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 3cmb_1_C DATA FIRST_RESID -1 DATA SEQUENCE QGXFRPQDDF TYLXPVHFGG GKFDPETLVT QKATALSLSF ETERDLLENY DATA SEQUENCE IPEGFELLAP EVQVAFNKFT EINWLHGGQY NLINVAAPVR FHGKKDELDG DATA SEQUENCE AYTLVVWENK TAPILGGREQ TGIPKIYADI EDLHIVRPHF ATTVSYEGNT DATA SEQUENCE FLNXDFEATG SITGRDLDAL KSQFLTXNTL GWRYIPKVGA PGAELSQFVL DATA SEQUENCE YPQGXEVETA EVGKGSLKWT ELTPXQSPAQ YYIVNSLASL PIKRVTQAVL DATA SEQUENCE VEGRAILRAX GARVIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 -1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 -1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 3 R N 4.556 124.387 120.500 -1.115 0.000 2.574 3 R HA 0.850 5.190 4.340 -0.000 0.000 0.288 3 R C -3.234 172.412 176.300 -1.090 0.000 1.004 3 R CA -1.774 53.813 56.100 -0.856 0.000 0.895 3 R CB 0.845 30.905 30.300 -0.399 0.000 1.191 3 R HN 0.387 nan 8.270 nan 0.000 0.444 4 P HA 0.113 nan 4.420 nan 0.000 0.269 4 P C -0.707 176.479 177.300 -0.191 0.000 1.209 4 P CA -0.170 62.711 63.100 -0.365 0.000 0.776 4 P CB 0.679 32.254 31.700 -0.209 0.000 0.876 5 Q N 1.229 120.997 119.800 -0.054 0.000 2.230 5 Q HA 0.099 4.439 4.340 -0.000 0.000 0.248 5 Q C 0.524 176.586 176.000 0.105 0.000 0.915 5 Q CA -0.604 55.129 55.803 -0.116 0.000 0.900 5 Q CB 0.873 29.303 28.738 -0.514 0.000 1.229 5 Q HN 0.380 nan 8.270 nan 0.000 0.439 6 D N 1.132 121.581 120.400 0.082 0.000 2.133 6 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 6 D C 0.465 176.870 176.300 0.175 0.000 0.997 6 D CA 1.589 55.656 54.000 0.113 0.000 0.840 6 D CB 0.164 41.005 40.800 0.068 0.000 0.947 6 D HN 0.488 nan 8.370 nan 0.000 0.452 7 D N -1.316 119.256 120.400 0.287 0.000 2.643 7 D HA 0.091 4.731 4.640 -0.000 0.000 0.244 7 D C -0.848 175.635 176.300 0.305 0.000 1.257 7 D CA -0.323 53.820 54.000 0.239 0.000 0.831 7 D CB -0.182 40.736 40.800 0.195 0.000 1.043 7 D HN -0.135 nan 8.370 nan 0.000 0.488 8 F N 0.136 120.115 119.950 0.048 0.000 2.483 8 F HA 0.463 4.990 4.527 -0.000 0.000 0.329 8 F C 1.013 176.740 175.800 -0.122 0.000 1.064 8 F CA -0.953 57.004 58.000 -0.072 0.000 0.986 8 F CB 1.572 40.446 39.000 -0.210 0.000 1.218 8 F HN -0.235 nan 8.300 nan 0.000 0.484 9 T N -1.065 113.394 114.554 -0.159 0.000 2.885 9 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 9 T C -1.371 173.129 174.700 -0.333 0.000 1.019 9 T CA -0.568 61.476 62.100 -0.093 0.000 1.010 9 T CB 1.427 70.301 68.868 0.011 0.000 1.022 9 T HN 0.375 nan 8.240 nan 0.000 0.466 10 Y N -0.029 120.351 120.300 0.133 0.000 2.588 10 Y HA 0.732 5.281 4.550 -0.000 0.000 0.343 10 Y C -0.399 175.541 175.900 0.067 0.000 1.065 10 Y CA -1.332 56.836 58.100 0.114 0.000 1.038 10 Y CB 1.954 40.487 38.460 0.122 0.000 1.297 10 Y HN 0.634 nan 8.280 nan 0.000 0.467 14 V N 1.369 121.000 119.914 -0.471 0.000 2.490 14 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 14 V C 2.370 178.033 176.094 -0.719 0.000 1.061 14 V CA 2.134 64.198 62.300 -0.392 0.000 1.064 14 V CB -1.085 30.528 31.823 -0.349 0.000 0.670 14 V HN 0.770 nan 8.190 nan 0.000 0.461 15 H N -2.408 116.117 119.070 -0.909 0.000 2.559 15 H HA -0.019 4.537 4.556 -0.000 0.000 0.273 15 H C 1.522 176.244 175.328 -1.010 0.000 1.000 15 H CA 0.775 55.807 56.048 -1.694 0.000 1.195 15 H CB -0.314 28.683 29.762 -1.276 0.000 1.368 15 H HN 0.449 nan 8.280 nan 0.000 0.592 16 F N 1.639 121.356 119.950 -0.388 0.000 2.693 16 F HA 0.358 4.885 4.527 -0.000 0.000 0.303 16 F C 1.534 177.368 175.800 0.057 0.000 1.097 16 F CA 0.596 58.553 58.000 -0.072 0.000 1.330 16 F CB 0.400 39.376 39.000 -0.041 0.000 1.067 16 F HN 0.502 nan 8.300 nan 0.000 0.565 17 G N -0.391 108.564 108.800 0.258 0.000 2.592 17 G HA2 0.327 4.287 3.960 -0.000 0.000 0.684 17 G HA3 0.327 4.287 3.960 -0.000 0.000 0.684 17 G C -0.170 175.041 174.900 0.518 0.000 1.291 17 G CA -0.650 44.733 45.100 0.471 0.000 0.891 17 G HN 0.672 nan 8.290 nan 0.000 0.544 18 G N -1.660 107.395 108.800 0.426 0.000 2.896 18 G HA2 1.058 5.018 3.960 -0.000 0.000 0.247 18 G HA3 1.058 5.018 3.960 -0.000 0.000 0.247 18 G C -0.026 174.966 174.900 0.155 0.000 1.187 18 G CA 0.628 45.774 45.100 0.076 0.000 0.837 18 G HN 2.239 nan 8.290 nan 0.000 0.559 19 G N -0.616 108.146 108.800 -0.063 0.000 2.696 19 G HA2 0.530 4.489 3.960 -0.000 0.000 0.295 19 G HA3 0.530 4.489 3.960 -0.000 0.000 0.295 19 G C -1.233 173.101 174.900 -0.944 0.000 1.398 19 G CA -0.674 44.251 45.100 -0.292 0.000 0.920 19 G HN 0.522 nan 8.290 nan 0.000 0.492 20 K N 0.882 120.514 120.400 -1.281 0.000 2.472 20 K HA 0.196 4.515 4.320 -0.000 0.000 0.280 20 K C -0.143 176.171 176.600 -0.477 0.000 1.028 20 K CA -0.527 55.058 56.287 -1.170 0.000 1.045 20 K CB -0.011 32.092 32.500 -0.662 0.000 0.902 20 K HN 0.286 nan 8.250 nan 0.000 0.478 21 F N 3.879 123.577 119.950 -0.419 0.000 2.608 21 F HA 0.134 4.661 4.527 -0.000 0.000 0.380 21 F C -0.051 175.648 175.800 -0.168 0.000 1.083 21 F CA 0.532 58.400 58.000 -0.219 0.000 1.266 21 F CB 0.457 39.380 39.000 -0.129 0.000 1.076 21 F HN 0.627 nan 8.300 nan 0.000 0.574 22 D N 8.356 128.151 120.400 -1.008 0.000 2.686 22 D HA 0.287 4.927 4.640 -0.000 0.000 0.249 22 D C -2.043 173.633 176.300 -1.040 0.000 1.260 22 D CA -2.152 51.368 54.000 -0.800 0.000 0.910 22 D CB 2.144 42.698 40.800 -0.410 0.000 1.323 22 D HN 0.232 nan 8.370 nan 0.000 0.561 23 P HA -0.056 nan 4.420 nan 0.000 0.225 23 P C 0.311 177.448 177.300 -0.272 0.000 1.148 23 P CA 0.751 63.574 63.100 -0.463 0.000 0.779 23 P CB 0.612 32.238 31.700 -0.123 0.000 0.780 24 E N -0.618 119.424 120.200 -0.263 0.000 2.496 24 E HA 0.121 4.471 4.350 -0.000 0.000 0.200 24 E C 0.041 176.540 176.600 -0.168 0.000 1.016 24 E CA -0.075 56.225 56.400 -0.168 0.000 0.962 24 E CB -0.358 29.270 29.700 -0.120 0.000 1.071 24 E HN 0.106 nan 8.360 nan 0.000 0.457 25 T N 1.820 116.237 114.554 -0.227 0.000 2.908 25 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 25 T C 0.534 175.164 174.700 -0.117 0.000 1.019 25 T CA 0.531 62.524 62.100 -0.178 0.000 1.152 25 T CB 0.334 69.073 68.868 -0.214 0.000 0.966 25 T HN 0.049 nan 8.240 nan 0.000 0.540 26 L N 3.220 124.396 121.223 -0.079 0.000 2.342 26 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 26 L C -0.384 176.478 176.870 -0.013 0.000 1.008 26 L CA -1.271 53.543 54.840 -0.043 0.000 0.818 26 L CB 1.940 43.979 42.059 -0.034 0.000 1.296 26 L HN 0.291 nan 8.230 nan 0.000 0.427 27 V N 0.848 120.763 119.914 0.001 0.000 2.384 27 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 27 V C 0.060 176.166 176.094 0.020 0.000 1.020 27 V CA -0.401 61.932 62.300 0.054 0.000 0.850 27 V CB 1.680 33.513 31.823 0.017 0.000 0.987 27 V HN 0.904 nan 8.190 nan 0.000 0.436 28 T N 2.775 117.349 114.554 0.033 0.000 2.861 28 T HA 0.852 5.202 4.350 -0.000 0.000 0.287 28 T C -0.903 173.770 174.700 -0.045 0.000 1.003 28 T CA -0.729 61.357 62.100 -0.023 0.000 0.977 28 T CB 2.009 70.864 68.868 -0.021 0.000 0.996 28 T HN 0.832 nan 8.240 nan 0.000 0.448 29 Q N 0.935 120.679 119.800 -0.093 0.000 2.647 29 Q HA 0.430 4.770 4.340 -0.000 0.000 0.283 29 Q C -1.784 174.162 176.000 -0.090 0.000 0.943 29 Q CA -1.260 54.476 55.803 -0.112 0.000 0.813 29 Q CB 1.496 30.106 28.738 -0.213 0.000 1.477 29 Q HN 0.629 nan 8.270 nan 0.000 0.393 30 K N 0.462 120.834 120.400 -0.047 0.000 2.185 30 K HA 0.746 5.066 4.320 -0.000 0.000 0.271 30 K C -0.890 175.729 176.600 0.031 0.000 1.013 30 K CA -0.089 56.189 56.287 -0.014 0.000 0.943 30 K CB 1.548 34.046 32.500 -0.003 0.000 0.998 30 K HN 0.638 nan 8.250 nan 0.000 0.468 31 A N 1.772 124.625 122.820 0.056 0.000 2.422 31 A HA 0.525 4.845 4.320 -0.000 0.000 0.302 31 A C -0.922 176.705 177.584 0.071 0.000 1.041 31 A CA -0.666 51.460 52.037 0.148 0.000 0.708 31 A CB 1.672 20.786 19.000 0.190 0.000 1.257 31 A HN 0.556 nan 8.150 nan 0.000 0.414 32 T N 1.278 115.863 114.554 0.052 0.000 2.829 32 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 32 T C -0.290 174.417 174.700 0.012 0.000 0.999 32 T CA 0.050 62.168 62.100 0.030 0.000 0.983 32 T CB 1.637 70.548 68.868 0.072 0.000 0.968 32 T HN 1.457 nan 8.240 nan 0.000 0.446 33 A N 2.635 125.465 122.820 0.017 0.000 2.374 33 A HA 0.762 5.082 4.320 -0.000 0.000 0.305 33 A C -1.284 176.299 177.584 -0.001 0.000 1.053 33 A CA -0.697 51.362 52.037 0.037 0.000 0.726 33 A CB 1.124 20.174 19.000 0.083 0.000 1.229 33 A HN 0.705 nan 8.150 nan 0.000 0.431 34 L N 2.601 123.856 121.223 0.055 0.000 2.277 34 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 34 L C -0.035 176.814 176.870 -0.035 0.000 1.028 34 L CA 0.201 54.960 54.840 -0.135 0.000 0.835 34 L CB 1.246 43.192 42.059 -0.189 0.000 1.215 34 L HN 0.556 nan 8.230 nan 0.000 0.425 35 S N 6.234 121.901 115.700 -0.054 0.000 2.456 35 S HA 0.752 5.222 4.470 -0.000 0.000 0.316 35 S C -0.815 173.809 174.600 0.040 0.000 1.089 35 S CA -0.648 57.571 58.200 0.033 0.000 1.101 35 S CB 0.318 63.579 63.200 0.102 0.000 0.995 35 S HN 0.608 nan 8.310 nan 0.000 0.468 36 L N 3.406 124.674 121.223 0.075 0.000 2.354 36 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 36 L C -0.258 176.688 176.870 0.126 0.000 1.005 36 L CA -0.820 54.091 54.840 0.118 0.000 0.819 36 L CB 2.378 44.528 42.059 0.151 0.000 1.311 36 L HN 0.513 nan 8.230 nan 0.000 0.423 37 S N 1.671 117.451 115.700 0.135 0.000 2.513 37 S HA 0.793 5.263 4.470 -0.000 0.000 0.299 37 S C -0.960 173.767 174.600 0.211 0.000 1.087 37 S CA -0.536 57.723 58.200 0.098 0.000 1.012 37 S CB 1.755 64.981 63.200 0.044 0.000 1.044 37 S HN 0.445 nan 8.310 nan 0.000 0.485 38 F N 0.013 120.017 119.950 0.090 0.000 2.588 38 F HA 0.712 5.239 4.527 -0.000 0.000 0.310 38 F C -0.545 175.308 175.800 0.088 0.000 1.082 38 F CA -1.116 56.939 58.000 0.092 0.000 0.929 38 F CB 1.023 40.090 39.000 0.111 0.000 1.254 38 F HN 0.520 nan 8.300 nan 0.000 0.455 39 E N 1.956 122.342 120.200 0.310 0.000 2.283 39 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 39 E C -0.891 175.906 176.600 0.329 0.000 1.027 39 E CA -0.220 56.300 56.400 0.200 0.000 0.843 39 E CB 1.319 31.106 29.700 0.146 0.000 1.062 39 E HN 0.893 nan 8.360 nan 0.000 0.401 40 T N 2.280 116.964 114.554 0.216 0.000 2.645 40 T HA 0.245 4.595 4.350 -0.000 0.000 0.273 40 T C -1.263 173.521 174.700 0.140 0.000 0.960 40 T CA -0.738 61.512 62.100 0.250 0.000 1.051 40 T CB 1.020 70.093 68.868 0.343 0.000 1.366 40 T HN 0.400 nan 8.240 nan 0.000 0.536 41 E N 1.996 122.273 120.200 0.129 0.000 2.167 41 E HA 0.228 4.578 4.350 -0.000 0.000 0.284 41 E C 0.806 177.440 176.600 0.057 0.000 1.016 41 E CA -0.249 56.200 56.400 0.081 0.000 0.817 41 E CB 1.538 31.283 29.700 0.074 0.000 1.080 41 E HN 0.582 nan 8.360 nan 0.000 0.397 42 R N 3.200 123.723 120.500 0.037 0.000 2.083 42 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 42 R C 0.684 176.985 176.300 0.002 0.000 1.137 42 R CA 1.823 57.934 56.100 0.019 0.000 0.951 42 R CB 0.189 30.497 30.300 0.013 0.000 0.851 42 R HN 0.353 nan 8.270 nan 0.000 0.434 43 D N 0.439 120.839 120.400 -0.002 0.000 2.178 43 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 43 D C 1.956 178.225 176.300 -0.052 0.000 0.974 43 D CA 1.037 55.023 54.000 -0.023 0.000 0.841 43 D CB -0.022 40.769 40.800 -0.015 0.000 0.953 43 D HN 0.337 nan 8.370 nan 0.000 0.478 44 L N -0.062 121.143 121.223 -0.030 0.000 2.131 44 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 44 L C 2.216 179.022 176.870 -0.106 0.000 1.087 44 L CA 0.261 55.067 54.840 -0.057 0.000 0.767 44 L CB -0.148 41.927 42.059 0.027 0.000 0.917 44 L HN 0.055 nan 8.230 nan 0.000 0.441 45 L N 0.002 121.220 121.223 -0.007 0.000 2.156 45 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 45 L C 2.233 179.084 176.870 -0.031 0.000 1.095 45 L CA 1.613 56.484 54.840 0.052 0.000 0.770 45 L CB -0.468 41.635 42.059 0.073 0.000 0.914 45 L HN 0.176 nan 8.230 nan 0.000 0.439 46 E N -0.456 119.702 120.200 -0.071 0.000 2.265 46 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 46 E C 1.512 178.028 176.600 -0.139 0.000 0.996 46 E CA 0.809 57.161 56.400 -0.079 0.000 0.832 46 E CB -0.135 29.531 29.700 -0.057 0.000 0.756 46 E HN 0.541 nan 8.360 nan 0.000 0.491 47 N N 0.006 118.537 118.700 -0.283 0.000 2.443 47 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 47 N C 0.601 175.887 175.510 -0.374 0.000 1.037 47 N CA 1.053 53.861 53.050 -0.405 0.000 0.896 47 N CB 0.019 38.128 38.487 -0.631 0.000 0.959 47 N HN 0.328 nan 8.380 nan 0.000 0.442 48 Y N -0.411 119.896 120.300 0.012 0.000 2.481 48 Y HA 0.352 4.901 4.550 -0.000 0.000 0.247 48 Y C 0.290 176.190 175.900 0.001 0.000 1.151 48 Y CA -0.654 57.463 58.100 0.029 0.000 1.238 48 Y CB 0.606 39.087 38.460 0.035 0.000 1.179 48 Y HN -0.145 nan 8.280 nan 0.000 0.524 49 I N 2.861 123.437 120.570 0.010 0.000 2.354 49 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 49 I C -2.473 173.551 176.117 -0.155 0.000 0.989 49 I CA -2.750 58.433 61.300 -0.196 0.000 1.188 49 I CB 1.208 39.103 38.000 -0.175 0.000 1.342 49 I HN -0.128 nan 8.210 nan 0.000 0.457 50 P HA 0.198 nan 4.420 nan 0.000 0.274 50 P C -0.403 176.917 177.300 0.034 0.000 1.231 50 P CA -0.506 62.577 63.100 -0.029 0.000 0.790 50 P CB 0.568 32.238 31.700 -0.050 0.000 0.951 51 E N 0.609 120.832 120.200 0.039 0.000 2.502 51 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 51 E C 1.084 177.681 176.600 -0.005 0.000 0.974 51 E CA 1.180 57.591 56.400 0.018 0.000 0.936 51 E CB -0.254 29.456 29.700 0.018 0.000 0.926 51 E HN 0.789 nan 8.360 nan 0.000 0.459 52 G N 2.439 111.188 108.800 -0.084 0.000 2.278 52 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.210 52 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.210 52 G C -0.215 174.403 174.900 -0.471 0.000 1.000 52 G CA -0.607 44.324 45.100 -0.283 0.000 0.635 52 G HN 0.396 nan 8.290 nan 0.000 0.495 53 F N 1.253 121.116 119.950 -0.144 0.000 2.522 53 F HA 0.698 5.225 4.527 -0.000 0.000 0.324 53 F C 0.303 176.074 175.800 -0.048 0.000 1.077 53 F CA -0.868 57.064 58.000 -0.113 0.000 0.944 53 F CB 1.984 40.843 39.000 -0.235 0.000 1.175 53 F HN 0.067 nan 8.300 nan 0.000 0.468 54 E N 2.515 122.833 120.200 0.197 0.000 2.151 54 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 54 E C -1.424 175.232 176.600 0.094 0.000 0.936 54 E CA -1.097 55.387 56.400 0.140 0.000 0.777 54 E CB 1.489 31.317 29.700 0.214 0.000 1.108 54 E HN 0.573 nan 8.360 nan 0.000 0.401 55 L N 6.151 127.404 121.223 0.050 0.000 2.369 55 L HA 0.117 4.457 4.340 -0.000 0.000 0.279 55 L C 0.178 177.066 176.870 0.030 0.000 1.108 55 L CA 0.512 55.368 54.840 0.025 0.000 0.852 55 L CB 0.445 42.507 42.059 0.006 0.000 1.169 55 L HN 0.831 nan 8.230 nan 0.000 0.452 56 L N 5.126 126.366 121.223 0.028 0.000 2.418 56 L HA 0.349 4.689 4.340 -0.000 0.000 0.218 56 L C 0.651 177.531 176.870 0.016 0.000 1.125 56 L CA 0.496 55.351 54.840 0.025 0.000 0.835 56 L CB -0.353 41.720 42.059 0.023 0.000 0.953 56 L HN 0.825 nan 8.230 nan 0.000 0.454 57 A N -0.281 122.545 122.820 0.009 0.000 2.594 57 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 57 A C -2.649 174.934 177.584 -0.002 0.000 1.056 57 A CA -0.718 51.322 52.037 0.004 0.000 0.693 57 A CB 0.911 19.911 19.000 0.000 0.000 1.278 57 A HN -0.190 nan 8.150 nan 0.000 0.408 58 P HA 0.267 nan 4.420 nan 0.000 0.231 58 P C -0.709 176.582 177.300 -0.016 0.000 1.811 58 P CA 0.473 63.577 63.100 0.007 0.000 1.051 58 P CB 0.017 31.734 31.700 0.029 0.000 1.951 59 E N 1.074 121.236 120.200 -0.063 0.000 2.292 59 E HA 0.420 4.769 4.350 -0.000 0.000 0.272 59 E C -1.579 174.871 176.600 -0.250 0.000 0.881 59 E CA -0.937 55.375 56.400 -0.147 0.000 0.754 59 E CB 2.248 31.896 29.700 -0.087 0.000 1.201 59 E HN -0.116 nan 8.360 nan 0.000 0.425 60 V N 3.858 123.440 119.914 -0.553 0.000 2.459 60 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 60 V C -0.530 175.315 176.094 -0.414 0.000 1.029 60 V CA -0.751 61.219 62.300 -0.549 0.000 0.874 60 V CB 1.634 32.965 31.823 -0.821 0.000 0.985 60 V HN 0.710 nan 8.190 nan 0.000 0.438 61 Q N 3.111 122.818 119.800 -0.156 0.000 2.303 61 Q HA 0.650 4.990 4.340 -0.000 0.000 0.257 61 Q C -1.155 174.884 176.000 0.065 0.000 0.941 61 Q CA -0.459 55.321 55.803 -0.037 0.000 0.931 61 Q CB 2.241 30.956 28.738 -0.038 0.000 1.215 61 Q HN 0.576 nan 8.270 nan 0.000 0.437 62 V N 1.577 121.576 119.914 0.142 0.000 2.483 62 V HA 0.782 4.902 4.120 -0.000 0.000 0.297 62 V C -0.747 175.433 176.094 0.142 0.000 1.027 62 V CA -0.716 61.710 62.300 0.209 0.000 0.855 62 V CB 1.608 33.625 31.823 0.325 0.000 0.995 62 V HN 0.812 nan 8.190 nan 0.000 0.424 63 A N 4.551 127.446 122.820 0.124 0.000 2.381 63 A HA 0.788 5.107 4.320 -0.000 0.000 0.299 63 A C -1.100 176.547 177.584 0.105 0.000 1.049 63 A CA -0.507 51.587 52.037 0.095 0.000 0.715 63 A CB 1.089 20.120 19.000 0.051 0.000 1.222 63 A HN 0.835 nan 8.150 nan 0.000 0.428 64 F N 3.694 123.623 119.950 -0.035 0.000 2.456 64 F HA 0.411 4.938 4.527 -0.000 0.000 0.358 64 F C 0.003 175.736 175.800 -0.111 0.000 1.095 64 F CA 0.240 58.198 58.000 -0.070 0.000 1.216 64 F CB 0.550 39.502 39.000 -0.080 0.000 1.125 64 F HN 0.602 nan 8.300 nan 0.000 0.549 65 N N 5.642 123.761 118.700 -0.969 0.000 2.225 65 N HA 0.240 4.980 4.740 -0.000 0.000 0.298 65 N C -1.755 172.928 175.510 -1.379 0.000 1.076 65 N CA -0.985 51.483 53.050 -0.970 0.000 0.792 65 N CB 2.552 40.566 38.487 -0.788 0.000 1.498 65 N HN 0.560 nan 8.380 nan 0.000 0.474 66 K N 2.388 122.238 120.400 -0.918 0.000 2.413 66 K HA 0.405 4.725 4.320 -0.000 0.000 0.257 66 K C -1.601 174.814 176.600 -0.308 0.000 0.946 66 K CA -0.440 55.492 56.287 -0.592 0.000 0.823 66 K CB 0.767 33.158 32.500 -0.183 0.000 1.109 66 K HN 0.248 nan 8.250 nan 0.000 0.427 67 F N 2.287 122.021 119.950 -0.360 0.000 2.444 67 F HA 0.374 4.901 4.527 -0.000 0.000 0.342 67 F C 0.601 176.253 175.800 -0.246 0.000 1.121 67 F CA -0.668 57.131 58.000 -0.335 0.000 0.997 67 F CB 1.852 40.525 39.000 -0.545 0.000 1.130 67 F HN 0.523 nan 8.300 nan 0.000 0.454 68 T N -1.829 112.747 114.554 0.037 0.000 2.887 68 T HA 0.465 4.815 4.350 -0.000 0.000 0.292 68 T C -0.349 174.338 174.700 -0.022 0.000 1.087 68 T CA -1.007 61.091 62.100 -0.003 0.000 1.009 68 T CB 1.915 70.785 68.868 0.003 0.000 1.203 68 T HN 0.637 nan 8.240 nan 0.000 0.518 69 E N 0.043 120.227 120.200 -0.027 0.000 2.328 69 E HA -0.176 4.174 4.350 -0.000 0.000 0.233 69 E C -0.503 176.061 176.600 -0.060 0.000 1.219 69 E CA 0.192 56.571 56.400 -0.036 0.000 0.717 69 E CB -1.723 27.962 29.700 -0.025 0.000 1.210 69 E HN 0.641 nan 8.360 nan 0.000 0.381 70 I N 2.288 122.803 120.570 -0.091 0.000 2.505 70 I HA -0.075 4.095 4.170 -0.000 0.000 0.287 70 I C 2.032 178.046 176.117 -0.171 0.000 1.104 70 I CA -0.186 61.031 61.300 -0.138 0.000 1.387 70 I CB 0.267 38.132 38.000 -0.225 0.000 1.404 70 I HN 0.211 nan 8.210 nan 0.000 0.528 71 N N 8.960 127.611 118.700 -0.083 0.000 2.043 71 N HA -0.259 4.480 4.740 -0.000 0.000 0.193 71 N C 1.595 177.001 175.510 -0.173 0.000 1.037 71 N CA 1.875 54.869 53.050 -0.093 0.000 0.851 71 N CB -0.529 37.942 38.487 -0.027 0.000 1.027 71 N HN 0.871 nan 8.380 nan 0.000 0.422 72 W N 0.530 121.748 121.300 -0.138 0.000 2.699 72 W HA 0.188 4.848 4.660 -0.000 0.000 0.249 72 W C 0.494 176.975 176.519 -0.064 0.000 1.280 72 W CA -0.133 57.133 57.345 -0.132 0.000 1.345 72 W CB -0.617 28.817 29.460 -0.044 0.000 1.128 72 W HN -0.027 nan 8.180 nan 0.000 0.642 73 L N 1.708 122.523 121.223 -0.680 0.000 2.791 73 L HA 0.184 4.524 4.340 -0.000 0.000 0.239 73 L C 0.524 177.308 176.870 -0.143 0.000 1.203 73 L CA -0.273 54.257 54.840 -0.516 0.000 1.002 73 L CB -1.190 40.447 42.059 -0.703 0.000 1.295 73 L HN 0.032 nan 8.230 nan 0.000 0.504 74 H N 0.687 119.676 119.070 -0.135 0.000 2.484 74 H HA -0.221 4.335 4.556 -0.000 0.000 0.321 74 H C 1.390 176.675 175.328 -0.071 0.000 1.065 74 H CA 0.781 56.789 56.048 -0.068 0.000 1.118 74 H CB -1.101 28.639 29.762 -0.037 0.000 1.511 74 H HN 0.696 nan 8.280 nan 0.000 0.403 75 G N -1.883 106.897 108.800 -0.033 0.000 2.179 75 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 75 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 75 G C 0.774 175.653 174.900 -0.035 0.000 0.990 75 G CA 0.308 45.393 45.100 -0.025 0.000 0.646 75 G HN 0.887 nan 8.290 nan 0.000 0.517 76 G N -0.544 108.220 108.800 -0.060 0.000 2.508 76 G HA2 0.690 4.650 3.960 -0.000 0.000 0.278 76 G HA3 0.690 4.650 3.960 -0.000 0.000 0.278 76 G C 0.007 174.891 174.900 -0.027 0.000 1.389 76 G CA 0.521 45.598 45.100 -0.039 0.000 1.050 76 G HN 1.306 nan 8.290 nan 0.000 0.522 77 Q N -2.172 117.645 119.800 0.029 0.000 2.534 77 Q HA 0.651 4.991 4.340 -0.000 0.000 0.290 77 Q C -1.753 174.356 176.000 0.182 0.000 0.991 77 Q CA -1.116 54.717 55.803 0.050 0.000 0.783 77 Q CB 2.294 31.044 28.738 0.019 0.000 1.470 77 Q HN 0.938 nan 8.270 nan 0.000 0.406 78 Y N -1.575 118.740 120.300 0.024 0.000 2.677 78 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 78 Y C -1.923 173.908 175.900 -0.114 0.000 1.196 78 Y CA -1.198 56.898 58.100 -0.008 0.000 1.059 78 Y CB 1.124 39.604 38.460 0.034 0.000 1.315 78 Y HN 0.675 nan 8.280 nan 0.000 0.455 79 N N 1.357 120.075 118.700 0.029 0.000 2.404 79 N HA 0.732 5.472 4.740 -0.000 0.000 0.297 79 N C -1.520 173.929 175.510 -0.102 0.000 1.163 79 N CA -0.560 52.356 53.050 -0.223 0.000 0.864 79 N CB 2.242 40.659 38.487 -0.118 0.000 1.247 79 N HN 0.849 nan 8.380 nan 0.000 0.510 80 L N -1.960 119.065 121.223 -0.329 0.000 2.465 80 L HA 0.703 5.043 4.340 -0.000 0.000 0.257 80 L C -1.553 175.244 176.870 -0.120 0.000 0.988 80 L CA -0.739 54.024 54.840 -0.128 0.000 0.827 80 L CB 1.610 43.616 42.059 -0.087 0.000 1.397 80 L HN 0.260 nan 8.230 nan 0.000 0.410 81 I N 2.533 123.166 120.570 0.106 0.000 2.410 81 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 81 I C -0.703 175.547 176.117 0.221 0.000 1.009 81 I CA -0.263 61.160 61.300 0.204 0.000 1.111 81 I CB 1.217 39.437 38.000 0.367 0.000 1.262 81 I HN 0.846 nan 8.210 nan 0.000 0.443 82 N N 5.762 124.543 118.700 0.134 0.000 2.426 82 N HA 0.511 5.250 4.740 -0.000 0.000 0.275 82 N C -1.233 174.357 175.510 0.134 0.000 1.019 82 N CA -0.235 52.868 53.050 0.088 0.000 0.941 82 N CB 1.463 39.966 38.487 0.026 0.000 1.123 82 N HN 0.302 nan 8.380 nan 0.000 0.486 83 V N 2.030 122.004 119.914 0.100 0.000 2.443 83 V HA 0.884 5.004 4.120 -0.000 0.000 0.293 83 V C -0.258 175.842 176.094 0.010 0.000 1.021 83 V CA -0.710 61.665 62.300 0.124 0.000 0.848 83 V CB 0.565 32.520 31.823 0.219 0.000 0.998 83 V HN 0.883 nan 8.190 nan 0.000 0.424 84 A N 3.803 126.624 122.820 0.000 0.000 2.569 84 A HA 1.060 5.380 4.320 -0.000 0.000 0.290 84 A C -0.739 176.829 177.584 -0.026 0.000 1.136 84 A CA -0.288 51.726 52.037 -0.038 0.000 0.710 84 A CB 2.083 21.045 19.000 -0.064 0.000 1.303 84 A HN 1.529 nan 8.150 nan 0.000 0.413 85 A N 0.931 123.751 122.820 -0.002 0.000 2.414 85 A HA 0.901 5.220 4.320 -0.000 0.000 0.306 85 A C -3.108 174.478 177.584 0.003 0.000 1.054 85 A CA -1.781 50.253 52.037 -0.006 0.000 0.724 85 A CB 1.500 20.512 19.000 0.020 0.000 1.267 85 A HN 0.511 nan 8.150 nan 0.000 0.418 86 P HA 0.416 nan 4.420 nan 0.000 0.287 86 P C -0.399 176.913 177.300 0.020 0.000 1.281 86 P CA 0.021 63.121 63.100 0.000 0.000 0.781 86 P CB 1.157 32.851 31.700 -0.010 0.000 0.903 87 V N 1.346 121.286 119.914 0.044 0.000 3.130 87 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 87 V C -0.662 175.490 176.094 0.097 0.000 1.158 87 V CA -1.412 60.938 62.300 0.084 0.000 1.029 87 V CB 2.569 34.461 31.823 0.114 0.000 1.057 87 V HN 0.469 nan 8.190 nan 0.000 0.436 88 R N 1.628 122.175 120.500 0.078 0.000 2.494 88 R HA 0.593 4.933 4.340 -0.000 0.000 0.305 88 R C -1.805 174.431 176.300 -0.108 0.000 0.959 88 R CA -0.668 55.400 56.100 -0.054 0.000 0.864 88 R CB 1.650 31.827 30.300 -0.205 0.000 1.159 88 R HN 0.823 nan 8.270 nan 0.000 0.446 89 F N 4.887 124.657 119.950 -0.299 0.000 2.404 89 F HA 0.291 4.818 4.527 -0.000 0.000 0.358 89 F C -0.486 174.993 175.800 -0.535 0.000 1.120 89 F CA -0.435 57.249 58.000 -0.526 0.000 1.144 89 F CB 0.598 39.346 39.000 -0.421 0.000 1.133 89 F HN 0.537 nan 8.300 nan 0.000 0.495 90 H N 5.841 124.366 119.070 -0.908 0.000 2.556 90 H HA 0.287 4.843 4.556 -0.000 0.000 0.240 90 H C 0.660 175.393 175.328 -0.993 0.000 1.543 90 H CA -0.179 55.452 56.048 -0.695 0.000 1.287 90 H CB 0.260 29.777 29.762 -0.408 0.000 1.529 90 H HN 0.811 nan 8.280 nan 0.000 0.553 91 G N 0.725 108.874 108.800 -1.084 0.000 2.580 91 G HA2 0.107 4.066 3.960 -0.000 0.000 0.278 91 G HA3 0.107 4.066 3.960 -0.000 0.000 0.278 91 G C 0.973 175.715 174.900 -0.264 0.000 1.212 91 G CA -0.662 43.992 45.100 -0.742 0.000 0.939 91 G HN 0.423 nan 8.290 nan 0.000 0.513 92 K N -0.685 119.643 120.400 -0.119 0.000 2.365 92 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 92 K C 1.190 177.778 176.600 -0.020 0.000 1.042 92 K CA 0.721 56.973 56.287 -0.059 0.000 0.987 92 K CB 0.468 32.949 32.500 -0.032 0.000 0.779 92 K HN 0.375 nan 8.250 nan 0.000 0.484 93 K N 0.253 120.662 120.400 0.014 0.000 2.493 93 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 93 K C -0.305 176.328 176.600 0.054 0.000 1.355 93 K CA 0.117 56.426 56.287 0.036 0.000 0.953 93 K CB 0.888 33.419 32.500 0.052 0.000 1.316 93 K HN 0.039 nan 8.250 nan 0.000 0.522 94 D N 1.731 122.196 120.400 0.109 0.000 2.278 94 D HA 0.135 4.775 4.640 -0.000 0.000 0.245 94 D C -1.094 175.275 176.300 0.115 0.000 1.052 94 D CA -0.112 53.977 54.000 0.148 0.000 0.834 94 D CB 2.239 43.183 40.800 0.239 0.000 1.194 94 D HN 0.057 nan 8.370 nan 0.000 0.481 95 E N 2.577 122.811 120.200 0.056 0.000 2.234 95 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 95 E C -1.450 175.167 176.600 0.028 0.000 0.877 95 E CA -0.769 55.628 56.400 -0.005 0.000 0.758 95 E CB 1.599 31.263 29.700 -0.060 0.000 1.170 95 E HN 0.440 nan 8.360 nan 0.000 0.415 96 L N 0.609 121.848 121.223 0.027 0.000 2.866 96 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 96 L C -1.731 175.159 176.870 0.035 0.000 0.986 96 L CA -1.061 53.801 54.840 0.036 0.000 0.925 96 L CB 1.521 43.617 42.059 0.062 0.000 1.484 96 L HN 0.193 nan 8.230 nan 0.000 0.414 97 D N 0.465 120.881 120.400 0.027 0.000 2.163 97 D HA 0.842 5.481 4.640 -0.000 0.000 0.248 97 D C 0.180 176.507 176.300 0.046 0.000 1.035 97 D CA 0.376 54.396 54.000 0.033 0.000 0.872 97 D CB 1.999 42.807 40.800 0.013 0.000 1.183 97 D HN 1.061 nan 8.370 nan 0.000 0.445 98 G N -0.780 108.055 108.800 0.060 0.000 2.570 98 G HA2 0.609 4.569 3.960 -0.000 0.000 0.310 98 G HA3 0.609 4.569 3.960 -0.000 0.000 0.310 98 G C -1.753 173.164 174.900 0.028 0.000 1.266 98 G CA -0.581 44.543 45.100 0.040 0.000 0.825 98 G HN 0.510 nan 8.290 nan 0.000 0.483 99 A N -0.568 122.253 122.820 0.002 0.000 2.258 99 A HA 0.608 4.928 4.320 -0.000 0.000 0.316 99 A C -1.087 176.473 177.584 -0.040 0.000 1.279 99 A CA -0.515 51.510 52.037 -0.020 0.000 0.876 99 A CB 0.439 19.408 19.000 -0.051 0.000 1.170 99 A HN 1.100 nan 8.150 nan 0.000 0.520 100 Y N 3.132 123.335 120.300 -0.162 0.000 2.537 100 Y HA 0.242 4.792 4.550 -0.000 0.000 0.339 100 Y C 0.525 176.327 175.900 -0.164 0.000 1.066 100 Y CA 0.501 58.438 58.100 -0.272 0.000 1.357 100 Y CB 0.405 38.587 38.460 -0.464 0.000 1.175 100 Y HN 0.620 nan 8.280 nan 0.000 0.525 101 T N 8.374 122.464 114.554 -0.772 0.000 2.752 101 T HA 0.133 4.483 4.350 -0.000 0.000 0.295 101 T C 1.482 175.841 174.700 -0.568 0.000 0.923 101 T CA -0.173 61.617 62.100 -0.516 0.000 1.112 101 T CB 0.453 69.106 68.868 -0.358 0.000 0.884 101 T HN 0.747 nan 8.240 nan 0.000 0.525 102 L N 3.705 124.771 121.223 -0.262 0.000 2.102 102 L HA 0.315 4.654 4.340 -0.000 0.000 0.202 102 L C 0.792 177.525 176.870 -0.228 0.000 1.076 102 L CA 0.489 55.241 54.840 -0.146 0.000 0.761 102 L CB 0.125 42.149 42.059 -0.058 0.000 0.921 102 L HN 0.415 nan 8.230 nan 0.000 0.444 103 V N -0.788 118.964 119.914 -0.270 0.000 3.108 103 V HA 0.406 4.525 4.120 -0.000 0.000 0.287 103 V C -1.763 174.116 176.094 -0.359 0.000 1.436 103 V CA -0.718 61.323 62.300 -0.432 0.000 1.001 103 V CB 2.489 33.867 31.823 -0.742 0.000 1.141 103 V HN -0.286 nan 8.190 nan 0.000 0.443 104 V N 5.156 124.841 119.914 -0.381 0.000 2.531 104 V HA 0.562 4.682 4.120 -0.000 0.000 0.301 104 V C -0.792 175.157 176.094 -0.242 0.000 1.034 104 V CA -0.633 61.550 62.300 -0.195 0.000 0.865 104 V CB 2.107 33.881 31.823 -0.082 0.000 0.995 104 V HN 0.831 nan 8.190 nan 0.000 0.424 105 W N 2.853 124.198 121.300 0.073 0.000 2.365 105 W HA 0.612 5.272 4.660 -0.000 0.000 0.316 105 W C 0.126 176.658 176.519 0.022 0.000 1.164 105 W CA -0.456 56.933 57.345 0.075 0.000 1.204 105 W CB 1.589 31.144 29.460 0.159 0.000 1.213 105 W HN 0.600 nan 8.180 nan 0.000 0.539 106 E N 1.269 121.580 120.200 0.184 0.000 2.343 106 E HA 0.066 4.416 4.350 -0.000 0.000 0.270 106 E C 0.536 177.092 176.600 -0.074 0.000 0.895 106 E CA -0.611 55.843 56.400 0.090 0.000 0.767 106 E CB 1.557 31.299 29.700 0.069 0.000 1.248 106 E HN 0.289 nan 8.360 nan 0.000 0.440 107 N N 2.086 120.747 118.700 -0.065 0.000 2.295 107 N HA 0.039 4.779 4.740 -0.000 0.000 0.221 107 N C -0.577 175.024 175.510 0.151 0.000 1.129 107 N CA -0.017 52.927 53.050 -0.177 0.000 0.836 107 N CB 0.488 38.926 38.487 -0.082 0.000 1.040 107 N HN 0.266 nan 8.380 nan 0.000 0.494 108 K N -0.698 119.791 120.400 0.149 0.000 2.525 108 K HA 0.271 4.591 4.320 -0.000 0.000 0.254 108 K C -0.276 176.384 176.600 0.100 0.000 0.934 108 K CA -0.343 56.026 56.287 0.137 0.000 0.802 108 K CB 1.444 33.945 32.500 0.001 0.000 1.295 108 K HN -0.161 nan 8.250 nan 0.000 0.433 109 T N 1.474 116.105 114.554 0.128 0.000 2.857 109 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 109 T C 1.695 176.439 174.700 0.074 0.000 1.048 109 T CA 1.492 63.658 62.100 0.109 0.000 1.139 109 T CB -0.053 68.858 68.868 0.072 0.000 0.874 109 T HN 0.692 nan 8.240 nan 0.000 0.455 110 A N 2.586 125.448 122.820 0.071 0.000 1.883 110 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 110 A C 0.348 178.055 177.584 0.205 0.000 1.186 110 A CA 1.427 53.552 52.037 0.147 0.000 0.624 110 A CB -1.575 17.529 19.000 0.173 0.000 0.822 110 A HN 0.418 nan 8.150 nan 0.000 0.444 111 P HA -0.066 nan 4.420 nan 0.000 0.226 111 P C 1.465 178.782 177.300 0.029 0.000 1.153 111 P CA 0.760 63.926 63.100 0.110 0.000 0.777 111 P CB -0.150 31.431 31.700 -0.197 0.000 0.794 112 I N -0.404 120.180 120.570 0.023 0.000 2.163 112 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 112 I C 2.620 178.760 176.117 0.038 0.000 1.081 112 I CA 1.266 62.588 61.300 0.038 0.000 1.353 112 I CB -0.694 37.352 38.000 0.076 0.000 1.054 112 I HN -0.143 nan 8.210 nan 0.000 0.407 113 L N 0.436 121.690 121.223 0.051 0.000 2.012 113 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 113 L C 2.742 179.631 176.870 0.031 0.000 1.073 113 L CA 1.772 56.640 54.840 0.046 0.000 0.748 113 L CB -1.453 40.642 42.059 0.060 0.000 0.891 113 L HN 0.331 nan 8.230 nan 0.000 0.431 114 G N -0.101 108.713 108.800 0.023 0.000 2.459 114 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.217 114 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.217 114 G C 1.592 176.482 174.900 -0.016 0.000 1.183 114 G CA 0.806 45.891 45.100 -0.026 0.000 0.776 114 G HN 0.486 nan 8.290 nan 0.000 0.552 115 G N 0.384 109.183 108.800 -0.003 0.000 2.440 115 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 115 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 115 G C 1.994 176.910 174.900 0.026 0.000 1.154 115 G CA 0.949 46.061 45.100 0.019 0.000 0.767 115 G HN 0.457 nan 8.290 nan 0.000 0.552 116 R N 0.165 120.675 120.500 0.017 0.000 2.057 116 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 116 R C 2.580 178.896 176.300 0.027 0.000 1.136 116 R CA 1.371 57.480 56.100 0.015 0.000 0.952 116 R CB -0.264 30.039 30.300 0.006 0.000 0.848 116 R HN 0.406 nan 8.270 nan 0.000 0.430 117 E N 0.402 120.617 120.200 0.026 0.000 2.152 117 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 117 E C 1.989 178.607 176.600 0.030 0.000 0.983 117 E CA 0.873 57.290 56.400 0.028 0.000 0.818 117 E CB 0.189 29.907 29.700 0.029 0.000 0.758 117 E HN 0.385 nan 8.360 nan 0.000 0.467 118 Q N -0.581 119.235 119.800 0.026 0.000 2.339 118 Q HA 0.002 4.341 4.340 -0.000 0.000 0.205 118 Q C 1.281 177.302 176.000 0.035 0.000 0.925 118 Q CA 1.446 57.262 55.803 0.021 0.000 0.898 118 Q CB 0.777 29.514 28.738 -0.001 0.000 1.013 118 Q HN 0.252 nan 8.270 nan 0.000 0.504 119 T N -5.531 109.060 114.554 0.063 0.000 3.253 119 T HA 0.320 4.670 4.350 -0.000 0.000 0.299 119 T C 1.041 175.806 174.700 0.108 0.000 0.927 119 T CA 0.169 62.328 62.100 0.097 0.000 0.926 119 T CB 0.904 69.887 68.868 0.191 0.000 1.183 119 T HN 0.279 nan 8.240 nan 0.000 0.557 120 G N 2.505 111.359 108.800 0.090 0.000 2.203 120 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 120 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 120 G C 0.025 174.970 174.900 0.075 0.000 1.012 120 G CA 0.109 45.274 45.100 0.108 0.000 0.749 120 G HN 0.610 nan 8.290 nan 0.000 0.512 121 I N 1.480 122.072 120.570 0.037 0.000 2.452 121 I HA 0.210 4.379 4.170 -0.000 0.000 0.287 121 I C -1.509 174.573 176.117 -0.058 0.000 1.079 121 I CA -2.947 58.340 61.300 -0.022 0.000 1.387 121 I CB 0.620 38.610 38.000 -0.017 0.000 1.404 121 I HN -0.040 nan 8.210 nan 0.000 0.522 122 P HA 0.131 nan 4.420 nan 0.000 0.225 122 P C -0.504 176.678 177.300 -0.196 0.000 1.813 122 P CA -0.363 62.644 63.100 -0.155 0.000 1.013 122 P CB -0.199 31.387 31.700 -0.189 0.000 1.961 123 K N 3.338 123.661 120.400 -0.129 0.000 2.322 123 K HA 0.472 4.792 4.320 -0.000 0.000 0.283 123 K C 0.770 177.309 176.600 -0.103 0.000 1.042 123 K CA -0.408 55.814 56.287 -0.109 0.000 0.958 123 K CB 0.899 33.381 32.500 -0.030 0.000 0.984 123 K HN 0.395 nan 8.250 nan 0.000 0.473 124 I N -1.542 118.954 120.570 -0.124 0.000 3.191 124 I HA 0.387 4.556 4.170 -0.000 0.000 0.313 124 I C -1.188 175.055 176.117 0.210 0.000 1.193 124 I CA -1.490 59.808 61.300 -0.004 0.000 0.968 124 I CB 1.348 39.274 38.000 -0.124 0.000 1.262 124 I HN 0.455 nan 8.210 nan 0.000 0.456 125 Y N 2.268 122.724 120.300 0.260 0.000 2.299 125 Y HA 0.779 5.329 4.550 -0.000 0.000 0.326 125 Y C -0.151 176.085 175.900 0.561 0.000 1.164 125 Y CA 0.128 58.432 58.100 0.341 0.000 1.234 125 Y CB 1.293 39.902 38.460 0.247 0.000 1.219 125 Y HN 0.924 nan 8.280 nan 0.000 0.497 126 A N 4.252 126.908 122.820 -0.274 0.000 2.609 126 A HA 0.398 4.718 4.320 -0.000 0.000 0.291 126 A C -1.721 175.521 177.584 -0.571 0.000 1.096 126 A CA -1.020 50.933 52.037 -0.140 0.000 0.684 126 A CB 1.058 20.173 19.000 0.191 0.000 1.282 126 A HN 0.686 nan 8.150 nan 0.000 0.412 127 D N 0.965 121.260 120.400 -0.175 0.000 2.348 127 D HA 0.436 5.076 4.640 -0.000 0.000 0.253 127 D C -0.713 175.516 176.300 -0.119 0.000 1.161 127 D CA 0.856 54.799 54.000 -0.095 0.000 0.876 127 D CB 0.963 41.768 40.800 0.009 0.000 1.160 127 D HN 0.378 nan 8.370 nan 0.000 0.459 128 I N 2.488 123.015 120.570 -0.070 0.000 2.493 128 I HA 0.028 4.197 4.170 -0.000 0.000 0.279 128 I C 0.334 176.488 176.117 0.062 0.000 1.045 128 I CA -0.751 60.540 61.300 -0.015 0.000 1.106 128 I CB 1.591 39.614 38.000 0.039 0.000 1.216 128 I HN -0.013 nan 8.210 nan 0.000 0.459 129 E N 3.868 124.089 120.200 0.034 0.000 2.442 129 E HA -0.019 4.331 4.350 -0.000 0.000 0.262 129 E C -0.361 176.322 176.600 0.137 0.000 1.004 129 E CA 0.201 56.654 56.400 0.088 0.000 0.928 129 E CB 0.920 30.673 29.700 0.088 0.000 0.937 129 E HN 0.415 nan 8.360 nan 0.000 0.446 130 D N 1.471 121.953 120.400 0.136 0.000 2.362 130 D HA 0.016 4.655 4.640 -0.000 0.000 0.238 130 D C 0.022 176.323 176.300 0.002 0.000 1.212 130 D CA -0.122 53.953 54.000 0.125 0.000 0.902 130 D CB 0.596 41.441 40.800 0.074 0.000 1.180 130 D HN 0.243 nan 8.370 nan 0.000 0.445 131 L N 2.855 124.016 121.223 -0.104 0.000 2.499 131 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 131 L C 0.723 177.586 176.870 -0.011 0.000 1.195 131 L CA 0.256 55.039 54.840 -0.096 0.000 0.882 131 L CB 0.232 42.260 42.059 -0.052 0.000 1.133 131 L HN 0.313 nan 8.230 nan 0.000 0.483 132 H N 5.054 124.064 119.070 -0.101 0.000 2.489 132 H HA 0.455 5.011 4.556 -0.000 0.000 0.322 132 H C -0.454 174.789 175.328 -0.143 0.000 1.091 132 H CA -0.522 55.467 56.048 -0.098 0.000 1.291 132 H CB 1.685 31.391 29.762 -0.092 0.000 1.436 132 H HN 0.423 nan 8.280 nan 0.000 0.480 133 I N 3.720 124.218 120.570 -0.120 0.000 2.439 133 I HA 0.134 4.304 4.170 -0.000 0.000 0.283 133 I C -0.400 175.575 176.117 -0.238 0.000 1.023 133 I CA -0.652 60.455 61.300 -0.322 0.000 1.100 133 I CB 1.913 39.700 38.000 -0.356 0.000 1.238 133 I HN 0.243 nan 8.210 nan 0.000 0.445 134 V N 6.314 126.090 119.914 -0.230 0.000 2.315 134 V HA 0.312 4.432 4.120 -0.000 0.000 0.265 134 V C 0.461 176.469 176.094 -0.142 0.000 1.019 134 V CA -0.654 61.572 62.300 -0.124 0.000 0.824 134 V CB 0.565 32.363 31.823 -0.041 0.000 1.072 134 V HN 0.680 nan 8.190 nan 0.000 0.448 135 R N 4.391 124.752 120.500 -0.233 0.000 2.523 135 R HA 0.058 4.398 4.340 -0.000 0.000 0.281 135 R C -1.262 174.947 176.300 -0.152 0.000 0.969 135 R CA -0.345 55.612 56.100 -0.238 0.000 1.093 135 R CB 0.656 30.875 30.300 -0.135 0.000 0.917 135 R HN 0.446 nan 8.270 nan 0.000 0.408 136 P HA 0.026 nan 4.420 nan 0.000 0.257 136 P C -0.759 176.337 177.300 -0.340 0.000 1.325 136 P CA 0.444 63.376 63.100 -0.280 0.000 0.850 136 P CB 0.483 31.983 31.700 -0.333 0.000 1.324 137 H N 0.400 119.391 119.070 -0.132 0.000 2.458 137 H HA 0.383 4.939 4.556 -0.000 0.000 0.330 137 H C -0.484 174.672 175.328 -0.286 0.000 1.111 137 H CA -0.245 55.764 56.048 -0.065 0.000 1.245 137 H CB 0.784 30.501 29.762 -0.076 0.000 1.456 137 H HN -0.055 nan 8.280 nan 0.000 0.488 138 F N 0.670 120.716 119.950 0.160 0.000 2.551 138 F HA 0.617 5.144 4.527 -0.000 0.000 0.316 138 F C -0.035 175.798 175.800 0.055 0.000 1.089 138 F CA -0.803 57.263 58.000 0.109 0.000 0.915 138 F CB 2.033 41.122 39.000 0.149 0.000 1.186 138 F HN 0.607 nan 8.300 nan 0.000 0.456 139 A N 1.210 124.104 122.820 0.122 0.000 2.574 139 A HA 0.793 5.112 4.320 -0.000 0.000 0.297 139 A C -1.045 176.475 177.584 -0.106 0.000 1.062 139 A CA -0.640 51.388 52.037 -0.014 0.000 0.686 139 A CB 2.039 21.003 19.000 -0.059 0.000 1.285 139 A HN 0.719 nan 8.150 nan 0.000 0.403 140 T N -0.106 114.331 114.554 -0.195 0.000 2.841 140 T HA 0.811 5.161 4.350 -0.000 0.000 0.296 140 T C -1.018 173.538 174.700 -0.241 0.000 1.166 140 T CA -0.110 61.849 62.100 -0.236 0.000 1.007 140 T CB 1.838 70.494 68.868 -0.353 0.000 1.253 140 T HN 0.861 nan 8.240 nan 0.000 0.511 141 T N 1.766 116.179 114.554 -0.235 0.000 2.916 141 T HA 0.669 5.019 4.350 -0.000 0.000 0.298 141 T C -1.197 173.331 174.700 -0.288 0.000 1.031 141 T CA -0.486 61.453 62.100 -0.268 0.000 0.993 141 T CB 1.467 70.187 68.868 -0.246 0.000 1.045 141 T HN 0.531 nan 8.240 nan 0.000 0.454 142 V N 2.830 122.473 119.914 -0.450 0.000 2.656 142 V HA 0.904 5.024 4.120 -0.000 0.000 0.307 142 V C -0.316 175.260 176.094 -0.864 0.000 1.051 142 V CA -0.793 61.128 62.300 -0.632 0.000 0.893 142 V CB 1.875 33.192 31.823 -0.845 0.000 0.999 142 V HN 1.101 nan 8.190 nan 0.000 0.426 143 S N 3.160 118.547 115.700 -0.522 0.000 2.570 143 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 143 S C -1.646 173.086 174.600 0.219 0.000 1.149 143 S CA -0.762 57.354 58.200 -0.140 0.000 0.837 143 S CB 1.946 65.094 63.200 -0.086 0.000 1.124 143 S HN 0.754 nan 8.310 nan 0.000 0.465 144 Y N 1.270 121.735 120.300 0.276 0.000 2.332 144 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 144 Y C -0.027 175.979 175.900 0.177 0.000 0.978 144 Y CA -0.300 57.962 58.100 0.269 0.000 1.205 144 Y CB 0.946 39.561 38.460 0.259 0.000 1.131 144 Y HN 1.024 nan 8.280 nan 0.000 0.462 145 E N 4.230 124.308 120.200 -0.204 0.000 2.269 145 E HA -0.294 4.056 4.350 -0.000 0.000 0.223 145 E C 1.076 177.692 176.600 0.027 0.000 1.244 145 E CA 0.954 57.292 56.400 -0.103 0.000 0.713 145 E CB -1.316 28.329 29.700 -0.091 0.000 1.178 145 E HN 1.227 nan 8.360 nan 0.000 0.370 146 G N -0.073 108.746 108.800 0.031 0.000 2.199 146 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 146 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 146 G C -0.032 174.903 174.900 0.059 0.000 0.982 146 G CA 0.121 45.243 45.100 0.037 0.000 0.632 146 G HN 0.327 nan 8.290 nan 0.000 0.529 147 N N 2.072 120.843 118.700 0.119 0.000 2.462 147 N HA 0.341 5.081 4.740 -0.000 0.000 0.242 147 N C 0.017 175.621 175.510 0.157 0.000 1.010 147 N CA 0.166 53.301 53.050 0.142 0.000 0.939 147 N CB 1.060 39.662 38.487 0.192 0.000 1.127 147 N HN 0.204 nan 8.380 nan 0.000 0.509 148 T N 2.286 116.879 114.554 0.065 0.000 2.908 148 T HA 0.031 4.381 4.350 -0.000 0.000 0.301 148 T C 1.073 175.832 174.700 0.098 0.000 1.019 148 T CA 0.329 62.422 62.100 -0.011 0.000 1.152 148 T CB -0.009 68.824 68.868 -0.057 0.000 0.966 148 T HN 0.536 nan 8.240 nan 0.000 0.540 149 F N 1.468 121.388 119.950 -0.050 0.000 2.880 149 F HA 0.622 5.148 4.527 -0.000 0.000 0.346 149 F C -0.633 175.150 175.800 -0.028 0.000 1.054 149 F CA -0.878 57.114 58.000 -0.014 0.000 1.151 149 F CB 0.420 39.416 39.000 -0.006 0.000 1.066 149 F HN 0.367 nan 8.300 nan 0.000 0.566 150 L N 1.854 122.772 121.223 -0.508 0.000 2.505 150 L HA 0.580 4.920 4.340 -0.000 0.000 0.266 150 L C -1.676 174.912 176.870 -0.470 0.000 0.954 150 L CA -0.370 54.154 54.840 -0.526 0.000 0.852 150 L CB 1.851 43.482 42.059 -0.714 0.000 1.282 150 L HN 0.148 nan 8.230 nan 0.000 0.403 154 F N 1.397 121.400 119.950 0.089 0.000 2.588 154 F HA 0.364 4.890 4.527 -0.000 0.000 0.318 154 F C -1.428 174.486 175.800 0.189 0.000 1.155 154 F CA -0.518 57.539 58.000 0.094 0.000 0.967 154 F CB 1.793 40.805 39.000 0.020 0.000 1.236 154 F HN 0.240 nan 8.300 nan 0.000 0.455 155 E N 5.204 125.167 120.200 -0.395 0.000 2.073 155 E HA 0.630 4.980 4.350 -0.000 0.000 0.269 155 E C -0.801 175.320 176.600 -0.799 0.000 0.917 155 E CA -0.747 55.400 56.400 -0.423 0.000 0.757 155 E CB 1.185 30.756 29.700 -0.214 0.000 1.111 155 E HN 0.811 nan 8.360 nan 0.000 0.410 156 A N 3.348 125.782 122.820 -0.643 0.000 2.520 156 A HA 0.123 4.443 4.320 -0.000 0.000 0.245 156 A C 0.986 178.416 177.584 -0.256 0.000 1.072 156 A CA 0.372 52.137 52.037 -0.454 0.000 0.761 156 A CB 0.293 19.295 19.000 0.003 0.000 1.004 156 A HN 0.788 nan 8.150 nan 0.000 0.499 157 T N -0.419 114.020 114.554 -0.191 0.000 2.975 157 T HA 0.538 4.888 4.350 -0.000 0.000 0.257 157 T C 0.623 175.292 174.700 -0.051 0.000 1.003 157 T CA 0.531 62.565 62.100 -0.111 0.000 0.932 157 T CB 0.158 68.964 68.868 -0.104 0.000 1.087 157 T HN 2.003 nan 8.240 nan 0.000 0.512 158 G N 0.215 108.998 108.800 -0.027 0.000 2.377 158 G HA2 0.446 4.406 3.960 -0.000 0.000 0.297 158 G HA3 0.446 4.406 3.960 -0.000 0.000 0.297 158 G C -1.393 173.515 174.900 0.014 0.000 1.547 158 G CA -0.820 44.278 45.100 -0.004 0.000 0.833 158 G HN 0.128 nan 8.290 nan 0.000 0.583 159 S N -0.302 115.405 115.700 0.011 0.000 2.548 159 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 159 S C 0.583 175.186 174.600 0.006 0.000 1.315 159 S CA -0.270 57.935 58.200 0.009 0.000 1.050 159 S CB 0.533 63.735 63.200 0.004 0.000 0.918 159 S HN 0.439 nan 8.310 nan 0.000 0.497 160 I N 3.707 124.278 120.570 0.001 0.000 2.325 160 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 160 I C 0.755 176.866 176.117 -0.010 0.000 1.019 160 I CA -0.182 61.117 61.300 -0.002 0.000 1.302 160 I CB 0.734 38.730 38.000 -0.005 0.000 1.401 160 I HN 0.631 nan 8.210 nan 0.000 0.485 161 T N 1.617 116.168 114.554 -0.004 0.000 2.838 161 T HA 0.807 5.156 4.350 -0.000 0.000 0.292 161 T C 0.409 175.108 174.700 -0.001 0.000 1.113 161 T CA -0.160 61.936 62.100 -0.006 0.000 1.008 161 T CB 1.527 70.393 68.868 -0.004 0.000 1.259 161 T HN 0.979 nan 8.240 nan 0.000 0.520 162 G N 1.203 110.002 108.800 -0.002 0.000 2.596 162 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.295 162 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.295 162 G C 0.808 175.710 174.900 0.003 0.000 1.240 162 G CA 0.740 45.840 45.100 0.001 0.000 0.985 162 G HN 0.979 nan 8.290 nan 0.000 0.555 163 R N -0.048 120.456 120.500 0.007 0.000 2.117 163 R HA -0.077 4.263 4.340 -0.000 0.000 0.243 163 R C 2.211 178.520 176.300 0.014 0.000 1.143 163 R CA 1.893 57.999 56.100 0.010 0.000 0.968 163 R CB -0.383 29.924 30.300 0.012 0.000 0.863 163 R HN 0.548 nan 8.270 nan 0.000 0.444 164 D N 0.198 120.606 120.400 0.013 0.000 2.178 164 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 164 D C 1.661 177.971 176.300 0.016 0.000 0.974 164 D CA 0.661 54.672 54.000 0.019 0.000 0.841 164 D CB 0.000 40.811 40.800 0.019 0.000 0.953 164 D HN 0.066 nan 8.370 nan 0.000 0.478 165 L N 0.657 121.883 121.223 0.005 0.000 2.131 165 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 165 L C 1.379 178.247 176.870 -0.004 0.000 1.087 165 L CA 1.575 56.409 54.840 -0.010 0.000 0.767 165 L CB -0.282 41.765 42.059 -0.020 0.000 0.917 165 L HN -0.185 nan 8.230 nan 0.000 0.441 166 D N 0.212 120.615 120.400 0.005 0.000 2.092 166 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 166 D C 2.196 178.513 176.300 0.029 0.000 0.994 166 D CA 1.683 55.691 54.000 0.013 0.000 0.828 166 D CB -0.225 40.583 40.800 0.013 0.000 0.963 166 D HN 0.470 nan 8.370 nan 0.000 0.450 167 A N 1.038 123.878 122.820 0.033 0.000 1.917 167 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 167 A C 2.324 179.955 177.584 0.080 0.000 1.182 167 A CA 1.269 53.335 52.037 0.049 0.000 0.633 167 A CB -0.871 18.155 19.000 0.044 0.000 0.819 167 A HN 0.320 nan 8.150 nan 0.000 0.448 168 L N -1.014 120.255 121.223 0.076 0.000 2.056 168 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 168 L C 2.435 179.398 176.870 0.155 0.000 1.078 168 L CA 1.798 56.715 54.840 0.128 0.000 0.749 168 L CB -0.274 41.807 42.059 0.036 0.000 0.901 168 L HN 0.326 nan 8.230 nan 0.000 0.433 169 K N -0.594 119.838 120.400 0.054 0.000 2.001 169 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 169 K C 2.154 178.817 176.600 0.106 0.000 1.048 169 K CA 1.628 57.938 56.287 0.039 0.000 0.932 169 K CB -0.234 32.268 32.500 0.002 0.000 0.715 169 K HN 0.237 nan 8.250 nan 0.000 0.437 170 S N 1.358 117.107 115.700 0.080 0.000 2.383 170 S HA -0.238 4.231 4.470 -0.000 0.000 0.229 170 S C 1.977 176.632 174.600 0.092 0.000 1.030 170 S CA 1.368 59.610 58.200 0.070 0.000 1.002 170 S CB -0.201 63.029 63.200 0.049 0.000 0.829 170 S HN 0.349 nan 8.310 nan 0.000 0.467 171 Q N 0.191 120.066 119.800 0.126 0.000 1.948 171 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 171 Q C 1.644 177.712 176.000 0.113 0.000 0.992 171 Q CA 1.697 57.569 55.803 0.115 0.000 0.849 171 Q CB -0.367 28.462 28.738 0.152 0.000 0.918 171 Q HN 0.482 nan 8.270 nan 0.000 0.421 172 F N 0.530 120.481 119.950 0.001 0.000 2.346 172 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 172 F C 1.996 177.795 175.800 -0.001 0.000 1.070 172 F CA 0.618 58.618 58.000 -0.001 0.000 1.407 172 F CB -0.226 38.771 39.000 -0.004 0.000 1.072 172 F HN 0.240 nan 8.300 nan 0.000 0.543 173 L N -0.467 120.856 121.223 0.167 0.000 2.275 173 L HA -0.020 4.320 4.340 -0.000 0.000 0.215 173 L C 1.265 178.168 176.870 0.055 0.000 1.119 173 L CA 1.332 56.230 54.840 0.096 0.000 0.790 173 L CB -0.835 41.266 42.059 0.071 0.000 0.919 173 L HN 0.227 nan 8.230 nan 0.000 0.443 177 T N 2.411 116.978 114.554 0.022 0.000 2.794 177 T HA 0.459 4.809 4.350 -0.000 0.000 0.296 177 T C 0.548 175.263 174.700 0.024 0.000 0.949 177 T CA -0.052 62.044 62.100 -0.007 0.000 1.101 177 T CB 0.599 69.436 68.868 -0.051 0.000 0.905 177 T HN 0.168 nan 8.240 nan 0.000 0.516 178 L N 2.911 124.121 121.223 -0.021 0.000 2.322 178 L HA 0.783 5.123 4.340 -0.000 0.000 0.281 178 L C 0.769 177.586 176.870 -0.089 0.000 1.014 178 L CA -0.736 54.106 54.840 0.003 0.000 0.815 178 L CB 1.710 43.809 42.059 0.066 0.000 1.247 178 L HN 0.763 nan 8.230 nan 0.000 0.421 179 G N 0.754 109.584 108.800 0.050 0.000 3.105 179 G HA2 0.565 4.525 3.960 -0.000 0.000 0.277 179 G HA3 0.565 4.525 3.960 -0.000 0.000 0.277 179 G C -2.613 172.547 174.900 0.434 0.000 1.375 179 G CA -0.275 44.877 45.100 0.087 0.000 0.962 179 G HN 0.522 nan 8.290 nan 0.000 0.541 180 W N 1.162 122.588 121.300 0.210 0.000 2.664 180 W HA 0.565 5.225 4.660 -0.000 0.000 0.314 180 W C -0.646 175.972 176.519 0.165 0.000 1.010 180 W CA -1.849 55.693 57.345 0.327 0.000 1.306 180 W CB 0.924 30.688 29.460 0.506 0.000 1.254 180 W HN 0.456 nan 8.180 nan 0.000 0.404 181 R N 5.090 125.846 120.500 0.426 0.000 2.210 181 R HA 0.291 4.631 4.340 -0.000 0.000 0.338 181 R C -1.653 174.759 176.300 0.186 0.000 1.062 181 R CA -0.265 55.955 56.100 0.200 0.000 0.902 181 R CB 0.506 30.891 30.300 0.142 0.000 1.050 181 R HN 0.435 nan 8.270 nan 0.000 0.461 182 Y N 5.974 126.194 120.300 -0.132 0.000 2.391 182 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 182 Y C -1.309 174.516 175.900 -0.125 0.000 0.965 182 Y CA -1.193 56.796 58.100 -0.185 0.000 1.067 182 Y CB 1.212 39.365 38.460 -0.512 0.000 1.199 182 Y HN 0.377 nan 8.280 nan 0.000 0.450 183 I N 8.579 128.994 120.570 -0.259 0.000 2.466 183 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 183 I C -2.585 173.349 176.117 -0.305 0.000 1.026 183 I CA -2.601 58.607 61.300 -0.154 0.000 1.078 183 I CB 1.925 39.863 38.000 -0.102 0.000 1.249 183 I HN 0.472 nan 8.210 nan 0.000 0.429 184 P HA 0.242 nan 4.420 nan 0.000 0.276 184 P C -0.483 176.774 177.300 -0.071 0.000 1.244 184 P CA -0.629 62.441 63.100 -0.050 0.000 0.801 184 P CB 1.164 32.929 31.700 0.108 0.000 1.006 185 K N 0.271 120.638 120.400 -0.055 0.000 2.319 185 K HA 0.202 4.522 4.320 -0.000 0.000 0.265 185 K C -0.223 176.370 176.600 -0.011 0.000 1.000 185 K CA -0.470 55.795 56.287 -0.036 0.000 0.943 185 K CB 0.174 32.660 32.500 -0.023 0.000 0.950 185 K HN 0.208 nan 8.250 nan 0.000 0.485 186 V N 2.032 121.939 119.914 -0.012 0.000 2.455 186 V HA 0.160 4.280 4.120 -0.000 0.000 0.273 186 V C 1.182 177.276 176.094 0.001 0.000 1.045 186 V CA 0.354 62.652 62.300 -0.003 0.000 0.976 186 V CB 0.417 32.237 31.823 -0.004 0.000 0.993 186 V HN 1.081 nan 8.190 nan 0.000 0.475 187 G N 3.511 112.314 108.800 0.006 0.000 2.258 187 G HA2 0.068 4.028 3.960 -0.000 0.000 0.274 187 G HA3 0.068 4.028 3.960 -0.000 0.000 0.274 187 G C 0.160 175.064 174.900 0.007 0.000 1.021 187 G CA 0.618 45.722 45.100 0.007 0.000 0.798 187 G HN 1.770 nan 8.290 nan 0.000 0.507 188 A N -0.830 121.995 122.820 0.010 0.000 2.612 188 A HA 0.899 5.219 4.320 -0.000 0.000 0.293 188 A C -2.583 175.014 177.584 0.020 0.000 1.075 188 A CA -0.674 51.370 52.037 0.012 0.000 0.680 188 A CB 1.575 20.579 19.000 0.006 0.000 1.279 188 A HN 0.350 nan 8.150 nan 0.000 0.411 189 P HA 0.555 nan 4.420 nan 0.000 0.274 189 P C 0.554 177.885 177.300 0.052 0.000 1.237 189 P CA 1.240 64.364 63.100 0.040 0.000 0.793 189 P CB 1.017 32.738 31.700 0.035 0.000 0.977 190 G N 0.041 108.897 108.800 0.094 0.000 2.660 190 G HA2 0.279 4.239 3.960 -0.000 0.000 0.247 190 G HA3 0.279 4.239 3.960 -0.000 0.000 0.247 190 G C -1.080 173.850 174.900 0.050 0.000 1.328 190 G CA -0.316 44.852 45.100 0.113 0.000 0.884 190 G HN 0.715 nan 8.290 nan 0.000 0.531 191 A N -0.908 121.871 122.820 -0.070 0.000 2.330 191 A HA 0.809 5.129 4.320 -0.000 0.000 0.327 191 A C 0.762 178.205 177.584 -0.235 0.000 1.155 191 A CA 0.887 52.692 52.037 -0.387 0.000 0.803 191 A CB 1.670 20.261 19.000 -0.682 0.000 1.208 191 A HN 1.220 nan 8.150 nan 0.000 0.477 192 E N 1.193 121.242 120.200 -0.251 0.000 2.112 192 E HA 0.108 4.458 4.350 -0.000 0.000 0.190 192 E C -0.056 176.455 176.600 -0.148 0.000 0.979 192 E CA 0.983 57.292 56.400 -0.151 0.000 0.814 192 E CB 0.044 29.674 29.700 -0.116 0.000 0.762 192 E HN 0.600 nan 8.360 nan 0.000 0.460 193 L N -0.616 120.473 121.223 -0.223 0.000 2.482 193 L HA 0.552 4.892 4.340 -0.000 0.000 0.263 193 L C -1.725 175.029 176.870 -0.193 0.000 0.957 193 L CA -0.334 54.412 54.840 -0.157 0.000 0.836 193 L CB 2.310 44.310 42.059 -0.099 0.000 1.324 193 L HN -0.135 nan 8.230 nan 0.000 0.406 194 S N 4.300 119.968 115.700 -0.054 0.000 2.614 194 S HA 0.693 5.163 4.470 -0.000 0.000 0.259 194 S C -1.786 172.845 174.600 0.052 0.000 1.118 194 S CA -0.431 57.840 58.200 0.119 0.000 1.065 194 S CB 0.637 63.964 63.200 0.211 0.000 1.121 194 S HN 0.841 nan 8.310 nan 0.000 0.458 195 Q N 3.324 123.172 119.800 0.079 0.000 2.391 195 Q HA 0.560 4.900 4.340 -0.000 0.000 0.279 195 Q C -1.653 174.302 176.000 -0.075 0.000 1.028 195 Q CA -0.909 54.834 55.803 -0.101 0.000 0.836 195 Q CB 0.755 29.492 28.738 -0.002 0.000 1.414 195 Q HN 0.411 nan 8.270 nan 0.000 0.397 196 F N 0.710 120.693 119.950 0.055 0.000 2.375 196 F HA 0.582 5.109 4.527 -0.000 0.000 0.333 196 F C 0.089 175.879 175.800 -0.015 0.000 1.104 196 F CA -0.644 57.365 58.000 0.015 0.000 1.149 196 F CB 1.618 40.509 39.000 -0.181 0.000 1.190 196 F HN 0.339 nan 8.300 nan 0.000 0.533 197 V N 3.855 123.910 119.914 0.235 0.000 2.841 197 V HA 0.440 4.560 4.120 -0.000 0.000 0.310 197 V C -1.162 174.983 176.094 0.085 0.000 1.090 197 V CA -0.893 61.477 62.300 0.117 0.000 0.930 197 V CB 2.248 34.145 31.823 0.125 0.000 1.014 197 V HN 0.540 nan 8.190 nan 0.000 0.425 198 L N 4.273 125.522 121.223 0.044 0.000 2.313 198 L HA 0.636 4.976 4.340 -0.000 0.000 0.283 198 L C -1.470 175.458 176.870 0.097 0.000 1.013 198 L CA -0.244 54.629 54.840 0.054 0.000 0.816 198 L CB 1.254 43.323 42.059 0.017 0.000 1.236 198 L HN 0.665 nan 8.230 nan 0.000 0.419 199 Y N 7.065 127.361 120.300 -0.007 0.000 2.447 199 Y HA 0.613 5.163 4.550 -0.000 0.000 0.325 199 Y C -2.515 173.377 175.900 -0.013 0.000 0.976 199 Y CA -3.221 54.872 58.100 -0.011 0.000 1.280 199 Y CB 1.029 39.480 38.460 -0.015 0.000 1.104 199 Y HN 0.555 nan 8.280 nan 0.000 0.486 200 P HA 0.196 nan 4.420 nan 0.000 0.276 200 P C -1.140 176.305 177.300 0.241 0.000 1.253 200 P CA 0.158 63.369 63.100 0.185 0.000 0.766 200 P CB 0.769 32.524 31.700 0.091 0.000 0.845 201 Q N 2.256 122.128 119.800 0.119 0.000 2.943 201 Q HA 0.897 5.237 4.340 -0.000 0.000 0.328 201 Q C -0.787 175.226 176.000 0.022 0.000 0.934 201 Q CA -1.213 54.623 55.803 0.055 0.000 0.782 201 Q CB 1.555 30.251 28.738 -0.070 0.000 1.470 201 Q HN 0.439 nan 8.270 nan 0.000 0.503 205 V N 2.668 122.542 119.914 -0.067 0.000 2.572 205 V HA 0.008 4.128 4.120 -0.000 0.000 0.291 205 V C 1.317 177.347 176.094 -0.107 0.000 1.039 205 V CA 0.725 62.931 62.300 -0.157 0.000 1.055 205 V CB 1.345 32.970 31.823 -0.330 0.000 0.969 205 V HN 0.746 nan 8.190 nan 0.000 0.482 206 E N 2.497 122.639 120.200 -0.097 0.000 2.206 206 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 206 E C 0.590 177.148 176.600 -0.070 0.000 0.935 206 E CA 0.796 57.157 56.400 -0.066 0.000 0.875 206 E CB 0.748 30.420 29.700 -0.046 0.000 0.841 206 E HN 0.878 nan 8.360 nan 0.000 0.477 207 T N -1.515 112.987 114.554 -0.088 0.000 2.900 207 T HA 0.804 5.154 4.350 -0.000 0.000 0.303 207 T C -0.929 173.703 174.700 -0.113 0.000 1.142 207 T CA -0.608 61.445 62.100 -0.079 0.000 1.007 207 T CB 2.023 70.862 68.868 -0.047 0.000 1.156 207 T HN 0.113 nan 8.240 nan 0.000 0.490 208 A N 1.554 124.317 122.820 -0.095 0.000 2.547 208 A HA 0.780 5.100 4.320 -0.000 0.000 0.297 208 A C -1.180 176.375 177.584 -0.049 0.000 1.056 208 A CA -0.945 51.026 52.037 -0.109 0.000 0.688 208 A CB 1.515 20.426 19.000 -0.147 0.000 1.282 208 A HN 0.885 nan 8.150 nan 0.000 0.400 209 E N 0.225 120.408 120.200 -0.028 0.000 2.256 209 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 209 E C -1.075 175.613 176.600 0.147 0.000 0.892 209 E CA -0.853 55.581 56.400 0.057 0.000 0.775 209 E CB 2.794 32.550 29.700 0.095 0.000 1.207 209 E HN 0.442 nan 8.360 nan 0.000 0.420 210 V N 1.340 121.339 119.914 0.142 0.000 2.837 210 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 210 V C 0.151 176.338 176.094 0.156 0.000 1.059 210 V CA 0.385 62.793 62.300 0.180 0.000 1.004 210 V CB 1.471 33.347 31.823 0.088 0.000 1.045 210 V HN 0.818 nan 8.190 nan 0.000 0.465 211 G N 3.925 112.814 108.800 0.148 0.000 2.490 211 G HA2 0.370 4.330 3.960 -0.000 0.000 0.308 211 G HA3 0.370 4.330 3.960 -0.000 0.000 0.308 211 G C -1.666 173.156 174.900 -0.129 0.000 1.286 211 G CA -0.852 44.083 45.100 -0.275 0.000 0.825 211 G HN 0.585 nan 8.290 nan 0.000 0.479 212 K N 0.356 120.585 120.400 -0.286 0.000 2.281 212 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 212 K C -0.022 176.572 176.600 -0.010 0.000 1.048 212 K CA -0.383 55.850 56.287 -0.089 0.000 0.898 212 K CB 1.714 34.161 32.500 -0.088 0.000 1.128 212 K HN 0.622 nan 8.250 nan 0.000 0.460 213 G N 0.938 109.818 108.800 0.133 0.000 2.417 213 G HA2 0.505 4.465 3.960 -0.000 0.000 0.334 213 G HA3 0.505 4.465 3.960 -0.000 0.000 0.334 213 G C -0.705 174.254 174.900 0.099 0.000 1.150 213 G CA -0.468 44.751 45.100 0.198 0.000 0.923 213 G HN 0.526 nan 8.290 nan 0.000 0.485 214 S N 0.005 115.746 115.700 0.069 0.000 2.556 214 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 214 S C -0.812 173.755 174.600 -0.054 0.000 1.135 214 S CA -0.815 57.385 58.200 0.001 0.000 0.858 214 S CB 1.600 64.790 63.200 -0.017 0.000 1.114 214 S HN 1.484 nan 8.310 nan 0.000 0.468 215 L N -0.934 120.213 121.223 -0.128 0.000 2.415 215 L HA 0.869 5.209 4.340 -0.000 0.000 0.256 215 L C -1.334 175.353 176.870 -0.305 0.000 1.010 215 L CA -0.924 53.766 54.840 -0.251 0.000 0.826 215 L CB 2.194 44.068 42.059 -0.308 0.000 1.405 215 L HN 0.916 nan 8.230 nan 0.000 0.410 216 K N 1.494 121.658 120.400 -0.395 0.000 2.535 216 K HA 0.467 4.787 4.320 -0.000 0.000 0.250 216 K C -2.083 174.298 176.600 -0.366 0.000 0.948 216 K CA -0.445 55.665 56.287 -0.294 0.000 0.796 216 K CB 1.579 33.985 32.500 -0.157 0.000 1.216 216 K HN 0.695 nan 8.250 nan 0.000 0.432 217 W N 1.675 122.960 121.300 -0.024 0.000 2.449 217 W HA 0.370 5.030 4.660 -0.000 0.000 0.331 217 W C -0.100 176.435 176.519 0.027 0.000 1.119 217 W CA -0.563 56.797 57.345 0.024 0.000 1.240 217 W CB 1.898 31.390 29.460 0.053 0.000 1.251 217 W HN 0.286 nan 8.180 nan 0.000 0.576 218 T N 2.303 117.041 114.554 0.306 0.000 2.815 218 T HA 0.217 4.566 4.350 -0.000 0.000 0.289 218 T C -0.460 174.366 174.700 0.211 0.000 1.000 218 T CA -0.858 61.361 62.100 0.199 0.000 0.958 218 T CB 0.660 69.608 68.868 0.133 0.000 0.944 218 T HN 0.287 nan 8.240 nan 0.000 0.442 219 E N 2.493 122.783 120.200 0.152 0.000 2.413 219 E HA 0.281 4.631 4.350 -0.000 0.000 0.263 219 E C -0.410 176.253 176.600 0.105 0.000 1.015 219 E CA -0.011 56.458 56.400 0.115 0.000 0.916 219 E CB 0.613 30.367 29.700 0.090 0.000 0.947 219 E HN 0.440 nan 8.360 nan 0.000 0.440 220 L N 1.667 122.948 121.223 0.096 0.000 2.333 220 L HA 0.404 4.744 4.340 -0.000 0.000 0.269 220 L C 0.466 177.377 176.870 0.069 0.000 1.010 220 L CA -0.990 53.902 54.840 0.086 0.000 0.818 220 L CB 1.914 44.017 42.059 0.073 0.000 1.306 220 L HN 0.613 nan 8.230 nan 0.000 0.430 221 T N -1.065 113.494 114.554 0.008 0.000 2.874 221 T HA 0.505 4.855 4.350 -0.000 0.000 0.281 221 T C -2.465 172.099 174.700 -0.227 0.000 0.994 221 T CA -1.804 60.231 62.100 -0.108 0.000 1.015 221 T CB 1.418 70.239 68.868 -0.078 0.000 1.028 221 T HN 0.200 nan 8.240 nan 0.000 0.523 225 S N 1.427 117.159 115.700 0.054 0.000 2.356 225 S HA 0.278 4.747 4.470 -0.000 0.000 0.171 225 S C -2.339 172.236 174.600 -0.043 0.000 1.399 225 S CA -1.293 56.835 58.200 -0.120 0.000 1.225 225 S CB 0.892 63.967 63.200 -0.209 0.000 1.271 225 S HN 0.045 nan 8.310 nan 0.000 0.427 226 P HA 0.011 nan 4.420 nan 0.000 0.218 226 P C 1.006 178.417 177.300 0.186 0.000 1.149 226 P CA 0.850 64.029 63.100 0.132 0.000 0.817 226 P CB 0.164 31.922 31.700 0.097 0.000 0.785 227 A N -0.915 121.905 122.820 -0.000 0.000 2.238 227 A HA 0.058 4.377 4.320 -0.000 0.000 0.210 227 A C 1.829 179.285 177.584 -0.213 0.000 1.179 227 A CA 0.524 52.549 52.037 -0.020 0.000 0.827 227 A CB -0.358 18.630 19.000 -0.020 0.000 0.856 227 A HN 0.205 nan 8.150 nan 0.000 0.488 228 Q N -2.370 117.213 119.800 -0.361 0.000 2.101 228 Q HA 0.065 4.404 4.340 -0.000 0.000 0.236 228 Q C 1.286 176.893 176.000 -0.655 0.000 0.772 228 Q CA 0.254 55.700 55.803 -0.595 0.000 0.944 228 Q CB -0.040 28.471 28.738 -0.379 0.000 1.171 228 Q HN 0.817 nan 8.270 nan 0.000 0.463 229 Y N 0.303 120.373 120.300 -0.382 0.000 2.139 229 Y HA -0.355 4.195 4.550 -0.000 0.000 0.282 229 Y C 1.999 177.777 175.900 -0.203 0.000 1.179 229 Y CA 1.786 59.750 58.100 -0.227 0.000 1.161 229 Y CB -1.202 37.213 38.460 -0.076 0.000 0.970 229 Y HN 0.241 nan 8.280 nan 0.000 0.511 230 Y N -1.037 118.743 120.300 -0.867 0.000 2.457 230 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 230 Y C 2.009 177.707 175.900 -0.336 0.000 1.125 230 Y CA 0.319 58.083 58.100 -0.561 0.000 1.254 230 Y CB -0.976 37.075 38.460 -0.682 0.000 1.012 230 Y HN 0.196 nan 8.280 nan 0.000 0.555 231 I N 0.034 120.126 120.570 -0.796 0.000 2.193 231 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 231 I C 2.275 178.184 176.117 -0.347 0.000 1.084 231 I CA 1.004 61.995 61.300 -0.515 0.000 1.365 231 I CB -0.407 37.260 38.000 -0.556 0.000 1.064 231 I HN 0.116 nan 8.210 nan 0.000 0.410 232 V N 1.472 121.207 119.914 -0.298 0.000 2.332 232 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 232 V C 2.069 178.024 176.094 -0.232 0.000 1.055 232 V CA 2.007 64.163 62.300 -0.240 0.000 1.038 232 V CB -0.872 30.803 31.823 -0.246 0.000 0.651 232 V HN 0.458 nan 8.190 nan 0.000 0.450 233 N N -0.229 118.381 118.700 -0.150 0.000 2.300 233 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 233 N C 2.095 177.551 175.510 -0.091 0.000 1.016 233 N CA 1.369 54.384 53.050 -0.059 0.000 0.876 233 N CB -0.334 38.181 38.487 0.047 0.000 0.979 233 N HN 0.368 nan 8.380 nan 0.000 0.432 234 S N 1.093 116.701 115.700 -0.153 0.000 2.348 234 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 234 S C 2.037 176.477 174.600 -0.267 0.000 1.033 234 S CA 0.781 58.865 58.200 -0.193 0.000 1.010 234 S CB -0.282 62.654 63.200 -0.439 0.000 0.891 234 S HN 0.237 nan 8.310 nan 0.000 0.442 235 L N 1.075 122.036 121.223 -0.436 0.000 2.093 235 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 235 L C 2.667 179.200 176.870 -0.562 0.000 1.085 235 L CA 1.037 55.555 54.840 -0.536 0.000 0.755 235 L CB -0.607 40.913 42.059 -0.900 0.000 0.904 235 L HN 0.311 nan 8.230 nan 0.000 0.435 236 A N -0.099 122.416 122.820 -0.508 0.000 2.070 236 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 236 A C 2.481 180.050 177.584 -0.025 0.000 1.159 236 A CA 1.687 53.592 52.037 -0.219 0.000 0.656 236 A CB -0.522 18.465 19.000 -0.022 0.000 0.800 236 A HN 0.511 nan 8.150 nan 0.000 0.453 237 S N -0.603 115.090 115.700 -0.011 0.000 2.489 237 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 237 S C 0.578 175.244 174.600 0.109 0.000 0.995 237 S CA -0.098 58.142 58.200 0.067 0.000 0.934 237 S CB -0.565 62.693 63.200 0.095 0.000 0.771 237 S HN 0.370 nan 8.310 nan 0.000 0.522 238 L N 3.319 124.620 121.223 0.130 0.000 2.342 238 L HA 0.374 4.714 4.340 -0.000 0.000 0.285 238 L C -2.482 174.525 176.870 0.229 0.000 1.095 238 L CA -2.134 52.839 54.840 0.221 0.000 0.843 238 L CB 0.125 42.378 42.059 0.323 0.000 1.201 238 L HN 0.065 nan 8.230 nan 0.000 0.445 239 P HA 0.040 nan 4.420 nan 0.000 0.267 239 P C -0.144 177.249 177.300 0.154 0.000 1.205 239 P CA 0.108 63.288 63.100 0.132 0.000 0.765 239 P CB 0.449 32.215 31.700 0.110 0.000 0.828 240 I N 4.024 124.581 120.570 -0.021 0.000 2.293 240 I HA 0.041 4.211 4.170 -0.000 0.000 0.299 240 I C 1.571 177.699 176.117 0.018 0.000 1.153 240 I CA 0.067 61.262 61.300 -0.174 0.000 1.302 240 I CB -0.180 37.550 38.000 -0.450 0.000 1.460 240 I HN 0.302 nan 8.210 nan 0.000 0.552 241 K N 3.937 124.421 120.400 0.140 0.000 2.057 241 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 241 K C 0.780 177.436 176.600 0.093 0.000 1.050 241 K CA 0.902 57.256 56.287 0.111 0.000 0.935 241 K CB 0.113 32.690 32.500 0.129 0.000 0.715 241 K HN 0.391 nan 8.250 nan 0.000 0.439 242 R N -0.395 120.182 120.500 0.128 0.000 2.725 242 R HA 0.125 4.465 4.340 -0.000 0.000 0.254 242 R C -1.976 174.426 176.300 0.171 0.000 1.076 242 R CA -0.250 55.917 56.100 0.112 0.000 0.940 242 R CB 1.136 31.493 30.300 0.095 0.000 1.260 242 R HN -0.186 nan 8.270 nan 0.000 0.466 243 V N 4.395 124.392 119.914 0.138 0.000 2.427 243 V HA 0.174 4.293 4.120 -0.000 0.000 0.268 243 V C 1.205 177.383 176.094 0.140 0.000 1.046 243 V CA 0.763 63.167 62.300 0.173 0.000 0.970 243 V CB 0.979 32.884 31.823 0.136 0.000 1.001 243 V HN 1.014 nan 8.190 nan 0.000 0.476 244 T N 1.286 115.929 114.554 0.149 0.000 3.037 244 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 244 T C 0.440 175.199 174.700 0.098 0.000 1.073 244 T CA 0.147 62.312 62.100 0.108 0.000 1.091 244 T CB 0.345 69.270 68.868 0.095 0.000 0.935 244 T HN 0.570 nan 8.240 nan 0.000 0.488 245 Q N -0.036 119.832 119.800 0.113 0.000 2.377 245 Q HA 0.621 4.961 4.340 -0.000 0.000 0.279 245 Q C -2.373 173.707 176.000 0.133 0.000 1.049 245 Q CA -1.002 54.867 55.803 0.110 0.000 0.825 245 Q CB 2.198 30.990 28.738 0.089 0.000 1.401 245 Q HN 0.350 nan 8.270 nan 0.000 0.404 246 A N 2.243 125.156 122.820 0.155 0.000 2.513 246 A HA 0.579 4.898 4.320 -0.000 0.000 0.285 246 A C -1.496 176.220 177.584 0.220 0.000 1.047 246 A CA -0.218 51.940 52.037 0.201 0.000 0.864 246 A CB 0.767 19.965 19.000 0.331 0.000 1.373 246 A HN 0.825 nan 8.150 nan 0.000 0.403 247 V N 0.114 120.041 119.914 0.021 0.000 2.925 247 V HA 0.928 5.048 4.120 -0.000 0.000 0.311 247 V C -1.193 174.656 176.094 -0.408 0.000 1.104 247 V CA -0.983 61.276 62.300 -0.069 0.000 0.954 247 V CB 1.769 33.623 31.823 0.051 0.000 1.022 247 V HN 1.220 nan 8.190 nan 0.000 0.427 248 L N 5.183 126.113 121.223 -0.489 0.000 2.343 248 L HA 0.873 5.213 4.340 -0.000 0.000 0.278 248 L C -0.409 176.291 176.870 -0.284 0.000 0.996 248 L CA -0.295 54.225 54.840 -0.532 0.000 0.831 248 L CB 1.568 43.139 42.059 -0.814 0.000 1.232 248 L HN 1.043 nan 8.230 nan 0.000 0.413 249 V N 2.036 121.811 119.914 -0.231 0.000 2.823 249 V HA 0.993 5.112 4.120 -0.000 0.000 0.312 249 V C -0.828 175.179 176.094 -0.145 0.000 1.072 249 V CA -0.523 61.643 62.300 -0.223 0.000 0.937 249 V CB 1.779 33.363 31.823 -0.398 0.000 1.013 249 V HN 0.879 nan 8.190 nan 0.000 0.430 250 E N 2.943 123.070 120.200 -0.122 0.000 2.336 250 E HA 1.009 5.359 4.350 -0.000 0.000 0.267 250 E C 0.032 176.588 176.600 -0.075 0.000 0.906 250 E CA -0.060 56.299 56.400 -0.068 0.000 0.781 250 E CB 2.058 31.737 29.700 -0.035 0.000 1.261 250 E HN 1.494 nan 8.360 nan 0.000 0.436 251 G N 0.300 109.075 108.800 -0.041 0.000 2.566 251 G HA2 0.345 4.305 3.960 -0.000 0.000 0.138 251 G HA3 0.345 4.305 3.960 -0.000 0.000 0.138 251 G C -1.373 173.516 174.900 -0.019 0.000 1.133 251 G CA -0.279 44.798 45.100 -0.037 0.000 1.037 251 G HN 0.835 nan 8.290 nan 0.000 0.491 252 R N -0.893 119.594 120.500 -0.021 0.000 2.781 252 R HA 0.862 5.202 4.340 -0.000 0.000 0.269 252 R C -1.076 175.203 176.300 -0.035 0.000 1.025 252 R CA -0.326 55.756 56.100 -0.029 0.000 0.914 252 R CB 1.600 31.883 30.300 -0.030 0.000 1.236 252 R HN 1.679 nan 8.270 nan 0.000 0.465 253 A N 1.541 124.319 122.820 -0.069 0.000 2.414 253 A HA 0.726 5.046 4.320 -0.000 0.000 0.306 253 A C -0.940 176.602 177.584 -0.070 0.000 1.054 253 A CA -0.975 51.014 52.037 -0.080 0.000 0.724 253 A CB 1.267 20.169 19.000 -0.163 0.000 1.267 253 A HN 0.639 nan 8.150 nan 0.000 0.418 254 I N 3.028 123.573 120.570 -0.042 0.000 2.476 254 I HA 0.319 4.488 4.170 -0.000 0.000 0.281 254 I C -1.083 175.026 176.117 -0.013 0.000 1.040 254 I CA -0.082 61.201 61.300 -0.029 0.000 1.094 254 I CB 1.357 39.345 38.000 -0.020 0.000 1.219 254 I HN 0.454 nan 8.210 nan 0.000 0.450 255 L N 5.796 127.015 121.223 -0.006 0.000 2.322 255 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 255 L C 0.142 177.038 176.870 0.043 0.000 1.014 255 L CA -0.813 54.052 54.840 0.041 0.000 0.815 255 L CB 1.786 43.880 42.059 0.058 0.000 1.247 255 L HN 0.507 nan 8.230 nan 0.000 0.421 256 R N 2.437 122.967 120.500 0.048 0.000 2.419 256 R HA 0.425 4.764 4.340 -0.000 0.000 0.305 256 R C 0.317 176.583 176.300 -0.058 0.000 1.242 256 R CA -0.290 55.800 56.100 -0.015 0.000 1.105 256 R CB 0.854 31.137 30.300 -0.029 0.000 1.116 256 R HN 0.768 nan 8.270 nan 0.000 0.523 260 A N 1.181 123.773 122.820 -0.380 0.000 2.483 260 A HA 0.661 4.981 4.320 -0.000 0.000 0.238 260 A C 0.665 178.161 177.584 -0.147 0.000 1.070 260 A CA 0.742 52.570 52.037 -0.347 0.000 0.770 260 A CB 0.066 18.753 19.000 -0.521 0.000 1.008 260 A HN 1.047 nan 8.150 nan 0.000 0.497 261 R N 0.665 121.118 120.500 -0.078 0.000 2.680 261 R HA 0.580 4.920 4.340 -0.000 0.000 0.269 261 R C -1.732 174.562 176.300 -0.010 0.000 1.026 261 R CA -0.901 55.177 56.100 -0.036 0.000 0.889 261 R CB 0.832 31.118 30.300 -0.023 0.000 1.241 261 R HN 0.334 nan 8.270 nan 0.000 0.463 262 V N 3.524 123.439 119.914 0.000 0.000 2.655 262 V HA 0.160 4.280 4.120 -0.000 0.000 0.300 262 V C 0.774 176.876 176.094 0.013 0.000 1.044 262 V CA 0.051 62.361 62.300 0.016 0.000 1.095 262 V CB 0.463 32.297 31.823 0.019 0.000 0.952 262 V HN 0.658 nan 8.190 nan 0.000 0.485 263 I N 2.437 123.006 120.570 -0.001 0.000 2.603 263 I HA 0.954 5.124 4.170 -0.000 0.000 0.300 263 I C -0.288 175.891 176.117 0.104 0.000 1.017 263 I CA -0.596 60.699 61.300 -0.009 0.000 1.098 263 I CB 2.092 39.965 38.000 -0.211 0.000 1.279 263 I HN 0.835 nan 8.210 nan 0.000 0.437 264 E N 0.000 120.371 120.200 0.285 0.000 2.725 264 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 264 E CA 0.000 56.611 56.400 0.352 0.000 0.976 264 E CB 0.000 29.798 29.700 0.163 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440