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 2g2w_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVKY 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 0.000 174.752 174.600 0.253 0.000 1.055 26 S CA 0.000 58.282 58.200 0.136 0.000 1.107 26 S CB 0.000 63.239 63.200 0.064 0.000 0.593 27 P HA 0.331 nan 4.420 nan 0.000 0.274 27 P C -0.803 176.486 177.300 -0.018 0.000 1.246 27 P CA -0.048 63.071 63.100 0.032 0.000 0.795 27 P CB 0.245 31.939 31.700 -0.009 0.000 1.006 28 Q N 1.181 120.859 119.800 -0.204 0.000 2.421 28 Q HA 0.056 4.404 4.340 0.014 0.000 0.255 28 Q C -1.528 174.404 176.000 -0.113 0.000 1.013 28 Q CA -1.254 54.357 55.803 -0.320 0.000 0.895 28 Q CB -0.599 27.979 28.738 -0.266 0.000 1.271 28 Q HN 0.325 nan 8.270 nan 0.000 0.460 29 P HA -0.179 nan 4.420 nan 0.000 0.216 29 P C 1.342 178.590 177.300 -0.086 0.000 1.157 29 P CA 1.355 64.448 63.100 -0.013 0.000 0.880 29 P CB 0.124 31.839 31.700 0.024 0.000 0.791 30 L N -1.160 120.001 121.223 -0.103 0.000 2.083 30 L HA -0.193 4.155 4.340 0.014 0.000 0.209 30 L C 2.315 179.029 176.870 -0.260 0.000 1.083 30 L CA 1.514 56.249 54.840 -0.174 0.000 0.752 30 L CB -0.783 41.221 42.059 -0.092 0.000 0.899 30 L HN -0.055 nan 8.230 nan 0.000 0.433 31 E N -0.472 119.623 120.200 -0.176 0.000 2.107 31 E HA -0.230 4.128 4.350 0.014 0.000 0.191 31 E C 1.995 178.499 176.600 -0.161 0.000 0.982 31 E CA 0.705 57.007 56.400 -0.164 0.000 0.809 31 E CB -0.138 29.495 29.700 -0.112 0.000 0.756 31 E HN 0.257 nan 8.360 nan 0.000 0.459 32 Q N 0.474 120.197 119.800 -0.128 0.000 2.084 32 Q HA -0.069 4.279 4.340 0.014 0.000 0.202 32 Q C 1.900 177.806 176.000 -0.158 0.000 0.978 32 Q CA 1.372 57.113 55.803 -0.105 0.000 0.844 32 Q CB -0.272 28.434 28.738 -0.054 0.000 0.898 32 Q HN 0.365 nan 8.270 nan 0.000 0.426 33 I N 0.013 120.439 120.570 -0.239 0.000 2.226 33 I HA -0.294 3.884 4.170 0.014 0.000 0.245 33 I C 2.131 177.984 176.117 -0.440 0.000 1.100 33 I CA 1.385 62.480 61.300 -0.342 0.000 1.374 33 I CB -0.222 37.488 38.000 -0.482 0.000 1.057 33 I HN 0.160 nan 8.210 nan 0.000 0.413 34 K N 0.275 120.351 120.400 -0.540 0.000 2.057 34 K HA -0.202 4.126 4.320 0.014 0.000 0.207 34 K C 2.092 178.578 176.600 -0.189 0.000 1.049 34 K CA 1.272 57.299 56.287 -0.433 0.000 0.931 34 K CB -0.347 31.917 32.500 -0.394 0.000 0.714 34 K HN 0.124 nan 8.250 nan 0.000 0.440 35 L N 1.273 122.404 121.223 -0.153 0.000 2.042 35 L HA -0.199 4.149 4.340 0.014 0.000 0.210 35 L C 2.045 178.879 176.870 -0.060 0.000 1.076 35 L CA 1.778 56.568 54.840 -0.084 0.000 0.749 35 L CB -0.480 41.536 42.059 -0.071 0.000 0.893 35 L HN 0.020 nan 8.230 nan 0.000 0.432 36 S N -0.727 114.929 115.700 -0.074 0.000 2.356 36 S HA -0.244 4.234 4.470 0.014 0.000 0.223 36 S C 1.895 176.491 174.600 -0.006 0.000 1.032 36 S CA 1.512 59.689 58.200 -0.039 0.000 1.005 36 S CB -0.343 62.829 63.200 -0.047 0.000 0.867 36 S HN 0.540 nan 8.310 nan 0.000 0.449 37 E N 0.657 120.853 120.200 -0.007 0.000 2.085 37 E HA -0.148 4.210 4.350 0.014 0.000 0.194 37 E C 2.234 178.870 176.600 0.060 0.000 0.994 37 E CA 1.158 57.599 56.400 0.068 0.000 0.801 37 E CB -0.158 29.624 29.700 0.136 0.000 0.743 37 E HN 0.389 nan 8.360 nan 0.000 0.453 38 S N -0.040 115.677 115.700 0.029 0.000 2.356 38 S HA -0.220 4.258 4.470 0.014 0.000 0.223 38 S C 1.934 176.548 174.600 0.022 0.000 1.032 38 S CA 1.556 59.772 58.200 0.027 0.000 1.005 38 S CB -0.105 63.099 63.200 0.007 0.000 0.867 38 S HN 0.293 nan 8.310 nan 0.000 0.449 39 Q N -0.061 119.746 119.800 0.012 0.000 2.167 39 Q HA 0.079 4.427 4.340 0.014 0.000 0.202 39 Q C 2.162 178.174 176.000 0.019 0.000 0.970 39 Q CA 1.091 56.900 55.803 0.010 0.000 0.855 39 Q CB -0.156 28.583 28.738 0.001 0.000 0.911 39 Q HN 0.503 nan 8.270 nan 0.000 0.438 40 L N -0.285 120.955 121.223 0.028 0.000 2.313 40 L HA -0.011 4.337 4.340 0.014 0.000 0.214 40 L C 0.668 177.565 176.870 0.044 0.000 1.119 40 L CA 0.086 54.949 54.840 0.038 0.000 0.809 40 L CB 0.093 42.182 42.059 0.052 0.000 0.933 40 L HN 0.055 nan 8.230 nan 0.000 0.449 41 S N -0.169 115.559 115.700 0.047 0.000 3.533 41 S HA -0.160 4.318 4.470 0.014 0.000 0.347 41 S C 0.490 175.127 174.600 0.063 0.000 1.101 41 S CA 0.453 58.683 58.200 0.051 0.000 1.009 41 S CB -1.586 61.637 63.200 0.038 0.000 0.916 41 S HN 0.710 nan 8.310 nan 0.000 0.496 42 G N -0.142 108.708 108.800 0.084 0.000 3.209 42 G HA2 0.748 4.716 3.960 0.014 0.000 0.236 42 G HA3 0.748 4.716 3.960 0.014 0.000 0.236 42 G C -0.835 174.154 174.900 0.150 0.000 1.329 42 G CA -0.913 44.251 45.100 0.106 0.000 1.015 42 G HN 0.208 nan 8.290 nan 0.000 0.571 43 R N -0.632 119.988 120.500 0.200 0.000 2.562 43 R HA 0.617 4.966 4.340 0.014 0.000 0.298 43 R C -1.247 175.310 176.300 0.428 0.000 0.961 43 R CA -0.561 55.716 56.100 0.296 0.000 0.881 43 R CB 1.875 32.314 30.300 0.231 0.000 1.159 43 R HN 0.265 nan 8.270 nan 0.000 0.450 44 V N 0.786 120.972 119.914 0.454 0.000 2.628 44 V HA 0.745 4.873 4.120 0.014 0.000 0.306 44 V C 0.343 176.662 176.094 0.376 0.000 1.045 44 V CA -0.793 61.713 62.300 0.343 0.000 0.905 44 V CB 2.169 34.139 31.823 0.246 0.000 0.997 44 V HN 0.911 nan 8.190 nan 0.000 0.436 45 G N 4.270 112.975 108.800 -0.158 0.000 2.687 45 G HA2 0.744 4.712 3.960 0.014 0.000 0.301 45 G HA3 0.744 4.712 3.960 0.014 0.000 0.301 45 G C -1.155 173.654 174.900 -0.150 0.000 1.416 45 G CA -0.613 44.339 45.100 -0.246 0.000 1.005 45 G HN 0.773 nan 8.290 nan 0.000 0.509 46 M N 1.624 121.260 119.600 0.061 0.000 2.578 46 M HA 0.835 5.323 4.480 0.014 0.000 0.276 46 M C -1.820 174.525 176.300 0.074 0.000 1.245 46 M CA -1.188 54.132 55.300 0.034 0.000 0.871 46 M CB 1.911 34.531 32.600 0.032 0.000 1.722 46 M HN 0.512 nan 8.290 nan 0.000 0.473 47 I N 0.355 120.950 120.570 0.042 0.000 2.802 47 I HA 0.584 4.762 4.170 0.014 0.000 0.298 47 I C -1.734 174.402 176.117 0.031 0.000 1.176 47 I CA -0.266 61.063 61.300 0.048 0.000 1.025 47 I CB 2.158 40.188 38.000 0.050 0.000 1.243 47 I HN 1.006 nan 8.210 nan 0.000 0.424 48 E N 8.156 128.369 120.200 0.022 0.000 2.176 48 E HA 0.462 4.820 4.350 0.014 0.000 0.267 48 E C -1.705 174.885 176.600 -0.017 0.000 0.893 48 E CA -0.802 55.599 56.400 0.002 0.000 0.761 48 E CB 1.736 31.422 29.700 -0.024 0.000 1.133 48 E HN 0.651 nan 8.360 nan 0.000 0.409 49 M N 4.476 124.069 119.600 -0.010 0.000 2.326 49 M HA 0.270 4.758 4.480 0.014 0.000 0.306 49 M C -1.356 174.931 176.300 -0.022 0.000 1.054 49 M CA -0.756 54.537 55.300 -0.012 0.000 0.922 49 M CB 1.790 34.397 32.600 0.013 0.000 1.632 49 M HN 0.512 nan 8.290 nan 0.000 0.436 50 D N 3.113 123.489 120.400 -0.040 0.000 2.417 50 D HA 0.056 4.704 4.640 0.014 0.000 0.250 50 D C 0.808 177.104 176.300 -0.008 0.000 1.166 50 D CA -0.154 53.823 54.000 -0.038 0.000 0.881 50 D CB 1.014 41.784 40.800 -0.051 0.000 1.164 50 D HN 0.640 nan 8.370 nan 0.000 0.467 51 L N 5.116 126.344 121.223 0.009 0.000 2.027 51 L HA -0.004 4.344 4.340 0.014 0.000 0.206 51 L C 1.961 178.831 176.870 0.000 0.000 1.074 51 L CA 2.274 57.123 54.840 0.015 0.000 0.745 51 L CB -0.862 41.212 42.059 0.024 0.000 0.898 51 L HN 0.613 nan 8.230 nan 0.000 0.433 52 A N -1.167 121.648 122.820 -0.008 0.000 1.897 52 A HA -0.152 4.176 4.320 0.014 0.000 0.215 52 A C 2.432 180.008 177.584 -0.012 0.000 1.181 52 A CA 1.925 53.954 52.037 -0.013 0.000 0.620 52 A CB -0.908 18.081 19.000 -0.018 0.000 0.821 52 A HN 0.625 nan 8.150 nan 0.000 0.443 53 S N -2.506 113.186 115.700 -0.014 0.000 2.486 53 S HA 0.372 4.850 4.470 0.014 0.000 0.220 53 S C 1.572 176.166 174.600 -0.010 0.000 1.011 53 S CA 1.229 59.421 58.200 -0.014 0.000 0.921 53 S CB -0.111 63.078 63.200 -0.018 0.000 0.785 53 S HN 1.932 nan 8.310 nan 0.000 0.517 54 G N 1.611 110.406 108.800 -0.008 0.000 2.184 54 G HA2 -0.288 3.680 3.960 0.014 0.000 0.264 54 G HA3 -0.288 3.680 3.960 0.014 0.000 0.264 54 G C 0.142 175.038 174.900 -0.006 0.000 0.975 54 G CA 0.158 45.256 45.100 -0.003 0.000 0.642 54 G HN 0.612 nan 8.290 nan 0.000 0.536 55 R N 0.877 121.369 120.500 -0.014 0.000 2.537 55 R HA 0.370 4.718 4.340 0.014 0.000 0.280 55 R C 0.298 176.587 176.300 -0.019 0.000 1.058 55 R CA 0.439 56.529 56.100 -0.017 0.000 1.057 55 R CB 0.328 30.614 30.300 -0.023 0.000 0.973 55 R HN 0.179 nan 8.270 nan 0.000 0.438 56 T N 4.011 118.558 114.554 -0.012 0.000 2.851 56 T HA 0.078 4.436 4.350 0.014 0.000 0.298 56 T C 0.874 175.561 174.700 -0.021 0.000 0.977 56 T CA -0.337 61.758 62.100 -0.009 0.000 1.126 56 T CB 0.786 69.657 68.868 0.005 0.000 0.916 56 T HN 0.256 nan 8.240 nan 0.000 0.529 57 L N 2.779 123.983 121.223 -0.032 0.000 2.433 57 L HA 0.316 4.664 4.340 0.014 0.000 0.200 57 L C 1.104 177.956 176.870 -0.030 0.000 1.059 57 L CA 1.160 55.968 54.840 -0.052 0.000 0.835 57 L CB -0.070 41.925 42.059 -0.107 0.000 1.076 57 L HN 0.603 nan 8.230 nan 0.000 0.481 58 T N -0.219 114.329 114.554 -0.011 0.000 2.916 58 T HA 0.829 5.187 4.350 0.014 0.000 0.298 58 T C -0.985 173.748 174.700 0.055 0.000 1.031 58 T CA -0.466 61.647 62.100 0.022 0.000 0.993 58 T CB 2.376 71.253 68.868 0.015 0.000 1.045 58 T HN 0.120 nan 8.240 nan 0.000 0.454 59 A N 2.370 125.249 122.820 0.099 0.000 2.520 59 A HA 0.808 5.136 4.320 0.014 0.000 0.298 59 A C -2.116 175.620 177.584 0.253 0.000 1.051 59 A CA -0.819 51.297 52.037 0.132 0.000 0.690 59 A CB 1.766 20.815 19.000 0.083 0.000 1.281 59 A HN 0.844 nan 8.150 nan 0.000 0.402 60 W N 3.549 124.863 121.300 0.023 0.000 3.036 60 W HA 0.400 5.068 4.660 0.013 0.000 0.337 60 W C -0.271 176.291 176.519 0.072 0.000 1.055 60 W CA -0.481 56.887 57.345 0.038 0.000 1.248 60 W CB 0.971 30.447 29.460 0.028 0.000 1.335 60 W HN 1.008 nan 8.180 nan 0.000 0.446 61 R N 2.430 122.678 120.500 -0.420 0.000 3.516 61 R HA -0.239 4.109 4.340 0.014 0.000 0.271 61 R C 0.968 177.291 176.300 0.039 0.000 1.098 61 R CA 0.941 56.893 56.100 -0.247 0.000 0.732 61 R CB -1.880 28.301 30.300 -0.198 0.000 1.152 61 R HN 0.462 nan 8.270 nan 0.000 0.455 62 A N 0.158 122.996 122.820 0.029 0.000 2.119 62 A HA -0.102 4.226 4.320 0.014 0.000 0.217 62 A C 1.296 178.934 177.584 0.090 0.000 1.153 62 A CA 1.187 53.274 52.037 0.083 0.000 0.692 62 A CB 0.115 19.154 19.000 0.065 0.000 0.799 62 A HN 0.289 nan 8.150 nan 0.000 0.458 63 D N 0.076 120.506 120.400 0.051 0.000 2.363 63 D HA 0.110 4.758 4.640 0.014 0.000 0.214 63 D C -0.005 176.315 176.300 0.033 0.000 1.093 63 D CA 0.092 54.114 54.000 0.038 0.000 0.837 63 D CB 0.273 41.074 40.800 0.003 0.000 0.948 63 D HN 0.581 nan 8.370 nan 0.000 0.507 64 E N 0.757 121.003 120.200 0.078 0.000 2.283 64 E HA 0.345 4.703 4.350 0.014 0.000 0.271 64 E C 0.213 176.804 176.600 -0.016 0.000 1.031 64 E CA -0.553 55.841 56.400 -0.010 0.000 0.868 64 E CB 1.816 31.479 29.700 -0.060 0.000 1.094 64 E HN -0.140 nan 8.360 nan 0.000 0.401 65 R N 1.436 121.800 120.500 -0.227 0.000 2.357 65 R HA 0.400 4.748 4.340 0.014 0.000 0.296 65 R C -0.863 175.102 176.300 -0.559 0.000 1.052 65 R CA -0.067 55.901 56.100 -0.221 0.000 0.988 65 R CB 0.520 30.716 30.300 -0.174 0.000 1.025 65 R HN 0.321 nan 8.270 nan 0.000 0.469 66 F N 2.249 122.082 119.950 -0.195 0.000 2.578 66 F HA 0.348 4.882 4.527 0.013 0.000 0.311 66 F C -2.082 173.505 175.800 -0.355 0.000 1.094 66 F CA -2.852 54.984 58.000 -0.273 0.000 0.923 66 F CB 1.908 40.665 39.000 -0.405 0.000 1.230 66 F HN 0.308 nan 8.300 nan 0.000 0.450 67 P HA 0.162 nan 4.420 nan 0.000 0.265 67 P C 0.505 177.728 177.300 -0.128 0.000 1.193 67 P CA 0.223 63.276 63.100 -0.077 0.000 0.765 67 P CB 0.593 32.290 31.700 -0.005 0.000 0.823 68 M N 2.032 121.595 119.600 -0.061 0.000 2.236 68 M HA -0.079 4.410 4.480 0.014 0.000 0.266 68 M C 0.998 177.430 176.300 0.219 0.000 1.070 68 M CA 1.311 56.654 55.300 0.072 0.000 1.137 68 M CB -0.442 32.246 32.600 0.147 0.000 1.378 68 M HN 0.431 nan 8.290 nan 0.000 0.426 69 M N -1.429 118.272 119.600 0.168 0.000 7.319 69 M HA -0.375 4.114 4.480 0.014 0.000 0.104 69 M C 1.134 177.621 176.300 0.313 0.000 0.480 69 M CA 1.362 56.780 55.300 0.196 0.000 1.311 69 M CB -1.436 31.259 32.600 0.158 0.000 0.421 69 M HN 0.024 nan 8.290 nan 0.000 0.263 70 S N -0.155 115.673 115.700 0.214 0.000 2.507 70 S HA -0.090 4.388 4.470 0.014 0.000 0.235 70 S C 1.651 176.283 174.600 0.054 0.000 0.988 70 S CA 1.489 59.768 58.200 0.132 0.000 0.944 70 S CB -0.752 62.473 63.200 0.041 0.000 0.762 70 S HN 0.803 nan 8.310 nan 0.000 0.526 71 T N 0.690 115.335 114.554 0.152 0.000 2.897 71 T HA -0.181 4.177 4.350 0.014 0.000 0.271 71 T C 1.567 176.346 174.700 0.132 0.000 1.084 71 T CA 1.201 63.386 62.100 0.141 0.000 1.123 71 T CB -0.900 68.116 68.868 0.247 0.000 0.865 71 T HN 0.583 nan 8.240 nan 0.000 0.496 72 F N 1.899 121.898 119.950 0.082 0.000 2.333 72 F HA 0.206 4.747 4.527 0.023 0.000 0.300 72 F C 1.909 177.733 175.800 0.039 0.000 1.083 72 F CA 0.479 58.513 58.000 0.057 0.000 1.395 72 F CB -0.507 38.507 39.000 0.024 0.000 1.056 72 F HN 0.064 nan 8.300 nan 0.000 0.529 73 K N 0.776 120.683 120.400 -0.822 0.000 2.283 73 K HA -0.043 4.286 4.320 0.014 0.000 0.202 73 K C 2.004 178.419 176.600 -0.308 0.000 1.048 73 K CA 1.089 56.901 56.287 -0.792 0.000 0.948 73 K CB -0.255 31.849 32.500 -0.660 0.000 0.742 73 K HN 0.283 nan 8.250 nan 0.000 0.458 74 V N 0.640 120.475 119.914 -0.132 0.000 2.307 74 V HA -0.228 3.900 4.120 0.014 0.000 0.245 74 V C 2.155 178.283 176.094 0.057 0.000 1.045 74 V CA 1.502 63.806 62.300 0.007 0.000 1.024 74 V CB -0.294 31.565 31.823 0.061 0.000 0.651 74 V HN 0.072 nan 8.190 nan 0.000 0.449 75 V N -0.052 119.914 119.914 0.087 0.000 2.343 75 V HA -0.254 3.874 4.120 0.014 0.000 0.247 75 V C 2.406 178.570 176.094 0.117 0.000 1.051 75 V CA 2.081 64.486 62.300 0.174 0.000 1.036 75 V CB -0.701 31.261 31.823 0.231 0.000 0.654 75 V HN 0.534 nan 8.190 nan 0.000 0.451 76 L N 0.140 121.383 121.223 0.033 0.000 2.012 76 L HA -0.199 4.149 4.340 0.014 0.000 0.210 76 L C 2.286 179.102 176.870 -0.090 0.000 1.073 76 L CA 2.341 57.163 54.840 -0.029 0.000 0.748 76 L CB -0.943 41.041 42.059 -0.124 0.000 0.891 76 L HN 0.360 nan 8.230 nan 0.000 0.431 77 c N 0.115 118.667 118.600 -0.080 0.000 2.468 77 c HA 0.121 4.700 4.570 0.014 0.000 0.277 77 c C 2.724 176.857 174.090 0.071 0.000 1.400 77 c CA 0.202 56.514 56.329 -0.028 0.000 1.770 77 c CB -1.819 40.650 42.510 -0.067 0.000 1.905 77 c HN 0.783 nan 8.230 nan 0.000 0.519 78 G N 0.883 109.724 108.800 0.067 0.000 2.418 78 G HA2 -0.091 3.877 3.960 0.014 0.000 0.217 78 G HA3 -0.091 3.877 3.960 0.014 0.000 0.217 78 G C 1.883 176.678 174.900 -0.175 0.000 1.158 78 G CA 1.051 46.201 45.100 0.084 0.000 0.771 78 G HN 0.575 nan 8.290 nan 0.000 0.545 79 A N 0.158 122.659 122.820 -0.530 0.000 1.902 79 A HA 0.051 4.379 4.320 0.014 0.000 0.217 79 A C 2.625 179.945 177.584 -0.441 0.000 1.181 79 A CA 1.907 53.322 52.037 -1.037 0.000 0.623 79 A CB -0.724 17.725 19.000 -0.919 0.000 0.818 79 A HN 0.270 nan 8.150 nan 0.000 0.443 80 V N 0.150 119.932 119.914 -0.220 0.000 2.255 80 V HA -0.300 3.828 4.120 0.014 0.000 0.247 80 V C 2.580 178.655 176.094 -0.032 0.000 1.051 80 V CA 2.169 64.414 62.300 -0.092 0.000 1.018 80 V CB -0.837 30.960 31.823 -0.043 0.000 0.641 80 V HN 0.579 nan 8.190 nan 0.000 0.445 81 L N -0.049 121.184 121.223 0.016 0.000 2.083 81 L HA -0.141 4.207 4.340 0.014 0.000 0.209 81 L C 2.694 179.576 176.870 0.020 0.000 1.083 81 L CA 1.400 56.272 54.840 0.053 0.000 0.752 81 L CB -0.769 41.344 42.059 0.091 0.000 0.899 81 L HN 0.365 nan 8.230 nan 0.000 0.433 82 A N 0.235 123.045 122.820 -0.016 0.000 1.933 82 A HA -0.200 4.129 4.320 0.014 0.000 0.218 82 A C 2.384 179.975 177.584 0.011 0.000 1.175 82 A CA 1.426 53.478 52.037 0.026 0.000 0.628 82 A CB -0.418 18.625 19.000 0.072 0.000 0.814 82 A HN 0.347 nan 8.150 nan 0.000 0.444 83 R N -0.712 119.769 120.500 -0.032 0.000 2.092 83 R HA -0.052 4.297 4.340 0.014 0.000 0.231 83 R C 1.997 178.303 176.300 0.010 0.000 1.119 83 R CA 1.306 57.401 56.100 -0.010 0.000 0.970 83 R CB -0.569 29.715 30.300 -0.026 0.000 0.864 83 R HN 0.391 nan 8.270 nan 0.000 0.440 84 V N 1.783 121.706 119.914 0.014 0.000 2.295 84 V HA -0.250 3.878 4.120 0.014 0.000 0.246 84 V C 1.570 177.678 176.094 0.023 0.000 1.049 84 V CA 1.982 64.296 62.300 0.024 0.000 1.024 84 V CB -0.460 31.385 31.823 0.036 0.000 0.648 84 V HN 0.240 nan 8.190 nan 0.000 0.447 85 D N 0.562 120.978 120.400 0.026 0.000 2.149 85 D HA -0.134 4.514 4.640 0.014 0.000 0.198 85 D C 2.055 178.371 176.300 0.027 0.000 0.990 85 D CA 1.701 55.717 54.000 0.027 0.000 0.839 85 D CB -0.264 40.558 40.800 0.037 0.000 0.948 85 D HN 0.483 nan 8.370 nan 0.000 0.460 86 A N -0.569 122.269 122.820 0.029 0.000 2.169 86 A HA 0.370 4.699 4.320 0.014 0.000 0.212 86 A C 1.855 179.453 177.584 0.023 0.000 1.153 86 A CA 1.258 53.313 52.037 0.029 0.000 0.756 86 A CB -0.165 18.855 19.000 0.034 0.000 0.813 86 A HN 0.272 nan 8.150 nan 0.000 0.471 87 G N -0.636 108.176 108.800 0.021 0.000 2.159 87 G HA2 -0.247 3.722 3.960 0.014 0.000 0.256 87 G HA3 -0.247 3.722 3.960 0.014 0.000 0.256 87 G C 0.381 175.293 174.900 0.020 0.000 0.977 87 G CA 0.545 45.657 45.100 0.020 0.000 0.652 87 G HN 0.461 nan 8.290 nan 0.000 0.531 88 D N 0.141 120.552 120.400 0.020 0.000 2.349 88 D HA 0.257 4.905 4.640 0.014 0.000 0.215 88 D C 0.949 177.259 176.300 0.018 0.000 1.016 88 D CA 1.223 55.234 54.000 0.019 0.000 0.870 88 D CB 0.654 41.465 40.800 0.018 0.000 0.917 88 D HN 0.615 nan 8.370 nan 0.000 0.524 89 E N -0.002 120.209 120.200 0.018 0.000 2.413 89 E HA 0.369 4.728 4.350 0.014 0.000 0.277 89 E C -1.768 174.847 176.600 0.025 0.000 0.958 89 E CA -0.634 55.778 56.400 0.020 0.000 0.779 89 E CB 1.437 31.146 29.700 0.015 0.000 1.278 89 E HN -0.311 nan 8.360 nan 0.000 0.456 90 Q N 1.820 121.637 119.800 0.029 0.000 2.331 90 Q HA 0.437 4.785 4.340 0.014 0.000 0.272 90 Q C 0.174 176.199 176.000 0.043 0.000 1.062 90 Q CA -0.365 55.458 55.803 0.033 0.000 0.806 90 Q CB 1.940 30.695 28.738 0.029 0.000 1.312 90 Q HN 0.611 nan 8.270 nan 0.000 0.431 91 L N 1.370 122.627 121.223 0.057 0.000 2.191 91 L HA -0.163 4.185 4.340 0.014 0.000 0.212 91 L C 1.878 178.783 176.870 0.058 0.000 1.103 91 L CA 1.210 56.099 54.840 0.082 0.000 0.769 91 L CB -0.127 42.007 42.059 0.125 0.000 0.908 91 L HN 0.787 nan 8.230 nan 0.000 0.438 92 E N 1.059 121.284 120.200 0.042 0.000 2.502 92 E HA -0.134 4.224 4.350 0.014 0.000 0.194 92 E C 0.894 177.507 176.600 0.021 0.000 1.062 92 E CA -0.129 56.288 56.400 0.029 0.000 0.867 92 E CB -0.077 29.638 29.700 0.026 0.000 0.888 92 E HN 0.366 nan 8.360 nan 0.000 0.510 93 R N 1.756 122.271 120.500 0.024 0.000 2.522 93 R HA 0.053 4.401 4.340 0.014 0.000 0.284 93 R C -0.387 175.919 176.300 0.009 0.000 1.032 93 R CA -0.081 56.033 56.100 0.023 0.000 1.049 93 R CB 0.520 30.837 30.300 0.028 0.000 0.956 93 R HN -0.183 nan 8.270 nan 0.000 0.422 94 K N 4.399 124.805 120.400 0.010 0.000 2.201 94 K HA 0.288 4.616 4.320 0.014 0.000 0.278 94 K C -0.815 175.764 176.600 -0.034 0.000 1.027 94 K CA -0.180 56.082 56.287 -0.042 0.000 0.909 94 K CB 0.798 33.278 32.500 -0.035 0.000 1.062 94 K HN 0.479 nan 8.250 nan 0.000 0.465 95 I N 4.833 125.353 120.570 -0.082 0.000 2.378 95 I HA 0.257 4.435 4.170 0.014 0.000 0.291 95 I C -0.122 175.959 176.117 -0.060 0.000 0.992 95 I CA -0.841 60.465 61.300 0.011 0.000 1.154 95 I CB 1.243 39.282 38.000 0.064 0.000 1.315 95 I HN 0.575 nan 8.210 nan 0.000 0.448 96 H N 5.986 125.127 119.070 0.120 0.000 2.499 96 H HA 0.551 5.115 4.556 0.013 0.000 0.340 96 H C -1.231 174.173 175.328 0.126 0.000 1.148 96 H CA -0.318 55.748 56.048 0.029 0.000 1.215 96 H CB 2.154 31.893 29.762 -0.039 0.000 1.529 96 H HN 0.540 nan 8.280 nan 0.000 0.510 97 Y N -1.110 119.257 120.300 0.113 0.000 2.705 97 Y HA 0.636 5.195 4.550 0.015 0.000 0.332 97 Y C -0.917 175.013 175.900 0.051 0.000 1.221 97 Y CA -1.277 56.859 58.100 0.061 0.000 1.059 97 Y CB 1.176 39.656 38.460 0.032 0.000 1.298 97 Y HN 0.314 nan 8.280 nan 0.000 0.459 98 R N -0.016 120.606 120.500 0.204 0.000 2.922 98 R HA 0.318 4.666 4.340 0.014 0.000 0.256 98 R C 0.800 177.174 176.300 0.123 0.000 1.138 98 R CA -0.973 55.181 56.100 0.091 0.000 0.995 98 R CB 1.181 31.511 30.300 0.050 0.000 1.226 98 R HN 0.874 nan 8.270 nan 0.000 0.481 99 Q N 1.171 121.010 119.800 0.065 0.000 2.133 99 Q HA -0.242 4.106 4.340 0.014 0.000 0.208 99 Q C 1.696 177.726 176.000 0.050 0.000 0.991 99 Q CA 2.267 58.104 55.803 0.056 0.000 0.867 99 Q CB -0.014 28.740 28.738 0.027 0.000 0.911 99 Q HN 0.599 nan 8.270 nan 0.000 0.417 100 Q N 0.008 119.830 119.800 0.037 0.000 2.291 100 Q HA -0.134 4.214 4.340 0.014 0.000 0.206 100 Q C 0.695 176.702 176.000 0.011 0.000 0.976 100 Q CA 1.392 57.204 55.803 0.015 0.000 0.875 100 Q CB -0.013 28.726 28.738 0.002 0.000 0.927 100 Q HN 0.242 nan 8.270 nan 0.000 0.450 101 D N 0.667 121.094 120.400 0.046 0.000 2.355 101 D HA 0.108 4.757 4.640 0.014 0.000 0.218 101 D C 0.184 176.492 176.300 0.014 0.000 1.004 101 D CA 0.277 54.293 54.000 0.028 0.000 0.880 101 D CB 0.292 41.140 40.800 0.079 0.000 0.911 101 D HN 0.296 nan 8.370 nan 0.000 0.528 102 L N 1.586 122.831 121.223 0.037 0.000 2.349 102 L HA 0.214 4.563 4.340 0.014 0.000 0.275 102 L C 0.458 177.338 176.870 0.017 0.000 1.115 102 L CA -0.606 54.250 54.840 0.027 0.000 0.820 102 L CB 1.467 43.554 42.059 0.046 0.000 1.135 102 L HN -0.200 nan 8.230 nan 0.000 0.445 103 V N 0.102 120.029 119.914 0.022 0.000 3.096 103 V HA 0.493 4.621 4.120 0.014 0.000 0.319 103 V C -0.019 176.105 176.094 0.050 0.000 1.103 103 V CA -1.397 60.926 62.300 0.038 0.000 1.016 103 V CB 1.449 33.307 31.823 0.058 0.000 1.090 103 V HN 0.631 nan 8.190 nan 0.000 0.449 104 K N 0.756 121.196 120.400 0.066 0.000 2.527 104 K HA 0.104 4.432 4.320 0.014 0.000 0.278 104 K C -0.613 176.082 176.600 0.158 0.000 0.981 104 K CA 0.681 57.023 56.287 0.092 0.000 1.009 104 K CB -0.284 32.276 32.500 0.101 0.000 0.895 104 K HN 0.900 nan 8.250 nan 0.000 0.493 105 Y N 0.579 120.892 120.300 0.023 0.000 2.947 105 Y HA -0.292 4.264 4.550 0.009 0.000 0.124 105 Y C -1.022 174.888 175.900 0.016 0.000 1.908 105 Y CA 0.437 58.549 58.100 0.020 0.000 0.975 105 Y CB -1.261 37.213 38.460 0.023 0.000 1.591 105 Y HN 0.584 nan 8.280 nan 0.000 0.340 106 S N 4.675 120.153 115.700 -0.369 0.000 2.407 106 S HA 0.201 4.679 4.470 0.014 0.000 0.166 106 S C -1.409 173.047 174.600 -0.240 0.000 1.445 106 S CA -0.142 57.935 58.200 -0.204 0.000 1.260 106 S CB 1.111 64.264 63.200 -0.079 0.000 1.401 106 S HN 0.455 nan 8.310 nan 0.000 0.379 107 P HA -0.089 nan 4.420 nan 0.000 0.215 107 P C 1.337 178.578 177.300 -0.099 0.000 1.153 107 P CA 1.030 63.983 63.100 -0.244 0.000 0.853 107 P CB 0.112 31.670 31.700 -0.237 0.000 0.788 108 V N 0.876 120.765 119.914 -0.042 0.000 2.379 108 V HA -0.129 3.999 4.120 0.014 0.000 0.243 108 V C 2.937 179.114 176.094 0.139 0.000 1.035 108 V CA 2.186 64.523 62.300 0.060 0.000 1.035 108 V CB -1.583 30.286 31.823 0.076 0.000 0.673 108 V HN 0.234 nan 8.190 nan 0.000 0.457 109 S N -0.104 115.643 115.700 0.078 0.000 2.399 109 S HA -0.230 4.249 4.470 0.014 0.000 0.231 109 S C 1.916 176.650 174.600 0.224 0.000 1.022 109 S CA 1.501 59.785 58.200 0.140 0.000 0.983 109 S CB -0.416 62.731 63.200 -0.088 0.000 0.803 109 S HN 0.631 nan 8.310 nan 0.000 0.480 110 E N 2.002 122.253 120.200 0.085 0.000 2.072 110 E HA -0.173 4.185 4.350 0.014 0.000 0.191 110 E C 2.099 178.710 176.600 0.019 0.000 0.985 110 E CA 0.947 57.384 56.400 0.061 0.000 0.801 110 E CB -0.293 29.399 29.700 -0.013 0.000 0.750 110 E HN 0.510 nan 8.360 nan 0.000 0.452 111 K N 0.238 120.610 120.400 -0.047 0.000 2.103 111 K HA -0.182 4.146 4.320 0.014 0.000 0.207 111 K C 0.960 177.409 176.600 -0.252 0.000 1.048 111 K CA 1.369 57.546 56.287 -0.182 0.000 0.930 111 K CB -0.257 32.072 32.500 -0.286 0.000 0.716 111 K HN 0.280 nan 8.250 nan 0.000 0.444 112 H N 0.110 119.213 119.070 0.055 0.000 2.537 112 H HA 0.155 4.718 4.556 0.013 0.000 0.295 112 H C 1.368 176.667 175.328 -0.049 0.000 1.054 112 H CA -0.317 55.753 56.048 0.036 0.000 1.156 112 H CB 0.322 30.129 29.762 0.075 0.000 1.468 112 H HN 0.078 nan 8.280 nan 0.000 0.551 113 L N 0.115 121.343 121.223 0.008 0.000 2.043 113 L HA -0.239 4.109 4.340 0.014 0.000 0.212 113 L C 2.299 179.030 176.870 -0.232 0.000 1.075 113 L CA 1.505 56.240 54.840 -0.175 0.000 0.752 113 L CB -0.276 41.759 42.059 -0.040 0.000 0.891 113 L HN 0.485 nan 8.230 nan 0.000 0.432 114 A N -1.015 121.747 122.820 -0.097 0.000 1.970 114 A HA -0.157 4.171 4.320 0.014 0.000 0.216 114 A C 1.654 179.230 177.584 -0.013 0.000 1.170 114 A CA 1.554 53.557 52.037 -0.056 0.000 0.645 114 A CB -0.215 18.768 19.000 -0.028 0.000 0.816 114 A HN 0.424 nan 8.150 nan 0.000 0.447 115 D N -1.326 119.078 120.400 0.007 0.000 2.355 115 D HA 0.352 5.000 4.640 0.014 0.000 0.206 115 D C 1.217 177.501 176.300 -0.026 0.000 1.010 115 D CA 1.212 55.247 54.000 0.057 0.000 0.875 115 D CB 0.133 41.000 40.800 0.113 0.000 0.966 115 D HN 0.607 nan 8.370 nan 0.000 0.512 116 G N 0.568 109.267 108.800 -0.169 0.000 2.829 116 G HA2 -0.178 3.790 3.960 0.014 0.000 0.628 116 G HA3 -0.178 3.790 3.960 0.014 0.000 0.628 116 G C -0.559 174.260 174.900 -0.135 0.000 1.412 116 G CA -0.356 44.532 45.100 -0.354 0.000 0.864 116 G HN 0.083 nan 8.290 nan 0.000 0.544 117 M N 0.439 120.003 119.600 -0.061 0.000 2.501 117 M HA 0.498 4.986 4.480 0.014 0.000 0.293 117 M C 0.671 176.918 176.300 -0.088 0.000 1.192 117 M CA -0.411 54.839 55.300 -0.084 0.000 0.886 117 M CB 2.641 35.230 32.600 -0.018 0.000 1.710 117 M HN 1.109 nan 8.290 nan 0.000 0.457 118 T N -1.217 113.283 114.554 -0.090 0.000 2.868 118 T HA 0.279 4.637 4.350 0.014 0.000 0.292 118 T C 1.111 175.786 174.700 -0.042 0.000 1.028 118 T CA -0.853 61.218 62.100 -0.050 0.000 1.059 118 T CB 0.857 69.710 68.868 -0.025 0.000 0.991 118 T HN 0.418 nan 8.240 nan 0.000 0.531 119 V N 2.574 122.477 119.914 -0.018 0.000 2.324 119 V HA -0.101 4.027 4.120 0.014 0.000 0.250 119 V C 2.878 178.954 176.094 -0.030 0.000 1.060 119 V CA 2.447 64.733 62.300 -0.024 0.000 1.042 119 V CB -1.591 30.235 31.823 0.006 0.000 0.650 119 V HN 1.127 nan 8.190 nan 0.000 0.450 120 G N -0.808 108.021 108.800 0.048 0.000 2.402 120 G HA2 -0.217 3.751 3.960 0.014 0.000 0.216 120 G HA3 -0.217 3.751 3.960 0.014 0.000 0.216 120 G C 1.464 176.383 174.900 0.032 0.000 1.162 120 G CA 0.788 45.984 45.100 0.160 0.000 0.777 120 G HN 0.565 nan 8.290 nan 0.000 0.539 121 E N -0.067 120.121 120.200 -0.020 0.000 2.110 121 E HA -0.021 4.337 4.350 0.014 0.000 0.193 121 E C 2.520 179.026 176.600 -0.157 0.000 0.988 121 E CA 0.430 56.783 56.400 -0.078 0.000 0.804 121 E CB -0.143 29.492 29.700 -0.109 0.000 0.745 121 E HN 0.387 nan 8.360 nan 0.000 0.458 122 L N 0.015 121.136 121.223 -0.169 0.000 2.056 122 L HA -0.213 4.135 4.340 0.014 0.000 0.207 122 L C 2.516 179.188 176.870 -0.330 0.000 1.078 122 L CA 0.717 55.434 54.840 -0.206 0.000 0.749 122 L CB -0.310 41.650 42.059 -0.166 0.000 0.901 122 L HN 0.310 nan 8.230 nan 0.000 0.433 123 c N -0.439 117.862 118.600 -0.498 0.000 2.429 123 c HA -0.138 4.441 4.570 0.014 0.000 0.277 123 c C 3.144 176.601 174.090 -1.056 0.000 1.262 123 c CA 0.720 56.510 56.329 -0.898 0.000 1.733 123 c CB -0.915 40.687 42.510 -1.513 0.000 2.010 123 c HN 0.620 nan 8.230 nan 0.000 0.483 124 A N 0.302 122.555 122.820 -0.945 0.000 1.908 124 A HA -0.001 4.327 4.320 0.014 0.000 0.218 124 A C 2.334 179.743 177.584 -0.291 0.000 1.181 124 A CA 2.190 53.880 52.037 -0.578 0.000 0.627 124 A CB -0.841 18.081 19.000 -0.130 0.000 0.818 124 A HN 0.596 nan 8.150 nan 0.000 0.445 125 A N -0.314 122.366 122.820 -0.234 0.000 1.898 125 A HA 0.225 4.554 4.320 0.014 0.000 0.216 125 A C 2.503 180.006 177.584 -0.135 0.000 1.181 125 A CA 1.942 53.902 52.037 -0.129 0.000 0.620 125 A CB -0.967 17.978 19.000 -0.092 0.000 0.819 125 A HN 1.006 nan 8.150 nan 0.000 0.442 126 A N -0.129 122.563 122.820 -0.213 0.000 1.873 126 A HA -0.043 4.285 4.320 0.014 0.000 0.215 126 A C 2.143 179.615 177.584 -0.186 0.000 1.186 126 A CA 1.570 53.489 52.037 -0.196 0.000 0.616 126 A CB -0.540 18.299 19.000 -0.269 0.000 0.823 126 A HN 0.476 nan 8.150 nan 0.000 0.442 127 I N -0.232 120.197 120.570 -0.235 0.000 2.277 127 I HA -0.163 4.015 4.170 0.014 0.000 0.243 127 I C 2.770 178.847 176.117 -0.068 0.000 1.094 127 I CA 1.771 62.982 61.300 -0.148 0.000 1.393 127 I CB -0.317 37.612 38.000 -0.119 0.000 1.078 127 I HN 0.530 nan 8.210 nan 0.000 0.417 128 T N -2.084 112.434 114.554 -0.060 0.000 3.043 128 T HA 0.056 4.414 4.350 0.014 0.000 0.263 128 T C 1.427 176.131 174.700 0.007 0.000 1.094 128 T CA 0.596 62.693 62.100 -0.004 0.000 1.127 128 T CB 0.258 69.141 68.868 0.026 0.000 0.905 128 T HN 0.088 nan 8.240 nan 0.000 0.490 129 M N 0.220 119.824 119.600 0.006 0.000 2.289 129 M HA 0.382 4.870 4.480 0.014 0.000 0.335 129 M C 0.568 176.932 176.300 0.107 0.000 0.961 129 M CA 0.030 55.368 55.300 0.063 0.000 1.018 129 M CB 0.208 32.850 32.600 0.071 0.000 1.678 129 M HN 0.241 nan 8.290 nan 0.000 0.589 130 S N 2.450 118.173 115.700 0.038 0.000 3.641 130 S HA -0.129 4.349 4.470 0.014 0.000 0.346 130 S C 0.159 174.846 174.600 0.144 0.000 1.074 130 S CA 0.660 58.885 58.200 0.041 0.000 1.026 130 S CB -1.420 61.779 63.200 -0.002 0.000 0.908 130 S HN 0.615 nan 8.310 nan 0.000 0.479 131 D N 0.983 121.444 120.400 0.102 0.000 2.363 131 D HA 0.095 4.744 4.640 0.014 0.000 0.263 131 D C 1.180 177.521 176.300 0.068 0.000 1.258 131 D CA -0.109 53.950 54.000 0.097 0.000 0.907 131 D CB 0.319 41.122 40.800 0.005 0.000 1.107 131 D HN 0.230 nan 8.370 nan 0.000 0.495 132 N N 1.891 120.667 118.700 0.127 0.000 2.171 132 N HA -0.119 4.629 4.740 0.014 0.000 0.184 132 N C 1.636 177.191 175.510 0.075 0.000 1.021 132 N CA 0.706 53.829 53.050 0.122 0.000 0.854 132 N CB -0.042 38.540 38.487 0.159 0.000 0.994 132 N HN 0.296 nan 8.380 nan 0.000 0.426 133 S N 0.911 116.623 115.700 0.020 0.000 2.402 133 S HA -0.001 4.477 4.470 0.014 0.000 0.229 133 S C 2.087 176.625 174.600 -0.103 0.000 1.021 133 S CA 0.891 59.066 58.200 -0.040 0.000 0.974 133 S CB -0.207 62.938 63.200 -0.091 0.000 0.800 133 S HN 0.469 nan 8.310 nan 0.000 0.484 134 A N 1.848 124.599 122.820 -0.115 0.000 1.883 134 A HA 0.016 4.344 4.320 0.014 0.000 0.217 134 A C 2.381 179.910 177.584 -0.091 0.000 1.186 134 A CA 1.809 53.758 52.037 -0.147 0.000 0.624 134 A CB -1.174 17.744 19.000 -0.138 0.000 0.822 134 A HN 0.523 nan 8.150 nan 0.000 0.444 135 A N 0.011 122.810 122.820 -0.035 0.000 1.902 135 A HA -0.209 4.119 4.320 0.014 0.000 0.217 135 A C 1.936 179.598 177.584 0.130 0.000 1.181 135 A CA 1.969 54.017 52.037 0.018 0.000 0.623 135 A CB -0.667 18.375 19.000 0.071 0.000 0.818 135 A HN 0.538 nan 8.150 nan 0.000 0.443 136 N N -0.078 118.726 118.700 0.173 0.000 2.120 136 N HA -0.099 4.649 4.740 0.014 0.000 0.188 136 N C 1.461 177.121 175.510 0.250 0.000 1.024 136 N CA 1.016 54.252 53.050 0.311 0.000 0.852 136 N CB -0.399 38.244 38.487 0.260 0.000 1.003 136 N HN 0.276 nan 8.380 nan 0.000 0.424 137 L N 0.824 122.087 121.223 0.066 0.000 2.046 137 L HA -0.048 4.300 4.340 0.014 0.000 0.208 137 L C 2.126 179.025 176.870 0.049 0.000 1.077 137 L CA 1.171 56.023 54.840 0.020 0.000 0.747 137 L CB -1.281 40.705 42.059 -0.122 0.000 0.896 137 L HN 0.199 nan 8.230 nan 0.000 0.432 138 L N -1.598 119.632 121.223 0.012 0.000 2.056 138 L HA -0.213 4.135 4.340 0.014 0.000 0.207 138 L C 2.541 179.427 176.870 0.027 0.000 1.078 138 L CA 0.714 55.549 54.840 -0.009 0.000 0.749 138 L CB -0.477 41.539 42.059 -0.071 0.000 0.901 138 L HN 0.198 nan 8.230 nan 0.000 0.433 139 L N -0.172 121.091 121.223 0.067 0.000 2.043 139 L HA -0.278 4.070 4.340 0.014 0.000 0.212 139 L C 2.828 179.722 176.870 0.041 0.000 1.075 139 L CA 1.363 56.196 54.840 -0.012 0.000 0.752 139 L CB -0.532 41.429 42.059 -0.164 0.000 0.891 139 L HN 0.301 nan 8.230 nan 0.000 0.432 140 A N -0.451 122.528 122.820 0.266 0.000 1.972 140 A HA -0.230 4.098 4.320 0.014 0.000 0.219 140 A C 2.340 180.009 177.584 0.142 0.000 1.169 140 A CA 2.125 54.348 52.037 0.310 0.000 0.635 140 A CB -0.885 18.285 19.000 0.283 0.000 0.810 140 A HN 0.563 nan 8.150 nan 0.000 0.446 141 T N -2.090 112.512 114.554 0.081 0.000 2.995 141 T HA -0.015 4.344 4.350 0.014 0.000 0.269 141 T C 1.238 175.947 174.700 0.015 0.000 1.091 141 T CA 1.413 63.538 62.100 0.041 0.000 1.128 141 T CB -0.617 68.263 68.868 0.020 0.000 0.891 141 T HN 0.842 nan 8.240 nan 0.000 0.492 142 V N -2.242 117.670 119.914 -0.004 0.000 3.444 142 V HA 0.719 4.847 4.120 0.014 0.000 0.308 142 V C 1.388 177.472 176.094 -0.016 0.000 1.371 142 V CA -0.133 62.146 62.300 -0.035 0.000 1.141 142 V CB -0.912 30.857 31.823 -0.091 0.000 1.037 142 V HN 0.708 nan 8.190 nan 0.000 0.433 143 G N -0.732 108.078 108.800 0.018 0.000 2.149 143 G HA2 0.213 4.181 3.960 0.014 0.000 0.235 143 G HA3 0.213 4.181 3.960 0.014 0.000 0.235 143 G C 1.118 176.020 174.900 0.004 0.000 1.018 143 G CA 0.162 45.283 45.100 0.036 0.000 0.728 143 G HN 2.339 nan 8.290 nan 0.000 0.508 144 G N -1.055 107.704 108.800 -0.069 0.000 2.750 144 G HA2 0.036 4.004 3.960 0.014 0.000 0.228 144 G HA3 0.036 4.004 3.960 0.014 0.000 0.228 144 G C -0.716 173.932 174.900 -0.420 0.000 1.367 144 G CA 0.296 45.171 45.100 -0.374 0.000 0.871 144 G HN 0.637 nan 8.290 nan 0.000 0.560 145 P HA -0.096 nan 4.420 nan 0.000 0.216 145 P C 2.335 179.517 177.300 -0.196 0.000 1.157 145 P CA 3.308 66.159 63.100 -0.415 0.000 0.880 145 P CB -0.197 31.227 31.700 -0.460 0.000 0.791 146 A N -0.408 122.334 122.820 -0.130 0.000 1.908 146 A HA -0.114 4.214 4.320 0.014 0.000 0.218 146 A C 2.500 180.070 177.584 -0.025 0.000 1.181 146 A CA 2.177 54.184 52.037 -0.051 0.000 0.627 146 A CB -1.869 17.123 19.000 -0.013 0.000 0.818 146 A HN 0.296 nan 8.150 nan 0.000 0.445 147 G N -0.548 108.235 108.800 -0.029 0.000 2.408 147 G HA2 -0.082 3.886 3.960 0.014 0.000 0.217 147 G HA3 -0.082 3.886 3.960 0.014 0.000 0.217 147 G C 1.471 176.392 174.900 0.035 0.000 1.150 147 G CA 1.120 46.225 45.100 0.007 0.000 0.776 147 G HN 0.460 nan 8.290 nan 0.000 0.542 148 L N 0.935 122.155 121.223 -0.004 0.000 2.093 148 L HA 0.057 4.406 4.340 0.014 0.000 0.208 148 L C 2.865 179.810 176.870 0.125 0.000 1.085 148 L CA 2.260 57.138 54.840 0.063 0.000 0.755 148 L CB -0.791 41.278 42.059 0.016 0.000 0.904 148 L HN 0.154 nan 8.230 nan 0.000 0.435 149 T N -0.261 114.318 114.554 0.040 0.000 2.821 149 T HA -0.113 4.245 4.350 0.014 0.000 0.267 149 T C 1.916 176.646 174.700 0.050 0.000 1.046 149 T CA 1.154 63.274 62.100 0.034 0.000 1.139 149 T CB -0.448 68.412 68.868 -0.013 0.000 0.871 149 T HN 0.500 nan 8.240 nan 0.000 0.454 150 A N 1.115 123.971 122.820 0.060 0.000 1.933 150 A HA -0.051 4.277 4.320 0.014 0.000 0.218 150 A C 1.982 179.626 177.584 0.100 0.000 1.175 150 A CA 1.336 53.411 52.037 0.064 0.000 0.628 150 A CB -0.927 18.110 19.000 0.062 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.444 151 F N 0.498 120.450 119.950 0.003 0.000 2.102 151 F HA -0.127 4.407 4.527 0.012 0.000 0.298 151 F C 1.854 177.664 175.800 0.015 0.000 1.105 151 F CA 1.634 59.641 58.000 0.012 0.000 1.239 151 F CB -0.420 38.590 39.000 0.017 0.000 0.991 151 F HN 0.144 nan 8.300 nan 0.000 0.474 152 L N 0.138 121.339 121.223 -0.036 0.000 2.013 152 L HA -0.276 4.072 4.340 0.014 0.000 0.212 152 L C 2.783 179.564 176.870 -0.148 0.000 1.073 152 L CA 1.376 56.139 54.840 -0.127 0.000 0.753 152 L CB -0.629 41.436 42.059 0.009 0.000 0.890 152 L HN 0.060 nan 8.230 nan 0.000 0.432 153 R N -0.387 120.065 120.500 -0.080 0.000 2.075 153 R HA -0.180 4.168 4.340 0.014 0.000 0.232 153 R C 2.076 178.322 176.300 -0.091 0.000 1.126 153 R CA 1.220 57.281 56.100 -0.065 0.000 0.963 153 R CB -0.780 29.502 30.300 -0.030 0.000 0.858 153 R HN 0.526 nan 8.270 nan 0.000 0.435 154 Q N 1.253 120.988 119.800 -0.108 0.000 2.135 154 Q HA -0.142 4.206 4.340 0.014 0.000 0.204 154 Q C 1.894 177.792 176.000 -0.170 0.000 0.981 154 Q CA 1.671 57.407 55.803 -0.111 0.000 0.856 154 Q CB -0.072 28.620 28.738 -0.076 0.000 0.902 154 Q HN 0.530 nan 8.270 nan 0.000 0.425 155 I N -4.225 116.169 120.570 -0.293 0.000 3.684 155 I HA 0.335 4.513 4.170 0.014 0.000 0.304 155 I C 0.967 176.992 176.117 -0.154 0.000 1.278 155 I CA 0.769 61.911 61.300 -0.264 0.000 1.272 155 I CB 0.150 37.892 38.000 -0.430 0.000 1.029 155 I HN 0.251 nan 8.210 nan 0.000 0.458 156 G N 1.537 110.265 108.800 -0.121 0.000 2.131 156 G HA2 -0.259 3.709 3.960 0.014 0.000 0.223 156 G HA3 -0.259 3.709 3.960 0.014 0.000 0.223 156 G C -0.239 174.626 174.900 -0.058 0.000 0.990 156 G CA 0.199 45.255 45.100 -0.073 0.000 0.671 156 G HN 0.565 nan 8.290 nan 0.000 0.521 157 D N 0.547 120.905 120.400 -0.070 0.000 2.380 157 D HA 0.348 4.997 4.640 0.014 0.000 0.230 157 D C 0.829 177.110 176.300 -0.032 0.000 1.154 157 D CA -0.543 53.433 54.000 -0.040 0.000 0.859 157 D CB 0.177 40.957 40.800 -0.034 0.000 1.045 157 D HN 0.101 nan 8.370 nan 0.000 0.495 158 N N 2.852 121.539 118.700 -0.022 0.000 2.235 158 N HA 0.047 4.795 4.740 0.014 0.000 0.209 158 N C 0.855 176.357 175.510 -0.014 0.000 1.122 158 N CA 0.051 53.089 53.050 -0.019 0.000 0.845 158 N CB 1.329 39.805 38.487 -0.019 0.000 1.004 158 N HN 0.260 nan 8.380 nan 0.000 0.499 159 V N -0.613 119.297 119.914 -0.008 0.000 3.029 159 V HA 0.085 4.213 4.120 0.014 0.000 0.230 159 V C 0.745 176.837 176.094 -0.004 0.000 1.254 159 V CA 0.543 62.840 62.300 -0.005 0.000 1.276 159 V CB -0.130 31.696 31.823 0.004 0.000 1.080 159 V HN 0.026 nan 8.190 nan 0.000 0.495 160 T N 4.406 118.964 114.554 0.007 0.000 2.928 160 T HA 0.323 4.681 4.350 0.014 0.000 0.305 160 T C -0.027 174.672 174.700 -0.001 0.000 1.035 160 T CA 0.331 62.439 62.100 0.013 0.000 1.145 160 T CB -0.043 68.850 68.868 0.042 0.000 0.963 160 T HN 0.614 nan 8.240 nan 0.000 0.545 161 R N 1.874 122.364 120.500 -0.018 0.000 2.548 161 R HA 0.684 5.032 4.340 0.014 0.000 0.280 161 R C -1.923 174.333 176.300 -0.073 0.000 1.061 161 R CA -1.087 54.990 56.100 -0.038 0.000 0.915 161 R CB 0.960 31.234 30.300 -0.043 0.000 1.210 161 R HN 0.406 nan 8.270 nan 0.000 0.442 162 L N 2.234 123.396 121.223 -0.102 0.000 2.322 162 L HA 0.437 4.786 4.340 0.014 0.000 0.281 162 L C -0.318 176.436 176.870 -0.193 0.000 1.014 162 L CA 0.142 54.863 54.840 -0.199 0.000 0.815 162 L CB 1.743 43.622 42.059 -0.299 0.000 1.247 162 L HN 0.844 nan 8.230 nan 0.000 0.421 163 D N 2.813 123.091 120.400 -0.202 0.000 2.461 163 D HA 0.182 4.830 4.640 0.014 0.000 0.266 163 D C 0.244 176.458 176.300 -0.143 0.000 1.085 163 D CA 0.168 54.084 54.000 -0.140 0.000 0.887 163 D CB 1.120 41.867 40.800 -0.088 0.000 1.309 163 D HN 0.438 nan 8.370 nan 0.000 0.498 164 R N -0.468 119.921 120.500 -0.186 0.000 2.930 164 R HA 0.481 4.829 4.340 0.014 0.000 0.257 164 R C -1.092 175.086 176.300 -0.204 0.000 1.107 164 R CA -0.783 55.266 56.100 -0.085 0.000 0.999 164 R CB 1.500 31.800 30.300 0.001 0.000 1.209 164 R HN -0.143 nan 8.270 nan 0.000 0.486 165 W N 0.361 121.605 121.300 -0.094 0.000 2.481 165 W HA 0.322 4.978 4.660 -0.006 0.000 0.369 165 W C 0.263 176.753 176.519 -0.048 0.000 1.235 165 W CA -0.515 56.787 57.345 -0.073 0.000 1.344 165 W CB 0.405 29.848 29.460 -0.029 0.000 1.360 165 W HN 0.153 nan 8.180 nan 0.000 0.658 166 E N 0.558 120.917 120.200 0.264 0.000 2.392 166 E HA 0.034 4.392 4.350 0.014 0.000 0.264 166 E C 0.938 177.632 176.600 0.157 0.000 1.024 166 E CA 0.499 57.011 56.400 0.187 0.000 0.903 166 E CB 0.854 30.676 29.700 0.203 0.000 0.963 166 E HN 0.517 nan 8.360 nan 0.000 0.432 167 T N -1.066 113.554 114.554 0.110 0.000 3.069 167 T HA 0.097 4.455 4.350 0.014 0.000 0.252 167 T C 1.002 175.744 174.700 0.071 0.000 1.053 167 T CA -0.161 61.997 62.100 0.097 0.000 0.964 167 T CB 0.142 69.060 68.868 0.084 0.000 1.005 167 T HN 0.178 nan 8.240 nan 0.000 0.532 168 E N 1.910 122.152 120.200 0.071 0.000 2.204 168 E HA -0.009 4.350 4.350 0.014 0.000 0.195 168 E C 1.807 178.420 176.600 0.022 0.000 0.990 168 E CA 0.813 57.241 56.400 0.047 0.000 0.821 168 E CB -0.657 29.076 29.700 0.055 0.000 0.750 168 E HN 0.693 nan 8.360 nan 0.000 0.477 169 L N -0.719 120.507 121.223 0.005 0.000 2.450 169 L HA -0.005 4.343 4.340 0.014 0.000 0.224 169 L C 1.107 177.965 176.870 -0.020 0.000 1.149 169 L CA 1.393 56.201 54.840 -0.053 0.000 0.816 169 L CB -0.326 41.631 42.059 -0.170 0.000 0.932 169 L HN -0.050 nan 8.230 nan 0.000 0.449 170 N N 0.398 119.109 118.700 0.019 0.000 2.398 170 N HA -0.084 4.665 4.740 0.014 0.000 0.188 170 N C 1.546 177.071 175.510 0.024 0.000 1.122 170 N CA 0.591 53.661 53.050 0.034 0.000 0.866 170 N CB 0.096 38.614 38.487 0.051 0.000 0.970 170 N HN 0.650 nan 8.380 nan 0.000 0.462 171 E N 1.384 121.592 120.200 0.014 0.000 2.118 171 E HA -0.133 4.225 4.350 0.014 0.000 0.195 171 E C 0.211 176.815 176.600 0.007 0.000 0.992 171 E CA 0.989 57.396 56.400 0.011 0.000 0.804 171 E CB -0.034 29.669 29.700 0.006 0.000 0.741 171 E HN 0.238 nan 8.360 nan 0.000 0.458 172 A N -0.057 122.762 122.820 -0.001 0.000 2.687 172 A HA -0.186 4.142 4.320 0.014 0.000 0.299 172 A C -0.117 177.460 177.584 -0.010 0.000 1.497 172 A CA 0.357 52.392 52.037 -0.004 0.000 0.751 172 A CB -1.974 17.036 19.000 0.017 0.000 1.048 172 A HN 0.234 nan 8.150 nan 0.000 0.464 173 L N 1.358 122.570 121.223 -0.017 0.000 2.499 173 L HA 0.302 4.650 4.340 0.014 0.000 0.273 173 L C -1.404 175.447 176.870 -0.033 0.000 1.195 173 L CA -1.275 53.553 54.840 -0.020 0.000 0.882 173 L CB -0.216 41.831 42.059 -0.020 0.000 1.133 173 L HN 0.357 nan 8.230 nan 0.000 0.483 174 P HA 0.099 nan 4.420 nan 0.000 0.263 174 P C 0.836 178.104 177.300 -0.053 0.000 1.195 174 P CA 0.717 63.791 63.100 -0.043 0.000 0.762 174 P CB 0.563 32.245 31.700 -0.030 0.000 0.799 175 G N 2.244 110.998 108.800 -0.077 0.000 2.212 175 G HA2 -0.250 3.718 3.960 0.014 0.000 0.266 175 G HA3 -0.250 3.718 3.960 0.014 0.000 0.266 175 G C 0.166 175.023 174.900 -0.073 0.000 0.978 175 G CA 0.233 45.285 45.100 -0.080 0.000 0.632 175 G HN 0.670 nan 8.290 nan 0.000 0.537 176 D N 0.761 121.121 120.400 -0.066 0.000 2.343 176 D HA 0.616 5.264 4.640 0.014 0.000 0.255 176 D C 1.395 177.653 176.300 -0.070 0.000 1.187 176 D CA 0.512 54.477 54.000 -0.057 0.000 0.875 176 D CB 0.886 41.659 40.800 -0.045 0.000 1.136 176 D HN 0.436 nan 8.370 nan 0.000 0.469 177 A N 5.224 128.006 122.820 -0.065 0.000 2.167 177 A HA -0.022 4.306 4.320 0.014 0.000 0.214 177 A C 1.216 178.760 177.584 -0.066 0.000 1.151 177 A CA 0.280 52.276 52.037 -0.070 0.000 0.735 177 A CB -0.079 18.885 19.000 -0.060 0.000 0.802 177 A HN 0.572 nan 8.150 nan 0.000 0.467 178 R N 1.126 121.590 120.500 -0.060 0.000 2.570 178 R HA 0.134 4.483 4.340 0.014 0.000 0.277 178 R C -0.482 175.772 176.300 -0.077 0.000 1.039 178 R CA 0.471 56.533 56.100 -0.064 0.000 1.065 178 R CB 0.031 30.298 30.300 -0.054 0.000 0.964 178 R HN 0.373 nan 8.270 nan 0.000 0.428 179 D N 0.158 120.502 120.400 -0.095 0.000 2.800 179 D HA -0.149 4.499 4.640 0.014 0.000 0.232 179 D C -0.243 176.004 176.300 -0.088 0.000 1.137 179 D CA 1.716 55.646 54.000 -0.117 0.000 0.718 179 D CB -1.167 39.554 40.800 -0.130 0.000 1.084 179 D HN 0.738 nan 8.370 nan 0.000 0.432 180 T N -3.790 110.717 114.554 -0.079 0.000 2.924 180 T HA 0.712 5.070 4.350 0.014 0.000 0.291 180 T C 0.038 174.703 174.700 -0.059 0.000 1.045 180 T CA -0.485 61.565 62.100 -0.084 0.000 1.015 180 T CB 3.417 72.228 68.868 -0.095 0.000 1.103 180 T HN 0.020 nan 8.240 nan 0.000 0.496 181 T N 0.131 114.641 114.554 -0.072 0.000 2.742 181 T HA 0.779 5.138 4.350 0.014 0.000 0.282 181 T C -0.759 173.958 174.700 0.029 0.000 1.025 181 T CA -0.326 61.769 62.100 -0.009 0.000 1.020 181 T CB 1.506 70.398 68.868 0.041 0.000 1.317 181 T HN 1.189 nan 8.240 nan 0.000 0.538 182 T N 0.127 114.737 114.554 0.093 0.000 2.912 182 T HA 0.567 4.925 4.350 0.014 0.000 0.288 182 T C -2.170 172.657 174.700 0.211 0.000 1.030 182 T CA -1.818 60.385 62.100 0.171 0.000 1.020 182 T CB 1.373 70.312 68.868 0.119 0.000 1.056 182 T HN 0.261 nan 8.240 nan 0.000 0.480 183 P HA -0.139 nan 4.420 nan 0.000 0.216 183 P C 1.720 179.102 177.300 0.137 0.000 1.157 183 P CA 1.923 65.147 63.100 0.208 0.000 0.880 183 P CB -0.250 31.527 31.700 0.129 0.000 0.791 184 A N -0.855 122.029 122.820 0.106 0.000 1.883 184 A HA -0.209 4.119 4.320 0.014 0.000 0.217 184 A C 2.385 180.010 177.584 0.069 0.000 1.186 184 A CA 2.418 54.499 52.037 0.073 0.000 0.624 184 A CB -1.572 17.460 19.000 0.055 0.000 0.822 184 A HN 0.142 nan 8.150 nan 0.000 0.444 185 S N -1.063 114.683 115.700 0.076 0.000 2.356 185 S HA -0.176 4.302 4.470 0.014 0.000 0.223 185 S C 2.021 176.669 174.600 0.079 0.000 1.032 185 S CA 1.852 60.090 58.200 0.063 0.000 1.005 185 S CB -0.362 62.871 63.200 0.055 0.000 0.867 185 S HN 0.562 nan 8.310 nan 0.000 0.449 186 M N 2.426 122.097 119.600 0.119 0.000 2.117 186 M HA 0.009 4.497 4.480 0.014 0.000 0.262 186 M C 1.996 178.360 176.300 0.106 0.000 1.065 186 M CA 1.529 56.913 55.300 0.140 0.000 1.114 186 M CB -1.041 31.698 32.600 0.232 0.000 1.361 186 M HN 0.243 nan 8.290 nan 0.000 0.408 187 A N -0.201 122.674 122.820 0.092 0.000 1.883 187 A HA -0.025 4.304 4.320 0.014 0.000 0.217 187 A C 2.412 180.029 177.584 0.055 0.000 1.186 187 A CA 2.473 54.550 52.037 0.067 0.000 0.624 187 A CB -1.580 17.453 19.000 0.056 0.000 0.822 187 A HN 0.661 nan 8.150 nan 0.000 0.444 188 A N -1.328 121.520 122.820 0.047 0.000 1.908 188 A HA -0.116 4.212 4.320 0.014 0.000 0.218 188 A C 2.320 179.923 177.584 0.032 0.000 1.181 188 A CA 2.417 54.474 52.037 0.032 0.000 0.627 188 A CB -1.265 17.749 19.000 0.023 0.000 0.818 188 A HN 0.444 nan 8.150 nan 0.000 0.445 189 T N 0.234 114.813 114.554 0.042 0.000 2.777 189 T HA -0.032 4.326 4.350 0.014 0.000 0.266 189 T C 1.812 176.548 174.700 0.061 0.000 1.040 189 T CA 1.030 63.155 62.100 0.041 0.000 1.141 189 T CB -0.225 68.675 68.868 0.052 0.000 0.868 189 T HN 0.219 nan 8.240 nan 0.000 0.444 190 L N 1.161 122.429 121.223 0.075 0.000 2.012 190 L HA -0.085 4.264 4.340 0.014 0.000 0.210 190 L C 2.669 179.579 176.870 0.067 0.000 1.073 190 L CA 1.764 56.652 54.840 0.081 0.000 0.748 190 L CB -0.935 41.175 42.059 0.084 0.000 0.891 190 L HN 0.261 nan 8.230 nan 0.000 0.431 191 R N 0.235 120.766 120.500 0.052 0.000 2.091 191 R HA -0.202 4.146 4.340 0.014 0.000 0.238 191 R C 2.333 178.652 176.300 0.032 0.000 1.136 191 R CA 1.580 57.703 56.100 0.038 0.000 0.959 191 R CB 0.035 30.352 30.300 0.028 0.000 0.856 191 R HN 0.296 nan 8.270 nan 0.000 0.437 192 K N 0.188 120.604 120.400 0.028 0.000 2.026 192 K HA -0.135 4.194 4.320 0.014 0.000 0.208 192 K C 2.123 178.745 176.600 0.037 0.000 1.048 192 K CA 1.635 57.933 56.287 0.018 0.000 0.929 192 K CB -0.185 32.312 32.500 -0.005 0.000 0.713 192 K HN 0.198 nan 8.250 nan 0.000 0.439 193 L N 0.648 121.909 121.223 0.063 0.000 2.083 193 L HA -0.171 4.177 4.340 0.014 0.000 0.209 193 L C 2.176 179.091 176.870 0.075 0.000 1.083 193 L CA 1.101 56.000 54.840 0.098 0.000 0.752 193 L CB -0.275 41.867 42.059 0.138 0.000 0.899 193 L HN 0.184 nan 8.230 nan 0.000 0.433 194 L N -1.289 119.970 121.223 0.060 0.000 2.416 194 L HA 0.003 4.351 4.340 0.014 0.000 0.216 194 L C 1.995 178.877 176.870 0.021 0.000 1.098 194 L CA 1.130 55.996 54.840 0.044 0.000 0.840 194 L CB -0.170 41.921 42.059 0.053 0.000 0.981 194 L HN 0.392 nan 8.230 nan 0.000 0.462 195 T N -5.700 108.865 114.554 0.019 0.000 3.009 195 T HA 0.136 4.495 4.350 0.014 0.000 0.267 195 T C 0.739 175.442 174.700 0.005 0.000 0.942 195 T CA 0.198 62.301 62.100 0.005 0.000 0.883 195 T CB 0.169 69.037 68.868 0.000 0.000 1.192 195 T HN 0.162 nan 8.240 nan 0.000 0.524 196 S N 0.938 116.645 115.700 0.012 0.000 2.719 196 S HA 0.399 4.877 4.470 0.014 0.000 0.285 196 S C 0.780 175.388 174.600 0.013 0.000 1.137 196 S CA -0.745 57.460 58.200 0.008 0.000 1.012 196 S CB 1.212 64.416 63.200 0.006 0.000 1.134 196 S HN 0.242 nan 8.310 nan 0.000 0.544 197 Q N -0.531 119.275 119.800 0.010 0.000 2.415 197 Q HA 0.116 4.465 4.340 0.014 0.000 0.206 197 Q C 1.700 177.716 176.000 0.026 0.000 0.946 197 Q CA -0.065 55.747 55.803 0.015 0.000 0.951 197 Q CB -0.079 28.665 28.738 0.009 0.000 1.026 197 Q HN 0.599 nan 8.270 nan 0.000 0.510 198 R N 0.215 120.733 120.500 0.031 0.000 2.096 198 R HA -0.061 4.287 4.340 0.014 0.000 0.235 198 R C -0.107 176.248 176.300 0.091 0.000 1.127 198 R CA 1.131 57.261 56.100 0.051 0.000 0.968 198 R CB 0.004 30.324 30.300 0.034 0.000 0.861 198 R HN 0.041 nan 8.270 nan 0.000 0.440 199 L N 0.645 121.916 121.223 0.080 0.000 2.334 199 L HA 0.374 4.722 4.340 0.014 0.000 0.276 199 L C -0.124 176.771 176.870 0.041 0.000 1.014 199 L CA -0.500 54.386 54.840 0.075 0.000 0.815 199 L CB 1.527 43.635 42.059 0.081 0.000 1.268 199 L HN 0.269 nan 8.230 nan 0.000 0.428 200 S N 1.534 117.253 115.700 0.032 0.000 2.560 200 S HA 0.172 4.650 4.470 0.014 0.000 0.276 200 S C 1.399 175.999 174.600 0.002 0.000 1.350 200 S CA 0.140 58.348 58.200 0.014 0.000 1.024 200 S CB 0.508 63.713 63.200 0.009 0.000 0.864 200 S HN 0.791 nan 8.310 nan 0.000 0.536 201 A N 2.260 125.076 122.820 -0.007 0.000 1.908 201 A HA -0.152 4.176 4.320 0.014 0.000 0.218 201 A C 2.363 179.928 177.584 -0.031 0.000 1.181 201 A CA 1.737 53.764 52.037 -0.017 0.000 0.627 201 A CB -0.872 18.117 19.000 -0.019 0.000 0.818 201 A HN 0.928 nan 8.150 nan 0.000 0.445 202 R N -0.442 120.039 120.500 -0.033 0.000 2.081 202 R HA -0.104 4.244 4.340 0.014 0.000 0.235 202 R C 2.384 178.640 176.300 -0.074 0.000 1.131 202 R CA 1.738 57.807 56.100 -0.051 0.000 0.960 202 R CB -0.278 29.997 30.300 -0.041 0.000 0.856 202 R HN 0.527 nan 8.270 nan 0.000 0.436 203 S N 0.620 116.290 115.700 -0.049 0.000 2.383 203 S HA -0.127 4.351 4.470 0.014 0.000 0.227 203 S C 1.764 176.330 174.600 -0.058 0.000 1.026 203 S CA 0.973 59.141 58.200 -0.053 0.000 0.981 203 S CB -0.041 63.159 63.200 -0.000 0.000 0.818 203 S HN 0.408 nan 8.310 nan 0.000 0.472 204 Q N 0.844 120.625 119.800 -0.031 0.000 2.061 204 Q HA -0.105 4.243 4.340 0.014 0.000 0.204 204 Q C 2.399 178.365 176.000 -0.056 0.000 0.984 204 Q CA 1.302 57.092 55.803 -0.023 0.000 0.846 204 Q CB -0.204 28.527 28.738 -0.012 0.000 0.902 204 Q HN 0.449 nan 8.270 nan 0.000 0.421 205 R N 0.180 120.632 120.500 -0.079 0.000 2.096 205 R HA -0.182 4.166 4.340 0.014 0.000 0.235 205 R C 2.305 178.498 176.300 -0.179 0.000 1.127 205 R CA 1.415 57.456 56.100 -0.098 0.000 0.968 205 R CB -0.167 30.080 30.300 -0.088 0.000 0.861 205 R HN 0.202 nan 8.270 nan 0.000 0.440 206 Q N 1.026 120.659 119.800 -0.277 0.000 2.083 206 Q HA -0.114 4.234 4.340 0.014 0.000 0.198 206 Q C 1.915 177.481 176.000 -0.723 0.000 0.969 206 Q CA 1.184 56.641 55.803 -0.578 0.000 0.838 206 Q CB -0.217 28.134 28.738 -0.646 0.000 0.900 206 Q HN 0.203 nan 8.270 nan 0.000 0.436 207 L N -0.161 120.852 121.223 -0.349 0.000 2.017 207 L HA -0.095 4.253 4.340 0.014 0.000 0.208 207 L C 2.056 178.942 176.870 0.027 0.000 1.073 207 L CA 1.593 56.412 54.840 -0.035 0.000 0.745 207 L CB -0.977 41.137 42.059 0.091 0.000 0.894 207 L HN 0.444 nan 8.230 nan 0.000 0.432 208 L N -0.601 120.618 121.223 -0.007 0.000 2.042 208 L HA -0.248 4.100 4.340 0.014 0.000 0.210 208 L C 2.591 179.495 176.870 0.056 0.000 1.076 208 L CA 2.008 56.888 54.840 0.067 0.000 0.749 208 L CB -0.801 41.304 42.059 0.077 0.000 0.893 208 L HN 0.468 nan 8.230 nan 0.000 0.432 209 Q N -1.227 118.533 119.800 -0.067 0.000 2.096 209 Q HA -0.238 4.110 4.340 0.014 0.000 0.204 209 Q C 1.981 177.989 176.000 0.014 0.000 0.982 209 Q CA 2.078 57.836 55.803 -0.076 0.000 0.850 209 Q CB -0.448 28.170 28.738 -0.200 0.000 0.901 209 Q HN 0.568 nan 8.270 nan 0.000 0.422 210 W N -0.143 121.168 121.300 0.018 0.000 2.363 210 W HA -0.109 4.562 4.660 0.018 0.000 0.296 210 W C 2.016 178.532 176.519 -0.004 0.000 1.212 210 W CA 0.949 58.295 57.345 0.001 0.000 1.260 210 W CB -0.806 28.649 29.460 -0.008 0.000 1.131 210 W HN 0.337 nan 8.180 nan 0.000 0.530 211 M N -0.592 119.142 119.600 0.223 0.000 2.200 211 M HA -0.161 4.327 4.480 0.014 0.000 0.265 211 M C 1.962 178.290 176.300 0.046 0.000 1.066 211 M CA 1.081 56.453 55.300 0.120 0.000 1.127 211 M CB -0.991 31.678 32.600 0.114 0.000 1.379 211 M HN -0.311 nan 8.290 nan 0.000 0.420 212 V N 0.601 120.534 119.914 0.031 0.000 2.332 212 V HA -0.277 3.851 4.120 0.014 0.000 0.248 212 V C 1.247 177.325 176.094 -0.028 0.000 1.055 212 V CA 1.853 64.118 62.300 -0.059 0.000 1.038 212 V CB -0.613 31.192 31.823 -0.030 0.000 0.651 212 V HN 0.406 nan 8.190 nan 0.000 0.450 213 D N -0.512 119.912 120.400 0.040 0.000 2.319 213 D HA 0.045 4.693 4.640 0.014 0.000 0.230 213 D C 0.555 176.883 176.300 0.047 0.000 1.094 213 D CA 0.055 54.086 54.000 0.051 0.000 0.856 213 D CB -0.373 40.485 40.800 0.098 0.000 0.915 213 D HN 0.402 nan 8.370 nan 0.000 0.517 214 D N 0.752 121.171 120.400 0.032 0.000 2.586 214 D HA -0.087 4.562 4.640 0.014 0.000 0.234 214 D C 1.119 177.423 176.300 0.006 0.000 1.132 214 D CA 0.210 54.221 54.000 0.018 0.000 0.860 214 D CB 0.732 41.532 40.800 0.002 0.000 1.159 214 D HN -0.209 nan 8.370 nan 0.000 0.490 215 R N 2.744 123.251 120.500 0.012 0.000 2.308 215 R HA 0.081 4.429 4.340 0.014 0.000 0.202 215 R C 1.138 177.443 176.300 0.007 0.000 0.898 215 R CA 0.373 56.480 56.100 0.013 0.000 1.046 215 R CB -0.211 30.105 30.300 0.025 0.000 1.026 215 R HN 0.429 nan 8.270 nan 0.000 0.512 216 V N -3.381 116.535 119.914 0.002 0.000 3.176 216 V HA 0.554 4.682 4.120 0.014 0.000 0.332 216 V C 0.950 177.033 176.094 -0.018 0.000 1.414 216 V CA 0.314 62.612 62.300 -0.004 0.000 1.133 216 V CB 0.541 32.363 31.823 -0.001 0.000 1.088 216 V HN -0.018 nan 8.190 nan 0.000 0.473 217 A N 0.520 123.328 122.820 -0.021 0.000 2.387 217 A HA 0.575 4.903 4.320 0.014 0.000 0.234 217 A C 2.003 179.566 177.584 -0.035 0.000 1.253 217 A CA 0.664 52.684 52.037 -0.030 0.000 0.894 217 A CB -0.379 18.602 19.000 -0.032 0.000 0.963 217 A HN 0.698 nan 8.150 nan 0.000 0.508 218 G N 1.814 110.596 108.800 -0.031 0.000 2.556 218 G HA2 -0.242 3.726 3.960 0.014 0.000 0.220 218 G HA3 -0.242 3.726 3.960 0.014 0.000 0.220 218 G C -0.311 174.566 174.900 -0.039 0.000 1.156 218 G CA 1.540 46.619 45.100 -0.035 0.000 0.766 218 G HN 0.511 nan 8.290 nan 0.000 0.583 219 P HA 0.094 nan 4.420 nan 0.000 0.230 219 P C 1.188 178.464 177.300 -0.040 0.000 1.158 219 P CA 0.565 63.645 63.100 -0.034 0.000 0.769 219 P CB 0.095 31.779 31.700 -0.028 0.000 0.807 220 L N -1.822 119.375 121.223 -0.043 0.000 2.630 220 L HA 0.220 4.568 4.340 0.014 0.000 0.170 220 L C 2.169 179.005 176.870 -0.058 0.000 1.724 220 L CA -0.549 54.263 54.840 -0.047 0.000 3.098 220 L CB -0.962 41.070 42.059 -0.045 0.000 2.970 220 L HN -0.292 nan 8.230 nan 0.000 0.834 221 I N -0.086 120.449 120.570 -0.059 0.000 2.264 221 I HA -0.268 3.911 4.170 0.014 0.000 0.248 221 I C 2.750 178.810 176.117 -0.094 0.000 1.111 221 I CA 1.341 62.598 61.300 -0.071 0.000 1.382 221 I CB -0.343 37.627 38.000 -0.049 0.000 1.060 221 I HN 0.408 nan 8.210 nan 0.000 0.418 222 R N 0.581 121.032 120.500 -0.081 0.000 2.159 222 R HA -0.164 4.184 4.340 0.014 0.000 0.237 222 R C 2.471 178.713 176.300 -0.097 0.000 1.131 222 R CA 1.717 57.764 56.100 -0.090 0.000 0.982 222 R CB -0.387 29.869 30.300 -0.072 0.000 0.868 222 R HN 0.493 nan 8.270 nan 0.000 0.453 223 S N -0.092 115.557 115.700 -0.085 0.000 2.481 223 S HA -0.060 4.418 4.470 0.014 0.000 0.231 223 S C 1.670 176.209 174.600 -0.102 0.000 0.996 223 S CA 0.948 59.099 58.200 -0.081 0.000 0.942 223 S CB 0.149 63.310 63.200 -0.064 0.000 0.768 223 S HN 0.243 nan 8.310 nan 0.000 0.520 224 V N -2.000 117.835 119.914 -0.131 0.000 3.253 224 V HA 0.555 4.683 4.120 0.014 0.000 0.320 224 V C 0.017 175.953 176.094 -0.263 0.000 1.442 224 V CA -0.722 61.477 62.300 -0.168 0.000 1.097 224 V CB -0.272 31.463 31.823 -0.148 0.000 1.008 224 V HN 0.333 nan 8.190 nan 0.000 0.463 225 L N 3.531 124.595 121.223 -0.265 0.000 2.313 225 L HA 0.643 4.991 4.340 0.014 0.000 0.282 225 L C -2.213 174.416 176.870 -0.401 0.000 1.092 225 L CA -1.362 53.243 54.840 -0.391 0.000 0.831 225 L CB 0.554 42.464 42.059 -0.249 0.000 1.159 225 L HN 0.112 nan 8.230 nan 0.000 0.442 226 P HA 0.188 nan 4.420 nan 0.000 0.269 226 P C -0.884 176.320 177.300 -0.159 0.000 1.209 226 P CA -0.298 62.557 63.100 -0.407 0.000 0.776 226 P CB 0.567 31.947 31.700 -0.533 0.000 0.876 227 A N 2.379 125.169 122.820 -0.049 0.000 2.531 227 A HA 0.404 4.732 4.320 0.014 0.000 0.236 227 A C 1.527 179.190 177.584 0.132 0.000 1.062 227 A CA 0.795 52.847 52.037 0.026 0.000 0.760 227 A CB -1.223 17.782 19.000 0.008 0.000 0.995 227 A HN 0.919 nan 8.150 nan 0.000 0.501 228 G N 0.081 108.961 108.800 0.132 0.000 2.175 228 G HA2 -0.222 3.746 3.960 0.014 0.000 0.244 228 G HA3 -0.222 3.746 3.960 0.014 0.000 0.244 228 G C -0.146 174.866 174.900 0.186 0.000 0.982 228 G CA 0.267 45.450 45.100 0.140 0.000 0.641 228 G HN 0.764 nan 8.290 nan 0.000 0.527 229 W N 0.441 121.700 121.300 -0.068 0.000 2.376 229 W HA 0.732 5.400 4.660 0.013 0.000 0.322 229 W C 0.558 177.070 176.519 -0.012 0.000 1.160 229 W CA -1.440 55.863 57.345 -0.071 0.000 1.218 229 W CB 0.357 29.728 29.460 -0.148 0.000 1.205 229 W HN 0.114 nan 8.180 nan 0.000 0.559 230 F N 4.526 124.516 119.950 0.067 0.000 2.471 230 F HA 0.436 4.971 4.527 0.013 0.000 0.353 230 F C -0.324 175.535 175.800 0.098 0.000 1.113 230 F CA -0.222 57.808 58.000 0.050 0.000 1.262 230 F CB 0.316 39.315 39.000 -0.002 0.000 1.146 230 F HN 0.146 nan 8.300 nan 0.000 0.578 231 I N 4.823 124.914 120.570 -0.799 0.000 2.692 231 I HA 0.684 4.862 4.170 0.014 0.000 0.293 231 I C -1.752 173.912 176.117 -0.754 0.000 1.200 231 I CA -0.383 60.612 61.300 -0.508 0.000 1.036 231 I CB 1.855 39.736 38.000 -0.198 0.000 1.258 231 I HN 0.723 nan 8.210 nan 0.000 0.421 232 A N 5.193 127.813 122.820 -0.334 0.000 2.381 232 A HA 0.844 5.172 4.320 0.014 0.000 0.299 232 A C -1.776 175.805 177.584 -0.006 0.000 1.049 232 A CA -0.354 51.603 52.037 -0.134 0.000 0.715 232 A CB 0.980 20.030 19.000 0.083 0.000 1.222 232 A HN 0.748 nan 8.150 nan 0.000 0.428 233 D N 0.697 121.092 120.400 -0.008 0.000 2.626 233 D HA 0.763 5.411 4.640 0.014 0.000 0.278 233 D C -0.904 175.403 176.300 0.013 0.000 1.211 233 D CA -0.624 53.380 54.000 0.006 0.000 0.903 233 D CB 1.230 42.020 40.800 -0.017 0.000 1.408 233 D HN 0.379 nan 8.370 nan 0.000 0.454 234 K N -0.571 119.832 120.400 0.005 0.000 2.535 234 K HA 0.598 4.927 4.320 0.014 0.000 0.251 234 K C -1.262 175.331 176.600 -0.012 0.000 0.942 234 K CA -0.315 55.971 56.287 -0.000 0.000 0.798 234 K CB 1.680 34.185 32.500 0.008 0.000 1.267 234 K HN 0.709 nan 8.250 nan 0.000 0.434 235 T N -0.349 114.198 114.554 -0.012 0.000 2.949 235 T HA 0.920 5.278 4.350 0.014 0.000 0.287 235 T C 0.070 174.782 174.700 0.019 0.000 1.034 235 T CA -0.724 61.370 62.100 -0.010 0.000 1.018 235 T CB 1.760 70.616 68.868 -0.021 0.000 1.135 235 T HN 0.641 nan 8.240 nan 0.000 0.532 236 G N -0.892 107.934 108.800 0.043 0.000 2.718 236 G HA2 0.730 4.699 3.960 0.014 0.000 0.295 236 G HA3 0.730 4.699 3.960 0.014 0.000 0.295 236 G C -1.571 173.368 174.900 0.065 0.000 1.421 236 G CA -0.632 44.513 45.100 0.075 0.000 0.902 236 G HN 1.091 nan 8.290 nan 0.000 0.501 237 A N -0.210 122.638 122.820 0.047 0.000 2.414 237 A HA 1.008 5.336 4.320 0.014 0.000 0.306 237 A C 0.142 177.755 177.584 0.047 0.000 1.054 237 A CA -0.013 52.047 52.037 0.038 0.000 0.724 237 A CB 1.951 20.948 19.000 -0.005 0.000 1.267 237 A HN 1.912 nan 8.150 nan 0.000 0.418 241 R N 0.152 120.668 120.500 0.028 0.000 3.741 241 R HA -0.271 4.077 4.340 0.014 0.000 0.292 241 R C 0.878 177.203 176.300 0.043 0.000 1.176 241 R CA 1.466 57.584 56.100 0.030 0.000 0.794 241 R CB -1.758 28.556 30.300 0.023 0.000 1.213 241 R HN 0.994 nan 8.270 nan 0.000 0.494 242 G N -2.165 106.662 108.800 0.045 0.000 2.176 242 G HA2 -0.281 3.687 3.960 0.014 0.000 0.253 242 G HA3 -0.281 3.687 3.960 0.014 0.000 0.253 242 G C 0.312 175.258 174.900 0.077 0.000 0.979 242 G CA 0.156 45.289 45.100 0.055 0.000 0.641 242 G HN 0.926 nan 8.290 nan 0.000 0.530 243 A N -0.295 122.575 122.820 0.084 0.000 2.567 243 A HA 0.633 4.961 4.320 0.014 0.000 0.240 243 A C 0.640 178.293 177.584 0.114 0.000 1.053 243 A CA 1.691 53.799 52.037 0.117 0.000 0.755 243 A CB 0.230 19.292 19.000 0.104 0.000 0.978 243 A HN 1.363 nan 8.150 nan 0.000 0.507 244 R N 0.601 121.190 120.500 0.149 0.000 2.629 244 R HA 0.621 4.969 4.340 0.014 0.000 0.266 244 R C -0.515 175.876 176.300 0.152 0.000 1.051 244 R CA 0.548 56.718 56.100 0.116 0.000 0.895 244 R CB 1.825 32.166 30.300 0.067 0.000 1.246 244 R HN 1.510 nan 8.270 nan 0.000 0.459 245 G N 2.218 111.074 108.800 0.093 0.000 2.673 245 G HA2 0.578 4.546 3.960 0.014 0.000 0.292 245 G HA3 0.578 4.546 3.960 0.014 0.000 0.292 245 G C -1.910 172.915 174.900 -0.125 0.000 1.450 245 G CA -0.538 44.544 45.100 -0.029 0.000 0.837 245 G HN 0.630 nan 8.290 nan 0.000 0.505 246 I N 0.442 120.844 120.570 -0.280 0.000 2.656 246 I HA 0.689 4.868 4.170 0.014 0.000 0.292 246 I C -1.304 174.660 176.117 -0.255 0.000 1.144 246 I CA -0.967 60.221 61.300 -0.188 0.000 1.038 246 I CB 2.252 40.182 38.000 -0.116 0.000 1.244 246 I HN 0.371 nan 8.210 nan 0.000 0.420 247 V N 6.845 126.678 119.914 -0.135 0.000 2.448 247 V HA 0.925 5.053 4.120 0.014 0.000 0.295 247 V C -0.141 175.945 176.094 -0.014 0.000 1.025 247 V CA -0.257 61.995 62.300 -0.080 0.000 0.859 247 V CB 1.313 33.125 31.823 -0.019 0.000 0.988 247 V HN 0.849 nan 8.190 nan 0.000 0.431 248 A N 4.924 127.754 122.820 0.017 0.000 2.539 248 A HA 0.942 5.270 4.320 0.014 0.000 0.296 248 A C -1.787 175.869 177.584 0.121 0.000 1.073 248 A CA -0.550 51.524 52.037 0.061 0.000 0.700 248 A CB 1.673 20.701 19.000 0.047 0.000 1.296 248 A HN 0.631 nan 8.150 nan 0.000 0.405 249 L N 2.212 123.539 121.223 0.173 0.000 2.333 249 L HA 0.768 5.116 4.340 0.014 0.000 0.280 249 L C -0.765 176.317 176.870 0.353 0.000 1.004 249 L CA -0.258 54.739 54.840 0.262 0.000 0.820 249 L CB 1.609 43.852 42.059 0.306 0.000 1.247 249 L HN 0.737 nan 8.230 nan 0.000 0.416 250 L N 1.300 122.755 121.223 0.386 0.000 2.491 250 L HA 1.130 5.478 4.340 0.014 0.000 0.254 250 L C -0.308 176.778 176.870 0.360 0.000 1.048 250 L CA -1.206 53.885 54.840 0.417 0.000 0.855 250 L CB 1.350 43.613 42.059 0.340 0.000 1.466 250 L HN 0.552 nan 8.230 nan 0.000 0.409 251 G N -0.950 107.937 108.800 0.146 0.000 2.355 251 G HA2 0.586 4.554 3.960 0.014 0.000 0.296 251 G HA3 0.586 4.554 3.960 0.014 0.000 0.296 251 G C -3.422 170.895 174.900 -0.971 0.000 1.507 251 G CA -0.480 44.380 45.100 -0.402 0.000 0.823 251 G HN 0.671 nan 8.290 nan 0.000 0.569 255 N N 1.120 119.772 118.700 -0.081 0.000 2.708 255 N HA -0.204 4.544 4.740 0.014 0.000 0.249 255 N C -0.453 175.070 175.510 0.022 0.000 1.097 255 N CA 1.179 54.264 53.050 0.059 0.000 0.710 255 N CB -0.657 37.864 38.487 0.057 0.000 1.032 255 N HN 0.638 nan 8.380 nan 0.000 0.551 256 K N -0.927 119.427 120.400 -0.075 0.000 2.397 256 K HA 0.671 4.999 4.320 0.014 0.000 0.253 256 K C -0.594 175.886 176.600 -0.200 0.000 0.932 256 K CA -0.584 55.584 56.287 -0.198 0.000 0.795 256 K CB 2.157 34.561 32.500 -0.160 0.000 1.159 256 K HN 0.005 nan 8.250 nan 0.000 0.424 257 A N 2.768 125.316 122.820 -0.455 0.000 2.491 257 A HA 0.040 4.368 4.320 0.014 0.000 0.261 257 A C 0.660 178.217 177.584 -0.045 0.000 1.101 257 A CA 0.034 51.939 52.037 -0.220 0.000 0.772 257 A CB 0.126 18.872 19.000 -0.423 0.000 1.043 257 A HN 1.055 nan 8.150 nan 0.000 0.501 258 E N 2.145 122.418 120.200 0.122 0.000 2.354 258 E HA 0.118 4.477 4.350 0.014 0.000 0.203 258 E C 0.349 177.049 176.600 0.166 0.000 0.841 258 E CA 0.152 56.648 56.400 0.159 0.000 1.046 258 E CB 0.417 30.294 29.700 0.295 0.000 1.040 258 E HN 0.775 nan 8.360 nan 0.000 0.504 259 R N 0.352 121.014 120.500 0.270 0.000 2.795 259 R HA 0.511 4.860 4.340 0.014 0.000 0.275 259 R C -0.895 175.521 176.300 0.193 0.000 0.981 259 R CA -0.732 55.471 56.100 0.171 0.000 0.917 259 R CB 2.112 32.453 30.300 0.069 0.000 1.202 259 R HN 0.012 nan 8.270 nan 0.000 0.469 260 I N 1.860 122.499 120.570 0.115 0.000 2.353 260 I HA 0.306 4.485 4.170 0.014 0.000 0.293 260 I C -0.487 175.686 176.117 0.093 0.000 0.992 260 I CA -0.803 60.562 61.300 0.108 0.000 1.268 260 I CB 1.741 39.785 38.000 0.074 0.000 1.387 260 I HN 0.148 nan 8.210 nan 0.000 0.478 261 V N 7.306 127.277 119.914 0.095 0.000 2.483 261 V HA 0.391 4.519 4.120 0.014 0.000 0.297 261 V C -0.316 175.776 176.094 -0.003 0.000 1.027 261 V CA -0.616 61.721 62.300 0.061 0.000 0.855 261 V CB 2.159 34.043 31.823 0.103 0.000 0.995 261 V HN 0.375 nan 8.190 nan 0.000 0.424 262 V N 6.748 126.635 119.914 -0.044 0.000 2.444 262 V HA 0.576 4.704 4.120 0.014 0.000 0.294 262 V C -0.430 175.537 176.094 -0.212 0.000 1.022 262 V CA -0.377 61.831 62.300 -0.155 0.000 0.850 262 V CB 1.807 33.574 31.823 -0.093 0.000 0.992 262 V HN 0.708 nan 8.190 nan 0.000 0.426 263 I N 5.405 125.767 120.570 -0.346 0.000 2.447 263 I HA 0.504 4.683 4.170 0.014 0.000 0.287 263 I C -1.319 174.511 176.117 -0.479 0.000 1.023 263 I CA -0.535 60.584 61.300 -0.300 0.000 1.083 263 I CB 1.744 39.648 38.000 -0.160 0.000 1.245 263 I HN 0.445 nan 8.210 nan 0.000 0.434 264 Y N 5.945 126.077 120.300 -0.281 0.000 2.429 264 Y HA 0.649 5.209 4.550 0.015 0.000 0.342 264 Y C -0.524 175.225 175.900 -0.251 0.000 1.004 264 Y CA -0.910 57.002 58.100 -0.312 0.000 1.075 264 Y CB 1.772 39.899 38.460 -0.555 0.000 1.214 264 Y HN 0.281 nan 8.280 nan 0.000 0.455 265 L N 3.614 124.938 121.223 0.168 0.000 2.342 265 L HA 0.731 5.079 4.340 0.014 0.000 0.271 265 L C -0.449 176.613 176.870 0.320 0.000 1.008 265 L CA -1.097 53.872 54.840 0.215 0.000 0.818 265 L CB 1.932 44.072 42.059 0.135 0.000 1.296 265 L HN 0.803 nan 8.230 nan 0.000 0.427 266 R N -0.206 120.487 120.500 0.322 0.000 2.716 266 R HA 0.497 4.845 4.340 0.014 0.000 0.271 266 R C -1.451 174.932 176.300 0.140 0.000 1.028 266 R CA -0.766 55.468 56.100 0.224 0.000 0.883 266 R CB 1.284 31.715 30.300 0.218 0.000 1.250 266 R HN 0.511 nan 8.270 nan 0.000 0.465 267 D N 0.261 120.711 120.400 0.083 0.000 2.697 267 D HA -0.162 4.487 4.640 0.014 0.000 0.238 267 D C -0.996 175.340 176.300 0.060 0.000 1.152 267 D CA 1.999 56.031 54.000 0.053 0.000 0.666 267 D CB -0.680 40.138 40.800 0.031 0.000 1.037 267 D HN 0.634 nan 8.370 nan 0.000 0.423 268 T N -0.730 113.862 114.554 0.063 0.000 2.861 268 T HA 0.499 4.857 4.350 0.014 0.000 0.287 268 T C -2.027 172.698 174.700 0.042 0.000 1.003 268 T CA -1.672 60.461 62.100 0.055 0.000 0.977 268 T CB 2.300 71.207 68.868 0.064 0.000 0.996 268 T HN -0.233 nan 8.240 nan 0.000 0.448 269 P HA 0.268 nan 4.420 nan 0.000 0.249 269 P C 0.404 177.718 177.300 0.024 0.000 1.229 269 P CA -0.143 62.973 63.100 0.026 0.000 0.788 269 P CB -0.140 31.573 31.700 0.022 0.000 1.072 270 A N 1.218 124.054 122.820 0.027 0.000 2.466 270 A HA 0.322 4.650 4.320 0.014 0.000 0.238 270 A C 0.888 178.484 177.584 0.019 0.000 1.074 270 A CA -0.002 52.048 52.037 0.022 0.000 0.774 270 A CB -0.242 18.773 19.000 0.024 0.000 1.015 270 A HN 0.341 nan 8.150 nan 0.000 0.498 271 S N 2.188 117.897 115.700 0.014 0.000 2.573 271 S HA 0.151 4.629 4.470 0.014 0.000 0.277 271 S C 1.140 175.746 174.600 0.010 0.000 1.346 271 S CA 0.391 58.597 58.200 0.011 0.000 1.034 271 S CB 0.159 63.363 63.200 0.007 0.000 0.879 271 S HN 0.863 nan 8.310 nan 0.000 0.528 272 M N 2.438 122.043 119.600 0.007 0.000 2.103 272 M HA -0.241 4.248 4.480 0.014 0.000 0.255 272 M C 2.098 178.398 176.300 -0.001 0.000 1.074 272 M CA 2.557 57.859 55.300 0.003 0.000 1.090 272 M CB -0.966 31.631 32.600 -0.004 0.000 1.325 272 M HN 0.959 nan 8.290 nan 0.000 0.403 273 A N -0.719 122.100 122.820 -0.002 0.000 1.898 273 A HA -0.202 4.126 4.320 0.014 0.000 0.216 273 A C 1.888 179.470 177.584 -0.005 0.000 1.181 273 A CA 2.003 54.037 52.037 -0.005 0.000 0.620 273 A CB -0.895 18.102 19.000 -0.005 0.000 0.819 273 A HN 0.678 nan 8.150 nan 0.000 0.442 274 E N 0.208 120.408 120.200 -0.000 0.000 2.077 274 E HA -0.187 4.171 4.350 0.014 0.000 0.193 274 E C 2.066 178.667 176.600 0.002 0.000 0.989 274 E CA 1.632 58.033 56.400 0.001 0.000 0.800 274 E CB -0.272 29.431 29.700 0.005 0.000 0.746 274 E HN 0.559 nan 8.360 nan 0.000 0.452 275 R N 0.099 120.604 120.500 0.007 0.000 2.081 275 R HA -0.076 4.273 4.340 0.014 0.000 0.235 275 R C 2.225 178.525 176.300 0.001 0.000 1.131 275 R CA 1.538 57.645 56.100 0.012 0.000 0.960 275 R CB -0.356 29.957 30.300 0.021 0.000 0.856 275 R HN 0.227 nan 8.270 nan 0.000 0.436 276 N N 0.734 119.431 118.700 -0.005 0.000 2.043 276 N HA -0.208 4.540 4.740 0.014 0.000 0.193 276 N C 1.721 177.219 175.510 -0.020 0.000 1.037 276 N CA 1.411 54.452 53.050 -0.015 0.000 0.851 276 N CB -0.327 38.150 38.487 -0.017 0.000 1.027 276 N HN 0.312 nan 8.380 nan 0.000 0.422 277 Q N 0.188 119.978 119.800 -0.017 0.000 2.096 277 Q HA -0.141 4.207 4.340 0.014 0.000 0.204 277 Q C 1.954 177.940 176.000 -0.022 0.000 0.982 277 Q CA 1.180 56.970 55.803 -0.021 0.000 0.850 277 Q CB 0.008 28.736 28.738 -0.017 0.000 0.901 277 Q HN 0.436 nan 8.270 nan 0.000 0.422 278 Q N 0.103 119.893 119.800 -0.016 0.000 2.046 278 Q HA -0.125 4.223 4.340 0.014 0.000 0.200 278 Q C 2.165 178.151 176.000 -0.024 0.000 0.975 278 Q CA 1.083 56.876 55.803 -0.017 0.000 0.836 278 Q CB -0.201 28.532 28.738 -0.007 0.000 0.896 278 Q HN 0.479 nan 8.270 nan 0.000 0.428 279 I N 0.912 121.468 120.570 -0.023 0.000 2.226 279 I HA -0.280 3.898 4.170 0.014 0.000 0.245 279 I C 2.411 178.506 176.117 -0.038 0.000 1.100 279 I CA 1.068 62.348 61.300 -0.033 0.000 1.374 279 I CB -0.427 37.551 38.000 -0.037 0.000 1.057 279 I HN 0.086 nan 8.210 nan 0.000 0.413 280 A N 0.843 123.639 122.820 -0.039 0.000 1.908 280 A HA -0.163 4.166 4.320 0.014 0.000 0.218 280 A C 2.431 179.986 177.584 -0.047 0.000 1.181 280 A CA 1.997 54.006 52.037 -0.048 0.000 0.627 280 A CB -1.442 17.528 19.000 -0.049 0.000 0.818 280 A HN 0.476 nan 8.150 nan 0.000 0.445 281 G N -0.108 108.668 108.800 -0.039 0.000 2.422 281 G HA2 -0.165 3.803 3.960 0.014 0.000 0.218 281 G HA3 -0.165 3.803 3.960 0.014 0.000 0.218 281 G C 1.519 176.402 174.900 -0.029 0.000 1.146 281 G CA 1.089 46.168 45.100 -0.035 0.000 0.769 281 G HN 0.490 nan 8.290 nan 0.000 0.547 282 I N 1.249 121.802 120.570 -0.030 0.000 2.179 282 I HA -0.083 4.095 4.170 0.014 0.000 0.242 282 I C 3.111 179.227 176.117 -0.003 0.000 1.088 282 I CA 1.015 62.301 61.300 -0.022 0.000 1.357 282 I CB -0.529 37.451 38.000 -0.033 0.000 1.051 282 I HN 0.235 nan 8.210 nan 0.000 0.409 283 G N 0.608 109.398 108.800 -0.015 0.000 2.469 283 G HA2 -0.290 3.678 3.960 0.014 0.000 0.219 283 G HA3 -0.290 3.678 3.960 0.014 0.000 0.219 283 G C 1.853 176.735 174.900 -0.030 0.000 1.150 283 G CA 0.934 46.027 45.100 -0.012 0.000 0.763 283 G HN 0.504 nan 8.290 nan 0.000 0.561 284 A N 1.017 123.805 122.820 -0.054 0.000 1.933 284 A HA 0.284 4.613 4.320 0.014 0.000 0.218 284 A C 2.804 180.360 177.584 -0.045 0.000 1.175 284 A CA 2.230 54.218 52.037 -0.082 0.000 0.628 284 A CB -0.697 18.255 19.000 -0.080 0.000 0.814 284 A HN 0.799 nan 8.150 nan 0.000 0.444 285 A N -0.325 122.504 122.820 0.015 0.000 1.898 285 A HA 0.012 4.340 4.320 0.014 0.000 0.216 285 A C 2.152 179.836 177.584 0.166 0.000 1.181 285 A CA 1.385 53.486 52.037 0.107 0.000 0.620 285 A CB -0.556 18.516 19.000 0.119 0.000 0.819 285 A HN 0.458 nan 8.150 nan 0.000 0.442 286 L N -0.695 120.614 121.223 0.142 0.000 2.046 286 L HA -0.167 4.181 4.340 0.014 0.000 0.208 286 L C 2.454 179.537 176.870 0.356 0.000 1.077 286 L CA 1.198 56.174 54.840 0.226 0.000 0.747 286 L CB -0.425 41.762 42.059 0.214 0.000 0.896 286 L HN 0.377 nan 8.230 nan 0.000 0.432 287 I N -0.461 120.227 120.570 0.197 0.000 2.252 287 I HA -0.273 3.905 4.170 0.014 0.000 0.245 287 I C 2.633 178.793 176.117 0.071 0.000 1.102 287 I CA 1.277 62.624 61.300 0.079 0.000 1.385 287 I CB -0.199 37.579 38.000 -0.370 0.000 1.064 287 I HN 0.308 nan 8.210 nan 0.000 0.414 288 E N 0.441 120.594 120.200 -0.078 0.000 2.106 288 E HA -0.220 4.138 4.350 0.014 0.000 0.192 288 E C 1.179 177.616 176.600 -0.271 0.000 0.984 288 E CA 1.098 57.352 56.400 -0.243 0.000 0.806 288 E CB 0.105 29.537 29.700 -0.448 0.000 0.750 288 E HN 0.556 nan 8.360 nan 0.000 0.458 289 H N -0.822 118.343 119.070 0.158 0.000 2.524 289 H HA -0.012 4.552 4.556 0.013 0.000 0.299 289 H C 0.849 176.302 175.328 0.208 0.000 1.074 289 H CA -0.277 55.858 56.048 0.145 0.000 1.115 289 H CB -0.340 29.468 29.762 0.076 0.000 1.522 289 H HN 0.425 nan 8.280 nan 0.000 0.543 290 W N 2.051 123.437 121.300 0.143 0.000 2.333 290 W HA -0.155 4.513 4.660 0.013 0.000 0.316 290 W C -0.190 176.401 176.519 0.119 0.000 1.215 290 W CA 1.109 58.553 57.345 0.166 0.000 1.278 290 W CB 0.138 29.757 29.460 0.265 0.000 1.154 290 W HN 0.251 nan 8.180 nan 0.000 0.486 291 Q N 1.285 121.279 119.800 0.323 0.000 2.307 291 Q HA 0.244 4.592 4.340 0.014 0.000 0.261 291 Q C -0.195 175.860 176.000 0.093 0.000 1.051 291 Q CA 0.809 56.712 55.803 0.165 0.000 0.911 291 Q CB 0.975 29.823 28.738 0.183 0.000 1.227 291 Q HN 0.130 nan 8.270 nan 0.000 0.418 292 R N 0.000 120.511 120.500 0.019 0.000 2.786 292 R HA 0.000 4.348 4.340 0.014 0.000 0.208 292 R CA 0.000 56.104 56.100 0.006 0.000 0.921 292 R CB 0.000 30.326 30.300 0.044 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535