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 2a6h_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N -0.974 120.254 121.223 0.009 0.000 2.588 2 L HA 0.295 4.635 4.340 -0.000 0.000 0.194 2 L C 1.124 177.999 176.870 0.009 0.000 1.070 2 L CA 0.429 55.274 54.840 0.008 0.000 0.852 2 L CB -0.044 42.019 42.059 0.007 0.000 1.199 2 L HN 0.873 nan 8.230 nan 0.000 0.486 3 D N -0.161 120.244 120.400 0.009 0.000 2.306 3 D HA -0.045 4.595 4.640 -0.000 0.000 0.239 3 D C 2.087 178.393 176.300 0.011 0.000 1.105 3 D CA 1.285 55.291 54.000 0.009 0.000 0.950 3 D CB 0.252 41.057 40.800 0.007 0.000 1.036 3 D HN -0.096 nan 8.370 nan 0.000 0.428 4 S N -0.803 114.904 115.700 0.012 0.000 2.406 4 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 4 S C 1.717 176.328 174.600 0.018 0.000 1.030 4 S CA 0.661 58.870 58.200 0.014 0.000 0.958 4 S CB 0.012 63.221 63.200 0.015 0.000 0.811 4 S HN 0.056 nan 8.310 nan 0.000 0.489 5 K N 1.403 121.813 120.400 0.017 0.000 2.186 5 K HA 0.229 4.549 4.320 -0.000 0.000 0.202 5 K C 1.822 178.433 176.600 0.019 0.000 1.052 5 K CA 0.249 56.547 56.287 0.018 0.000 0.965 5 K CB -0.526 31.982 32.500 0.015 0.000 0.746 5 K HN 0.216 nan 8.250 nan 0.000 0.457 6 L N 1.343 122.576 121.223 0.017 0.000 2.093 6 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 6 L C 0.705 177.587 176.870 0.021 0.000 1.085 6 L CA 1.599 56.450 54.840 0.018 0.000 0.755 6 L CB -0.368 41.699 42.059 0.014 0.000 0.904 6 L HN -0.048 nan 8.230 nan 0.000 0.435 7 K N 1.091 121.503 120.400 0.020 0.000 2.054 7 K HA 0.360 4.680 4.320 -0.000 0.000 0.242 7 K C -0.773 175.844 176.600 0.028 0.000 1.157 7 K CA 0.363 56.663 56.287 0.022 0.000 1.079 7 K CB -0.489 32.021 32.500 0.017 0.000 1.331 7 K HN 0.414 nan 8.250 nan 0.000 0.317 8 A N 4.424 127.264 122.820 0.034 0.000 2.469 8 A HA 0.522 4.842 4.320 -0.000 0.000 0.299 8 A C -2.682 174.934 177.584 0.054 0.000 1.098 8 A CA -1.765 50.296 52.037 0.041 0.000 0.737 8 A CB 1.045 20.066 19.000 0.035 0.000 1.312 8 A HN 0.467 nan 8.150 nan 0.000 0.414 9 P HA 0.104 nan 4.420 nan 0.000 0.253 9 P C -0.482 176.887 177.300 0.115 0.000 1.170 9 P CA 0.385 63.536 63.100 0.086 0.000 0.806 9 P CB 0.099 31.841 31.700 0.070 0.000 0.775 10 V N 6.370 126.354 119.914 0.116 0.000 2.364 10 V HA -0.020 4.100 4.120 -0.000 0.000 0.252 10 V C 0.485 176.699 176.094 0.199 0.000 1.075 10 V CA -0.081 62.293 62.300 0.123 0.000 1.033 10 V CB -1.259 30.608 31.823 0.074 0.000 1.116 10 V HN 0.379 nan 8.190 nan 0.000 0.488 11 F N 6.183 126.153 119.950 0.034 0.000 2.466 11 F HA 0.427 4.954 4.527 -0.000 0.000 0.363 11 F C 0.809 176.631 175.800 0.036 0.000 1.109 11 F CA -0.532 57.497 58.000 0.050 0.000 1.161 11 F CB 0.451 39.484 39.000 0.055 0.000 1.117 11 F HN 0.549 nan 8.300 nan 0.000 0.539 12 T N 3.935 118.370 114.554 -0.198 0.000 2.888 12 T HA 0.818 5.168 4.350 -0.000 0.000 0.284 12 T C -0.953 173.438 174.700 -0.516 0.000 1.017 12 T CA -0.703 61.212 62.100 -0.307 0.000 1.022 12 T CB 1.629 70.412 68.868 -0.142 0.000 1.013 12 T HN 0.326 nan 8.240 nan 0.000 0.465 13 V N 2.568 122.175 119.914 -0.513 0.000 2.962 13 V HA 0.699 4.819 4.120 -0.000 0.000 0.313 13 V C -0.417 175.391 176.094 -0.477 0.000 1.099 13 V CA -1.166 60.763 62.300 -0.619 0.000 0.971 13 V CB 2.266 33.677 31.823 -0.686 0.000 1.028 13 V HN 0.956 nan 8.190 nan 0.000 0.430 14 R N 1.263 121.425 120.500 -0.564 0.000 2.539 14 R HA 0.606 4.946 4.340 -0.000 0.000 0.295 14 R C -1.052 174.919 176.300 -0.548 0.000 1.138 14 R CA -0.311 55.511 56.100 -0.462 0.000 0.936 14 R CB 1.985 32.041 30.300 -0.407 0.000 1.182 14 R HN 0.741 nan 8.270 nan 0.000 0.459 15 T N 1.500 115.799 114.554 -0.425 0.000 2.879 15 T HA 0.196 4.546 4.350 -0.000 0.000 0.290 15 T C -1.341 173.208 174.700 -0.252 0.000 0.993 15 T CA -0.580 61.294 62.100 -0.377 0.000 0.975 15 T CB 1.531 70.211 68.868 -0.313 0.000 0.981 15 T HN 0.505 nan 8.240 nan 0.000 0.439 16 Q N 4.024 123.687 119.800 -0.229 0.000 2.348 16 Q HA 0.554 4.894 4.340 -0.000 0.000 0.265 16 Q C 0.487 176.446 176.000 -0.068 0.000 0.998 16 Q CA 0.218 55.941 55.803 -0.134 0.000 0.831 16 Q CB 0.946 29.608 28.738 -0.127 0.000 1.251 16 Q HN 1.238 nan 8.270 nan 0.000 0.456 17 G N 3.887 112.660 108.800 -0.046 0.000 2.598 17 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 17 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 17 G C 0.146 175.040 174.900 -0.011 0.000 1.302 17 G CA 0.080 45.171 45.100 -0.015 0.000 0.903 17 G HN 0.770 nan 8.290 nan 0.000 0.575 18 R N 0.280 120.787 120.500 0.012 0.000 2.397 18 R HA 0.245 4.584 4.340 -0.000 0.000 0.241 18 R C 1.404 177.730 176.300 0.045 0.000 0.914 18 R CA 1.161 57.274 56.100 0.023 0.000 1.071 18 R CB 0.423 30.736 30.300 0.022 0.000 1.116 18 R HN 0.556 nan 8.270 nan 0.000 0.524 19 E N 0.679 120.911 120.200 0.053 0.000 2.079 19 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 19 E C 0.117 176.749 176.600 0.054 0.000 0.961 19 E CA 0.624 57.074 56.400 0.083 0.000 0.823 19 E CB -0.015 29.751 29.700 0.109 0.000 0.789 19 E HN 0.271 nan 8.360 nan 0.000 0.459 20 Y N 0.031 120.214 120.300 -0.194 0.000 2.361 20 Y HA 0.578 5.128 4.550 -0.000 0.000 0.332 20 Y C -0.423 175.274 175.900 -0.338 0.000 1.101 20 Y CA -0.945 56.888 58.100 -0.445 0.000 1.137 20 Y CB 1.538 39.705 38.460 -0.488 0.000 1.207 20 Y HN 0.074 nan 8.280 nan 0.000 0.463 21 G N 5.321 114.138 108.800 0.028 0.000 2.417 21 G HA2 0.243 4.203 3.960 -0.000 0.000 0.282 21 G HA3 0.243 4.203 3.960 -0.000 0.000 0.282 21 G C -1.894 172.800 174.900 -0.344 0.000 1.388 21 G CA -0.643 44.275 45.100 -0.304 0.000 1.276 21 G HN 0.673 nan 8.290 nan 0.000 0.602 22 E N 0.662 120.471 120.200 -0.652 0.000 2.319 22 E HA 0.628 4.978 4.350 -0.000 0.000 0.268 22 E C -1.061 175.201 176.600 -0.565 0.000 1.050 22 E CA -0.347 55.849 56.400 -0.339 0.000 0.878 22 E CB 1.567 31.063 29.700 -0.340 0.000 1.066 22 E HN 0.383 nan 8.360 nan 0.000 0.406 23 F N 1.129 121.058 119.950 -0.035 0.000 2.671 23 F HA 0.295 4.822 4.527 -0.000 0.000 0.332 23 F C -0.703 175.132 175.800 0.057 0.000 1.189 23 F CA -0.960 57.027 58.000 -0.021 0.000 0.988 23 F CB 1.247 40.328 39.000 0.135 0.000 1.258 23 F HN 0.106 nan 8.300 nan 0.000 0.471 24 V N 4.607 124.602 119.914 0.135 0.000 2.547 24 V HA 0.602 4.722 4.120 -0.000 0.000 0.299 24 V C -0.678 175.552 176.094 0.227 0.000 1.040 24 V CA -0.827 61.565 62.300 0.154 0.000 0.913 24 V CB 2.202 34.059 31.823 0.057 0.000 0.992 24 V HN 0.644 nan 8.190 nan 0.000 0.449 25 L N 5.163 126.524 121.223 0.229 0.000 2.555 25 L HA 0.726 5.066 4.340 -0.000 0.000 0.264 25 L C -0.863 176.100 176.870 0.156 0.000 0.972 25 L CA 0.024 55.007 54.840 0.239 0.000 0.876 25 L CB 1.253 43.478 42.059 0.278 0.000 1.216 25 L HN 0.845 nan 8.230 nan 0.000 0.415 26 E N 4.511 124.785 120.200 0.123 0.000 2.430 26 E HA 0.650 5.000 4.350 -0.000 0.000 0.279 26 E C -3.195 173.448 176.600 0.072 0.000 1.003 26 E CA -2.066 54.388 56.400 0.091 0.000 0.801 26 E CB 2.123 31.867 29.700 0.074 0.000 1.313 26 E HN 0.278 nan 8.360 nan 0.000 0.459 27 P HA 0.499 nan 4.420 nan 0.000 0.278 27 P C -0.658 176.676 177.300 0.056 0.000 1.258 27 P CA -0.588 62.539 63.100 0.045 0.000 0.811 27 P CB 0.823 32.537 31.700 0.023 0.000 1.063 28 L N 0.556 121.806 121.223 0.045 0.000 2.393 28 L HA 0.353 4.693 4.340 -0.000 0.000 0.260 28 L C 0.939 177.759 176.870 -0.085 0.000 1.002 28 L CA -1.000 53.876 54.840 0.061 0.000 0.818 28 L CB 2.250 44.401 42.059 0.153 0.000 1.369 28 L HN 0.351 nan 8.230 nan 0.000 0.412 29 E N 1.126 121.162 120.200 -0.274 0.000 4.520 29 E HA -0.009 4.341 4.350 -0.000 0.000 0.569 29 E C -0.108 176.112 176.600 -0.634 0.000 1.225 29 E CA 0.120 56.176 56.400 -0.574 0.000 3.810 29 E CB 0.256 29.401 29.700 -0.926 0.000 1.842 29 E HN 0.371 nan 8.360 nan 0.000 0.397 30 R N -0.770 119.251 120.500 -0.798 0.000 2.221 30 R HA 0.324 4.664 4.340 -0.000 0.000 0.327 30 R C 0.191 176.332 176.300 -0.266 0.000 1.033 30 R CA 0.870 56.727 56.100 -0.404 0.000 0.887 30 R CB 0.282 30.439 30.300 -0.239 0.000 1.057 30 R HN 0.582 nan 8.270 nan 0.000 0.455 31 G N 4.147 112.930 108.800 -0.029 0.000 2.338 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.296 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.296 31 G C 0.150 175.314 174.900 0.440 0.000 1.040 31 G CA 0.559 45.757 45.100 0.164 0.000 1.004 31 G HN 0.723 nan 8.290 nan 0.000 0.509 32 F N -0.716 119.265 119.950 0.052 0.000 2.602 32 F HA 0.163 4.690 4.527 -0.000 0.000 0.284 32 F C 2.695 178.534 175.800 0.065 0.000 1.111 32 F CA 0.190 58.219 58.000 0.047 0.000 1.405 32 F CB 0.116 39.136 39.000 0.033 0.000 1.121 32 F HN 0.355 nan 8.300 nan 0.000 0.603 33 G N 0.731 109.706 108.800 0.292 0.000 2.469 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 33 G C 1.593 176.662 174.900 0.281 0.000 1.150 33 G CA 1.334 46.579 45.100 0.242 0.000 0.763 33 G HN 0.181 nan 8.290 nan 0.000 0.561 34 V N 0.869 120.958 119.914 0.291 0.000 2.307 34 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 34 V C 3.106 179.325 176.094 0.208 0.000 1.045 34 V CA 2.265 64.775 62.300 0.351 0.000 1.024 34 V CB -1.083 30.891 31.823 0.251 0.000 0.651 34 V HN 0.387 nan 8.190 nan 0.000 0.449 35 T N 0.447 115.086 114.554 0.142 0.000 2.849 35 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 35 T C 1.738 176.409 174.700 -0.048 0.000 1.066 35 T CA 1.547 63.662 62.100 0.026 0.000 1.130 35 T CB -0.198 68.632 68.868 -0.063 0.000 0.864 35 T HN 0.316 nan 8.240 nan 0.000 0.481 36 L N -0.133 121.069 121.223 -0.035 0.000 2.262 36 L HA 0.271 4.611 4.340 -0.000 0.000 0.197 36 L C 3.082 179.825 176.870 -0.212 0.000 1.073 36 L CA 0.766 55.542 54.840 -0.106 0.000 0.800 36 L CB -0.979 41.042 42.059 -0.063 0.000 0.987 36 L HN 0.272 nan 8.230 nan 0.000 0.470 37 G N 0.206 108.851 108.800 -0.259 0.000 2.469 37 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 37 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 37 G C 1.294 175.439 174.900 -1.259 0.000 1.150 37 G CA 1.346 45.967 45.100 -0.799 0.000 0.763 37 G HN 0.436 nan 8.290 nan 0.000 0.561 38 N N 0.768 118.954 118.700 -0.857 0.000 2.106 38 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 38 N C -0.290 175.054 175.510 -0.277 0.000 1.029 38 N CA 1.046 53.818 53.050 -0.464 0.000 0.848 38 N CB -0.146 38.328 38.487 -0.022 0.000 1.007 38 N HN 0.189 nan 8.380 nan 0.000 0.423 39 P HA -0.114 nan 4.420 nan 0.000 0.215 39 P C 1.479 178.669 177.300 -0.184 0.000 1.157 39 P CA 1.014 64.020 63.100 -0.156 0.000 0.868 39 P CB -0.062 31.555 31.700 -0.138 0.000 0.788 40 L N -0.889 120.196 121.223 -0.230 0.000 2.081 40 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 40 L C 2.807 179.562 176.870 -0.192 0.000 1.080 40 L CA 1.625 56.335 54.840 -0.216 0.000 0.754 40 L CB -0.730 41.185 42.059 -0.239 0.000 0.893 40 L HN -0.019 nan 8.230 nan 0.000 0.433 41 R N 0.684 121.040 120.500 -0.240 0.000 2.073 41 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 41 R C 2.470 178.723 176.300 -0.078 0.000 1.134 41 R CA 1.416 57.428 56.100 -0.147 0.000 0.952 41 R CB -0.108 30.097 30.300 -0.159 0.000 0.850 41 R HN 0.287 nan 8.270 nan 0.000 0.433 42 R N 0.083 120.532 120.500 -0.086 0.000 2.127 42 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 42 R C 2.223 178.492 176.300 -0.052 0.000 1.134 42 R CA 1.275 57.346 56.100 -0.048 0.000 0.975 42 R CB -0.198 30.076 30.300 -0.044 0.000 0.865 42 R HN 0.292 nan 8.270 nan 0.000 0.447 43 I N 0.563 121.082 120.570 -0.085 0.000 2.235 43 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 43 I C 2.293 178.372 176.117 -0.063 0.000 1.085 43 I CA 0.980 62.226 61.300 -0.091 0.000 1.378 43 I CB -1.034 36.883 38.000 -0.138 0.000 1.076 43 I HN 0.114 nan 8.210 nan 0.000 0.415 44 L N 0.100 121.283 121.223 -0.067 0.000 2.270 44 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 44 L C 2.403 179.273 176.870 -0.001 0.000 1.107 44 L CA 1.512 56.329 54.840 -0.038 0.000 0.772 44 L CB -0.347 41.690 42.059 -0.035 0.000 0.902 44 L HN 0.208 nan 8.230 nan 0.000 0.439 45 L N -2.513 118.712 121.223 0.003 0.000 2.425 45 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 45 L C 2.362 179.251 176.870 0.032 0.000 1.065 45 L CA 0.808 55.663 54.840 0.024 0.000 0.842 45 L CB 0.080 42.153 42.059 0.023 0.000 1.033 45 L HN 0.332 nan 8.230 nan 0.000 0.474 46 S N -2.770 112.942 115.700 0.020 0.000 2.460 46 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 46 S C 1.881 176.504 174.600 0.039 0.000 1.057 46 S CA 0.597 58.818 58.200 0.035 0.000 0.948 46 S CB 0.175 63.391 63.200 0.027 0.000 0.822 46 S HN 0.175 nan 8.310 nan 0.000 0.512 47 S N 1.424 117.129 115.700 0.009 0.000 2.406 47 S HA 0.360 4.830 4.470 -0.000 0.000 0.224 47 S C 0.743 175.343 174.600 0.000 0.000 1.030 47 S CA -0.040 58.160 58.200 -0.000 0.000 0.958 47 S CB -0.429 62.743 63.200 -0.046 0.000 0.811 47 S HN 0.440 nan 8.310 nan 0.000 0.489 48 I N 4.460 125.026 120.570 -0.006 0.000 2.752 48 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 48 I C -2.030 174.087 176.117 0.001 0.000 1.197 48 I CA -1.416 59.878 61.300 -0.010 0.000 1.432 48 I CB 0.447 38.442 38.000 -0.009 0.000 1.359 48 I HN 0.111 nan 8.210 nan 0.000 0.571 49 P HA 0.334 nan 4.420 nan 0.000 0.279 49 P C -0.294 176.950 177.300 -0.092 0.000 1.252 49 P CA -0.088 62.967 63.100 -0.075 0.000 0.811 49 P CB 1.911 33.553 31.700 -0.096 0.000 1.035 50 G N 0.436 109.138 108.800 -0.164 0.000 2.772 50 G HA2 0.656 4.615 3.960 -0.000 0.000 0.284 50 G HA3 0.656 4.615 3.960 -0.000 0.000 0.284 50 G C -1.371 173.380 174.900 -0.248 0.000 1.217 50 G CA -0.440 44.574 45.100 -0.144 0.000 0.831 50 G HN 0.687 nan 8.290 nan 0.000 0.523 51 T N -2.694 111.797 114.554 -0.106 0.000 2.916 51 T HA 0.858 5.208 4.350 -0.000 0.000 0.298 51 T C -0.592 174.225 174.700 0.196 0.000 1.031 51 T CA 0.057 62.111 62.100 -0.076 0.000 0.993 51 T CB 1.730 70.376 68.868 -0.370 0.000 1.045 51 T HN 2.098 nan 8.240 nan 0.000 0.454 52 A N 1.975 125.020 122.820 0.375 0.000 2.589 52 A HA 0.693 5.013 4.320 -0.000 0.000 0.296 52 A C -0.572 177.119 177.584 0.178 0.000 1.062 52 A CA -0.931 51.244 52.037 0.230 0.000 0.686 52 A CB 1.466 20.521 19.000 0.091 0.000 1.282 52 A HN 1.036 nan 8.150 nan 0.000 0.404 53 V N 2.072 122.031 119.914 0.076 0.000 2.458 53 V HA 0.155 4.275 4.120 -0.000 0.000 0.287 53 V C 1.095 177.217 176.094 0.047 0.000 1.009 53 V CA 1.198 63.537 62.300 0.064 0.000 1.091 53 V CB 0.417 32.267 31.823 0.044 0.000 0.960 53 V HN 0.977 nan 8.190 nan 0.000 0.476 54 T N 2.498 117.079 114.554 0.046 0.000 3.022 54 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 54 T C 0.564 175.245 174.700 -0.032 0.000 1.060 54 T CA 0.569 62.645 62.100 -0.041 0.000 1.013 54 T CB 0.276 69.079 68.868 -0.108 0.000 0.982 54 T HN 0.611 nan 8.240 nan 0.000 0.508 55 S N -0.045 115.671 115.700 0.027 0.000 2.565 55 S HA 0.606 5.076 4.470 -0.000 0.000 0.274 55 S C -1.862 172.786 174.600 0.081 0.000 1.144 55 S CA -0.592 57.640 58.200 0.053 0.000 0.849 55 S CB 1.511 64.726 63.200 0.024 0.000 1.103 55 S HN -0.033 nan 8.310 nan 0.000 0.455 56 V N 3.447 123.417 119.914 0.094 0.000 2.925 56 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 56 V C -1.720 174.478 176.094 0.174 0.000 1.104 56 V CA -0.651 61.720 62.300 0.119 0.000 0.954 56 V CB 2.049 33.923 31.823 0.084 0.000 1.022 56 V HN 0.855 nan 8.190 nan 0.000 0.427 57 Y N 4.911 125.221 120.300 0.018 0.000 2.445 57 Y HA 0.595 5.144 4.550 -0.000 0.000 0.332 57 Y C -0.787 175.109 175.900 -0.007 0.000 1.037 57 Y CA -1.282 56.819 58.100 0.001 0.000 1.296 57 Y CB 0.715 39.177 38.460 0.003 0.000 1.099 57 Y HN 0.453 nan 8.280 nan 0.000 0.496 58 I N 5.136 125.503 120.570 -0.340 0.000 2.519 58 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 58 I C 1.331 176.955 176.117 -0.821 0.000 1.047 58 I CA 0.173 61.206 61.300 -0.445 0.000 1.381 58 I CB 1.422 39.288 38.000 -0.224 0.000 1.417 58 I HN 0.707 nan 8.210 nan 0.000 0.540 59 E N 2.693 122.464 120.200 -0.715 0.000 2.072 59 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 59 E C 0.516 176.964 176.600 -0.253 0.000 0.982 59 E CA 1.047 57.056 56.400 -0.652 0.000 0.803 59 E CB 0.310 29.803 29.700 -0.344 0.000 0.755 59 E HN 0.566 nan 8.360 nan 0.000 0.453 60 D N 0.451 120.744 120.400 -0.177 0.000 2.348 60 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 60 D C 0.253 176.503 176.300 -0.084 0.000 0.998 60 D CA 0.192 54.139 54.000 -0.089 0.000 0.873 60 D CB 0.670 41.426 40.800 -0.074 0.000 0.925 60 D HN -0.077 nan 8.370 nan 0.000 0.524 61 V N 1.833 121.674 119.914 -0.121 0.000 2.583 61 V HA 0.035 4.155 4.120 -0.000 0.000 0.287 61 V C 1.249 177.302 176.094 -0.068 0.000 1.051 61 V CA -0.081 62.144 62.300 -0.125 0.000 1.010 61 V CB 1.590 33.327 31.823 -0.144 0.000 0.988 61 V HN -0.085 nan 8.190 nan 0.000 0.478 62 L N 3.824 124.984 121.223 -0.105 0.000 2.433 62 L HA 0.297 4.637 4.340 -0.000 0.000 0.200 62 L C 1.012 177.878 176.870 -0.007 0.000 1.059 62 L CA 0.673 55.501 54.840 -0.020 0.000 0.835 62 L CB -0.688 41.381 42.059 0.016 0.000 1.076 62 L HN 0.819 nan 8.230 nan 0.000 0.481 63 H N -0.921 118.126 119.070 -0.038 0.000 2.651 63 H HA 0.371 4.927 4.556 -0.000 0.000 0.353 63 H C 0.005 175.202 175.328 -0.218 0.000 1.178 63 H CA -0.572 55.400 56.048 -0.126 0.000 1.224 63 H CB 1.880 31.589 29.762 -0.089 0.000 1.702 63 H HN 0.106 nan 8.280 nan 0.000 0.550 64 E N 1.259 121.297 120.200 -0.269 0.000 2.268 64 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 64 E C 0.140 176.599 176.600 -0.235 0.000 0.995 64 E CA 0.618 56.788 56.400 -0.382 0.000 0.836 64 E CB -0.025 29.308 29.700 -0.611 0.000 0.763 64 E HN 0.602 nan 8.360 nan 0.000 0.491 65 F N 0.579 120.767 119.950 0.397 0.000 2.663 65 F HA 0.210 4.737 4.527 -0.000 0.000 0.299 65 F C 0.514 176.494 175.800 0.300 0.000 1.143 65 F CA -0.866 57.315 58.000 0.302 0.000 1.387 65 F CB 0.515 39.611 39.000 0.160 0.000 1.019 65 F HN -0.181 nan 8.300 nan 0.000 0.523 66 S N -0.137 115.651 115.700 0.146 0.000 2.713 66 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 66 S C 0.312 174.918 174.600 0.009 0.000 1.161 66 S CA -0.733 57.442 58.200 -0.041 0.000 0.999 66 S CB 1.550 64.528 63.200 -0.370 0.000 1.039 66 S HN 0.279 nan 8.310 nan 0.000 0.548 67 T N -1.099 113.453 114.554 -0.003 0.000 2.861 67 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 67 T C -0.703 173.982 174.700 -0.025 0.000 1.003 67 T CA -0.706 61.395 62.100 0.001 0.000 0.977 67 T CB 0.237 69.118 68.868 0.021 0.000 0.996 67 T HN 0.410 nan 8.240 nan 0.000 0.448 68 I N 4.141 124.694 120.570 -0.028 0.000 2.359 68 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 68 I C -2.213 173.890 176.117 -0.024 0.000 0.987 68 I CA -2.726 58.552 61.300 -0.037 0.000 1.225 68 I CB 1.865 39.836 38.000 -0.049 0.000 1.366 68 I HN 0.461 nan 8.210 nan 0.000 0.466 69 P HA 0.076 nan 4.420 nan 0.000 0.268 69 P C 0.840 178.132 177.300 -0.014 0.000 1.208 69 P CA 0.373 63.464 63.100 -0.014 0.000 0.777 69 P CB 0.578 32.270 31.700 -0.014 0.000 0.875 70 G N 0.448 109.243 108.800 -0.008 0.000 2.196 70 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.268 70 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.268 70 G C -0.042 174.856 174.900 -0.003 0.000 0.975 70 G CA 0.229 45.326 45.100 -0.006 0.000 0.648 70 G HN 0.529 nan 8.290 nan 0.000 0.538 71 V N 1.183 121.094 119.914 -0.005 0.000 2.326 71 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 71 V C 1.442 177.536 176.094 0.001 0.000 1.015 71 V CA 0.079 62.378 62.300 -0.003 0.000 0.823 71 V CB 1.376 33.190 31.823 -0.015 0.000 1.009 71 V HN 0.367 nan 8.190 nan 0.000 0.436 72 K N 3.108 123.513 120.400 0.009 0.000 2.001 72 K HA -0.133 4.187 4.320 -0.000 0.000 0.214 72 K C 0.886 177.485 176.600 -0.001 0.000 1.050 72 K CA 1.410 57.702 56.287 0.009 0.000 0.934 72 K CB 0.230 32.741 32.500 0.019 0.000 0.718 72 K HN 0.751 nan 8.250 nan 0.000 0.443 73 E N 2.186 122.377 120.200 -0.015 0.000 2.418 73 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 73 E C -0.279 176.315 176.600 -0.010 0.000 1.070 73 E CA 0.120 56.505 56.400 -0.025 0.000 0.931 73 E CB 0.412 30.078 29.700 -0.057 0.000 0.954 73 E HN 0.423 nan 8.360 nan 0.000 0.439 74 D N -1.155 119.246 120.400 0.002 0.000 2.332 74 D HA 0.146 4.786 4.640 -0.000 0.000 0.252 74 D C 0.887 177.197 176.300 0.015 0.000 1.050 74 D CA -0.825 53.185 54.000 0.018 0.000 0.970 74 D CB 0.869 41.696 40.800 0.044 0.000 1.141 74 D HN 0.052 nan 8.370 nan 0.000 0.485 75 V N 0.980 120.904 119.914 0.016 0.000 2.317 75 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 75 V C 2.234 178.341 176.094 0.021 0.000 1.065 75 V CA 1.862 64.164 62.300 0.002 0.000 1.049 75 V CB -0.543 31.268 31.823 -0.019 0.000 0.651 75 V HN 0.626 nan 8.190 nan 0.000 0.450 76 V N -0.342 119.607 119.914 0.059 0.000 2.515 76 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 76 V C 2.349 178.472 176.094 0.048 0.000 1.058 76 V CA 2.197 64.542 62.300 0.075 0.000 1.064 76 V CB -0.656 31.254 31.823 0.145 0.000 0.675 76 V HN 0.660 nan 8.190 nan 0.000 0.461 77 E N 0.305 120.524 120.200 0.033 0.000 2.107 77 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 77 E C 2.124 178.722 176.600 -0.002 0.000 0.982 77 E CA 1.144 57.551 56.400 0.011 0.000 0.809 77 E CB -0.094 29.603 29.700 -0.005 0.000 0.756 77 E HN 0.631 nan 8.360 nan 0.000 0.459 78 I N 1.018 121.587 120.570 -0.003 0.000 2.233 78 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 78 I C 2.450 178.579 176.117 0.021 0.000 1.093 78 I CA 0.840 62.139 61.300 -0.001 0.000 1.380 78 I CB -0.538 37.460 38.000 -0.002 0.000 1.067 78 I HN 0.248 nan 8.210 nan 0.000 0.413 79 I N -0.458 120.126 120.570 0.023 0.000 2.530 79 I HA -0.246 3.924 4.170 -0.000 0.000 0.257 79 I C 2.281 178.416 176.117 0.030 0.000 1.179 79 I CA 1.694 63.012 61.300 0.030 0.000 1.440 79 I CB -0.657 37.356 38.000 0.021 0.000 1.087 79 I HN 0.166 nan 8.210 nan 0.000 0.440 80 L N 0.832 122.071 121.223 0.026 0.000 2.044 80 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 80 L C 2.299 179.183 176.870 0.023 0.000 1.075 80 L CA 1.218 56.073 54.840 0.026 0.000 0.747 80 L CB -0.512 41.562 42.059 0.025 0.000 0.903 80 L HN 0.345 nan 8.230 nan 0.000 0.435 81 N N 0.166 118.877 118.700 0.018 0.000 2.289 81 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 81 N C 1.809 177.342 175.510 0.039 0.000 1.016 81 N CA 1.196 54.258 53.050 0.021 0.000 0.872 81 N CB -0.299 38.191 38.487 0.006 0.000 0.973 81 N HN 0.380 nan 8.380 nan 0.000 0.433 82 L N 0.899 122.150 121.223 0.046 0.000 2.156 82 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 82 L C 2.076 178.964 176.870 0.029 0.000 1.095 82 L CA 0.947 55.817 54.840 0.050 0.000 0.770 82 L CB -0.367 41.733 42.059 0.068 0.000 0.914 82 L HN 0.040 nan 8.230 nan 0.000 0.439 83 K N 0.119 120.535 120.400 0.026 0.000 2.281 83 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 83 K C 1.902 178.514 176.600 0.020 0.000 1.046 83 K CA 1.033 57.330 56.287 0.017 0.000 0.938 83 K CB -0.004 32.506 32.500 0.017 0.000 0.737 83 K HN 0.101 nan 8.250 nan 0.000 0.458 84 E N 0.668 120.883 120.200 0.024 0.000 2.285 84 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 84 E C -0.171 176.442 176.600 0.020 0.000 0.997 84 E CA 0.120 56.536 56.400 0.026 0.000 0.845 84 E CB 0.105 29.823 29.700 0.031 0.000 0.782 84 E HN 0.028 nan 8.360 nan 0.000 0.491 85 L N 0.785 122.014 121.223 0.010 0.000 2.410 85 L HA 0.169 4.509 4.340 -0.000 0.000 0.273 85 L C -0.595 176.263 176.870 -0.020 0.000 1.144 85 L CA -0.034 54.797 54.840 -0.015 0.000 0.863 85 L CB 1.099 43.125 42.059 -0.055 0.000 1.140 85 L HN -0.147 nan 8.230 nan 0.000 0.463 86 V N 7.498 127.398 119.914 -0.023 0.000 2.378 86 V HA 0.666 4.786 4.120 -0.000 0.000 0.288 86 V C -0.401 175.662 176.094 -0.052 0.000 1.016 86 V CA -0.130 62.154 62.300 -0.027 0.000 0.840 86 V CB 1.639 33.459 31.823 -0.006 0.000 0.994 86 V HN 0.797 nan 8.190 nan 0.000 0.431 87 V N 4.816 124.681 119.914 -0.081 0.000 3.177 87 V HA 0.836 4.956 4.120 -0.000 0.000 0.319 87 V C -0.452 175.533 176.094 -0.182 0.000 1.125 87 V CA -0.978 61.266 62.300 -0.092 0.000 1.029 87 V CB 1.967 33.767 31.823 -0.039 0.000 1.119 87 V HN 1.020 nan 8.190 nan 0.000 0.452 88 R N 1.695 122.109 120.500 -0.143 0.000 2.531 88 R HA 0.422 4.762 4.340 -0.000 0.000 0.293 88 R C -2.291 173.991 176.300 -0.029 0.000 1.124 88 R CA -0.325 55.661 56.100 -0.190 0.000 0.945 88 R CB 1.327 31.579 30.300 -0.079 0.000 1.195 88 R HN 0.738 nan 8.270 nan 0.000 0.433 89 F N 3.380 123.320 119.950 -0.016 0.000 2.403 89 F HA 0.427 4.954 4.527 -0.000 0.000 0.326 89 F C 1.293 177.085 175.800 -0.013 0.000 1.081 89 F CA -1.324 56.667 58.000 -0.016 0.000 1.041 89 F CB 0.551 39.539 39.000 -0.021 0.000 1.234 89 F HN 0.326 nan 8.300 nan 0.000 0.503 90 L N 0.501 121.843 121.223 0.199 0.000 2.416 90 L HA 0.215 4.555 4.340 -0.000 0.000 0.216 90 L C 0.124 177.046 176.870 0.087 0.000 1.098 90 L CA 0.790 55.691 54.840 0.102 0.000 0.840 90 L CB -0.505 41.595 42.059 0.069 0.000 0.981 90 L HN 0.572 nan 8.230 nan 0.000 0.462 91 N N -2.493 116.270 118.700 0.105 0.000 2.494 91 N HA 0.272 5.012 4.740 -0.000 0.000 0.270 91 N C -2.168 173.384 175.510 0.069 0.000 1.285 91 N CA -1.489 51.601 53.050 0.067 0.000 0.812 91 N CB 2.027 40.535 38.487 0.036 0.000 1.557 91 N HN -0.437 nan 8.380 nan 0.000 0.487 92 P HA -0.222 nan 4.420 nan 0.000 0.220 92 P C 1.193 178.500 177.300 0.012 0.000 1.155 92 P CA 1.566 64.686 63.100 0.033 0.000 0.880 92 P CB 0.247 31.956 31.700 0.016 0.000 0.790 93 S N -1.589 114.109 115.700 -0.003 0.000 2.428 93 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 93 S C 0.673 175.233 174.600 -0.066 0.000 1.036 93 S CA 0.898 59.081 58.200 -0.028 0.000 1.009 93 S CB -0.843 62.341 63.200 -0.026 0.000 0.803 93 S HN -0.044 nan 8.310 nan 0.000 0.486 94 L N 1.978 123.153 121.223 -0.080 0.000 2.315 94 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 94 L C 1.042 177.810 176.870 -0.171 0.000 1.088 94 L CA 0.085 54.784 54.840 -0.236 0.000 0.899 94 L CB 1.093 42.906 42.059 -0.410 0.000 1.277 94 L HN 0.129 nan 8.230 nan 0.000 0.431 95 Q N 0.853 120.572 119.800 -0.134 0.000 2.287 95 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 95 Q C 0.280 176.251 176.000 -0.048 0.000 0.946 95 Q CA 0.925 56.707 55.803 -0.035 0.000 0.868 95 Q CB 0.865 29.586 28.738 -0.028 0.000 0.967 95 Q HN 0.656 nan 8.270 nan 0.000 0.516 96 T N -1.412 113.067 114.554 -0.125 0.000 2.930 96 T HA 0.561 4.911 4.350 -0.000 0.000 0.313 96 T C -0.750 173.845 174.700 -0.175 0.000 1.019 96 T CA -0.676 61.365 62.100 -0.097 0.000 1.004 96 T CB 1.251 70.093 68.868 -0.044 0.000 0.987 96 T HN -0.149 nan 8.240 nan 0.000 0.456 97 V N 4.002 123.775 119.914 -0.234 0.000 2.370 97 V HA 0.476 4.596 4.120 -0.000 0.000 0.283 97 V C 0.504 176.560 176.094 -0.063 0.000 1.023 97 V CA -0.690 61.472 62.300 -0.230 0.000 0.857 97 V CB 1.591 33.147 31.823 -0.446 0.000 0.985 97 V HN 1.013 nan 8.190 nan 0.000 0.443 98 T N 6.756 121.295 114.554 -0.026 0.000 2.738 98 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 98 T C -0.231 174.518 174.700 0.081 0.000 0.962 98 T CA -0.193 61.931 62.100 0.039 0.000 0.972 98 T CB 0.437 69.328 68.868 0.038 0.000 0.928 98 T HN 0.248 nan 8.240 nan 0.000 0.474 99 L N 4.506 125.811 121.223 0.137 0.000 2.326 99 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 99 L C -0.312 176.775 176.870 0.362 0.000 1.092 99 L CA -0.047 54.940 54.840 0.245 0.000 0.810 99 L CB 0.719 42.890 42.059 0.187 0.000 1.153 99 L HN 0.508 nan 8.230 nan 0.000 0.439 100 L N 4.710 126.108 121.223 0.292 0.000 2.334 100 L HA 0.695 5.035 4.340 -0.000 0.000 0.273 100 L C -0.707 176.133 176.870 -0.050 0.000 1.013 100 L CA -0.304 54.612 54.840 0.126 0.000 0.816 100 L CB 1.728 43.828 42.059 0.068 0.000 1.278 100 L HN 0.414 nan 8.230 nan 0.000 0.431 101 L N 2.740 123.805 121.223 -0.264 0.000 2.549 101 L HA 0.511 4.851 4.340 -0.000 0.000 0.259 101 L C -1.506 175.191 176.870 -0.287 0.000 0.934 101 L CA -0.530 54.044 54.840 -0.443 0.000 0.865 101 L CB 2.159 43.544 42.059 -1.123 0.000 1.352 101 L HN 0.661 nan 8.230 nan 0.000 0.410 102 K N 3.667 123.947 120.400 -0.200 0.000 2.601 102 K HA 0.806 5.126 4.320 -0.000 0.000 0.249 102 K C -1.695 174.838 176.600 -0.111 0.000 0.966 102 K CA -0.302 55.902 56.287 -0.138 0.000 0.827 102 K CB 2.089 34.533 32.500 -0.093 0.000 1.178 102 K HN 0.655 nan 8.250 nan 0.000 0.437 103 A N 3.312 126.071 122.820 -0.101 0.000 2.435 103 A HA 0.579 4.899 4.320 -0.000 0.000 0.304 103 A C -1.413 176.138 177.584 -0.054 0.000 1.064 103 A CA -0.660 51.335 52.037 -0.071 0.000 0.727 103 A CB 1.686 20.644 19.000 -0.069 0.000 1.284 103 A HN 0.788 nan 8.150 nan 0.000 0.415 104 E N 0.964 121.140 120.200 -0.039 0.000 2.359 104 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 104 E C 0.468 177.055 176.600 -0.022 0.000 0.920 104 E CA 0.029 56.410 56.400 -0.032 0.000 0.788 104 E CB 1.934 31.616 29.700 -0.029 0.000 1.279 104 E HN 2.084 nan 8.360 nan 0.000 0.438 105 G N 2.425 111.214 108.800 -0.019 0.000 2.641 105 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 105 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 105 G C -2.083 172.811 174.900 -0.009 0.000 1.315 105 G CA -0.291 44.801 45.100 -0.013 0.000 0.907 105 G HN 0.555 nan 8.290 nan 0.000 0.572 106 P HA 0.135 nan 4.420 nan 0.000 0.297 106 P C 0.157 177.454 177.300 -0.005 0.000 1.544 106 P CA 1.382 64.480 63.100 -0.004 0.000 0.798 106 P CB -0.668 31.029 31.700 -0.004 0.000 1.757 107 K N -1.278 119.118 120.400 -0.005 0.000 2.267 107 K HA 0.449 4.769 4.320 -0.000 0.000 0.246 107 K C -0.621 175.978 176.600 -0.002 0.000 0.954 107 K CA -0.997 55.285 56.287 -0.008 0.000 0.824 107 K CB 1.966 34.458 32.500 -0.012 0.000 1.167 107 K HN -0.198 nan 8.250 nan 0.000 0.431 108 E N 1.944 122.135 120.200 -0.014 0.000 2.200 108 E HA 0.159 4.509 4.350 -0.000 0.000 0.283 108 E C -1.039 175.562 176.600 0.001 0.000 1.015 108 E CA -0.842 55.546 56.400 -0.021 0.000 0.819 108 E CB 1.442 31.076 29.700 -0.111 0.000 1.081 108 E HN 0.404 nan 8.360 nan 0.000 0.397 109 V N 5.868 125.818 119.914 0.060 0.000 2.368 109 V HA 0.213 4.333 4.120 -0.000 0.000 0.266 109 V C 0.180 176.348 176.094 0.122 0.000 1.045 109 V CA -0.263 62.074 62.300 0.061 0.000 0.899 109 V CB 0.752 32.598 31.823 0.038 0.000 1.006 109 V HN 0.600 nan 8.190 nan 0.000 0.470 110 K N 2.851 123.308 120.400 0.095 0.000 2.211 110 K HA 0.695 5.015 4.320 -0.000 0.000 0.237 110 K C 1.233 177.958 176.600 0.208 0.000 1.002 110 K CA -0.338 56.030 56.287 0.136 0.000 0.885 110 K CB 1.630 34.174 32.500 0.073 0.000 1.136 110 K HN 0.524 nan 8.250 nan 0.000 0.448 111 A N 1.251 124.212 122.820 0.236 0.000 2.125 111 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 111 A C 1.838 179.613 177.584 0.319 0.000 1.156 111 A CA 1.225 53.458 52.037 0.327 0.000 0.671 111 A CB -0.569 18.510 19.000 0.131 0.000 0.794 111 A HN 0.752 nan 8.150 nan 0.000 0.459 112 R N -0.308 120.307 120.500 0.192 0.000 2.235 112 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 112 R C 0.141 176.538 176.300 0.162 0.000 1.059 112 R CA 1.601 57.790 56.100 0.148 0.000 0.997 112 R CB -0.667 29.686 30.300 0.087 0.000 0.884 112 R HN 0.297 nan 8.270 nan 0.000 0.462 113 D N 0.303 120.804 120.400 0.168 0.000 2.363 113 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 113 D C -0.445 175.888 176.300 0.055 0.000 0.994 113 D CA 0.389 54.433 54.000 0.074 0.000 0.890 113 D CB -0.083 40.717 40.800 0.000 0.000 0.906 113 D HN 0.063 nan 8.370 nan 0.000 0.530 114 F N 0.939 120.905 119.950 0.028 0.000 2.495 114 F HA 0.140 4.667 4.527 -0.000 0.000 0.365 114 F C 0.370 176.185 175.800 0.026 0.000 1.090 114 F CA -1.123 56.894 58.000 0.029 0.000 1.235 114 F CB 0.333 39.356 39.000 0.038 0.000 1.119 114 F HN -0.192 nan 8.300 nan 0.000 0.562 115 L N 4.167 125.483 121.223 0.156 0.000 2.513 115 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 115 L C -2.386 174.559 176.870 0.125 0.000 1.187 115 L CA -1.790 53.113 54.840 0.106 0.000 0.895 115 L CB -1.131 40.965 42.059 0.062 0.000 1.147 115 L HN 0.329 nan 8.230 nan 0.000 0.483 116 P HA 0.142 nan 4.420 nan 0.000 0.265 116 P C -0.646 176.691 177.300 0.061 0.000 1.187 116 P CA -0.083 63.063 63.100 0.077 0.000 0.766 116 P CB 0.738 32.473 31.700 0.057 0.000 0.820 117 V N 2.480 122.427 119.914 0.055 0.000 2.604 117 V HA 0.401 4.521 4.120 -0.000 0.000 0.305 117 V C 1.241 177.350 176.094 0.026 0.000 1.043 117 V CA -0.124 62.196 62.300 0.033 0.000 0.888 117 V CB 1.290 33.126 31.823 0.020 0.000 0.995 117 V HN 0.711 nan 8.190 nan 0.000 0.429 118 A N 2.933 125.760 122.820 0.013 0.000 1.870 118 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 118 A C 1.534 179.129 177.584 0.018 0.000 1.286 118 A CA 2.666 54.710 52.037 0.011 0.000 0.682 118 A CB -0.496 18.504 19.000 0.000 0.000 0.844 118 A HN 0.854 nan 8.150 nan 0.000 0.460 119 D N -1.513 118.893 120.400 0.010 0.000 2.340 119 D HA 0.230 4.870 4.640 -0.000 0.000 0.220 119 D C 0.026 176.372 176.300 0.078 0.000 1.039 119 D CA 0.199 54.218 54.000 0.030 0.000 0.866 119 D CB 0.349 41.155 40.800 0.010 0.000 0.913 119 D HN 0.155 nan 8.370 nan 0.000 0.523 120 V N 0.751 120.712 119.914 0.079 0.000 2.630 120 V HA 0.404 4.524 4.120 -0.000 0.000 0.305 120 V C -0.758 175.404 176.094 0.113 0.000 1.046 120 V CA -0.624 61.774 62.300 0.163 0.000 0.934 120 V CB 2.226 34.155 31.823 0.176 0.000 1.003 120 V HN 0.060 nan 8.190 nan 0.000 0.451 121 E N 5.140 125.408 120.200 0.112 0.000 2.293 121 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 121 E C -1.580 175.042 176.600 0.036 0.000 0.879 121 E CA -0.734 55.702 56.400 0.061 0.000 0.756 121 E CB 2.040 31.767 29.700 0.046 0.000 1.208 121 E HN 0.609 nan 8.360 nan 0.000 0.428 122 I N 4.695 125.277 120.570 0.020 0.000 2.328 122 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 122 I C 0.733 176.852 176.117 0.004 0.000 1.012 122 I CA -0.739 60.557 61.300 -0.006 0.000 1.195 122 I CB 1.287 39.274 38.000 -0.021 0.000 1.350 122 I HN 0.699 nan 8.210 nan 0.000 0.464 123 M N 3.318 122.916 119.600 -0.003 0.000 2.492 123 M HA 0.028 4.508 4.480 -0.000 0.000 0.262 123 M C 0.703 177.011 176.300 0.014 0.000 1.090 123 M CA 0.890 56.194 55.300 0.007 0.000 1.110 123 M CB -0.866 31.737 32.600 0.004 0.000 1.407 123 M HN 0.428 nan 8.290 nan 0.000 0.470 124 N N 0.779 119.484 118.700 0.007 0.000 3.025 124 N HA 0.177 4.917 4.740 -0.000 0.000 0.315 124 N C -1.995 173.533 175.510 0.030 0.000 1.511 124 N CA -1.779 51.282 53.050 0.018 0.000 1.097 124 N CB 0.524 39.017 38.487 0.009 0.000 1.395 124 N HN 0.015 nan 8.380 nan 0.000 0.511 125 P HA -0.070 nan 4.420 nan 0.000 0.213 125 P C 0.868 178.208 177.300 0.066 0.000 1.170 125 P CA 1.012 64.145 63.100 0.055 0.000 0.893 125 P CB 0.372 32.101 31.700 0.047 0.000 0.784 126 D N -1.091 119.340 120.400 0.052 0.000 2.378 126 D HA -0.043 4.597 4.640 -0.000 0.000 0.222 126 D C 0.550 176.890 176.300 0.068 0.000 0.980 126 D CA -0.089 53.941 54.000 0.049 0.000 0.907 126 D CB -0.768 40.053 40.800 0.034 0.000 0.899 126 D HN -0.055 nan 8.370 nan 0.000 0.527 127 L N 0.706 121.979 121.223 0.082 0.000 2.543 127 L HA 0.044 4.384 4.340 -0.000 0.000 0.285 127 L C -0.236 176.737 176.870 0.171 0.000 1.236 127 L CA 0.346 55.251 54.840 0.108 0.000 0.871 127 L CB 0.278 42.389 42.059 0.088 0.000 1.121 127 L HN 0.088 nan 8.230 nan 0.000 0.501 128 H N 4.624 123.725 119.070 0.052 0.000 2.594 128 H HA 0.289 4.845 4.556 -0.000 0.000 0.304 128 H C 0.394 175.758 175.328 0.060 0.000 1.068 128 H CA -1.014 55.065 56.048 0.051 0.000 1.308 128 H CB 0.889 30.674 29.762 0.038 0.000 1.409 128 H HN 0.729 nan 8.280 nan 0.000 0.460 129 I N 3.338 124.102 120.570 0.324 0.000 2.512 129 I HA 0.242 4.412 4.170 -0.000 0.000 0.247 129 I C 1.050 177.164 176.117 -0.005 0.000 1.094 129 I CA 0.689 62.067 61.300 0.130 0.000 1.427 129 I CB -0.886 37.217 38.000 0.172 0.000 1.149 129 I HN 0.552 nan 8.210 nan 0.000 0.438 130 A N 0.255 123.166 122.820 0.152 0.000 2.586 130 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 130 A C -0.893 176.891 177.584 0.333 0.000 1.086 130 A CA -0.366 51.717 52.037 0.077 0.000 0.665 130 A CB 0.801 19.819 19.000 0.030 0.000 1.279 130 A HN 0.145 nan 8.150 nan 0.000 0.423 131 T N 0.785 115.467 114.554 0.214 0.000 2.842 131 T HA 0.586 4.935 4.350 -0.000 0.000 0.308 131 T C -0.778 173.966 174.700 0.074 0.000 1.041 131 T CA -0.275 61.931 62.100 0.175 0.000 0.964 131 T CB 0.347 69.322 68.868 0.177 0.000 0.972 131 T HN 0.388 nan 8.240 nan 0.000 0.460 132 L N 2.825 124.077 121.223 0.049 0.000 2.307 132 L HA 0.456 4.796 4.340 -0.000 0.000 0.282 132 L C 1.425 178.304 176.870 0.014 0.000 1.051 132 L CA -0.110 54.742 54.840 0.020 0.000 0.804 132 L CB 1.203 43.266 42.059 0.006 0.000 1.197 132 L HN 0.717 nan 8.230 nan 0.000 0.431 133 E N 1.671 121.877 120.200 0.009 0.000 2.041 133 E HA 0.112 4.462 4.350 -0.000 0.000 0.202 133 E C -0.141 176.460 176.600 0.001 0.000 0.945 133 E CA 0.313 56.717 56.400 0.006 0.000 0.878 133 E CB 0.492 30.196 29.700 0.006 0.000 0.886 133 E HN 0.533 nan 8.360 nan 0.000 0.487 134 E N -1.597 118.602 120.200 -0.002 0.000 2.366 134 E HA 0.287 4.637 4.350 -0.000 0.000 0.278 134 E C -0.734 175.862 176.600 -0.007 0.000 0.923 134 E CA 0.148 56.545 56.400 -0.004 0.000 0.761 134 E CB 1.850 31.548 29.700 -0.003 0.000 1.231 134 E HN 0.574 nan 8.360 nan 0.000 0.443 135 G N 2.299 111.093 108.800 -0.009 0.000 2.258 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.274 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.274 135 G C 0.500 175.391 174.900 -0.016 0.000 1.021 135 G CA 0.468 45.561 45.100 -0.012 0.000 0.798 135 G HN 0.533 nan 8.290 nan 0.000 0.507 136 G N 0.020 108.810 108.800 -0.016 0.000 2.391 136 G HA2 0.525 4.485 3.960 -0.000 0.000 0.305 136 G HA3 0.525 4.485 3.960 -0.000 0.000 0.305 136 G C 0.248 175.130 174.900 -0.029 0.000 1.072 136 G CA -0.650 44.438 45.100 -0.020 0.000 1.016 136 G HN 0.356 nan 8.290 nan 0.000 0.418 137 R N 2.968 123.446 120.500 -0.036 0.000 2.239 137 R HA 0.264 4.604 4.340 -0.000 0.000 0.332 137 R C -1.324 174.937 176.300 -0.065 0.000 0.988 137 R CA -0.883 55.189 56.100 -0.048 0.000 0.859 137 R CB 1.804 32.077 30.300 -0.045 0.000 1.148 137 R HN 0.294 nan 8.270 nan 0.000 0.482 138 L N 4.153 125.332 121.223 -0.073 0.000 2.372 138 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 138 L C -1.087 175.712 176.870 -0.118 0.000 0.989 138 L CA -0.685 54.097 54.840 -0.096 0.000 0.841 138 L CB 1.306 43.316 42.059 -0.082 0.000 1.225 138 L HN 0.487 nan 8.230 nan 0.000 0.414 139 N N 6.480 125.094 118.700 -0.143 0.000 2.491 139 N HA 0.636 5.376 4.740 -0.000 0.000 0.274 139 N C -0.996 174.396 175.510 -0.197 0.000 1.023 139 N CA -0.451 52.509 53.050 -0.151 0.000 0.902 139 N CB 1.170 39.585 38.487 -0.120 0.000 1.267 139 N HN 0.700 nan 8.380 nan 0.000 0.503 140 M N 0.614 120.112 119.600 -0.169 0.000 2.704 140 M HA 0.660 5.140 4.480 -0.000 0.000 0.284 140 M C -1.550 174.738 176.300 -0.021 0.000 1.275 140 M CA -0.544 54.671 55.300 -0.141 0.000 0.811 140 M CB 2.529 35.065 32.600 -0.107 0.000 1.741 140 M HN 0.209 nan 8.290 nan 0.000 0.458 141 E N 1.947 122.199 120.200 0.087 0.000 2.316 141 E HA 0.420 4.770 4.350 -0.000 0.000 0.254 141 E C -1.319 175.397 176.600 0.192 0.000 0.902 141 E CA -0.800 55.702 56.400 0.170 0.000 0.801 141 E CB 2.776 32.608 29.700 0.221 0.000 1.270 141 E HN 0.611 nan 8.360 nan 0.000 0.414 142 V N 2.291 122.348 119.914 0.237 0.000 2.328 142 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 142 V C -0.070 176.112 176.094 0.148 0.000 1.021 142 V CA -0.703 61.720 62.300 0.205 0.000 0.838 142 V CB 1.079 33.067 31.823 0.274 0.000 0.999 142 V HN 0.558 nan 8.190 nan 0.000 0.447 143 R N 5.198 125.760 120.500 0.104 0.000 2.774 143 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 143 R C -1.008 175.345 176.300 0.089 0.000 1.068 143 R CA 0.288 56.433 56.100 0.074 0.000 1.180 143 R CB 1.032 31.356 30.300 0.040 0.000 1.077 143 R HN 0.719 nan 8.270 nan 0.000 0.513 144 V N 2.879 122.860 119.914 0.111 0.000 2.777 144 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 144 V C -1.213 175.050 176.094 0.282 0.000 1.112 144 V CA -0.785 61.638 62.300 0.205 0.000 0.917 144 V CB 2.251 34.245 31.823 0.285 0.000 1.018 144 V HN 0.924 nan 8.190 nan 0.000 0.426 145 D N 1.554 122.141 120.400 0.311 0.000 2.592 145 D HA 0.563 5.203 4.640 -0.000 0.000 0.263 145 D C -0.750 175.597 176.300 0.079 0.000 1.132 145 D CA -0.765 53.382 54.000 0.244 0.000 0.996 145 D CB 1.618 42.512 40.800 0.156 0.000 1.442 145 D HN 0.430 nan 8.370 nan 0.000 0.486 146 R N 0.731 121.195 120.500 -0.060 0.000 2.310 146 R HA 0.719 5.059 4.340 -0.000 0.000 0.324 146 R C -0.668 175.262 176.300 -0.617 0.000 0.955 146 R CA -0.332 55.581 56.100 -0.312 0.000 0.830 146 R CB 0.619 30.887 30.300 -0.052 0.000 1.154 146 R HN 0.627 nan 8.270 nan 0.000 0.458 147 G N 1.591 109.631 108.800 -1.266 0.000 2.911 147 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 147 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 147 G C -1.647 172.874 174.900 -0.631 0.000 1.283 147 G CA -0.339 44.091 45.100 -1.117 0.000 0.805 147 G HN 0.349 nan 8.290 nan 0.000 0.548 148 V N -0.027 119.863 119.914 -0.040 0.000 2.808 148 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 148 V C 0.891 177.202 176.094 0.362 0.000 1.099 148 V CA 0.516 62.915 62.300 0.165 0.000 0.920 148 V CB 0.681 32.549 31.823 0.074 0.000 1.014 148 V HN 2.403 nan 8.190 nan 0.000 0.425 149 G N 3.027 112.013 108.800 0.310 0.000 2.553 149 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 149 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 149 G C -0.933 174.117 174.900 0.250 0.000 1.277 149 G CA 0.582 45.833 45.100 0.252 0.000 0.910 149 G HN 1.613 nan 8.290 nan 0.000 0.576 150 Y N -0.183 120.143 120.300 0.042 0.000 2.335 150 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 150 Y C -0.204 175.663 175.900 -0.055 0.000 0.977 150 Y CA -0.832 57.236 58.100 -0.053 0.000 1.114 150 Y CB 1.937 40.375 38.460 -0.036 0.000 1.182 150 Y HN 0.593 nan 8.280 nan 0.000 0.463 151 V N 9.030 128.593 119.914 -0.585 0.000 2.419 151 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 151 V C -2.347 173.341 176.094 -0.676 0.000 1.017 151 V CA -2.145 59.900 62.300 -0.425 0.000 0.844 151 V CB 1.423 33.156 31.823 -0.150 0.000 1.011 151 V HN 0.741 nan 8.190 nan 0.000 0.429 152 P HA 0.040 nan 4.420 nan 0.000 0.265 152 P C 0.846 177.838 177.300 -0.513 0.000 1.187 152 P CA 0.264 63.079 63.100 -0.475 0.000 0.766 152 P CB 0.824 32.436 31.700 -0.147 0.000 0.820 153 A N 3.340 125.881 122.820 -0.465 0.000 2.032 153 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 153 A C 1.722 179.016 177.584 -0.483 0.000 1.165 153 A CA 1.768 53.458 52.037 -0.579 0.000 0.645 153 A CB -0.900 17.960 19.000 -0.233 0.000 0.807 153 A HN 0.554 nan 8.150 nan 0.000 0.453 154 E N -0.144 119.890 120.200 -0.278 0.000 2.107 154 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 154 E C 2.029 178.537 176.600 -0.154 0.000 0.982 154 E CA 1.033 57.340 56.400 -0.156 0.000 0.809 154 E CB -0.149 29.505 29.700 -0.077 0.000 0.756 154 E HN 0.401 nan 8.360 nan 0.000 0.459 155 K N 0.831 121.116 120.400 -0.191 0.000 2.026 155 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 155 K C 2.128 178.700 176.600 -0.046 0.000 1.048 155 K CA 1.904 58.129 56.287 -0.103 0.000 0.929 155 K CB -0.282 32.165 32.500 -0.088 0.000 0.713 155 K HN 0.572 nan 8.250 nan 0.000 0.439 156 H N -2.086 116.968 119.070 -0.027 0.000 2.399 156 H HA 0.107 4.663 4.556 -0.000 0.000 0.300 156 H C 0.705 176.031 175.328 -0.005 0.000 1.048 156 H CA 0.582 56.626 56.048 -0.007 0.000 1.370 156 H CB -0.367 29.394 29.762 -0.002 0.000 1.428 156 H HN 0.207 nan 8.280 nan 0.000 0.534 157 G N 3.398 112.338 108.800 0.233 0.000 2.342 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 157 G C -0.250 174.768 174.900 0.197 0.000 0.922 157 G CA 0.233 45.445 45.100 0.186 0.000 1.342 157 G HN 0.326 nan 8.290 nan 0.000 0.430 158 I N 0.837 121.546 120.570 0.233 0.000 2.575 158 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 158 I C 0.864 176.999 176.117 0.030 0.000 1.085 158 I CA -0.093 61.234 61.300 0.046 0.000 1.403 158 I CB 1.355 39.307 38.000 -0.081 0.000 1.409 158 I HN 0.397 nan 8.210 nan 0.000 0.557 159 K N 4.676 125.077 120.400 0.001 0.000 2.753 159 K HA 0.257 4.577 4.320 -0.000 0.000 0.185 159 K C -0.238 176.340 176.600 -0.036 0.000 1.071 159 K CA -0.415 55.865 56.287 -0.013 0.000 0.999 159 K CB 1.122 33.617 32.500 -0.008 0.000 1.244 159 K HN 0.312 nan 8.250 nan 0.000 0.594 160 D N 1.195 121.567 120.400 -0.048 0.000 2.154 160 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 160 D C 0.149 176.375 176.300 -0.124 0.000 0.977 160 D CA 0.985 54.943 54.000 -0.069 0.000 0.869 160 D CB 0.379 41.147 40.800 -0.055 0.000 1.022 160 D HN 0.183 nan 8.370 nan 0.000 0.461 161 R N 0.253 120.638 120.500 -0.191 0.000 2.670 161 R HA 0.325 4.665 4.340 -0.000 0.000 0.289 161 R C 1.342 177.518 176.300 -0.207 0.000 0.965 161 R CA -0.376 55.541 56.100 -0.305 0.000 0.899 161 R CB 1.940 31.805 30.300 -0.726 0.000 1.173 161 R HN -0.003 nan 8.270 nan 0.000 0.456 162 I N 0.386 120.865 120.570 -0.153 0.000 2.423 162 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 162 I C 0.340 176.431 176.117 -0.043 0.000 1.151 162 I CA 1.588 62.843 61.300 -0.075 0.000 1.421 162 I CB -0.022 37.948 38.000 -0.050 0.000 1.079 162 I HN 0.512 nan 8.210 nan 0.000 0.431 163 N N 1.460 120.130 118.700 -0.050 0.000 2.270 163 N HA 0.358 5.098 4.740 -0.000 0.000 0.198 163 N C 0.446 176.028 175.510 0.119 0.000 1.117 163 N CA 0.477 53.562 53.050 0.059 0.000 0.845 163 N CB 0.394 38.971 38.487 0.149 0.000 0.980 163 N HN 0.556 nan 8.380 nan 0.000 0.486 164 A N 0.874 123.728 122.820 0.057 0.000 2.346 164 A HA 0.550 4.870 4.320 -0.000 0.000 0.252 164 A C 0.062 177.683 177.584 0.062 0.000 1.089 164 A CA -0.327 51.779 52.037 0.114 0.000 0.797 164 A CB 0.101 19.129 19.000 0.047 0.000 1.047 164 A HN 0.312 nan 8.150 nan 0.000 0.494 165 I N -1.493 119.113 120.570 0.059 0.000 2.478 165 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 165 I C -2.951 173.190 176.117 0.040 0.000 1.042 165 I CA -2.468 58.843 61.300 0.017 0.000 1.067 165 I CB 1.942 39.923 38.000 -0.031 0.000 1.233 165 I HN 0.235 nan 8.210 nan 0.000 0.431 166 P HA 0.259 nan 4.420 nan 0.000 0.272 166 P C -0.673 176.681 177.300 0.091 0.000 1.230 166 P CA -0.195 62.989 63.100 0.138 0.000 0.788 166 P CB 1.032 32.848 31.700 0.194 0.000 0.949 167 V N -0.853 119.148 119.914 0.145 0.000 3.040 167 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 167 V C -0.379 175.721 176.094 0.009 0.000 1.115 167 V CA -1.032 61.297 62.300 0.048 0.000 0.998 167 V CB 1.876 33.722 31.823 0.039 0.000 1.042 167 V HN 0.329 nan 8.190 nan 0.000 0.433 168 D N 1.982 122.326 120.400 -0.093 0.000 2.389 168 D HA 0.440 5.080 4.640 -0.000 0.000 0.247 168 D C 0.237 176.368 176.300 -0.281 0.000 1.128 168 D CA 0.301 54.154 54.000 -0.244 0.000 0.884 168 D CB 1.682 42.358 40.800 -0.208 0.000 1.194 168 D HN 0.944 nan 8.370 nan 0.000 0.441 169 A N 2.107 124.631 122.820 -0.494 0.000 2.302 169 A HA 0.398 4.718 4.320 -0.000 0.000 0.295 169 A C -0.089 177.086 177.584 -0.682 0.000 1.235 169 A CA -0.649 50.944 52.037 -0.740 0.000 0.876 169 A CB 0.310 18.654 19.000 -1.093 0.000 1.133 169 A HN 0.333 nan 8.150 nan 0.000 0.533 170 V N 3.658 123.311 119.914 -0.436 0.000 2.239 170 V HA 0.223 4.343 4.120 -0.000 0.000 0.267 170 V C -0.081 176.023 176.094 0.018 0.000 1.056 170 V CA -0.130 62.099 62.300 -0.119 0.000 0.830 170 V CB -0.482 31.343 31.823 0.003 0.000 1.090 170 V HN 0.825 nan 8.190 nan 0.000 0.459 171 F N 0.684 120.663 119.950 0.048 0.000 2.754 171 F HA 0.209 4.736 4.527 -0.000 0.000 0.297 171 F C 1.716 177.528 175.800 0.019 0.000 1.122 171 F CA 0.043 58.056 58.000 0.022 0.000 1.400 171 F CB 0.130 39.144 39.000 0.023 0.000 1.117 171 F HN 0.422 nan 8.300 nan 0.000 0.587 172 S N 1.747 117.571 115.700 0.207 0.000 2.481 172 S HA 0.162 4.632 4.470 -0.000 0.000 0.276 172 S C -1.534 173.123 174.600 0.094 0.000 1.247 172 S CA -1.244 57.033 58.200 0.127 0.000 1.053 172 S CB 0.853 64.112 63.200 0.099 0.000 0.925 172 S HN -0.111 nan 8.310 nan 0.000 0.491 173 P HA 0.016 nan 4.420 nan 0.000 0.226 173 P C -0.343 176.998 177.300 0.069 0.000 1.153 173 P CA 0.342 63.472 63.100 0.050 0.000 0.777 173 P CB 0.034 31.744 31.700 0.018 0.000 0.794 174 V N 1.327 121.286 119.914 0.075 0.000 2.427 174 V HA 0.131 4.251 4.120 -0.000 0.000 0.268 174 V C 1.669 177.824 176.094 0.101 0.000 1.046 174 V CA 0.036 62.395 62.300 0.098 0.000 0.970 174 V CB 0.840 32.712 31.823 0.083 0.000 1.001 174 V HN 0.041 nan 8.190 nan 0.000 0.476 175 R N 3.406 123.985 120.500 0.131 0.000 2.052 175 R HA 0.146 4.486 4.340 -0.000 0.000 0.224 175 R C 0.610 176.940 176.300 0.050 0.000 1.149 175 R CA 0.821 56.973 56.100 0.087 0.000 0.962 175 R CB 0.181 30.538 30.300 0.095 0.000 0.856 175 R HN 0.816 nan 8.270 nan 0.000 0.433 176 R N -0.647 119.912 120.500 0.099 0.000 2.680 176 R HA 0.486 4.825 4.340 -0.000 0.000 0.269 176 R C -1.407 175.024 176.300 0.218 0.000 1.026 176 R CA -0.766 55.351 56.100 0.027 0.000 0.889 176 R CB 1.614 31.768 30.300 -0.242 0.000 1.241 176 R HN -0.176 nan 8.270 nan 0.000 0.463 177 V N 0.484 120.502 119.914 0.173 0.000 2.919 177 V HA 0.976 5.096 4.120 -0.000 0.000 0.316 177 V C -0.543 175.723 176.094 0.286 0.000 1.077 177 V CA -0.433 62.034 62.300 0.277 0.000 0.977 177 V CB 1.788 33.714 31.823 0.173 0.000 1.039 177 V HN 1.059 nan 8.190 nan 0.000 0.441 178 A N 3.037 126.103 122.820 0.409 0.000 2.532 178 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 178 A C -1.281 176.598 177.584 0.491 0.000 1.058 178 A CA -0.490 51.783 52.037 0.393 0.000 0.729 178 A CB 1.320 20.517 19.000 0.330 0.000 1.285 178 A HN 1.348 nan 8.150 nan 0.000 0.396 179 F N 0.613 120.646 119.950 0.139 0.000 2.578 179 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 179 F C -0.513 175.351 175.800 0.106 0.000 1.094 179 F CA -0.884 57.195 58.000 0.131 0.000 0.923 179 F CB 1.814 40.878 39.000 0.107 0.000 1.230 179 F HN 0.454 nan 8.300 nan 0.000 0.450 180 Q N 2.782 122.632 119.800 0.083 0.000 2.365 180 Q HA 0.590 4.930 4.340 -0.000 0.000 0.269 180 Q C -1.172 174.857 176.000 0.048 0.000 1.061 180 Q CA -1.155 54.633 55.803 -0.024 0.000 0.816 180 Q CB 2.950 31.710 28.738 0.038 0.000 1.325 180 Q HN 0.712 nan 8.270 nan 0.000 0.446 181 V N 1.466 121.381 119.914 0.001 0.000 2.276 181 V HA 0.204 4.324 4.120 -0.000 0.000 0.268 181 V C -0.149 175.965 176.094 0.033 0.000 1.032 181 V CA -0.689 61.645 62.300 0.056 0.000 0.810 181 V CB 0.503 32.367 31.823 0.068 0.000 1.060 181 V HN 0.738 nan 8.190 nan 0.000 0.446 182 E N 1.673 121.898 120.200 0.041 0.000 2.242 182 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 182 E C -0.659 175.958 176.600 0.028 0.000 1.002 182 E CA -0.902 55.515 56.400 0.027 0.000 0.841 182 E CB 1.635 31.351 29.700 0.027 0.000 1.109 182 E HN 0.395 nan 8.360 nan 0.000 0.394 183 D N 1.134 121.544 120.400 0.018 0.000 2.423 183 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 183 D C -0.853 175.456 176.300 0.015 0.000 1.142 183 D CA 0.574 54.582 54.000 0.013 0.000 0.884 183 D CB 1.419 42.222 40.800 0.006 0.000 1.199 183 D HN 0.479 nan 8.370 nan 0.000 0.438 184 T N 0.789 115.350 114.554 0.012 0.000 2.900 184 T HA 0.586 4.936 4.350 -0.000 0.000 0.295 184 T C -0.917 173.787 174.700 0.005 0.000 1.044 184 T CA -1.014 61.093 62.100 0.012 0.000 0.995 184 T CB 0.951 69.831 68.868 0.020 0.000 1.072 184 T HN 0.458 nan 8.240 nan 0.000 0.473 185 R N 3.630 124.132 120.500 0.005 0.000 2.265 185 R HA 0.718 5.058 4.340 -0.000 0.000 0.328 185 R C -1.185 175.116 176.300 0.002 0.000 0.969 185 R CA -0.790 55.311 56.100 0.001 0.000 0.832 185 R CB 0.609 30.909 30.300 0.000 0.000 1.139 185 R HN 0.516 nan 8.270 nan 0.000 0.457 186 L N 4.857 126.079 121.223 -0.001 0.000 2.324 186 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 186 L C 0.954 177.823 176.870 -0.002 0.000 1.012 186 L CA 0.408 55.248 54.840 0.000 0.000 0.859 186 L CB 1.166 43.225 42.059 0.001 0.000 1.224 186 L HN 0.987 nan 8.230 nan 0.000 0.429 187 G N 3.459 112.258 108.800 -0.001 0.000 2.740 187 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.365 187 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.365 187 G C 0.750 175.648 174.900 -0.003 0.000 1.135 187 G CA 1.283 46.382 45.100 -0.002 0.000 0.948 187 G HN 0.631 nan 8.290 nan 0.000 0.629 188 Q N -0.033 119.764 119.800 -0.004 0.000 1.921 188 Q HA 0.133 4.473 4.340 -0.000 0.000 0.208 188 Q C 1.832 177.827 176.000 -0.008 0.000 0.994 188 Q CA 1.465 57.264 55.803 -0.006 0.000 0.857 188 Q CB -0.124 28.610 28.738 -0.006 0.000 0.925 188 Q HN 0.444 nan 8.270 nan 0.000 0.421 189 R N 0.377 120.870 120.500 -0.012 0.000 2.428 189 R HA 0.196 4.536 4.340 -0.000 0.000 0.294 189 R C 0.849 177.140 176.300 -0.015 0.000 1.000 189 R CA 0.355 56.446 56.100 -0.015 0.000 0.960 189 R CB 0.956 31.242 30.300 -0.022 0.000 1.076 189 R HN 0.513 nan 8.270 nan 0.000 0.475 190 T N -1.790 112.755 114.554 -0.014 0.000 2.976 190 T HA -0.067 4.283 4.350 -0.000 0.000 0.257 190 T C 0.556 175.246 174.700 -0.016 0.000 1.051 190 T CA 0.058 62.151 62.100 -0.012 0.000 1.141 190 T CB -0.184 68.679 68.868 -0.009 0.000 0.881 190 T HN 0.632 nan 8.240 nan 0.000 0.461 191 D N 2.871 123.257 120.400 -0.023 0.000 2.426 191 D HA 0.158 4.798 4.640 -0.000 0.000 0.261 191 D C -0.298 175.978 176.300 -0.041 0.000 1.245 191 D CA 0.216 54.198 54.000 -0.030 0.000 0.917 191 D CB 0.212 40.989 40.800 -0.037 0.000 1.123 191 D HN 0.407 nan 8.370 nan 0.000 0.508 192 L N 1.633 122.838 121.223 -0.031 0.000 2.513 192 L HA 0.276 4.616 4.340 -0.000 0.000 0.261 192 L C -0.867 175.996 176.870 -0.012 0.000 0.945 192 L CA -1.045 53.775 54.840 -0.032 0.000 0.848 192 L CB 2.312 44.361 42.059 -0.016 0.000 1.334 192 L HN 0.159 nan 8.230 nan 0.000 0.407 193 D N 1.986 122.379 120.400 -0.010 0.000 2.198 193 D HA 0.344 4.984 4.640 -0.000 0.000 0.245 193 D C -0.534 175.801 176.300 0.060 0.000 1.079 193 D CA -0.112 53.908 54.000 0.033 0.000 0.854 193 D CB 1.859 42.692 40.800 0.056 0.000 1.148 193 D HN 0.213 nan 8.370 nan 0.000 0.456 194 K N 2.984 123.428 120.400 0.073 0.000 2.425 194 K HA 0.384 4.704 4.320 -0.000 0.000 0.259 194 K C -1.505 175.168 176.600 0.121 0.000 0.978 194 K CA -0.880 55.459 56.287 0.087 0.000 0.883 194 K CB 0.827 33.367 32.500 0.067 0.000 1.110 194 K HN 0.267 nan 8.250 nan 0.000 0.436 195 L N 4.006 125.319 121.223 0.151 0.000 2.265 195 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 195 L C -0.893 176.103 176.870 0.210 0.000 1.033 195 L CA 0.321 55.279 54.840 0.198 0.000 0.814 195 L CB 1.581 43.763 42.059 0.205 0.000 1.203 195 L HN 0.601 nan 8.230 nan 0.000 0.423 196 T N 6.915 121.606 114.554 0.229 0.000 2.890 196 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 196 T C -0.970 173.910 174.700 0.299 0.000 0.993 196 T CA -0.649 61.593 62.100 0.237 0.000 0.979 196 T CB 0.314 69.283 68.868 0.168 0.000 0.967 196 T HN 0.712 nan 8.240 nan 0.000 0.441 197 L N 3.522 124.945 121.223 0.333 0.000 2.333 197 L HA 0.816 5.156 4.340 -0.000 0.000 0.280 197 L C -0.330 176.782 176.870 0.404 0.000 1.004 197 L CA -1.289 53.767 54.840 0.360 0.000 0.820 197 L CB 1.539 43.744 42.059 0.243 0.000 1.247 197 L HN 0.576 nan 8.230 nan 0.000 0.416 198 R N 3.708 124.455 120.500 0.413 0.000 2.265 198 R HA 0.741 5.081 4.340 -0.000 0.000 0.319 198 R C -1.237 175.279 176.300 0.360 0.000 1.006 198 R CA -0.593 55.726 56.100 0.366 0.000 0.880 198 R CB 1.306 31.842 30.300 0.392 0.000 1.077 198 R HN 0.519 nan 8.270 nan 0.000 0.454 199 I N 2.179 122.876 120.570 0.213 0.000 2.433 199 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 199 I C -0.437 175.732 176.117 0.086 0.000 1.001 199 I CA -0.543 60.927 61.300 0.283 0.000 1.119 199 I CB 1.238 39.387 38.000 0.249 0.000 1.289 199 I HN 0.477 nan 8.210 nan 0.000 0.438 200 W N 4.318 125.663 121.300 0.074 0.000 2.606 200 W HA 0.644 5.304 4.660 -0.000 0.000 0.332 200 W C -0.710 175.838 176.519 0.049 0.000 1.052 200 W CA -0.582 56.778 57.345 0.024 0.000 1.223 200 W CB 2.496 31.912 29.460 -0.073 0.000 1.383 200 W HN 0.294 nan 8.180 nan 0.000 0.524 201 T N 0.543 115.235 114.554 0.231 0.000 2.933 201 T HA 0.019 4.369 4.350 -0.000 0.000 0.305 201 T C 0.679 175.450 174.700 0.118 0.000 1.092 201 T CA -0.625 61.565 62.100 0.150 0.000 1.008 201 T CB 1.894 70.827 68.868 0.109 0.000 1.102 201 T HN 0.437 nan 8.240 nan 0.000 0.469 202 D N 0.660 121.112 120.400 0.088 0.000 2.351 202 D HA 0.056 4.696 4.640 -0.000 0.000 0.216 202 D C 1.561 177.888 176.300 0.045 0.000 0.968 202 D CA 1.265 55.303 54.000 0.064 0.000 0.899 202 D CB -0.221 40.607 40.800 0.047 0.000 0.907 202 D HN 1.008 nan 8.370 nan 0.000 0.514 203 G N -0.405 108.419 108.800 0.041 0.000 2.307 203 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.210 203 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.210 203 G C 1.142 176.042 174.900 0.000 0.000 1.005 203 G CA 0.672 45.787 45.100 0.024 0.000 0.634 203 G HN 0.414 nan 8.290 nan 0.000 0.496 204 S N -0.155 115.534 115.700 -0.019 0.000 2.369 204 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 204 S C 1.634 176.206 174.600 -0.046 0.000 1.043 204 S CA 3.120 61.282 58.200 -0.062 0.000 1.074 204 S CB -0.511 62.632 63.200 -0.095 0.000 0.962 204 S HN 1.901 nan 8.310 nan 0.000 0.433 205 V N -1.212 118.689 119.914 -0.021 0.000 3.284 205 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 205 V C 0.110 176.218 176.094 0.023 0.000 1.190 205 V CA -0.117 62.180 62.300 -0.006 0.000 1.038 205 V CB 1.150 32.967 31.823 -0.009 0.000 1.198 205 V HN 0.345 nan 8.190 nan 0.000 0.465 206 T N -0.618 113.958 114.554 0.037 0.000 2.952 206 T HA 0.613 4.963 4.350 -0.000 0.000 0.286 206 T C -1.927 172.834 174.700 0.102 0.000 1.024 206 T CA -1.616 60.521 62.100 0.061 0.000 1.029 206 T CB 1.621 70.521 68.868 0.055 0.000 1.094 206 T HN 0.631 nan 8.240 nan 0.000 0.515 207 P HA -0.078 nan 4.420 nan 0.000 0.214 207 P C 1.709 179.203 177.300 0.323 0.000 1.163 207 P CA 0.593 63.849 63.100 0.260 0.000 0.889 207 P CB -0.035 31.869 31.700 0.340 0.000 0.790 208 L N 0.338 121.825 121.223 0.439 0.000 1.971 208 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 208 L C 2.131 179.091 176.870 0.150 0.000 1.072 208 L CA 1.996 57.077 54.840 0.402 0.000 0.758 208 L CB -1.577 40.667 42.059 0.308 0.000 0.889 208 L HN -0.036 nan 8.230 nan 0.000 0.433 209 E N -0.573 119.690 120.200 0.103 0.000 2.065 209 E HA -0.326 4.024 4.350 -0.000 0.000 0.201 209 E C 2.118 178.723 176.600 0.008 0.000 1.016 209 E CA 1.519 57.946 56.400 0.045 0.000 0.818 209 E CB -0.397 29.323 29.700 0.033 0.000 0.749 209 E HN 0.685 nan 8.360 nan 0.000 0.453 210 A N 1.497 124.323 122.820 0.010 0.000 1.869 210 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 210 A C 2.170 179.707 177.584 -0.078 0.000 1.203 210 A CA 1.806 53.829 52.037 -0.023 0.000 0.638 210 A CB -0.953 18.048 19.000 0.001 0.000 0.831 210 A HN 0.329 nan 8.150 nan 0.000 0.450 211 L N 0.721 121.861 121.223 -0.139 0.000 2.021 211 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 211 L C 1.730 178.498 176.870 -0.170 0.000 1.074 211 L CA 2.722 57.415 54.840 -0.245 0.000 0.760 211 L CB -1.859 39.895 42.059 -0.508 0.000 0.889 211 L HN 0.528 nan 8.230 nan 0.000 0.433 212 N N -0.773 117.867 118.700 -0.100 0.000 2.084 212 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 212 N C 1.747 177.205 175.510 -0.087 0.000 1.030 212 N CA 1.758 54.761 53.050 -0.079 0.000 0.849 212 N CB -0.184 38.288 38.487 -0.025 0.000 1.012 212 N HN 0.561 nan 8.380 nan 0.000 0.423 213 Q N 0.501 120.258 119.800 -0.072 0.000 2.061 213 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 213 Q C 2.238 178.178 176.000 -0.101 0.000 0.984 213 Q CA 1.480 57.240 55.803 -0.072 0.000 0.846 213 Q CB -0.257 28.448 28.738 -0.055 0.000 0.902 213 Q HN 0.423 nan 8.270 nan 0.000 0.421 214 A N 1.224 123.975 122.820 -0.115 0.000 1.842 214 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 214 A C 2.469 179.953 177.584 -0.167 0.000 1.206 214 A CA 2.418 54.370 52.037 -0.142 0.000 0.630 214 A CB -1.435 17.474 19.000 -0.152 0.000 0.839 214 A HN 0.331 nan 8.150 nan 0.000 0.447 215 V N -2.081 117.731 119.914 -0.171 0.000 2.453 215 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 215 V C 2.185 178.178 176.094 -0.169 0.000 1.068 215 V CA 2.446 64.638 62.300 -0.179 0.000 1.070 215 V CB -1.042 30.669 31.823 -0.186 0.000 0.664 215 V HN 0.501 nan 8.190 nan 0.000 0.461 216 E N 0.720 120.833 120.200 -0.146 0.000 2.047 216 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 216 E C 2.190 178.698 176.600 -0.154 0.000 0.987 216 E CA 1.892 58.214 56.400 -0.131 0.000 0.799 216 E CB -0.289 29.353 29.700 -0.096 0.000 0.752 216 E HN 0.733 nan 8.360 nan 0.000 0.449 217 I N 0.997 121.463 120.570 -0.173 0.000 2.264 217 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 217 I C 2.514 178.395 176.117 -0.394 0.000 1.111 217 I CA 0.574 61.725 61.300 -0.249 0.000 1.382 217 I CB -0.326 37.513 38.000 -0.268 0.000 1.060 217 I HN 0.103 nan 8.210 nan 0.000 0.418 218 L N 0.941 121.976 121.223 -0.314 0.000 2.005 218 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 218 L C 2.625 179.349 176.870 -0.243 0.000 1.072 218 L CA 1.777 56.443 54.840 -0.291 0.000 0.744 218 L CB -0.773 41.149 42.059 -0.228 0.000 0.895 218 L HN 0.070 nan 8.230 nan 0.000 0.433 219 R N -0.290 120.081 120.500 -0.215 0.000 2.080 219 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 219 R C 2.157 178.306 176.300 -0.252 0.000 1.137 219 R CA 2.100 58.076 56.100 -0.207 0.000 0.943 219 R CB -0.278 29.923 30.300 -0.165 0.000 0.846 219 R HN 0.552 nan 8.270 nan 0.000 0.431 220 E N -1.104 118.957 120.200 -0.231 0.000 2.171 220 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 220 E C 1.845 178.016 176.600 -0.714 0.000 0.997 220 E CA 1.442 57.648 56.400 -0.324 0.000 0.810 220 E CB -0.143 29.461 29.700 -0.160 0.000 0.738 220 E HN 0.515 nan 8.360 nan 0.000 0.467 221 H N -0.197 118.427 119.070 -0.743 0.000 2.448 221 H HA 0.071 4.627 4.556 -0.000 0.000 0.292 221 H C 1.820 176.685 175.328 -0.772 0.000 1.035 221 H CA 0.512 56.064 56.048 -0.826 0.000 1.349 221 H CB 0.089 29.622 29.762 -0.381 0.000 1.425 221 H HN 0.046 nan 8.280 nan 0.000 0.539 222 L N 0.730 121.629 121.223 -0.540 0.000 2.362 222 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 222 L C 1.671 178.180 176.870 -0.601 0.000 1.134 222 L CA 1.637 56.061 54.840 -0.693 0.000 0.807 222 L CB -0.894 40.925 42.059 -0.400 0.000 0.927 222 L HN 0.450 nan 8.230 nan 0.000 0.447 223 T N -4.278 110.009 114.554 -0.446 0.000 3.014 223 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 223 T C 1.620 176.296 174.700 -0.041 0.000 1.078 223 T CA 0.170 62.140 62.100 -0.216 0.000 1.135 223 T CB -0.364 68.407 68.868 -0.162 0.000 0.895 223 T HN 0.070 nan 8.240 nan 0.000 0.480 224 Y N 0.820 121.015 120.300 -0.174 0.000 2.716 224 Y HA 0.166 4.716 4.550 -0.000 0.000 0.302 224 Y C 0.831 176.859 175.900 0.213 0.000 1.160 224 Y CA -1.210 56.868 58.100 -0.036 0.000 1.362 224 Y CB -1.107 37.299 38.460 -0.089 0.000 0.988 224 Y HN 0.236 nan 8.280 nan 0.000 0.546 225 F N -1.553 118.463 119.950 0.109 0.000 2.660 225 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 225 F C 1.963 177.786 175.800 0.039 0.000 1.132 225 F CA -0.611 57.423 58.000 0.057 0.000 1.372 225 F CB -0.776 38.243 39.000 0.032 0.000 1.003 225 F HN -0.015 nan 8.300 nan 0.000 0.524 226 S N 1.541 117.374 115.700 0.222 0.000 2.311 226 S HA -0.100 4.370 4.470 -0.000 0.000 0.209 226 S C 0.803 175.456 174.600 0.088 0.000 1.029 226 S CA 0.492 58.769 58.200 0.127 0.000 0.968 226 S CB -0.703 62.555 63.200 0.097 0.000 0.946 226 S HN 0.574 nan 8.310 nan 0.000 0.450 227 N N 2.416 121.159 118.700 0.072 0.000 2.439 227 N HA 0.391 5.131 4.740 -0.000 0.000 0.243 227 N C -2.764 172.764 175.510 0.029 0.000 1.088 227 N CA -1.304 51.771 53.050 0.041 0.000 0.940 227 N CB 0.697 39.201 38.487 0.028 0.000 1.180 227 N HN 0.216 nan 8.380 nan 0.000 0.505 228 P HA 0.124 nan 4.420 nan 0.000 0.271 228 P C -0.567 176.733 177.300 -0.001 0.000 1.244 228 P CA -0.106 62.996 63.100 0.004 0.000 0.793 228 P CB 0.582 32.282 31.700 0.000 0.000 0.984 229 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 229 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481