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 1du4_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.697 176.600 0.162 0.000 1.382 1 E CA 0.000 56.474 56.400 0.122 0.000 0.976 1 E CB 0.000 29.789 29.700 0.148 0.000 0.812 2 V N 1.822 121.850 119.914 0.191 0.000 2.834 2 V HA 0.759 4.879 4.120 0.000 0.000 0.313 2 V C 0.530 176.685 176.094 0.101 0.000 1.060 2 V CA -0.182 62.233 62.300 0.190 0.000 0.989 2 V CB 1.663 33.636 31.823 0.251 0.000 1.041 2 V HN 0.361 nan 8.190 nan 0.000 0.459 3 S N 1.853 117.587 115.700 0.056 0.000 2.600 3 S HA 0.172 4.642 4.470 0.000 0.000 0.265 3 S C 0.900 175.507 174.600 0.011 0.000 1.325 3 S CA 0.644 58.856 58.200 0.020 0.000 1.002 3 S CB 1.186 64.392 63.200 0.011 0.000 0.921 3 S HN 0.989 nan 8.310 nan 0.000 0.554 4 Q N 0.627 120.424 119.800 -0.006 0.000 2.124 4 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 4 Q C 1.501 177.512 176.000 0.018 0.000 0.977 4 Q CA 2.347 58.151 55.803 0.002 0.000 0.850 4 Q CB -0.597 28.120 28.738 -0.035 0.000 0.901 4 Q HN 0.939 nan 8.270 nan 0.000 0.429 5 D N -1.260 119.123 120.400 -0.028 0.000 2.149 5 D HA -0.117 4.523 4.640 0.000 0.000 0.201 5 D C 1.575 177.795 176.300 -0.133 0.000 0.972 5 D CA 0.519 54.484 54.000 -0.058 0.000 0.835 5 D CB -0.062 40.712 40.800 -0.043 0.000 0.966 5 D HN 0.300 nan 8.370 nan 0.000 0.476 6 L N -0.272 120.836 121.223 -0.190 0.000 2.027 6 L HA 0.013 4.353 4.340 0.000 0.000 0.206 6 L C 1.985 178.436 176.870 -0.699 0.000 1.074 6 L CA 1.427 55.979 54.840 -0.481 0.000 0.745 6 L CB -1.143 40.605 42.059 -0.518 0.000 0.898 6 L HN 0.113 nan 8.230 nan 0.000 0.433 7 F N 0.719 120.379 119.950 -0.482 0.000 2.065 7 F HA -0.337 4.190 4.527 -0.000 0.000 0.298 7 F C 2.326 177.964 175.800 -0.271 0.000 1.112 7 F CA 2.157 59.990 58.000 -0.278 0.000 1.212 7 F CB -0.407 38.539 39.000 -0.091 0.000 0.975 7 F HN 0.272 nan 8.300 nan 0.000 0.476 8 N N 0.360 119.009 118.700 -0.085 0.000 2.149 8 N HA -0.199 4.541 4.740 0.000 0.000 0.188 8 N C 1.784 177.053 175.510 -0.401 0.000 1.019 8 N CA 1.635 54.559 53.050 -0.209 0.000 0.857 8 N CB -0.581 37.842 38.487 -0.107 0.000 0.997 8 N HN 0.567 nan 8.380 nan 0.000 0.426 9 Q N -0.542 119.042 119.800 -0.360 0.000 2.079 9 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 9 Q C 1.591 177.424 176.000 -0.279 0.000 0.974 9 Q CA 0.829 56.406 55.803 -0.378 0.000 0.840 9 Q CB -0.149 28.527 28.738 -0.103 0.000 0.898 9 Q HN 0.284 nan 8.270 nan 0.000 0.430 10 F N 1.343 121.087 119.950 -0.345 0.000 2.102 10 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 10 F C 2.142 177.459 175.800 -0.805 0.000 1.105 10 F CA 1.197 59.051 58.000 -0.243 0.000 1.239 10 F CB -1.181 37.797 39.000 -0.038 0.000 0.991 10 F HN 0.158 nan 8.300 nan 0.000 0.474 11 N N 0.454 118.442 118.700 -1.186 0.000 2.120 11 N HA -0.178 4.562 4.740 0.000 0.000 0.188 11 N C 1.784 176.847 175.510 -0.744 0.000 1.024 11 N CA 0.880 53.144 53.050 -1.311 0.000 0.852 11 N CB -0.253 37.559 38.487 -1.125 0.000 1.003 11 N HN 0.174 nan 8.380 nan 0.000 0.424 12 L N -0.620 120.205 121.223 -0.664 0.000 2.072 12 L HA 0.094 4.434 4.340 0.000 0.000 0.205 12 L C 1.285 177.848 176.870 -0.512 0.000 1.079 12 L CA 1.555 56.016 54.840 -0.632 0.000 0.752 12 L CB -0.724 40.889 42.059 -0.744 0.000 0.906 12 L HN 0.115 nan 8.230 nan 0.000 0.436 13 F N -0.102 119.730 119.950 -0.196 0.000 2.502 13 F HA 0.080 4.607 4.527 0.000 0.000 0.298 13 F C 2.428 178.132 175.800 -0.160 0.000 1.111 13 F CA 0.624 58.591 58.000 -0.055 0.000 1.445 13 F CB -1.457 37.419 39.000 -0.208 0.000 1.081 13 F HN 0.179 nan 8.300 nan 0.000 0.558 14 A N 0.026 122.610 122.820 -0.393 0.000 1.902 14 A HA -0.207 4.113 4.320 0.000 0.000 0.217 14 A C 2.203 179.548 177.584 -0.398 0.000 1.181 14 A CA 1.470 53.041 52.037 -0.777 0.000 0.623 14 A CB -0.652 17.983 19.000 -0.608 0.000 0.818 14 A HN 0.421 nan 8.150 nan 0.000 0.443 15 Q N -1.999 117.608 119.800 -0.322 0.000 2.172 15 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 15 Q C 1.818 177.710 176.000 -0.180 0.000 0.964 15 Q CA 1.328 56.965 55.803 -0.277 0.000 0.855 15 Q CB -0.234 28.291 28.738 -0.356 0.000 0.918 15 Q HN 0.813 nan 8.270 nan 0.000 0.444 16 Y N 0.481 120.745 120.300 -0.060 0.000 2.242 16 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 16 Y C 2.640 178.594 175.900 0.091 0.000 1.137 16 Y CA 1.276 59.434 58.100 0.097 0.000 1.181 16 Y CB -0.035 38.514 38.460 0.149 0.000 0.989 16 Y HN 0.018 nan 8.280 nan 0.000 0.527 17 S N -0.357 115.449 115.700 0.178 0.000 2.368 17 S HA -0.203 4.267 4.470 0.000 0.000 0.224 17 S C 2.334 177.027 174.600 0.155 0.000 1.029 17 S CA 1.002 59.282 58.200 0.135 0.000 0.988 17 S CB -0.659 62.619 63.200 0.131 0.000 0.838 17 S HN 0.510 nan 8.310 nan 0.000 0.462 18 A N 1.676 124.530 122.820 0.055 0.000 1.933 18 A HA 0.099 4.419 4.320 0.000 0.000 0.218 18 A C 2.359 180.046 177.584 0.172 0.000 1.175 18 A CA 1.676 53.760 52.037 0.078 0.000 0.628 18 A CB -1.115 17.812 19.000 -0.122 0.000 0.814 18 A HN 0.511 nan 8.150 nan 0.000 0.444 19 A N 0.034 122.935 122.820 0.135 0.000 1.948 19 A HA 0.054 4.374 4.320 0.000 0.000 0.220 19 A C 2.467 180.233 177.584 0.304 0.000 1.177 19 A CA 2.223 54.356 52.037 0.162 0.000 0.636 19 A CB -1.031 18.046 19.000 0.128 0.000 0.815 19 A HN 1.182 nan 8.150 nan 0.000 0.449 20 A N -1.549 121.513 122.820 0.404 0.000 1.978 20 A HA -0.133 4.187 4.320 0.000 0.000 0.220 20 A C 2.003 179.593 177.584 0.010 0.000 1.170 20 A CA 1.639 53.804 52.037 0.212 0.000 0.636 20 A CB -0.777 18.159 19.000 -0.106 0.000 0.810 20 A HN 0.651 nan 8.150 nan 0.000 0.448 21 Y N -0.736 119.603 120.300 0.066 0.000 2.395 21 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 21 Y C 1.361 177.270 175.900 0.015 0.000 1.123 21 Y CA -0.117 58.000 58.100 0.029 0.000 1.227 21 Y CB -0.603 37.863 38.460 0.010 0.000 1.012 21 Y HN 0.199 nan 8.280 nan 0.000 0.552 22 c N 1.685 120.373 118.600 0.147 0.000 2.657 22 c HA 0.114 4.684 4.570 0.000 0.000 0.404 22 c C 2.269 176.378 174.090 0.032 0.000 1.369 22 c CA -0.035 56.334 56.329 0.067 0.000 1.665 22 c CB -0.268 42.260 42.510 0.030 0.000 2.453 22 c HN 0.773 nan 8.230 nan 0.000 0.599 23 G N 3.421 112.233 108.800 0.019 0.000 2.469 23 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 23 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 23 G C 1.660 176.531 174.900 -0.048 0.000 1.136 23 G CA 1.315 46.408 45.100 -0.011 0.000 0.759 23 G HN 0.816 nan 8.290 nan 0.000 0.562 24 K N 1.167 121.540 120.400 -0.045 0.000 2.209 24 K HA -0.073 4.247 4.320 0.000 0.000 0.204 24 K C 1.550 178.076 176.600 -0.124 0.000 1.048 24 K CA 1.547 57.789 56.287 -0.074 0.000 0.940 24 K CB -0.253 32.221 32.500 -0.044 0.000 0.729 24 K HN 0.239 nan 8.250 nan 0.000 0.451 25 N N 0.464 119.120 118.700 -0.074 0.000 2.383 25 N HA 0.008 4.748 4.740 0.000 0.000 0.192 25 N C 0.047 175.456 175.510 -0.169 0.000 1.141 25 N CA 0.552 53.566 53.050 -0.061 0.000 0.851 25 N CB 0.066 38.575 38.487 0.037 0.000 0.976 25 N HN 0.498 nan 8.380 nan 0.000 0.465 26 N N -0.114 118.474 118.700 -0.187 0.000 2.356 26 N HA 0.035 4.775 4.740 0.000 0.000 0.178 26 N C -0.723 174.629 175.510 -0.263 0.000 1.075 26 N CA 0.295 53.217 53.050 -0.213 0.000 0.889 26 N CB 0.600 39.002 38.487 -0.143 0.000 0.999 26 N HN -0.041 nan 8.380 nan 0.000 0.464 27 D N 0.475 120.706 120.400 -0.281 0.000 2.586 27 D HA 0.309 4.949 4.640 0.000 0.000 0.254 27 D C -1.329 174.781 176.300 -0.317 0.000 1.248 27 D CA 0.021 53.867 54.000 -0.257 0.000 0.843 27 D CB 1.017 41.726 40.800 -0.151 0.000 1.332 27 D HN 0.099 nan 8.370 nan 0.000 0.523 28 A N 1.671 124.180 122.820 -0.518 0.000 2.371 28 A HA 0.779 5.099 4.320 0.000 0.000 0.311 28 A C -2.634 174.672 177.584 -0.464 0.000 1.068 28 A CA -1.494 50.181 52.037 -0.604 0.000 0.744 28 A CB 1.394 19.617 19.000 -1.294 0.000 1.239 28 A HN 0.010 nan 8.150 nan 0.000 0.435 29 P HA 0.274 nan 4.420 nan 0.000 0.266 29 P C 0.178 177.467 177.300 -0.017 0.000 1.195 29 P CA 0.314 63.358 63.100 -0.093 0.000 0.768 29 P CB 0.599 32.277 31.700 -0.037 0.000 0.838 30 A N 2.833 125.683 122.820 0.049 0.000 2.483 30 A HA 0.430 4.750 4.320 0.000 0.000 0.238 30 A C 1.636 179.300 177.584 0.134 0.000 1.070 30 A CA 0.809 52.930 52.037 0.140 0.000 0.770 30 A CB -1.086 17.998 19.000 0.141 0.000 1.008 30 A HN 0.850 nan 8.150 nan 0.000 0.497 31 G N 0.694 109.590 108.800 0.160 0.000 2.417 31 G HA2 -0.253 3.707 3.960 0.000 0.000 0.233 31 G HA3 -0.253 3.707 3.960 0.000 0.000 0.233 31 G C 0.796 175.766 174.900 0.118 0.000 1.103 31 G CA 0.678 45.847 45.100 0.116 0.000 0.647 31 G HN 1.289 nan 8.290 nan 0.000 0.512 32 T N 2.943 117.593 114.554 0.159 0.000 2.856 32 T HA 0.313 4.663 4.350 0.000 0.000 0.329 32 T C 0.719 175.517 174.700 0.163 0.000 1.094 32 T CA 0.683 62.886 62.100 0.172 0.000 1.112 32 T CB 0.142 69.129 68.868 0.199 0.000 1.009 32 T HN 0.549 nan 8.240 nan 0.000 0.550 33 N N 1.426 120.164 118.700 0.063 0.000 2.515 33 N HA 0.324 5.065 4.740 0.000 0.000 0.279 33 N C -0.548 174.868 175.510 -0.157 0.000 1.164 33 N CA -0.576 52.430 53.050 -0.073 0.000 0.982 33 N CB 1.177 39.626 38.487 -0.064 0.000 1.170 33 N HN 0.429 nan 8.380 nan 0.000 0.474 34 I N 1.236 121.569 120.570 -0.395 0.000 2.325 34 I HA 0.122 4.292 4.170 0.000 0.000 0.291 34 I C 0.321 176.267 176.117 -0.285 0.000 1.019 34 I CA -0.148 60.836 61.300 -0.528 0.000 1.302 34 I CB 0.823 38.331 38.000 -0.819 0.000 1.401 34 I HN 0.530 nan 8.210 nan 0.000 0.485 35 T N 2.167 116.613 114.554 -0.178 0.000 2.893 35 T HA 0.601 4.951 4.350 0.000 0.000 0.293 35 T C -0.757 173.875 174.700 -0.114 0.000 1.027 35 T CA -0.749 61.272 62.100 -0.133 0.000 0.988 35 T CB 1.407 70.227 68.868 -0.080 0.000 1.043 35 T HN 0.493 nan 8.240 nan 0.000 0.461 36 c N 2.954 121.485 118.600 -0.114 0.000 2.379 36 c HA 0.797 5.367 4.570 0.000 0.000 0.323 36 c C 1.115 175.163 174.090 -0.070 0.000 1.262 36 c CA -0.808 55.468 56.329 -0.088 0.000 1.581 36 c CB 0.731 43.178 42.510 -0.106 0.000 2.221 36 c HN 1.137 nan 8.230 nan 0.000 0.497 37 T N -0.651 113.874 114.554 -0.048 0.000 2.868 37 T HA 0.537 4.887 4.350 0.000 0.000 0.292 37 T C 1.120 175.794 174.700 -0.044 0.000 1.028 37 T CA 0.611 62.687 62.100 -0.040 0.000 1.059 37 T CB 1.043 69.896 68.868 -0.026 0.000 0.991 37 T HN 2.051 nan 8.240 nan 0.000 0.531 38 G N 1.459 110.235 108.800 -0.039 0.000 2.141 38 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 38 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 38 G C 0.300 175.170 174.900 -0.050 0.000 0.982 38 G CA 0.018 45.095 45.100 -0.038 0.000 0.662 38 G HN 1.237 nan 8.290 nan 0.000 0.527 39 N N -2.072 116.594 118.700 -0.058 0.000 2.740 39 N HA -0.141 4.599 4.740 0.000 0.000 0.248 39 N C 1.119 176.574 175.510 -0.091 0.000 1.062 39 N CA 1.938 54.947 53.050 -0.068 0.000 0.704 39 N CB -1.298 37.160 38.487 -0.050 0.000 0.968 39 N HN 1.631 nan 8.380 nan 0.000 0.547 40 A N -1.073 121.683 122.820 -0.107 0.000 2.390 40 A HA 0.384 4.704 4.320 0.000 0.000 0.232 40 A C 1.069 178.554 177.584 -0.165 0.000 1.233 40 A CA 0.764 52.719 52.037 -0.136 0.000 0.907 40 A CB 0.131 19.058 19.000 -0.121 0.000 0.967 40 A HN 1.006 nan 8.150 nan 0.000 0.512 41 c N -3.318 115.179 118.600 -0.172 0.000 3.235 41 c HA 0.451 5.021 4.570 0.000 0.000 0.198 41 c C -1.657 172.295 174.090 -0.231 0.000 1.527 41 c CA -1.232 54.961 56.329 -0.226 0.000 1.167 41 c CB 0.134 42.491 42.510 -0.255 0.000 1.938 41 c HN 0.213 nan 8.230 nan 0.000 0.593 42 P HA -0.150 nan 4.420 nan 0.000 0.216 42 P C 1.529 178.714 177.300 -0.192 0.000 1.150 42 P CA 1.959 64.959 63.100 -0.167 0.000 0.837 42 P CB 0.271 31.893 31.700 -0.131 0.000 0.786 43 E N -0.231 119.833 120.200 -0.227 0.000 2.153 43 E HA -0.075 4.275 4.350 0.000 0.000 0.194 43 E C 2.195 178.617 176.600 -0.296 0.000 0.988 43 E CA 0.736 56.989 56.400 -0.245 0.000 0.811 43 E CB -0.935 28.600 29.700 -0.276 0.000 0.746 43 E HN 0.161 nan 8.360 nan 0.000 0.466 44 V N 1.630 121.308 119.914 -0.393 0.000 2.379 44 V HA -0.207 3.913 4.120 0.000 0.000 0.245 44 V C 2.136 178.047 176.094 -0.305 0.000 1.044 44 V CA 1.649 63.656 62.300 -0.489 0.000 1.036 44 V CB -0.409 30.980 31.823 -0.724 0.000 0.664 44 V HN 0.230 nan 8.190 nan 0.000 0.453 45 E N 0.041 120.090 120.200 -0.251 0.000 2.150 45 E HA -0.264 4.086 4.350 0.000 0.000 0.193 45 E C 2.185 178.697 176.600 -0.146 0.000 0.985 45 E CA 1.160 57.450 56.400 -0.184 0.000 0.814 45 E CB -0.112 29.494 29.700 -0.157 0.000 0.752 45 E HN 0.494 nan 8.360 nan 0.000 0.466 46 K N 1.040 121.352 120.400 -0.147 0.000 2.147 46 K HA -0.049 4.271 4.320 0.000 0.000 0.205 46 K C 0.705 177.241 176.600 -0.106 0.000 1.049 46 K CA 0.783 57.000 56.287 -0.117 0.000 0.936 46 K CB 0.078 32.507 32.500 -0.118 0.000 0.722 46 K HN 0.045 nan 8.250 nan 0.000 0.446 47 A N 0.708 123.457 122.820 -0.119 0.000 2.259 47 A HA 0.111 4.431 4.320 0.000 0.000 0.278 47 A C -0.457 177.080 177.584 -0.078 0.000 1.107 47 A CA -0.356 51.626 52.037 -0.092 0.000 0.828 47 A CB 0.388 19.336 19.000 -0.086 0.000 1.111 47 A HN 0.272 nan 8.150 nan 0.000 0.498 48 D N 0.581 120.947 120.400 -0.057 0.000 2.713 48 D HA 0.423 5.063 4.640 0.000 0.000 0.229 48 D C -0.110 176.165 176.300 -0.042 0.000 1.136 48 D CA 0.359 54.334 54.000 -0.042 0.000 1.010 48 D CB -0.475 40.313 40.800 -0.019 0.000 1.084 48 D HN 0.619 nan 8.370 nan 0.000 0.495 49 A N 2.169 124.946 122.820 -0.072 0.000 2.294 49 A HA 0.567 4.888 4.320 0.000 0.000 0.316 49 A C 0.358 177.845 177.584 -0.162 0.000 1.359 49 A CA -0.556 51.432 52.037 -0.081 0.000 0.956 49 A CB 0.246 19.193 19.000 -0.088 0.000 1.155 49 A HN 0.363 nan 8.150 nan 0.000 0.544 50 T N -0.572 113.906 114.554 -0.126 0.000 2.908 50 T HA 0.710 5.060 4.350 0.000 0.000 0.290 50 T C -0.336 174.274 174.700 -0.149 0.000 1.034 50 T CA -0.624 61.389 62.100 -0.144 0.000 1.010 50 T CB 0.765 69.625 68.868 -0.013 0.000 1.068 50 T HN 0.202 nan 8.240 nan 0.000 0.481 51 F N 0.937 120.891 119.950 0.006 0.000 2.518 51 F HA 0.376 4.903 4.527 0.000 0.000 0.359 51 F C 1.248 177.103 175.800 0.090 0.000 1.118 51 F CA -0.628 57.395 58.000 0.038 0.000 1.287 51 F CB 0.384 39.377 39.000 -0.012 0.000 1.132 51 F HN 0.451 nan 8.300 nan 0.000 0.587 52 L N 1.406 122.841 121.223 0.353 0.000 2.515 52 L HA 0.189 4.529 4.340 0.000 0.000 0.202 52 L C -0.961 176.132 176.870 0.371 0.000 1.056 52 L CA 0.007 55.020 54.840 0.288 0.000 0.847 52 L CB 0.428 42.630 42.059 0.239 0.000 1.131 52 L HN 0.527 nan 8.230 nan 0.000 0.484 53 Y N -0.439 120.019 120.300 0.263 0.000 2.479 53 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 53 Y C -1.035 175.068 175.900 0.339 0.000 1.055 53 Y CA -1.203 57.044 58.100 0.244 0.000 1.023 53 Y CB 2.098 40.676 38.460 0.197 0.000 1.287 53 Y HN -0.253 nan 8.280 nan 0.000 0.447 54 S N 6.252 121.690 115.700 -0.436 0.000 2.557 54 S HA 0.863 5.333 4.470 0.000 0.000 0.291 54 S C -1.595 172.701 174.600 -0.507 0.000 1.116 54 S CA -0.437 57.528 58.200 -0.391 0.000 0.992 54 S CB 0.320 63.238 63.200 -0.470 0.000 1.028 54 S HN 0.560 nan 8.310 nan 0.000 0.484 55 F N 1.408 121.114 119.950 -0.408 0.000 2.626 55 F HA 0.849 5.376 4.527 0.000 0.000 0.311 55 F C -0.753 174.974 175.800 -0.122 0.000 1.088 55 F CA -0.851 56.972 58.000 -0.295 0.000 0.949 55 F CB 1.420 40.267 39.000 -0.255 0.000 1.322 55 F HN 0.510 nan 8.300 nan 0.000 0.461 56 E N 1.071 121.331 120.200 0.099 0.000 2.347 56 E HA 0.243 4.593 4.350 0.000 0.000 0.285 56 E C -1.606 175.053 176.600 0.099 0.000 0.925 56 E CA -0.623 55.809 56.400 0.052 0.000 0.779 56 E CB 1.791 31.475 29.700 -0.026 0.000 1.233 56 E HN 0.749 nan 8.360 nan 0.000 0.414 57 D N 1.106 121.570 120.400 0.107 0.000 2.689 57 D HA -0.162 4.478 4.640 0.000 0.000 0.237 57 D C -0.781 175.587 176.300 0.114 0.000 1.148 57 D CA 1.489 55.550 54.000 0.101 0.000 0.656 57 D CB -1.250 39.591 40.800 0.069 0.000 1.050 57 D HN 0.355 nan 8.370 nan 0.000 0.426 58 S N -1.185 114.608 115.700 0.155 0.000 2.617 58 S HA 0.681 5.151 4.470 0.000 0.000 0.283 58 S C 1.154 175.815 174.600 0.101 0.000 1.189 58 S CA 0.744 59.021 58.200 0.128 0.000 1.036 58 S CB 1.666 64.960 63.200 0.157 0.000 1.014 58 S HN 0.914 nan 8.310 nan 0.000 0.522 59 G N 2.353 111.189 108.800 0.061 0.000 2.564 59 G HA2 -0.244 3.716 3.960 0.000 0.000 0.273 59 G HA3 -0.244 3.716 3.960 0.000 0.000 0.273 59 G C 0.734 175.669 174.900 0.059 0.000 1.242 59 G CA 0.167 45.292 45.100 0.042 0.000 0.951 59 G HN 1.189 nan 8.290 nan 0.000 0.564 60 V N 1.103 121.056 119.914 0.064 0.000 2.725 60 V HA 0.290 4.410 4.120 0.000 0.000 0.247 60 V C 2.691 178.846 176.094 0.103 0.000 1.058 60 V CA 2.511 64.855 62.300 0.072 0.000 1.080 60 V CB 0.127 31.988 31.823 0.063 0.000 0.713 60 V HN 1.441 nan 8.190 nan 0.000 0.465 61 G N -0.842 108.037 108.800 0.132 0.000 3.371 61 G HA2 0.122 4.082 3.960 0.000 0.000 0.248 61 G HA3 0.122 4.082 3.960 0.000 0.000 0.248 61 G C -0.067 174.923 174.900 0.150 0.000 1.161 61 G CA 0.074 45.271 45.100 0.162 0.000 0.796 61 G HN 0.483 nan 8.290 nan 0.000 0.539 62 D N -0.313 120.166 120.400 0.130 0.000 2.699 62 D HA -0.154 4.486 4.640 0.000 0.000 0.239 62 D C 0.595 176.985 176.300 0.149 0.000 1.136 62 D CA 0.426 54.500 54.000 0.122 0.000 0.668 62 D CB -1.820 39.041 40.800 0.102 0.000 1.060 62 D HN 0.215 nan 8.370 nan 0.000 0.429 63 V N 0.564 120.597 119.914 0.199 0.000 2.493 63 V HA 0.195 4.315 4.120 0.000 0.000 0.292 63 V C 1.120 177.446 176.094 0.387 0.000 1.016 63 V CA 0.748 63.230 62.300 0.303 0.000 1.097 63 V CB 1.063 33.093 31.823 0.346 0.000 0.947 63 V HN 0.266 nan 8.190 nan 0.000 0.479 64 T N 3.792 118.525 114.554 0.299 0.000 2.916 64 T HA 0.817 5.167 4.350 0.000 0.000 0.298 64 T C 0.316 174.861 174.700 -0.259 0.000 1.031 64 T CA 0.201 62.325 62.100 0.040 0.000 0.993 64 T CB 1.945 70.792 68.868 -0.034 0.000 1.045 64 T HN 1.129 nan 8.240 nan 0.000 0.454 65 G N 1.684 109.922 108.800 -0.936 0.000 2.512 65 G HA2 0.529 4.489 3.960 0.000 0.000 0.181 65 G HA3 0.529 4.489 3.960 0.000 0.000 0.181 65 G C -2.153 172.041 174.900 -1.177 0.000 1.173 65 G CA -0.345 44.201 45.100 -0.922 0.000 0.988 65 G HN 1.078 nan 8.290 nan 0.000 0.485 66 F N -1.798 117.642 119.950 -0.850 0.000 2.744 66 F HA 0.808 5.335 4.527 0.000 0.000 0.311 66 F C -1.881 173.931 175.800 0.018 0.000 1.144 66 F CA -1.325 56.490 58.000 -0.309 0.000 0.938 66 F CB 1.519 40.569 39.000 0.083 0.000 1.292 66 F HN 0.780 nan 8.300 nan 0.000 0.444 67 L N 2.704 124.169 121.223 0.403 0.000 2.333 67 L HA 0.977 5.317 4.340 0.000 0.000 0.280 67 L C -0.928 176.165 176.870 0.372 0.000 1.004 67 L CA -0.594 54.414 54.840 0.279 0.000 0.820 67 L CB 1.253 43.493 42.059 0.301 0.000 1.247 67 L HN 1.163 nan 8.230 nan 0.000 0.416 68 A N 4.464 127.440 122.820 0.261 0.000 2.469 68 A HA 0.792 5.112 4.320 0.000 0.000 0.299 68 A C -1.815 175.829 177.584 0.100 0.000 1.098 68 A CA -0.607 51.553 52.037 0.205 0.000 0.737 68 A CB 1.512 20.701 19.000 0.315 0.000 1.312 68 A HN 0.729 nan 8.150 nan 0.000 0.414 69 L N 1.128 122.388 121.223 0.062 0.000 2.307 69 L HA 0.649 4.989 4.340 0.000 0.000 0.284 69 L C -1.059 175.827 176.870 0.026 0.000 1.023 69 L CA -0.017 54.842 54.840 0.031 0.000 0.810 69 L CB 1.580 43.635 42.059 -0.006 0.000 1.231 69 L HN 0.659 nan 8.230 nan 0.000 0.423 70 D N 3.255 123.662 120.400 0.013 0.000 2.408 70 D HA 0.226 4.866 4.640 0.000 0.000 0.261 70 D C 0.123 176.347 176.300 -0.127 0.000 1.190 70 D CA -0.208 53.777 54.000 -0.024 0.000 0.910 70 D CB 0.672 41.480 40.800 0.012 0.000 1.097 70 D HN 0.535 nan 8.370 nan 0.000 0.522 71 N N 1.226 119.898 118.700 -0.048 0.000 2.188 71 N HA -0.111 4.629 4.740 0.000 0.000 0.184 71 N C 1.385 176.822 175.510 -0.122 0.000 1.018 71 N CA 1.052 54.078 53.050 -0.040 0.000 0.858 71 N CB 0.140 38.671 38.487 0.074 0.000 0.989 71 N HN 0.413 nan 8.380 nan 0.000 0.426 72 T N 1.826 116.323 114.554 -0.094 0.000 2.643 72 T HA -0.053 4.297 4.350 0.000 0.000 0.264 72 T C 1.480 176.100 174.700 -0.133 0.000 1.045 72 T CA 1.051 63.094 62.100 -0.094 0.000 1.155 72 T CB -0.124 68.698 68.868 -0.076 0.000 0.863 72 T HN 0.293 nan 8.240 nan 0.000 0.420 73 N N 0.651 119.261 118.700 -0.151 0.000 2.373 73 N HA 0.070 4.810 4.740 0.000 0.000 0.181 73 N C -0.162 175.202 175.510 -0.244 0.000 1.082 73 N CA 0.225 53.182 53.050 -0.154 0.000 0.885 73 N CB 0.160 38.582 38.487 -0.107 0.000 0.977 73 N HN 0.442 nan 8.380 nan 0.000 0.462 74 K N 0.476 120.598 120.400 -0.465 0.000 3.353 74 K HA -0.132 4.188 4.320 0.000 0.000 0.272 74 K C -1.088 175.137 176.600 -0.624 0.000 1.071 74 K CA 0.385 56.055 56.287 -1.028 0.000 0.789 74 K CB -1.579 30.502 32.500 -0.697 0.000 1.325 74 K HN 0.200 nan 8.250 nan 0.000 0.464 75 L N 0.490 121.506 121.223 -0.345 0.000 2.333 75 L HA 0.665 5.005 4.340 0.000 0.000 0.263 75 L C 0.076 176.991 176.870 0.076 0.000 1.014 75 L CA -1.260 53.556 54.840 -0.040 0.000 0.820 75 L CB 1.794 43.853 42.059 0.000 0.000 1.352 75 L HN 0.038 nan 8.230 nan 0.000 0.421 76 I N 1.822 122.459 120.570 0.111 0.000 2.382 76 I HA 0.360 4.530 4.170 0.000 0.000 0.286 76 I C -0.813 175.339 176.117 0.059 0.000 1.002 76 I CA -0.568 60.792 61.300 0.100 0.000 1.135 76 I CB 1.874 39.947 38.000 0.121 0.000 1.288 76 I HN 0.149 nan 8.210 nan 0.000 0.448 77 V N 7.204 127.103 119.914 -0.025 0.000 2.334 77 V HA 0.302 4.422 4.120 0.000 0.000 0.281 77 V C -0.321 175.706 176.094 -0.112 0.000 1.016 77 V CA -0.654 61.572 62.300 -0.125 0.000 0.832 77 V CB 1.677 33.199 31.823 -0.501 0.000 0.999 77 V HN 0.416 nan 8.190 nan 0.000 0.439 78 L N 5.242 126.432 121.223 -0.056 0.000 2.270 78 L HA 0.537 4.877 4.340 0.000 0.000 0.286 78 L C 0.326 176.951 176.870 -0.408 0.000 1.059 78 L CA 0.597 55.260 54.840 -0.296 0.000 0.839 78 L CB 1.244 42.975 42.059 -0.546 0.000 1.221 78 L HN 0.613 nan 8.230 nan 0.000 0.431 79 S N 5.365 120.696 115.700 -0.614 0.000 2.422 79 S HA 0.570 5.040 4.470 0.000 0.000 0.298 79 S C -0.605 173.675 174.600 -0.534 0.000 1.118 79 S CA -0.417 57.433 58.200 -0.583 0.000 1.083 79 S CB -0.131 62.462 63.200 -1.010 0.000 0.971 79 S HN 0.414 nan 8.310 nan 0.000 0.478 80 F N 3.858 123.687 119.950 -0.201 0.000 2.404 80 F HA 0.515 5.042 4.527 0.000 0.000 0.339 80 F C 0.962 176.637 175.800 -0.208 0.000 1.105 80 F CA -0.875 57.039 58.000 -0.143 0.000 1.087 80 F CB 0.952 39.911 39.000 -0.067 0.000 1.143 80 F HN 0.346 nan 8.300 nan 0.000 0.491 81 R N 1.469 121.918 120.500 -0.085 0.000 2.457 81 R HA 0.491 4.831 4.340 0.000 0.000 0.284 81 R C 0.326 176.429 176.300 -0.328 0.000 1.024 81 R CA -0.209 55.670 56.100 -0.368 0.000 1.025 81 R CB 1.180 31.208 30.300 -0.452 0.000 1.063 81 R HN 0.882 nan 8.270 nan 0.000 0.493 82 G N 0.816 109.348 108.800 -0.446 0.000 2.494 82 G HA2 -0.018 3.943 3.960 0.000 0.000 0.270 82 G HA3 -0.018 3.943 3.960 0.000 0.000 0.270 82 G C -0.454 174.318 174.900 -0.213 0.000 1.423 82 G CA -0.447 44.497 45.100 -0.260 0.000 1.055 82 G HN 0.575 nan 8.290 nan 0.000 0.536 83 S N -1.256 114.291 115.700 -0.255 0.000 2.572 83 S HA 0.116 4.586 4.470 0.000 0.000 0.279 83 S C 1.674 176.348 174.600 0.123 0.000 1.341 83 S CA -0.425 57.707 58.200 -0.113 0.000 1.043 83 S CB 0.907 63.973 63.200 -0.224 0.000 0.887 83 S HN 0.472 nan 8.310 nan 0.000 0.516 84 R N 1.815 122.388 120.500 0.122 0.000 2.189 84 R HA 0.038 4.378 4.340 0.000 0.000 0.223 84 R C 0.639 177.042 176.300 0.173 0.000 1.092 84 R CA 0.782 56.981 56.100 0.164 0.000 0.989 84 R CB -0.829 29.541 30.300 0.115 0.000 0.876 84 R HN 0.567 nan 8.270 nan 0.000 0.457 85 S N 1.003 116.808 115.700 0.175 0.000 2.252 85 S HA 0.248 4.718 4.470 0.000 0.000 0.187 85 S C 1.385 176.131 174.600 0.243 0.000 1.587 85 S CA -0.739 57.570 58.200 0.181 0.000 1.215 85 S CB -0.069 63.223 63.200 0.154 0.000 1.085 85 S HN 0.034 nan 8.310 nan 0.000 0.466 86 I N 3.005 123.725 120.570 0.251 0.000 2.113 86 I HA -0.191 3.979 4.170 0.000 0.000 0.242 86 I C 2.295 178.629 176.117 0.361 0.000 1.064 86 I CA 1.700 63.202 61.300 0.337 0.000 1.320 86 I CB -1.567 36.639 38.000 0.344 0.000 1.028 86 I HN 0.552 nan 8.210 nan 0.000 0.406 87 E N 0.925 121.277 120.200 0.253 0.000 2.070 87 E HA -0.231 4.119 4.350 0.000 0.000 0.197 87 E C 1.958 178.658 176.600 0.168 0.000 1.004 87 E CA 1.461 57.977 56.400 0.192 0.000 0.805 87 E CB -0.680 29.105 29.700 0.141 0.000 0.744 87 E HN 0.509 nan 8.360 nan 0.000 0.451 88 N N -0.807 117.999 118.700 0.177 0.000 2.270 88 N HA -0.141 4.599 4.740 0.000 0.000 0.181 88 N C 1.557 177.170 175.510 0.171 0.000 1.016 88 N CA 0.952 54.088 53.050 0.143 0.000 0.870 88 N CB -0.145 38.429 38.487 0.144 0.000 0.979 88 N HN 0.293 nan 8.380 nan 0.000 0.431 89 W N 1.912 123.257 121.300 0.074 0.000 2.388 89 W HA 0.030 4.690 4.660 0.000 0.000 0.294 89 W C 1.822 178.380 176.519 0.066 0.000 1.212 89 W CA 0.821 58.214 57.345 0.080 0.000 1.271 89 W CB -0.275 29.251 29.460 0.110 0.000 1.126 89 W HN -0.041 nan 8.180 nan 0.000 0.535 90 I N 0.610 121.158 120.570 -0.036 0.000 2.252 90 I HA -0.178 3.992 4.170 0.000 0.000 0.245 90 I C 2.666 178.662 176.117 -0.202 0.000 1.102 90 I CA 1.597 62.758 61.300 -0.231 0.000 1.385 90 I CB -1.281 36.719 38.000 -0.001 0.000 1.064 90 I HN 0.167 nan 8.210 nan 0.000 0.414 91 G N 0.828 109.571 108.800 -0.095 0.000 2.422 91 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 91 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 91 G C 1.321 176.122 174.900 -0.165 0.000 1.146 91 G CA 0.699 45.746 45.100 -0.088 0.000 0.769 91 G HN 0.307 nan 8.290 nan 0.000 0.547 92 N N -0.190 118.395 118.700 -0.191 0.000 2.280 92 N HA 0.111 4.851 4.740 0.000 0.000 0.192 92 N C 0.344 175.650 175.510 -0.340 0.000 1.109 92 N CA -0.384 52.533 53.050 -0.222 0.000 0.855 92 N CB 0.306 38.725 38.487 -0.113 0.000 0.974 92 N HN 0.210 nan 8.380 nan 0.000 0.482 93 L N 2.270 123.215 121.223 -0.463 0.000 2.628 93 L HA -0.026 4.314 4.340 0.000 0.000 0.274 93 L C 0.624 177.144 176.870 -0.584 0.000 1.209 93 L CA 0.301 54.844 54.840 -0.494 0.000 0.930 93 L CB -0.092 41.660 42.059 -0.513 0.000 1.183 93 L HN 0.134 nan 8.230 nan 0.000 0.492 94 N N 3.888 122.370 118.700 -0.363 0.000 2.514 94 N HA 0.041 4.781 4.740 0.000 0.000 0.277 94 N C -0.300 175.111 175.510 -0.164 0.000 1.126 94 N CA -0.303 52.511 53.050 -0.394 0.000 0.978 94 N CB 0.614 38.950 38.487 -0.251 0.000 1.106 94 N HN 0.502 nan 8.380 nan 0.000 0.461 95 F N 0.822 120.622 119.950 -0.251 0.000 2.647 95 F HA 0.294 4.821 4.527 0.000 0.000 0.300 95 F C 0.155 175.954 175.800 -0.001 0.000 1.106 95 F CA -0.871 57.014 58.000 -0.192 0.000 1.313 95 F CB -0.380 38.318 39.000 -0.503 0.000 1.007 95 F HN 0.260 nan 8.300 nan 0.000 0.536 96 D N 1.303 121.712 120.400 0.015 0.000 2.382 96 D HA 0.241 4.881 4.640 0.000 0.000 0.245 96 D C 0.357 176.638 176.300 -0.033 0.000 1.120 96 D CA 0.376 54.372 54.000 -0.008 0.000 0.890 96 D CB 1.697 42.443 40.800 -0.089 0.000 1.201 96 D HN 0.073 nan 8.370 nan 0.000 0.433 97 L N 1.667 122.888 121.223 -0.003 0.000 2.358 97 L HA 0.512 4.852 4.340 0.000 0.000 0.268 97 L C 0.426 177.252 176.870 -0.074 0.000 1.032 97 L CA -0.708 54.100 54.840 -0.053 0.000 0.805 97 L CB 1.145 43.136 42.059 -0.114 0.000 1.253 97 L HN 0.366 nan 8.230 nan 0.000 0.452 98 K N -0.196 120.154 120.400 -0.083 0.000 2.532 98 K HA 0.450 4.770 4.320 0.000 0.000 0.265 98 K C -1.261 175.277 176.600 -0.102 0.000 0.948 98 K CA -1.032 55.207 56.287 -0.081 0.000 0.842 98 K CB 1.955 34.413 32.500 -0.070 0.000 1.392 98 K HN 0.456 nan 8.250 nan 0.000 0.436 99 E N 2.474 122.617 120.200 -0.095 0.000 2.452 99 E HA 0.057 4.407 4.350 0.000 0.000 0.261 99 E C -0.046 176.471 176.600 -0.137 0.000 0.987 99 E CA -0.120 56.211 56.400 -0.115 0.000 0.926 99 E CB 0.200 29.846 29.700 -0.090 0.000 0.934 99 E HN 0.641 nan 8.360 nan 0.000 0.452 100 I N 0.251 120.703 120.570 -0.196 0.000 2.953 100 I HA 0.349 4.519 4.170 0.000 0.000 0.325 100 I C 0.101 176.080 176.117 -0.229 0.000 1.421 100 I CA -0.774 60.391 61.300 -0.226 0.000 0.845 100 I CB 0.422 38.214 38.000 -0.346 0.000 2.186 100 I HN 0.369 nan 8.210 nan 0.000 0.604 101 N N 2.783 121.388 118.700 -0.158 0.000 2.381 101 N HA -0.177 4.563 4.740 0.000 0.000 0.182 101 N C 1.400 176.837 175.510 -0.122 0.000 1.025 101 N CA 1.696 54.664 53.050 -0.137 0.000 0.888 101 N CB 0.110 38.541 38.487 -0.093 0.000 0.965 101 N HN 0.705 nan 8.380 nan 0.000 0.438 102 D N 0.624 120.963 120.400 -0.101 0.000 2.123 102 D HA -0.177 4.463 4.640 0.000 0.000 0.196 102 D C 1.948 178.193 176.300 -0.092 0.000 0.992 102 D CA 0.878 54.836 54.000 -0.070 0.000 0.833 102 D CB -0.464 40.309 40.800 -0.045 0.000 0.954 102 D HN 0.311 nan 8.370 nan 0.000 0.455 103 I N 0.579 121.055 120.570 -0.158 0.000 2.235 103 I HA -0.070 4.100 4.170 0.000 0.000 0.241 103 I C 1.064 176.923 176.117 -0.430 0.000 1.085 103 I CA 0.784 61.951 61.300 -0.220 0.000 1.378 103 I CB 0.113 37.971 38.000 -0.236 0.000 1.076 103 I HN 0.274 nan 8.210 nan 0.000 0.415 104 C N -2.335 116.689 119.300 -0.461 0.000 3.239 104 C HA 0.509 4.969 4.460 0.000 0.000 0.329 104 C C 0.050 174.897 174.990 -0.238 0.000 1.252 104 C CA -1.383 57.358 59.018 -0.461 0.000 1.323 104 C CB 0.960 28.208 27.740 -0.820 0.000 1.663 104 C HN 0.194 nan 8.230 nan 0.000 0.487 105 S N 0.580 116.202 115.700 -0.129 0.000 2.488 105 S HA 0.453 4.923 4.470 0.000 0.000 0.278 105 S C 1.413 175.979 174.600 -0.056 0.000 1.259 105 S CA 1.493 59.651 58.200 -0.071 0.000 1.061 105 S CB -0.527 62.656 63.200 -0.028 0.000 0.910 105 S HN 2.882 nan 8.310 nan 0.000 0.491 106 G N 3.602 112.363 108.800 -0.064 0.000 2.162 106 G HA2 -0.255 3.706 3.960 0.000 0.000 0.260 106 G HA3 -0.255 3.706 3.960 0.000 0.000 0.260 106 G C 0.373 175.233 174.900 -0.068 0.000 0.976 106 G CA 0.124 45.191 45.100 -0.054 0.000 0.655 106 G HN 0.885 nan 8.290 nan 0.000 0.533 107 C N 1.167 120.399 119.300 -0.113 0.000 2.536 107 C HA 0.716 5.176 4.460 0.000 0.000 0.396 107 C C 0.911 175.777 174.990 -0.208 0.000 1.279 107 C CA -0.589 58.342 59.018 -0.146 0.000 2.148 107 C CB 0.469 28.058 27.740 -0.252 0.000 2.584 107 C HN 0.508 nan 8.230 nan 0.000 0.579 108 R N 1.508 121.900 120.500 -0.180 0.000 2.599 108 R HA 0.661 5.001 4.340 0.000 0.000 0.295 108 R C -0.108 176.070 176.300 -0.204 0.000 0.963 108 R CA -0.216 55.769 56.100 -0.192 0.000 0.883 108 R CB 1.912 32.123 30.300 -0.149 0.000 1.171 108 R HN 0.902 nan 8.270 nan 0.000 0.450 109 G N 0.405 109.090 108.800 -0.192 0.000 2.473 109 G HA2 0.148 4.108 3.960 0.000 0.000 0.321 109 G HA3 0.148 4.108 3.960 0.000 0.000 0.321 109 G C -0.962 174.002 174.900 0.107 0.000 1.200 109 G CA -0.483 44.603 45.100 -0.023 0.000 0.963 109 G HN 0.617 nan 8.290 nan 0.000 0.483 110 H N 1.028 120.213 119.070 0.190 0.000 3.094 110 H HA -0.047 4.509 4.556 0.000 0.000 0.320 110 H C 0.722 176.050 175.328 0.001 0.000 1.000 110 H CA 0.517 56.619 56.048 0.090 0.000 1.413 110 H CB 1.137 30.808 29.762 -0.152 0.000 1.405 110 H HN 0.591 nan 8.280 nan 0.000 0.586 111 D N 3.731 123.898 120.400 -0.388 0.000 2.097 111 D HA -0.108 4.532 4.640 0.000 0.000 0.195 111 D C 2.128 178.348 176.300 -0.134 0.000 0.989 111 D CA 1.612 55.480 54.000 -0.221 0.000 0.827 111 D CB -0.450 40.217 40.800 -0.222 0.000 0.966 111 D HN 0.861 nan 8.370 nan 0.000 0.456 112 G N -0.295 108.306 108.800 -0.332 0.000 2.459 112 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 112 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 112 G C 1.546 176.683 174.900 0.396 0.000 1.183 112 G CA 0.778 45.918 45.100 0.067 0.000 0.776 112 G HN 0.210 nan 8.290 nan 0.000 0.552 113 F N 1.131 121.455 119.950 0.624 0.000 2.069 113 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 113 F C 3.072 179.038 175.800 0.277 0.000 1.113 113 F CA 1.293 59.516 58.000 0.371 0.000 1.214 113 F CB -1.455 37.734 39.000 0.314 0.000 0.978 113 F HN 0.062 nan 8.300 nan 0.000 0.474 114 T N -0.521 114.304 114.554 0.451 0.000 2.746 114 T HA -0.141 4.209 4.350 0.000 0.000 0.267 114 T C 2.289 177.131 174.700 0.237 0.000 1.039 114 T CA 1.770 64.055 62.100 0.309 0.000 1.142 114 T CB -0.293 68.692 68.868 0.195 0.000 0.866 114 T HN 0.186 nan 8.240 nan 0.000 0.444 115 S N 0.625 116.428 115.700 0.173 0.000 2.368 115 S HA -0.062 4.408 4.470 0.000 0.000 0.224 115 S C 2.345 177.019 174.600 0.123 0.000 1.029 115 S CA 1.042 59.306 58.200 0.107 0.000 0.988 115 S CB -0.465 62.777 63.200 0.070 0.000 0.838 115 S HN 0.433 nan 8.310 nan 0.000 0.462 116 S N 0.490 116.307 115.700 0.196 0.000 2.368 116 S HA -0.129 4.341 4.470 0.000 0.000 0.225 116 S C 1.472 176.199 174.600 0.212 0.000 1.030 116 S CA 1.209 59.528 58.200 0.199 0.000 0.999 116 S CB -0.420 62.934 63.200 0.257 0.000 0.844 116 S HN 0.788 nan 8.310 nan 0.000 0.459 117 W N 1.827 123.173 121.300 0.076 0.000 2.355 117 W HA -0.195 4.465 4.660 0.000 0.000 0.309 117 W C 2.255 178.808 176.519 0.056 0.000 1.206 117 W CA 1.494 58.865 57.345 0.045 0.000 1.284 117 W CB -0.427 29.052 29.460 0.033 0.000 1.145 117 W HN 0.256 nan 8.180 nan 0.000 0.502 118 R N 1.100 121.486 120.500 -0.191 0.000 2.105 118 R HA -0.168 4.172 4.340 0.000 0.000 0.239 118 R C 2.537 178.655 176.300 -0.303 0.000 1.135 118 R CA 2.298 58.206 56.100 -0.319 0.000 0.967 118 R CB -0.905 29.341 30.300 -0.090 0.000 0.861 118 R HN -0.002 nan 8.270 nan 0.000 0.442 119 S N -0.838 114.758 115.700 -0.174 0.000 2.387 119 S HA -0.135 4.335 4.470 0.000 0.000 0.230 119 S C 1.507 176.000 174.600 -0.178 0.000 1.035 119 S CA 1.521 59.647 58.200 -0.124 0.000 1.014 119 S CB -0.076 63.105 63.200 -0.032 0.000 0.836 119 S HN 0.436 nan 8.310 nan 0.000 0.466 120 V N -2.038 117.711 119.914 -0.276 0.000 3.528 120 V HA 0.586 4.706 4.120 0.000 0.000 0.294 120 V C 1.731 177.507 176.094 -0.530 0.000 1.404 120 V CA 0.450 62.575 62.300 -0.291 0.000 1.065 120 V CB -0.340 31.402 31.823 -0.135 0.000 0.904 120 V HN 0.290 nan 8.190 nan 0.000 0.435 121 A N 1.375 123.659 122.820 -0.892 0.000 1.908 121 A HA -0.191 4.129 4.320 0.000 0.000 0.218 121 A C 1.899 179.235 177.584 -0.413 0.000 1.181 121 A CA 2.388 53.769 52.037 -1.095 0.000 0.627 121 A CB -0.660 17.649 19.000 -1.151 0.000 0.818 121 A HN 0.564 nan 8.150 nan 0.000 0.445 122 D N -0.641 119.591 120.400 -0.280 0.000 2.097 122 D HA -0.087 4.553 4.640 0.000 0.000 0.197 122 D C 2.063 178.282 176.300 -0.135 0.000 0.984 122 D CA 1.865 55.776 54.000 -0.148 0.000 0.826 122 D CB -0.922 39.807 40.800 -0.117 0.000 0.973 122 D HN 0.384 nan 8.370 nan 0.000 0.460 123 T N 1.546 115.996 114.554 -0.173 0.000 2.652 123 T HA -0.102 4.248 4.350 0.000 0.000 0.267 123 T C 2.239 176.815 174.700 -0.207 0.000 1.039 123 T CA 0.791 62.776 62.100 -0.192 0.000 1.153 123 T CB -0.381 68.369 68.868 -0.198 0.000 0.863 123 T HN 0.100 nan 8.240 nan 0.000 0.428 124 L N 0.765 121.880 121.223 -0.180 0.000 2.217 124 L HA 0.001 4.341 4.340 0.000 0.000 0.211 124 L C 2.707 179.596 176.870 0.032 0.000 1.107 124 L CA 1.078 55.859 54.840 -0.099 0.000 0.783 124 L CB -0.451 41.584 42.059 -0.040 0.000 0.919 124 L HN 0.260 nan 8.230 nan 0.000 0.442 125 R N 0.126 120.677 120.500 0.084 0.000 2.115 125 R HA -0.162 4.178 4.340 0.000 0.000 0.226 125 R C 2.244 178.602 176.300 0.097 0.000 1.100 125 R CA 1.058 57.268 56.100 0.183 0.000 0.980 125 R CB -0.434 30.008 30.300 0.237 0.000 0.875 125 R HN 0.293 nan 8.270 nan 0.000 0.445 126 Q N 1.346 121.152 119.800 0.011 0.000 2.079 126 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 126 Q C 1.331 177.306 176.000 -0.041 0.000 0.974 126 Q CA 1.837 57.627 55.803 -0.021 0.000 0.840 126 Q CB 0.036 28.738 28.738 -0.059 0.000 0.898 126 Q HN 0.371 nan 8.270 nan 0.000 0.430 127 K N -0.244 120.109 120.400 -0.079 0.000 2.057 127 K HA -0.061 4.259 4.320 0.000 0.000 0.206 127 K C 2.135 178.736 176.600 0.001 0.000 1.050 127 K CA 1.220 57.466 56.287 -0.069 0.000 0.935 127 K CB -0.127 32.295 32.500 -0.130 0.000 0.715 127 K HN 0.023 nan 8.250 nan 0.000 0.439 128 V N 1.266 121.199 119.914 0.033 0.000 2.343 128 V HA -0.253 3.867 4.120 0.000 0.000 0.247 128 V C 1.873 177.926 176.094 -0.069 0.000 1.051 128 V CA 1.827 64.153 62.300 0.044 0.000 1.036 128 V CB -0.337 31.592 31.823 0.177 0.000 0.654 128 V HN 0.352 nan 8.190 nan 0.000 0.451 129 E N -0.401 119.768 120.200 -0.052 0.000 2.204 129 E HA -0.199 4.151 4.350 0.000 0.000 0.194 129 E C 1.885 178.445 176.600 -0.067 0.000 0.989 129 E CA 1.134 57.480 56.400 -0.091 0.000 0.824 129 E CB -0.085 29.626 29.700 0.018 0.000 0.756 129 E HN 0.606 nan 8.360 nan 0.000 0.477 130 D N 0.362 120.741 120.400 -0.037 0.000 2.097 130 D HA -0.106 4.534 4.640 0.000 0.000 0.197 130 D C 1.877 178.168 176.300 -0.016 0.000 0.984 130 D CA 1.222 55.207 54.000 -0.025 0.000 0.826 130 D CB -0.225 40.566 40.800 -0.016 0.000 0.973 130 D HN 0.148 nan 8.370 nan 0.000 0.460 131 A N 0.615 123.439 122.820 0.007 0.000 1.933 131 A HA -0.117 4.203 4.320 0.000 0.000 0.218 131 A C 2.490 180.086 177.584 0.021 0.000 1.175 131 A CA 1.070 53.145 52.037 0.064 0.000 0.628 131 A CB -0.660 18.386 19.000 0.076 0.000 0.814 131 A HN 0.143 nan 8.150 nan 0.000 0.444 132 V N 1.086 120.948 119.914 -0.086 0.000 2.427 132 V HA -0.258 3.862 4.120 0.000 0.000 0.248 132 V C 2.710 178.751 176.094 -0.089 0.000 1.051 132 V CA 2.217 64.432 62.300 -0.141 0.000 1.048 132 V CB -0.900 30.696 31.823 -0.378 0.000 0.666 132 V HN 0.831 nan 8.190 nan 0.000 0.456 133 R N 0.505 120.956 120.500 -0.081 0.000 2.153 133 R HA -0.112 4.228 4.340 0.000 0.000 0.218 133 R C 1.994 178.225 176.300 -0.115 0.000 1.072 133 R CA 1.639 57.696 56.100 -0.071 0.000 0.990 133 R CB -0.305 29.965 30.300 -0.049 0.000 0.889 133 R HN 0.458 nan 8.270 nan 0.000 0.452 134 E N 0.691 120.802 120.200 -0.147 0.000 2.106 134 E HA -0.090 4.260 4.350 0.000 0.000 0.192 134 E C -0.044 176.188 176.600 -0.612 0.000 0.984 134 E CA 0.994 57.203 56.400 -0.318 0.000 0.806 134 E CB 0.303 29.842 29.700 -0.270 0.000 0.750 134 E HN 0.473 nan 8.360 nan 0.000 0.458 135 H N -1.079 117.834 119.070 -0.263 0.000 2.380 135 H HA 0.173 4.729 4.556 0.000 0.000 0.231 135 H C -2.048 173.117 175.328 -0.272 0.000 1.415 135 H CA -1.607 54.156 56.048 -0.475 0.000 1.433 135 H CB 1.175 30.304 29.762 -1.055 0.000 1.544 135 H HN 0.160 nan 8.280 nan 0.000 0.503 136 P HA -0.131 nan 4.420 nan 0.000 0.225 136 P C 1.035 178.380 177.300 0.074 0.000 1.148 136 P CA 1.154 64.255 63.100 0.001 0.000 0.779 136 P CB 0.353 32.048 31.700 -0.007 0.000 0.780 137 D N -3.341 117.134 120.400 0.124 0.000 2.369 137 D HA -0.045 4.595 4.640 0.000 0.000 0.211 137 D C 0.290 176.796 176.300 0.345 0.000 1.077 137 D CA -0.151 53.971 54.000 0.204 0.000 0.842 137 D CB -0.522 40.393 40.800 0.192 0.000 0.947 137 D HN 0.064 nan 8.370 nan 0.000 0.509 138 Y N 2.329 122.678 120.300 0.081 0.000 2.301 138 Y HA 0.269 4.819 4.550 0.000 0.000 0.328 138 Y C 1.363 177.299 175.900 0.061 0.000 1.242 138 Y CA -1.547 56.591 58.100 0.062 0.000 1.323 138 Y CB 0.702 39.189 38.460 0.045 0.000 1.266 138 Y HN -0.052 nan 8.280 nan 0.000 0.527 139 R N 0.918 121.525 120.500 0.179 0.000 2.428 139 R HA 0.653 4.993 4.340 0.000 0.000 0.294 139 R C -1.579 174.796 176.300 0.124 0.000 1.000 139 R CA -0.747 55.437 56.100 0.139 0.000 0.960 139 R CB 0.804 31.171 30.300 0.112 0.000 1.076 139 R HN 0.359 nan 8.270 nan 0.000 0.475 140 V N 3.829 123.812 119.914 0.116 0.000 2.455 140 V HA 0.181 4.301 4.120 0.000 0.000 0.273 140 V C -0.131 175.966 176.094 0.005 0.000 1.045 140 V CA -0.387 61.972 62.300 0.098 0.000 0.976 140 V CB 1.216 33.132 31.823 0.154 0.000 0.993 140 V HN 0.538 nan 8.190 nan 0.000 0.475 141 V N 6.192 126.119 119.914 0.023 0.000 2.487 141 V HA 0.533 4.653 4.120 0.000 0.000 0.298 141 V C -0.685 175.483 176.094 0.123 0.000 1.028 141 V CA -0.570 61.691 62.300 -0.066 0.000 0.860 141 V CB 1.720 33.361 31.823 -0.303 0.000 0.991 141 V HN 0.604 nan 8.190 nan 0.000 0.427 142 F N 2.400 122.323 119.950 -0.044 0.000 2.443 142 F HA 0.782 5.309 4.527 0.000 0.000 0.335 142 F C 0.503 176.318 175.800 0.025 0.000 1.104 142 F CA -0.942 57.058 58.000 -0.000 0.000 1.013 142 F CB 1.911 40.952 39.000 0.068 0.000 1.136 142 F HN 0.420 nan 8.300 nan 0.000 0.470 143 T N 0.689 115.392 114.554 0.248 0.000 2.864 143 T HA 0.863 5.213 4.350 0.000 0.000 0.299 143 T C -0.691 174.155 174.700 0.244 0.000 1.166 143 T CA -0.465 61.777 62.100 0.237 0.000 1.007 143 T CB 1.928 70.935 68.868 0.232 0.000 1.219 143 T HN 1.012 nan 8.240 nan 0.000 0.506 144 G N 1.446 110.410 108.800 0.273 0.000 2.489 144 G HA2 0.447 4.407 3.960 0.000 0.000 0.291 144 G HA3 0.447 4.407 3.960 0.000 0.000 0.291 144 G C -2.081 172.996 174.900 0.294 0.000 1.487 144 G CA -0.642 44.592 45.100 0.224 0.000 0.795 144 G HN 0.922 nan 8.290 nan 0.000 0.513 145 H N 0.515 119.667 119.070 0.137 0.000 2.524 145 H HA 0.711 5.267 4.556 0.000 0.000 0.353 145 H C 0.729 176.097 175.328 0.066 0.000 1.136 145 H CA 0.553 56.669 56.048 0.114 0.000 1.193 145 H CB 2.008 31.849 29.762 0.131 0.000 1.558 145 H HN 1.008 nan 8.280 nan 0.000 0.515 146 S N 1.683 117.039 115.700 -0.573 0.000 4.064 146 S HA -0.333 4.137 4.470 0.000 0.000 0.625 146 S C 1.497 175.866 174.600 -0.385 0.000 2.010 146 S CA 1.309 59.272 58.200 -0.397 0.000 4.186 146 S CB -1.274 61.683 63.200 -0.406 0.000 0.211 146 S HN 0.701 nan 8.310 nan 0.000 0.605 147 L N 2.680 123.494 121.223 -0.682 0.000 2.187 147 L HA 0.141 4.481 4.340 0.000 0.000 0.213 147 L C 2.254 178.855 176.870 -0.449 0.000 1.100 147 L CA 3.005 57.417 54.840 -0.714 0.000 0.765 147 L CB -1.266 40.212 42.059 -0.968 0.000 0.904 147 L HN 0.669 nan 8.230 nan 0.000 0.437 148 G N -1.105 107.522 108.800 -0.287 0.000 2.422 148 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 148 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 148 G C 1.506 176.314 174.900 -0.153 0.000 1.140 148 G CA 0.448 45.459 45.100 -0.148 0.000 0.775 148 G HN 0.582 nan 8.290 nan 0.000 0.545 149 G N 1.065 109.782 108.800 -0.140 0.000 2.422 149 G HA2 0.058 4.018 3.960 0.000 0.000 0.218 149 G HA3 0.058 4.018 3.960 0.000 0.000 0.218 149 G C 1.990 176.767 174.900 -0.206 0.000 1.146 149 G CA 1.454 46.489 45.100 -0.109 0.000 0.769 149 G HN 0.598 nan 8.290 nan 0.000 0.547 150 A N 0.475 123.090 122.820 -0.342 0.000 1.898 150 A HA 0.165 4.485 4.320 0.000 0.000 0.216 150 A C 2.420 179.757 177.584 -0.412 0.000 1.181 150 A CA 1.061 52.829 52.037 -0.448 0.000 0.620 150 A CB -0.356 18.031 19.000 -1.021 0.000 0.819 150 A HN 0.344 nan 8.150 nan 0.000 0.442 151 L N -0.768 120.151 121.223 -0.508 0.000 2.017 151 L HA -0.200 4.140 4.340 0.000 0.000 0.208 151 L C 3.141 179.454 176.870 -0.929 0.000 1.073 151 L CA 1.089 55.499 54.840 -0.718 0.000 0.745 151 L CB -0.580 40.911 42.059 -0.947 0.000 0.894 151 L HN 0.449 nan 8.230 nan 0.000 0.432 152 A N -0.269 122.163 122.820 -0.646 0.000 1.865 152 A HA -0.224 4.096 4.320 0.000 0.000 0.217 152 A C 2.355 179.858 177.584 -0.135 0.000 1.191 152 A CA 2.467 54.383 52.037 -0.201 0.000 0.623 152 A CB -1.049 18.010 19.000 0.099 0.000 0.826 152 A HN 0.398 nan 8.150 nan 0.000 0.444 153 T N -0.153 114.309 114.554 -0.153 0.000 2.635 153 T HA -0.165 4.185 4.350 0.000 0.000 0.267 153 T C 1.890 176.526 174.700 -0.107 0.000 1.040 153 T CA 1.810 63.838 62.100 -0.120 0.000 1.156 153 T CB -0.643 68.154 68.868 -0.119 0.000 0.863 153 T HN 0.154 nan 8.240 nan 0.000 0.430 154 V N 1.748 121.590 119.914 -0.121 0.000 2.287 154 V HA -0.200 3.920 4.120 0.000 0.000 0.248 154 V C 2.908 178.809 176.094 -0.321 0.000 1.053 154 V CA 1.783 64.058 62.300 -0.042 0.000 1.027 154 V CB -1.285 30.559 31.823 0.034 0.000 0.646 154 V HN 0.565 nan 8.190 nan 0.000 0.447 155 A N 0.448 122.798 122.820 -0.783 0.000 1.902 155 A HA -0.101 4.219 4.320 0.000 0.000 0.217 155 A C 2.417 179.919 177.584 -0.136 0.000 1.181 155 A CA 1.988 53.313 52.037 -1.186 0.000 0.623 155 A CB -1.214 16.862 19.000 -1.540 0.000 0.818 155 A HN 0.541 nan 8.150 nan 0.000 0.443 156 G N -0.659 108.179 108.800 0.064 0.000 2.408 156 G HA2 0.042 4.002 3.960 0.000 0.000 0.217 156 G HA3 0.042 4.002 3.960 0.000 0.000 0.217 156 G C 1.709 176.611 174.900 0.003 0.000 1.150 156 G CA 1.323 46.423 45.100 0.001 0.000 0.776 156 G HN 0.787 nan 8.290 nan 0.000 0.542 157 A N 0.691 123.548 122.820 0.061 0.000 1.933 157 A HA -0.047 4.273 4.320 0.000 0.000 0.218 157 A C 2.078 179.825 177.584 0.271 0.000 1.175 157 A CA 2.202 54.371 52.037 0.220 0.000 0.628 157 A CB -0.403 18.826 19.000 0.382 0.000 0.814 157 A HN 0.351 nan 8.150 nan 0.000 0.444 158 D N -0.213 120.324 120.400 0.230 0.000 2.120 158 D HA -0.036 4.604 4.640 0.000 0.000 0.202 158 D C 1.827 178.285 176.300 0.263 0.000 0.972 158 D CA 1.010 55.183 54.000 0.287 0.000 0.837 158 D CB -0.177 40.907 40.800 0.473 0.000 0.989 158 D HN 0.375 nan 8.370 nan 0.000 0.469 159 L N -0.160 121.229 121.223 0.277 0.000 2.313 159 L HA 0.080 4.420 4.340 0.000 0.000 0.214 159 L C 1.407 178.286 176.870 0.015 0.000 1.119 159 L CA 0.170 55.154 54.840 0.240 0.000 0.809 159 L CB -0.197 42.130 42.059 0.446 0.000 0.933 159 L HN -0.081 nan 8.230 nan 0.000 0.449 160 R N 0.044 120.517 120.500 -0.045 0.000 2.861 160 R HA 0.146 4.486 4.340 0.000 0.000 0.268 160 R C 1.093 177.320 176.300 -0.122 0.000 1.027 160 R CA 0.899 56.905 56.100 -0.156 0.000 1.163 160 R CB -0.017 30.214 30.300 -0.114 0.000 1.060 160 R HN 0.268 nan 8.270 nan 0.000 0.483 161 G N 0.932 109.634 108.800 -0.165 0.000 2.147 161 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 161 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 161 G C -0.078 174.763 174.900 -0.098 0.000 1.005 161 G CA 0.445 45.487 45.100 -0.098 0.000 0.713 161 G HN 0.790 nan 8.290 nan 0.000 0.515 162 N N -0.420 118.164 118.700 -0.194 0.000 2.365 162 N HA 0.458 5.198 4.740 0.000 0.000 0.257 162 N C 1.468 176.924 175.510 -0.090 0.000 1.287 162 N CA 0.558 53.538 53.050 -0.116 0.000 0.882 162 N CB 0.706 39.154 38.487 -0.065 0.000 1.250 162 N HN 1.047 nan 8.380 nan 0.000 0.507 163 G N 0.737 109.480 108.800 -0.097 0.000 2.339 163 G HA2 -0.247 3.713 3.960 0.000 0.000 0.209 163 G HA3 -0.247 3.713 3.960 0.000 0.000 0.209 163 G C -0.406 174.553 174.900 0.098 0.000 1.015 163 G CA -0.017 45.110 45.100 0.045 0.000 0.635 163 G HN 0.374 nan 8.290 nan 0.000 0.499 164 Y N 1.261 121.574 120.300 0.022 0.000 2.425 164 Y HA 0.800 5.350 4.550 0.000 0.000 0.344 164 Y C -0.637 175.253 175.900 -0.016 0.000 0.969 164 Y CA -2.352 55.757 58.100 0.015 0.000 1.052 164 Y CB 0.996 39.475 38.460 0.032 0.000 1.215 164 Y HN -0.047 nan 8.280 nan 0.000 0.451 165 D N 3.296 123.721 120.400 0.041 0.000 2.399 165 D HA 0.321 4.961 4.640 0.000 0.000 0.241 165 D C -0.507 175.771 176.300 -0.036 0.000 1.133 165 D CA 0.451 54.425 54.000 -0.043 0.000 0.890 165 D CB 1.164 41.955 40.800 -0.014 0.000 1.201 165 D HN 0.646 nan 8.370 nan 0.000 0.432 166 I N 2.312 122.782 120.570 -0.167 0.000 2.466 166 I HA 0.114 4.284 4.170 0.000 0.000 0.279 166 I C -0.359 175.591 176.117 -0.277 0.000 1.033 166 I CA -0.823 60.298 61.300 -0.299 0.000 1.123 166 I CB 1.315 38.981 38.000 -0.557 0.000 1.237 166 I HN -0.007 nan 8.210 nan 0.000 0.460 167 D N 5.228 125.522 120.400 -0.177 0.000 2.304 167 D HA 0.400 5.040 4.640 0.000 0.000 0.247 167 D C -0.326 175.865 176.300 -0.182 0.000 1.089 167 D CA 0.009 53.915 54.000 -0.156 0.000 0.910 167 D CB 2.398 43.219 40.800 0.035 0.000 1.199 167 D HN 0.038 nan 8.370 nan 0.000 0.426 168 V N 2.360 122.128 119.914 -0.243 0.000 2.531 168 V HA 0.400 4.520 4.120 0.000 0.000 0.301 168 V C -0.789 175.166 176.094 -0.232 0.000 1.034 168 V CA -0.764 61.453 62.300 -0.137 0.000 0.865 168 V CB 1.232 32.972 31.823 -0.138 0.000 0.995 168 V HN 0.322 nan 8.190 nan 0.000 0.424 169 F N 2.872 122.765 119.950 -0.096 0.000 2.445 169 F HA 0.605 5.133 4.527 0.000 0.000 0.348 169 F C 0.509 176.170 175.800 -0.231 0.000 1.125 169 F CA -0.419 57.498 58.000 -0.139 0.000 0.983 169 F CB 2.149 41.115 39.000 -0.057 0.000 1.198 169 F HN 0.488 nan 8.300 nan 0.000 0.436 170 S N 2.210 117.751 115.700 -0.266 0.000 2.501 170 S HA 0.727 5.197 4.470 0.000 0.000 0.301 170 S C -1.437 172.787 174.600 -0.627 0.000 1.096 170 S CA -0.718 57.318 58.200 -0.273 0.000 1.063 170 S CB 1.187 64.299 63.200 -0.147 0.000 1.042 170 S HN 0.419 nan 8.310 nan 0.000 0.494 171 Y N 0.637 120.892 120.300 -0.074 0.000 2.338 171 Y HA 0.589 5.139 4.550 0.000 0.000 0.328 171 Y C 1.142 176.803 175.900 -0.398 0.000 0.965 171 Y CA -0.191 57.715 58.100 -0.324 0.000 1.208 171 Y CB 1.566 39.789 38.460 -0.395 0.000 1.132 171 Y HN 1.216 nan 8.280 nan 0.000 0.469 172 G N 1.827 110.505 108.800 -0.203 0.000 2.198 172 G HA2 -0.156 3.804 3.960 0.000 0.000 0.260 172 G HA3 -0.156 3.804 3.960 0.000 0.000 0.260 172 G C 0.209 175.199 174.900 0.151 0.000 1.025 172 G CA 0.007 45.197 45.100 0.149 0.000 0.769 172 G HN 0.984 nan 8.290 nan 0.000 0.507 173 A N 0.622 123.472 122.820 0.050 0.000 2.425 173 A HA 0.725 5.045 4.320 0.000 0.000 0.249 173 A C -0.852 176.825 177.584 0.156 0.000 1.084 173 A CA -0.622 51.437 52.037 0.037 0.000 0.781 173 A CB 0.664 19.651 19.000 -0.021 0.000 1.019 173 A HN 0.304 nan 8.150 nan 0.000 0.490 174 P HA 0.202 nan 4.420 nan 0.000 0.276 174 P C -0.524 176.866 177.300 0.151 0.000 1.261 174 P CA -0.472 62.732 63.100 0.172 0.000 0.800 174 P CB 0.590 32.428 31.700 0.230 0.000 1.066 175 R N -0.079 120.370 120.500 -0.085 0.000 2.643 175 R HA 0.194 4.534 4.340 0.000 0.000 0.270 175 R C 0.652 177.058 176.300 0.176 0.000 1.061 175 R CA -0.295 55.655 56.100 -0.250 0.000 1.107 175 R CB 0.231 30.305 30.300 -0.377 0.000 0.999 175 R HN 0.271 nan 8.270 nan 0.000 0.460 176 V N 1.251 121.353 119.914 0.312 0.000 3.477 176 V HA 0.271 4.391 4.120 0.000 0.000 0.297 176 V C 0.481 176.976 176.094 0.668 0.000 1.433 176 V CA 1.044 63.669 62.300 0.541 0.000 1.052 176 V CB 0.756 32.781 31.823 0.337 0.000 0.895 176 V HN 1.072 nan 8.190 nan 0.000 0.438 177 G N 0.615 109.759 108.800 0.573 0.000 2.356 177 G HA2 0.146 4.106 3.960 0.000 0.000 0.281 177 G HA3 0.146 4.106 3.960 0.000 0.000 0.281 177 G C -1.137 173.767 174.900 0.007 0.000 1.246 177 G CA -0.099 45.179 45.100 0.297 0.000 0.889 177 G HN 0.303 nan 8.290 nan 0.000 0.486 178 N N -0.581 118.119 118.700 0.001 0.000 2.418 178 N HA 0.407 5.147 4.740 0.000 0.000 0.283 178 N C 1.263 176.805 175.510 0.053 0.000 1.267 178 N CA -0.317 52.699 53.050 -0.057 0.000 0.975 178 N CB 0.654 39.089 38.487 -0.087 0.000 1.167 178 N HN 0.591 nan 8.380 nan 0.000 0.581 179 R N -0.282 120.232 120.500 0.025 0.000 2.083 179 R HA -0.033 4.307 4.340 0.000 0.000 0.237 179 R C 1.887 178.235 176.300 0.080 0.000 1.137 179 R CA 2.096 58.223 56.100 0.044 0.000 0.951 179 R CB -1.263 29.049 30.300 0.021 0.000 0.851 179 R HN 0.716 nan 8.270 nan 0.000 0.434 180 A N -0.119 122.749 122.820 0.081 0.000 1.873 180 A HA -0.203 4.117 4.320 0.000 0.000 0.218 180 A C 2.189 179.908 177.584 0.225 0.000 1.193 180 A CA 1.709 53.814 52.037 0.112 0.000 0.629 180 A CB -1.001 18.038 19.000 0.064 0.000 0.826 180 A HN 0.485 nan 8.150 nan 0.000 0.447 181 F N 0.775 120.747 119.950 0.036 0.000 2.234 181 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 181 F C 2.528 178.414 175.800 0.143 0.000 1.087 181 F CA 0.445 58.496 58.000 0.086 0.000 1.340 181 F CB -0.733 38.291 39.000 0.041 0.000 1.031 181 F HN 0.263 nan 8.300 nan 0.000 0.500 182 A N -0.159 122.727 122.820 0.110 0.000 1.902 182 A HA -0.200 4.120 4.320 0.000 0.000 0.217 182 A C 2.185 179.776 177.584 0.012 0.000 1.181 182 A CA 1.806 53.847 52.037 0.007 0.000 0.623 182 A CB -0.811 18.212 19.000 0.039 0.000 0.818 182 A HN 0.457 nan 8.150 nan 0.000 0.443 183 E N -1.524 118.717 120.200 0.069 0.000 2.106 183 E HA -0.129 4.221 4.350 0.000 0.000 0.192 183 E C 1.675 178.314 176.600 0.064 0.000 0.984 183 E CA 1.078 57.510 56.400 0.054 0.000 0.806 183 E CB -0.235 29.509 29.700 0.073 0.000 0.750 183 E HN 0.676 nan 8.360 nan 0.000 0.458 184 F N 1.047 120.999 119.950 0.004 0.000 2.095 184 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 184 F C 1.721 177.481 175.800 -0.066 0.000 1.104 184 F CA 1.348 59.356 58.000 0.015 0.000 1.232 184 F CB -0.016 39.070 39.000 0.144 0.000 0.987 184 F HN -0.065 nan 8.300 nan 0.000 0.475 185 L N -0.718 120.429 121.223 -0.126 0.000 2.376 185 L HA -0.137 4.203 4.340 0.000 0.000 0.219 185 L C 2.098 178.829 176.870 -0.233 0.000 1.133 185 L CA 1.215 55.904 54.840 -0.252 0.000 0.816 185 L CB -0.921 40.970 42.059 -0.279 0.000 0.933 185 L HN 0.130 nan 8.230 nan 0.000 0.449 186 T N -1.602 112.849 114.554 -0.172 0.000 2.851 186 T HA -0.075 4.275 4.350 0.000 0.000 0.262 186 T C 1.421 176.018 174.700 -0.171 0.000 1.043 186 T CA 1.022 63.034 62.100 -0.146 0.000 1.140 186 T CB 0.205 69.019 68.868 -0.090 0.000 0.872 186 T HN 0.128 nan 8.240 nan 0.000 0.446 187 V N 1.037 120.833 119.914 -0.198 0.000 3.085 187 V HA 0.329 4.449 4.120 0.000 0.000 0.345 187 V C 0.137 176.076 176.094 -0.258 0.000 1.397 187 V CA -0.362 61.826 62.300 -0.187 0.000 1.165 187 V CB 0.084 31.836 31.823 -0.119 0.000 1.153 187 V HN 0.343 nan 8.190 nan 0.000 0.495 188 Q N 1.296 120.866 119.800 -0.383 0.000 2.314 188 Q HA 0.307 4.647 4.340 0.000 0.000 0.258 188 Q C 0.322 176.158 176.000 -0.275 0.000 0.954 188 Q CA 0.083 55.621 55.803 -0.442 0.000 0.890 188 Q CB 1.246 29.586 28.738 -0.662 0.000 1.210 188 Q HN 0.669 nan 8.270 nan 0.000 0.410 189 T N -0.477 113.953 114.554 -0.207 0.000 2.884 189 T HA 0.621 4.971 4.350 0.000 0.000 0.277 189 T C 0.792 175.404 174.700 -0.147 0.000 0.976 189 T CA -0.047 61.963 62.100 -0.150 0.000 0.956 189 T CB 1.284 70.091 68.868 -0.103 0.000 1.113 189 T HN 0.908 nan 8.240 nan 0.000 0.554 190 G N -1.127 107.600 108.800 -0.122 0.000 2.149 190 G HA2 0.385 4.345 3.960 0.000 0.000 0.235 190 G HA3 0.385 4.345 3.960 0.000 0.000 0.235 190 G C 0.486 175.297 174.900 -0.149 0.000 1.018 190 G CA -0.083 44.941 45.100 -0.126 0.000 0.728 190 G HN 2.194 nan 8.290 nan 0.000 0.508 191 G N -2.308 106.403 108.800 -0.148 0.000 2.312 191 G HA2 0.551 4.511 3.960 0.000 0.000 0.347 191 G HA3 0.551 4.511 3.960 0.000 0.000 0.347 191 G C -0.641 174.125 174.900 -0.223 0.000 1.564 191 G CA 0.237 45.234 45.100 -0.170 0.000 0.981 191 G HN 1.112 nan 8.290 nan 0.000 0.678 192 T N 0.746 115.135 114.554 -0.274 0.000 2.867 192 T HA 0.591 4.941 4.350 0.000 0.000 0.282 192 T C -0.257 174.076 174.700 -0.613 0.000 1.000 192 T CA -0.375 61.443 62.100 -0.471 0.000 1.042 192 T CB 1.633 70.120 68.868 -0.635 0.000 0.973 192 T HN 1.115 nan 8.240 nan 0.000 0.465 193 L N 3.693 124.553 121.223 -0.605 0.000 2.280 193 L HA 0.516 4.856 4.340 0.000 0.000 0.287 193 L C -1.709 174.802 176.870 -0.598 0.000 1.023 193 L CA -0.720 53.816 54.840 -0.507 0.000 0.819 193 L CB 0.122 41.990 42.059 -0.318 0.000 1.212 193 L HN 0.583 nan 8.230 nan 0.000 0.420 194 Y N 4.698 124.731 120.300 -0.446 0.000 2.478 194 Y HA 0.486 5.036 4.550 0.000 0.000 0.329 194 Y C 0.303 175.996 175.900 -0.345 0.000 0.967 194 Y CA -0.480 57.394 58.100 -0.376 0.000 1.255 194 Y CB 0.773 38.832 38.460 -0.668 0.000 1.103 194 Y HN 0.532 nan 8.280 nan 0.000 0.497 195 R N 4.354 124.833 120.500 -0.035 0.000 2.205 195 R HA 0.512 4.852 4.340 0.000 0.000 0.342 195 R C -1.150 175.129 176.300 -0.035 0.000 1.058 195 R CA -0.285 55.756 56.100 -0.098 0.000 0.904 195 R CB 0.215 30.459 30.300 -0.093 0.000 1.089 195 R HN 0.692 nan 8.270 nan 0.000 0.471 196 I N 3.779 124.248 120.570 -0.169 0.000 2.377 196 I HA 0.266 4.436 4.170 0.000 0.000 0.293 196 I C 0.402 176.650 176.117 0.218 0.000 0.987 196 I CA -0.378 60.917 61.300 -0.009 0.000 1.185 196 I CB 2.060 39.934 38.000 -0.209 0.000 1.341 196 I HN 0.631 nan 8.210 nan 0.000 0.455 197 T N 1.329 116.125 114.554 0.403 0.000 2.916 197 T HA 0.450 4.800 4.350 0.000 0.000 0.292 197 T C -0.886 174.193 174.700 0.632 0.000 1.064 197 T CA -0.744 61.698 62.100 0.570 0.000 1.011 197 T CB 1.950 71.033 68.868 0.358 0.000 1.152 197 T HN 0.617 nan 8.240 nan 0.000 0.510 198 H N 1.116 120.414 119.070 0.381 0.000 2.689 198 H HA 0.353 4.909 4.556 0.000 0.000 0.346 198 H C 0.994 176.446 175.328 0.207 0.000 1.037 198 H CA 0.158 56.215 56.048 0.014 0.000 1.234 198 H CB 1.480 30.875 29.762 -0.613 0.000 1.572 198 H HN 1.240 nan 8.280 nan 0.000 0.524 199 T N 2.870 117.273 114.554 -0.252 0.000 11.819 199 T HA -0.400 3.950 4.350 0.000 0.000 0.359 199 T C 0.948 175.820 174.700 0.286 0.000 1.503 199 T CA 1.868 63.915 62.100 -0.088 0.000 2.035 199 T CB -1.247 67.306 68.868 -0.525 0.000 2.410 199 T HN 0.796 nan 8.240 nan 0.000 0.441 200 N N 2.045 120.792 118.700 0.079 0.000 2.401 200 N HA 0.238 4.978 4.740 0.000 0.000 0.264 200 N C -0.605 174.984 175.510 0.132 0.000 1.238 200 N CA 0.211 53.336 53.050 0.126 0.000 0.889 200 N CB 0.019 38.560 38.487 0.089 0.000 1.196 200 N HN 0.824 nan 8.380 nan 0.000 0.511 201 D N 1.067 121.580 120.400 0.187 0.000 2.533 201 D HA -0.086 4.554 4.640 0.000 0.000 0.236 201 D C 1.175 177.599 176.300 0.207 0.000 1.137 201 D CA -0.098 54.067 54.000 0.275 0.000 0.867 201 D CB 0.737 41.812 40.800 0.458 0.000 1.170 201 D HN 0.299 nan 8.370 nan 0.000 0.474 202 I N 3.708 124.372 120.570 0.156 0.000 2.493 202 I HA -0.231 3.939 4.170 0.000 0.000 0.254 202 I C 1.636 177.788 176.117 0.059 0.000 1.160 202 I CA 0.640 61.993 61.300 0.088 0.000 1.445 202 I CB 0.301 38.338 38.000 0.062 0.000 1.086 202 I HN 0.369 nan 8.210 nan 0.000 0.433 203 V N 1.934 121.872 119.914 0.041 0.000 2.307 203 V HA -0.112 4.008 4.120 0.000 0.000 0.245 203 V C -0.496 175.669 176.094 0.118 0.000 1.045 203 V CA 1.671 63.976 62.300 0.008 0.000 1.024 203 V CB -2.303 29.368 31.823 -0.252 0.000 0.651 203 V HN 0.365 nan 8.190 nan 0.000 0.449 204 P HA -0.077 nan 4.420 nan 0.000 0.231 204 P C 1.178 178.655 177.300 0.294 0.000 1.158 204 P CA 1.011 64.292 63.100 0.302 0.000 0.763 204 P CB -0.148 31.671 31.700 0.199 0.000 0.805 205 R N -1.144 119.433 120.500 0.128 0.000 2.356 205 R HA 0.300 4.640 4.340 0.000 0.000 0.234 205 R C 0.237 176.503 176.300 -0.056 0.000 0.929 205 R CA 0.147 56.276 56.100 0.048 0.000 1.084 205 R CB -0.079 30.242 30.300 0.036 0.000 1.105 205 R HN 0.205 nan 8.270 nan 0.000 0.515 206 L N -0.213 120.948 121.223 -0.103 0.000 2.434 206 L HA 0.504 4.844 4.340 0.000 0.000 0.260 206 L C -2.524 174.126 176.870 -0.367 0.000 0.983 206 L CA -2.714 51.961 54.840 -0.275 0.000 0.820 206 L CB 2.727 44.667 42.059 -0.199 0.000 1.361 206 L HN -0.224 nan 8.230 nan 0.000 0.410 207 P HA 0.126 nan 4.420 nan 0.000 0.271 207 P C -2.530 174.372 177.300 -0.664 0.000 1.244 207 P CA -0.838 61.590 63.100 -1.121 0.000 0.793 207 P CB -0.099 30.651 31.700 -1.583 0.000 0.984 208 P HA 0.076 nan 4.420 nan 0.000 0.270 208 P C 0.971 178.274 177.300 0.005 0.000 1.227 208 P CA 0.075 63.105 63.100 -0.117 0.000 0.788 208 P CB 0.366 32.123 31.700 0.094 0.000 0.926 209 R N 1.062 121.569 120.500 0.011 0.000 2.189 209 R HA -0.112 4.229 4.340 0.000 0.000 0.223 209 R C 0.978 177.287 176.300 0.015 0.000 1.092 209 R CA 1.323 57.447 56.100 0.040 0.000 0.989 209 R CB -0.536 29.768 30.300 0.007 0.000 0.876 209 R HN 0.543 nan 8.270 nan 0.000 0.457 210 E N -0.432 119.735 120.200 -0.055 0.000 2.494 210 E HA -0.005 4.345 4.350 0.000 0.000 0.193 210 E C 0.273 176.622 176.600 -0.418 0.000 1.074 210 E CA 0.398 56.667 56.400 -0.219 0.000 0.867 210 E CB -0.112 29.415 29.700 -0.289 0.000 0.924 210 E HN 0.254 nan 8.360 nan 0.000 0.502 211 F N -0.717 119.269 119.950 0.059 0.000 2.661 211 F HA 0.345 4.872 4.527 0.000 0.000 0.306 211 F C 1.312 177.206 175.800 0.158 0.000 1.094 211 F CA -0.039 58.044 58.000 0.139 0.000 1.254 211 F CB 1.164 40.255 39.000 0.152 0.000 1.040 211 F HN 0.069 nan 8.300 nan 0.000 0.562 212 G N -0.238 108.654 108.800 0.154 0.000 2.141 212 G HA2 -0.264 3.696 3.960 0.000 0.000 0.195 212 G HA3 -0.264 3.696 3.960 0.000 0.000 0.195 212 G C -0.473 174.333 174.900 -0.158 0.000 1.012 212 G CA -0.652 44.426 45.100 -0.037 0.000 0.696 212 G HN 0.253 nan 8.290 nan 0.000 0.508 213 Y N 0.376 120.676 120.300 0.000 0.000 2.457 213 Y HA 0.770 5.320 4.550 0.000 0.000 0.333 213 Y C 0.741 176.614 175.900 -0.045 0.000 1.119 213 Y CA -0.558 57.531 58.100 -0.018 0.000 1.143 213 Y CB 2.313 40.737 38.460 -0.060 0.000 1.230 213 Y HN 0.141 nan 8.280 nan 0.000 0.469 214 S N 0.235 115.989 115.700 0.090 0.000 2.595 214 S HA 0.403 4.873 4.470 0.000 0.000 0.281 214 S C -1.611 172.992 174.600 0.006 0.000 1.117 214 S CA -0.806 57.418 58.200 0.041 0.000 0.873 214 S CB 1.151 64.377 63.200 0.044 0.000 1.108 214 S HN 0.505 nan 8.310 nan 0.000 0.477 215 H N 1.467 120.561 119.070 0.040 0.000 2.467 215 H HA 0.442 4.998 4.556 -0.000 0.000 0.331 215 H C 0.363 175.677 175.328 -0.024 0.000 1.120 215 H CA -0.349 55.706 56.048 0.011 0.000 1.270 215 H CB 1.416 31.175 29.762 -0.005 0.000 1.466 215 H HN 0.732 nan 8.280 nan 0.000 0.504 216 S N 1.809 117.584 115.700 0.125 0.000 2.589 216 S HA 0.174 4.644 4.470 0.000 0.000 0.265 216 S C 0.571 175.159 174.600 -0.020 0.000 1.342 216 S CA -0.710 57.490 58.200 -0.000 0.000 1.005 216 S CB 1.151 64.310 63.200 -0.070 0.000 0.909 216 S HN 0.518 nan 8.310 nan 0.000 0.555 217 S N 1.401 117.068 115.700 -0.055 0.000 2.536 217 S HA 0.748 5.218 4.470 0.000 0.000 0.298 217 S C -2.641 171.902 174.600 -0.096 0.000 1.083 217 S CA -1.668 56.488 58.200 -0.074 0.000 0.995 217 S CB 1.197 64.360 63.200 -0.062 0.000 1.058 217 S HN 0.719 nan 8.310 nan 0.000 0.488 218 P HA 0.446 nan 4.420 nan 0.000 0.321 218 P C -1.201 176.013 177.300 -0.144 0.000 1.304 218 P CA -0.502 62.514 63.100 -0.140 0.000 0.759 218 P CB 0.650 32.221 31.700 -0.216 0.000 1.385 219 E N -1.093 118.986 120.200 -0.201 0.000 2.222 219 E HA 0.361 4.711 4.350 0.000 0.000 0.267 219 E C -1.495 175.000 176.600 -0.174 0.000 0.884 219 E CA -0.636 55.686 56.400 -0.130 0.000 0.764 219 E CB 1.141 30.768 29.700 -0.122 0.000 1.169 219 E HN 0.302 nan 8.360 nan 0.000 0.413 220 Y N 2.988 123.354 120.300 0.110 0.000 2.464 220 Y HA 0.254 4.804 4.550 0.000 0.000 0.326 220 Y C -0.790 175.288 175.900 0.296 0.000 0.969 220 Y CA -0.796 57.432 58.100 0.215 0.000 1.270 220 Y CB 0.713 39.280 38.460 0.179 0.000 1.103 220 Y HN 0.474 nan 8.280 nan 0.000 0.491 221 W N 6.290 127.705 121.300 0.192 0.000 2.335 221 W HA 0.569 5.229 4.660 0.000 0.000 0.307 221 W C -1.017 175.603 176.519 0.169 0.000 1.117 221 W CA -1.840 55.595 57.345 0.150 0.000 1.228 221 W CB 0.529 30.036 29.460 0.079 0.000 1.240 221 W HN 0.369 nan 8.180 nan 0.000 0.468 222 I N 8.073 128.615 120.570 -0.047 0.000 2.337 222 I HA 0.071 4.241 4.170 0.000 0.000 0.291 222 I C 1.103 176.871 176.117 -0.582 0.000 1.046 222 I CA -0.011 61.179 61.300 -0.184 0.000 1.324 222 I CB 0.951 38.906 38.000 -0.075 0.000 1.409 222 I HN 0.453 nan 8.210 nan 0.000 0.494 223 K N 3.203 123.247 120.400 -0.594 0.000 2.284 223 K HA 0.051 4.371 4.320 0.000 0.000 0.198 223 K C 0.850 177.238 176.600 -0.352 0.000 1.048 223 K CA 0.163 56.003 56.287 -0.745 0.000 0.987 223 K CB 0.097 32.225 32.500 -0.620 0.000 0.800 223 K HN 0.720 nan 8.250 nan 0.000 0.486 224 S N 1.226 116.825 115.700 -0.169 0.000 2.552 224 S HA 0.146 4.616 4.470 0.000 0.000 0.289 224 S C 0.723 175.338 174.600 0.025 0.000 1.304 224 S CA -0.663 57.499 58.200 -0.063 0.000 1.063 224 S CB 0.795 63.989 63.200 -0.010 0.000 0.848 224 S HN 0.254 nan 8.310 nan 0.000 0.499 225 G N 2.179 110.967 108.800 -0.021 0.000 2.614 225 G HA2 0.360 4.320 3.960 0.000 0.000 0.239 225 G HA3 0.360 4.320 3.960 0.000 0.000 0.239 225 G C 0.051 174.947 174.900 -0.007 0.000 1.240 225 G CA -0.662 44.429 45.100 -0.016 0.000 0.842 225 G HN 0.883 nan 8.290 nan 0.000 0.584 226 T N 1.455 116.011 114.554 0.003 0.000 2.923 226 T HA 0.075 4.425 4.350 0.000 0.000 0.304 226 T C 1.438 175.657 174.700 -0.803 0.000 1.044 226 T CA 0.963 62.918 62.100 -0.241 0.000 1.141 226 T CB -0.002 68.827 68.868 -0.065 0.000 1.023 226 T HN 0.768 nan 8.240 nan 0.000 0.533 227 L N 0.160 120.146 121.223 -2.063 0.000 5.081 227 L HA -0.169 4.171 4.340 0.000 0.000 0.423 227 L C 0.028 176.338 176.870 -0.934 0.000 1.019 227 L CA 0.119 53.748 54.840 -2.018 0.000 1.223 227 L CB -1.975 39.509 42.059 -0.958 0.000 1.940 227 L HN 0.426 nan 8.230 nan 0.000 0.675 228 V N 0.526 120.110 119.914 -0.550 0.000 2.459 228 V HA 0.468 4.588 4.120 0.000 0.000 0.295 228 V C -1.659 174.547 176.094 0.187 0.000 1.029 228 V CA -1.468 60.773 62.300 -0.100 0.000 0.874 228 V CB 1.505 33.275 31.823 -0.088 0.000 0.985 228 V HN -0.109 nan 8.190 nan 0.000 0.438 229 P HA 0.080 nan 4.420 nan 0.000 0.267 229 P C -0.574 176.845 177.300 0.199 0.000 1.200 229 P CA 0.131 63.377 63.100 0.243 0.000 0.772 229 P CB 0.608 32.413 31.700 0.175 0.000 0.855 230 V N 2.657 122.729 119.914 0.263 0.000 2.439 230 V HA 0.412 4.532 4.120 0.000 0.000 0.282 230 V C 1.014 177.339 176.094 0.385 0.000 1.039 230 V CA -0.185 62.281 62.300 0.277 0.000 0.913 230 V CB 1.052 32.985 31.823 0.183 0.000 0.983 230 V HN 0.806 nan 8.190 nan 0.000 0.460 231 T N 1.432 116.106 114.554 0.201 0.000 2.950 231 T HA 0.439 4.789 4.350 0.000 0.000 0.288 231 T C 1.010 175.682 174.700 -0.047 0.000 1.035 231 T CA -0.812 61.258 62.100 -0.049 0.000 1.028 231 T CB 1.513 70.338 68.868 -0.073 0.000 1.109 231 T HN 0.687 nan 8.240 nan 0.000 0.514 232 R N 1.149 121.408 120.500 -0.403 0.000 2.193 232 R HA -0.034 4.306 4.340 0.000 0.000 0.229 232 R C 1.158 177.496 176.300 0.064 0.000 1.110 232 R CA 1.570 57.607 56.100 -0.106 0.000 0.988 232 R CB -0.865 29.286 30.300 -0.249 0.000 0.871 232 R HN 0.655 nan 8.270 nan 0.000 0.458 233 N N 0.568 119.273 118.700 0.009 0.000 2.463 233 N HA -0.042 4.698 4.740 0.000 0.000 0.181 233 N C 0.406 175.951 175.510 0.058 0.000 1.078 233 N CA 0.620 53.692 53.050 0.036 0.000 0.902 233 N CB 0.241 38.728 38.487 0.000 0.000 0.970 233 N HN 0.224 nan 8.380 nan 0.000 0.451 234 D N 0.321 120.768 120.400 0.079 0.000 2.339 234 D HA 0.105 4.745 4.640 0.000 0.000 0.217 234 D C 0.041 176.381 176.300 0.067 0.000 1.050 234 D CA 0.385 54.412 54.000 0.046 0.000 0.856 234 D CB 0.739 41.560 40.800 0.035 0.000 0.922 234 D HN 0.307 nan 8.370 nan 0.000 0.518 235 I N 1.686 122.370 120.570 0.190 0.000 2.330 235 I HA 0.188 4.358 4.170 0.000 0.000 0.289 235 I C -0.226 176.070 176.117 0.298 0.000 1.001 235 I CA -0.635 60.835 61.300 0.284 0.000 1.193 235 I CB 2.049 40.343 38.000 0.490 0.000 1.345 235 I HN -0.407 nan 8.210 nan 0.000 0.461 236 V N 6.487 126.578 119.914 0.295 0.000 2.483 236 V HA 0.286 4.406 4.120 0.000 0.000 0.295 236 V C 0.193 176.436 176.094 0.249 0.000 1.035 236 V CA -0.853 61.612 62.300 0.274 0.000 0.896 236 V CB 2.070 34.061 31.823 0.281 0.000 0.986 236 V HN 0.632 nan 8.190 nan 0.000 0.447 237 K N 4.901 125.376 120.400 0.124 0.000 2.266 237 K HA 0.493 4.813 4.320 0.000 0.000 0.274 237 K C -1.034 175.515 176.600 -0.084 0.000 1.090 237 K CA -0.400 55.818 56.287 -0.116 0.000 0.925 237 K CB 0.357 32.763 32.500 -0.156 0.000 1.225 237 K HN 0.591 nan 8.250 nan 0.000 0.458 238 I N 4.190 124.700 120.570 -0.099 0.000 2.304 238 I HA 0.127 4.297 4.170 0.000 0.000 0.291 238 I C 0.392 176.440 176.117 -0.115 0.000 1.018 238 I CA -0.293 60.961 61.300 -0.077 0.000 1.260 238 I CB 1.174 39.125 38.000 -0.081 0.000 1.390 238 I HN 0.424 nan 8.210 nan 0.000 0.475 239 E N 4.607 124.757 120.200 -0.085 0.000 2.242 239 E HA 0.696 5.046 4.350 0.000 0.000 0.275 239 E C -0.119 176.444 176.600 -0.062 0.000 1.002 239 E CA -0.440 55.912 56.400 -0.080 0.000 0.841 239 E CB 2.048 31.712 29.700 -0.060 0.000 1.109 239 E HN 0.814 nan 8.360 nan 0.000 0.394 240 G N 2.482 111.248 108.800 -0.057 0.000 3.187 240 G HA2 -0.125 3.835 3.960 0.000 0.000 0.682 240 G HA3 -0.125 3.835 3.960 0.000 0.000 0.682 240 G C -0.396 174.483 174.900 -0.035 0.000 1.266 240 G CA -0.985 44.090 45.100 -0.041 0.000 0.902 240 G HN 0.403 nan 8.290 nan 0.000 0.589 241 I N 2.610 123.167 120.570 -0.021 0.000 2.742 241 I HA 0.019 4.189 4.170 0.000 0.000 0.287 241 I C 0.708 176.828 176.117 0.006 0.000 1.186 241 I CA 0.821 62.120 61.300 -0.002 0.000 1.417 241 I CB 0.329 38.331 38.000 0.004 0.000 1.377 241 I HN 0.739 nan 8.210 nan 0.000 0.556 242 D N 3.196 123.613 120.400 0.029 0.000 2.981 242 D HA -0.158 4.482 4.640 0.000 0.000 0.223 242 D C 0.487 176.783 176.300 -0.007 0.000 1.151 242 D CA 0.988 55.007 54.000 0.031 0.000 0.827 242 D CB -1.028 39.785 40.800 0.021 0.000 1.101 242 D HN 0.728 nan 8.370 nan 0.000 0.426 243 A N 0.331 123.132 122.820 -0.032 0.000 2.555 243 A HA 0.320 4.640 4.320 0.000 0.000 0.233 243 A C 1.611 179.143 177.584 -0.088 0.000 1.060 243 A CA 1.128 53.128 52.037 -0.062 0.000 0.759 243 A CB 0.315 19.266 19.000 -0.082 0.000 0.995 243 A HN 0.350 nan 8.150 nan 0.000 0.506 244 T N -0.780 113.717 114.554 -0.094 0.000 3.069 244 T HA 0.250 4.600 4.350 0.000 0.000 0.252 244 T C 1.299 175.892 174.700 -0.178 0.000 1.053 244 T CA 0.706 62.734 62.100 -0.120 0.000 0.964 244 T CB 0.210 69.031 68.868 -0.079 0.000 1.005 244 T HN 0.870 nan 8.240 nan 0.000 0.532 245 G N 0.568 109.253 108.800 -0.192 0.000 2.712 245 G HA2 0.446 4.406 3.960 0.000 0.000 0.212 245 G HA3 0.446 4.406 3.960 0.000 0.000 0.212 245 G C 0.851 175.438 174.900 -0.522 0.000 1.142 245 G CA 0.217 45.180 45.100 -0.228 0.000 0.789 245 G HN 0.639 nan 8.290 nan 0.000 0.535 246 G N 0.276 108.625 108.800 -0.751 0.000 3.387 246 G HA2 0.021 3.981 3.960 0.000 0.000 0.195 246 G HA3 0.021 3.981 3.960 0.000 0.000 0.195 246 G C 1.217 175.064 174.900 -1.755 0.000 1.853 246 G CA 0.455 44.547 45.100 -1.679 0.000 0.879 246 G HN 0.184 nan 8.290 nan 0.000 0.651 247 N N 0.709 118.731 118.700 -1.129 0.000 2.270 247 N HA -0.112 4.628 4.740 0.000 0.000 0.181 247 N C 0.572 175.935 175.510 -0.244 0.000 1.016 247 N CA 0.612 53.397 53.050 -0.443 0.000 0.870 247 N CB -0.155 38.261 38.487 -0.119 0.000 0.979 247 N HN 0.273 nan 8.380 nan 0.000 0.431 248 N N 1.655 120.216 118.700 -0.232 0.000 3.050 248 N HA 0.019 4.759 4.740 0.000 0.000 0.289 248 N C -1.192 174.243 175.510 -0.126 0.000 1.209 248 N CA 0.086 53.068 53.050 -0.114 0.000 1.154 248 N CB -0.051 38.401 38.487 -0.058 0.000 1.444 248 N HN 0.254 nan 8.380 nan 0.000 0.529 249 Q N 1.001 120.736 119.800 -0.109 0.000 2.399 249 Q HA 0.464 4.804 4.340 0.000 0.000 0.276 249 Q C -2.462 173.518 176.000 -0.033 0.000 1.098 249 Q CA -2.014 53.742 55.803 -0.079 0.000 0.827 249 Q CB 2.030 30.720 28.738 -0.081 0.000 1.386 249 Q HN 0.378 nan 8.270 nan 0.000 0.443 250 P HA 0.156 nan 4.420 nan 0.000 0.234 250 P C -1.601 175.702 177.300 0.005 0.000 1.799 250 P CA -0.162 62.934 63.100 -0.005 0.000 1.118 250 P CB -0.159 31.536 31.700 -0.007 0.000 1.827 251 N N 1.576 120.284 118.700 0.013 0.000 2.902 251 N HA 0.440 5.180 4.740 0.000 0.000 0.268 251 N C -0.667 174.860 175.510 0.028 0.000 1.450 251 N CA -1.348 51.716 53.050 0.022 0.000 0.819 251 N CB 0.508 39.012 38.487 0.029 0.000 1.540 251 N HN 0.093 nan 8.380 nan 0.000 0.545 252 I N -1.613 118.976 120.570 0.031 0.000 2.441 252 I HA 0.558 4.728 4.170 0.000 0.000 0.287 252 I C -2.527 173.616 176.117 0.044 0.000 1.049 252 I CA -1.413 59.908 61.300 0.035 0.000 1.381 252 I CB 0.595 38.614 38.000 0.032 0.000 1.409 252 I HN 0.439 nan 8.210 nan 0.000 0.523 253 P HA 0.468 nan 4.420 nan 0.000 0.280 253 P C -1.342 176.000 177.300 0.071 0.000 1.272 253 P CA -0.227 62.912 63.100 0.066 0.000 0.819 253 P CB 1.036 32.776 31.700 0.067 0.000 1.122 254 D N -1.168 119.287 120.400 0.092 0.000 2.552 254 D HA 0.396 5.036 4.640 0.000 0.000 0.239 254 D C 0.933 177.320 176.300 0.146 0.000 1.139 254 D CA -0.647 53.413 54.000 0.101 0.000 0.914 254 D CB 1.739 42.593 40.800 0.090 0.000 1.461 254 D HN 0.111 nan 8.370 nan 0.000 0.462 255 I N 1.081 121.743 120.570 0.154 0.000 2.628 255 I HA 0.043 4.213 4.170 0.000 0.000 0.255 255 I C -1.057 175.219 176.117 0.265 0.000 1.119 255 I CA -0.119 61.308 61.300 0.210 0.000 1.448 255 I CB -0.526 37.578 38.000 0.173 0.000 1.133 255 I HN 0.284 nan 8.210 nan 0.000 0.438 256 P HA -0.193 nan 4.420 nan 0.000 0.217 256 P C 1.333 178.791 177.300 0.263 0.000 1.148 256 P CA 1.573 64.794 63.100 0.201 0.000 0.828 256 P CB -0.004 31.772 31.700 0.127 0.000 0.783 257 A N -1.438 121.548 122.820 0.277 0.000 2.168 257 A HA -0.182 4.138 4.320 0.000 0.000 0.215 257 A C 2.033 179.925 177.584 0.514 0.000 1.152 257 A CA 1.243 53.513 52.037 0.387 0.000 0.716 257 A CB -1.455 17.663 19.000 0.196 0.000 0.794 257 A HN 0.211 nan 8.150 nan 0.000 0.465 258 H N -0.073 119.230 119.070 0.388 0.000 2.502 258 H HA 0.166 4.722 4.556 0.000 0.000 0.283 258 H C 1.142 176.825 175.328 0.592 0.000 1.015 258 H CA 1.244 57.597 56.048 0.508 0.000 1.298 258 H CB -0.052 29.933 29.762 0.371 0.000 1.411 258 H HN 0.390 nan 8.280 nan 0.000 0.556 259 L N -0.951 120.442 121.223 0.285 0.000 2.700 259 L HA 0.134 4.474 4.340 0.000 0.000 0.234 259 L C 0.011 176.953 176.870 0.120 0.000 1.156 259 L CA -0.208 54.701 54.840 0.115 0.000 0.946 259 L CB 0.227 42.355 42.059 0.116 0.000 1.216 259 L HN 0.314 nan 8.230 nan 0.000 0.493 260 W N 0.777 122.044 121.300 -0.056 0.000 2.443 260 W HA 0.326 4.986 4.660 -0.000 0.000 0.303 260 W C -1.716 174.422 176.519 -0.634 0.000 0.991 260 W CA -0.495 56.686 57.345 -0.274 0.000 1.522 260 W CB 1.164 30.461 29.460 -0.271 0.000 1.315 260 W HN -0.030 nan 8.180 nan 0.000 0.419 261 Y N 6.637 126.599 120.300 -0.563 0.000 2.749 261 Y HA 0.186 4.736 4.550 -0.000 0.000 0.343 261 Y C 0.189 175.834 175.900 -0.426 0.000 1.015 261 Y CA -0.438 57.401 58.100 -0.435 0.000 1.270 261 Y CB -0.046 38.329 38.460 -0.142 0.000 1.097 261 Y HN 0.379 nan 8.280 nan 0.000 0.571 262 F N -1.019 118.691 119.950 -0.400 0.000 2.483 262 F HA -0.292 4.235 4.527 0.000 0.000 0.654 262 F C 1.156 176.643 175.800 -0.523 0.000 0.494 262 F CA 1.141 58.952 58.000 -0.315 0.000 1.045 262 F CB -1.470 37.377 39.000 -0.255 0.000 1.846 262 F HN 0.538 nan 8.300 nan 0.000 0.262 263 G N -0.911 107.393 108.800 -0.825 0.000 2.650 263 G HA2 0.552 4.512 3.960 0.000 0.000 0.310 263 G HA3 0.552 4.512 3.960 0.000 0.000 0.310 263 G C -1.901 172.046 174.900 -1.588 0.000 1.270 263 G CA -0.567 43.712 45.100 -1.368 0.000 0.810 263 G HN 0.198 nan 8.290 nan 0.000 0.493 264 L N 0.769 121.289 121.223 -1.172 0.000 2.367 264 L HA 0.737 5.077 4.340 0.000 0.000 0.275 264 L C -0.194 176.416 176.870 -0.433 0.000 1.129 264 L CA -0.267 54.226 54.840 -0.579 0.000 0.839 264 L CB 0.798 42.703 42.059 -0.255 0.000 1.133 264 L HN 0.483 nan 8.230 nan 0.000 0.453 265 I N 3.833 124.146 120.570 -0.428 0.000 2.619 265 I HA 0.597 4.767 4.170 0.000 0.000 0.292 265 I C 0.622 176.307 176.117 -0.720 0.000 1.100 265 I CA 0.191 61.148 61.300 -0.571 0.000 1.043 265 I CB 1.799 39.376 38.000 -0.706 0.000 1.239 265 I HN 0.666 nan 8.210 nan 0.000 0.420 266 G N 3.363 111.558 108.800 -1.008 0.000 2.157 266 G HA2 -0.284 3.677 3.960 0.000 0.000 0.239 266 G HA3 -0.284 3.677 3.960 0.000 0.000 0.239 266 G C 0.434 174.937 174.900 -0.661 0.000 0.982 266 G CA 0.569 44.797 45.100 -1.453 0.000 0.650 266 G HN 0.901 nan 8.290 nan 0.000 0.527 267 T N -3.724 110.616 114.554 -0.358 0.000 2.964 267 T HA 0.320 4.670 4.350 0.000 0.000 0.250 267 T C 1.597 176.260 174.700 -0.062 0.000 0.982 267 T CA 0.738 62.756 62.100 -0.137 0.000 0.959 267 T CB 0.111 68.925 68.868 -0.090 0.000 1.141 267 T HN 1.243 nan 8.240 nan 0.000 0.494 268 c N 4.816 123.376 118.600 -0.067 0.000 2.437 268 c HA 0.334 4.904 4.570 0.000 0.000 0.399 268 c C 0.858 174.975 174.090 0.046 0.000 1.478 268 c CA -0.772 55.555 56.329 -0.003 0.000 1.538 268 c CB -1.766 40.755 42.510 0.018 0.000 2.506 268 c HN 0.397 nan 8.230 nan 0.000 0.603 269 L N 0.000 121.242 121.223 0.031 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.864 54.840 0.041 0.000 0.813 269 L CB 0.000 42.074 42.059 0.025 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502