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 2xz5_1_B DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYXEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERRAG 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 A N 1.541 124.344 122.820 -0.028 0.000 1.873 2 A HA -0.267 4.057 4.320 0.006 0.000 0.218 2 A C 1.716 179.286 177.584 -0.024 0.000 1.193 2 A CA 2.145 54.167 52.037 -0.025 0.000 0.629 2 A CB -0.752 18.240 19.000 -0.014 0.000 0.826 2 A HN 0.396 nan 8.150 nan 0.000 0.447 3 N N -0.367 118.327 118.700 -0.009 0.000 2.084 3 N HA -0.145 4.599 4.740 0.006 0.000 0.190 3 N C 1.643 177.126 175.510 -0.045 0.000 1.030 3 N CA 1.621 54.682 53.050 0.019 0.000 0.849 3 N CB -0.567 37.945 38.487 0.041 0.000 1.012 3 N HN 0.410 nan 8.380 nan 0.000 0.423 4 L N 1.084 122.242 121.223 -0.107 0.000 2.056 4 L HA 0.027 4.371 4.340 0.006 0.000 0.207 4 L C 2.301 178.996 176.870 -0.292 0.000 1.078 4 L CA 1.299 55.995 54.840 -0.238 0.000 0.749 4 L CB -0.669 41.279 42.059 -0.185 0.000 0.901 4 L HN 0.084 nan 8.230 nan 0.000 0.433 5 M N -0.986 118.505 119.600 -0.181 0.000 2.082 5 M HA -0.278 4.205 4.480 0.006 0.000 0.258 5 M C 2.499 178.707 176.300 -0.154 0.000 1.069 5 M CA 1.985 57.190 55.300 -0.159 0.000 1.102 5 M CB -0.237 32.306 32.600 -0.095 0.000 1.336 5 M HN 0.211 nan 8.290 nan 0.000 0.404 6 R N -0.010 120.430 120.500 -0.099 0.000 2.073 6 R HA -0.189 4.155 4.340 0.006 0.000 0.234 6 R C 2.102 178.330 176.300 -0.120 0.000 1.134 6 R CA 1.612 57.694 56.100 -0.031 0.000 0.952 6 R CB -0.479 29.869 30.300 0.080 0.000 0.850 6 R HN 0.309 nan 8.270 nan 0.000 0.433 7 L N 1.597 122.616 121.223 -0.340 0.000 2.012 7 L HA -0.198 4.146 4.340 0.006 0.000 0.210 7 L C 1.805 178.272 176.870 -0.672 0.000 1.073 7 L CA 1.951 56.271 54.840 -0.867 0.000 0.748 7 L CB -0.380 40.962 42.059 -1.195 0.000 0.891 7 L HN 0.074 nan 8.230 nan 0.000 0.431 8 K N -0.940 119.088 120.400 -0.620 0.000 2.057 8 K HA -0.167 4.157 4.320 0.006 0.000 0.207 8 K C 2.354 178.828 176.600 -0.211 0.000 1.049 8 K CA 1.509 57.497 56.287 -0.497 0.000 0.931 8 K CB -0.371 31.831 32.500 -0.496 0.000 0.714 8 K HN 0.480 nan 8.250 nan 0.000 0.440 9 S N 1.314 116.924 115.700 -0.150 0.000 2.355 9 S HA -0.164 4.309 4.470 0.006 0.000 0.222 9 S C 1.455 176.096 174.600 0.069 0.000 1.031 9 S CA 1.646 59.846 58.200 -0.001 0.000 0.993 9 S CB -0.211 62.986 63.200 -0.006 0.000 0.859 9 S HN 0.179 nan 8.310 nan 0.000 0.453 10 D N 1.241 121.635 120.400 -0.010 0.000 2.144 10 D HA 0.001 4.645 4.640 0.006 0.000 0.200 10 D C 1.935 178.244 176.300 0.014 0.000 0.978 10 D CA 0.752 54.768 54.000 0.026 0.000 0.833 10 D CB -0.412 40.432 40.800 0.072 0.000 0.961 10 D HN 0.381 nan 8.370 nan 0.000 0.470 11 L N -0.329 120.866 121.223 -0.047 0.000 2.141 11 L HA -0.114 4.229 4.340 0.006 0.000 0.209 11 L C 2.192 179.127 176.870 0.109 0.000 1.094 11 L CA 0.607 55.457 54.840 0.017 0.000 0.763 11 L CB -0.223 41.824 42.059 -0.020 0.000 0.908 11 L HN 0.007 nan 8.230 nan 0.000 0.437 12 F N 0.734 120.669 119.950 -0.025 0.000 2.187 12 F HA -0.083 4.448 4.527 0.006 0.000 0.295 12 F C 2.245 178.056 175.800 0.018 0.000 1.091 12 F CA 1.289 59.292 58.000 0.006 0.000 1.308 12 F CB -0.155 38.837 39.000 -0.013 0.000 1.030 12 F HN 0.045 nan 8.300 nan 0.000 0.487 13 N N 1.094 119.719 118.700 -0.125 0.000 2.300 13 N HA -0.109 4.635 4.740 0.006 0.000 0.179 13 N C 1.989 177.425 175.510 -0.124 0.000 1.016 13 N CA 1.141 54.067 53.050 -0.207 0.000 0.876 13 N CB -0.603 37.874 38.487 -0.016 0.000 0.979 13 N HN 0.459 nan 8.380 nan 0.000 0.432 14 R N 1.291 121.767 120.500 -0.041 0.000 2.159 14 R HA -0.057 4.286 4.340 0.006 0.000 0.237 14 R C -0.215 176.073 176.300 -0.019 0.000 1.131 14 R CA 1.104 57.202 56.100 -0.004 0.000 0.982 14 R CB -0.097 30.227 30.300 0.040 0.000 0.868 14 R HN 0.211 nan 8.270 nan 0.000 0.453 15 S N -0.680 114.990 115.700 -0.050 0.000 2.543 15 S HA 0.510 4.984 4.470 0.006 0.000 0.274 15 S C -3.016 171.537 174.600 -0.079 0.000 1.149 15 S CA -1.621 56.557 58.200 -0.038 0.000 0.866 15 S CB 2.147 65.358 63.200 0.018 0.000 1.111 15 S HN -0.001 nan 8.310 nan 0.000 0.457 16 P HA 0.337 nan 4.420 nan 0.000 0.273 16 P C -0.188 177.122 177.300 0.016 0.000 1.250 16 P CA -0.708 62.353 63.100 -0.065 0.000 0.793 16 P CB 0.188 31.866 31.700 -0.037 0.000 1.011 17 M N 1.676 121.308 119.600 0.054 0.000 2.286 17 M HA -0.053 4.431 4.480 0.006 0.000 0.365 17 M C -0.567 175.830 176.300 0.161 0.000 1.443 17 M CA 0.133 55.520 55.300 0.144 0.000 0.951 17 M CB -0.852 31.842 32.600 0.156 0.000 1.961 17 M HN 0.254 nan 8.290 nan 0.000 0.468 18 Y N 9.047 129.394 120.300 0.079 0.000 2.805 18 Y HA 0.156 4.710 4.550 0.006 0.000 0.331 18 Y C -1.521 174.384 175.900 0.008 0.000 1.241 18 Y CA -1.174 56.936 58.100 0.018 0.000 1.546 18 Y CB 0.229 38.693 38.460 0.006 0.000 1.248 18 Y HN 0.631 nan 8.280 nan 0.000 0.559 19 P HA 0.225 nan 4.420 nan 0.000 0.255 19 P C 0.202 177.210 177.300 -0.487 0.000 1.301 19 P CA 0.966 63.865 63.100 -0.334 0.000 0.817 19 P CB -0.170 31.396 31.700 -0.223 0.000 1.259 20 G N 1.444 109.526 108.800 -1.197 0.000 2.756 20 G HA2 -0.112 3.852 3.960 0.006 0.000 0.678 20 G HA3 -0.112 3.852 3.960 0.006 0.000 0.678 20 G C -3.107 171.202 174.900 -0.985 0.000 1.349 20 G CA -0.800 43.620 45.100 -1.134 0.000 0.847 20 G HN 0.108 nan 8.290 nan 0.000 0.548 21 P HA 0.486 nan 4.420 nan 0.000 0.274 21 P C 0.275 177.478 177.300 -0.162 0.000 1.246 21 P CA 0.620 63.485 63.100 -0.391 0.000 0.795 21 P CB 1.186 32.647 31.700 -0.399 0.000 1.006 22 T N -2.846 111.662 114.554 -0.076 0.000 2.838 22 T HA 0.402 4.756 4.350 0.006 0.000 0.292 22 T C 0.952 175.667 174.700 0.025 0.000 1.113 22 T CA -0.771 61.330 62.100 0.003 0.000 1.008 22 T CB 1.264 70.118 68.868 -0.024 0.000 1.259 22 T HN 0.010 nan 8.240 nan 0.000 0.520 23 K N 0.527 120.951 120.400 0.040 0.000 2.103 23 K HA -0.052 4.271 4.320 0.006 0.000 0.207 23 K C 1.678 178.288 176.600 0.016 0.000 1.048 23 K CA 1.756 58.067 56.287 0.040 0.000 0.930 23 K CB -0.269 32.224 32.500 -0.012 0.000 0.716 23 K HN 0.557 nan 8.250 nan 0.000 0.444 24 D N 0.056 120.455 120.400 -0.001 0.000 2.234 24 D HA -0.096 4.547 4.640 0.006 0.000 0.205 24 D C -0.031 176.269 176.300 -0.000 0.000 0.962 24 D CA 1.015 55.011 54.000 -0.006 0.000 0.855 24 D CB 0.069 40.862 40.800 -0.012 0.000 0.951 24 D HN 0.185 nan 8.370 nan 0.000 0.500 25 D N 0.529 120.927 120.400 -0.004 0.000 2.502 25 D HA 0.160 4.804 4.640 0.006 0.000 0.301 25 D C -2.585 173.708 176.300 -0.012 0.000 1.202 25 D CA -2.023 51.976 54.000 -0.002 0.000 0.878 25 D CB 1.268 42.069 40.800 0.002 0.000 1.062 25 D HN -0.092 nan 8.370 nan 0.000 0.499 26 P HA 0.317 nan 4.420 nan 0.000 0.276 26 P C -0.902 176.386 177.300 -0.020 0.000 1.261 26 P CA -0.767 62.328 63.100 -0.007 0.000 0.800 26 P CB 1.584 33.302 31.700 0.030 0.000 1.066 27 L N 0.061 121.262 121.223 -0.037 0.000 2.388 27 L HA 0.540 4.883 4.340 0.006 0.000 0.264 27 L C -0.758 176.124 176.870 0.020 0.000 0.998 27 L CA -0.045 54.785 54.840 -0.017 0.000 0.817 27 L CB 2.279 44.285 42.059 -0.088 0.000 1.338 27 L HN 0.265 nan 8.230 nan 0.000 0.414 28 T N 3.196 117.787 114.554 0.061 0.000 2.791 28 T HA 0.562 4.916 4.350 0.006 0.000 0.288 28 T C -0.823 173.956 174.700 0.130 0.000 0.999 28 T CA -0.358 61.785 62.100 0.071 0.000 0.952 28 T CB 1.266 70.164 68.868 0.050 0.000 0.938 28 T HN 0.289 nan 8.240 nan 0.000 0.444 29 V N 3.962 123.953 119.914 0.129 0.000 2.394 29 V HA 0.398 4.522 4.120 0.006 0.000 0.282 29 V C 0.521 176.685 176.094 0.117 0.000 1.031 29 V CA -0.689 61.719 62.300 0.180 0.000 0.881 29 V CB 1.546 33.459 31.823 0.150 0.000 0.982 29 V HN 0.907 nan 8.190 nan 0.000 0.451 30 T N 6.937 121.560 114.554 0.116 0.000 2.744 30 T HA 0.558 4.912 4.350 0.006 0.000 0.291 30 T C -0.226 174.479 174.700 0.008 0.000 0.957 30 T CA -0.176 61.952 62.100 0.047 0.000 1.002 30 T CB 0.433 69.318 68.868 0.028 0.000 0.919 30 T HN 0.332 nan 8.240 nan 0.000 0.468 31 L N 2.718 123.915 121.223 -0.042 0.000 2.325 31 L HA 0.803 5.147 4.340 0.006 0.000 0.278 31 L C 0.587 177.326 176.870 -0.220 0.000 1.023 31 L CA -0.712 54.024 54.840 -0.173 0.000 0.811 31 L CB 1.737 43.699 42.059 -0.160 0.000 1.249 31 L HN 0.798 nan 8.230 nan 0.000 0.431 32 G N 2.289 110.839 108.800 -0.417 0.000 2.608 32 G HA2 0.518 4.482 3.960 0.006 0.000 0.285 32 G HA3 0.518 4.482 3.960 0.006 0.000 0.285 32 G C -1.489 173.118 174.900 -0.487 0.000 1.407 32 G CA -0.334 44.576 45.100 -0.318 0.000 1.276 32 G HN 0.214 nan 8.290 nan 0.000 0.587 33 F N 1.381 121.259 119.950 -0.120 0.000 2.408 33 F HA 0.527 5.058 4.527 0.006 0.000 0.344 33 F C 0.813 176.585 175.800 -0.047 0.000 1.112 33 F CA -0.381 57.540 58.000 -0.131 0.000 1.096 33 F CB 2.520 41.370 39.000 -0.251 0.000 1.129 33 F HN 0.196 nan 8.300 nan 0.000 0.486 34 T N 5.316 119.964 114.554 0.157 0.000 2.893 34 T HA 0.293 4.647 4.350 0.006 0.000 0.324 34 T C -0.672 174.152 174.700 0.208 0.000 1.082 34 T CA -0.421 61.760 62.100 0.136 0.000 0.983 34 T CB 0.330 69.240 68.868 0.071 0.000 1.005 34 T HN 0.313 nan 8.240 nan 0.000 0.475 35 L N 3.934 125.291 121.223 0.222 0.000 2.315 35 L HA 0.335 4.679 4.340 0.006 0.000 0.283 35 L C 1.286 178.357 176.870 0.335 0.000 1.089 35 L CA 0.438 55.449 54.840 0.286 0.000 0.833 35 L CB 0.852 43.052 42.059 0.236 0.000 1.170 35 L HN 0.630 nan 8.230 nan 0.000 0.442 36 Q N 1.977 121.909 119.800 0.219 0.000 2.259 36 Q HA 0.099 4.442 4.340 0.006 0.000 0.201 36 Q C -0.488 175.390 176.000 -0.202 0.000 0.938 36 Q CA 0.587 56.421 55.803 0.052 0.000 0.872 36 Q CB 0.598 29.338 28.738 0.004 0.000 0.971 36 Q HN 0.794 nan 8.270 nan 0.000 0.494 37 D N -1.276 119.083 120.400 -0.068 0.000 2.706 37 D HA 0.248 4.892 4.640 0.006 0.000 0.225 37 D C -1.587 174.791 176.300 0.130 0.000 1.241 37 D CA -0.456 53.434 54.000 -0.183 0.000 0.784 37 D CB 1.379 42.103 40.800 -0.127 0.000 1.521 37 D HN 0.077 nan 8.370 nan 0.000 0.461 38 I N 3.783 124.492 120.570 0.232 0.000 2.307 38 I HA 0.171 4.344 4.170 0.006 0.000 0.287 38 I C 1.391 177.635 176.117 0.211 0.000 1.054 38 I CA -0.590 60.792 61.300 0.136 0.000 1.218 38 I CB 1.389 39.326 38.000 -0.105 0.000 1.398 38 I HN 0.259 nan 8.210 nan 0.000 0.475 39 V N 5.005 124.999 119.914 0.133 0.000 2.255 39 V HA -0.071 4.053 4.120 0.006 0.000 0.243 39 V C 0.915 177.133 176.094 0.205 0.000 1.038 39 V CA 1.426 63.812 62.300 0.144 0.000 1.008 39 V CB -0.299 31.568 31.823 0.074 0.000 0.645 39 V HN 0.667 nan 8.190 nan 0.000 0.449 40 K N -0.779 119.698 120.400 0.128 0.000 2.469 40 K HA 0.637 4.961 4.320 0.006 0.000 0.254 40 K C -1.944 174.660 176.600 0.007 0.000 0.939 40 K CA -0.454 55.907 56.287 0.122 0.000 0.812 40 K CB 2.649 35.193 32.500 0.073 0.000 1.301 40 K HN -0.036 nan 8.250 nan 0.000 0.433 41 V N 2.709 122.640 119.914 0.029 0.000 2.531 41 V HA 0.291 4.415 4.120 0.006 0.000 0.301 41 V C -1.412 174.693 176.094 0.018 0.000 1.034 41 V CA -0.660 61.614 62.300 -0.042 0.000 0.865 41 V CB 1.789 33.547 31.823 -0.107 0.000 0.995 41 V HN 0.791 nan 8.190 nan 0.000 0.424 42 D N 2.693 123.082 120.400 -0.018 0.000 2.462 42 D HA 0.274 4.918 4.640 0.006 0.000 0.245 42 D C 0.942 177.232 176.300 -0.016 0.000 1.122 42 D CA -0.081 53.916 54.000 -0.005 0.000 0.864 42 D CB 2.120 42.912 40.800 -0.012 0.000 1.098 42 D HN 0.503 nan 8.370 nan 0.000 0.541 43 S N 1.385 117.086 115.700 0.001 0.000 2.527 43 S HA -0.094 4.379 4.470 0.006 0.000 0.222 43 S C 1.618 176.214 174.600 -0.007 0.000 0.985 43 S CA 0.713 58.910 58.200 -0.005 0.000 0.921 43 S CB -0.112 63.093 63.200 0.008 0.000 0.772 43 S HN 0.331 nan 8.310 nan 0.000 0.529 44 S N 1.437 117.134 115.700 -0.004 0.000 2.501 44 S HA 0.004 4.478 4.470 0.006 0.000 0.220 44 S C 1.653 176.247 174.600 -0.010 0.000 0.997 44 S CA 0.785 58.983 58.200 -0.004 0.000 0.919 44 S CB -0.554 62.647 63.200 0.001 0.000 0.778 44 S HN 0.743 nan 8.310 nan 0.000 0.523 45 T N -2.551 111.992 114.554 -0.017 0.000 2.986 45 T HA 0.277 4.631 4.350 0.006 0.000 0.264 45 T C 0.001 174.679 174.700 -0.036 0.000 0.964 45 T CA -0.086 62.001 62.100 -0.022 0.000 0.895 45 T CB -0.394 68.461 68.868 -0.021 0.000 1.163 45 T HN 0.205 nan 8.240 nan 0.000 0.517 46 N N 2.110 120.783 118.700 -0.046 0.000 2.726 46 N HA -0.116 4.628 4.740 0.006 0.000 0.253 46 N C -1.036 174.405 175.510 -0.115 0.000 1.059 46 N CA 0.782 53.789 53.050 -0.071 0.000 0.701 46 N CB -1.364 37.089 38.487 -0.057 0.000 0.899 46 N HN 0.769 nan 8.380 nan 0.000 0.548 47 E N -0.612 119.511 120.200 -0.129 0.000 2.266 47 E HA 0.702 5.056 4.350 0.006 0.000 0.268 47 E C -0.618 175.846 176.600 -0.226 0.000 0.879 47 E CA -0.901 55.389 56.400 -0.184 0.000 0.762 47 E CB 2.424 32.065 29.700 -0.099 0.000 1.199 47 E HN -0.008 nan 8.360 nan 0.000 0.422 48 V N 2.344 122.025 119.914 -0.388 0.000 2.709 48 V HA 0.289 4.413 4.120 0.006 0.000 0.308 48 V C -1.206 174.801 176.094 -0.145 0.000 1.062 48 V CA -0.922 61.186 62.300 -0.320 0.000 0.901 48 V CB 2.208 33.774 31.823 -0.429 0.000 1.003 48 V HN 0.640 nan 8.190 nan 0.000 0.425 49 D N 4.308 124.699 120.400 -0.016 0.000 2.303 49 D HA 0.671 5.315 4.640 0.006 0.000 0.236 49 D C -0.592 175.788 176.300 0.133 0.000 1.068 49 D CA -0.036 54.020 54.000 0.094 0.000 0.830 49 D CB 1.667 42.502 40.800 0.059 0.000 1.109 49 D HN 0.298 nan 8.370 nan 0.000 0.496 50 L N 0.987 122.351 121.223 0.234 0.000 2.333 50 L HA 0.682 5.025 4.340 0.006 0.000 0.269 50 L C -0.497 176.493 176.870 0.201 0.000 1.010 50 L CA -1.292 53.697 54.840 0.247 0.000 0.818 50 L CB 1.998 44.266 42.059 0.349 0.000 1.306 50 L HN -0.023 nan 8.230 nan 0.000 0.430 51 V N 2.340 122.343 119.914 0.148 0.000 2.378 51 V HA 0.509 4.633 4.120 0.006 0.000 0.288 51 V C -0.939 175.217 176.094 0.103 0.000 1.016 51 V CA -0.441 61.866 62.300 0.011 0.000 0.840 51 V CB 1.104 32.903 31.823 -0.040 0.000 0.994 51 V HN 0.706 nan 8.190 nan 0.000 0.431 55 Q N 3.596 123.204 119.800 -0.320 0.000 2.295 55 Q HA 0.189 4.533 4.340 0.006 0.000 0.259 55 Q C -0.916 174.988 176.000 -0.160 0.000 0.976 55 Q CA 0.101 55.781 55.803 -0.205 0.000 0.923 55 Q CB 0.885 29.530 28.738 -0.154 0.000 1.185 55 Q HN 0.458 nan 8.270 nan 0.000 0.410 56 Q N 3.947 123.734 119.800 -0.021 0.000 2.333 56 Q HA 0.536 4.880 4.340 0.006 0.000 0.267 56 Q C -1.061 175.075 176.000 0.226 0.000 1.012 56 Q CA -0.584 55.321 55.803 0.169 0.000 0.824 56 Q CB 2.242 31.203 28.738 0.373 0.000 1.290 56 Q HN 0.465 nan 8.270 nan 0.000 0.449 57 R N 2.125 122.762 120.500 0.229 0.000 2.575 57 R HA 0.628 4.972 4.340 0.006 0.000 0.293 57 R C -1.414 175.057 176.300 0.284 0.000 0.983 57 R CA -0.716 55.437 56.100 0.088 0.000 0.887 57 R CB 1.690 31.979 30.300 -0.019 0.000 1.184 57 R HN 0.757 nan 8.270 nan 0.000 0.445 58 W N 1.003 122.319 121.300 0.025 0.000 3.074 58 W HA 0.571 5.235 4.660 0.006 0.000 0.332 58 W C -1.735 174.777 176.519 -0.011 0.000 1.253 58 W CA -1.116 56.247 57.345 0.030 0.000 1.180 58 W CB 1.182 30.708 29.460 0.110 0.000 1.445 58 W HN 0.295 nan 8.180 nan 0.000 0.573 59 K N 2.156 122.607 120.400 0.085 0.000 2.324 59 K HA 0.707 5.030 4.320 0.006 0.000 0.253 59 K C -1.748 174.857 176.600 0.008 0.000 0.932 59 K CA -0.722 55.534 56.287 -0.052 0.000 0.799 59 K CB 1.527 33.987 32.500 -0.068 0.000 1.154 59 K HN 0.763 nan 8.250 nan 0.000 0.425 60 L N 4.229 125.412 121.223 -0.067 0.000 2.381 60 L HA 0.303 4.647 4.340 0.006 0.000 0.274 60 L C 0.654 177.460 176.870 -0.106 0.000 0.988 60 L CA -0.938 53.825 54.840 -0.129 0.000 0.824 60 L CB 1.817 43.744 42.059 -0.221 0.000 1.263 60 L HN 0.741 nan 8.230 nan 0.000 0.410 61 N N 0.663 119.311 118.700 -0.088 0.000 2.223 61 N HA -0.154 4.590 4.740 0.006 0.000 0.185 61 N C 1.721 177.223 175.510 -0.012 0.000 1.016 61 N CA 1.580 54.606 53.050 -0.040 0.000 0.863 61 N CB 0.012 38.488 38.487 -0.017 0.000 0.983 61 N HN 0.691 nan 8.380 nan 0.000 0.429 62 S N 0.321 116.000 115.700 -0.035 0.000 2.442 62 S HA -0.016 4.458 4.470 0.006 0.000 0.236 62 S C 1.681 176.320 174.600 0.064 0.000 1.007 62 S CA 0.582 58.791 58.200 0.014 0.000 0.965 62 S CB -0.345 62.855 63.200 -0.000 0.000 0.773 62 S HN 0.253 nan 8.310 nan 0.000 0.504 63 L N 0.415 121.672 121.223 0.057 0.000 2.653 63 L HA 0.381 4.725 4.340 0.006 0.000 0.231 63 L C 0.414 177.441 176.870 0.262 0.000 1.153 63 L CA -0.156 54.783 54.840 0.165 0.000 0.933 63 L CB -0.282 41.843 42.059 0.110 0.000 1.175 63 L HN 0.246 nan 8.230 nan 0.000 0.473 64 M N 0.278 119.975 119.600 0.162 0.000 2.249 64 M HA 0.295 4.778 4.480 0.006 0.000 0.351 64 M C -0.723 175.764 176.300 0.311 0.000 1.180 64 M CA -0.100 55.264 55.300 0.107 0.000 1.127 64 M CB 0.989 33.596 32.600 0.012 0.000 1.546 64 M HN 0.140 nan 8.290 nan 0.000 0.461 65 W N 1.207 122.578 121.300 0.119 0.000 3.074 65 W HA 0.540 5.203 4.660 0.006 0.000 0.332 65 W C -1.944 174.706 176.519 0.219 0.000 1.253 65 W CA -0.961 56.486 57.345 0.171 0.000 1.180 65 W CB 0.565 30.091 29.460 0.109 0.000 1.445 65 W HN 0.410 nan 8.180 nan 0.000 0.573 66 D N 2.186 122.847 120.400 0.436 0.000 2.373 66 D HA 0.365 5.009 4.640 0.006 0.000 0.227 66 D C -1.573 174.949 176.300 0.371 0.000 1.091 66 D CA -2.540 51.604 54.000 0.240 0.000 0.840 66 D CB 2.096 42.997 40.800 0.169 0.000 1.060 66 D HN 0.048 nan 8.370 nan 0.000 0.502 67 P HA -0.120 nan 4.420 nan 0.000 0.217 67 P C 0.591 178.000 177.300 0.181 0.000 1.148 67 P CA 1.214 64.454 63.100 0.233 0.000 0.828 67 P CB 0.165 31.824 31.700 -0.068 0.000 0.783 68 N N -0.759 117.992 118.700 0.085 0.000 2.364 68 N HA -0.128 4.615 4.740 0.006 0.000 0.183 68 N C 1.444 176.957 175.510 0.006 0.000 1.022 68 N CA 0.528 53.600 53.050 0.037 0.000 0.883 68 N CB -0.223 38.271 38.487 0.011 0.000 0.965 68 N HN 0.338 nan 8.380 nan 0.000 0.438 69 E N -0.494 119.712 120.200 0.009 0.000 2.385 69 E HA -0.006 4.348 4.350 0.006 0.000 0.194 69 E C -0.407 175.898 176.600 -0.491 0.000 1.013 69 E CA 0.469 56.729 56.400 -0.233 0.000 0.866 69 E CB 0.403 29.938 29.700 -0.275 0.000 0.832 69 E HN 0.403 nan 8.360 nan 0.000 0.500 70 Y N -0.230 120.127 120.300 0.094 0.000 2.473 70 Y HA 0.308 4.862 4.550 0.006 0.000 0.345 70 Y C 0.647 176.573 175.900 0.043 0.000 0.932 70 Y CA -0.559 57.564 58.100 0.038 0.000 1.124 70 Y CB 1.211 39.655 38.460 -0.028 0.000 1.162 70 Y HN -0.010 nan 8.280 nan 0.000 0.629 71 G N 1.592 110.453 108.800 0.101 0.000 2.390 71 G HA2 -0.423 3.541 3.960 0.006 0.000 0.299 71 G HA3 -0.423 3.541 3.960 0.006 0.000 0.299 71 G C 0.442 175.397 174.900 0.093 0.000 1.002 71 G CA 0.921 46.065 45.100 0.074 0.000 0.979 71 G HN 0.869 nan 8.290 nan 0.000 0.513 72 N N -2.255 116.509 118.700 0.108 0.000 2.714 72 N HA -0.190 4.553 4.740 0.006 0.000 0.250 72 N C 0.469 176.059 175.510 0.133 0.000 1.117 72 N CA 0.941 54.045 53.050 0.090 0.000 0.719 72 N CB -0.786 37.726 38.487 0.042 0.000 1.081 72 N HN 0.732 nan 8.380 nan 0.000 0.557 73 I N 0.737 121.448 120.570 0.235 0.000 2.452 73 I HA -0.006 4.168 4.170 0.006 0.000 0.287 73 I C 1.829 178.234 176.117 0.481 0.000 1.079 73 I CA 0.347 61.833 61.300 0.310 0.000 1.387 73 I CB 0.800 38.950 38.000 0.249 0.000 1.404 73 I HN 0.248 nan 8.210 nan 0.000 0.522 74 T N 0.578 115.332 114.554 0.332 0.000 3.015 74 T HA 0.190 4.544 4.350 0.006 0.000 0.250 74 T C -0.003 174.951 174.700 0.424 0.000 1.057 74 T CA 0.081 62.316 62.100 0.226 0.000 1.066 74 T CB -0.151 68.764 68.868 0.078 0.000 0.959 74 T HN 0.730 nan 8.240 nan 0.000 0.488 75 D N 0.220 120.934 120.400 0.524 0.000 2.671 75 D HA 0.552 5.195 4.640 0.006 0.000 0.273 75 D C -1.038 175.522 176.300 0.433 0.000 1.264 75 D CA -1.149 53.126 54.000 0.458 0.000 0.788 75 D CB 0.757 41.657 40.800 0.167 0.000 1.324 75 D HN 0.301 nan 8.370 nan 0.000 0.424 76 F N -2.904 117.155 119.950 0.181 0.000 2.741 76 F HA 0.758 5.289 4.527 0.006 0.000 0.311 76 F C -1.506 174.312 175.800 0.031 0.000 1.149 76 F CA -1.302 56.727 58.000 0.050 0.000 0.930 76 F CB 1.339 40.305 39.000 -0.057 0.000 1.312 76 F HN 0.263 nan 8.300 nan 0.000 0.450 77 R N 0.957 121.571 120.500 0.190 0.000 2.407 77 R HA 0.741 5.085 4.340 0.006 0.000 0.303 77 R C -0.793 175.626 176.300 0.199 0.000 0.981 77 R CA -0.493 55.662 56.100 0.091 0.000 0.905 77 R CB 1.787 32.130 30.300 0.073 0.000 1.099 77 R HN 0.897 nan 8.270 nan 0.000 0.459 78 T N 0.347 114.967 114.554 0.110 0.000 2.894 78 T HA 0.285 4.638 4.350 0.006 0.000 0.309 78 T C -0.815 173.918 174.700 0.055 0.000 1.208 78 T CA -0.565 61.619 62.100 0.141 0.000 1.016 78 T CB 1.356 70.388 68.868 0.273 0.000 1.192 78 T HN 0.486 nan 8.240 nan 0.000 0.491 79 S N 1.700 117.425 115.700 0.042 0.000 2.552 79 S HA 0.346 4.820 4.470 0.006 0.000 0.289 79 S C 1.538 176.120 174.600 -0.029 0.000 1.304 79 S CA 0.205 58.412 58.200 0.011 0.000 1.063 79 S CB 0.249 63.453 63.200 0.007 0.000 0.848 79 S HN 0.880 nan 8.310 nan 0.000 0.499 80 A N 4.294 127.057 122.820 -0.096 0.000 2.168 80 A HA 0.259 4.583 4.320 0.006 0.000 0.215 80 A C 2.099 179.597 177.584 -0.142 0.000 1.152 80 A CA 1.211 53.100 52.037 -0.246 0.000 0.716 80 A CB -0.781 17.855 19.000 -0.605 0.000 0.794 80 A HN 1.132 nan 8.150 nan 0.000 0.465 81 A N -0.312 122.472 122.820 -0.061 0.000 2.123 81 A HA 0.023 4.347 4.320 0.006 0.000 0.214 81 A C 1.391 178.986 177.584 0.018 0.000 1.152 81 A CA 1.262 53.285 52.037 -0.022 0.000 0.728 81 A CB -0.179 18.816 19.000 -0.008 0.000 0.814 81 A HN 0.369 nan 8.150 nan 0.000 0.464 82 D N -0.187 120.229 120.400 0.028 0.000 2.323 82 D HA 0.127 4.771 4.640 0.006 0.000 0.209 82 D C 0.759 177.136 176.300 0.129 0.000 0.973 82 D CA 0.682 54.725 54.000 0.071 0.000 0.874 82 D CB 0.038 40.872 40.800 0.056 0.000 0.930 82 D HN 0.708 nan 8.370 nan 0.000 0.521 83 I N -4.472 116.167 120.570 0.114 0.000 3.002 83 I HA 0.497 4.671 4.170 0.006 0.000 0.310 83 I C -0.641 175.608 176.117 0.221 0.000 1.087 83 I CA -1.561 59.856 61.300 0.196 0.000 1.017 83 I CB 1.721 39.833 38.000 0.187 0.000 1.226 83 I HN -0.234 nan 8.210 nan 0.000 0.443 84 W N 4.130 125.531 121.300 0.169 0.000 2.216 84 W HA 0.531 5.195 4.660 0.007 0.000 0.326 84 W C -0.322 176.248 176.519 0.086 0.000 1.319 84 W CA 0.614 58.051 57.345 0.153 0.000 1.213 84 W CB 0.909 30.550 29.460 0.301 0.000 1.171 84 W HN 0.791 nan 8.180 nan 0.000 0.557 85 T N 4.535 118.475 114.554 -1.023 0.000 2.906 85 T HA 0.589 4.942 4.350 0.006 0.000 0.295 85 T C -2.681 170.890 174.700 -1.882 0.000 1.061 85 T CA -2.194 59.197 62.100 -1.183 0.000 1.000 85 T CB 1.712 70.245 68.868 -0.559 0.000 1.103 85 T HN 0.319 nan 8.240 nan 0.000 0.486 86 P HA 0.252 nan 4.420 nan 0.000 0.278 86 P C -0.347 176.731 177.300 -0.371 0.000 1.238 86 P CA -0.266 62.290 63.100 -0.906 0.000 0.794 86 P CB 0.567 31.951 31.700 -0.526 0.000 0.955 87 D N 2.783 123.128 120.400 -0.092 0.000 2.934 87 D HA 0.037 4.681 4.640 0.006 0.000 0.237 87 D C 0.082 176.485 176.300 0.172 0.000 1.158 87 D CA -0.224 53.818 54.000 0.070 0.000 0.971 87 D CB -0.522 40.392 40.800 0.190 0.000 1.123 87 D HN 0.093 nan 8.370 nan 0.000 0.467 88 I N 1.540 122.186 120.570 0.127 0.000 2.505 88 I HA 0.088 4.262 4.170 0.006 0.000 0.287 88 I C 0.505 176.785 176.117 0.272 0.000 1.104 88 I CA 0.170 61.596 61.300 0.211 0.000 1.387 88 I CB 0.037 38.135 38.000 0.163 0.000 1.404 88 I HN 0.003 nan 8.210 nan 0.000 0.528 89 T N 5.053 119.810 114.554 0.340 0.000 2.893 89 T HA 0.630 4.984 4.350 0.006 0.000 0.291 89 T C 0.106 174.958 174.700 0.252 0.000 1.028 89 T CA -0.640 61.640 62.100 0.300 0.000 0.995 89 T CB 2.080 71.117 68.868 0.282 0.000 1.051 89 T HN 0.664 nan 8.240 nan 0.000 0.470 90 A N 1.672 124.532 122.820 0.066 0.000 2.409 90 A HA 0.425 4.748 4.320 0.006 0.000 0.267 90 A C 0.291 177.888 177.584 0.020 0.000 1.127 90 A CA -0.257 51.564 52.037 -0.360 0.000 0.795 90 A CB -0.153 18.589 19.000 -0.431 0.000 1.061 90 A HN 0.891 nan 8.150 nan 0.000 0.502 91 Y N 1.687 121.900 120.300 -0.145 0.000 2.561 91 Y HA -0.007 4.546 4.550 0.006 0.000 0.291 91 Y C 1.707 177.625 175.900 0.030 0.000 1.141 91 Y CA 0.894 59.025 58.100 0.052 0.000 1.303 91 Y CB -0.083 38.419 38.460 0.069 0.000 1.015 91 Y HN 0.728 nan 8.280 nan 0.000 0.547 92 S N -1.523 114.238 115.700 0.101 0.000 2.835 92 S HA 0.238 4.711 4.470 0.006 0.000 0.248 92 S C 0.138 174.801 174.600 0.105 0.000 1.070 92 S CA -0.568 57.694 58.200 0.103 0.000 1.090 92 S CB -0.458 62.816 63.200 0.124 0.000 0.978 92 S HN 0.135 nan 8.310 nan 0.000 0.510 93 S N 1.232 116.968 115.700 0.061 0.000 2.603 93 S HA 0.449 4.923 4.470 0.006 0.000 0.268 93 S C 0.995 175.629 174.600 0.057 0.000 1.317 93 S CA 0.248 58.498 58.200 0.082 0.000 1.012 93 S CB 1.002 64.228 63.200 0.043 0.000 0.926 93 S HN 0.629 nan 8.310 nan 0.000 0.539 94 T N -1.821 112.767 114.554 0.058 0.000 3.003 94 T HA 0.377 4.730 4.350 0.006 0.000 0.261 94 T C 0.349 175.058 174.700 0.015 0.000 1.003 94 T CA -0.509 61.606 62.100 0.026 0.000 0.917 94 T CB 0.006 68.883 68.868 0.015 0.000 1.084 94 T HN 0.522 nan 8.240 nan 0.000 0.522 95 R N 1.493 122.008 120.500 0.024 0.000 2.698 95 R HA 0.522 4.866 4.340 0.006 0.000 0.275 95 R C -3.288 173.018 176.300 0.010 0.000 1.001 95 R CA -2.141 53.968 56.100 0.014 0.000 0.896 95 R CB 0.835 31.148 30.300 0.021 0.000 1.218 95 R HN 0.072 nan 8.270 nan 0.000 0.462 96 P HA 0.033 nan 4.420 nan 0.000 0.263 96 P C -0.090 177.216 177.300 0.011 0.000 1.195 96 P CA -0.219 62.875 63.100 -0.009 0.000 0.762 96 P CB 0.384 32.074 31.700 -0.017 0.000 0.799 97 V N 4.567 124.496 119.914 0.026 0.000 2.720 97 V HA -0.115 4.009 4.120 0.006 0.000 0.307 97 V C 0.867 176.969 176.094 0.013 0.000 1.071 97 V CA 0.645 62.970 62.300 0.043 0.000 1.199 97 V CB -0.204 31.667 31.823 0.079 0.000 0.900 97 V HN 0.529 nan 8.190 nan 0.000 0.494 98 Q N 3.251 123.049 119.800 -0.003 0.000 2.296 98 Q HA 0.414 4.757 4.340 0.006 0.000 0.257 98 Q C -0.784 175.190 176.000 -0.044 0.000 0.942 98 Q CA -0.530 55.261 55.803 -0.020 0.000 0.939 98 Q CB 1.828 30.553 28.738 -0.022 0.000 1.198 98 Q HN 0.631 nan 8.270 nan 0.000 0.429 99 V N 5.175 125.069 119.914 -0.034 0.000 2.432 99 V HA 0.082 4.205 4.120 0.006 0.000 0.271 99 V C 0.846 176.909 176.094 -0.052 0.000 1.046 99 V CA 0.056 62.329 62.300 -0.045 0.000 0.945 99 V CB 0.773 32.590 31.823 -0.010 0.000 0.992 99 V HN 0.797 nan 8.190 nan 0.000 0.471 100 L N 3.496 124.672 121.223 -0.079 0.000 2.590 100 L HA 0.222 4.565 4.340 0.006 0.000 0.227 100 L C 0.987 177.819 176.870 -0.063 0.000 1.099 100 L CA 0.251 55.047 54.840 -0.073 0.000 0.872 100 L CB 0.298 42.298 42.059 -0.097 0.000 1.088 100 L HN 0.769 nan 8.230 nan 0.000 0.479 101 S N -1.075 114.588 115.700 -0.063 0.000 2.600 101 S HA 0.702 5.176 4.470 0.006 0.000 0.300 101 S C -2.691 171.903 174.600 -0.010 0.000 1.087 101 S CA -1.414 56.758 58.200 -0.048 0.000 0.965 101 S CB 1.527 64.681 63.200 -0.076 0.000 1.089 101 S HN -0.203 nan 8.310 nan 0.000 0.496 102 P HA 0.172 nan 4.420 nan 0.000 0.267 102 P C -0.754 176.610 177.300 0.107 0.000 1.200 102 P CA -0.184 62.942 63.100 0.044 0.000 0.772 102 P CB 0.213 31.934 31.700 0.036 0.000 0.855 103 Q N 2.345 122.229 119.800 0.141 0.000 3.027 103 Q HA 0.304 4.648 4.340 0.006 0.000 0.260 103 Q C -0.255 175.865 176.000 0.200 0.000 1.379 103 Q CA 0.248 56.208 55.803 0.261 0.000 1.038 103 Q CB -0.286 28.554 28.738 0.171 0.000 1.578 103 Q HN 0.478 nan 8.270 nan 0.000 0.571 104 I N 0.406 121.132 120.570 0.261 0.000 2.545 104 I HA 0.591 4.765 4.170 0.006 0.000 0.292 104 I C -0.313 175.941 176.117 0.230 0.000 1.040 104 I CA -0.928 60.462 61.300 0.152 0.000 1.068 104 I CB 2.070 40.126 38.000 0.095 0.000 1.251 104 I HN 0.234 nan 8.210 nan 0.000 0.424 105 A N 5.338 128.209 122.820 0.085 0.000 2.322 105 A HA 0.890 5.213 4.320 0.006 0.000 0.327 105 A C -0.911 176.644 177.584 -0.048 0.000 1.134 105 A CA -0.609 51.463 52.037 0.059 0.000 0.831 105 A CB 1.590 20.530 19.000 -0.100 0.000 1.288 105 A HN 0.418 nan 8.150 nan 0.000 0.472 106 V N 1.423 121.273 119.914 -0.106 0.000 2.357 106 V HA 0.414 4.538 4.120 0.006 0.000 0.284 106 V C -0.465 175.459 176.094 -0.284 0.000 1.018 106 V CA -0.413 61.785 62.300 -0.170 0.000 0.841 106 V CB 1.237 32.998 31.823 -0.103 0.000 0.991 106 V HN 0.613 nan 8.190 nan 0.000 0.437 107 V N 4.199 123.846 119.914 -0.446 0.000 2.427 107 V HA 0.540 4.664 4.120 0.006 0.000 0.286 107 V C 0.366 176.329 176.094 -0.219 0.000 1.034 107 V CA -0.264 61.768 62.300 -0.447 0.000 0.893 107 V CB 1.904 33.325 31.823 -0.670 0.000 0.982 107 V HN 0.907 nan 8.190 nan 0.000 0.452 108 T N 2.982 117.426 114.554 -0.184 0.000 2.918 108 T HA 0.307 4.660 4.350 0.006 0.000 0.286 108 T C 1.215 175.538 174.700 -0.628 0.000 1.026 108 T CA -0.267 61.697 62.100 -0.226 0.000 1.031 108 T CB 1.010 69.724 68.868 -0.256 0.000 1.046 108 T HN 0.918 nan 8.240 nan 0.000 0.479 109 H N 1.764 120.158 119.070 -1.126 0.000 2.492 109 H HA -0.117 4.443 4.556 0.006 0.000 0.296 109 H C 1.052 175.882 175.328 -0.830 0.000 1.095 109 H CA 1.712 56.667 56.048 -1.822 0.000 1.281 109 H CB -0.216 28.632 29.762 -1.524 0.000 1.374 109 H HN 0.651 nan 8.280 nan 0.000 0.545 110 D N -0.136 119.654 120.400 -1.017 0.000 2.349 110 D HA 0.062 4.705 4.640 0.006 0.000 0.224 110 D C 1.585 177.676 176.300 -0.348 0.000 1.029 110 D CA 0.797 54.438 54.000 -0.598 0.000 0.879 110 D CB -0.501 39.965 40.800 -0.556 0.000 0.906 110 D HN 0.605 nan 8.370 nan 0.000 0.528 111 G N 0.434 109.037 108.800 -0.327 0.000 2.175 111 G HA2 -0.277 3.687 3.960 0.006 0.000 0.244 111 G HA3 -0.277 3.687 3.960 0.006 0.000 0.244 111 G C 0.319 175.090 174.900 -0.216 0.000 0.982 111 G CA 0.337 45.328 45.100 -0.181 0.000 0.641 111 G HN 0.766 nan 8.290 nan 0.000 0.527 112 S N -0.547 114.986 115.700 -0.278 0.000 2.565 112 S HA 0.718 5.192 4.470 0.006 0.000 0.276 112 S C 0.022 174.384 174.600 -0.397 0.000 1.326 112 S CA -0.138 57.875 58.200 -0.312 0.000 1.045 112 S CB 2.638 65.679 63.200 -0.265 0.000 0.918 112 S HN 1.119 nan 8.310 nan 0.000 0.505 113 V N 3.922 123.469 119.914 -0.611 0.000 2.604 113 V HA 0.561 4.685 4.120 0.006 0.000 0.305 113 V C -0.287 175.383 176.094 -0.706 0.000 1.043 113 V CA -0.745 61.099 62.300 -0.759 0.000 0.888 113 V CB 1.791 32.882 31.823 -1.220 0.000 0.995 113 V HN 1.027 nan 8.190 nan 0.000 0.429 114 M N 5.166 124.512 119.600 -0.423 0.000 2.259 114 M HA 0.638 5.122 4.480 0.006 0.000 0.304 114 M C -2.360 173.909 176.300 -0.051 0.000 1.019 114 M CA -0.563 54.603 55.300 -0.223 0.000 0.922 114 M CB 1.758 34.271 32.600 -0.145 0.000 1.600 114 M HN 0.704 nan 8.290 nan 0.000 0.433 115 F N 6.870 126.742 119.950 -0.130 0.000 2.536 115 F HA 0.568 5.099 4.527 0.006 0.000 0.322 115 F C -1.669 174.130 175.800 -0.001 0.000 1.144 115 F CA -0.943 57.047 58.000 -0.017 0.000 0.924 115 F CB 1.158 40.236 39.000 0.129 0.000 1.181 115 F HN 0.490 nan 8.300 nan 0.000 0.438 116 I N 8.429 128.786 120.570 -0.354 0.000 2.620 116 I HA 0.265 4.438 4.170 0.006 0.000 0.280 116 I C -2.319 173.495 176.117 -0.505 0.000 1.143 116 I CA -1.673 59.403 61.300 -0.373 0.000 1.163 116 I CB 0.584 38.474 38.000 -0.184 0.000 1.461 116 I HN 0.328 nan 8.210 nan 0.000 0.530 117 P HA 0.204 nan 4.420 nan 0.000 0.276 117 P C -0.332 176.791 177.300 -0.296 0.000 1.235 117 P CA -0.115 62.673 63.100 -0.520 0.000 0.772 117 P CB 1.373 32.754 31.700 -0.531 0.000 0.871 118 A N 4.422 127.107 122.820 -0.225 0.000 2.320 118 A HA 0.434 4.758 4.320 0.006 0.000 0.287 118 A C 0.055 177.487 177.584 -0.253 0.000 1.181 118 A CA -0.282 51.626 52.037 -0.215 0.000 0.831 118 A CB 0.234 19.142 19.000 -0.154 0.000 1.102 118 A HN 0.594 nan 8.150 nan 0.000 0.513 119 Q N 1.120 120.667 119.800 -0.422 0.000 2.451 119 Q HA 0.558 4.901 4.340 0.006 0.000 0.281 119 Q C -0.738 174.982 176.000 -0.465 0.000 1.099 119 Q CA -0.878 54.676 55.803 -0.414 0.000 0.806 119 Q CB 2.581 31.083 28.738 -0.393 0.000 1.419 119 Q HN 0.732 nan 8.270 nan 0.000 0.427 120 R N 1.633 122.001 120.500 -0.220 0.000 2.343 120 R HA 0.496 4.840 4.340 0.006 0.000 0.320 120 R C -1.686 174.621 176.300 0.011 0.000 0.956 120 R CA -0.598 55.442 56.100 -0.100 0.000 0.836 120 R CB 0.787 31.058 30.300 -0.047 0.000 1.151 120 R HN 0.600 nan 8.270 nan 0.000 0.450 121 L N 2.569 123.878 121.223 0.144 0.000 2.346 121 L HA 0.426 4.770 4.340 0.006 0.000 0.276 121 L C -0.936 176.096 176.870 0.271 0.000 1.006 121 L CA 0.032 55.026 54.840 0.257 0.000 0.817 121 L CB 2.213 44.549 42.059 0.462 0.000 1.272 121 L HN 0.486 nan 8.230 nan 0.000 0.421 122 S N 4.716 120.544 115.700 0.214 0.000 2.520 122 S HA 0.695 5.168 4.470 0.006 0.000 0.324 122 S C -0.843 173.882 174.600 0.209 0.000 1.069 122 S CA -0.508 57.789 58.200 0.161 0.000 1.121 122 S CB -0.176 63.068 63.200 0.074 0.000 0.971 122 S HN 0.470 nan 8.310 nan 0.000 0.463 123 F N 2.138 122.095 119.950 0.012 0.000 2.640 123 F HA 0.700 5.232 4.527 0.009 0.000 0.324 123 F C -0.599 175.200 175.800 -0.003 0.000 1.077 123 F CA -1.663 56.334 58.000 -0.006 0.000 0.965 123 F CB 0.841 39.822 39.000 -0.031 0.000 1.351 123 F HN 0.262 nan 8.300 nan 0.000 0.487 124 M N 2.817 122.404 119.600 -0.022 0.000 2.268 124 M HA 0.337 4.821 4.480 0.006 0.000 0.349 124 M C -0.748 175.422 176.300 -0.217 0.000 1.485 124 M CA 0.249 55.491 55.300 -0.096 0.000 1.094 124 M CB 0.238 32.857 32.600 0.031 0.000 1.843 124 M HN 0.745 nan 8.290 nan 0.000 0.460 125 c N 3.996 122.429 118.600 -0.279 0.000 3.018 125 c HA 0.235 4.808 4.570 0.006 0.000 0.413 125 c C -1.214 172.793 174.090 -0.138 0.000 1.015 125 c CA -1.038 55.151 56.329 -0.235 0.000 1.233 125 c CB 1.133 43.339 42.510 -0.507 0.000 1.630 125 c HN 0.884 nan 8.230 nan 0.000 0.532 126 D N 6.985 127.342 120.400 -0.072 0.000 2.336 126 D HA 0.340 4.983 4.640 0.006 0.000 0.249 126 D C -1.171 175.091 176.300 -0.063 0.000 1.213 126 D CA -1.651 52.314 54.000 -0.057 0.000 0.870 126 D CB 1.534 42.310 40.800 -0.040 0.000 1.076 126 D HN 0.550 nan 8.370 nan 0.000 0.483 127 P HA 0.029 nan 4.420 nan 0.000 0.249 127 P C 0.011 177.258 177.300 -0.089 0.000 1.229 127 P CA -0.189 62.866 63.100 -0.076 0.000 0.788 127 P CB -0.068 31.615 31.700 -0.029 0.000 1.072 128 T N 1.240 115.756 114.554 -0.064 0.000 2.750 128 T HA 0.240 4.593 4.350 0.006 0.000 0.277 128 T C 1.469 176.123 174.700 -0.077 0.000 0.996 128 T CA 1.843 63.911 62.100 -0.053 0.000 1.195 128 T CB -0.551 68.293 68.868 -0.040 0.000 0.963 128 T HN 0.425 nan 8.240 nan 0.000 0.516 129 G N 2.427 111.188 108.800 -0.065 0.000 2.179 129 G HA2 -0.269 3.695 3.960 0.006 0.000 0.220 129 G HA3 -0.269 3.695 3.960 0.006 0.000 0.220 129 G C 1.044 175.884 174.900 -0.101 0.000 0.990 129 G CA 0.151 45.206 45.100 -0.075 0.000 0.646 129 G HN 0.705 nan 8.290 nan 0.000 0.517 130 V N 1.808 121.655 119.914 -0.112 0.000 2.490 130 V HA -0.087 4.037 4.120 0.006 0.000 0.250 130 V C 2.438 178.539 176.094 0.011 0.000 1.061 130 V CA 3.045 65.277 62.300 -0.112 0.000 1.064 130 V CB -0.180 31.610 31.823 -0.054 0.000 0.670 130 V HN 0.669 nan 8.190 nan 0.000 0.461 131 D N -0.068 120.348 120.400 0.026 0.000 2.355 131 D HA -0.021 4.622 4.640 0.006 0.000 0.218 131 D C 1.230 177.538 176.300 0.013 0.000 1.004 131 D CA 0.791 54.814 54.000 0.039 0.000 0.880 131 D CB -0.167 40.656 40.800 0.038 0.000 0.911 131 D HN 0.619 nan 8.370 nan 0.000 0.528 132 S N -0.098 115.596 115.700 -0.009 0.000 2.645 132 S HA 0.138 4.611 4.470 0.006 0.000 0.266 132 S C 1.099 175.691 174.600 -0.013 0.000 1.258 132 S CA -0.519 57.673 58.200 -0.014 0.000 0.990 132 S CB 2.405 65.590 63.200 -0.026 0.000 0.967 132 S HN -0.125 nan 8.310 nan 0.000 0.556 133 E N 0.678 120.871 120.200 -0.011 0.000 2.077 133 E HA -0.111 4.243 4.350 0.006 0.000 0.193 133 E C 1.652 178.243 176.600 -0.015 0.000 0.989 133 E CA 1.713 58.108 56.400 -0.008 0.000 0.800 133 E CB -0.329 29.366 29.700 -0.007 0.000 0.746 133 E HN 0.793 nan 8.360 nan 0.000 0.452 134 E N -0.447 119.738 120.200 -0.025 0.000 2.208 134 E HA 0.156 4.510 4.350 0.006 0.000 0.193 134 E C 1.010 177.576 176.600 -0.056 0.000 0.988 134 E CA 0.703 57.082 56.400 -0.034 0.000 0.828 134 E CB -0.281 29.398 29.700 -0.036 0.000 0.763 134 E HN 0.348 nan 8.360 nan 0.000 0.478 135 G N -0.313 108.443 108.800 -0.073 0.000 2.698 135 G HA2 -0.255 3.709 3.960 0.006 0.000 0.233 135 G HA3 -0.255 3.709 3.960 0.006 0.000 0.233 135 G C -0.577 174.199 174.900 -0.207 0.000 1.352 135 G CA -0.306 44.712 45.100 -0.137 0.000 0.879 135 G HN 0.378 nan 8.290 nan 0.000 0.567 136 V N -0.224 119.452 119.914 -0.396 0.000 2.769 136 V HA 0.831 4.955 4.120 0.006 0.000 0.312 136 V C 0.325 176.192 176.094 -0.377 0.000 1.061 136 V CA 0.290 62.349 62.300 -0.402 0.000 0.931 136 V CB 2.225 33.766 31.823 -0.470 0.000 1.010 136 V HN 1.336 nan 8.190 nan 0.000 0.433 137 T N 4.610 119.064 114.554 -0.166 0.000 2.797 137 T HA 0.574 4.928 4.350 0.006 0.000 0.279 137 T C -0.806 173.921 174.700 0.045 0.000 0.991 137 T CA -0.230 61.850 62.100 -0.033 0.000 0.979 137 T CB 0.879 69.739 68.868 -0.013 0.000 0.943 137 T HN 0.786 nan 8.240 nan 0.000 0.444 138 c N 2.579 121.286 118.600 0.178 0.000 2.797 138 c HA 0.939 5.513 4.570 0.006 0.000 0.306 138 c C -0.099 174.135 174.090 0.239 0.000 1.207 138 c CA -0.578 55.903 56.329 0.253 0.000 1.507 138 c CB 1.080 43.825 42.510 0.391 0.000 2.028 138 c HN 1.067 nan 8.230 nan 0.000 0.475 139 A N 1.603 124.550 122.820 0.213 0.000 2.435 139 A HA 0.908 5.231 4.320 0.006 0.000 0.304 139 A C -1.408 176.171 177.584 -0.008 0.000 1.064 139 A CA -0.502 51.570 52.037 0.058 0.000 0.727 139 A CB 1.663 20.678 19.000 0.024 0.000 1.284 139 A HN 1.316 nan 8.150 nan 0.000 0.415 140 V N 1.859 121.615 119.914 -0.262 0.000 2.668 140 V HA 0.519 4.643 4.120 0.006 0.000 0.304 140 V C -0.990 174.829 176.094 -0.459 0.000 1.071 140 V CA -0.695 61.338 62.300 -0.446 0.000 0.894 140 V CB 1.842 33.102 31.823 -0.939 0.000 1.008 140 V HN 0.912 nan 8.190 nan 0.000 0.425 141 K N 5.782 125.946 120.400 -0.394 0.000 2.172 141 K HA 0.592 4.916 4.320 0.006 0.000 0.276 141 K C -1.454 174.738 176.600 -0.681 0.000 1.013 141 K CA -0.042 56.020 56.287 -0.375 0.000 0.913 141 K CB 1.280 33.641 32.500 -0.231 0.000 1.055 141 K HN 0.557 nan 8.250 nan 0.000 0.461 142 F N 0.661 120.407 119.950 -0.340 0.000 2.507 142 F HA 0.611 5.141 4.527 0.006 0.000 0.325 142 F C 0.675 176.317 175.800 -0.262 0.000 1.116 142 F CA -0.416 57.445 58.000 -0.231 0.000 0.930 142 F CB 2.456 41.488 39.000 0.054 0.000 1.146 142 F HN 0.625 nan 8.300 nan 0.000 0.447 143 G N 0.449 109.217 108.800 -0.054 0.000 2.466 143 G HA2 0.368 4.331 3.960 0.006 0.000 0.291 143 G HA3 0.368 4.331 3.960 0.006 0.000 0.291 143 G C -1.482 173.633 174.900 0.357 0.000 1.460 143 G CA -0.948 44.213 45.100 0.102 0.000 0.791 143 G HN 0.598 nan 8.290 nan 0.000 0.505 144 S N -0.466 115.456 115.700 0.370 0.000 2.558 144 S HA 0.038 4.512 4.470 0.006 0.000 0.291 144 S C 1.021 175.957 174.600 0.559 0.000 1.306 144 S CA 0.214 58.674 58.200 0.434 0.000 1.056 144 S CB 0.204 63.645 63.200 0.401 0.000 0.836 144 S HN 0.603 nan 8.310 nan 0.000 0.504 145 W N 4.318 125.776 121.300 0.263 0.000 2.523 145 W HA 0.030 4.694 4.660 0.007 0.000 0.278 145 W C 1.271 177.841 176.519 0.084 0.000 1.236 145 W CA 1.197 58.608 57.345 0.110 0.000 1.306 145 W CB 0.129 29.616 29.460 0.045 0.000 1.101 145 W HN 0.733 nan 8.180 nan 0.000 0.577 146 V N -3.394 116.637 119.914 0.195 0.000 3.612 146 V HA 0.255 4.379 4.120 0.006 0.000 0.268 146 V C -0.347 175.757 176.094 0.017 0.000 1.365 146 V CA -0.102 62.205 62.300 0.011 0.000 1.044 146 V CB -0.823 30.914 31.823 -0.143 0.000 0.820 146 V HN -0.052 nan 8.190 nan 0.000 0.444 147 Y N 3.046 123.457 120.300 0.184 0.000 2.326 147 Y HA 0.676 5.229 4.550 0.006 0.000 0.337 147 Y C 1.214 176.884 175.900 -0.382 0.000 1.023 147 Y CA 0.124 58.217 58.100 -0.013 0.000 1.143 147 Y CB 1.382 39.876 38.460 0.056 0.000 1.183 147 Y HN 0.317 nan 8.280 nan 0.000 0.485 148 S N 1.136 116.491 115.700 -0.575 0.000 2.641 148 S HA 0.267 4.741 4.470 0.006 0.000 0.261 148 S C 1.608 175.947 174.600 -0.436 0.000 1.257 148 S CA -0.259 57.347 58.200 -0.990 0.000 0.983 148 S CB 0.835 63.598 63.200 -0.729 0.000 0.990 148 S HN 0.906 nan 8.310 nan 0.000 0.572 149 G N -0.201 108.295 108.800 -0.506 0.000 2.462 149 G HA2 -0.097 3.866 3.960 0.006 0.000 0.220 149 G HA3 -0.097 3.866 3.960 0.006 0.000 0.220 149 G C 0.789 175.484 174.900 -0.340 0.000 1.121 149 G CA 0.526 45.377 45.100 -0.415 0.000 0.758 149 G HN 0.631 nan 8.290 nan 0.000 0.559 150 F N 0.702 120.608 119.950 -0.073 0.000 2.502 150 F HA 0.199 4.730 4.527 0.006 0.000 0.298 150 F C 2.428 178.211 175.800 -0.029 0.000 1.111 150 F CA 0.916 58.892 58.000 -0.040 0.000 1.445 150 F CB 0.074 39.054 39.000 -0.033 0.000 1.081 150 F HN 0.204 nan 8.300 nan 0.000 0.558 151 E N -0.357 119.904 120.200 0.101 0.000 2.207 151 E HA 0.292 4.645 4.350 0.006 0.000 0.197 151 E C 0.172 176.753 176.600 -0.031 0.000 0.914 151 E CA 0.400 56.840 56.400 0.068 0.000 0.914 151 E CB 0.606 30.438 29.700 0.219 0.000 0.893 151 E HN 0.103 nan 8.360 nan 0.000 0.479 152 I N 1.563 122.121 120.570 -0.020 0.000 2.418 152 I HA 0.285 4.458 4.170 0.006 0.000 0.287 152 I C -1.012 175.096 176.117 -0.016 0.000 1.008 152 I CA -0.911 60.375 61.300 -0.023 0.000 1.104 152 I CB 1.753 39.758 38.000 0.009 0.000 1.264 152 I HN -0.031 nan 8.210 nan 0.000 0.438 153 D N 6.458 126.855 120.400 -0.005 0.000 2.217 153 D HA 0.669 5.312 4.640 0.006 0.000 0.248 153 D C -1.009 175.308 176.300 0.029 0.000 1.008 153 D CA -0.146 53.852 54.000 -0.004 0.000 0.914 153 D CB 1.616 42.412 40.800 -0.006 0.000 1.182 153 D HN 0.290 nan 8.370 nan 0.000 0.451 154 L N 1.793 123.035 121.223 0.032 0.000 2.341 154 L HA 0.591 4.935 4.340 0.006 0.000 0.267 154 L C -0.035 176.857 176.870 0.038 0.000 1.009 154 L CA -0.881 53.987 54.840 0.048 0.000 0.819 154 L CB 1.980 44.077 42.059 0.062 0.000 1.323 154 L HN 0.272 nan 8.230 nan 0.000 0.425 155 K N 0.645 121.068 120.400 0.038 0.000 2.532 155 K HA 0.642 4.966 4.320 0.006 0.000 0.265 155 K C -1.368 175.246 176.600 0.023 0.000 0.948 155 K CA -0.456 55.848 56.287 0.029 0.000 0.842 155 K CB 2.491 35.007 32.500 0.026 0.000 1.392 155 K HN 0.732 nan 8.250 nan 0.000 0.436 156 T N -0.994 113.572 114.554 0.020 0.000 2.887 156 T HA 0.328 4.682 4.350 0.006 0.000 0.288 156 T C 0.083 174.787 174.700 0.007 0.000 1.021 156 T CA -0.781 61.327 62.100 0.013 0.000 1.000 156 T CB 1.502 70.387 68.868 0.029 0.000 1.034 156 T HN 0.463 nan 8.240 nan 0.000 0.467 157 D N 0.557 120.957 120.400 -0.001 0.000 2.289 157 D HA 0.117 4.761 4.640 0.006 0.000 0.207 157 D C 0.752 177.054 176.300 0.003 0.000 0.966 157 D CA 0.979 54.978 54.000 -0.002 0.000 0.868 157 D CB 0.597 41.391 40.800 -0.010 0.000 0.943 157 D HN 0.686 nan 8.370 nan 0.000 0.514 158 T N -0.773 113.786 114.554 0.008 0.000 2.894 158 T HA 0.164 4.517 4.350 0.006 0.000 0.309 158 T C -0.871 173.842 174.700 0.021 0.000 1.208 158 T CA -0.667 61.441 62.100 0.012 0.000 1.016 158 T CB 1.812 70.686 68.868 0.011 0.000 1.192 158 T HN -0.393 nan 8.240 nan 0.000 0.491 159 D N 1.491 121.903 120.400 0.020 0.000 2.340 159 D HA 0.133 4.777 4.640 0.006 0.000 0.220 159 D C 0.185 176.500 176.300 0.025 0.000 1.039 159 D CA 0.478 54.493 54.000 0.025 0.000 0.866 159 D CB 0.416 41.227 40.800 0.019 0.000 0.913 159 D HN 0.345 nan 8.370 nan 0.000 0.523 160 Q N 0.679 120.493 119.800 0.023 0.000 2.278 160 Q HA 0.264 4.607 4.340 0.006 0.000 0.257 160 Q C -0.195 175.825 176.000 0.033 0.000 0.928 160 Q CA -0.528 55.288 55.803 0.022 0.000 0.932 160 Q CB 2.344 31.092 28.738 0.017 0.000 1.221 160 Q HN -0.083 nan 8.270 nan 0.000 0.434 161 V N 2.671 122.606 119.914 0.036 0.000 2.637 161 V HA -0.045 4.078 4.120 0.006 0.000 0.296 161 V C 0.402 176.527 176.094 0.052 0.000 1.046 161 V CA -0.313 62.021 62.300 0.057 0.000 1.066 161 V CB 1.001 32.849 31.823 0.043 0.000 0.968 161 V HN 0.635 nan 8.190 nan 0.000 0.483 162 D N 4.150 124.589 120.400 0.065 0.000 2.358 162 D HA 0.135 4.778 4.640 0.006 0.000 0.258 162 D C 0.470 176.822 176.300 0.087 0.000 1.223 162 D CA 0.347 54.383 54.000 0.061 0.000 0.886 162 D CB 0.701 41.531 40.800 0.050 0.000 1.120 162 D HN 0.452 nan 8.370 nan 0.000 0.482 163 L N 2.825 124.095 121.223 0.078 0.000 2.808 163 L HA 0.053 4.396 4.340 0.006 0.000 0.246 163 L C 1.941 178.889 176.870 0.129 0.000 1.153 163 L CA -0.041 54.864 54.840 0.108 0.000 0.956 163 L CB 0.088 42.170 42.059 0.039 0.000 1.270 163 L HN 0.383 nan 8.230 nan 0.000 0.528 164 S N -1.874 113.883 115.700 0.094 0.000 2.507 164 S HA -0.052 4.422 4.470 0.006 0.000 0.235 164 S C 1.447 176.103 174.600 0.094 0.000 0.988 164 S CA 0.858 59.106 58.200 0.081 0.000 0.944 164 S CB -0.021 63.211 63.200 0.053 0.000 0.762 164 S HN 0.286 nan 8.310 nan 0.000 0.526 165 S N -0.311 115.459 115.700 0.117 0.000 2.629 165 S HA 0.307 4.780 4.470 0.006 0.000 0.236 165 S C -0.261 174.420 174.600 0.134 0.000 1.010 165 S CA -0.720 57.542 58.200 0.102 0.000 0.981 165 S CB -0.181 63.060 63.200 0.069 0.000 0.919 165 S HN 0.627 nan 8.310 nan 0.000 0.514 166 Y N 2.995 123.344 120.300 0.082 0.000 2.632 166 Y HA 0.113 4.666 4.550 0.005 0.000 0.329 166 Y C 0.104 176.087 175.900 0.138 0.000 1.174 166 Y CA -0.787 57.376 58.100 0.105 0.000 1.469 166 Y CB 0.042 38.550 38.460 0.080 0.000 1.242 166 Y HN 0.280 nan 8.280 nan 0.000 0.540 167 Y N 6.775 126.770 120.300 -0.509 0.000 2.770 167 Y HA 0.149 4.701 4.550 0.004 0.000 0.342 167 Y C 1.020 176.836 175.900 -0.141 0.000 1.221 167 Y CA -0.308 57.612 58.100 -0.300 0.000 1.560 167 Y CB 0.301 38.563 38.460 -0.331 0.000 1.213 167 Y HN 0.819 nan 8.280 nan 0.000 0.525 168 A N 3.650 126.315 122.820 -0.259 0.000 1.883 168 A HA -0.167 4.157 4.320 0.006 0.000 0.217 168 A C 1.992 179.310 177.584 -0.444 0.000 1.186 168 A CA 1.967 53.871 52.037 -0.222 0.000 0.624 168 A CB -0.698 18.227 19.000 -0.126 0.000 0.822 168 A HN 0.671 nan 8.150 nan 0.000 0.444 169 S N 0.225 115.326 115.700 -0.999 0.000 2.763 169 S HA 0.198 4.671 4.470 0.006 0.000 0.237 169 S C 0.681 174.871 174.600 -0.682 0.000 0.966 169 S CA 0.277 58.021 58.200 -0.760 0.000 1.017 169 S CB -0.494 62.378 63.200 -0.546 0.000 0.780 169 S HN 0.570 nan 8.310 nan 0.000 0.476 170 S N 1.558 116.926 115.700 -0.553 0.000 2.573 170 S HA 0.105 4.578 4.470 0.006 0.000 0.277 170 S C 1.428 175.988 174.600 -0.067 0.000 1.346 170 S CA -0.302 57.848 58.200 -0.083 0.000 1.034 170 S CB 0.458 63.692 63.200 0.056 0.000 0.879 170 S HN 0.232 nan 8.310 nan 0.000 0.528 171 K N 1.910 122.246 120.400 -0.107 0.000 2.209 171 K HA -0.037 4.287 4.320 0.006 0.000 0.204 171 K C -0.388 175.832 176.600 -0.635 0.000 1.048 171 K CA 1.149 57.184 56.287 -0.419 0.000 0.940 171 K CB -0.183 31.944 32.500 -0.622 0.000 0.729 171 K HN 0.671 nan 8.250 nan 0.000 0.451 172 Y N 1.241 121.644 120.300 0.171 0.000 2.409 172 Y HA 0.189 4.741 4.550 0.003 0.000 0.343 172 Y C 0.167 176.216 175.900 0.249 0.000 0.973 172 Y CA -1.467 56.769 58.100 0.226 0.000 1.064 172 Y CB 1.246 39.866 38.460 0.267 0.000 1.207 172 Y HN -0.016 nan 8.280 nan 0.000 0.452 173 E N 2.706 123.081 120.200 0.293 0.000 2.242 173 E HA 0.510 4.863 4.350 0.006 0.000 0.275 173 E C -1.010 175.639 176.600 0.082 0.000 1.002 173 E CA -0.795 55.697 56.400 0.153 0.000 0.841 173 E CB 1.559 31.315 29.700 0.094 0.000 1.109 173 E HN 0.360 nan 8.360 nan 0.000 0.394 174 I N 3.735 124.223 120.570 -0.138 0.000 2.342 174 I HA 0.052 4.226 4.170 0.006 0.000 0.291 174 I C 1.011 177.101 176.117 -0.045 0.000 1.010 174 I CA -0.369 60.849 61.300 -0.137 0.000 1.308 174 I CB 0.813 38.586 38.000 -0.379 0.000 1.400 174 I HN 0.783 nan 8.210 nan 0.000 0.488 175 L N 4.151 125.383 121.223 0.016 0.000 2.298 175 L HA 0.082 4.425 4.340 0.006 0.000 0.209 175 L C 0.712 177.581 176.870 -0.002 0.000 1.084 175 L CA 0.559 55.404 54.840 0.009 0.000 0.816 175 L CB -0.003 42.066 42.059 0.016 0.000 0.967 175 L HN 0.810 nan 8.230 nan 0.000 0.460 176 S N -0.850 114.852 115.700 0.004 0.000 2.543 176 S HA 0.759 5.232 4.470 0.006 0.000 0.274 176 S C -1.187 173.414 174.600 0.002 0.000 1.149 176 S CA -0.333 57.867 58.200 -0.001 0.000 0.866 176 S CB 2.249 65.452 63.200 0.005 0.000 1.111 176 S HN 0.082 nan 8.310 nan 0.000 0.457 177 A N 1.852 124.667 122.820 -0.008 0.000 2.442 177 A HA 0.778 5.101 4.320 0.006 0.000 0.284 177 A C -0.483 177.096 177.584 -0.008 0.000 1.058 177 A CA -0.558 51.471 52.037 -0.012 0.000 0.738 177 A CB 1.529 20.513 19.000 -0.027 0.000 1.242 177 A HN 0.867 nan 8.150 nan 0.000 0.421 178 T N 2.447 116.993 114.554 -0.013 0.000 2.887 178 T HA 0.606 4.960 4.350 0.006 0.000 0.288 178 T C -0.724 173.968 174.700 -0.013 0.000 1.021 178 T CA -0.432 61.666 62.100 -0.004 0.000 1.000 178 T CB 1.479 70.346 68.868 -0.000 0.000 1.034 178 T HN 0.728 nan 8.240 nan 0.000 0.467 179 Q N 0.886 120.697 119.800 0.018 0.000 2.394 179 Q HA 0.578 4.922 4.340 0.006 0.000 0.261 179 Q C -1.021 175.009 176.000 0.050 0.000 1.023 179 Q CA -0.991 54.840 55.803 0.047 0.000 0.720 179 Q CB 0.803 29.628 28.738 0.145 0.000 1.241 179 Q HN 0.630 nan 8.270 nan 0.000 0.483 180 T N -0.254 114.322 114.554 0.037 0.000 2.856 180 T HA 0.490 4.843 4.350 0.006 0.000 0.283 180 T C -0.278 174.447 174.700 0.042 0.000 1.008 180 T CA -0.985 61.136 62.100 0.035 0.000 0.997 180 T CB 2.180 71.061 68.868 0.022 0.000 0.992 180 T HN 0.614 nan 8.240 nan 0.000 0.454 181 R N 1.982 122.507 120.500 0.041 0.000 2.491 181 R HA 0.320 4.663 4.340 0.006 0.000 0.283 181 R C -0.372 175.948 176.300 0.033 0.000 1.072 181 R CA -0.162 55.963 56.100 0.041 0.000 1.048 181 R CB 0.382 30.702 30.300 0.034 0.000 0.983 181 R HN 0.884 nan 8.270 nan 0.000 0.450 182 Q N 1.810 121.633 119.800 0.037 0.000 2.418 182 Q HA 0.449 4.793 4.340 0.006 0.000 0.282 182 Q C -1.579 174.446 176.000 0.041 0.000 1.044 182 Q CA -1.067 54.757 55.803 0.035 0.000 0.813 182 Q CB 2.270 31.029 28.738 0.035 0.000 1.428 182 Q HN 0.371 nan 8.270 nan 0.000 0.402 183 V N 1.436 121.366 119.914 0.027 0.000 2.409 183 V HA 0.500 4.624 4.120 0.006 0.000 0.291 183 V C -1.296 174.800 176.094 0.003 0.000 1.020 183 V CA -0.013 62.294 62.300 0.010 0.000 0.848 183 V CB 1.567 33.372 31.823 -0.030 0.000 0.990 183 V HN 0.771 nan 8.190 nan 0.000 0.430 184 Q N 4.013 123.814 119.800 0.001 0.000 2.416 184 Q HA 0.580 4.923 4.340 0.006 0.000 0.279 184 Q C -1.455 174.414 176.000 -0.218 0.000 1.101 184 Q CA -0.648 55.097 55.803 -0.096 0.000 0.830 184 Q CB 2.679 31.310 28.738 -0.179 0.000 1.402 184 Q HN 0.951 nan 8.270 nan 0.000 0.445 185 H N -0.629 118.286 119.070 -0.257 0.000 2.573 185 H HA 0.565 5.125 4.556 0.006 0.000 0.351 185 H C -1.094 173.941 175.328 -0.489 0.000 1.163 185 H CA -0.165 55.783 56.048 -0.167 0.000 1.205 185 H CB 1.163 30.882 29.762 -0.071 0.000 1.605 185 H HN 0.386 nan 8.280 nan 0.000 0.525 186 Y N -0.637 119.698 120.300 0.059 0.000 2.570 186 Y HA 0.174 4.728 4.550 0.006 0.000 0.345 186 Y C 1.339 177.215 175.900 -0.040 0.000 1.014 186 Y CA -0.798 57.262 58.100 -0.066 0.000 1.063 186 Y CB 1.958 40.263 38.460 -0.258 0.000 1.272 186 Y HN 0.635 nan 8.280 nan 0.000 0.477 187 S N -0.240 115.510 115.700 0.083 0.000 2.370 187 S HA -0.255 4.219 4.470 0.006 0.000 0.226 187 S C 2.047 176.659 174.600 0.020 0.000 1.033 187 S CA 1.714 59.933 58.200 0.033 0.000 1.011 187 S CB -0.714 62.494 63.200 0.013 0.000 0.852 187 S HN 0.918 nan 8.310 nan 0.000 0.457 188 C N 1.301 120.593 119.300 -0.013 0.000 2.413 188 C HA 0.068 4.531 4.460 0.006 0.000 0.276 188 C C 1.259 176.245 174.990 -0.007 0.000 1.236 188 C CA -1.056 57.933 59.018 -0.048 0.000 1.735 188 C CB -1.688 25.962 27.740 -0.150 0.000 2.031 188 C HN 0.539 nan 8.230 nan 0.000 0.474 189 C N 1.360 120.680 119.300 0.033 0.000 2.455 189 C HA 0.541 5.005 4.460 0.006 0.000 0.320 189 C C -0.823 174.286 174.990 0.199 0.000 1.226 189 C CA -0.682 58.405 59.018 0.115 0.000 1.569 189 C CB 1.240 29.067 27.740 0.144 0.000 2.200 189 C HN 0.442 nan 8.230 nan 0.000 0.491 190 P HA -0.014 nan 4.420 nan 0.000 0.221 190 P C 0.119 177.616 177.300 0.329 0.000 1.155 190 P CA 0.959 64.194 63.100 0.224 0.000 0.812 190 P CB 0.355 32.147 31.700 0.154 0.000 0.801 191 E N 2.023 122.410 120.200 0.311 0.000 2.383 191 E HA 0.181 4.535 4.350 0.006 0.000 0.264 191 E C -2.143 174.507 176.600 0.082 0.000 1.050 191 E CA -1.955 54.619 56.400 0.290 0.000 0.896 191 E CB -0.147 29.725 29.700 0.287 0.000 0.982 191 E HN 0.253 nan 8.360 nan 0.000 0.424 192 P HA 0.072 nan 4.420 nan 0.000 0.287 192 P C -1.369 175.797 177.300 -0.223 0.000 1.281 192 P CA -0.047 62.762 63.100 -0.485 0.000 0.781 192 P CB 0.329 31.691 31.700 -0.562 0.000 0.903 193 Y N 2.995 123.230 120.300 -0.110 0.000 2.320 193 Y HA 0.404 4.958 4.550 0.006 0.000 0.324 193 Y C 1.054 176.991 175.900 0.063 0.000 1.190 193 Y CA -0.406 57.716 58.100 0.037 0.000 1.215 193 Y CB 1.042 39.598 38.460 0.160 0.000 1.221 193 Y HN 0.323 nan 8.280 nan 0.000 0.486 194 I N 1.442 122.108 120.570 0.159 0.000 2.562 194 I HA 0.717 4.891 4.170 0.006 0.000 0.301 194 I C -1.240 174.970 176.117 0.155 0.000 1.003 194 I CA -0.396 60.972 61.300 0.113 0.000 1.127 194 I CB 2.085 40.095 38.000 0.015 0.000 1.304 194 I HN 0.702 nan 8.210 nan 0.000 0.446 195 D N 3.797 124.260 120.400 0.105 0.000 2.570 195 D HA 0.571 5.215 4.640 0.006 0.000 0.244 195 D C -1.632 174.699 176.300 0.052 0.000 1.178 195 D CA -0.776 53.247 54.000 0.039 0.000 0.881 195 D CB 2.031 42.786 40.800 -0.075 0.000 1.453 195 D HN 0.384 nan 8.370 nan 0.000 0.447 196 V N 1.465 121.427 119.914 0.079 0.000 2.334 196 V HA 0.388 4.512 4.120 0.006 0.000 0.281 196 V C -0.475 175.677 176.094 0.096 0.000 1.016 196 V CA -0.805 61.570 62.300 0.124 0.000 0.832 196 V CB 0.852 32.806 31.823 0.218 0.000 0.999 196 V HN 0.613 nan 8.190 nan 0.000 0.439 197 N N 4.525 123.245 118.700 0.033 0.000 2.406 197 N HA 0.258 5.002 4.740 0.006 0.000 0.251 197 N C -0.808 174.669 175.510 -0.055 0.000 1.069 197 N CA -0.358 52.679 53.050 -0.021 0.000 0.947 197 N CB 1.158 39.637 38.487 -0.013 0.000 1.111 197 N HN 0.566 nan 8.380 nan 0.000 0.497 198 L N 5.317 126.457 121.223 -0.138 0.000 2.261 198 L HA 0.448 4.792 4.340 0.006 0.000 0.289 198 L C -1.189 175.582 176.870 -0.164 0.000 1.059 198 L CA -0.360 54.337 54.840 -0.239 0.000 0.816 198 L CB 0.672 42.438 42.059 -0.488 0.000 1.191 198 L HN 0.260 nan 8.230 nan 0.000 0.431 199 V N 6.117 125.977 119.914 -0.090 0.000 2.409 199 V HA 0.550 4.673 4.120 0.006 0.000 0.291 199 V C -0.542 175.551 176.094 -0.002 0.000 1.020 199 V CA -0.612 61.672 62.300 -0.027 0.000 0.848 199 V CB 1.719 33.539 31.823 -0.005 0.000 0.990 199 V HN 0.561 nan 8.190 nan 0.000 0.430 200 V N 5.550 125.498 119.914 0.057 0.000 2.577 200 V HA 0.605 4.729 4.120 0.006 0.000 0.303 200 V C -0.527 175.700 176.094 0.222 0.000 1.042 200 V CA -0.620 61.743 62.300 0.105 0.000 0.872 200 V CB 1.704 33.569 31.823 0.069 0.000 0.998 200 V HN 0.879 nan 8.190 nan 0.000 0.423 201 K N 6.650 127.143 120.400 0.155 0.000 2.240 201 K HA 0.619 4.943 4.320 0.006 0.000 0.271 201 K C -1.321 175.392 176.600 0.189 0.000 1.018 201 K CA -0.429 55.922 56.287 0.107 0.000 0.874 201 K CB 1.089 33.605 32.500 0.027 0.000 1.098 201 K HN 0.751 nan 8.250 nan 0.000 0.458 202 F N 1.631 121.581 119.950 0.000 0.000 2.643 202 F HA 0.632 5.161 4.527 0.004 0.000 0.314 202 F C -1.119 174.713 175.800 0.055 0.000 1.096 202 F CA -1.235 56.777 58.000 0.021 0.000 0.953 202 F CB 1.050 40.070 39.000 0.033 0.000 1.345 202 F HN 0.535 nan 8.300 nan 0.000 0.468 203 R N 0.035 120.678 120.500 0.238 0.000 2.781 203 R HA 0.466 4.810 4.340 0.006 0.000 0.269 203 R C -1.610 174.906 176.300 0.360 0.000 1.025 203 R CA -0.944 55.257 56.100 0.168 0.000 0.914 203 R CB 1.687 32.021 30.300 0.055 0.000 1.236 203 R HN 0.783 nan 8.270 nan 0.000 0.465 204 E N 1.772 122.147 120.200 0.293 0.000 2.415 204 E HA 0.015 4.368 4.350 0.006 0.000 0.263 204 E C -0.485 176.153 176.600 0.062 0.000 0.995 204 E CA 0.023 56.526 56.400 0.172 0.000 0.915 204 E CB 0.924 30.688 29.700 0.108 0.000 0.951 204 E HN 0.210 nan 8.360 nan 0.000 0.449 205 R N 3.432 123.926 120.500 -0.010 0.000 2.340 205 R HA 0.113 4.457 4.340 0.006 0.000 0.300 205 R C -0.069 176.214 176.300 -0.028 0.000 1.069 205 R CA -0.323 55.772 56.100 -0.008 0.000 0.984 205 R CB 0.573 30.858 30.300 -0.024 0.000 1.003 205 R HN 0.424 nan 8.270 nan 0.000 0.459 206 R N 2.190 122.683 120.500 -0.012 0.000 2.438 206 R HA 0.152 4.496 4.340 0.006 0.000 0.287 206 R C -0.008 176.278 176.300 -0.022 0.000 1.077 206 R CA -0.205 55.886 56.100 -0.015 0.000 1.034 206 R CB 1.205 31.501 30.300 -0.006 0.000 0.993 206 R HN 0.685 nan 8.270 nan 0.000 0.459 207 A N 1.894 124.699 122.820 -0.025 0.000 2.583 207 A HA 0.391 4.715 4.320 0.006 0.000 0.231 207 A C 0.555 178.127 177.584 -0.020 0.000 1.065 207 A CA 0.897 52.919 52.037 -0.026 0.000 0.760 207 A CB 0.183 19.171 19.000 -0.021 0.000 1.001 207 A HN 0.856 nan 8.150 nan 0.000 0.509 208 G N 0.000 108.787 108.800 -0.022 0.000 5.446 208 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 208 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925