 1.808 176.550 174.700 0.071 0.000 1.040 189 T CA 1.485 63.616 62.100 0.052 0.000 1.141 189 T CB -0.375 68.533 68.868 0.067 0.000 0.868 189 T HN 0.365 nan 8.240 nan 0.000 0.444 190 L N 0.495 121.766 121.223 0.080 0.000 2.046 190 L HA -0.067 4.273 4.340 0.001 0.000 0.208 190 L C 2.786 179.696 176.870 0.066 0.000 1.077 190 L CA 1.384 56.274 54.840 0.083 0.000 0.747 190 L CB -0.451 41.657 42.059 0.082 0.000 0.896 190 L HN 0.138 nan 8.230 nan 0.000 0.432 191 R N 0.521 121.051 120.500 0.050 0.000 2.081 191 R HA -0.186 4.154 4.340 0.001 0.000 0.235 191 R C 2.289 178.609 176.300 0.034 0.000 1.131 191 R CA 1.476 57.598 56.100 0.036 0.000 0.960 191 R CB -0.009 30.306 30.300 0.025 0.000 0.856 191 R HN 0.262 nan 8.270 nan 0.000 0.436 192 K N 0.194 120.614 120.400 0.033 0.000 2.057 192 K HA -0.126 4.194 4.320 0.001 0.000 0.207 192 K C 2.094 178.722 176.600 0.047 0.000 1.049 192 K CA 1.539 57.842 56.287 0.027 0.000 0.931 192 K CB -0.128 32.377 32.500 0.009 0.000 0.714 192 K HN 0.213 nan 8.250 nan 0.000 0.440 193 L N 0.611 121.878 121.223 0.074 0.000 2.093 193 L HA -0.149 4.191 4.340 0.001 0.000 0.208 193 L C 2.170 179.087 176.870 0.078 0.000 1.085 193 L CA 0.978 55.880 54.840 0.104 0.000 0.755 193 L CB -0.260 41.885 42.059 0.143 0.000 0.904 193 L HN 0.167 nan 8.230 nan 0.000 0.435 194 L N -1.099 120.161 121.223 0.062 0.000 2.270 194 L HA -0.034 4.307 4.340 0.001 0.000 0.210 194 L C 2.094 178.980 176.870 0.027 0.000 1.104 194 L CA 1.399 56.266 54.840 0.045 0.000 0.804 194 L CB -0.261 41.826 42.059 0.045 0.000 0.937 194 L HN 0.419 nan 8.230 nan 0.000 0.450 195 T N -6.477 108.091 114.554 0.024 0.000 3.046 195 T HA 0.008 4.358 4.350 0.001 0.000 0.270 195 T C 1.514 176.220 174.700 0.011 0.000 0.920 195 T CA 0.398 62.505 62.100 0.012 0.000 0.874 195 T CB -0.005 68.867 68.868 0.006 0.000 1.214 195 T HN 0.148 nan 8.240 nan 0.000 0.536 196 S N 1.424 117.134 115.700 0.016 0.000 2.603 196 S HA 0.078 4.548 4.470 0.001 0.000 0.220 196 S C 1.109 175.716 174.600 0.011 0.000 0.967 196 S CA 0.414 58.621 58.200 0.011 0.000 0.920 196 S CB -0.673 62.532 63.200 0.009 0.000 0.773 196 S HN 0.621 nan 8.310 nan 0.000 0.529 197 Q N -0.803 119.006 119.800 0.015 0.000 2.424 197 Q HA -0.227 4.113 4.340 0.001 0.000 0.234 197 Q C 1.150 177.163 176.000 0.022 0.000 0.748 197 Q CA 1.036 56.849 55.803 0.015 0.000 1.286 197 Q CB -1.526 27.218 28.738 0.009 0.000 1.494 197 Q HN 0.623 nan 8.270 nan 0.000 0.683 198 R N 0.120 120.638 120.500 0.030 0.000 2.090 198 R HA 0.077 4.418 4.340 0.001 0.000 0.228 198 R C 0.914 177.251 176.300 0.061 0.000 1.110 198 R CA 0.828 56.952 56.100 0.040 0.000 0.973 198 R CB 0.142 30.465 30.300 0.038 0.000 0.869 198 R HN 0.196 nan 8.270 nan 0.000 0.440 199 L N 0.985 122.246 121.223 0.064 0.000 2.379 199 L HA 0.180 4.520 4.340 0.001 0.000 0.269 199 L C 0.688 177.578 176.870 0.034 0.000 1.084 199 L CA -0.686 54.192 54.840 0.063 0.000 0.802 199 L CB 1.559 43.660 42.059 0.070 0.000 1.175 199 L HN 0.171 nan 8.230 nan 0.000 0.448 200 S N 0.964 116.678 115.700 0.024 0.000 2.596 200 S HA 0.167 4.638 4.470 0.001 0.000 0.260 200 S C 1.110 175.709 174.600 -0.002 0.000 1.336 200 S CA -0.050 58.156 58.200 0.009 0.000 0.993 200 S CB 1.222 64.424 63.200 0.005 0.000 0.923 200 S HN 0.713 nan 8.310 nan 0.000 0.567 201 A N 1.374 124.190 122.820 -0.008 0.000 1.883 201 A HA -0.125 4.196 4.320 0.001 0.000 0.217 201 A C 2.337 179.902 177.584 -0.031 0.000 1.186 201 A CA 1.732 53.760 52.037 -0.016 0.000 0.624 201 A CB -0.922 18.069 19.000 -0.015 0.000 0.822 201 A HN 0.931 nan 8.150 nan 0.000 0.444 202 R N -0.468 120.011 120.500 -0.036 0.000 2.096 202 R HA -0.094 4.246 4.340 0.001 0.000 0.235 202 R C 2.368 178.616 176.300 -0.086 0.000 1.127 202 R CA 1.669 57.734 56.100 -0.059 0.000 0.968 202 R CB -0.257 30.013 30.300 -0.051 0.000 0.861 202 R HN 0.505 nan 8.270 nan 0.000 0.440 203 S N 0.560 116.224 115.700 -0.062 0.000 2.368 203 S HA -0.139 4.331 4.470 0.001 0.000 0.224 203 S C 1.771 176.327 174.600 -0.073 0.000 1.029 203 S CA 1.068 59.226 58.200 -0.071 0.000 0.988 203 S CB -0.077 63.114 63.200 -0.015 0.000 0.838 203 S HN 0.426 nan 8.310 nan 0.000 0.462 204 Q N 0.584 120.362 119.800 -0.038 0.000 2.084 204 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 204 Q C 2.379 178.346 176.000 -0.054 0.000 0.978 204 Q CA 1.189 56.978 55.803 -0.023 0.000 0.844 204 Q CB -0.164 28.571 28.738 -0.006 0.000 0.898 204 Q HN 0.446 nan 8.270 nan 0.000 0.426 205 R N 0.143 120.596 120.500 -0.078 0.000 2.092 205 R HA -0.174 4.166 4.340 0.001 0.000 0.231 205 R C 2.294 178.485 176.300 -0.182 0.000 1.119 205 R CA 1.375 57.417 56.100 -0.095 0.000 0.970 205 R CB -0.136 30.114 30.300 -0.083 0.000 0.864 205 R HN 0.162 nan 8.270 nan 0.000 0.440 206 Q N 1.012 120.641 119.800 -0.286 0.000 2.079 206 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 206 Q C 1.896 177.493 176.000 -0.670 0.000 0.974 206 Q CA 1.335 56.783 55.803 -0.591 0.000 0.840 206 Q CB -0.248 28.062 28.738 -0.713 0.000 0.898 206 Q HN 0.232 nan 8.270 nan 0.000 0.430 207 L N -0.114 120.922 121.223 -0.312 0.000 2.046 207 L HA -0.091 4.250 4.340 0.001 0.000 0.208 207 L C 2.093 179.000 176.870 0.060 0.000 1.077 207 L CA 1.664 56.507 54.840 0.006 0.000 0.747 207 L CB -0.925 41.192 42.059 0.097 0.000 0.896 207 L HN 0.486 nan 8.230 nan 0.000 0.432 208 L N -0.624 120.601 121.223 0.004 0.000 2.017 208 L HA -0.230 4.111 4.340 0.001 0.000 0.208 208 L C 2.520 179.424 176.870 0.057 0.000 1.073 208 L CA 2.099 56.974 54.840 0.058 0.000 0.745 208 L CB -0.926 41.161 42.059 0.047 0.000 0.894 208 L HN 0.451 nan 8.230 nan 0.000 0.432 209 Q N -1.081 118.692 119.800 -0.045 0.000 2.124 209 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 209 Q C 1.949 177.983 176.000 0.056 0.000 0.977 209 Q CA 2.030 57.807 55.803 -0.043 0.000 0.850 209 Q CB -0.492 28.158 28.738 -0.146 0.000 0.901 209 Q HN 0.611 nan 8.270 nan 0.000 0.429 210 W N -0.033 121.275 121.300 0.012 0.000 2.338 210 W HA -0.128 4.533 4.660 0.001 0.000 0.304 210 W C 2.017 178.538 176.519 0.004 0.000 1.212 210 W CA 0.980 58.325 57.345 0.001 0.000 1.264 210 W CB -0.846 28.609 29.460 -0.008 0.000 1.142 210 W HN 0.330 nan 8.180 nan 0.000 0.512 211 M N -0.599 119.146 119.600 0.242 0.000 2.175 211 M HA -0.171 4.309 4.480 0.001 0.000 0.264 211 M C 1.921 178.282 176.300 0.101 0.000 1.063 211 M CA 1.172 56.563 55.300 0.152 0.000 1.119 211 M CB -0.933 31.756 32.600 0.147 0.000 1.377 211 M HN -0.301 nan 8.290 nan 0.000 0.415 212 V N 0.374 120.339 119.914 0.086 0.000 2.490 212 V HA -0.252 3.868 4.120 0.001 0.000 0.250 212 V C 1.183 177.276 176.094 -0.001 0.000 1.061 212 V CA 1.682 63.982 62.300 -0.000 0.000 1.064 212 V CB -0.650 31.158 31.823 -0.024 0.000 0.670 212 V HN 0.388 nan 8.190 nan 0.000 0.461 213 D N -0.376 120.058 120.400 0.057 0.000 2.336 213 D HA 0.031 4.671 4.640 0.001 0.000 0.229 213 D C 0.589 176.920 176.300 0.052 0.000 1.061 213 D CA 0.113 54.148 54.000 0.058 0.000 0.875 213 D CB -0.378 40.486 40.800 0.108 0.000 0.904 213 D HN 0.480 nan 8.370 nan 0.000 0.525 214 D N 0.618 121.045 120.400 0.045 0.000 2.531 214 D HA -0.088 4.553 4.640 0.001 0.000 0.239 214 D C 1.217 177.530 176.300 0.021 0.000 1.144 214 D CA 0.279 54.299 54.000 0.033 0.000 0.869 214 D CB 0.722 41.538 40.800 0.027 0.000 1.160 214 D HN -0.195 nan 8.370 nan 0.000 0.484 215 R N 3.103 123.619 120.500 0.025 0.000 2.265 215 R HA 0.058 4.398 4.340 0.001 0.000 0.194 215 R C 1.725 178.040 176.300 0.025 0.000 0.931 215 R CA 0.144 56.258 56.100 0.024 0.000 1.032 215 R CB -0.321 29.997 30.300 0.031 0.000 0.980 215 R HN 0.381 nan 8.270 nan 0.000 0.497 216 V N 0.721 120.652 119.914 0.028 0.000 2.307 216 V HA -0.110 4.011 4.120 0.001 0.000 0.245 216 V C 2.067 178.166 176.094 0.008 0.000 1.045 216 V CA 2.279 64.592 62.300 0.023 0.000 1.024 216 V CB -0.330 31.506 31.823 0.021 0.000 0.651 216 V HN 0.325 nan 8.190 nan 0.000 0.449 217 A N -1.061 121.761 122.820 0.004 0.000 2.226 217 A HA 0.420 4.740 4.320 0.001 0.000 0.207 217 A C 2.081 179.661 177.584 -0.007 0.000 1.293 217 A CA 0.881 52.916 52.037 -0.004 0.000 0.968 217 A CB -0.360 18.636 19.000 -0.007 0.000 1.044 217 A HN 0.423 nan 8.150 nan 0.000 0.493 218 G N 1.709 110.506 108.800 -0.005 0.000 2.553 218 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 218 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 218 G C -0.259 174.627 174.900 -0.022 0.000 1.195 218 G CA 1.713 46.803 45.100 -0.016 0.000 0.779 218 G HN 0.446 nan 8.290 nan 0.000 0.577 219 P HA -0.064 nan 4.420 nan 0.000 0.215 219 P C 2.045 179.334 177.300 -0.017 0.000 1.153 219 P CA 0.620 63.709 63.100 -0.018 0.000 0.853 219 P CB -0.113 31.581 31.700 -0.010 0.000 0.788 220 L N -0.686 120.529 121.223 -0.014 0.000 2.017 220 L HA -0.139 4.202 4.340 0.001 0.000 0.208 220 L C 2.154 179.011 176.870 -0.022 0.000 1.073 220 L CA 1.798 56.628 54.840 -0.016 0.000 0.745 220 L CB -1.211 40.839 42.059 -0.014 0.000 0.894 220 L HN -0.122 nan 8.230 nan 0.000 0.432 221 I N -0.713 119.843 120.570 -0.023 0.000 2.226 221 I HA -0.303 3.867 4.170 0.001 0.000 0.245 221 I C 2.621 178.720 176.117 -0.030 0.000 1.100 221 I CA 1.274 62.557 61.300 -0.028 0.000 1.374 221 I CB -0.351 37.636 38.000 -0.022 0.000 1.057 221 I HN 0.249 nan 8.210 nan 0.000 0.413 222 R N 0.599 121.083 120.500 -0.026 0.000 2.120 222 R HA -0.153 4.188 4.340 0.001 0.000 0.234 222 R C 2.485 178.773 176.300 -0.020 0.000 1.123 222 R CA 1.743 57.830 56.100 -0.023 0.000 0.975 222 R CB -0.485 29.796 30.300 -0.031 0.000 0.866 222 R HN 0.479 nan 8.270 nan 0.000 0.446 223 S N 0.387 116.074 115.700 -0.022 0.000 2.474 223 S HA -0.072 4.399 4.470 0.001 0.000 0.235 223 S C 1.819 176.403 174.600 -0.027 0.000 0.997 223 S CA 1.112 59.300 58.200 -0.021 0.000 0.949 223 S CB -0.078 63.111 63.200 -0.019 0.000 0.766 223 S HN 0.261 nan 8.310 nan 0.000 0.517 224 V N -2.018 117.874 119.914 -0.037 0.000 3.528 224 V HA 0.522 4.643 4.120 0.001 0.000 0.294 224 V C 0.243 176.292 176.094 -0.075 0.000 1.404 224 V CA -0.561 61.708 62.300 -0.051 0.000 1.065 224 V CB -0.585 31.205 31.823 -0.055 0.000 0.904 224 V HN 0.352 nan 8.190 nan 0.000 0.435 225 L N 1.945 123.130 121.223 -0.063 0.000 2.334 225 L HA 0.546 4.886 4.340 0.001 0.000 0.277 225 L C -2.029 174.821 176.870 -0.034 0.000 1.075 225 L CA -1.688 53.098 54.840 -0.091 0.000 0.804 225 L CB 1.428 43.470 42.059 -0.029 0.000 1.174 225 L HN 0.110 nan 8.230 nan 0.000 0.438 226 P HA 0.099 nan 4.420 nan 0.000 0.272 226 P C -0.711 176.713 177.300 0.206 0.000 1.230 226 P CA -0.428 62.714 63.100 0.070 0.000 0.788 226 P CB 0.535 32.286 31.700 0.086 0.000 0.949 227 A N 1.501 124.398 122.820 0.129 0.000 2.531 227 A HA 0.403 4.723 4.320 0.001 0.000 0.236 227 A C 1.479 179.125 177.584 0.104 0.000 1.062 227 A CA 0.863 52.956 52.037 0.093 0.000 0.760 227 A CB -1.332 17.692 19.000 0.041 0.000 0.995 227 A HN 0.897 nan 8.150 nan 0.000 0.501 228 G N 0.266 109.080 108.800 0.024 0.000 2.213 228 G HA2 -0.226 3.735 3.960 0.001 0.000 0.236 228 G HA3 -0.226 3.735 3.960 0.001 0.000 0.236 228 G C -0.171 174.575 174.900 -0.258 0.000 0.991 228 G CA 0.187 45.210 45.100 -0.127 0.000 0.629 228 G HN 0.800 nan 8.290 nan 0.000 0.517 229 W N 0.906 122.162 121.300 -0.075 0.000 2.335 229 W HA 0.701 5.362 4.660 0.001 0.000 0.307 229 W C 0.494 177.014 176.519 0.001 0.000 1.117 229 W CA -1.287 56.011 57.345 -0.079 0.000 1.228 229 W CB 0.425 29.807 29.460 -0.130 0.000 1.240 229 W HN 0.169 nan 8.180 nan 0.000 0.468 230 F N 5.608 125.578 119.950 0.034 0.000 2.443 230 F HA 0.466 4.994 4.527 0.001 0.000 0.353 230 F C -0.331 175.517 175.800 0.080 0.000 1.101 230 F CA -0.402 57.617 58.000 0.032 0.000 1.226 230 F CB 0.363 39.356 39.000 -0.011 0.000 1.140 230 F HN 0.205 nan 8.300 nan 0.000 0.557 231 I N 5.374 125.858 120.570 -0.142 0.000 2.619 231 I HA 0.724 4.895 4.170 0.001 0.000 0.292 231 I C -1.570 174.461 176.117 -0.144 0.000 1.100 231 I CA -0.458 60.866 61.300 0.041 0.000 1.043 231 I CB 1.749 39.763 38.000 0.024 0.000 1.239 231 I HN 0.718 nan 8.210 nan 0.000 0.420 232 A N 4.854 127.757 122.820 0.139 0.000 2.486 232 A HA 0.881 5.202 4.320 0.001 0.000 0.300 232 A C -1.671 175.986 177.584 0.122 0.000 1.048 232 A CA -0.160 51.947 52.037 0.117 0.000 0.696 232 A CB 1.324 20.491 19.000 0.277 0.000 1.278 232 A HN 0.879 nan 8.150 nan 0.000 0.405 233 D N -0.242 120.205 120.400 0.079 0.000 2.710 233 D HA 0.597 5.238 4.640 0.001 0.000 0.276 233 D C -1.095 175.232 176.300 0.045 0.000 1.267 233 D CA -0.609 53.427 54.000 0.060 0.000 0.772 233 D CB 1.051 41.873 40.800 0.036 0.000 1.299 233 D HN 0.428 nan 8.370 nan 0.000 0.421 234 K N 0.342 120.760 120.400 0.030 0.000 2.565 234 K HA 0.578 4.898 4.320 0.001 0.000 0.249 234 K C -1.137 175.468 176.600 0.007 0.000 0.958 234 K CA -0.319 55.979 56.287 0.019 0.000 0.806 234 K CB 1.763 34.274 32.500 0.018 0.000 1.194 234 K HN 0.678 nan 8.250 nan 0.000 0.434 235 T N -0.173 114.384 114.554 0.006 0.000 2.923 235 T HA 0.896 5.246 4.350 0.001 0.000 0.281 235 T C 0.252 174.971 174.700 0.033 0.000 0.995 235 T CA -0.656 61.446 62.100 0.004 0.000 0.985 235 T CB 1.643 70.509 68.868 -0.004 0.000 1.114 235 T HN 0.596 nan 8.240 nan 0.000 0.548 236 G N -1.070 107.760 108.800 0.050 0.000 2.718 236 G HA2 0.740 4.700 3.960 0.001 0.000 0.295 236 G HA3 0.740 4.700 3.960 0.001 0.000 0.295 236 G C -1.627 173.319 174.900 0.078 0.000 1.421 236 G CA -0.600 44.554 45.100 0.089 0.000 0.902 236 G HN 1.120 nan 8.290 nan 0.000 0.501 237 A N -0.595 122.266 122.820 0.068 0.000 2.549 237 A HA 1.024 5.344 4.320 0.001 0.000 0.297 237 A C -0.024 177.595 177.584 0.058 0.000 1.061 237 A CA 0.019 52.088 52.037 0.053 0.000 0.690 237 A CB 1.933 20.941 19.000 0.013 0.000 1.287 237 A HN 2.160 nan 8.150 nan 0.000 0.402 241 R N 0.096 120.613 120.500 0.028 0.000 3.516 241 R HA -0.260 4.080 4.340 0.001 0.000 0.271 241 R C 0.723 177.049 176.300 0.043 0.000 1.098 241 R CA 0.979 57.097 56.100 0.030 0.000 0.732 241 R CB -1.902 28.412 30.300 0.024 0.000 1.152 241 R HN 1.029 nan 8.270 nan 0.000 0.455 242 G N -1.858 106.968 108.800 0.044 0.000 2.179 242 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 242 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 242 G C 0.369 175.315 174.900 0.077 0.000 0.977 242 G CA 0.257 45.390 45.100 0.055 0.000 0.641 242 G HN 0.974 nan 8.290 nan 0.000 0.533 243 A N -0.347 122.524 122.820 0.085 0.000 2.565 243 A HA 0.620 4.941 4.320 0.001 0.000 0.237 243 A C 0.661 178.315 177.584 0.117 0.000 1.053 243 A CA 1.717 53.827 52.037 0.121 0.000 0.755 243 A CB 0.311 19.377 19.000 0.110 0.000 0.980 243 A HN 1.540 nan 8.150 nan 0.000 0.506 244 R N 0.659 121.249 120.500 0.150 0.000 2.629 244 R HA 0.640 4.980 4.340 0.001 0.000 0.266 244 R C -0.534 175.848 176.300 0.137 0.000 1.051 244 R CA 0.464 56.632 56.100 0.113 0.000 0.895 244 R CB 1.355 31.696 30.300 0.068 0.000 1.246 244 R HN 1.608 nan 8.270 nan 0.000 0.459 245 G N 2.076 110.923 108.800 0.078 0.000 2.576 245 G HA2 0.613 4.573 3.960 0.001 0.000 0.290 245 G HA3 0.613 4.573 3.960 0.001 0.000 0.290 245 G C -1.848 172.970 174.900 -0.137 0.000 1.442 245 G CA -0.447 44.614 45.100 -0.064 0.000 0.792 245 G HN 0.666 nan 8.290 nan 0.000 0.491 246 I N -0.087 120.305 120.570 -0.297 0.000 2.722 246 I HA 0.623 4.793 4.170 0.001 0.000 0.292 246 I C -1.456 174.517 176.117 -0.241 0.000 1.267 246 I CA -0.923 60.265 61.300 -0.186 0.000 1.036 246 I CB 2.209 40.147 38.000 -0.105 0.000 1.281 246 I HN 0.398 nan 8.210 nan 0.000 0.423 247 V N 6.912 126.753 119.914 -0.122 0.000 2.448 247 V HA 0.936 5.056 4.120 0.001 0.000 0.295 247 V C -0.096 175.999 176.094 0.001 0.000 1.025 247 V CA -0.117 62.142 62.300 -0.068 0.000 0.859 247 V CB 1.280 33.099 31.823 -0.007 0.000 0.988 247 V HN 0.854 nan 8.190 nan 0.000 0.431 248 A N 5.392 128.228 122.820 0.026 0.000 2.594 248 A HA 0.939 5.259 4.320 0.001 0.000 0.291 248 A C -1.625 176.031 177.584 0.120 0.000 1.105 248 A CA -0.637 51.447 52.037 0.078 0.000 0.694 248 A CB 1.679 20.723 19.000 0.072 0.000 1.291 248 A HN 0.690 nan 8.150 nan 0.000 0.410 249 L N 0.945 122.278 121.223 0.184 0.000 2.341 249 L HA 0.764 5.104 4.340 0.001 0.000 0.278 249 L C -1.073 175.983 176.870 0.310 0.000 1.005 249 L CA -0.731 54.233 54.840 0.206 0.000 0.818 249 L CB 1.614 43.798 42.059 0.210 0.000 1.259 249 L HN 0.687 nan 8.230 nan 0.000 0.418 250 L N 2.318 123.708 121.223 0.278 0.000 2.466 250 L HA 1.005 5.345 4.340 0.001 0.000 0.258 250 L C -0.620 176.437 176.870 0.313 0.000 0.973 250 L CA 0.125 55.178 54.840 0.354 0.000 0.826 250 L CB 2.420 44.693 42.059 0.357 0.000 1.372 250 L HN 0.622 nan 8.230 nan 0.000 0.409 251 G N 2.915 111.827 108.800 0.187 0.000 2.411 251 G HA2 0.474 4.435 3.960 0.001 0.000 0.295 251 G HA3 0.474 4.435 3.960 0.001 0.000 0.295 251 G C -3.480 171.028 174.900 -0.654 0.000 1.542 251 G CA -0.548 44.443 45.100 -0.181 0.000 0.814 251 G HN 0.499 nan 8.290 nan 0.000 0.557 255 N N 0.945 119.562 118.700 -0.138 0.000 2.735 255 N HA -0.212 4.529 4.740 0.001 0.000 0.248 255 N C -0.678 174.911 175.510 0.132 0.000 1.083 255 N CA 1.307 54.387 53.050 0.050 0.000 0.703 255 N CB -0.438 38.070 38.487 0.035 0.000 1.005 255 N HN 0.592 nan 8.380 nan 0.000 0.550 256 K N 0.022 120.398 120.400 -0.040 0.000 2.371 256 K HA 0.601 4.921 4.320 0.001 0.000 0.251 256 K C -0.442 175.832 176.600 -0.543 0.000 0.934 256 K CA -0.483 55.664 56.287 -0.232 0.000 0.798 256 K CB 1.312 33.715 32.500 -0.163 0.000 1.204 256 K HN 0.030 nan 8.250 nan 0.000 0.427 257 A N 3.666 125.883 122.820 -1.005 0.000 2.990 257 A HA 0.059 4.380 4.320 0.001 0.000 0.282 257 A C 0.839 178.235 177.584 -0.314 0.000 1.688 257 A CA -0.055 51.407 52.037 -0.958 0.000 1.391 257 A CB -0.462 17.911 19.000 -1.046 0.000 1.112 257 A HN 1.017 nan 8.150 nan 0.000 0.588 258 E N 1.424 121.560 120.200 -0.106 0.000 2.112 258 E HA -0.033 4.317 4.350 0.001 0.000 0.190 258 E C 0.495 177.155 176.600 0.100 0.000 0.979 258 E CA 0.723 57.155 56.400 0.054 0.000 0.814 258 E CB 0.171 30.010 29.700 0.232 0.000 0.762 258 E HN 0.719 nan 8.360 nan 0.000 0.460 259 R N 0.044 120.653 120.500 0.181 0.000 2.795 259 R HA 0.467 4.807 4.340 0.001 0.000 0.275 259 R C -0.872 175.503 176.300 0.125 0.000 0.981 259 R CA -0.760 55.421 56.100 0.136 0.000 0.917 259 R CB 1.911 32.297 30.300 0.143 0.000 1.202 259 R HN 0.001 nan 8.270 nan 0.000 0.469 260 I N 2.066 122.681 120.570 0.074 0.000 2.365 260 I HA 0.263 4.434 4.170 0.001 0.000 0.291 260 I C -0.417 175.740 176.117 0.068 0.000 1.004 260 I CA -0.673 60.669 61.300 0.070 0.000 1.311 260 I CB 1.590 39.618 38.000 0.048 0.000 1.401 260 I HN 0.151 nan 8.210 nan 0.000 0.491 261 V N 7.314 127.271 119.914 0.071 0.000 2.483 261 V HA 0.385 4.505 4.120 0.001 0.000 0.297 261 V C -0.309 175.779 176.094 -0.009 0.000 1.027 261 V CA -0.640 61.687 62.300 0.045 0.000 0.855 261 V CB 2.015 33.887 31.823 0.082 0.000 0.995 261 V HN 0.371 nan 8.190 nan 0.000 0.424 262 V N 6.636 126.523 119.914 -0.044 0.000 2.444 262 V HA 0.584 4.705 4.120 0.001 0.000 0.294 262 V C -0.418 175.554 176.094 -0.203 0.000 1.022 262 V CA -0.342 61.873 62.300 -0.141 0.000 0.850 262 V CB 1.825 33.607 31.823 -0.070 0.000 0.992 262 V HN 0.721 nan 8.190 nan 0.000 0.426 263 I N 5.316 125.676 120.570 -0.350 0.000 2.499 263 I HA 0.520 4.691 4.170 0.001 0.000 0.288 263 I C -1.320 174.498 176.117 -0.498 0.000 1.048 263 I CA -0.501 60.616 61.300 -0.305 0.000 1.062 263 I CB 2.015 39.915 38.000 -0.165 0.000 1.238 263 I HN 0.485 nan 8.210 nan 0.000 0.426 264 Y N 5.858 125.981 120.300 -0.295 0.000 2.485 264 Y HA 0.714 5.264 4.550 0.001 0.000 0.345 264 Y C -0.452 175.287 175.900 -0.269 0.000 0.998 264 Y CA -0.872 57.036 58.100 -0.320 0.000 1.059 264 Y CB 2.172 40.313 38.460 -0.531 0.000 1.234 264 Y HN 0.249 nan 8.280 nan 0.000 0.461 265 L N 3.662 124.993 121.223 0.180 0.000 2.381 265 L HA 0.779 5.119 4.340 0.001 0.000 0.268 265 L C -0.827 176.242 176.870 0.332 0.000 0.997 265 L CA -1.034 53.946 54.840 0.233 0.000 0.818 265 L CB 2.562 44.705 42.059 0.139 0.000 1.310 265 L HN 0.705 nan 8.230 nan 0.000 0.416 266 R N 0.035 120.736 120.500 0.335 0.000 2.710 266 R HA 0.431 4.771 4.340 0.001 0.000 0.270 266 R C -1.482 174.900 176.300 0.137 0.000 1.021 266 R CA -0.853 55.381 56.100 0.223 0.000 0.889 266 R CB 1.534 31.954 30.300 0.199 0.000 1.243 266 R HN 0.585 nan 8.270 nan 0.000 0.464 267 D N 0.384 120.833 120.400 0.082 0.000 2.737 267 D HA -0.165 4.475 4.640 0.001 0.000 0.238 267 D C -0.999 175.337 176.300 0.060 0.000 1.157 267 D CA 1.958 55.990 54.000 0.053 0.000 0.694 267 D CB -0.646 40.172 40.800 0.030 0.000 1.021 267 D HN 0.650 nan 8.370 nan 0.000 0.420 268 T N -0.734 113.857 114.554 0.062 0.000 2.893 268 T HA 0.510 4.861 4.350 0.001 0.000 0.293 268 T C -2.159 172.565 174.700 0.041 0.000 1.027 268 T CA -1.614 60.519 62.100 0.054 0.000 0.988 268 T CB 2.422 71.328 68.868 0.064 0.000 1.043 268 T HN -0.210 nan 8.240 nan 0.000 0.461 269 P HA 0.303 nan 4.420 nan 0.000 0.257 269 P C 0.322 177.636 177.300 0.023 0.000 1.281 269 P CA -0.192 62.923 63.100 0.025 0.000 0.826 269 P CB -0.087 31.625 31.700 0.021 0.000 1.237 270 A N 1.204 124.039 122.820 0.026 0.000 2.425 270 A HA 0.364 4.684 4.320 0.001 0.000 0.242 270 A C 0.898 178.493 177.584 0.018 0.000 1.077 270 A CA -0.061 51.989 52.037 0.021 0.000 0.781 270 A CB -0.152 18.862 19.000 0.022 0.000 1.020 270 A HN 0.333 nan 8.150 nan 0.000 0.494 271 S N 1.650 117.358 115.700 0.012 0.000 2.576 271 S HA 0.104 4.575 4.470 0.001 0.000 0.272 271 S C 1.039 175.644 174.600 0.009 0.000 1.352 271 S CA 0.466 58.672 58.200 0.009 0.000 1.021 271 S CB 0.160 63.363 63.200 0.005 0.000 0.887 271 S HN 0.886 nan 8.310 nan 0.000 0.542 272 M N 2.643 122.247 119.600 0.006 0.000 2.108 272 M HA -0.019 4.461 4.480 0.001 0.000 0.261 272 M C 2.108 178.408 176.300 0.001 0.000 1.066 272 M CA 2.171 57.473 55.300 0.004 0.000 1.107 272 M CB -1.578 31.021 32.600 -0.002 0.000 1.356 272 M HN 0.943 nan 8.290 nan 0.000 0.406 273 A N -0.443 122.376 122.820 -0.001 0.000 1.908 273 A HA -0.224 4.097 4.320 0.001 0.000 0.218 273 A C 2.068 179.650 177.584 -0.004 0.000 1.181 273 A CA 2.184 54.219 52.037 -0.004 0.000 0.627 273 A CB -0.926 18.072 19.000 -0.004 0.000 0.818 273 A HN 0.693 nan 8.150 nan 0.000 0.445 274 E N -0.895 119.305 120.200 -0.000 0.000 2.152 274 E HA -0.132 4.219 4.350 0.001 0.000 0.192 274 E C 2.308 178.909 176.600 0.002 0.000 0.983 274 E CA 0.893 57.293 56.400 0.000 0.000 0.818 274 E CB -0.074 29.628 29.700 0.004 0.000 0.758 274 E HN 0.540 nan 8.360 nan 0.000 0.467 275 R N 0.686 121.191 120.500 0.007 0.000 2.075 275 R HA -0.063 4.277 4.340 0.001 0.000 0.232 275 R C 2.042 178.342 176.300 0.001 0.000 1.126 275 R CA 1.227 57.334 56.100 0.012 0.000 0.963 275 R CB -0.111 30.203 30.300 0.022 0.000 0.858 275 R HN 0.086 nan 8.270 nan 0.000 0.435 276 N N 0.758 119.456 118.700 -0.004 0.000 2.120 276 N HA -0.177 4.564 4.740 0.001 0.000 0.188 276 N C 1.670 177.169 175.510 -0.019 0.000 1.024 276 N CA 1.334 54.376 53.050 -0.013 0.000 0.852 276 N CB -0.157 38.322 38.487 -0.014 0.000 1.003 276 N HN 0.355 nan 8.380 nan 0.000 0.424 277 Q N 0.194 119.984 119.800 -0.016 0.000 2.124 277 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 277 Q C 1.854 177.840 176.000 -0.024 0.000 0.977 277 Q CA 0.917 56.708 55.803 -0.021 0.000 0.850 277 Q CB 0.029 28.757 28.738 -0.017 0.000 0.901 277 Q HN 0.385 nan 8.270 nan 0.000 0.429 278 Q N 0.275 120.064 119.800 -0.018 0.000 2.079 278 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 278 Q C 2.136 178.119 176.000 -0.029 0.000 0.974 278 Q CA 1.040 56.830 55.803 -0.021 0.000 0.840 278 Q CB -0.084 28.647 28.738 -0.011 0.000 0.898 278 Q HN 0.476 nan 8.270 nan 0.000 0.430 279 I N 0.746 121.300 120.570 -0.027 0.000 2.226 279 I HA -0.252 3.919 4.170 0.001 0.000 0.245 279 I C 2.355 178.447 176.117 -0.042 0.000 1.100 279 I CA 1.022 62.300 61.300 -0.036 0.000 1.374 279 I CB -0.413 37.565 38.000 -0.037 0.000 1.057 279 I HN 0.058 nan 8.210 nan 0.000 0.413 280 A N 0.924 123.719 122.820 -0.042 0.000 1.933 280 A HA -0.132 4.189 4.320 0.001 0.000 0.218 280 A C 2.433 179.981 177.584 -0.060 0.000 1.175 280 A CA 1.863 53.868 52.037 -0.053 0.000 0.628 280 A CB -1.386 17.584 19.000 -0.051 0.000 0.814 280 A HN 0.468 nan 8.150 nan 0.000 0.444 281 G N -0.023 108.747 108.800 -0.050 0.000 2.422 281 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 281 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 281 G C 1.497 176.369 174.900 -0.048 0.000 1.146 281 G CA 1.118 46.189 45.100 -0.049 0.000 0.769 281 G HN 0.495 nan 8.290 nan 0.000 0.547 282 I N 1.173 121.715 120.570 -0.047 0.000 2.252 282 I HA -0.050 4.120 4.170 0.001 0.000 0.245 282 I C 3.061 179.159 176.117 -0.031 0.000 1.102 282 I CA 0.920 62.196 61.300 -0.041 0.000 1.385 282 I CB -0.379 37.594 38.000 -0.046 0.000 1.064 282 I HN 0.233 nan 8.210 nan 0.000 0.414 283 G N 0.540 109.313 108.800 -0.046 0.000 2.422 283 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 283 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 283 G C 1.866 176.697 174.900 -0.116 0.000 1.146 283 G CA 0.816 45.879 45.100 -0.062 0.000 0.769 283 G HN 0.484 nan 8.290 nan 0.000 0.547 284 A N 1.174 123.923 122.820 -0.119 0.000 1.902 284 A HA 0.259 4.579 4.320 0.001 0.000 0.217 284 A C 2.811 180.326 177.584 -0.115 0.000 1.181 284 A CA 2.226 54.173 52.037 -0.150 0.000 0.623 284 A CB -0.747 18.184 19.000 -0.113 0.000 0.818 284 A HN 0.771 nan 8.150 nan 0.000 0.443 285 A N -0.260 122.538 122.820 -0.036 0.000 1.902 285 A HA -0.024 4.297 4.320 0.001 0.000 0.217 285 A C 2.164 179.807 177.584 0.097 0.000 1.181 285 A CA 1.455 53.528 52.037 0.060 0.000 0.623 285 A CB -0.575 18.473 19.000 0.080 0.000 0.818 285 A HN 0.475 nan 8.150 nan 0.000 0.443 286 L N -0.701 120.571 121.223 0.081 0.000 2.046 286 L HA -0.176 4.164 4.340 0.001 0.000 0.208 286 L C 2.489 179.531 176.870 0.286 0.000 1.077 286 L CA 1.298 56.264 54.840 0.209 0.000 0.747 286 L CB -0.523 41.692 42.059 0.259 0.000 0.896 286 L HN 0.366 nan 8.230 nan 0.000 0.432 287 I N -0.282 120.253 120.570 -0.057 0.000 2.226 287 I HA -0.275 3.895 4.170 0.001 0.000 0.245 287 I C 2.369 178.416 176.117 -0.116 0.000 1.100 287 I CA 1.413 62.485 61.300 -0.379 0.000 1.374 287 I CB -0.230 37.270 38.000 -0.834 0.000 1.057 287 I HN 0.282 nan 8.210 nan 0.000 0.413 288 E N -0.405 119.663 120.200 -0.221 0.000 2.274 288 E HA -0.112 4.239 4.350 0.001 0.000 0.194 288 E C 0.272 176.569 176.600 -0.506 0.000 0.996 288 E CA 0.717 56.880 56.400 -0.395 0.000 0.840 288 E CB 0.138 29.474 29.700 -0.608 0.000 0.772 288 E HN 0.558 nan 8.360 nan 0.000 0.491 289 H N -1.344 117.819 119.070 0.156 0.000 2.471 289 H HA 0.027 4.584 4.556 0.001 0.000 0.234 289 H C 0.076 175.539 175.328 0.224 0.000 1.388 289 H CA -0.391 55.747 56.048 0.151 0.000 1.198 289 H CB -0.485 29.321 29.762 0.073 0.000 1.714 289 H HN 0.314 nan 8.280 nan 0.000 0.536 290 W N 1.630 123.020 121.300 0.150 0.000 2.418 290 W HA -0.049 4.611 4.660 0.001 0.000 0.292 290 W C -0.166 176.429 176.519 0.126 0.000 1.213 290 W CA 0.723 58.173 57.345 0.175 0.000 1.283 290 W CB 0.597 30.229 29.460 0.287 0.000 1.119 290 W HN 0.246 nan 8.180 nan 0.000 0.542 291 Q N 2.287 122.219 119.800 0.220 0.000 2.452 291 Q HA 0.217 4.557 4.340 0.001 0.000 0.230 291 Q C -0.521 175.488 176.000 0.016 0.000 1.180 291 Q CA 0.716 56.569 55.803 0.084 0.000 0.914 291 Q CB 0.491 29.308 28.738 0.131 0.000 1.408 291 Q HN 0.292 nan 8.270 nan 0.000 0.520 292 R N 0.000 120.456 120.500 -0.073 0.000 2.786 292 R HA 0.000 4.340 4.340 0.001 0.000 0.208 292 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 292 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535