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 2phw_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.341 176.300 0.068 0.000 2.045 2 D CA 0.000 54.048 54.000 0.080 0.000 0.868 2 D CB 0.000 40.830 40.800 0.050 0.000 0.688 3 S N 0.463 116.215 115.700 0.087 0.000 2.526 3 S HA 0.810 5.380 4.470 0.166 0.000 0.293 3 S C -1.093 173.573 174.600 0.110 0.000 1.092 3 S CA -0.777 57.470 58.200 0.078 0.000 0.980 3 S CB 2.881 66.107 63.200 0.044 0.000 1.048 3 S HN 0.128 nan 8.310 nan 0.000 0.483 4 L N 1.637 122.930 121.223 0.118 0.000 2.513 4 L HA 0.855 5.295 4.340 0.166 0.000 0.261 4 L C -1.049 175.878 176.870 0.094 0.000 0.945 4 L CA 0.214 55.150 54.840 0.160 0.000 0.848 4 L CB 2.085 44.305 42.059 0.268 0.000 1.334 4 L HN 1.195 nan 8.230 nan 0.000 0.407 5 S N 2.874 118.605 115.700 0.051 0.000 2.550 5 S HA 0.936 5.506 4.470 0.166 0.000 0.270 5 S C -1.128 173.414 174.600 -0.097 0.000 1.145 5 S CA -0.574 57.550 58.200 -0.127 0.000 0.852 5 S CB 1.666 64.781 63.200 -0.142 0.000 1.119 5 S HN 1.097 nan 8.310 nan 0.000 0.465 6 F N -1.459 118.352 119.950 -0.232 0.000 2.678 6 F HA 0.936 5.560 4.527 0.163 0.000 0.308 6 F C -0.429 175.152 175.800 -0.365 0.000 1.118 6 F CA -0.638 57.138 58.000 -0.373 0.000 0.959 6 F CB 1.129 39.736 39.000 -0.655 0.000 1.305 6 F HN 0.961 nan 8.300 nan 0.000 0.443 7 G N 1.083 109.789 108.800 -0.156 0.000 2.719 7 G HA2 0.623 4.683 3.960 0.166 0.000 0.298 7 G HA3 0.623 4.683 3.960 0.166 0.000 0.298 7 G C -2.393 172.371 174.900 -0.226 0.000 1.433 7 G CA -0.719 44.306 45.100 -0.126 0.000 1.034 7 G HN 0.513 nan 8.290 nan 0.000 0.517 8 F N 2.758 122.673 119.950 -0.057 0.000 2.359 8 F HA 0.361 5.004 4.527 0.193 0.000 0.370 8 F C -1.695 173.953 175.800 -0.253 0.000 1.077 8 F CA -2.170 55.682 58.000 -0.246 0.000 1.136 8 F CB 2.736 41.364 39.000 -0.620 0.000 1.387 8 F HN 0.293 nan 8.300 nan 0.000 0.468 9 P HA -0.054 nan 4.420 nan 0.000 0.220 9 P C 0.293 177.586 177.300 -0.012 0.000 1.148 9 P CA 1.268 64.371 63.100 0.006 0.000 0.803 9 P CB 0.269 31.971 31.700 0.003 0.000 0.782 10 T N -5.209 109.300 114.554 -0.076 0.000 2.754 10 T HA 0.544 4.994 4.350 0.166 0.000 0.296 10 T C -1.347 173.254 174.700 -0.166 0.000 1.205 10 T CA -0.726 61.353 62.100 -0.036 0.000 1.009 10 T CB 0.855 69.765 68.868 0.070 0.000 1.368 10 T HN -0.306 nan 8.240 nan 0.000 0.509 11 F N 1.399 121.473 119.950 0.208 0.000 2.564 11 F HA 0.489 5.131 4.527 0.192 0.000 0.368 11 F C -2.606 173.302 175.800 0.180 0.000 1.127 11 F CA -2.109 56.025 58.000 0.223 0.000 1.170 11 F CB 1.404 40.493 39.000 0.149 0.000 1.397 11 F HN 0.295 nan 8.300 nan 0.000 0.493 12 P HA 0.048 nan 4.420 nan 0.000 0.269 12 P C 0.841 178.274 177.300 0.221 0.000 1.215 12 P CA 0.099 63.327 63.100 0.212 0.000 0.780 12 P CB 0.906 32.703 31.700 0.163 0.000 0.898 13 S N -0.160 115.631 115.700 0.151 0.000 2.442 13 S HA -0.176 4.393 4.470 0.166 0.000 0.236 13 S C 0.842 175.514 174.600 0.120 0.000 1.007 13 S CA 1.016 59.286 58.200 0.116 0.000 0.965 13 S CB -0.840 62.398 63.200 0.063 0.000 0.773 13 S HN 0.480 nan 8.310 nan 0.000 0.504 14 D N 2.236 122.714 120.400 0.129 0.000 2.517 14 D HA 0.196 4.936 4.640 0.166 0.000 0.220 14 D C -0.397 176.004 176.300 0.170 0.000 1.158 14 D CA -0.135 53.938 54.000 0.120 0.000 0.992 14 D CB 0.025 40.879 40.800 0.091 0.000 1.058 14 D HN 0.180 nan 8.370 nan 0.000 0.516 15 Q N 2.141 122.069 119.800 0.212 0.000 2.245 15 Q HA 0.327 4.767 4.340 0.166 0.000 0.256 15 Q C 0.458 176.580 176.000 0.204 0.000 0.942 15 Q CA -0.541 55.427 55.803 0.275 0.000 0.896 15 Q CB 2.060 31.048 28.738 0.415 0.000 1.272 15 Q HN 0.283 nan 8.270 nan 0.000 0.442 16 K N 0.701 121.195 120.400 0.158 0.000 2.474 16 K HA 0.199 4.618 4.320 0.166 0.000 0.202 16 K C 0.243 176.847 176.600 0.006 0.000 1.248 16 K CA 0.192 56.526 56.287 0.077 0.000 0.946 16 K CB 0.795 33.323 32.500 0.046 0.000 1.102 16 K HN 0.388 nan 8.250 nan 0.000 0.541 17 N N 1.008 119.705 118.700 -0.005 0.000 2.273 17 N HA 0.178 5.018 4.740 0.166 0.000 0.231 17 N C -0.291 175.043 175.510 -0.293 0.000 1.134 17 N CA 0.096 53.009 53.050 -0.229 0.000 0.856 17 N CB 1.029 39.301 38.487 -0.358 0.000 1.068 17 N HN 0.070 nan 8.380 nan 0.000 0.510 18 L N 0.979 122.115 121.223 -0.145 0.000 2.329 18 L HA 0.558 4.998 4.340 0.166 0.000 0.279 18 L C -0.101 176.541 176.870 -0.381 0.000 1.014 18 L CA -0.712 53.945 54.840 -0.305 0.000 0.814 18 L CB 2.252 44.021 42.059 -0.483 0.000 1.257 18 L HN -0.181 nan 8.230 nan 0.000 0.424 19 I N 2.595 122.944 120.570 -0.369 0.000 2.312 19 I HA 0.267 4.536 4.170 0.166 0.000 0.290 19 I C -0.764 175.167 176.117 -0.309 0.000 1.008 19 I CA -0.227 60.936 61.300 -0.228 0.000 1.226 19 I CB 0.837 38.752 38.000 -0.142 0.000 1.371 19 I HN 0.315 nan 8.210 nan 0.000 0.468 20 F N 5.077 125.010 119.950 -0.028 0.000 2.410 20 F HA 0.426 5.073 4.527 0.200 0.000 0.349 20 F C 0.424 176.206 175.800 -0.029 0.000 1.117 20 F CA -0.308 57.673 58.000 -0.031 0.000 1.104 20 F CB 1.044 40.024 39.000 -0.033 0.000 1.122 20 F HN 0.383 nan 8.300 nan 0.000 0.483 21 Q N 1.700 121.578 119.800 0.129 0.000 2.375 21 Q HA 0.619 5.059 4.340 0.166 0.000 0.271 21 Q C 0.437 176.465 176.000 0.047 0.000 1.074 21 Q CA -0.582 55.259 55.803 0.062 0.000 0.808 21 Q CB 2.512 31.263 28.738 0.021 0.000 1.327 21 Q HN 0.901 nan 8.270 nan 0.000 0.441 22 G N 2.245 111.057 108.800 0.020 0.000 2.550 22 G HA2 -0.298 3.762 3.960 0.166 0.000 0.277 22 G HA3 -0.298 3.762 3.960 0.166 0.000 0.277 22 G C -0.098 174.805 174.900 0.006 0.000 1.190 22 G CA 0.274 45.374 45.100 0.000 0.000 0.971 22 G HN 0.744 nan 8.290 nan 0.000 0.559 23 D N 1.900 122.298 120.400 -0.003 0.000 2.340 23 D HA 0.409 5.148 4.640 0.166 0.000 0.220 23 D C 1.482 177.784 176.300 0.002 0.000 1.039 23 D CA 0.868 54.863 54.000 -0.009 0.000 0.866 23 D CB -0.145 40.646 40.800 -0.016 0.000 0.913 23 D HN 0.879 nan 8.370 nan 0.000 0.523 24 A N 1.504 124.350 122.820 0.043 0.000 2.540 24 A HA 0.263 4.683 4.320 0.166 0.000 0.239 24 A C 0.524 178.142 177.584 0.058 0.000 1.061 24 A CA 0.303 52.396 52.037 0.094 0.000 0.758 24 A CB 0.088 19.196 19.000 0.179 0.000 0.991 24 A HN 0.254 nan 8.150 nan 0.000 0.502 25 Q N 1.305 121.099 119.800 -0.010 0.000 2.633 25 Q HA 0.592 5.032 4.340 0.166 0.000 0.289 25 Q C -1.539 174.404 176.000 -0.095 0.000 0.940 25 Q CA -1.058 54.618 55.803 -0.210 0.000 0.785 25 Q CB 0.831 29.442 28.738 -0.211 0.000 1.467 25 Q HN 0.420 nan 8.270 nan 0.000 0.401 26 I N 1.566 122.052 120.570 -0.140 0.000 2.395 26 I HA 0.431 4.701 4.170 0.166 0.000 0.289 26 I C -0.661 175.451 176.117 -0.007 0.000 1.023 26 I CA -0.370 60.924 61.300 -0.009 0.000 1.350 26 I CB 0.970 39.005 38.000 0.059 0.000 1.409 26 I HN 0.577 nan 8.210 nan 0.000 0.507 27 K N 2.112 122.529 120.400 0.028 0.000 2.565 27 K HA 0.234 4.654 4.320 0.166 0.000 0.251 27 K C -0.076 176.560 176.600 0.059 0.000 0.956 27 K CA -0.945 55.360 56.287 0.030 0.000 0.809 27 K CB 1.653 34.162 32.500 0.015 0.000 1.267 27 K HN 0.635 nan 8.250 nan 0.000 0.438 28 N N 2.960 121.696 118.700 0.061 0.000 2.725 28 N HA -0.207 4.633 4.740 0.166 0.000 0.251 28 N C 0.012 175.584 175.510 0.104 0.000 1.031 28 N CA 0.744 53.837 53.050 0.072 0.000 0.720 28 N CB -1.530 36.994 38.487 0.062 0.000 0.930 28 N HN 0.850 nan 8.380 nan 0.000 0.543 29 N N -3.978 114.799 118.700 0.129 0.000 2.741 29 N HA -0.252 4.587 4.740 0.166 0.000 0.251 29 N C -0.124 175.544 175.510 0.263 0.000 1.112 29 N CA 1.431 54.591 53.050 0.185 0.000 0.750 29 N CB -1.447 37.129 38.487 0.147 0.000 1.119 29 N HN 1.230 nan 8.380 nan 0.000 0.561 30 A N -0.851 122.101 122.820 0.219 0.000 2.527 30 A HA 0.736 5.156 4.320 0.166 0.000 0.293 30 A C -0.245 177.370 177.584 0.052 0.000 1.117 30 A CA -0.499 51.669 52.037 0.218 0.000 0.723 30 A CB 1.858 20.951 19.000 0.154 0.000 1.313 30 A HN -0.031 nan 8.150 nan 0.000 0.411 31 V N 2.307 122.127 119.914 -0.158 0.000 2.383 31 V HA 0.291 4.511 4.120 0.166 0.000 0.275 31 V C -0.518 175.515 176.094 -0.101 0.000 1.036 31 V CA -0.424 61.740 62.300 -0.227 0.000 0.889 31 V CB 1.212 32.709 31.823 -0.544 0.000 0.985 31 V HN 0.772 nan 8.190 nan 0.000 0.459 32 Q N 4.890 124.671 119.800 -0.032 0.000 2.421 32 Q HA 0.390 4.829 4.340 0.166 0.000 0.242 32 Q C 0.785 176.790 176.000 0.008 0.000 1.024 32 Q CA -0.164 55.643 55.803 0.006 0.000 0.891 32 Q CB 1.612 30.360 28.738 0.017 0.000 1.222 32 Q HN 0.688 nan 8.270 nan 0.000 0.483 33 L N 0.860 122.089 121.223 0.010 0.000 2.056 33 L HA -0.092 4.348 4.340 0.166 0.000 0.207 33 L C 1.163 178.039 176.870 0.010 0.000 1.078 33 L CA 1.154 55.991 54.840 -0.005 0.000 0.749 33 L CB -0.205 41.828 42.059 -0.042 0.000 0.901 33 L HN 0.480 nan 8.230 nan 0.000 0.433 34 T N -2.372 112.220 114.554 0.064 0.000 2.902 34 T HA 0.264 4.714 4.350 0.166 0.000 0.283 34 T C -0.217 174.516 174.700 0.055 0.000 1.009 34 T CA -0.905 61.237 62.100 0.070 0.000 1.051 34 T CB 2.208 71.183 68.868 0.177 0.000 0.999 34 T HN -0.031 nan 8.240 nan 0.000 0.474 35 K N 1.447 121.860 120.400 0.022 0.000 2.485 35 K HA 0.256 4.676 4.320 0.166 0.000 0.277 35 K C -0.081 176.517 176.600 -0.002 0.000 0.990 35 K CA -0.052 56.234 56.287 -0.002 0.000 0.994 35 K CB 0.090 32.576 32.500 -0.023 0.000 0.906 35 K HN 0.935 nan 8.250 nan 0.000 0.488 36 T N 0.584 115.132 114.554 -0.010 0.000 2.900 36 T HA 0.269 4.718 4.350 0.166 0.000 0.295 36 T C -0.531 174.154 174.700 -0.025 0.000 1.044 36 T CA -1.125 60.968 62.100 -0.011 0.000 0.995 36 T CB 1.401 70.274 68.868 0.008 0.000 1.072 36 T HN 0.660 nan 8.240 nan 0.000 0.473 37 D N 1.687 122.068 120.400 -0.032 0.000 2.356 37 D HA 0.415 5.155 4.640 0.166 0.000 0.258 37 D C 2.008 178.297 176.300 -0.019 0.000 1.279 37 D CA 0.003 53.984 54.000 -0.032 0.000 1.016 37 D CB -0.306 40.471 40.800 -0.039 0.000 1.107 37 D HN 0.670 nan 8.370 nan 0.000 0.544 38 S N -1.273 114.416 115.700 -0.017 0.000 2.400 38 S HA -0.186 4.383 4.470 0.166 0.000 0.232 38 S C 2.012 176.610 174.600 -0.004 0.000 1.025 38 S CA 1.910 60.103 58.200 -0.011 0.000 0.993 38 S CB -1.690 61.504 63.200 -0.011 0.000 0.808 38 S HN 0.733 nan 8.310 nan 0.000 0.478 39 N N 0.337 119.035 118.700 -0.003 0.000 2.461 39 N HA 0.372 5.212 4.740 0.166 0.000 0.188 39 N C 1.642 177.158 175.510 0.010 0.000 1.134 39 N CA 0.957 54.010 53.050 0.004 0.000 0.878 39 N CB -0.681 37.810 38.487 0.006 0.000 0.972 39 N HN 1.518 nan 8.380 nan 0.000 0.456 40 G N -0.636 108.168 108.800 0.007 0.000 2.141 40 G HA2 -0.229 3.831 3.960 0.166 0.000 0.242 40 G HA3 -0.229 3.831 3.960 0.166 0.000 0.242 40 G C -0.198 174.715 174.900 0.022 0.000 0.982 40 G CA 0.147 45.255 45.100 0.015 0.000 0.662 40 G HN 0.743 nan 8.290 nan 0.000 0.527 41 N N 2.055 120.765 118.700 0.016 0.000 2.518 41 N HA 0.461 5.301 4.740 0.166 0.000 0.283 41 N C -2.297 173.223 175.510 0.016 0.000 1.119 41 N CA -1.347 51.721 53.050 0.029 0.000 0.983 41 N CB 1.612 40.116 38.487 0.028 0.000 1.139 41 N HN 0.144 nan 8.380 nan 0.000 0.465 42 P HA 0.031 nan 4.420 nan 0.000 0.271 42 P C -0.693 176.507 177.300 -0.166 0.000 1.218 42 P CA -0.184 62.949 63.100 0.055 0.000 0.780 42 P CB 1.098 32.925 31.700 0.211 0.000 0.901 43 V N -1.198 118.560 119.914 -0.259 0.000 3.074 43 V HA 0.882 5.102 4.120 0.166 0.000 0.314 43 V C -0.106 175.721 176.094 -0.445 0.000 1.117 43 V CA -1.358 60.627 62.300 -0.525 0.000 1.014 43 V CB 1.220 32.882 31.823 -0.268 0.000 1.057 43 V HN 0.719 nan 8.190 nan 0.000 0.438 44 A N 0.950 123.483 122.820 -0.479 0.000 2.272 44 A HA 0.671 5.091 4.320 0.166 0.000 0.275 44 A C 0.822 178.372 177.584 -0.057 0.000 1.096 44 A CA 0.272 52.241 52.037 -0.112 0.000 0.822 44 A CB -0.015 18.981 19.000 -0.008 0.000 1.088 44 A HN 2.206 nan 8.150 nan 0.000 0.495 45 S N -0.828 114.869 115.700 -0.006 0.000 3.572 45 S HA -0.108 4.461 4.470 0.166 0.000 0.394 45 S C -0.044 174.543 174.600 -0.022 0.000 0.923 45 S CA 1.103 59.294 58.200 -0.015 0.000 1.291 45 S CB -1.704 61.483 63.200 -0.022 0.000 0.914 45 S HN 1.679 nan 8.310 nan 0.000 0.545 46 T N 0.148 114.695 114.554 -0.012 0.000 2.916 46 T HA 0.694 5.144 4.350 0.166 0.000 0.305 46 T C -0.876 173.807 174.700 -0.028 0.000 1.119 46 T CA -0.454 61.636 62.100 -0.018 0.000 1.008 46 T CB 1.700 70.562 68.868 -0.009 0.000 1.129 46 T HN 0.311 nan 8.240 nan 0.000 0.480 47 V N 2.330 122.220 119.914 -0.041 0.000 2.888 47 V HA 0.944 5.164 4.120 0.166 0.000 0.309 47 V C 0.339 176.399 176.094 -0.057 0.000 1.114 47 V CA -0.476 61.784 62.300 -0.066 0.000 0.940 47 V CB 2.016 33.796 31.823 -0.071 0.000 1.021 47 V HN 1.266 nan 8.190 nan 0.000 0.426 48 G N 3.153 111.909 108.800 -0.073 0.000 2.742 48 G HA2 0.799 4.859 3.960 0.166 0.000 0.296 48 G HA3 0.799 4.859 3.960 0.166 0.000 0.296 48 G C -1.609 173.263 174.900 -0.046 0.000 1.436 48 G CA -0.802 44.275 45.100 -0.038 0.000 0.928 48 G HN 0.610 nan 8.290 nan 0.000 0.520 49 R N -0.186 120.310 120.500 -0.007 0.000 2.739 49 R HA 0.693 5.133 4.340 0.166 0.000 0.271 49 R C -0.911 175.397 176.300 0.013 0.000 1.010 49 R CA -0.946 55.165 56.100 0.018 0.000 0.897 49 R CB 2.482 32.803 30.300 0.033 0.000 1.236 49 R HN 0.737 nan 8.270 nan 0.000 0.466 50 I N -1.345 119.220 120.570 -0.008 0.000 2.828 50 I HA 0.630 4.900 4.170 0.166 0.000 0.302 50 I C -1.229 174.827 176.117 -0.101 0.000 1.101 50 I CA -1.242 59.967 61.300 -0.153 0.000 1.031 50 I CB 2.107 39.926 38.000 -0.301 0.000 1.231 50 I HN 0.164 nan 8.210 nan 0.000 0.427 51 L N 3.899 125.042 121.223 -0.134 0.000 2.409 51 L HA 0.495 4.935 4.340 0.166 0.000 0.262 51 L C -0.804 176.073 176.870 0.011 0.000 0.992 51 L CA -0.421 54.370 54.840 -0.083 0.000 0.817 51 L CB 2.006 43.989 42.059 -0.127 0.000 1.350 51 L HN 0.653 nan 8.230 nan 0.000 0.411 52 F N 1.068 121.005 119.950 -0.022 0.000 2.429 52 F HA 0.144 4.758 4.527 0.146 0.000 0.348 52 F C 1.624 177.343 175.800 -0.134 0.000 1.109 52 F CA 0.253 58.177 58.000 -0.127 0.000 1.232 52 F CB 1.461 40.265 39.000 -0.327 0.000 1.157 52 F HN 0.692 nan 8.300 nan 0.000 0.564 53 S N 4.191 119.421 115.700 -0.783 0.000 2.368 53 S HA 0.016 4.586 4.470 0.166 0.000 0.225 53 S C 1.064 175.456 174.600 -0.346 0.000 1.030 53 S CA 0.401 58.302 58.200 -0.499 0.000 0.999 53 S CB -0.842 62.068 63.200 -0.483 0.000 0.844 53 S HN 0.830 nan 8.310 nan 0.000 0.459 54 A N 2.117 124.684 122.820 -0.422 0.000 2.477 54 A HA 0.351 4.771 4.320 0.166 0.000 0.246 54 A C 0.263 177.942 177.584 0.159 0.000 1.078 54 A CA -0.410 51.620 52.037 -0.012 0.000 0.770 54 A CB -0.005 19.125 19.000 0.215 0.000 1.011 54 A HN 0.620 nan 8.150 nan 0.000 0.494 55 Q N 0.676 120.565 119.800 0.148 0.000 2.340 55 Q HA 0.434 4.873 4.340 0.166 0.000 0.249 55 Q C -0.682 175.565 176.000 0.412 0.000 0.957 55 Q CA -0.389 55.559 55.803 0.241 0.000 0.882 55 Q CB 1.424 30.282 28.738 0.200 0.000 1.235 55 Q HN 0.526 nan 8.270 nan 0.000 0.439 56 V N 1.600 121.716 119.914 0.336 0.000 2.427 56 V HA 0.108 4.328 4.120 0.166 0.000 0.286 56 V C -0.357 175.804 176.094 0.112 0.000 1.034 56 V CA -0.537 61.922 62.300 0.265 0.000 0.893 56 V CB 1.210 33.143 31.823 0.183 0.000 0.982 56 V HN 0.735 nan 8.190 nan 0.000 0.452 57 H N 3.897 122.777 119.070 -0.316 0.000 2.872 57 H HA 0.193 4.848 4.556 0.165 0.000 0.273 57 H C 0.724 175.834 175.328 -0.364 0.000 1.205 57 H CA -0.695 54.800 56.048 -0.921 0.000 1.342 57 H CB 1.064 30.081 29.762 -1.241 0.000 1.469 57 H HN 0.628 nan 8.280 nan 0.000 0.487 58 L N 7.110 128.287 121.223 -0.076 0.000 2.072 58 L HA 0.026 4.466 4.340 0.166 0.000 0.205 58 L C -0.008 176.980 176.870 0.197 0.000 1.079 58 L CA 0.992 55.906 54.840 0.124 0.000 0.752 58 L CB 0.046 42.247 42.059 0.236 0.000 0.906 58 L HN 0.623 nan 8.230 nan 0.000 0.436 59 W N -1.418 119.777 121.300 -0.175 0.000 3.025 59 W HA 0.530 5.287 4.660 0.161 0.000 0.343 59 W C -1.208 175.143 176.519 -0.280 0.000 1.246 59 W CA -0.957 56.275 57.345 -0.189 0.000 1.178 59 W CB 0.716 30.146 29.460 -0.050 0.000 1.463 59 W HN -0.072 nan 8.180 nan 0.000 0.578 60 E N 1.305 121.457 120.200 -0.080 0.000 2.265 60 E HA 0.259 4.709 4.350 0.166 0.000 0.262 60 E C 0.479 177.117 176.600 0.063 0.000 0.889 60 E CA -0.367 55.924 56.400 -0.181 0.000 0.789 60 E CB 2.345 31.891 29.700 -0.256 0.000 1.221 60 E HN 0.280 nan 8.360 nan 0.000 0.414 61 K N 1.029 121.437 120.400 0.013 0.000 1.987 61 K HA -0.184 4.236 4.320 0.166 0.000 0.216 61 K C 2.120 178.791 176.600 0.120 0.000 1.051 61 K CA 2.065 58.457 56.287 0.175 0.000 0.942 61 K CB -1.037 31.532 32.500 0.114 0.000 0.722 61 K HN 0.748 nan 8.250 nan 0.000 0.444 62 S N 1.441 117.184 115.700 0.071 0.000 2.392 62 S HA -0.219 4.351 4.470 0.166 0.000 0.232 62 S C 1.979 176.612 174.600 0.057 0.000 1.041 62 S CA 2.003 60.240 58.200 0.062 0.000 1.026 62 S CB -0.633 62.600 63.200 0.055 0.000 0.845 62 S HN 0.570 nan 8.310 nan 0.000 0.465 63 S N -0.444 115.287 115.700 0.051 0.000 2.539 63 S HA 0.593 5.162 4.470 0.166 0.000 0.221 63 S C 1.097 175.725 174.600 0.048 0.000 0.987 63 S CA 0.733 58.956 58.200 0.040 0.000 0.929 63 S CB -0.505 62.707 63.200 0.020 0.000 0.832 63 S HN 1.643 nan 8.310 nan 0.000 0.492 64 S N 0.633 116.381 115.700 0.080 0.000 3.587 64 S HA -0.220 4.350 4.470 0.166 0.000 0.337 64 S C 0.262 174.907 174.600 0.075 0.000 1.119 64 S CA 1.000 59.254 58.200 0.090 0.000 0.976 64 S CB -2.017 61.218 63.200 0.059 0.000 0.922 64 S HN 0.743 nan 8.310 nan 0.000 0.503 65 R N -0.502 120.041 120.500 0.071 0.000 2.598 65 R HA 0.798 5.238 4.340 0.166 0.000 0.279 65 R C -0.442 175.915 176.300 0.095 0.000 0.984 65 R CA -0.759 55.368 56.100 0.046 0.000 0.999 65 R CB 1.729 32.023 30.300 -0.011 0.000 1.114 65 R HN 0.242 nan 8.270 nan 0.000 0.493 66 V N 1.131 121.101 119.914 0.094 0.000 2.841 66 V HA 0.460 4.680 4.120 0.166 0.000 0.310 66 V C -0.269 175.919 176.094 0.157 0.000 1.090 66 V CA -1.132 61.271 62.300 0.171 0.000 0.930 66 V CB 1.923 33.860 31.823 0.191 0.000 1.014 66 V HN 0.960 nan 8.190 nan 0.000 0.425 67 A N 2.881 125.833 122.820 0.220 0.000 2.407 67 A HA 0.445 4.865 4.320 0.166 0.000 0.248 67 A C 0.127 177.886 177.584 0.292 0.000 1.082 67 A CA -0.111 52.064 52.037 0.230 0.000 0.785 67 A CB -0.028 19.137 19.000 0.275 0.000 1.020 67 A HN 0.968 nan 8.150 nan 0.000 0.489 68 N N 1.017 119.807 118.700 0.151 0.000 2.425 68 N HA 0.602 5.442 4.740 0.166 0.000 0.268 68 N C -1.017 174.546 175.510 0.089 0.000 0.991 68 N CA -0.505 52.563 53.050 0.030 0.000 0.931 68 N CB 0.511 38.967 38.487 -0.051 0.000 1.130 68 N HN 0.554 nan 8.380 nan 0.000 0.493 69 F N 0.780 120.763 119.950 0.055 0.000 2.603 69 F HA 0.560 5.194 4.527 0.179 0.000 0.317 69 F C -1.188 174.536 175.800 -0.127 0.000 1.066 69 F CA -0.906 57.018 58.000 -0.126 0.000 0.941 69 F CB 1.439 40.377 39.000 -0.102 0.000 1.291 69 F HN 0.292 nan 8.300 nan 0.000 0.472 70 Q N 1.202 120.984 119.800 -0.031 0.000 2.315 70 Q HA 0.543 4.983 4.340 0.166 0.000 0.273 70 Q C -1.598 174.383 176.000 -0.031 0.000 1.053 70 Q CA -1.072 54.730 55.803 -0.000 0.000 0.817 70 Q CB 2.465 31.155 28.738 -0.079 0.000 1.326 70 Q HN 0.828 nan 8.270 nan 0.000 0.423 71 S N 1.979 117.790 115.700 0.184 0.000 2.647 71 S HA 0.311 4.881 4.470 0.166 0.000 0.300 71 S C -1.407 173.381 174.600 0.314 0.000 1.129 71 S CA -0.443 57.948 58.200 0.319 0.000 1.029 71 S CB 1.155 64.484 63.200 0.216 0.000 1.007 71 S HN 0.482 nan 8.310 nan 0.000 0.484 72 Q N 4.311 124.333 119.800 0.369 0.000 2.333 72 Q HA 0.638 5.078 4.340 0.166 0.000 0.267 72 Q C -1.484 174.816 176.000 0.501 0.000 1.012 72 Q CA -0.558 55.386 55.803 0.235 0.000 0.824 72 Q CB 1.267 30.076 28.738 0.118 0.000 1.290 72 Q HN 0.746 nan 8.270 nan 0.000 0.449 73 F N -0.675 119.419 119.950 0.241 0.000 2.713 73 F HA 0.721 5.372 4.527 0.206 0.000 0.311 73 F C -1.169 174.710 175.800 0.130 0.000 1.141 73 F CA -1.013 57.139 58.000 0.252 0.000 0.939 73 F CB 1.107 40.273 39.000 0.277 0.000 1.325 73 F HN 0.346 nan 8.300 nan 0.000 0.453 74 S N 1.186 117.078 115.700 0.322 0.000 2.536 74 S HA 0.916 5.485 4.470 0.166 0.000 0.287 74 S C -1.284 173.456 174.600 0.234 0.000 1.101 74 S CA -0.625 57.649 58.200 0.123 0.000 0.950 74 S CB 2.034 65.264 63.200 0.051 0.000 1.056 74 S HN 1.429 nan 8.310 nan 0.000 0.481 75 F N -0.761 119.222 119.950 0.056 0.000 2.685 75 F HA 0.912 5.549 4.527 0.183 0.000 0.315 75 F C -0.854 174.989 175.800 0.073 0.000 1.126 75 F CA -0.757 57.270 58.000 0.045 0.000 0.950 75 F CB 1.270 40.277 39.000 0.011 0.000 1.360 75 F HN 0.842 nan 8.300 nan 0.000 0.469 76 S N 1.315 117.191 115.700 0.294 0.000 2.564 76 S HA 0.866 5.436 4.470 0.166 0.000 0.274 76 S C -1.655 173.125 174.600 0.300 0.000 1.124 76 S CA -0.870 57.453 58.200 0.204 0.000 0.869 76 S CB 1.863 65.132 63.200 0.115 0.000 1.105 76 S HN 0.884 nan 8.310 nan 0.000 0.472 77 L N 1.321 122.694 121.223 0.250 0.000 2.362 77 L HA 0.722 5.161 4.340 0.166 0.000 0.271 77 L C -0.453 176.463 176.870 0.077 0.000 1.002 77 L CA -0.677 54.253 54.840 0.150 0.000 0.818 77 L CB 2.181 44.365 42.059 0.209 0.000 1.298 77 L HN 0.799 nan 8.230 nan 0.000 0.420 78 K N 1.446 121.861 120.400 0.024 0.000 2.525 78 K HA 0.683 5.103 4.320 0.166 0.000 0.254 78 K C -1.585 175.025 176.600 0.017 0.000 0.934 78 K CA -0.309 55.994 56.287 0.026 0.000 0.802 78 K CB 2.290 34.813 32.500 0.038 0.000 1.295 78 K HN 0.556 nan 8.250 nan 0.000 0.433 79 S N 3.335 119.043 115.700 0.013 0.000 2.548 79 S HA 0.397 4.966 4.470 0.166 0.000 0.278 79 S C -2.334 172.263 174.600 -0.003 0.000 1.150 79 S CA -1.050 57.155 58.200 0.008 0.000 0.907 79 S CB 1.429 64.606 63.200 -0.039 0.000 1.108 79 S HN 0.614 nan 8.310 nan 0.000 0.459 80 P HA 0.145 nan 4.420 nan 0.000 0.229 80 P C 0.197 177.480 177.300 -0.030 0.000 1.160 80 P CA 0.208 63.311 63.100 0.006 0.000 0.777 80 P CB 0.064 31.788 31.700 0.040 0.000 0.814 81 L N 0.610 121.781 121.223 -0.086 0.000 2.453 81 L HA 0.124 4.564 4.340 0.166 0.000 0.261 81 L C 2.080 178.910 176.870 -0.068 0.000 1.179 81 L CA -0.162 54.608 54.840 -0.116 0.000 0.813 81 L CB 0.476 42.381 42.059 -0.256 0.000 1.110 81 L HN -0.088 nan 8.230 nan 0.000 0.466 82 S N -0.408 115.264 115.700 -0.048 0.000 2.461 82 S HA 0.001 4.571 4.470 0.166 0.000 0.228 82 S C 0.669 175.264 174.600 -0.007 0.000 1.005 82 S CA 0.289 58.476 58.200 -0.023 0.000 0.942 82 S CB -0.116 63.075 63.200 -0.016 0.000 0.776 82 S HN 0.723 nan 8.310 nan 0.000 0.514 83 N N 2.010 120.705 118.700 -0.009 0.000 2.765 83 N HA 0.301 5.141 4.740 0.166 0.000 0.277 83 N C -0.097 175.457 175.510 0.073 0.000 1.750 83 N CA -0.107 52.976 53.050 0.054 0.000 0.827 83 N CB 1.055 39.594 38.487 0.087 0.000 1.200 83 N HN 0.424 nan 8.380 nan 0.000 0.494 84 G N 0.351 109.168 108.800 0.028 0.000 2.414 84 G HA2 0.453 4.513 3.960 0.166 0.000 0.236 84 G HA3 0.453 4.513 3.960 0.166 0.000 0.236 84 G C -0.224 174.741 174.900 0.108 0.000 1.293 84 G CA -0.047 45.053 45.100 -0.000 0.000 0.869 84 G HN 0.425 nan 8.290 nan 0.000 0.556 85 A N 1.319 124.174 122.820 0.057 0.000 2.566 85 A HA 0.707 5.127 4.320 0.166 0.000 0.292 85 A C 0.244 177.958 177.584 0.215 0.000 1.112 85 A CA -0.572 51.530 52.037 0.108 0.000 0.707 85 A CB 1.462 20.310 19.000 -0.252 0.000 1.302 85 A HN 0.525 nan 8.150 nan 0.000 0.409 86 D N -0.438 120.129 120.400 0.279 0.000 2.454 86 D HA 0.392 5.132 4.640 0.166 0.000 0.219 86 D C 0.707 177.200 176.300 0.321 0.000 1.081 86 D CA 1.512 55.652 54.000 0.233 0.000 0.867 86 D CB 1.271 42.146 40.800 0.125 0.000 1.054 86 D HN 1.160 nan 8.370 nan 0.000 0.500 87 G N 0.986 110.026 108.800 0.400 0.000 2.359 87 G HA2 0.156 4.216 3.960 0.166 0.000 0.314 87 G HA3 0.156 4.216 3.960 0.166 0.000 0.314 87 G C -1.922 173.040 174.900 0.103 0.000 1.364 87 G CA -0.795 44.506 45.100 0.335 0.000 0.978 87 G HN 0.089 nan 8.290 nan 0.000 0.615 88 I N 0.071 120.709 120.570 0.114 0.000 2.689 88 I HA 0.855 5.125 4.170 0.166 0.000 0.299 88 I C -0.122 176.037 176.117 0.071 0.000 1.059 88 I CA -0.995 60.282 61.300 -0.038 0.000 1.055 88 I CB 1.924 39.786 38.000 -0.229 0.000 1.243 88 I HN 1.486 nan 8.210 nan 0.000 0.425 89 A N 5.785 128.642 122.820 0.063 0.000 2.486 89 A HA 0.603 5.023 4.320 0.166 0.000 0.300 89 A C -1.615 176.041 177.584 0.119 0.000 1.048 89 A CA -0.431 51.685 52.037 0.131 0.000 0.696 89 A CB 1.209 20.211 19.000 0.004 0.000 1.278 89 A HN 0.631 nan 8.150 nan 0.000 0.405 90 F N 3.510 123.421 119.950 -0.065 0.000 2.404 90 F HA 0.748 5.373 4.527 0.164 0.000 0.345 90 F C -0.822 174.887 175.800 -0.152 0.000 1.110 90 F CA -1.477 56.191 58.000 -0.553 0.000 1.130 90 F CB 0.595 39.269 39.000 -0.544 0.000 1.129 90 F HN 0.577 nan 8.300 nan 0.000 0.500 91 F N 5.197 124.416 119.950 -1.218 0.000 2.643 91 F HA 0.826 5.269 4.527 -0.140 0.000 0.314 91 F C -1.966 173.283 175.800 -0.918 0.000 1.096 91 F CA -2.136 55.332 58.000 -0.888 0.000 0.953 91 F CB 1.080 39.776 39.000 -0.507 0.000 1.345 91 F HN 0.285 nan 8.300 nan 0.000 0.468 92 I N 2.031 122.264 120.570 -0.561 0.000 2.499 92 I HA 0.810 5.080 4.170 0.166 0.000 0.288 92 I C -0.516 175.469 176.117 -0.220 0.000 1.048 92 I CA -0.844 60.156 61.300 -0.499 0.000 1.062 92 I CB 1.576 39.359 38.000 -0.363 0.000 1.238 92 I HN 1.068 nan 8.210 nan 0.000 0.426 93 A N 6.723 129.419 122.820 -0.206 0.000 2.568 93 A HA 0.889 5.309 4.320 0.166 0.000 0.291 93 A C -3.003 174.555 177.584 -0.043 0.000 1.159 93 A CA -1.619 50.386 52.037 -0.054 0.000 0.679 93 A CB 1.459 20.499 19.000 0.066 0.000 1.285 93 A HN 0.378 nan 8.150 nan 0.000 0.428 94 P HA 0.211 nan 4.420 nan 0.000 0.269 94 P C -2.022 175.274 177.300 -0.007 0.000 1.209 94 P CA -0.700 62.408 63.100 0.013 0.000 0.776 94 P CB 0.279 31.990 31.700 0.017 0.000 0.876 95 P HA -0.206 nan 4.420 nan 0.000 0.217 95 P C 0.554 177.833 177.300 -0.034 0.000 1.148 95 P CA 1.584 64.671 63.100 -0.021 0.000 0.828 95 P CB -0.227 31.464 31.700 -0.015 0.000 0.783 96 D N -2.627 117.757 120.400 -0.027 0.000 2.325 96 D HA -0.010 4.730 4.640 0.166 0.000 0.225 96 D C 0.289 176.575 176.300 -0.022 0.000 1.096 96 D CA 0.072 54.055 54.000 -0.029 0.000 0.844 96 D CB -1.345 39.437 40.800 -0.029 0.000 0.925 96 D HN -0.015 nan 8.370 nan 0.000 0.513 97 T N 0.583 115.129 114.554 -0.013 0.000 2.934 97 T HA 0.301 4.750 4.350 0.166 0.000 0.306 97 T C 0.154 174.850 174.700 -0.005 0.000 1.042 97 T CA 0.325 62.424 62.100 -0.002 0.000 1.145 97 T CB 0.301 69.197 68.868 0.047 0.000 0.982 97 T HN 0.432 nan 8.240 nan 0.000 0.544 98 T N 2.356 116.893 114.554 -0.028 0.000 2.865 98 T HA 0.580 5.030 4.350 0.166 0.000 0.294 98 T C 0.011 174.671 174.700 -0.068 0.000 1.119 98 T CA -1.024 61.055 62.100 -0.035 0.000 1.007 98 T CB 0.741 69.590 68.868 -0.033 0.000 1.225 98 T HN 0.561 nan 8.240 nan 0.000 0.515 99 I N 2.619 123.147 120.570 -0.070 0.000 2.581 99 I HA 0.203 4.472 4.170 0.166 0.000 0.285 99 I C -2.027 174.038 176.117 -0.086 0.000 1.129 99 I CA -1.549 59.691 61.300 -0.099 0.000 1.397 99 I CB 0.162 38.113 38.000 -0.082 0.000 1.399 99 I HN 0.477 nan 8.210 nan 0.000 0.537 100 P HA 0.097 nan 4.420 nan 0.000 0.271 100 P C -0.613 176.654 177.300 -0.055 0.000 1.218 100 P CA -0.276 62.778 63.100 -0.076 0.000 0.780 100 P CB 0.557 32.203 31.700 -0.090 0.000 0.901 101 S N 1.449 117.127 115.700 -0.038 0.000 2.537 101 S HA 0.348 4.917 4.470 0.166 0.000 0.286 101 S C 1.393 175.980 174.600 -0.022 0.000 1.299 101 S CA 0.802 58.986 58.200 -0.028 0.000 1.067 101 S CB -0.366 62.822 63.200 -0.020 0.000 0.864 101 S HN 0.922 nan 8.310 nan 0.000 0.494 102 G N 2.265 111.054 108.800 -0.018 0.000 2.179 102 G HA2 -0.305 3.754 3.960 0.166 0.000 0.257 102 G HA3 -0.305 3.754 3.960 0.166 0.000 0.257 102 G C 0.586 175.481 174.900 -0.008 0.000 1.010 102 G CA 0.401 45.496 45.100 -0.008 0.000 0.736 102 G HN 1.058 nan 8.290 nan 0.000 0.513 103 S N -0.613 115.072 115.700 -0.025 0.000 2.671 103 S HA 0.527 5.096 4.470 0.166 0.000 0.220 103 S C 1.455 176.039 174.600 -0.027 0.000 0.951 103 S CA 0.633 58.815 58.200 -0.030 0.000 0.932 103 S CB 0.583 63.739 63.200 -0.073 0.000 0.777 103 S HN 1.449 nan 8.310 nan 0.000 0.508 104 G N 0.614 109.405 108.800 -0.016 0.000 2.611 104 G HA2 0.481 4.541 3.960 0.166 0.000 0.273 104 G HA3 0.481 4.541 3.960 0.166 0.000 0.273 104 G C 0.915 175.825 174.900 0.016 0.000 1.305 104 G CA -0.136 44.956 45.100 -0.013 0.000 1.010 104 G HN 1.074 nan 8.290 nan 0.000 0.509 105 G N -0.314 108.491 108.800 0.008 0.000 2.651 105 G HA2 -0.046 4.014 3.960 0.166 0.000 0.315 105 G HA3 -0.046 4.014 3.960 0.166 0.000 0.315 105 G C 1.595 176.552 174.900 0.094 0.000 1.258 105 G CA 1.120 46.234 45.100 0.025 0.000 1.002 105 G HN 1.850 nan 8.290 nan 0.000 0.551 106 G N -0.205 108.713 108.800 0.197 0.000 2.535 106 G HA2 0.165 4.225 3.960 0.166 0.000 0.218 106 G HA3 0.165 4.225 3.960 0.166 0.000 0.218 106 G C 1.601 176.690 174.900 0.316 0.000 1.122 106 G CA 1.178 46.509 45.100 0.384 0.000 0.769 106 G HN 0.701 nan 8.290 nan 0.000 0.549 107 L N -0.185 121.128 121.223 0.149 0.000 2.591 107 L HA 0.302 4.742 4.340 0.166 0.000 0.228 107 L C 1.089 177.992 176.870 0.054 0.000 1.133 107 L CA -0.172 54.698 54.840 0.049 0.000 0.880 107 L CB -0.151 41.919 42.059 0.018 0.000 1.033 107 L HN 0.133 nan 8.230 nan 0.000 0.450 108 L N 0.474 121.715 121.223 0.030 0.000 4.137 108 L HA -0.324 4.116 4.340 0.166 0.000 0.421 108 L C 1.212 177.989 176.870 -0.155 0.000 1.162 108 L CA 0.470 55.280 54.840 -0.050 0.000 0.978 108 L CB -2.399 39.645 42.059 -0.025 0.000 1.957 108 L HN 0.583 nan 8.230 nan 0.000 0.978 109 G N -1.049 107.665 108.800 -0.143 0.000 2.155 109 G HA2 -0.325 3.734 3.960 0.166 0.000 0.257 109 G HA3 -0.325 3.734 3.960 0.166 0.000 0.257 109 G C 0.599 175.294 174.900 -0.341 0.000 0.983 109 G CA 0.516 45.492 45.100 -0.208 0.000 0.676 109 G HN 0.435 nan 8.290 nan 0.000 0.528 110 L N -2.223 118.776 121.223 -0.373 0.000 2.609 110 L HA 0.490 4.930 4.340 0.166 0.000 0.230 110 L C 0.612 176.989 176.870 -0.821 0.000 1.064 110 L CA 0.200 54.621 54.840 -0.698 0.000 0.873 110 L CB 0.228 41.768 42.059 -0.864 0.000 1.139 110 L HN 0.150 nan 8.230 nan 0.000 0.490 111 F N -0.310 119.513 119.950 -0.210 0.000 2.588 111 F HA 0.668 5.309 4.527 0.189 0.000 0.314 111 F C 0.306 176.019 175.800 -0.146 0.000 1.069 111 F CA -1.119 56.773 58.000 -0.180 0.000 0.931 111 F CB 1.240 40.110 39.000 -0.217 0.000 1.260 111 F HN -0.301 nan 8.300 nan 0.000 0.465 112 A N 2.272 125.139 122.820 0.079 0.000 2.327 112 A HA 0.563 4.983 4.320 0.166 0.000 0.283 112 A C -2.024 175.567 177.584 0.012 0.000 1.127 112 A CA -1.465 50.584 52.037 0.020 0.000 0.810 112 A CB 0.512 19.515 19.000 0.005 0.000 1.066 112 A HN 0.599 nan 8.150 nan 0.000 0.492 113 P HA -0.164 nan 4.420 nan 0.000 0.215 113 P C 1.683 178.973 177.300 -0.017 0.000 1.157 113 P CA 2.099 65.192 63.100 -0.011 0.000 0.874 113 P CB 0.164 31.871 31.700 0.012 0.000 0.790 114 G N -1.283 107.513 108.800 -0.006 0.000 2.448 114 G HA2 -0.197 3.863 3.960 0.166 0.000 0.219 114 G HA3 -0.197 3.863 3.960 0.166 0.000 0.219 114 G C 1.051 175.942 174.900 -0.015 0.000 1.127 114 G CA 1.675 46.771 45.100 -0.007 0.000 0.766 114 G HN 0.426 nan 8.290 nan 0.000 0.552 115 T N -3.527 111.017 114.554 -0.016 0.000 3.231 115 T HA 0.607 5.057 4.350 0.166 0.000 0.292 115 T C 1.946 176.616 174.700 -0.051 0.000 1.001 115 T CA 0.831 62.919 62.100 -0.019 0.000 0.920 115 T CB 0.778 69.652 68.868 0.010 0.000 1.140 115 T HN 0.237 nan 8.240 nan 0.000 0.525 116 A N 1.998 124.748 122.820 -0.116 0.000 2.032 116 A HA -0.118 4.301 4.320 0.166 0.000 0.221 116 A C 2.034 179.315 177.584 -0.506 0.000 1.165 116 A CA 1.293 53.135 52.037 -0.326 0.000 0.645 116 A CB -0.451 18.298 19.000 -0.418 0.000 0.807 116 A HN 0.638 nan 8.150 nan 0.000 0.453 117 Q N -1.063 118.558 119.800 -0.299 0.000 2.155 117 Q HA 0.122 4.561 4.340 0.166 0.000 0.220 117 Q C -0.348 175.567 176.000 -0.141 0.000 0.819 117 Q CA -0.349 55.299 55.803 -0.258 0.000 1.032 117 Q CB 0.336 28.963 28.738 -0.184 0.000 1.151 117 Q HN 0.501 nan 8.270 nan 0.000 0.487 118 N N 1.446 120.085 118.700 -0.101 0.000 2.527 118 N HA 0.013 4.853 4.740 0.166 0.000 0.236 118 N C 0.833 176.329 175.510 -0.024 0.000 0.999 118 N CA 0.215 53.238 53.050 -0.046 0.000 0.935 118 N CB 1.288 39.761 38.487 -0.023 0.000 1.132 118 N HN 0.138 nan 8.380 nan 0.000 0.511 119 T N -0.310 114.230 114.554 -0.023 0.000 2.977 119 T HA -0.073 4.377 4.350 0.166 0.000 0.271 119 T C 1.376 176.088 174.700 0.021 0.000 1.105 119 T CA 0.949 63.051 62.100 0.003 0.000 1.116 119 T CB 0.003 68.872 68.868 0.001 0.000 0.878 119 T HN 0.275 nan 8.240 nan 0.000 0.509 120 S N 0.938 116.647 115.700 0.015 0.000 2.528 120 S HA 0.472 5.042 4.470 0.166 0.000 0.219 120 S C 2.021 176.635 174.600 0.024 0.000 0.985 120 S CA 0.281 58.492 58.200 0.020 0.000 0.914 120 S CB -0.070 63.139 63.200 0.014 0.000 0.776 120 S HN 0.758 nan 8.310 nan 0.000 0.526 121 A N 1.377 124.212 122.820 0.025 0.000 2.348 121 A HA 0.324 4.744 4.320 0.166 0.000 0.224 121 A C 0.433 178.041 177.584 0.040 0.000 1.227 121 A CA -0.269 51.784 52.037 0.027 0.000 0.885 121 A CB 0.215 19.228 19.000 0.021 0.000 0.933 121 A HN 0.296 nan 8.150 nan 0.000 0.506 122 N N -0.170 118.564 118.700 0.056 0.000 2.380 122 N HA 0.436 5.276 4.740 0.166 0.000 0.290 122 N C -1.217 174.322 175.510 0.048 0.000 1.236 122 N CA -0.347 52.742 53.050 0.064 0.000 0.780 122 N CB 1.309 39.894 38.487 0.162 0.000 1.438 122 N HN 0.206 nan 8.380 nan 0.000 0.491 123 Q N 1.102 120.914 119.800 0.020 0.000 3.021 123 Q HA 0.474 4.914 4.340 0.166 0.000 0.234 123 Q C -1.643 174.354 176.000 -0.005 0.000 0.930 123 Q CA -0.353 55.464 55.803 0.023 0.000 0.714 123 Q CB 1.986 30.742 28.738 0.031 0.000 1.325 123 Q HN 0.322 nan 8.270 nan 0.000 0.473 124 V N 2.892 122.808 119.914 0.002 0.000 3.023 124 V HA 0.552 4.772 4.120 0.166 0.000 0.294 124 V C -1.921 174.178 176.094 0.009 0.000 1.324 124 V CA -0.471 61.813 62.300 -0.027 0.000 0.979 124 V CB 2.163 33.891 31.823 -0.158 0.000 1.093 124 V HN 0.608 nan 8.190 nan 0.000 0.434 125 I N 5.629 126.194 120.570 -0.009 0.000 2.436 125 I HA 0.887 5.156 4.170 0.166 0.000 0.289 125 I C 0.016 176.123 176.117 -0.017 0.000 1.010 125 I CA -0.454 60.852 61.300 0.011 0.000 1.098 125 I CB 1.882 39.893 38.000 0.018 0.000 1.266 125 I HN 0.893 nan 8.210 nan 0.000 0.434 126 A N 5.590 128.422 122.820 0.021 0.000 2.539 126 A HA 0.823 5.243 4.320 0.166 0.000 0.296 126 A C -1.440 176.185 177.584 0.068 0.000 1.073 126 A CA -0.514 51.531 52.037 0.013 0.000 0.700 126 A CB 2.030 21.025 19.000 -0.008 0.000 1.296 126 A HN 0.351 nan 8.150 nan 0.000 0.405 127 V N 2.494 122.488 119.914 0.133 0.000 2.350 127 V HA 0.406 4.626 4.120 0.166 0.000 0.285 127 V C -0.107 175.993 176.094 0.010 0.000 1.014 127 V CA -0.343 62.024 62.300 0.111 0.000 0.831 127 V CB 1.019 33.035 31.823 0.322 0.000 1.000 127 V HN 1.000 nan 8.190 nan 0.000 0.433 128 E N 4.161 124.254 120.200 -0.178 0.000 2.214 128 E HA 0.670 5.120 4.350 0.166 0.000 0.274 128 E C -1.584 174.640 176.600 -0.628 0.000 0.977 128 E CA -0.737 55.548 56.400 -0.192 0.000 0.827 128 E CB 1.778 31.452 29.700 -0.044 0.000 1.130 128 E HN 0.400 nan 8.360 nan 0.000 0.394 129 F N 1.578 121.444 119.950 -0.140 0.000 2.443 129 F HA 0.231 4.852 4.527 0.156 0.000 0.369 129 F C -0.406 175.377 175.800 -0.030 0.000 1.090 129 F CA -0.946 56.854 58.000 -0.333 0.000 1.129 129 F CB 1.274 40.009 39.000 -0.443 0.000 1.367 129 F HN 0.437 nan 8.300 nan 0.000 0.465 130 D N 1.694 122.094 120.400 -0.001 0.000 2.329 130 D HA 0.168 4.908 4.640 0.166 0.000 0.232 130 D C 0.984 177.422 176.300 0.230 0.000 1.088 130 D CA -0.011 54.017 54.000 0.047 0.000 0.835 130 D CB 1.509 42.145 40.800 -0.273 0.000 1.078 130 D HN 0.562 nan 8.370 nan 0.000 0.495 131 T N 0.786 115.582 114.554 0.404 0.000 3.040 131 T HA 0.184 4.634 4.350 0.166 0.000 0.250 131 T C 0.450 175.430 174.700 0.466 0.000 1.058 131 T CA -0.312 62.049 62.100 0.435 0.000 0.988 131 T CB -0.086 69.011 68.868 0.381 0.000 0.993 131 T HN 0.202 nan 8.240 nan 0.000 0.519 132 F N 3.172 123.276 119.950 0.256 0.000 2.477 132 F HA 0.517 5.144 4.527 0.167 0.000 0.335 132 F C -0.723 175.157 175.800 0.134 0.000 1.130 132 F CA -2.030 56.020 58.000 0.084 0.000 0.948 132 F CB 1.490 40.516 39.000 0.043 0.000 1.154 132 F HN 0.207 nan 8.300 nan 0.000 0.439 133 Y N 3.468 123.513 120.300 -0.425 0.000 2.738 133 Y HA 0.662 5.310 4.550 0.164 0.000 0.249 133 Y C 0.181 175.799 175.900 -0.471 0.000 1.153 133 Y CA -1.111 56.807 58.100 -0.304 0.000 1.165 133 Y CB -0.995 37.390 38.460 -0.125 0.000 1.235 133 Y HN 0.567 nan 8.280 nan 0.000 0.559 134 A N 1.890 124.094 122.820 -1.027 0.000 2.573 134 A HA 0.008 4.427 4.320 0.166 0.000 0.250 134 A C 1.146 178.514 177.584 -0.360 0.000 1.049 134 A CA 0.044 51.681 52.037 -0.665 0.000 0.767 134 A CB 0.388 19.024 19.000 -0.607 0.000 0.965 134 A HN 0.560 nan 8.150 nan 0.000 0.514 135 Q N 1.546 121.196 119.800 -0.251 0.000 2.437 135 Q HA -0.144 4.296 4.340 0.166 0.000 0.210 135 Q C 1.063 176.954 176.000 -0.182 0.000 0.972 135 Q CA 1.562 57.242 55.803 -0.205 0.000 0.903 135 Q CB -0.001 28.656 28.738 -0.135 0.000 0.967 135 Q HN 1.011 nan 8.270 nan 0.000 0.486 136 D N -1.204 119.105 120.400 -0.153 0.000 2.301 136 D HA -0.050 4.690 4.640 0.166 0.000 0.206 136 D C 1.538 177.779 176.300 -0.098 0.000 0.979 136 D CA 1.113 55.052 54.000 -0.102 0.000 0.874 136 D CB 0.073 40.835 40.800 -0.064 0.000 0.968 136 D HN 0.162 nan 8.370 nan 0.000 0.510 137 S N -0.320 115.310 115.700 -0.116 0.000 2.641 137 S HA 0.094 4.664 4.470 0.166 0.000 0.239 137 S C 0.987 175.408 174.600 -0.299 0.000 1.081 137 S CA -0.413 57.738 58.200 -0.081 0.000 0.904 137 S CB -0.425 62.815 63.200 0.067 0.000 0.803 137 S HN 0.076 nan 8.310 nan 0.000 0.510 138 N N 2.923 121.338 118.700 -0.474 0.000 3.301 138 N HA 0.154 4.993 4.740 0.166 0.000 0.289 138 N C 0.618 175.413 175.510 -1.192 0.000 1.343 138 N CA 0.479 52.827 53.050 -1.169 0.000 1.136 138 N CB 0.865 38.992 38.487 -0.600 0.000 1.402 138 N HN 0.625 nan 8.380 nan 0.000 0.516 139 T N -2.098 111.897 114.554 -0.931 0.000 2.849 139 T HA -0.159 4.291 4.350 0.166 0.000 0.270 139 T C 1.586 176.078 174.700 -0.346 0.000 1.066 139 T CA 0.764 62.593 62.100 -0.451 0.000 1.130 139 T CB -0.407 68.356 68.868 -0.175 0.000 0.864 139 T HN 0.664 nan 8.240 nan 0.000 0.481 140 W N 1.454 122.729 121.300 -0.042 0.000 2.678 140 W HA 0.405 5.167 4.660 0.169 0.000 0.256 140 W C -0.301 176.162 176.519 -0.094 0.000 1.280 140 W CA -0.699 56.604 57.345 -0.069 0.000 1.345 140 W CB -0.404 29.008 29.460 -0.081 0.000 1.118 140 W HN -0.057 nan 8.180 nan 0.000 0.629 141 D N 2.885 123.049 120.400 -0.394 0.000 2.313 141 D HA 0.163 4.903 4.640 0.166 0.000 0.247 141 D C -1.825 174.280 176.300 -0.326 0.000 1.094 141 D CA -1.721 52.134 54.000 -0.241 0.000 0.925 141 D CB 0.775 41.489 40.800 -0.143 0.000 1.188 141 D HN -0.113 nan 8.370 nan 0.000 0.430 142 P HA 0.080 nan 4.420 nan 0.000 0.274 142 P C -0.262 176.604 177.300 -0.723 0.000 1.246 142 P CA -0.470 62.226 63.100 -0.674 0.000 0.795 142 P CB 0.695 31.800 31.700 -0.990 0.000 1.006 143 N N 1.147 119.463 118.700 -0.640 0.000 3.245 143 N HA 0.169 5.009 4.740 0.166 0.000 0.296 143 N C -1.241 173.973 175.510 -0.492 0.000 1.254 143 N CA -0.211 52.646 53.050 -0.322 0.000 1.190 143 N CB -1.234 37.213 38.487 -0.067 0.000 1.460 143 N HN 0.311 nan 8.380 nan 0.000 0.538 144 Y N -2.438 117.376 120.300 -0.810 0.000 2.786 144 Y HA 0.383 5.033 4.550 0.166 0.000 0.365 144 Y C -3.199 172.270 175.900 -0.720 0.000 1.171 144 Y CA -2.211 55.224 58.100 -1.107 0.000 1.214 144 Y CB -0.115 38.114 38.460 -0.385 0.000 1.411 144 Y HN -0.048 nan 8.280 nan 0.000 0.485 145 P HA 0.173 nan 4.420 nan 0.000 0.269 145 P C -0.864 176.733 177.300 0.495 0.000 1.209 145 P CA 0.978 64.203 63.100 0.209 0.000 0.776 145 P CB 0.778 32.565 31.700 0.144 0.000 0.876 146 H N 0.453 119.804 119.070 0.467 0.000 3.014 146 H HA 0.493 5.150 4.556 0.168 0.000 0.337 146 H C -1.205 174.224 175.328 0.167 0.000 1.320 146 H CA -1.052 55.225 56.048 0.382 0.000 1.128 146 H CB 0.522 30.450 29.762 0.276 0.000 1.862 146 H HN 0.216 nan 8.280 nan 0.000 0.536 147 I N 0.995 121.593 120.570 0.045 0.000 2.359 147 I HA 0.544 4.814 4.170 0.166 0.000 0.294 147 I C 0.466 176.531 176.117 -0.087 0.000 0.987 147 I CA -0.370 60.714 61.300 -0.360 0.000 1.225 147 I CB 1.845 39.571 38.000 -0.456 0.000 1.366 147 I HN 0.771 nan 8.210 nan 0.000 0.466 148 G N 6.326 115.039 108.800 -0.144 0.000 2.612 148 G HA2 0.731 4.790 3.960 0.166 0.000 0.298 148 G HA3 0.731 4.790 3.960 0.166 0.000 0.298 148 G C -1.136 173.723 174.900 -0.069 0.000 1.336 148 G CA -0.523 44.573 45.100 -0.007 0.000 0.953 148 G HN 0.444 nan 8.290 nan 0.000 0.482 149 I N 1.562 122.096 120.570 -0.060 0.000 2.339 149 I HA 0.263 4.533 4.170 0.166 0.000 0.290 149 I C -1.037 175.021 176.117 -0.099 0.000 0.994 149 I CA -0.743 60.518 61.300 -0.065 0.000 1.191 149 I CB 1.843 39.792 38.000 -0.086 0.000 1.343 149 I HN 0.223 nan 8.210 nan 0.000 0.458 150 D N 6.515 126.895 120.400 -0.035 0.000 2.308 150 D HA 0.393 5.132 4.640 0.166 0.000 0.242 150 D C -0.584 175.726 176.300 0.016 0.000 1.059 150 D CA -0.172 53.821 54.000 -0.013 0.000 0.830 150 D CB 2.625 43.472 40.800 0.079 0.000 1.161 150 D HN 0.033 nan 8.370 nan 0.000 0.494 151 V N 3.966 123.873 119.914 -0.012 0.000 2.357 151 V HA 0.203 4.422 4.120 0.166 0.000 0.281 151 V C 0.183 176.311 176.094 0.056 0.000 1.015 151 V CA -0.834 61.485 62.300 0.032 0.000 0.827 151 V CB 0.694 32.535 31.823 0.030 0.000 1.018 151 V HN 0.547 nan 8.190 nan 0.000 0.432 152 N N 1.653 120.432 118.700 0.131 0.000 2.753 152 N HA -0.182 4.658 4.740 0.166 0.000 0.251 152 N C 0.072 175.666 175.510 0.140 0.000 1.097 152 N CA 1.639 54.795 53.050 0.177 0.000 0.786 152 N CB -0.687 37.852 38.487 0.087 0.000 1.137 152 N HN 0.786 nan 8.380 nan 0.000 0.566 153 S N -1.009 114.677 115.700 -0.023 0.000 2.537 153 S HA 0.505 5.075 4.470 0.166 0.000 0.271 153 S C 0.431 174.525 174.600 -0.845 0.000 1.148 153 S CA -0.702 57.190 58.200 -0.514 0.000 0.868 153 S CB 1.161 64.186 63.200 -0.293 0.000 1.115 153 S HN 0.027 nan 8.310 nan 0.000 0.461 154 I N 2.986 122.733 120.570 -1.371 0.000 2.830 154 I HA 0.249 4.519 4.170 0.166 0.000 0.263 154 I C 1.188 176.940 176.117 -0.610 0.000 1.230 154 I CA 0.797 61.449 61.300 -1.080 0.000 1.480 154 I CB -0.247 36.930 38.000 -1.372 0.000 1.095 154 I HN 0.622 nan 8.210 nan 0.000 0.455 155 R N 1.049 121.275 120.500 -0.456 0.000 2.248 155 R HA 0.222 4.662 4.340 0.166 0.000 0.337 155 R C -0.082 176.146 176.300 -0.119 0.000 1.106 155 R CA -0.118 55.897 56.100 -0.143 0.000 0.959 155 R CB 0.166 30.419 30.300 -0.079 0.000 1.075 155 R HN 0.205 nan 8.270 nan 0.000 0.480 156 S N 2.358 118.023 115.700 -0.058 0.000 2.558 156 S HA -0.077 4.492 4.470 0.166 0.000 0.291 156 S C 1.746 176.277 174.600 -0.114 0.000 1.306 156 S CA -0.247 57.907 58.200 -0.076 0.000 1.056 156 S CB 1.177 64.365 63.200 -0.020 0.000 0.836 156 S HN 0.609 nan 8.310 nan 0.000 0.504 157 V N -0.075 119.718 119.914 -0.203 0.000 2.970 157 V HA 0.221 4.440 4.120 0.166 0.000 0.260 157 V C 0.535 176.503 176.094 -0.210 0.000 1.100 157 V CA 1.268 63.409 62.300 -0.265 0.000 1.122 157 V CB -1.021 30.439 31.823 -0.604 0.000 0.721 157 V HN 0.782 nan 8.190 nan 0.000 0.483 158 K N 0.214 120.511 120.400 -0.171 0.000 2.589 158 K HA 0.542 4.962 4.320 0.166 0.000 0.265 158 K C -0.857 175.733 176.600 -0.016 0.000 0.935 158 K CA 0.242 56.490 56.287 -0.064 0.000 0.850 158 K CB 2.081 34.563 32.500 -0.029 0.000 1.372 158 K HN 0.396 nan 8.250 nan 0.000 0.420 159 T N -0.770 113.804 114.554 0.033 0.000 2.896 159 T HA 0.771 5.221 4.350 0.166 0.000 0.297 159 T C -0.718 174.070 174.700 0.147 0.000 1.108 159 T CA -0.523 61.631 62.100 0.091 0.000 1.004 159 T CB 1.431 70.328 68.868 0.048 0.000 1.159 159 T HN 0.724 nan 8.240 nan 0.000 0.499 160 V N -3.070 116.966 119.914 0.203 0.000 2.925 160 V HA 0.994 5.214 4.120 0.166 0.000 0.311 160 V C 0.011 176.280 176.094 0.291 0.000 1.104 160 V CA -1.102 61.325 62.300 0.211 0.000 0.954 160 V CB 0.759 32.694 31.823 0.186 0.000 1.022 160 V HN 1.420 nan 8.190 nan 0.000 0.427 161 K N 1.550 122.058 120.400 0.180 0.000 2.448 161 K HA 0.475 4.895 4.320 0.166 0.000 0.278 161 K C -0.966 175.837 176.600 0.337 0.000 1.009 161 K CA 0.428 56.779 56.287 0.107 0.000 0.995 161 K CB 0.439 32.817 32.500 -0.204 0.000 0.917 161 K HN 1.471 nan 8.250 nan 0.000 0.481 162 W N 1.606 122.952 121.300 0.076 0.000 3.033 162 W HA 0.482 5.244 4.660 0.170 0.000 0.336 162 W C -1.478 175.063 176.519 0.037 0.000 1.173 162 W CA -1.042 56.245 57.345 -0.098 0.000 1.185 162 W CB 1.762 31.110 29.460 -0.186 0.000 1.425 162 W HN 0.678 nan 8.180 nan 0.000 0.536 163 D N 4.180 124.266 120.400 -0.524 0.000 2.303 163 D HA 0.196 4.936 4.640 0.166 0.000 0.236 163 D C -0.514 175.223 176.300 -0.938 0.000 1.068 163 D CA -0.619 53.112 54.000 -0.450 0.000 0.830 163 D CB 1.772 42.548 40.800 -0.038 0.000 1.109 163 D HN 0.302 nan 8.370 nan 0.000 0.496 164 R N 2.681 122.711 120.500 -0.785 0.000 2.298 164 R HA 0.266 4.706 4.340 0.166 0.000 0.310 164 R C -0.446 175.658 176.300 -0.327 0.000 1.068 164 R CA -0.316 55.376 56.100 -0.681 0.000 0.957 164 R CB 0.620 30.699 30.300 -0.369 0.000 1.003 164 R HN 0.334 nan 8.270 nan 0.000 0.454 165 R N 3.432 123.798 120.500 -0.224 0.000 2.388 165 R HA 0.106 4.546 4.340 0.166 0.000 0.314 165 R C -1.205 175.044 176.300 -0.084 0.000 0.959 165 R CA -0.816 55.145 56.100 -0.232 0.000 0.851 165 R CB 1.483 31.469 30.300 -0.524 0.000 1.168 165 R HN 0.666 nan 8.270 nan 0.000 0.472 166 D N 1.119 121.482 120.400 -0.062 0.000 2.487 166 D HA 0.106 4.846 4.640 0.166 0.000 0.243 166 D C 1.255 177.554 176.300 -0.002 0.000 1.154 166 D CA 1.995 55.987 54.000 -0.013 0.000 0.876 166 D CB 0.595 41.385 40.800 -0.017 0.000 1.161 166 D HN 0.742 nan 8.370 nan 0.000 0.478 167 G N 2.748 111.568 108.800 0.033 0.000 2.189 167 G HA2 -0.274 3.786 3.960 0.166 0.000 0.267 167 G HA3 -0.274 3.786 3.960 0.166 0.000 0.267 167 G C 0.057 174.982 174.900 0.042 0.000 0.975 167 G CA 0.048 45.171 45.100 0.038 0.000 0.644 167 G HN 0.529 nan 8.290 nan 0.000 0.537 168 Q N 0.737 120.564 119.800 0.046 0.000 2.257 168 Q HA 0.584 5.024 4.340 0.166 0.000 0.255 168 Q C 0.077 176.162 176.000 0.142 0.000 0.920 168 Q CA -0.221 55.625 55.803 0.071 0.000 0.927 168 Q CB 1.677 30.407 28.738 -0.014 0.000 1.229 168 Q HN 0.260 nan 8.270 nan 0.000 0.433 169 S N 1.958 117.718 115.700 0.099 0.000 2.548 169 S HA 0.314 4.884 4.470 0.166 0.000 0.277 169 S C -0.118 174.456 174.600 -0.044 0.000 1.315 169 S CA -0.527 57.675 58.200 0.003 0.000 1.050 169 S CB 0.372 63.575 63.200 0.005 0.000 0.918 169 S HN 0.397 nan 8.310 nan 0.000 0.497 170 L N 4.300 125.289 121.223 -0.390 0.000 2.313 170 L HA 0.471 4.911 4.340 0.166 0.000 0.283 170 L C -0.553 176.019 176.870 -0.497 0.000 1.013 170 L CA -0.247 54.239 54.840 -0.590 0.000 0.816 170 L CB 1.027 42.516 42.059 -0.949 0.000 1.236 170 L HN 0.478 nan 8.230 nan 0.000 0.419 171 N N 3.907 122.417 118.700 -0.316 0.000 2.438 171 N HA 0.510 5.350 4.740 0.166 0.000 0.282 171 N C -1.298 174.031 175.510 -0.302 0.000 1.037 171 N CA -0.228 52.675 53.050 -0.245 0.000 0.942 171 N CB 2.181 40.593 38.487 -0.125 0.000 1.136 171 N HN 0.359 nan 8.380 nan 0.000 0.481 172 V N 2.719 122.358 119.914 -0.459 0.000 2.656 172 V HA 0.453 4.673 4.120 0.166 0.000 0.307 172 V C -0.529 175.293 176.094 -0.454 0.000 1.051 172 V CA -0.879 61.109 62.300 -0.520 0.000 0.893 172 V CB 2.137 33.402 31.823 -0.931 0.000 0.999 172 V HN 0.419 nan 8.190 nan 0.000 0.426 173 L N 5.471 126.577 121.223 -0.195 0.000 2.349 173 L HA 0.763 5.203 4.340 0.166 0.000 0.278 173 L C -0.828 176.054 176.870 0.020 0.000 0.996 173 L CA -0.099 54.694 54.840 -0.077 0.000 0.825 173 L CB 1.806 43.844 42.059 -0.035 0.000 1.243 173 L HN 0.460 nan 8.230 nan 0.000 0.412 174 V N 3.904 123.878 119.914 0.099 0.000 2.409 174 V HA 0.753 4.973 4.120 0.166 0.000 0.291 174 V C 0.051 176.263 176.094 0.198 0.000 1.020 174 V CA -0.165 62.264 62.300 0.215 0.000 0.848 174 V CB 1.765 33.812 31.823 0.373 0.000 0.990 174 V HN 0.895 nan 8.190 nan 0.000 0.430 175 T N 1.701 116.324 114.554 0.113 0.000 2.906 175 T HA 0.796 5.246 4.350 0.166 0.000 0.295 175 T C -1.207 173.420 174.700 -0.122 0.000 1.061 175 T CA -0.648 61.433 62.100 -0.033 0.000 1.000 175 T CB 2.204 71.035 68.868 -0.061 0.000 1.103 175 T HN 0.390 nan 8.240 nan 0.000 0.486 176 F N 2.487 122.074 119.950 -0.605 0.000 2.539 176 F HA 0.589 5.219 4.527 0.171 0.000 0.318 176 F C -1.003 174.555 175.800 -0.405 0.000 1.135 176 F CA -1.124 56.520 58.000 -0.595 0.000 0.915 176 F CB 1.830 40.175 39.000 -1.092 0.000 1.176 176 F HN 0.725 nan 8.300 nan 0.000 0.440 177 N N 8.177 126.278 118.700 -0.998 0.000 2.476 177 N HA 0.342 5.182 4.740 0.166 0.000 0.257 177 N C -2.128 172.772 175.510 -1.017 0.000 0.970 177 N CA -2.369 50.242 53.050 -0.732 0.000 0.938 177 N CB 2.262 40.494 38.487 -0.426 0.000 1.144 177 N HN 0.352 nan 8.380 nan 0.000 0.500 178 P HA -0.059 nan 4.420 nan 0.000 0.222 178 P C 0.851 177.994 177.300 -0.262 0.000 1.147 178 P CA 0.808 63.654 63.100 -0.423 0.000 0.790 178 P CB 0.572 32.221 31.700 -0.084 0.000 0.780 179 S N -0.061 115.492 115.700 -0.246 0.000 2.371 179 S HA -0.071 4.499 4.470 0.166 0.000 0.224 179 S C 1.959 176.461 174.600 -0.162 0.000 1.029 179 S CA 2.064 60.167 58.200 -0.161 0.000 0.978 179 S CB -0.935 62.183 63.200 -0.135 0.000 0.833 179 S HN 0.448 nan 8.310 nan 0.000 0.466 180 T N -1.604 112.819 114.554 -0.217 0.000 3.022 180 T HA 0.292 4.742 4.350 0.166 0.000 0.250 180 T C 0.612 175.198 174.700 -0.190 0.000 1.060 180 T CA -0.196 61.798 62.100 -0.177 0.000 1.013 180 T CB -0.100 68.668 68.868 -0.165 0.000 0.982 180 T HN 0.285 nan 8.240 nan 0.000 0.508 181 R N 0.621 120.937 120.500 -0.307 0.000 3.770 181 R HA -0.105 4.335 4.340 0.166 0.000 0.305 181 R C -1.209 175.034 176.300 -0.095 0.000 1.184 181 R CA 0.427 56.398 56.100 -0.216 0.000 0.823 181 R CB -2.260 28.041 30.300 0.001 0.000 1.285 181 R HN 0.406 nan 8.270 nan 0.000 0.499 182 N N 0.986 119.540 118.700 -0.242 0.000 2.455 182 N HA 0.254 5.094 4.740 0.166 0.000 0.280 182 N C -0.685 174.845 175.510 0.033 0.000 1.055 182 N CA -0.465 52.543 53.050 -0.071 0.000 0.961 182 N CB 1.157 39.589 38.487 -0.091 0.000 1.121 182 N HN 0.078 nan 8.380 nan 0.000 0.476 183 L N 2.931 124.295 121.223 0.235 0.000 2.262 183 L HA 0.423 4.863 4.340 0.166 0.000 0.288 183 L C -0.829 176.157 176.870 0.193 0.000 1.035 183 L CA -0.297 54.730 54.840 0.311 0.000 0.820 183 L CB 0.297 42.583 42.059 0.379 0.000 1.204 183 L HN 0.404 nan 8.230 nan 0.000 0.424 184 D N 4.253 124.729 120.400 0.127 0.000 2.185 184 D HA 0.501 5.241 4.640 0.166 0.000 0.247 184 D C -0.863 175.512 176.300 0.125 0.000 1.027 184 D CA -0.137 53.924 54.000 0.102 0.000 0.861 184 D CB 2.640 43.466 40.800 0.044 0.000 1.202 184 D HN 0.253 nan 8.370 nan 0.000 0.453 185 V N 1.860 121.847 119.914 0.122 0.000 2.531 185 V HA 0.396 4.616 4.120 0.166 0.000 0.301 185 V C -0.215 175.942 176.094 0.105 0.000 1.034 185 V CA -0.750 61.629 62.300 0.132 0.000 0.865 185 V CB 2.174 34.082 31.823 0.142 0.000 0.995 185 V HN 0.284 nan 8.190 nan 0.000 0.424 186 V N 3.716 123.681 119.914 0.085 0.000 2.525 186 V HA 0.880 5.099 4.120 0.166 0.000 0.299 186 V C 0.016 176.146 176.094 0.060 0.000 1.034 186 V CA -0.410 61.934 62.300 0.073 0.000 0.863 186 V CB 1.779 33.624 31.823 0.036 0.000 0.999 186 V HN 1.018 nan 8.190 nan 0.000 0.423 187 A N 3.515 126.406 122.820 0.118 0.000 2.386 187 A HA 1.004 5.424 4.320 0.166 0.000 0.311 187 A C -0.165 177.490 177.584 0.118 0.000 1.068 187 A CA -0.426 51.661 52.037 0.083 0.000 0.743 187 A CB 1.946 21.032 19.000 0.142 0.000 1.258 187 A HN 0.982 nan 8.150 nan 0.000 0.429 188 T N -0.957 113.586 114.554 -0.018 0.000 2.916 188 T HA 0.692 5.142 4.350 0.166 0.000 0.305 188 T C -0.840 173.811 174.700 -0.082 0.000 1.119 188 T CA -0.455 61.647 62.100 0.004 0.000 1.008 188 T CB 0.785 69.659 68.868 0.010 0.000 1.129 188 T HN 0.444 nan 8.240 nan 0.000 0.480 189 Y N 0.776 121.156 120.300 0.133 0.000 2.458 189 Y HA 0.410 5.061 4.550 0.167 0.000 0.322 189 Y C 2.271 178.195 175.900 0.040 0.000 1.259 189 Y CA -0.383 57.769 58.100 0.086 0.000 1.302 189 Y CB 1.606 40.136 38.460 0.117 0.000 1.314 189 Y HN 0.901 nan 8.280 nan 0.000 0.509 190 S N -0.972 114.861 115.700 0.222 0.000 2.500 190 S HA -0.175 4.394 4.470 0.166 0.000 0.239 190 S C 0.845 175.496 174.600 0.085 0.000 0.989 190 S CA 1.356 59.623 58.200 0.112 0.000 0.951 190 S CB -0.400 62.850 63.200 0.084 0.000 0.759 190 S HN 0.806 nan 8.310 nan 0.000 0.523 191 D N -0.033 120.428 120.400 0.101 0.000 2.328 191 D HA 0.257 4.997 4.640 0.166 0.000 0.221 191 D C 1.377 177.709 176.300 0.054 0.000 1.072 191 D CA 0.532 54.567 54.000 0.058 0.000 0.850 191 D CB -0.441 40.382 40.800 0.037 0.000 0.922 191 D HN 0.556 nan 8.370 nan 0.000 0.516 192 G N -0.187 108.656 108.800 0.070 0.000 2.194 192 G HA2 -0.257 3.802 3.960 0.166 0.000 0.236 192 G HA3 -0.257 3.802 3.960 0.166 0.000 0.236 192 G C 0.411 175.330 174.900 0.032 0.000 0.987 192 G CA 0.173 45.297 45.100 0.041 0.000 0.635 192 G HN 0.421 nan 8.290 nan 0.000 0.520 193 T N 1.630 116.227 114.554 0.071 0.000 2.867 193 T HA 0.421 4.870 4.350 0.166 0.000 0.297 193 T C 0.467 175.131 174.700 -0.060 0.000 0.989 193 T CA 0.662 62.770 62.100 0.013 0.000 1.159 193 T CB 1.140 70.091 68.868 0.137 0.000 0.928 193 T HN 0.637 nan 8.240 nan 0.000 0.538 194 R N 2.383 122.740 120.500 -0.239 0.000 2.740 194 R HA 0.514 4.953 4.340 0.166 0.000 0.282 194 R C -1.702 174.325 176.300 -0.454 0.000 0.969 194 R CA -0.746 55.224 56.100 -0.217 0.000 0.918 194 R CB 1.152 31.403 30.300 -0.083 0.000 1.175 194 R HN 0.597 nan 8.270 nan 0.000 0.464 195 Y N 0.980 121.341 120.300 0.101 0.000 2.425 195 Y HA 0.404 5.055 4.550 0.169 0.000 0.344 195 Y C -0.553 175.392 175.900 0.075 0.000 0.969 195 Y CA -0.799 57.370 58.100 0.115 0.000 1.052 195 Y CB 2.538 41.102 38.460 0.173 0.000 1.215 195 Y HN 0.496 nan 8.280 nan 0.000 0.451 196 E N 1.821 122.137 120.200 0.194 0.000 2.292 196 E HA 0.699 5.149 4.350 0.166 0.000 0.272 196 E C -1.714 174.960 176.600 0.124 0.000 0.881 196 E CA -1.042 55.435 56.400 0.129 0.000 0.754 196 E CB 3.429 33.177 29.700 0.079 0.000 1.201 196 E HN 0.346 nan 8.360 nan 0.000 0.425 197 V N 1.379 121.359 119.914 0.110 0.000 2.969 197 V HA 0.672 4.892 4.120 0.166 0.000 0.304 197 V C -1.636 174.527 176.094 0.115 0.000 1.192 197 V CA -0.251 62.113 62.300 0.107 0.000 0.962 197 V CB 2.223 34.104 31.823 0.096 0.000 1.045 197 V HN 0.664 nan 8.190 nan 0.000 0.428 198 S N 5.058 120.835 115.700 0.128 0.000 2.569 198 S HA 0.847 5.417 4.470 0.166 0.000 0.280 198 S C -1.868 172.872 174.600 0.233 0.000 1.111 198 S CA -0.408 57.882 58.200 0.149 0.000 0.887 198 S CB 1.842 65.098 63.200 0.094 0.000 1.095 198 S HN 1.132 nan 8.310 nan 0.000 0.476 199 Y N 1.456 121.800 120.300 0.073 0.000 2.479 199 Y HA 0.447 5.097 4.550 0.167 0.000 0.338 199 Y C -0.920 175.032 175.900 0.086 0.000 1.055 199 Y CA -0.547 57.596 58.100 0.071 0.000 1.023 199 Y CB 1.518 40.024 38.460 0.076 0.000 1.287 199 Y HN 0.748 nan 8.280 nan 0.000 0.447 200 E N 5.010 124.905 120.200 -0.508 0.000 2.167 200 E HA 0.530 4.980 4.350 0.166 0.000 0.284 200 E C -1.894 174.437 176.600 -0.448 0.000 1.016 200 E CA -0.485 55.714 56.400 -0.336 0.000 0.817 200 E CB 1.499 31.038 29.700 -0.268 0.000 1.080 200 E HN 0.503 nan 8.360 nan 0.000 0.397 201 V N 4.599 124.480 119.914 -0.055 0.000 2.851 201 V HA 0.194 4.414 4.120 0.166 0.000 0.307 201 V C -1.502 174.656 176.094 0.107 0.000 1.129 201 V CA -0.876 61.442 62.300 0.029 0.000 0.932 201 V CB 2.115 34.054 31.823 0.193 0.000 1.024 201 V HN 0.755 nan 8.190 nan 0.000 0.426 202 D N 4.645 125.060 120.400 0.025 0.000 2.411 202 D HA 0.167 4.907 4.640 0.166 0.000 0.225 202 D C 1.239 177.480 176.300 -0.097 0.000 1.156 202 D CA 0.310 54.308 54.000 -0.004 0.000 0.874 202 D CB 1.797 42.560 40.800 -0.061 0.000 1.034 202 D HN 0.646 nan 8.370 nan 0.000 0.502 203 V N 3.100 122.919 119.914 -0.158 0.000 2.688 203 V HA -0.205 4.015 4.120 0.166 0.000 0.256 203 V C 2.000 177.894 176.094 -0.335 0.000 1.084 203 V CA 1.102 63.258 62.300 -0.239 0.000 1.103 203 V CB -0.631 30.991 31.823 -0.335 0.000 0.688 203 V HN 0.390 nan 8.190 nan 0.000 0.480 204 R N 1.888 122.043 120.500 -0.574 0.000 2.152 204 R HA -0.051 4.388 4.340 0.166 0.000 0.232 204 R C 2.382 178.316 176.300 -0.610 0.000 1.117 204 R CA 1.526 56.933 56.100 -1.154 0.000 0.981 204 R CB -0.462 29.051 30.300 -1.311 0.000 0.870 204 R HN 0.809 nan 8.270 nan 0.000 0.451 205 S N -1.002 114.516 115.700 -0.304 0.000 2.575 205 S HA 0.094 4.663 4.470 0.166 0.000 0.215 205 S C 1.514 176.083 174.600 -0.052 0.000 0.966 205 S CA -0.131 57.985 58.200 -0.140 0.000 0.911 205 S CB 0.629 63.771 63.200 -0.096 0.000 0.780 205 S HN 0.014 nan 8.310 nan 0.000 0.514 206 V N 0.327 120.212 119.914 -0.049 0.000 3.219 206 V HA 0.445 4.665 4.120 0.166 0.000 0.240 206 V C 0.405 176.533 176.094 0.057 0.000 1.222 206 V CA 0.328 62.635 62.300 0.011 0.000 1.181 206 V CB 0.012 31.840 31.823 0.007 0.000 0.941 206 V HN 0.382 nan 8.190 nan 0.000 0.471 207 L N 1.658 122.936 121.223 0.092 0.000 2.323 207 L HA 0.531 4.971 4.340 0.166 0.000 0.265 207 L C -2.500 174.619 176.870 0.415 0.000 1.012 207 L CA -1.918 53.034 54.840 0.186 0.000 0.820 207 L CB 2.384 44.529 42.059 0.144 0.000 1.334 207 L HN 0.018 nan 8.230 nan 0.000 0.427 208 P HA 0.104 nan 4.420 nan 0.000 0.274 208 P C -0.208 177.197 177.300 0.176 0.000 1.256 208 P CA -0.286 62.988 63.100 0.290 0.000 0.795 208 P CB 0.900 32.690 31.700 0.149 0.000 1.038 209 E N -0.202 119.792 120.200 -0.344 0.000 2.085 209 E HA -0.156 4.294 4.350 0.166 0.000 0.194 209 E C -0.071 176.333 176.600 -0.327 0.000 0.994 209 E CA 1.522 57.431 56.400 -0.818 0.000 0.801 209 E CB -0.139 29.112 29.700 -0.748 0.000 0.743 209 E HN 0.480 nan 8.360 nan 0.000 0.453 210 W N 0.553 121.791 121.300 -0.103 0.000 2.573 210 W HA 0.400 5.155 4.660 0.158 0.000 0.326 210 W C -0.228 176.276 176.519 -0.024 0.000 1.049 210 W CA -0.748 56.567 57.345 -0.049 0.000 1.220 210 W CB 1.302 30.685 29.460 -0.128 0.000 1.373 210 W HN -0.226 nan 8.180 nan 0.000 0.507 211 V N 0.088 120.122 119.914 0.201 0.000 3.165 211 V HA 0.703 4.922 4.120 0.166 0.000 0.309 211 V C -0.750 175.366 176.094 0.036 0.000 1.267 211 V CA -1.844 60.504 62.300 0.080 0.000 1.067 211 V CB 2.184 34.014 31.823 0.012 0.000 1.082 211 V HN 0.567 nan 8.190 nan 0.000 0.451 212 R N 0.038 120.496 120.500 -0.070 0.000 2.803 212 R HA 0.869 5.309 4.340 0.166 0.000 0.276 212 R C -1.223 174.897 176.300 -0.300 0.000 0.978 212 R CA -0.587 55.441 56.100 -0.119 0.000 0.939 212 R CB 2.323 32.554 30.300 -0.114 0.000 1.179 212 R HN 1.015 nan 8.270 nan 0.000 0.472 213 V N -1.338 118.403 119.914 -0.289 0.000 2.769 213 V HA 1.019 5.239 4.120 0.166 0.000 0.312 213 V C 0.005 175.861 176.094 -0.398 0.000 1.061 213 V CA -0.358 61.664 62.300 -0.463 0.000 0.931 213 V CB 1.648 33.270 31.823 -0.335 0.000 1.010 213 V HN 0.962 nan 8.190 nan 0.000 0.433 214 G N 1.737 110.012 108.800 -0.874 0.000 2.428 214 G HA2 0.646 4.705 3.960 0.166 0.000 0.305 214 G HA3 0.646 4.705 3.960 0.166 0.000 0.305 214 G C -2.085 172.251 174.900 -0.940 0.000 1.260 214 G CA -0.656 44.007 45.100 -0.729 0.000 0.853 214 G HN 0.711 nan 8.290 nan 0.000 0.480 215 F N -0.146 119.664 119.950 -0.233 0.000 2.588 215 F HA 0.846 5.434 4.527 0.100 0.000 0.314 215 F C 0.418 176.264 175.800 0.077 0.000 1.069 215 F CA -0.745 57.211 58.000 -0.073 0.000 0.931 215 F CB 2.671 41.464 39.000 -0.345 0.000 1.260 215 F HN 0.541 nan 8.300 nan 0.000 0.465 216 S N 0.912 116.678 115.700 0.109 0.000 2.564 216 S HA 0.949 5.519 4.470 0.166 0.000 0.274 216 S C -1.462 173.044 174.600 -0.156 0.000 1.124 216 S CA -0.246 57.883 58.200 -0.119 0.000 0.869 216 S CB 1.588 64.516 63.200 -0.454 0.000 1.105 216 S HN 1.121 nan 8.310 nan 0.000 0.472 217 A N 1.497 124.185 122.820 -0.220 0.000 2.612 217 A HA 0.994 5.413 4.320 0.166 0.000 0.293 217 A C -1.001 176.370 177.584 -0.354 0.000 1.075 217 A CA -0.149 51.660 52.037 -0.380 0.000 0.680 217 A CB 1.057 19.716 19.000 -0.568 0.000 1.279 217 A HN 1.818 nan 8.150 nan 0.000 0.411 218 A N -0.120 122.454 122.820 -0.410 0.000 2.610 218 A HA 0.898 5.317 4.320 0.166 0.000 0.291 218 A C -0.741 176.796 177.584 -0.079 0.000 1.086 218 A CA -0.201 51.721 52.037 -0.191 0.000 0.677 218 A CB 1.282 20.218 19.000 -0.106 0.000 1.278 218 A HN 1.603 nan 8.150 nan 0.000 0.414 219 S N -0.671 115.040 115.700 0.017 0.000 2.575 219 S HA 0.675 5.245 4.470 0.166 0.000 0.278 219 S C 0.504 175.120 174.600 0.027 0.000 1.139 219 S CA -0.001 58.251 58.200 0.087 0.000 0.954 219 S CB 1.732 65.051 63.200 0.198 0.000 1.054 219 S HN 1.464 nan 8.310 nan 0.000 0.483 220 G N 1.090 109.873 108.800 -0.028 0.000 3.380 220 G HA2 0.221 4.281 3.960 0.166 0.000 0.188 220 G HA3 0.221 4.281 3.960 0.166 0.000 0.188 220 G C 0.742 175.630 174.900 -0.020 0.000 1.892 220 G CA -0.019 45.054 45.100 -0.045 0.000 0.912 220 G HN 0.673 nan 8.290 nan 0.000 0.609 221 E N -0.518 119.639 120.200 -0.071 0.000 2.152 221 E HA -0.004 4.446 4.350 0.166 0.000 0.192 221 E C 0.553 177.171 176.600 0.030 0.000 0.983 221 E CA 0.607 56.999 56.400 -0.014 0.000 0.818 221 E CB 0.114 29.788 29.700 -0.044 0.000 0.758 221 E HN 0.305 nan 8.360 nan 0.000 0.467 222 Q N -0.625 119.090 119.800 -0.143 0.000 2.215 222 Q HA 0.361 4.801 4.340 0.166 0.000 0.256 222 Q C -1.252 174.698 176.000 -0.083 0.000 0.972 222 Q CA -0.486 55.181 55.803 -0.227 0.000 0.889 222 Q CB 1.387 29.917 28.738 -0.346 0.000 1.281 222 Q HN 0.190 nan 8.270 nan 0.000 0.456 223 Y N -2.121 118.155 120.300 -0.040 0.000 2.655 223 Y HA 0.733 5.381 4.550 0.163 0.000 0.336 223 Y C -1.126 174.779 175.900 0.008 0.000 1.154 223 Y CA -1.282 56.820 58.100 0.004 0.000 1.055 223 Y CB 1.345 39.810 38.460 0.007 0.000 1.295 223 Y HN 0.604 nan 8.280 nan 0.000 0.465 224 Q N -0.700 119.210 119.800 0.183 0.000 2.721 224 Q HA 0.472 4.912 4.340 0.166 0.000 0.282 224 Q C -1.610 174.346 176.000 -0.074 0.000 0.932 224 Q CA -0.978 54.835 55.803 0.016 0.000 0.816 224 Q CB 1.860 30.533 28.738 -0.110 0.000 1.506 224 Q HN 0.899 nan 8.270 nan 0.000 0.399 225 T N -0.924 113.590 114.554 -0.067 0.000 2.899 225 T HA 0.451 4.900 4.350 0.166 0.000 0.295 225 T C -0.597 173.976 174.700 -0.212 0.000 1.033 225 T CA -0.192 61.890 62.100 -0.031 0.000 1.084 225 T CB 0.331 69.218 68.868 0.032 0.000 0.979 225 T HN 0.618 nan 8.240 nan 0.000 0.532 226 H N 0.219 119.336 119.070 0.077 0.000 2.791 226 H HA 0.401 5.065 4.556 0.180 0.000 0.272 226 H C -0.501 174.848 175.328 0.035 0.000 1.188 226 H CA -0.563 55.523 56.048 0.063 0.000 1.436 226 H CB 0.762 30.529 29.762 0.008 0.000 1.467 226 H HN 0.660 nan 8.280 nan 0.000 0.500 227 T N 3.673 118.321 114.554 0.157 0.000 2.753 227 T HA 0.184 4.634 4.350 0.166 0.000 0.297 227 T C -0.063 174.702 174.700 0.109 0.000 0.981 227 T CA -0.648 61.516 62.100 0.107 0.000 0.956 227 T CB 0.598 69.532 68.868 0.111 0.000 0.936 227 T HN 0.207 nan 8.240 nan 0.000 0.463 228 L N 4.008 125.211 121.223 -0.032 0.000 2.278 228 L HA 0.360 4.800 4.340 0.166 0.000 0.287 228 L C 0.956 177.879 176.870 0.088 0.000 1.072 228 L CA 0.337 55.116 54.840 -0.102 0.000 0.819 228 L CB 0.368 42.127 42.059 -0.499 0.000 1.176 228 L HN 0.625 nan 8.230 nan 0.000 0.435 229 E N 1.908 122.245 120.200 0.228 0.000 2.251 229 E HA 0.135 4.585 4.350 0.166 0.000 0.194 229 E C -0.154 176.685 176.600 0.397 0.000 0.964 229 E CA 0.597 57.178 56.400 0.301 0.000 0.868 229 E CB 0.353 30.169 29.700 0.194 0.000 0.828 229 E HN 0.729 nan 8.360 nan 0.000 0.481 230 S N -0.772 115.179 115.700 0.418 0.000 2.565 230 S HA 0.535 5.105 4.470 0.166 0.000 0.269 230 S C -2.090 172.834 174.600 0.540 0.000 1.153 230 S CA -1.072 57.334 58.200 0.343 0.000 0.835 230 S CB 1.719 65.046 63.200 0.212 0.000 1.122 230 S HN 0.215 nan 8.310 nan 0.000 0.462 231 W N 1.998 123.468 121.300 0.283 0.000 3.800 231 W HA 0.644 5.423 4.660 0.199 0.000 0.299 231 W C -1.628 175.141 176.519 0.416 0.000 1.231 231 W CA -0.124 57.479 57.345 0.430 0.000 1.232 231 W CB 1.325 31.116 29.460 0.552 0.000 1.291 231 W HN 1.327 nan 8.180 nan 0.000 0.514 232 S N 4.835 120.723 115.700 0.312 0.000 2.548 232 S HA 0.887 5.457 4.470 0.166 0.000 0.286 232 S C -1.638 172.826 174.600 -0.228 0.000 1.098 232 S CA -0.611 57.541 58.200 -0.079 0.000 0.930 232 S CB 2.514 65.708 63.200 -0.009 0.000 1.070 232 S HN 0.718 nan 8.310 nan 0.000 0.480 233 F N 1.077 120.518 119.950 -0.849 0.000 2.608 233 F HA 0.727 5.368 4.527 0.190 0.000 0.309 233 F C -0.798 174.602 175.800 -0.668 0.000 1.103 233 F CA 0.006 57.543 58.000 -0.772 0.000 0.954 233 F CB 2.249 40.525 39.000 -1.206 0.000 1.267 233 F HN 0.875 nan 8.300 nan 0.000 0.444 234 T N 3.413 117.389 114.554 -0.964 0.000 2.956 234 T HA 0.636 5.086 4.350 0.166 0.000 0.312 234 T C -1.892 172.425 174.700 -0.639 0.000 1.151 234 T CA -0.400 61.353 62.100 -0.579 0.000 1.024 234 T CB 1.402 70.083 68.868 -0.313 0.000 1.140 234 T HN 0.821 nan 8.240 nan 0.000 0.473 235 S N 2.192 117.739 115.700 -0.254 0.000 2.546 235 S HA 0.821 5.391 4.470 0.166 0.000 0.272 235 S C -1.160 173.458 174.600 0.030 0.000 1.140 235 S CA -0.318 57.855 58.200 -0.044 0.000 0.920 235 S CB 1.531 64.826 63.200 0.159 0.000 1.083 235 S HN 1.171 nan 8.310 nan 0.000 0.476 236 T N 2.215 116.795 114.554 0.044 0.000 3.032 236 T HA 0.515 4.964 4.350 0.166 0.000 0.312 236 T C -0.757 173.961 174.700 0.030 0.000 1.078 236 T CA -0.780 61.337 62.100 0.028 0.000 1.028 236 T CB 0.592 69.461 68.868 0.001 0.000 1.091 236 T HN 0.550 nan 8.240 nan 0.000 0.457 237 L N 3.343 124.569 121.223 0.005 0.000 2.410 237 L HA 0.491 4.931 4.340 0.166 0.000 0.273 237 L C -0.266 176.599 176.870 -0.009 0.000 1.152 237 L CA -0.449 54.380 54.840 -0.018 0.000 0.855 237 L CB 0.432 42.437 42.059 -0.090 0.000 1.129 237 L HN 0.533 nan 8.230 nan 0.000 0.463 238 L N 2.255 123.478 121.223 0.000 0.000 2.370 238 L HA 0.429 4.869 4.340 0.166 0.000 0.266 238 L C -0.487 176.381 176.870 -0.003 0.000 1.002 238 L CA -0.922 53.913 54.840 -0.007 0.000 0.818 238 L CB 1.941 43.989 42.059 -0.018 0.000 1.325 238 L HN 0.281 nan 8.230 nan 0.000 0.418 239 Y N -0.027 120.269 120.300 -0.007 0.000 2.377 239 Y HA 0.486 5.136 4.550 0.166 0.000 0.330 239 Y C 0.818 176.713 175.900 -0.008 0.000 1.108 239 Y CA -0.764 57.335 58.100 -0.002 0.000 1.308 239 Y CB 1.037 39.495 38.460 -0.002 0.000 1.216 239 Y HN 0.775 nan 8.280 nan 0.000 0.518 240 T N 0.000 114.553 114.554 -0.001 0.000 3.816 240 T HA 0.000 4.450 4.350 0.166 0.000 0.228 240 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 240 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658