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 2vip_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKEE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.085 176.117 -0.053 0.000 1.063 16 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 16 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 17 I N 4.921 125.479 120.570 -0.020 0.000 2.441 17 I HA 0.531 4.697 4.170 -0.006 0.000 0.287 17 I C 1.245 177.335 176.117 -0.044 0.000 1.049 17 I CA 0.698 61.988 61.300 -0.016 0.000 1.381 17 I CB 0.155 38.168 38.000 0.022 0.000 1.409 17 I HN 0.901 nan 8.210 nan 0.000 0.523 18 G N 4.423 113.185 108.800 -0.064 0.000 2.598 18 G HA2 0.190 4.146 3.960 -0.006 0.000 0.244 18 G HA3 0.190 4.146 3.960 -0.006 0.000 0.244 18 G C 0.310 175.129 174.900 -0.135 0.000 1.302 18 G CA 0.098 45.150 45.100 -0.080 0.000 0.903 18 G HN 1.758 nan 8.290 nan 0.000 0.575 19 G N -1.053 107.674 108.800 -0.122 0.000 2.593 19 G HA2 0.391 4.348 3.960 -0.006 0.000 0.237 19 G HA3 0.391 4.348 3.960 -0.006 0.000 0.237 19 G C -0.123 174.654 174.900 -0.204 0.000 1.312 19 G CA 1.228 46.239 45.100 -0.149 0.000 0.896 19 G HN 2.447 nan 8.290 nan 0.000 0.574 20 E N -1.358 118.695 120.200 -0.245 0.000 2.383 20 E HA 0.650 4.997 4.350 -0.006 0.000 0.275 20 E C -0.956 175.431 176.600 -0.355 0.000 0.918 20 E CA -1.213 55.028 56.400 -0.266 0.000 0.764 20 E CB 1.350 30.980 29.700 -0.117 0.000 1.252 20 E HN 0.410 nan 8.360 nan 0.000 0.449 21 F N 0.917 120.826 119.950 -0.068 0.000 2.506 21 F HA 0.270 4.796 4.527 -0.002 0.000 0.351 21 F C 1.168 176.910 175.800 -0.096 0.000 1.136 21 F CA 0.770 58.719 58.000 -0.085 0.000 1.298 21 F CB 1.370 40.335 39.000 -0.058 0.000 1.145 21 F HN 0.471 nan 8.300 nan 0.000 0.593 22 T N 0.113 114.700 114.554 0.055 0.000 2.669 22 T HA 0.683 5.030 4.350 -0.006 0.000 0.283 22 T C -0.719 173.957 174.700 -0.039 0.000 1.019 22 T CA -0.344 61.737 62.100 -0.032 0.000 1.039 22 T CB 1.501 70.301 68.868 -0.114 0.000 1.374 22 T HN 0.778 nan 8.240 nan 0.000 0.523 23 T N -0.447 114.067 114.554 -0.067 0.000 2.883 23 T HA 0.506 4.853 4.350 -0.006 0.000 0.296 23 T C 1.017 175.661 174.700 -0.094 0.000 1.117 23 T CA -0.636 61.428 62.100 -0.060 0.000 1.006 23 T CB 1.167 70.019 68.868 -0.026 0.000 1.191 23 T HN 0.372 nan 8.240 nan 0.000 0.508 24 I N 1.680 122.212 120.570 -0.063 0.000 2.315 24 I HA -0.156 4.011 4.170 -0.006 0.000 0.251 24 I C 2.502 178.546 176.117 -0.122 0.000 1.125 24 I CA 1.953 63.207 61.300 -0.076 0.000 1.392 24 I CB -0.561 37.453 38.000 0.022 0.000 1.065 24 I HN 0.923 nan 8.210 nan 0.000 0.424 25 E N -0.714 119.438 120.200 -0.080 0.000 2.209 25 E HA -0.253 4.094 4.350 -0.006 0.000 0.196 25 E C 1.314 177.840 176.600 -0.122 0.000 0.993 25 E CA 1.489 57.842 56.400 -0.078 0.000 0.819 25 E CB -0.576 29.102 29.700 -0.037 0.000 0.745 25 E HN 0.496 nan 8.360 nan 0.000 0.477 26 N N 0.344 118.956 118.700 -0.145 0.000 2.422 26 N HA 0.001 4.737 4.740 -0.006 0.000 0.181 26 N C 0.045 175.369 175.510 -0.310 0.000 1.080 26 N CA 0.530 53.488 53.050 -0.153 0.000 0.893 26 N CB 0.638 39.067 38.487 -0.096 0.000 0.973 26 N HN 0.201 nan 8.380 nan 0.000 0.456 27 Q N -0.240 119.262 119.800 -0.497 0.000 2.903 27 Q HA 0.229 4.566 4.340 -0.006 0.000 0.342 27 Q C -2.171 173.182 176.000 -1.079 0.000 0.808 27 Q CA -1.031 54.211 55.803 -0.936 0.000 1.004 27 Q CB 1.656 30.097 28.738 -0.494 0.000 1.470 27 Q HN 0.223 nan 8.270 nan 0.000 0.387 28 P HA -0.074 nan 4.420 nan 0.000 0.237 28 P C 0.663 177.828 177.300 -0.226 0.000 1.178 28 P CA 0.555 63.408 63.100 -0.410 0.000 0.766 28 P CB -0.168 31.421 31.700 -0.185 0.000 0.876 29 W N -1.708 119.670 121.300 0.130 0.000 3.139 29 W HA 0.293 4.951 4.660 -0.003 0.000 0.260 29 W C 0.452 177.059 176.519 0.146 0.000 1.312 29 W CA -1.046 56.367 57.345 0.113 0.000 1.606 29 W CB -1.640 27.875 29.460 0.093 0.000 1.118 29 W HN -0.254 nan 8.180 nan 0.000 0.675 30 F N 2.856 122.688 119.950 -0.196 0.000 2.495 30 F HA 0.491 5.014 4.527 -0.007 0.000 0.365 30 F C 0.314 176.184 175.800 0.117 0.000 1.090 30 F CA -0.785 57.228 58.000 0.022 0.000 1.235 30 F CB 0.590 39.536 39.000 -0.089 0.000 1.119 30 F HN -0.031 nan 8.300 nan 0.000 0.562 31 A N 5.270 127.650 122.820 -0.733 0.000 2.331 31 A HA 0.795 5.111 4.320 -0.006 0.000 0.320 31 A C -1.020 176.207 177.584 -0.595 0.000 1.138 31 A CA -0.430 51.368 52.037 -0.399 0.000 0.790 31 A CB 0.780 19.672 19.000 -0.179 0.000 1.206 31 A HN 1.090 nan 8.150 nan 0.000 0.470 32 A N 3.045 125.862 122.820 -0.005 0.000 2.249 32 A HA 0.671 4.988 4.320 -0.006 0.000 0.314 32 A C -0.432 177.323 177.584 0.284 0.000 1.290 32 A CA -0.301 51.930 52.037 0.324 0.000 0.893 32 A CB -0.139 19.301 19.000 0.734 0.000 1.165 32 A HN 0.726 nan 8.150 nan 0.000 0.530 33 I N 2.872 123.399 120.570 -0.072 0.000 2.339 33 I HA 0.421 4.587 4.170 -0.006 0.000 0.290 33 I C -0.897 175.121 176.117 -0.163 0.000 0.994 33 I CA -0.359 60.942 61.300 0.001 0.000 1.191 33 I CB 0.978 38.993 38.000 0.025 0.000 1.343 33 I HN 0.670 nan 8.210 nan 0.000 0.458 34 Y N 4.388 124.786 120.300 0.163 0.000 2.598 34 Y HA 0.655 5.202 4.550 -0.005 0.000 0.340 34 Y C -0.040 175.965 175.900 0.174 0.000 1.038 34 Y CA -1.043 57.153 58.100 0.160 0.000 1.100 34 Y CB 1.983 40.574 38.460 0.219 0.000 1.281 34 Y HN 0.434 nan 8.280 nan 0.000 0.488 35 R N 1.644 122.289 120.500 0.242 0.000 2.534 35 R HA 0.492 4.828 4.340 -0.006 0.000 0.301 35 R C -1.170 175.128 176.300 -0.002 0.000 0.961 35 R CA -0.926 55.154 56.100 -0.033 0.000 0.871 35 R CB 1.205 31.404 30.300 -0.167 0.000 1.170 35 R HN 0.832 nan 8.270 nan 0.000 0.446 36 R N 2.550 123.008 120.500 -0.069 0.000 2.490 36 R HA 0.281 4.617 4.340 -0.006 0.000 0.278 36 R C -0.328 175.941 176.300 -0.052 0.000 1.069 36 R CA -0.308 55.770 56.100 -0.036 0.000 1.080 36 R CB 0.830 31.107 30.300 -0.039 0.000 1.030 36 R HN 0.842 nan 8.270 nan 0.000 0.491 37 S N 0.099 115.806 115.700 0.011 0.000 3.576 37 S HA -0.179 4.288 4.470 -0.006 0.000 0.486 37 S C 0.124 174.745 174.600 0.036 0.000 1.157 37 S CA -0.140 58.073 58.200 0.023 0.000 0.873 37 S CB -0.288 62.928 63.200 0.027 0.000 0.920 37 S HN 0.458 nan 8.310 nan 0.000 0.394 38 V N 4.094 124.042 119.914 0.057 0.000 2.448 38 V HA 0.747 4.864 4.120 -0.006 0.000 0.295 38 V C 0.672 176.876 176.094 0.183 0.000 1.025 38 V CA 0.017 62.377 62.300 0.099 0.000 0.859 38 V CB 1.682 33.542 31.823 0.062 0.000 0.988 38 V HN 1.310 nan 8.190 nan 0.000 0.431 39 T N 1.662 116.354 114.554 0.231 0.000 2.932 39 T HA 0.616 4.962 4.350 -0.006 0.000 0.289 39 T C -0.728 174.207 174.700 0.392 0.000 1.039 39 T CA -0.655 61.611 62.100 0.278 0.000 1.024 39 T CB 1.556 70.528 68.868 0.173 0.000 1.090 39 T HN 0.407 nan 8.240 nan 0.000 0.496 40 Y N 1.432 121.844 120.300 0.186 0.000 2.346 40 Y HA 0.439 4.986 4.550 -0.005 0.000 0.330 40 Y C 0.594 176.526 175.900 0.053 0.000 1.178 40 Y CA -0.012 58.030 58.100 -0.096 0.000 1.331 40 Y CB 0.692 39.069 38.460 -0.139 0.000 1.253 40 Y HN 0.498 nan 8.280 nan 0.000 0.529 41 V N 2.878 122.430 119.914 -0.604 0.000 2.870 41 V HA 0.135 4.252 4.120 -0.006 0.000 0.232 41 V C -0.060 175.715 176.094 -0.531 0.000 1.161 41 V CA 0.452 62.550 62.300 -0.338 0.000 1.204 41 V CB 0.559 32.308 31.823 -0.122 0.000 1.003 41 V HN 0.835 nan 8.190 nan 0.000 0.499 42 c N -1.330 116.737 118.600 -0.888 0.000 3.312 42 c HA 0.656 5.223 4.570 -0.006 0.000 0.332 42 c C 0.557 174.439 174.090 -0.347 0.000 1.340 42 c CA -0.727 55.309 56.329 -0.488 0.000 1.265 42 c CB 0.880 43.133 42.510 -0.427 0.000 1.563 42 c HN 0.580 nan 8.230 nan 0.000 0.471 43 G N -0.018 108.820 108.800 0.064 0.000 2.580 43 G HA2 0.673 4.630 3.960 -0.006 0.000 0.278 43 G HA3 0.673 4.630 3.960 -0.006 0.000 0.278 43 G C -0.077 174.783 174.900 -0.067 0.000 1.212 43 G CA 0.453 45.619 45.100 0.110 0.000 0.939 43 G HN 1.448 nan 8.290 nan 0.000 0.513 44 G N -1.868 106.808 108.800 -0.206 0.000 2.608 44 G HA2 0.547 4.504 3.960 -0.006 0.000 0.291 44 G HA3 0.547 4.504 3.960 -0.006 0.000 0.291 44 G C -1.344 173.515 174.900 -0.067 0.000 1.425 44 G CA -0.326 44.724 45.100 -0.083 0.000 0.787 44 G HN 0.880 nan 8.290 nan 0.000 0.484 45 S N -0.657 115.077 115.700 0.057 0.000 2.571 45 S HA 0.459 4.925 4.470 -0.006 0.000 0.284 45 S C -0.920 173.760 174.600 0.134 0.000 1.128 45 S CA -0.513 57.789 58.200 0.170 0.000 0.970 45 S CB 1.769 65.097 63.200 0.212 0.000 1.039 45 S HN 0.750 nan 8.310 nan 0.000 0.485 46 L N 4.866 126.189 121.223 0.167 0.000 2.385 46 L HA 0.376 4.712 4.340 -0.006 0.000 0.281 46 L C 0.668 177.619 176.870 0.135 0.000 1.106 46 L CA 0.258 55.168 54.840 0.117 0.000 0.856 46 L CB -0.197 41.926 42.059 0.107 0.000 1.186 46 L HN 0.805 nan 8.230 nan 0.000 0.453 47 I N 0.995 121.636 120.570 0.118 0.000 3.645 47 I HA 0.313 4.479 4.170 -0.006 0.000 0.300 47 I C 0.570 176.747 176.117 0.101 0.000 1.260 47 I CA 0.292 61.650 61.300 0.096 0.000 1.365 47 I CB -0.135 37.911 38.000 0.077 0.000 1.077 47 I HN 0.602 nan 8.210 nan 0.000 0.439 48 S N -0.747 115.033 115.700 0.133 0.000 2.672 48 S HA 0.522 4.988 4.470 -0.006 0.000 0.271 48 S C -2.502 172.148 174.600 0.082 0.000 1.171 48 S CA -0.891 57.381 58.200 0.120 0.000 0.817 48 S CB 1.249 64.545 63.200 0.161 0.000 1.150 48 S HN -0.250 nan 8.310 nan 0.000 0.478 49 P HA 0.118 nan 4.420 nan 0.000 0.218 49 P C 0.838 178.064 177.300 -0.123 0.000 1.149 49 P CA 0.997 64.086 63.100 -0.019 0.000 0.817 49 P CB -0.232 31.471 31.700 0.005 0.000 0.785 50 c N -4.193 114.334 118.600 -0.123 0.000 2.697 50 c HA 0.182 4.748 4.570 -0.006 0.000 0.267 50 c C 0.435 174.163 174.090 -0.604 0.000 1.278 50 c CA -0.483 55.620 56.329 -0.377 0.000 1.708 50 c CB -1.691 40.568 42.510 -0.419 0.000 1.860 50 c HN 0.208 nan 8.230 nan 0.000 0.589 51 W N -0.261 120.969 121.300 -0.117 0.000 2.683 51 W HA 0.604 5.261 4.660 -0.005 0.000 0.329 51 W C -0.836 175.627 176.519 -0.094 0.000 1.037 51 W CA -0.472 56.813 57.345 -0.099 0.000 1.232 51 W CB 1.003 30.424 29.460 -0.064 0.000 1.390 51 W HN -0.355 nan 8.180 nan 0.000 0.465 52 V N 5.294 125.283 119.914 0.126 0.000 2.513 52 V HA 0.481 4.598 4.120 -0.006 0.000 0.299 52 V C -0.382 175.785 176.094 0.123 0.000 1.035 52 V CA -1.137 61.204 62.300 0.069 0.000 0.889 52 V CB 1.847 33.648 31.823 -0.037 0.000 0.988 52 V HN 0.511 nan 8.190 nan 0.000 0.440 53 I N 3.206 123.840 120.570 0.107 0.000 2.441 53 I HA 0.693 4.860 4.170 -0.006 0.000 0.295 53 I C 0.084 176.251 176.117 0.084 0.000 0.994 53 I CA 0.485 61.852 61.300 0.111 0.000 1.144 53 I CB 1.902 39.970 38.000 0.114 0.000 1.314 53 I HN 0.780 nan 8.210 nan 0.000 0.445 54 S N 4.619 120.371 115.700 0.088 0.000 3.121 54 S HA 0.845 5.312 4.470 -0.006 0.000 0.324 54 S C -1.334 173.274 174.600 0.013 0.000 1.192 54 S CA -0.230 58.015 58.200 0.074 0.000 0.937 54 S CB 1.383 64.692 63.200 0.181 0.000 1.336 54 S HN 0.753 nan 8.310 nan 0.000 0.664 55 A N 0.832 123.604 122.820 -0.081 0.000 2.330 55 A HA 0.602 4.918 4.320 -0.006 0.000 0.327 55 A C 0.858 178.284 177.584 -0.263 0.000 1.155 55 A CA -0.207 51.697 52.037 -0.222 0.000 0.803 55 A CB 0.693 19.458 19.000 -0.392 0.000 1.208 55 A HN 0.726 nan 8.150 nan 0.000 0.477 56 T N 1.217 115.632 114.554 -0.232 0.000 2.699 56 T HA -0.206 4.141 4.350 -0.006 0.000 0.268 56 T C 1.740 176.095 174.700 -0.575 0.000 1.036 56 T CA 2.248 64.165 62.100 -0.305 0.000 1.147 56 T CB -0.543 68.110 68.868 -0.358 0.000 0.862 56 T HN 0.904 nan 8.240 nan 0.000 0.446 57 H N -0.292 118.354 119.070 -0.707 0.000 2.489 57 H HA -0.037 4.516 4.556 -0.006 0.000 0.293 57 H C 2.046 177.082 175.328 -0.485 0.000 1.066 57 H CA 1.186 56.830 56.048 -0.673 0.000 1.305 57 H CB -1.036 28.321 29.762 -0.676 0.000 1.386 57 H HN 0.380 nan 8.280 nan 0.000 0.551 58 c N 0.682 118.701 118.600 -0.968 0.000 2.419 58 c HA 0.018 4.585 4.570 -0.006 0.000 0.283 58 c C 0.678 174.207 174.090 -0.935 0.000 1.373 58 c CA 0.342 56.021 56.329 -1.085 0.000 1.781 58 c CB -1.298 40.202 42.510 -1.684 0.000 1.886 58 c HN 0.351 nan 8.230 nan 0.000 0.520 59 F N -0.003 119.819 119.950 -0.213 0.000 2.631 59 F HA 0.565 5.088 4.527 -0.006 0.000 0.328 59 F C -1.760 174.003 175.800 -0.062 0.000 1.067 59 F CA -1.740 56.180 58.000 -0.134 0.000 0.969 59 F CB 0.310 39.133 39.000 -0.296 0.000 1.332 59 F HN -0.190 nan 8.300 nan 0.000 0.490 60 P HA 0.207 nan 4.420 nan 0.000 0.409 60 P C -0.773 176.627 177.300 0.166 0.000 1.396 60 P CA -0.072 63.133 63.100 0.174 0.000 1.697 60 P CB 1.302 33.065 31.700 0.106 0.000 1.767 61 K N 0.941 121.471 120.400 0.217 0.000 2.526 61 K HA 0.194 4.511 4.320 -0.006 0.000 0.256 61 K C 0.610 177.339 176.600 0.214 0.000 1.035 61 K CA -0.109 56.267 56.287 0.148 0.000 1.011 61 K CB 0.663 33.212 32.500 0.082 0.000 1.343 61 K HN -0.380 nan 8.250 nan 0.000 0.510 62 E N -0.308 119.938 120.200 0.077 0.000 3.820 62 E HA -0.305 4.042 4.350 -0.006 0.000 0.244 62 E C 0.619 177.214 176.600 -0.007 0.000 0.698 62 E CA 2.237 58.654 56.400 0.029 0.000 0.976 62 E CB -0.873 28.831 29.700 0.007 0.000 1.529 62 E HN 0.576 nan 8.360 nan 0.000 0.419 63 D N -1.358 119.003 120.400 -0.066 0.000 2.317 63 D HA -0.020 4.617 4.640 -0.006 0.000 0.211 63 D C 0.122 176.199 176.300 -0.371 0.000 0.966 63 D CA 0.734 54.568 54.000 -0.276 0.000 0.876 63 D CB 0.048 40.549 40.800 -0.499 0.000 0.927 63 D HN 0.317 nan 8.370 nan 0.000 0.519 64 Y N -0.302 120.016 120.300 0.029 0.000 2.419 64 Y HA 0.493 5.040 4.550 -0.006 0.000 0.328 64 Y C 0.436 176.357 175.900 0.036 0.000 1.162 64 Y CA -0.756 57.375 58.100 0.052 0.000 1.174 64 Y CB 1.596 40.072 38.460 0.025 0.000 1.228 64 Y HN -0.334 nan 8.280 nan 0.000 0.473 65 I N 2.622 123.338 120.570 0.244 0.000 2.466 65 I HA 0.423 4.590 4.170 -0.006 0.000 0.289 65 I C -1.271 174.966 176.117 0.200 0.000 1.026 65 I CA -0.922 60.450 61.300 0.120 0.000 1.078 65 I CB 1.809 39.836 38.000 0.046 0.000 1.249 65 I HN 0.216 nan 8.210 nan 0.000 0.429 66 V N 6.397 126.372 119.914 0.101 0.000 2.459 66 V HA 0.404 4.521 4.120 -0.006 0.000 0.295 66 V C -0.983 175.196 176.094 0.143 0.000 1.029 66 V CA -0.682 61.727 62.300 0.180 0.000 0.874 66 V CB 1.590 33.477 31.823 0.107 0.000 0.985 66 V HN 0.413 nan 8.190 nan 0.000 0.438 67 Y N 4.381 124.877 120.300 0.326 0.000 2.360 67 Y HA 0.681 5.228 4.550 -0.005 0.000 0.337 67 Y C 0.101 176.170 175.900 0.281 0.000 1.039 67 Y CA -0.544 57.742 58.100 0.311 0.000 1.109 67 Y CB 1.684 40.322 38.460 0.295 0.000 1.201 67 Y HN 0.419 nan 8.280 nan 0.000 0.458 68 L N 1.272 122.778 121.223 0.473 0.000 2.322 68 L HA 0.615 4.952 4.340 -0.006 0.000 0.269 68 L C 0.864 177.919 176.870 0.308 0.000 1.012 68 L CA -0.825 54.212 54.840 0.328 0.000 0.815 68 L CB 1.802 44.039 42.059 0.296 0.000 1.295 68 L HN 0.910 nan 8.230 nan 0.000 0.438 69 G N 1.222 110.156 108.800 0.223 0.000 2.179 69 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.257 69 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.257 69 G C 0.074 175.080 174.900 0.178 0.000 1.010 69 G CA 0.465 45.666 45.100 0.169 0.000 0.736 69 G HN 0.637 nan 8.290 nan 0.000 0.513 70 R N -0.444 120.203 120.500 0.245 0.000 2.445 70 R HA 0.670 5.007 4.340 -0.006 0.000 0.308 70 R C 1.029 177.510 176.300 0.302 0.000 0.961 70 R CA -0.015 56.228 56.100 0.238 0.000 0.862 70 R CB 1.038 31.488 30.300 0.250 0.000 1.144 70 R HN 0.033 nan 8.270 nan 0.000 0.447 71 S N 2.748 118.586 115.700 0.230 0.000 2.505 71 S HA 0.275 4.741 4.470 -0.006 0.000 0.216 71 S C 0.050 174.867 174.600 0.361 0.000 1.018 71 S CA -0.145 58.182 58.200 0.212 0.000 0.911 71 S CB 0.370 63.621 63.200 0.085 0.000 0.818 71 S HN 0.534 nan 8.310 nan 0.000 0.497 72 R N 0.600 121.288 120.500 0.313 0.000 2.670 72 R HA 0.430 4.767 4.340 -0.006 0.000 0.289 72 R C 0.481 176.763 176.300 -0.030 0.000 0.965 72 R CA -0.533 55.688 56.100 0.202 0.000 0.899 72 R CB 1.330 31.663 30.300 0.056 0.000 1.173 72 R HN 0.066 nan 8.270 nan 0.000 0.456 73 L N 1.424 122.469 121.223 -0.296 0.000 1.994 73 L HA -0.122 4.215 4.340 -0.006 0.000 0.208 73 L C 0.496 177.267 176.870 -0.166 0.000 1.071 73 L CA 1.640 56.135 54.840 -0.576 0.000 0.745 73 L CB 0.090 41.853 42.059 -0.493 0.000 0.892 73 L HN 0.647 nan 8.230 nan 0.000 0.431 74 N N -0.640 117.993 118.700 -0.112 0.000 2.238 74 N HA 0.093 4.830 4.740 -0.006 0.000 0.235 74 N C -0.463 174.992 175.510 -0.090 0.000 1.209 74 N CA 0.261 53.266 53.050 -0.075 0.000 0.879 74 N CB 1.000 39.467 38.487 -0.033 0.000 1.136 74 N HN 0.257 nan 8.380 nan 0.000 0.517 75 S N -0.678 114.961 115.700 -0.102 0.000 2.685 75 S HA 0.483 4.950 4.470 -0.006 0.000 0.282 75 S C -0.748 173.785 174.600 -0.111 0.000 1.159 75 S CA -0.916 57.229 58.200 -0.092 0.000 0.833 75 S CB 1.882 65.049 63.200 -0.056 0.000 1.151 75 S HN -0.091 nan 8.310 nan 0.000 0.485 76 N N 0.811 119.460 118.700 -0.086 0.000 2.515 76 N HA 0.466 5.202 4.740 -0.006 0.000 0.279 76 N C -0.904 174.586 175.510 -0.034 0.000 1.164 76 N CA -0.044 52.959 53.050 -0.078 0.000 0.982 76 N CB 1.279 39.737 38.487 -0.049 0.000 1.170 76 N HN 0.674 nan 8.380 nan 0.000 0.474 77 T N 0.857 115.403 114.554 -0.012 0.000 2.824 77 T HA 0.145 4.491 4.350 -0.006 0.000 0.282 77 T C 0.113 174.830 174.700 0.027 0.000 0.993 77 T CA -0.557 61.553 62.100 0.018 0.000 0.967 77 T CB 1.673 70.569 68.868 0.048 0.000 0.960 77 T HN 0.344 nan 8.240 nan 0.000 0.441 78 Q N 1.361 121.174 119.800 0.021 0.000 2.269 78 Q HA 0.284 4.621 4.340 -0.006 0.000 0.300 78 Q C 1.274 177.296 176.000 0.036 0.000 1.070 78 Q CA 1.645 57.462 55.803 0.023 0.000 0.957 78 Q CB -0.228 28.520 28.738 0.016 0.000 1.131 78 Q HN 1.102 nan 8.270 nan 0.000 0.377 79 G N 2.594 111.418 108.800 0.039 0.000 2.176 79 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.253 79 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.253 79 G C -0.118 174.828 174.900 0.077 0.000 0.979 79 G CA 0.350 45.481 45.100 0.050 0.000 0.641 79 G HN 0.793 nan 8.290 nan 0.000 0.530 80 E N 0.359 120.613 120.200 0.091 0.000 2.404 80 E HA 0.531 4.878 4.350 -0.006 0.000 0.261 80 E C 0.096 176.779 176.600 0.138 0.000 1.074 80 E CA -0.182 56.307 56.400 0.149 0.000 0.917 80 E CB 0.500 30.299 29.700 0.164 0.000 0.965 80 E HN 0.141 nan 8.360 nan 0.000 0.433 81 M N 2.037 121.745 119.600 0.181 0.000 2.327 81 M HA 0.304 4.780 4.480 -0.006 0.000 0.298 81 M C -0.702 175.498 176.300 -0.166 0.000 1.065 81 M CA -0.675 54.611 55.300 -0.023 0.000 0.916 81 M CB 1.834 34.428 32.600 -0.009 0.000 1.630 81 M HN 0.628 nan 8.290 nan 0.000 0.442 82 K N 2.253 122.355 120.400 -0.498 0.000 2.159 82 K HA 0.774 5.091 4.320 -0.006 0.000 0.266 82 K C -1.750 174.309 176.600 -0.902 0.000 0.975 82 K CA -0.131 55.751 56.287 -0.675 0.000 0.865 82 K CB 1.139 33.306 32.500 -0.556 0.000 1.087 82 K HN 0.476 nan 8.250 nan 0.000 0.446 83 F N 1.118 120.904 119.950 -0.273 0.000 2.599 83 F HA 0.356 4.880 4.527 -0.004 0.000 0.311 83 F C 0.169 175.875 175.800 -0.157 0.000 1.076 83 F CA -0.887 57.010 58.000 -0.171 0.000 0.937 83 F CB 2.057 40.978 39.000 -0.131 0.000 1.282 83 F HN 0.496 nan 8.300 nan 0.000 0.460 84 E N -0.008 120.231 120.200 0.064 0.000 2.284 84 E HA 0.653 5.000 4.350 -0.006 0.000 0.255 84 E C -1.380 175.231 176.600 0.017 0.000 1.052 84 E CA -0.983 55.432 56.400 0.024 0.000 0.904 84 E CB 1.973 31.668 29.700 -0.009 0.000 1.217 84 E HN 0.256 nan 8.360 nan 0.000 0.438 85 V N 1.743 121.653 119.914 -0.007 0.000 2.347 85 V HA 0.061 4.178 4.120 -0.006 0.000 0.280 85 V C 0.820 176.866 176.094 -0.080 0.000 1.021 85 V CA -0.016 62.244 62.300 -0.067 0.000 0.847 85 V CB 1.157 32.938 31.823 -0.069 0.000 0.990 85 V HN 0.776 nan 8.190 nan 0.000 0.444 86 E N 4.305 124.424 120.200 -0.135 0.000 2.190 86 E HA -0.010 4.337 4.350 -0.006 0.000 0.191 86 E C 0.582 177.112 176.600 -0.116 0.000 0.978 86 E CA 0.425 56.751 56.400 -0.124 0.000 0.839 86 E CB 0.366 29.965 29.700 -0.168 0.000 0.787 86 E HN 0.663 nan 8.360 nan 0.000 0.473 87 N N 0.223 118.831 118.700 -0.154 0.000 2.478 87 N HA 0.167 4.904 4.740 -0.006 0.000 0.291 87 N C -2.219 173.235 175.510 -0.093 0.000 1.090 87 N CA -0.601 52.397 53.050 -0.086 0.000 0.911 87 N CB 1.645 40.111 38.487 -0.034 0.000 1.546 87 N HN 0.086 nan 8.380 nan 0.000 0.500 88 L N 5.151 126.320 121.223 -0.091 0.000 2.276 88 L HA 0.648 4.984 4.340 -0.006 0.000 0.286 88 L C -1.033 175.788 176.870 -0.082 0.000 1.024 88 L CA -0.330 54.408 54.840 -0.170 0.000 0.826 88 L CB 0.304 42.214 42.059 -0.247 0.000 1.211 88 L HN 0.507 nan 8.230 nan 0.000 0.422 89 I N 6.512 127.056 120.570 -0.043 0.000 2.355 89 I HA 0.348 4.514 4.170 -0.006 0.000 0.288 89 I C -0.540 175.614 176.117 0.062 0.000 0.999 89 I CA -0.476 60.824 61.300 0.001 0.000 1.163 89 I CB 1.129 39.104 38.000 -0.043 0.000 1.316 89 I HN 0.451 nan 8.210 nan 0.000 0.454 90 L N 4.740 126.013 121.223 0.084 0.000 2.334 90 L HA 0.451 4.788 4.340 -0.006 0.000 0.272 90 L C 0.217 177.227 176.870 0.232 0.000 1.020 90 L CA -0.946 53.971 54.840 0.128 0.000 0.812 90 L CB 1.394 43.492 42.059 0.063 0.000 1.264 90 L HN 0.525 nan 8.230 nan 0.000 0.439 91 H N 3.111 122.237 119.070 0.094 0.000 2.878 91 H HA 0.003 4.555 4.556 -0.006 0.000 0.290 91 H C 0.683 176.099 175.328 0.146 0.000 1.065 91 H CA 0.282 56.357 56.048 0.045 0.000 1.477 91 H CB 1.184 30.696 29.762 -0.417 0.000 1.484 91 H HN 0.613 nan 8.280 nan 0.000 0.504 92 K N 3.770 124.293 120.400 0.205 0.000 2.286 92 K HA -0.145 4.172 4.320 -0.006 0.000 0.203 92 K C -0.149 176.627 176.600 0.292 0.000 1.045 92 K CA 1.646 58.071 56.287 0.230 0.000 0.935 92 K CB 0.301 32.905 32.500 0.172 0.000 0.737 92 K HN 0.510 nan 8.250 nan 0.000 0.460 93 D N 0.081 120.762 120.400 0.468 0.000 2.342 93 D HA -0.041 4.596 4.640 -0.006 0.000 0.221 93 D C -0.207 176.205 176.300 0.187 0.000 1.101 93 D CA -0.216 53.965 54.000 0.300 0.000 0.837 93 D CB -0.270 40.700 40.800 0.283 0.000 0.938 93 D HN 0.214 nan 8.370 nan 0.000 0.508 94 Y N 2.936 123.313 120.300 0.128 0.000 2.805 94 Y HA 0.081 4.628 4.550 -0.005 0.000 0.337 94 Y C 0.450 176.398 175.900 0.080 0.000 1.252 94 Y CA -0.166 57.965 58.100 0.052 0.000 1.515 94 Y CB 0.420 38.910 38.460 0.051 0.000 1.305 94 Y HN -0.075 nan 8.280 nan 0.000 0.600 95 S N 3.799 118.956 115.700 -0.905 0.000 2.588 95 S HA 0.922 5.389 4.470 -0.006 0.000 0.269 95 S C -1.359 172.832 174.600 -0.683 0.000 1.157 95 S CA -0.593 57.171 58.200 -0.727 0.000 0.824 95 S CB 1.151 64.210 63.200 -0.235 0.000 1.126 95 S HN 1.307 nan 8.310 nan 0.000 0.464 96 A N 0.963 123.569 122.820 -0.357 0.000 2.430 96 A HA 0.791 5.108 4.320 -0.006 0.000 0.300 96 A C 0.771 178.240 177.584 -0.193 0.000 1.124 96 A CA -0.897 51.009 52.037 -0.218 0.000 0.766 96 A CB 0.563 19.563 19.000 0.001 0.000 1.328 96 A HN 1.103 nan 8.150 nan 0.000 0.424 97 L N 0.829 121.770 121.223 -0.469 0.000 2.166 97 L HA -0.251 4.085 4.340 -0.006 0.000 0.228 97 L C 1.722 177.793 176.870 -1.331 0.000 1.101 97 L CA 2.661 57.129 54.840 -0.620 0.000 0.821 97 L CB -1.094 40.696 42.059 -0.448 0.000 0.908 97 L HN 0.875 nan 8.230 nan 0.000 0.447 98 A N -1.297 120.585 122.820 -1.563 0.000 2.366 98 A HA 0.353 4.670 4.320 -0.006 0.000 0.272 98 A C -0.333 176.298 177.584 -1.588 0.000 1.135 98 A CA -0.334 50.348 52.037 -2.259 0.000 0.804 98 A CB -0.117 18.002 19.000 -1.469 0.000 1.064 98 A HN 0.356 nan 8.150 nan 0.000 0.499 99 H N 2.022 120.282 119.070 -1.350 0.000 2.457 99 H HA 0.374 4.926 4.556 -0.006 0.000 0.335 99 H C -0.450 174.530 175.328 -0.580 0.000 1.115 99 H CA -0.096 55.555 56.048 -0.662 0.000 1.219 99 H CB 0.931 30.613 29.762 -0.133 0.000 1.471 99 H HN 0.723 nan 8.280 nan 0.000 0.491 100 H N 2.039 121.033 119.070 -0.126 0.000 2.529 100 H HA 0.118 4.671 4.556 -0.005 0.000 0.348 100 H C 0.453 175.736 175.328 -0.076 0.000 1.152 100 H CA -0.651 55.349 56.048 -0.080 0.000 1.202 100 H CB 1.312 30.991 29.762 -0.138 0.000 1.562 100 H HN 0.643 nan 8.280 nan 0.000 0.515 101 N N 1.635 120.366 118.700 0.050 0.000 2.714 101 N HA -0.200 4.536 4.740 -0.006 0.000 0.252 101 N C -0.557 174.801 175.510 -0.254 0.000 1.014 101 N CA 0.646 53.538 53.050 -0.263 0.000 0.735 101 N CB -0.852 37.299 38.487 -0.559 0.000 0.924 101 N HN 0.624 nan 8.380 nan 0.000 0.540 102 D N 1.144 121.466 120.400 -0.130 0.000 2.558 102 D HA 0.425 5.061 4.640 -0.006 0.000 0.221 102 D C 0.050 176.204 176.300 -0.244 0.000 1.143 102 D CA 0.066 54.055 54.000 -0.019 0.000 1.010 102 D CB -0.195 40.686 40.800 0.136 0.000 1.068 102 D HN 0.469 nan 8.370 nan 0.000 0.511 103 I N 0.712 121.070 120.570 -0.354 0.000 2.775 103 I HA 0.648 4.815 4.170 -0.006 0.000 0.295 103 I C -1.821 174.154 176.117 -0.237 0.000 1.287 103 I CA -0.554 60.505 61.300 -0.402 0.000 1.029 103 I CB 1.725 39.234 38.000 -0.819 0.000 1.282 103 I HN 0.223 nan 8.210 nan 0.000 0.426 104 A N 6.867 129.685 122.820 -0.004 0.000 2.609 104 A HA 0.865 5.181 4.320 -0.006 0.000 0.291 104 A C -2.197 175.518 177.584 0.219 0.000 1.096 104 A CA -0.555 51.586 52.037 0.173 0.000 0.684 104 A CB 1.880 20.957 19.000 0.128 0.000 1.282 104 A HN 0.609 nan 8.150 nan 0.000 0.412 105 L N 0.534 121.875 121.223 0.196 0.000 2.386 105 L HA 0.613 4.950 4.340 -0.006 0.000 0.271 105 L C -1.557 175.385 176.870 0.119 0.000 0.993 105 L CA -0.697 54.254 54.840 0.185 0.000 0.819 105 L CB 1.997 44.128 42.059 0.120 0.000 1.294 105 L HN 0.558 nan 8.230 nan 0.000 0.414 106 L N 3.664 124.947 121.223 0.100 0.000 2.343 106 L HA 0.413 4.749 4.340 -0.006 0.000 0.278 106 L C -0.136 176.633 176.870 -0.168 0.000 0.996 106 L CA -0.192 54.587 54.840 -0.102 0.000 0.831 106 L CB 1.571 43.488 42.059 -0.236 0.000 1.232 106 L HN 0.389 nan 8.230 nan 0.000 0.413 107 K N 4.870 125.009 120.400 -0.435 0.000 2.312 107 K HA 0.517 4.834 4.320 -0.006 0.000 0.287 107 K C -0.351 175.916 176.600 -0.554 0.000 1.062 107 K CA -0.405 55.280 56.287 -1.004 0.000 0.934 107 K CB 0.597 32.293 32.500 -1.340 0.000 1.027 107 K HN 0.673 nan 8.250 nan 0.000 0.478 108 I N 1.729 121.988 120.570 -0.519 0.000 2.566 108 I HA 0.611 4.777 4.170 -0.006 0.000 0.303 108 I C -0.442 175.552 176.117 -0.205 0.000 0.983 108 I CA -0.933 60.171 61.300 -0.327 0.000 1.235 108 I CB 1.567 39.285 38.000 -0.470 0.000 1.386 108 I HN 0.713 nan 8.210 nan 0.000 0.494 109 R N 2.484 123.005 120.500 0.036 0.000 2.728 109 R HA 0.528 4.864 4.340 -0.006 0.000 0.274 109 R C -1.047 175.383 176.300 0.217 0.000 1.030 109 R CA -1.077 55.104 56.100 0.135 0.000 0.876 109 R CB 0.830 31.122 30.300 -0.013 0.000 1.259 109 R HN 0.720 nan 8.270 nan 0.000 0.468 110 R N -0.013 120.505 120.500 0.030 0.000 2.342 110 R HA -0.239 4.097 4.340 -0.006 0.000 0.302 110 R C -0.231 176.146 176.300 0.127 0.000 0.963 110 R CA 1.222 57.357 56.100 0.058 0.000 0.995 110 R CB -0.473 29.860 30.300 0.055 0.000 0.789 110 R HN 0.623 nan 8.270 nan 0.000 0.420 111 c N 0.385 119.034 118.600 0.080 0.000 2.551 111 c HA 0.608 5.174 4.570 -0.006 0.000 0.377 111 c C 0.966 175.138 174.090 0.137 0.000 1.622 111 c CA -0.319 56.029 56.329 0.032 0.000 1.980 111 c CB 0.809 43.278 42.510 -0.068 0.000 1.946 111 c HN 0.850 nan 8.230 nan 0.000 0.525 112 A N 0.559 123.362 122.820 -0.028 0.000 2.425 112 A HA 0.460 4.776 4.320 -0.006 0.000 0.249 112 A C -0.270 177.382 177.584 0.114 0.000 1.084 112 A CA 0.193 52.282 52.037 0.085 0.000 0.781 112 A CB 0.060 18.999 19.000 -0.102 0.000 1.019 112 A HN 0.792 nan 8.150 nan 0.000 0.490 113 Q N 2.530 122.426 119.800 0.161 0.000 2.368 113 Q HA 0.502 4.839 4.340 -0.006 0.000 0.256 113 Q C -2.639 173.420 176.000 0.098 0.000 0.980 113 Q CA -1.643 54.224 55.803 0.106 0.000 0.887 113 Q CB 0.791 29.585 28.738 0.093 0.000 1.221 113 Q HN 0.479 nan 8.270 nan 0.000 0.458 114 P HA 0.104 nan 4.420 nan 0.000 0.265 114 P C -1.115 176.227 177.300 0.071 0.000 1.193 114 P CA 0.160 63.307 63.100 0.079 0.000 0.765 114 P CB 1.050 32.792 31.700 0.071 0.000 0.823 115 S N 1.654 117.396 115.700 0.071 0.000 2.880 115 S HA 0.425 4.892 4.470 -0.006 0.000 0.308 115 S C 0.988 175.620 174.600 0.053 0.000 1.195 115 S CA -0.890 57.345 58.200 0.059 0.000 0.866 115 S CB 1.251 64.487 63.200 0.061 0.000 1.254 115 S HN 0.289 nan 8.310 nan 0.000 0.571 116 R N 0.302 120.827 120.500 0.043 0.000 2.152 116 R HA -0.037 4.300 4.340 -0.006 0.000 0.232 116 R C 1.543 177.857 176.300 0.024 0.000 1.117 116 R CA 2.021 58.141 56.100 0.033 0.000 0.981 116 R CB -0.578 29.737 30.300 0.025 0.000 0.870 116 R HN 0.866 nan 8.270 nan 0.000 0.451 117 T N -3.154 111.419 114.554 0.031 0.000 3.044 117 T HA 0.339 4.686 4.350 -0.006 0.000 0.260 117 T C 0.557 175.277 174.700 0.034 0.000 1.019 117 T CA -0.353 61.758 62.100 0.019 0.000 0.921 117 T CB 0.318 69.206 68.868 0.033 0.000 1.053 117 T HN -0.014 nan 8.240 nan 0.000 0.533 118 I N 2.078 122.684 120.570 0.060 0.000 2.468 118 I HA 0.479 4.646 4.170 -0.006 0.000 0.284 118 I C -1.110 175.065 176.117 0.096 0.000 1.038 118 I CA -0.695 60.656 61.300 0.086 0.000 1.083 118 I CB 1.686 39.758 38.000 0.119 0.000 1.223 118 I HN 0.031 nan 8.210 nan 0.000 0.443 119 Q N 3.536 123.410 119.800 0.123 0.000 2.379 119 Q HA 0.386 4.723 4.340 -0.006 0.000 0.278 119 Q C -0.394 175.753 176.000 0.245 0.000 1.068 119 Q CA -0.688 55.218 55.803 0.172 0.000 0.816 119 Q CB 2.836 31.694 28.738 0.200 0.000 1.387 119 Q HN 0.768 nan 8.270 nan 0.000 0.413 120 T N -1.292 113.380 114.554 0.195 0.000 2.860 120 T HA 0.526 4.872 4.350 -0.006 0.000 0.299 120 T C 0.267 175.090 174.700 0.206 0.000 1.045 120 T CA -0.467 61.746 62.100 0.188 0.000 1.071 120 T CB 0.549 69.483 68.868 0.111 0.000 0.985 120 T HN 0.456 nan 8.240 nan 0.000 0.537 121 I N 1.293 121.930 120.570 0.112 0.000 2.441 121 I HA 0.448 4.614 4.170 -0.006 0.000 0.295 121 I C 0.054 176.111 176.117 -0.101 0.000 0.994 121 I CA -0.225 60.997 61.300 -0.130 0.000 1.144 121 I CB 1.948 39.666 38.000 -0.470 0.000 1.314 121 I HN 0.849 nan 8.210 nan 0.000 0.445 122 S N 6.579 122.203 115.700 -0.126 0.000 2.572 122 S HA 0.423 4.890 4.470 -0.006 0.000 0.279 122 S C -0.047 174.505 174.600 -0.081 0.000 1.341 122 S CA -0.495 57.659 58.200 -0.077 0.000 1.043 122 S CB 0.331 63.489 63.200 -0.071 0.000 0.887 122 S HN 0.478 nan 8.310 nan 0.000 0.516 123 L N 3.812 125.009 121.223 -0.043 0.000 2.439 123 L HA 0.379 4.715 4.340 -0.006 0.000 0.261 123 L C -1.712 175.137 176.870 -0.035 0.000 1.153 123 L CA -1.932 52.890 54.840 -0.030 0.000 0.808 123 L CB 0.194 42.248 42.059 -0.007 0.000 1.126 123 L HN 0.420 nan 8.230 nan 0.000 0.460 124 P HA 0.136 nan 4.420 nan 0.000 0.274 124 P C -1.000 176.282 177.300 -0.030 0.000 1.256 124 P CA -0.499 62.583 63.100 -0.030 0.000 0.795 124 P CB 0.876 32.564 31.700 -0.020 0.000 1.038 125 S N -0.212 115.470 115.700 -0.031 0.000 2.687 125 S HA 0.463 4.929 4.470 -0.006 0.000 0.283 125 S C 0.695 175.255 174.600 -0.066 0.000 1.170 125 S CA -0.939 57.239 58.200 -0.037 0.000 1.008 125 S CB 0.295 63.482 63.200 -0.020 0.000 1.026 125 S HN 0.302 nan 8.310 nan 0.000 0.541 126 M N 2.081 121.628 119.600 -0.089 0.000 2.290 126 M HA 0.022 4.498 4.480 -0.006 0.000 0.356 126 M C -0.625 175.611 176.300 -0.106 0.000 1.448 126 M CA 0.764 55.940 55.300 -0.207 0.000 0.993 126 M CB -1.189 31.353 32.600 -0.096 0.000 1.934 126 M HN 0.837 nan 8.290 nan 0.000 0.461 127 Y N 0.794 121.089 120.300 -0.008 0.000 3.054 127 Y HA -0.267 4.279 4.550 -0.005 0.000 0.210 127 Y C 0.324 176.241 175.900 0.027 0.000 1.212 127 Y CA 0.537 58.643 58.100 0.010 0.000 1.118 127 Y CB -2.239 36.188 38.460 -0.056 0.000 1.292 127 Y HN 0.726 nan 8.280 nan 0.000 0.533 128 N N 1.248 119.999 118.700 0.085 0.000 2.750 128 N HA 0.219 4.955 4.740 -0.006 0.000 0.253 128 N C -1.490 174.045 175.510 0.041 0.000 1.408 128 N CA -0.438 52.648 53.050 0.060 0.000 0.780 128 N CB 0.644 39.149 38.487 0.030 0.000 1.191 128 N HN 0.155 nan 8.380 nan 0.000 0.511 129 D N 1.129 121.567 120.400 0.063 0.000 2.268 129 D HA 0.448 5.085 4.640 -0.006 0.000 0.249 129 D C -2.134 174.181 176.300 0.025 0.000 1.008 129 D CA -1.195 52.830 54.000 0.043 0.000 0.939 129 D CB 1.368 42.210 40.800 0.069 0.000 1.170 129 D HN 0.299 nan 8.370 nan 0.000 0.468 130 P HA 0.058 nan 4.420 nan 0.000 0.270 130 P C -0.266 177.027 177.300 -0.012 0.000 1.223 130 P CA -0.100 62.989 63.100 -0.018 0.000 0.785 130 P CB 0.574 32.255 31.700 -0.033 0.000 0.923 131 Q N 0.533 120.300 119.800 -0.056 0.000 2.394 131 Q HA 0.230 4.566 4.340 -0.006 0.000 0.248 131 Q C 0.070 176.008 176.000 -0.103 0.000 0.992 131 Q CA -0.420 55.317 55.803 -0.111 0.000 0.888 131 Q CB 0.080 28.682 28.738 -0.226 0.000 1.257 131 Q HN 0.411 nan 8.270 nan 0.000 0.462 132 F N -0.640 119.310 119.950 0.000 0.000 2.595 132 F HA 0.348 4.872 4.527 -0.006 0.000 0.359 132 F C 1.253 177.042 175.800 -0.018 0.000 1.147 132 F CA 0.340 58.336 58.000 -0.007 0.000 1.341 132 F CB 0.022 39.023 39.000 0.002 0.000 1.104 132 F HN 0.741 nan 8.300 nan 0.000 0.603 133 G N 1.406 110.308 108.800 0.170 0.000 2.217 133 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.246 133 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.246 133 G C 0.317 175.206 174.900 -0.019 0.000 0.990 133 G CA 0.015 45.148 45.100 0.055 0.000 0.627 133 G HN 0.981 nan 8.290 nan 0.000 0.522 134 T N 2.092 116.624 114.554 -0.036 0.000 2.916 134 T HA 0.461 4.808 4.350 -0.006 0.000 0.303 134 T C 0.643 175.317 174.700 -0.044 0.000 1.025 134 T CA 0.816 62.886 62.100 -0.049 0.000 1.142 134 T CB 1.254 70.091 68.868 -0.052 0.000 0.947 134 T HN 0.296 nan 8.240 nan 0.000 0.544 135 S N 1.809 117.480 115.700 -0.049 0.000 2.513 135 S HA 0.462 4.928 4.470 -0.006 0.000 0.276 135 S C -0.033 174.532 174.600 -0.059 0.000 1.254 135 S CA -0.766 57.402 58.200 -0.053 0.000 1.053 135 S CB 0.149 63.321 63.200 -0.046 0.000 0.958 135 S HN 0.787 nan 8.310 nan 0.000 0.491 136 c N 2.135 120.692 118.600 -0.073 0.000 2.971 136 c HA 0.655 5.222 4.570 -0.006 0.000 0.310 136 c C -0.176 173.873 174.090 -0.068 0.000 1.285 136 c CA -1.087 55.194 56.329 -0.080 0.000 1.593 136 c CB 1.486 43.922 42.510 -0.123 0.000 2.076 136 c HN 0.960 nan 8.230 nan 0.000 0.472 137 E N 1.313 121.487 120.200 -0.043 0.000 2.212 137 E HA 0.815 5.162 4.350 -0.006 0.000 0.270 137 E C -1.092 175.507 176.600 -0.002 0.000 0.956 137 E CA -0.509 55.883 56.400 -0.014 0.000 0.825 137 E CB 1.451 31.169 29.700 0.031 0.000 1.167 137 E HN 0.715 nan 8.360 nan 0.000 0.400 138 I N -1.478 119.095 120.570 0.005 0.000 2.846 138 I HA 0.678 4.844 4.170 -0.006 0.000 0.307 138 I C -0.877 175.236 176.117 -0.006 0.000 1.053 138 I CA -0.825 60.502 61.300 0.046 0.000 1.050 138 I CB 2.562 40.619 38.000 0.094 0.000 1.239 138 I HN 0.455 nan 8.210 nan 0.000 0.439 139 T N 1.815 116.354 114.554 -0.026 0.000 2.909 139 T HA 0.860 5.207 4.350 -0.006 0.000 0.299 139 T C -0.298 174.187 174.700 -0.359 0.000 1.073 139 T CA -0.701 61.246 62.100 -0.254 0.000 0.999 139 T CB 1.867 70.515 68.868 -0.366 0.000 1.098 139 T HN 1.285 nan 8.240 nan 0.000 0.477 140 G N 0.101 108.561 108.800 -0.566 0.000 2.328 140 G HA2 0.453 4.409 3.960 -0.006 0.000 0.295 140 G HA3 0.453 4.409 3.960 -0.006 0.000 0.295 140 G C -1.287 173.316 174.900 -0.494 0.000 1.413 140 G CA -0.738 44.084 45.100 -0.463 0.000 0.817 140 G HN 0.497 nan 8.290 nan 0.000 0.546 141 F N 1.546 121.352 119.950 -0.240 0.000 2.639 141 F HA 0.390 4.914 4.527 -0.006 0.000 0.300 141 F C 1.793 177.325 175.800 -0.446 0.000 1.109 141 F CA 0.055 57.836 58.000 -0.365 0.000 1.335 141 F CB 0.589 39.160 39.000 -0.715 0.000 1.014 141 F HN 0.634 nan 8.300 nan 0.000 0.537 142 G N 0.362 109.053 108.800 -0.182 0.000 2.683 142 G HA2 0.117 4.073 3.960 -0.006 0.000 0.260 142 G HA3 0.117 4.073 3.960 -0.006 0.000 0.260 142 G C 0.022 174.917 174.900 -0.008 0.000 1.238 142 G CA -0.667 44.300 45.100 -0.222 0.000 0.934 142 G HN 0.106 nan 8.290 nan 0.000 0.534 143 K N -0.218 120.270 120.400 0.148 0.000 2.414 143 K HA 0.038 4.354 4.320 -0.006 0.000 0.272 143 K C 1.041 177.697 176.600 0.093 0.000 0.993 143 K CA 0.269 56.677 56.287 0.202 0.000 0.964 143 K CB 0.985 33.610 32.500 0.208 0.000 0.925 143 K HN 0.592 nan 8.250 nan 0.000 0.487 144 E N 1.270 121.517 120.200 0.079 0.000 2.340 144 E HA -0.033 4.313 4.350 -0.006 0.000 0.194 144 E C -0.431 176.190 176.600 0.035 0.000 0.996 144 E CA 0.501 56.920 56.400 0.032 0.000 0.869 144 E CB 0.222 29.943 29.700 0.035 0.000 0.835 144 E HN 0.497 nan 8.360 nan 0.000 0.493 145 N N -1.155 117.578 118.700 0.055 0.000 2.331 145 N HA 0.127 4.864 4.740 -0.006 0.000 0.280 145 N C -0.279 175.272 175.510 0.069 0.000 1.155 145 N CA -0.280 52.802 53.050 0.054 0.000 0.822 145 N CB 2.001 40.517 38.487 0.048 0.000 1.619 145 N HN -0.258 nan 8.380 nan 0.000 0.476 146 S N -0.550 115.189 115.700 0.066 0.000 2.419 146 S HA -0.145 4.322 4.470 -0.006 0.000 0.233 146 S C 1.726 176.373 174.600 0.079 0.000 1.016 146 S CA 1.599 59.843 58.200 0.074 0.000 0.974 146 S CB -0.354 62.883 63.200 0.061 0.000 0.786 146 S HN 0.841 nan 8.310 nan 0.000 0.492 147 T N -0.553 114.045 114.554 0.073 0.000 3.100 147 T HA 0.083 4.430 4.350 -0.006 0.000 0.253 147 T C 0.080 174.847 174.700 0.112 0.000 1.118 147 T CA -0.155 61.996 62.100 0.085 0.000 1.058 147 T CB -0.237 68.674 68.868 0.072 0.000 0.953 147 T HN 0.033 nan 8.240 nan 0.000 0.515 148 D N 1.975 122.427 120.400 0.086 0.000 2.399 148 D HA 0.132 4.769 4.640 -0.006 0.000 0.241 148 D C 0.613 176.965 176.300 0.086 0.000 1.133 148 D CA -0.190 53.838 54.000 0.046 0.000 0.890 148 D CB 0.591 41.397 40.800 0.010 0.000 1.201 148 D HN 0.571 nan 8.370 nan 0.000 0.432 149 Y N -0.304 119.995 120.300 -0.001 0.000 2.442 149 Y HA 0.392 4.938 4.550 -0.006 0.000 0.250 149 Y C 0.000 175.831 175.900 -0.116 0.000 1.113 149 Y CA -0.501 57.573 58.100 -0.043 0.000 1.273 149 Y CB 0.114 38.554 38.460 -0.033 0.000 1.138 149 Y HN 0.086 nan 8.280 nan 0.000 0.522 150 L N 0.503 121.409 121.223 -0.528 0.000 2.319 150 L HA 0.423 4.760 4.340 -0.006 0.000 0.267 150 L C -0.919 175.842 176.870 -0.181 0.000 1.011 150 L CA -1.456 53.139 54.840 -0.407 0.000 0.818 150 L CB 1.175 42.972 42.059 -0.437 0.000 1.316 150 L HN -0.109 nan 8.230 nan 0.000 0.432 151 Y N 1.061 121.330 120.300 -0.051 0.000 2.301 151 Y HA 0.299 4.846 4.550 -0.007 0.000 0.328 151 Y C -1.762 174.133 175.900 -0.008 0.000 1.242 151 Y CA -2.989 55.100 58.100 -0.018 0.000 1.323 151 Y CB -0.389 38.048 38.460 -0.038 0.000 1.266 151 Y HN 0.312 nan 8.280 nan 0.000 0.527 152 P HA 0.002 nan 4.420 nan 0.000 0.269 152 P C 0.223 177.641 177.300 0.198 0.000 1.209 152 P CA -0.054 63.174 63.100 0.214 0.000 0.776 152 P CB 1.140 33.026 31.700 0.310 0.000 0.876 153 E N 1.122 121.390 120.200 0.114 0.000 2.208 153 E HA -0.144 4.203 4.350 -0.006 0.000 0.193 153 E C 0.572 177.281 176.600 0.181 0.000 0.988 153 E CA 1.118 57.559 56.400 0.067 0.000 0.828 153 E CB 0.014 29.708 29.700 -0.010 0.000 0.763 153 E HN 0.391 nan 8.360 nan 0.000 0.478 154 Q N 0.110 120.031 119.800 0.202 0.000 2.282 154 Q HA 0.358 4.695 4.340 -0.006 0.000 0.260 154 Q C -1.200 174.961 176.000 0.267 0.000 0.964 154 Q CA -0.852 55.084 55.803 0.222 0.000 0.880 154 Q CB 1.173 29.869 28.738 -0.070 0.000 1.286 154 Q HN 0.218 nan 8.270 nan 0.000 0.445 155 L N 3.150 124.348 121.223 -0.041 0.000 2.543 155 L HA 0.137 4.473 4.340 -0.006 0.000 0.285 155 L C -0.750 175.964 176.870 -0.259 0.000 1.236 155 L CA 1.264 55.718 54.840 -0.643 0.000 0.871 155 L CB 0.220 41.858 42.059 -0.702 0.000 1.121 155 L HN 0.675 nan 8.230 nan 0.000 0.501 156 K N 4.897 125.067 120.400 -0.384 0.000 2.350 156 K HA 0.778 5.095 4.320 -0.006 0.000 0.241 156 K C -0.970 175.438 176.600 -0.320 0.000 0.994 156 K CA -0.865 55.234 56.287 -0.314 0.000 0.839 156 K CB 2.106 34.403 32.500 -0.337 0.000 1.244 156 K HN 0.668 nan 8.250 nan 0.000 0.443 157 M N -1.667 117.788 119.600 -0.242 0.000 2.664 157 M HA 0.611 5.087 4.480 -0.006 0.000 0.279 157 M C -0.597 175.620 176.300 -0.138 0.000 1.275 157 M CA -0.679 54.514 55.300 -0.179 0.000 0.829 157 M CB 2.270 34.785 32.600 -0.142 0.000 1.727 157 M HN 0.478 nan 8.290 nan 0.000 0.459 158 T N -0.301 114.199 114.554 -0.091 0.000 2.739 158 T HA 0.759 5.106 4.350 -0.006 0.000 0.303 158 T C -1.988 172.682 174.700 -0.050 0.000 1.389 158 T CA -0.582 61.473 62.100 -0.074 0.000 1.001 158 T CB 1.888 70.712 68.868 -0.074 0.000 1.436 158 T HN 0.681 nan 8.240 nan 0.000 0.500 159 V N 2.665 122.549 119.914 -0.050 0.000 2.540 159 V HA 0.790 4.907 4.120 -0.006 0.000 0.302 159 V C -0.139 175.922 176.094 -0.056 0.000 1.035 159 V CA -0.519 61.751 62.300 -0.049 0.000 0.873 159 V CB 1.362 33.157 31.823 -0.045 0.000 0.992 159 V HN 0.846 nan 8.190 nan 0.000 0.428 160 V N 2.066 121.942 119.914 -0.063 0.000 3.102 160 V HA 0.710 4.826 4.120 -0.006 0.000 0.312 160 V C -0.714 175.332 176.094 -0.079 0.000 1.135 160 V CA -1.162 61.096 62.300 -0.071 0.000 1.022 160 V CB 2.227 34.022 31.823 -0.047 0.000 1.056 160 V HN 0.744 nan 8.190 nan 0.000 0.436 161 K N 1.962 122.316 120.400 -0.078 0.000 2.159 161 K HA 0.581 4.898 4.320 -0.006 0.000 0.266 161 K C -1.249 175.332 176.600 -0.031 0.000 0.975 161 K CA -0.880 55.373 56.287 -0.056 0.000 0.865 161 K CB 1.792 34.260 32.500 -0.053 0.000 1.087 161 K HN 0.450 nan 8.250 nan 0.000 0.446 162 L N 3.514 124.730 121.223 -0.012 0.000 2.490 162 L HA 0.148 4.485 4.340 -0.006 0.000 0.274 162 L C 0.220 177.146 176.870 0.093 0.000 1.201 162 L CA 0.578 55.434 54.840 0.027 0.000 0.869 162 L CB -0.113 41.970 42.059 0.041 0.000 1.123 162 L HN 0.493 nan 8.230 nan 0.000 0.484 163 I N 2.060 122.683 120.570 0.089 0.000 2.412 163 I HA 0.241 4.408 4.170 -0.006 0.000 0.296 163 I C 0.518 176.657 176.117 0.038 0.000 0.987 163 I CA -0.596 60.743 61.300 0.065 0.000 1.180 163 I CB 1.811 39.858 38.000 0.078 0.000 1.340 163 I HN 0.748 nan 8.210 nan 0.000 0.455 164 S N 3.349 118.964 115.700 -0.141 0.000 2.573 164 S HA -0.057 4.410 4.470 -0.006 0.000 0.277 164 S C 1.095 175.659 174.600 -0.061 0.000 1.346 164 S CA -0.037 58.049 58.200 -0.190 0.000 1.034 164 S CB 0.676 63.445 63.200 -0.718 0.000 0.879 164 S HN 0.752 nan 8.310 nan 0.000 0.528 165 H N 1.868 120.908 119.070 -0.050 0.000 2.352 165 H HA -0.073 4.480 4.556 -0.006 0.000 0.299 165 H C 2.303 177.599 175.328 -0.053 0.000 1.097 165 H CA 2.245 58.285 56.048 -0.012 0.000 1.311 165 H CB -0.086 29.693 29.762 0.028 0.000 1.377 165 H HN 0.649 nan 8.280 nan 0.000 0.504 166 R N 0.750 121.153 120.500 -0.161 0.000 2.091 166 R HA -0.174 4.163 4.340 -0.006 0.000 0.238 166 R C 2.253 178.386 176.300 -0.279 0.000 1.136 166 R CA 2.071 58.037 56.100 -0.222 0.000 0.959 166 R CB -0.309 29.891 30.300 -0.166 0.000 0.856 166 R HN 0.632 nan 8.270 nan 0.000 0.437 167 E N -0.535 119.466 120.200 -0.330 0.000 2.046 167 E HA -0.168 4.179 4.350 -0.006 0.000 0.190 167 E C 2.038 178.331 176.600 -0.513 0.000 0.982 167 E CA 1.166 57.299 56.400 -0.445 0.000 0.800 167 E CB -0.228 29.194 29.700 -0.463 0.000 0.756 167 E HN 0.352 nan 8.360 nan 0.000 0.449 168 c N 1.324 119.752 118.600 -0.286 0.000 2.410 168 c HA -0.084 4.482 4.570 -0.006 0.000 0.281 168 c C 1.393 175.478 174.090 -0.008 0.000 1.318 168 c CA 0.584 56.877 56.329 -0.059 0.000 1.776 168 c CB -0.853 41.726 42.510 0.114 0.000 1.942 168 c HN 0.407 nan 8.230 nan 0.000 0.508 169 Q N 0.014 119.713 119.800 -0.169 0.000 3.027 169 Q HA 0.080 4.417 4.340 -0.006 0.000 0.260 169 Q C 0.564 176.527 176.000 -0.062 0.000 1.379 169 Q CA -0.201 55.533 55.803 -0.116 0.000 1.038 169 Q CB -0.179 28.392 28.738 -0.278 0.000 1.578 169 Q HN 0.703 nan 8.270 nan 0.000 0.571 170 H N -0.369 118.736 119.070 0.059 0.000 2.464 170 H HA -0.315 4.237 4.556 -0.006 0.000 0.275 170 H C 0.306 175.553 175.328 -0.135 0.000 1.037 170 H CA 1.675 57.711 56.048 -0.020 0.000 0.949 170 H CB -0.254 29.493 29.762 -0.025 0.000 1.257 170 H HN 0.513 nan 8.280 nan 0.000 0.515 171 Y N -1.040 119.181 120.300 -0.131 0.000 2.926 171 Y HA -0.012 4.534 4.550 -0.006 0.000 0.207 171 Y C 1.716 177.349 175.900 -0.446 0.000 0.927 171 Y CA 0.610 58.501 58.100 -0.348 0.000 1.055 171 Y CB -0.460 37.873 38.460 -0.211 0.000 1.056 171 Y HN -0.087 nan 8.280 nan 0.000 0.462 172 Y N -0.152 120.287 120.300 0.232 0.000 2.500 172 Y HA 0.367 4.914 4.550 -0.006 0.000 0.246 172 Y C 1.235 177.209 175.900 0.124 0.000 1.146 172 Y CA -0.254 57.954 58.100 0.181 0.000 1.230 172 Y CB 0.173 38.799 38.460 0.277 0.000 1.214 172 Y HN 0.540 nan 8.280 nan 0.000 0.526 173 G N 0.560 109.468 108.800 0.180 0.000 2.594 173 G HA2 -0.356 3.601 3.960 -0.006 0.000 0.297 173 G HA3 -0.356 3.601 3.960 -0.006 0.000 0.297 173 G C 1.258 176.229 174.900 0.118 0.000 1.273 173 G CA 0.590 45.751 45.100 0.102 0.000 0.974 173 G HN 0.234 nan 8.290 nan 0.000 0.552 174 S N 0.927 116.684 115.700 0.095 0.000 2.607 174 S HA 0.089 4.556 4.470 -0.006 0.000 0.224 174 S C 1.844 176.529 174.600 0.142 0.000 0.969 174 S CA 1.467 59.730 58.200 0.105 0.000 0.927 174 S CB -0.059 63.184 63.200 0.071 0.000 0.772 174 S HN 0.588 nan 8.310 nan 0.000 0.533 175 E N 0.646 120.943 120.200 0.161 0.000 2.204 175 E HA -0.013 4.334 4.350 -0.006 0.000 0.194 175 E C 0.529 177.268 176.600 0.233 0.000 0.989 175 E CA 0.408 56.890 56.400 0.135 0.000 0.824 175 E CB 0.142 29.879 29.700 0.061 0.000 0.756 175 E HN 0.203 nan 8.360 nan 0.000 0.477 176 V N 2.012 122.136 119.914 0.351 0.000 2.465 176 V HA 0.163 4.280 4.120 -0.006 0.000 0.279 176 V C 0.164 176.506 176.094 0.414 0.000 1.045 176 V CA -0.173 62.382 62.300 0.424 0.000 0.938 176 V CB 1.281 33.344 31.823 0.399 0.000 0.986 176 V HN 0.244 nan 8.190 nan 0.000 0.467 177 T N 1.841 116.614 114.554 0.365 0.000 2.919 177 T HA 0.313 4.660 4.350 -0.006 0.000 0.282 177 T C 1.211 175.946 174.700 0.058 0.000 1.020 177 T CA 0.210 62.476 62.100 0.277 0.000 0.994 177 T CB 1.352 70.343 68.868 0.204 0.000 1.180 177 T HN 0.811 nan 8.240 nan 0.000 0.566 178 T N -1.961 112.493 114.554 -0.167 0.000 3.072 178 T HA 0.094 4.441 4.350 -0.006 0.000 0.266 178 T C 1.353 175.930 174.700 -0.206 0.000 1.127 178 T CA 0.491 62.400 62.100 -0.318 0.000 1.107 178 T CB -0.406 68.333 68.868 -0.216 0.000 0.910 178 T HN 0.656 nan 8.240 nan 0.000 0.513 179 K N 0.292 120.644 120.400 -0.080 0.000 2.487 179 K HA 0.316 4.633 4.320 -0.006 0.000 0.192 179 K C 0.242 176.845 176.600 0.006 0.000 1.027 179 K CA 0.223 56.447 56.287 -0.105 0.000 1.054 179 K CB -0.036 32.507 32.500 0.071 0.000 0.824 179 K HN 0.469 nan 8.250 nan 0.000 0.510 180 M N 0.666 120.286 119.600 0.035 0.000 2.662 180 M HA 0.417 4.893 4.480 -0.006 0.000 0.310 180 M C -0.856 175.492 176.300 0.080 0.000 1.204 180 M CA -0.787 54.577 55.300 0.106 0.000 0.891 180 M CB 2.163 34.875 32.600 0.187 0.000 1.732 180 M HN -0.175 nan 8.290 nan 0.000 0.467 181 L N 0.916 122.206 121.223 0.111 0.000 2.362 181 L HA 0.569 4.905 4.340 -0.006 0.000 0.275 181 L C -1.228 175.750 176.870 0.181 0.000 0.998 181 L CA -0.802 54.113 54.840 0.125 0.000 0.820 181 L CB 2.083 44.196 42.059 0.090 0.000 1.270 181 L HN 0.776 nan 8.230 nan 0.000 0.415 182 c N 2.637 121.334 118.600 0.161 0.000 2.370 182 c HA 0.910 5.477 4.570 -0.006 0.000 0.354 182 c C 0.459 174.649 174.090 0.166 0.000 1.218 182 c CA -0.406 56.038 56.329 0.191 0.000 2.154 182 c CB 0.879 43.508 42.510 0.199 0.000 2.391 182 c HN 0.888 nan 8.230 nan 0.000 0.540 183 A N 1.578 124.527 122.820 0.215 0.000 2.547 183 A HA 0.975 5.291 4.320 -0.006 0.000 0.297 183 A C -0.540 177.128 177.584 0.139 0.000 1.056 183 A CA 0.329 52.421 52.037 0.090 0.000 0.688 183 A CB 1.283 20.215 19.000 -0.112 0.000 1.282 183 A HN 1.657 nan 8.150 nan 0.000 0.400 184 A N 0.071 122.907 122.820 0.026 0.000 5.450 184 A HA 0.608 4.924 4.320 -0.006 0.000 0.198 184 A C -0.018 177.447 177.584 -0.198 0.000 0.883 184 A CA 0.184 52.196 52.037 -0.042 0.000 0.784 184 A CB -0.383 18.582 19.000 -0.058 0.000 2.043 184 A HN 0.976 nan 8.150 nan 0.000 0.994 185 Q N -1.139 118.406 119.800 -0.425 0.000 2.253 185 Q HA -0.295 4.041 4.340 -0.006 0.000 0.216 185 Q C -0.567 175.383 176.000 -0.082 0.000 0.967 185 Q CA 2.050 57.732 55.803 -0.202 0.000 1.030 185 Q CB -1.268 27.428 28.738 -0.069 0.000 1.299 185 Q HN 0.780 nan 8.270 nan 0.000 0.541 186 W N -1.339 119.957 121.300 -0.007 0.000 5.121 186 W HA -0.309 4.347 4.660 -0.006 0.000 0.372 186 W C 1.016 177.528 176.519 -0.012 0.000 1.394 186 W CA 0.933 58.270 57.345 -0.014 0.000 0.885 186 W CB -2.016 27.426 29.460 -0.031 0.000 2.520 186 W HN 0.178 nan 8.180 nan 0.000 1.455 187 K N -1.180 119.260 120.400 0.067 0.000 2.354 187 K HA 0.167 4.484 4.320 -0.006 0.000 0.194 187 K C 0.915 177.530 176.600 0.025 0.000 1.038 187 K CA 0.815 57.131 56.287 0.048 0.000 1.052 187 K CB 1.139 33.646 32.500 0.012 0.000 0.861 187 K HN 0.035 nan 8.250 nan 0.000 0.535 188 T N 0.231 114.792 114.554 0.013 0.000 2.916 188 T HA 0.353 4.700 4.350 -0.006 0.000 0.305 188 T C -2.163 172.555 174.700 0.030 0.000 1.119 188 T CA -0.610 61.492 62.100 0.003 0.000 1.008 188 T CB 1.784 70.632 68.868 -0.032 0.000 1.129 188 T HN 0.007 nan 8.240 nan 0.000 0.480 189 D N 0.636 121.059 120.400 0.039 0.000 2.742 189 D HA 0.344 4.981 4.640 -0.006 0.000 0.262 189 D C -0.435 175.904 176.300 0.065 0.000 1.240 189 D CA -0.174 53.872 54.000 0.077 0.000 0.752 189 D CB 1.777 42.641 40.800 0.107 0.000 1.290 189 D HN 0.655 nan 8.370 nan 0.000 0.420 190 S N 0.017 115.774 115.700 0.095 0.000 2.580 190 S HA 0.527 4.994 4.470 -0.006 0.000 0.266 190 S C 0.256 174.887 174.600 0.051 0.000 1.354 190 S CA -0.325 57.915 58.200 0.067 0.000 1.008 190 S CB 0.913 64.150 63.200 0.062 0.000 0.898 190 S HN 0.655 nan 8.310 nan 0.000 0.555 191 c N 0.619 119.249 118.600 0.050 0.000 3.332 191 c HA 0.477 5.043 4.570 -0.006 0.000 0.329 191 c C -0.494 173.652 174.090 0.092 0.000 1.434 191 c CA -0.588 55.783 56.329 0.071 0.000 1.314 191 c CB 1.334 43.890 42.510 0.076 0.000 1.664 191 c HN 1.101 nan 8.230 nan 0.000 0.457 192 Q N 0.707 120.588 119.800 0.134 0.000 2.398 192 Q HA 0.340 4.676 4.340 -0.006 0.000 0.329 192 Q C 1.140 177.257 176.000 0.195 0.000 1.079 192 Q CA 2.015 57.932 55.803 0.191 0.000 1.041 192 Q CB 0.088 28.964 28.738 0.231 0.000 1.084 192 Q HN 1.614 nan 8.270 nan 0.000 0.386 193 G N 3.705 112.586 108.800 0.135 0.000 2.213 193 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.226 193 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.226 193 G C 0.366 175.261 174.900 -0.007 0.000 0.992 193 G CA 0.204 45.241 45.100 -0.105 0.000 0.632 193 G HN 0.744 nan 8.290 nan 0.000 0.511 194 D N 1.100 121.525 120.400 0.041 0.000 2.348 194 D HA 0.177 4.813 4.640 -0.006 0.000 0.211 194 D C 1.379 177.747 176.300 0.114 0.000 0.998 194 D CA 0.733 54.786 54.000 0.090 0.000 0.873 194 D CB 0.081 40.916 40.800 0.059 0.000 0.925 194 D HN 0.376 nan 8.370 nan 0.000 0.524 195 S N -0.400 115.353 115.700 0.088 0.000 2.573 195 S HA 0.239 4.705 4.470 -0.006 0.000 0.297 195 S C 1.603 176.179 174.600 -0.040 0.000 1.280 195 S CA 0.873 59.099 58.200 0.042 0.000 1.061 195 S CB 0.833 64.079 63.200 0.077 0.000 0.812 195 S HN 0.487 nan 8.310 nan 0.000 0.500 196 G N 2.017 110.787 108.800 -0.050 0.000 2.241 196 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.244 196 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.244 196 G C 0.440 175.386 174.900 0.077 0.000 0.998 196 G CA 0.022 45.091 45.100 -0.052 0.000 0.621 196 G HN 1.151 nan 8.290 nan 0.000 0.519 197 G N 0.942 109.848 108.800 0.177 0.000 2.616 197 G HA2 0.603 4.559 3.960 -0.006 0.000 0.268 197 G HA3 0.603 4.559 3.960 -0.006 0.000 0.268 197 G C -1.968 173.105 174.900 0.288 0.000 1.213 197 G CA -0.225 45.073 45.100 0.330 0.000 0.926 197 G HN 0.376 nan 8.290 nan 0.000 0.523 198 P HA 0.295 nan 4.420 nan 0.000 0.281 198 P C -0.996 176.418 177.300 0.189 0.000 1.249 198 P CA -0.578 62.671 63.100 0.248 0.000 0.810 198 P CB 1.918 33.803 31.700 0.308 0.000 1.008 199 L N 3.657 124.933 121.223 0.088 0.000 2.294 199 L HA 0.393 4.730 4.340 -0.006 0.000 0.283 199 L C -1.066 175.755 176.870 -0.082 0.000 1.015 199 L CA -0.595 54.206 54.840 -0.064 0.000 0.831 199 L CB 1.190 43.048 42.059 -0.335 0.000 1.217 199 L HN 0.030 nan 8.230 nan 0.000 0.420 200 V N 4.927 124.802 119.914 -0.065 0.000 2.370 200 V HA 0.457 4.574 4.120 -0.006 0.000 0.283 200 V C -0.357 175.674 176.094 -0.105 0.000 1.023 200 V CA -0.360 61.870 62.300 -0.116 0.000 0.857 200 V CB 1.257 33.006 31.823 -0.123 0.000 0.985 200 V HN 0.912 nan 8.190 nan 0.000 0.443 201 c N 3.030 121.560 118.600 -0.118 0.000 2.456 201 c HA 0.570 5.137 4.570 -0.006 0.000 0.325 201 c C 0.716 174.753 174.090 -0.089 0.000 1.217 201 c CA -0.779 55.496 56.329 -0.091 0.000 1.687 201 c CB 1.566 44.027 42.510 -0.081 0.000 2.270 201 c HN 0.800 nan 8.230 nan 0.000 0.499 202 S N 1.820 117.480 115.700 -0.066 0.000 2.422 202 S HA 0.542 5.008 4.470 -0.006 0.000 0.283 202 S C -0.835 173.734 174.600 -0.051 0.000 1.163 202 S CA -0.249 57.916 58.200 -0.057 0.000 1.054 202 S CB -0.332 62.846 63.200 -0.037 0.000 0.967 202 S HN 0.540 nan 8.310 nan 0.000 0.499 203 L N 5.187 126.379 121.223 -0.052 0.000 2.343 203 L HA 0.477 4.814 4.340 -0.006 0.000 0.278 203 L C 0.078 176.928 176.870 -0.035 0.000 0.996 203 L CA 0.390 55.205 54.840 -0.042 0.000 0.831 203 L CB 1.278 43.311 42.059 -0.043 0.000 1.232 203 L HN 0.850 nan 8.230 nan 0.000 0.413 204 Q N 3.566 123.349 119.800 -0.028 0.000 2.435 204 Q HA -0.172 4.164 4.340 -0.006 0.000 0.312 204 Q C 1.047 177.034 176.000 -0.021 0.000 1.333 204 Q CA 1.196 56.986 55.803 -0.022 0.000 0.883 204 Q CB -1.578 27.148 28.738 -0.019 0.000 1.170 204 Q HN 1.216 nan 8.270 nan 0.000 0.443 205 G N -0.593 108.194 108.800 -0.021 0.000 2.160 205 G HA2 -0.388 3.569 3.960 -0.006 0.000 0.251 205 G HA3 -0.388 3.569 3.960 -0.006 0.000 0.251 205 G C -0.053 174.835 174.900 -0.020 0.000 1.008 205 G CA 0.374 45.464 45.100 -0.017 0.000 0.724 205 G HN 0.455 nan 8.290 nan 0.000 0.514 206 R N -0.347 120.134 120.500 -0.032 0.000 2.575 206 R HA 0.583 4.920 4.340 -0.006 0.000 0.293 206 R C 0.497 176.752 176.300 -0.076 0.000 0.983 206 R CA -1.184 54.889 56.100 -0.045 0.000 0.887 206 R CB 0.442 30.716 30.300 -0.043 0.000 1.184 206 R HN 0.080 nan 8.270 nan 0.000 0.445 207 M N 3.355 122.892 119.600 -0.104 0.000 2.268 207 M HA 0.124 4.601 4.480 -0.006 0.000 0.349 207 M C -0.505 175.648 176.300 -0.245 0.000 1.485 207 M CA 0.683 55.866 55.300 -0.195 0.000 1.094 207 M CB 0.645 33.067 32.600 -0.296 0.000 1.843 207 M HN 0.559 nan 8.290 nan 0.000 0.460 208 T N 3.937 118.361 114.554 -0.217 0.000 2.841 208 T HA 0.415 4.761 4.350 -0.006 0.000 0.283 208 T C -0.276 174.302 174.700 -0.203 0.000 1.000 208 T CA -0.691 61.301 62.100 -0.181 0.000 0.977 208 T CB 1.911 70.715 68.868 -0.107 0.000 0.979 208 T HN 0.523 nan 8.240 nan 0.000 0.446 209 L N 3.842 124.955 121.223 -0.183 0.000 2.448 209 L HA 0.249 4.585 4.340 -0.006 0.000 0.278 209 L C 1.344 178.176 176.870 -0.063 0.000 1.201 209 L CA 0.791 55.552 54.840 -0.132 0.000 1.036 209 L CB -0.697 41.306 42.059 -0.094 0.000 1.325 209 L HN 0.746 nan 8.230 nan 0.000 0.441 210 T N 2.057 116.570 114.554 -0.069 0.000 2.851 210 T HA 0.229 4.575 4.350 -0.006 0.000 0.262 210 T C 0.716 175.411 174.700 -0.007 0.000 1.043 210 T CA 0.903 62.978 62.100 -0.041 0.000 1.140 210 T CB 0.021 68.849 68.868 -0.067 0.000 0.872 210 T HN 0.681 nan 8.240 nan 0.000 0.446 211 G N -0.274 108.520 108.800 -0.010 0.000 2.725 211 G HA2 0.698 4.655 3.960 -0.006 0.000 0.288 211 G HA3 0.698 4.655 3.960 -0.006 0.000 0.288 211 G C -1.749 173.234 174.900 0.139 0.000 1.399 211 G CA -0.806 44.338 45.100 0.074 0.000 0.859 211 G HN 0.266 nan 8.290 nan 0.000 0.479 212 I N 0.524 121.219 120.570 0.209 0.000 2.466 212 I HA 0.253 4.420 4.170 -0.006 0.000 0.289 212 I C -0.012 176.244 176.117 0.232 0.000 1.026 212 I CA -1.027 60.387 61.300 0.189 0.000 1.078 212 I CB 2.368 40.410 38.000 0.069 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 4.978 125.027 119.914 0.224 0.000 2.539 213 V HA -0.055 4.061 4.120 -0.006 0.000 0.300 213 V C 0.868 176.936 176.094 -0.043 0.000 1.019 213 V CA 0.902 63.188 62.300 -0.024 0.000 1.160 213 V CB 0.765 32.621 31.823 0.055 0.000 0.901 213 V HN 0.988 nan 8.190 nan 0.000 0.481 214 S N 4.828 120.440 115.700 -0.147 0.000 3.313 214 S HA 0.328 4.795 4.470 -0.006 0.000 0.247 214 S C -0.049 174.744 174.600 0.322 0.000 1.058 214 S CA 0.074 58.367 58.200 0.156 0.000 0.794 214 S CB 0.546 63.876 63.200 0.216 0.000 0.842 214 S HN 0.895 nan 8.310 nan 0.000 0.526 215 W N -0.048 121.190 121.300 -0.103 0.000 2.923 215 W HA 0.618 5.274 4.660 -0.006 0.000 0.373 215 W C -0.449 175.957 176.519 -0.188 0.000 1.205 215 W CA -0.431 56.836 57.345 -0.129 0.000 1.180 215 W CB 0.288 29.626 29.460 -0.204 0.000 1.477 215 W HN 0.609 nan 8.180 nan 0.000 0.581 216 G N 0.899 109.781 108.800 0.136 0.000 2.313 216 G HA2 0.419 4.376 3.960 -0.006 0.000 0.296 216 G HA3 0.419 4.376 3.960 -0.006 0.000 0.296 216 G C -2.250 172.782 174.900 0.220 0.000 1.356 216 G CA -0.952 44.140 45.100 -0.013 0.000 0.833 216 G HN 0.708 nan 8.290 nan 0.000 0.552 220 c N 0.055 118.693 118.600 0.064 0.000 2.431 220 c HA 0.747 5.313 4.570 -0.006 0.000 0.321 220 c C 1.014 175.153 174.090 0.082 0.000 1.202 220 c CA 0.543 56.917 56.329 0.075 0.000 1.398 220 c CB 0.190 42.743 42.510 0.071 0.000 2.047 220 c HN 2.474 nan 8.230 nan 0.000 0.465 221 A N 3.083 125.976 122.820 0.122 0.000 2.745 221 A HA -0.172 4.145 4.320 -0.006 0.000 0.296 221 A C 0.452 178.119 177.584 0.139 0.000 1.500 221 A CA 1.264 53.409 52.037 0.178 0.000 0.766 221 A CB -1.893 17.189 19.000 0.137 0.000 1.030 221 A HN 0.847 nan 8.150 nan 0.000 0.489 222 L N -1.253 119.997 121.223 0.044 0.000 2.497 222 L HA 0.180 4.517 4.340 -0.006 0.000 0.192 222 L C 1.639 178.228 176.870 -0.468 0.000 1.323 222 L CA 0.094 54.855 54.840 -0.132 0.000 2.901 222 L CB -0.574 41.403 42.059 -0.138 0.000 2.761 222 L HN 0.419 nan 8.230 nan 0.000 1.096 223 D N 0.494 119.495 120.400 -2.331 0.000 3.198 223 D HA -0.190 4.446 4.640 -0.006 0.000 0.194 223 D C -0.056 175.405 176.300 -1.399 0.000 1.219 223 D CA 1.320 54.266 54.000 -1.757 0.000 0.742 223 D CB -0.572 39.541 40.800 -1.145 0.000 0.962 223 D HN 0.165 nan 8.370 nan 0.000 0.387 224 K N 0.126 119.932 120.400 -0.990 0.000 2.624 224 K HA 0.330 4.647 4.320 -0.006 0.000 0.200 224 K C -2.544 174.060 176.600 0.007 0.000 1.036 224 K CA -1.707 54.280 56.287 -0.500 0.000 1.029 224 K CB 1.684 34.023 32.500 -0.267 0.000 1.317 224 K HN 0.006 nan 8.250 nan 0.000 0.555 225 P HA -0.002 nan 4.420 nan 0.000 0.270 225 P C 0.455 177.902 177.300 0.244 0.000 1.223 225 P CA -0.117 63.207 63.100 0.373 0.000 0.785 225 P CB 0.645 32.575 31.700 0.383 0.000 0.923 226 G N 0.890 109.800 108.800 0.184 0.000 2.353 226 G HA2 0.330 4.287 3.960 -0.006 0.000 0.239 226 G HA3 0.330 4.287 3.960 -0.006 0.000 0.239 226 G C -0.533 174.270 174.900 -0.162 0.000 1.295 226 G CA -0.171 44.922 45.100 -0.012 0.000 0.884 226 G HN 0.331 nan 8.290 nan 0.000 0.537 227 V N 2.471 121.973 119.914 -0.687 0.000 2.581 227 V HA 0.525 4.641 4.120 -0.006 0.000 0.303 227 V C -0.898 174.690 176.094 -0.842 0.000 1.041 227 V CA -0.781 61.027 62.300 -0.820 0.000 0.907 227 V CB 1.248 32.015 31.823 -1.761 0.000 0.994 227 V HN 0.630 nan 8.190 nan 0.000 0.442 228 Y N 0.314 120.489 120.300 -0.209 0.000 2.442 228 Y HA 0.466 5.013 4.550 -0.006 0.000 0.344 228 Y C 0.692 176.589 175.900 -0.005 0.000 0.976 228 Y CA -0.872 57.190 58.100 -0.063 0.000 1.040 228 Y CB 1.904 40.345 38.460 -0.032 0.000 1.228 228 Y HN 0.558 nan 8.280 nan 0.000 0.451 229 T N 3.466 118.105 114.554 0.143 0.000 2.867 229 T HA 0.066 4.412 4.350 -0.006 0.000 0.297 229 T C 0.309 175.098 174.700 0.148 0.000 0.989 229 T CA -0.218 61.949 62.100 0.111 0.000 1.159 229 T CB -0.006 68.836 68.868 -0.043 0.000 0.928 229 T HN 0.437 nan 8.240 nan 0.000 0.538 230 R N 4.074 124.683 120.500 0.182 0.000 2.308 230 R HA 0.220 4.557 4.340 -0.006 0.000 0.325 230 R C 0.959 177.404 176.300 0.243 0.000 1.161 230 R CA -0.299 55.870 56.100 0.115 0.000 1.022 230 R CB -0.136 30.102 30.300 -0.102 0.000 1.091 230 R HN 0.519 nan 8.270 nan 0.000 0.497 231 V N 2.805 122.831 119.914 0.186 0.000 2.392 231 V HA -0.289 3.827 4.120 -0.006 0.000 0.249 231 V C 2.268 178.499 176.094 0.227 0.000 1.059 231 V CA 2.299 64.731 62.300 0.221 0.000 1.051 231 V CB -0.386 31.502 31.823 0.108 0.000 0.658 231 V HN 0.917 nan 8.190 nan 0.000 0.455 232 S N -0.243 115.534 115.700 0.127 0.000 2.440 232 S HA -0.283 4.183 4.470 -0.006 0.000 0.238 232 S C 1.691 176.234 174.600 -0.095 0.000 1.010 232 S CA 1.793 60.000 58.200 0.012 0.000 0.972 232 S CB -0.641 62.549 63.200 -0.016 0.000 0.774 232 S HN 0.724 nan 8.310 nan 0.000 0.501 233 H N -0.502 118.453 119.070 -0.190 0.000 2.547 233 H HA 0.370 4.922 4.556 -0.006 0.000 0.266 233 H C 0.260 175.301 175.328 -0.478 0.000 0.988 233 H CA -0.016 55.807 56.048 -0.374 0.000 1.147 233 H CB -0.190 29.388 29.762 -0.308 0.000 1.365 233 H HN 0.563 nan 8.280 nan 0.000 0.589 234 F N -0.890 119.117 119.950 0.095 0.000 2.683 234 F HA 0.187 4.711 4.527 -0.005 0.000 0.306 234 F C 1.397 177.311 175.800 0.189 0.000 1.102 234 F CA -0.074 58.019 58.000 0.156 0.000 1.244 234 F CB 0.210 39.279 39.000 0.115 0.000 1.029 234 F HN 0.020 nan 8.300 nan 0.000 0.545 235 L N 0.735 122.059 121.223 0.169 0.000 2.013 235 L HA -0.184 4.153 4.340 -0.006 0.000 0.212 235 L C -0.369 176.576 176.870 0.125 0.000 1.073 235 L CA 1.744 56.651 54.840 0.112 0.000 0.753 235 L CB -1.804 40.256 42.059 0.002 0.000 0.890 235 L HN 0.076 nan 8.230 nan 0.000 0.432 236 P HA -0.227 nan 4.420 nan 0.000 0.215 236 P C 1.268 178.683 177.300 0.191 0.000 1.153 236 P CA 1.428 64.596 63.100 0.114 0.000 0.853 236 P CB -0.111 31.652 31.700 0.105 0.000 0.788 237 W N 0.188 121.570 121.300 0.137 0.000 2.358 237 W HA -0.145 4.511 4.660 -0.006 0.000 0.303 237 W C 1.933 178.577 176.519 0.208 0.000 1.208 237 W CA 1.228 58.707 57.345 0.224 0.000 1.274 237 W CB -0.667 29.003 29.460 0.349 0.000 1.138 237 W HN -0.201 nan 8.180 nan 0.000 0.515 238 I N 0.702 121.508 120.570 0.394 0.000 2.142 238 I HA -0.343 3.823 4.170 -0.006 0.000 0.240 238 I C 2.615 178.635 176.117 -0.163 0.000 1.078 238 I CA 1.738 63.078 61.300 0.067 0.000 1.343 238 I CB -0.714 37.378 38.000 0.153 0.000 1.046 238 I HN -0.069 nan 8.210 nan 0.000 0.405 239 R N 0.669 121.124 120.500 -0.076 0.000 2.091 239 R HA -0.176 4.161 4.340 -0.006 0.000 0.238 239 R C 2.549 178.720 176.300 -0.216 0.000 1.136 239 R CA 1.971 57.989 56.100 -0.137 0.000 0.959 239 R CB -0.620 29.637 30.300 -0.072 0.000 0.856 239 R HN 0.510 nan 8.270 nan 0.000 0.437 240 S N -0.134 115.425 115.700 -0.234 0.000 2.387 240 S HA -0.131 4.335 4.470 -0.006 0.000 0.226 240 S C 1.591 175.877 174.600 -0.524 0.000 1.026 240 S CA 1.071 59.064 58.200 -0.345 0.000 0.972 240 S CB -0.315 62.671 63.200 -0.357 0.000 0.814 240 S HN 0.427 nan 8.310 nan 0.000 0.477 241 H N 1.819 120.552 119.070 -0.562 0.000 2.535 241 H HA 0.151 4.704 4.556 -0.006 0.000 0.273 241 H C 1.217 176.127 175.328 -0.696 0.000 0.983 241 H CA 1.346 57.008 56.048 -0.644 0.000 1.238 241 H CB -0.031 29.146 29.762 -0.975 0.000 1.412 241 H HN 0.632 nan 8.280 nan 0.000 0.562 242 T N -1.135 113.014 114.554 -0.674 0.000 3.419 242 T HA 0.340 4.687 4.350 -0.006 0.000 0.228 242 T C 0.353 174.839 174.700 -0.358 0.000 0.939 242 T CA -0.377 61.176 62.100 -0.911 0.000 0.992 242 T CB 0.086 68.285 68.868 -1.115 0.000 1.186 242 T HN 0.224 nan 8.240 nan 0.000 0.612 243 K N 0.532 120.816 120.400 -0.193 0.000 2.089 243 K HA 0.413 4.730 4.320 -0.006 0.000 0.312 243 K C 0.769 177.376 176.600 0.011 0.000 0.959 243 K CA -0.555 55.694 56.287 -0.065 0.000 0.693 243 K CB 0.642 33.074 32.500 -0.113 0.000 3.498 243 K HN 0.204 nan 8.250 nan 0.000 1.230 244 E N 0.273 120.456 120.200 -0.028 0.000 2.626 244 E HA 0.109 4.456 4.350 -0.006 0.000 0.194 244 E C -0.400 176.182 176.600 -0.029 0.000 0.950 244 E CA 0.680 57.077 56.400 -0.004 0.000 1.583 244 E CB 1.230 30.933 29.700 0.006 0.000 1.881 244 E HN 0.399 nan 8.360 nan 0.000 0.979 245 E N 0.000 120.165 120.200 -0.058 0.000 2.725 245 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 245 E CA 0.000 nan 56.400 nan 0.000 0.976 245 E CB 0.000 nan 29.700 nan 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440