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 1t60_1_E DATA FIRST_RESID 5 DATA SEQUENCE GFLVTRHSQT TDDPQcPPGT KILYHGYSLL YVQGNERAHG QDLGTAGScL DATA SEQUENCE RKFSTMPFLF cNINNVcNFA SRNDYSYWLS TPEPMPMSMA PITGENIRPF DATA SEQUENCE ISRcAVcEAP AMVMAVHSQT IQIPQcPTGW SSLWIGYSFV MHTSAGAEGS DATA SEQUENCE GQALASPGSc LEEFRSAPFI EcHGRGTcNY YANAYSFWLA TIERSEMFKK DATA SEQUENCE PTPSTLKAGE LRTHVSRcQV cMRR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.693 174.900 -0.345 0.000 0.946 5 G CA 0.000 44.859 45.100 -0.401 0.000 0.502 6 F N 1.447 121.403 119.950 0.010 0.000 2.389 6 F HA 0.705 5.232 4.527 -0.000 0.000 0.337 6 F C 0.567 176.378 175.800 0.019 0.000 1.112 6 F CA -0.632 57.377 58.000 0.015 0.000 1.192 6 F CB 1.209 40.214 39.000 0.007 0.000 1.185 6 F HN -0.214 nan 8.300 nan 0.000 0.552 7 L N 2.898 124.251 121.223 0.217 0.000 2.346 7 L HA 0.711 5.051 4.340 0.000 0.000 0.274 7 L C -0.941 176.001 176.870 0.119 0.000 1.007 7 L CA -1.096 53.819 54.840 0.126 0.000 0.818 7 L CB 2.106 44.221 42.059 0.094 0.000 1.284 7 L HN 0.314 nan 8.230 nan 0.000 0.424 8 V N 0.870 120.838 119.914 0.089 0.000 2.656 8 V HA 0.517 4.637 4.120 0.000 0.000 0.307 8 V C -0.248 175.896 176.094 0.084 0.000 1.051 8 V CA -0.445 61.922 62.300 0.111 0.000 0.893 8 V CB 2.240 34.142 31.823 0.131 0.000 0.999 8 V HN 0.775 nan 8.190 nan 0.000 0.426 9 T N 4.964 119.591 114.554 0.122 0.000 2.807 9 T HA 0.618 4.968 4.350 0.000 0.000 0.279 9 T C -0.425 174.308 174.700 0.056 0.000 0.993 9 T CA -0.534 61.576 62.100 0.017 0.000 0.970 9 T CB 1.513 70.391 68.868 0.017 0.000 0.950 9 T HN 0.652 nan 8.240 nan 0.000 0.441 10 R N 1.419 121.818 120.500 -0.167 0.000 2.750 10 R HA 0.440 4.780 4.340 0.000 0.000 0.281 10 R C -1.244 174.791 176.300 -0.443 0.000 0.972 10 R CA -0.712 55.224 56.100 -0.274 0.000 0.912 10 R CB 1.056 31.185 30.300 -0.284 0.000 1.187 10 R HN 0.674 nan 8.270 nan 0.000 0.464 11 H N 1.433 120.432 119.070 -0.120 0.000 2.547 11 H HA 0.127 4.683 4.556 0.000 0.000 0.342 11 H C 0.580 175.862 175.328 -0.077 0.000 1.048 11 H CA -0.222 55.806 56.048 -0.033 0.000 1.204 11 H CB 2.427 32.215 29.762 0.044 0.000 1.493 11 H HN 0.792 nan 8.280 nan 0.000 0.511 12 S N 2.121 117.855 115.700 0.055 0.000 2.414 12 S HA -0.128 4.342 4.470 0.000 0.000 0.227 12 S C 0.778 175.399 174.600 0.035 0.000 1.022 12 S CA 0.579 58.784 58.200 0.009 0.000 0.958 12 S CB 0.099 63.299 63.200 -0.000 0.000 0.797 12 S HN 0.773 nan 8.310 nan 0.000 0.493 13 Q N 0.877 120.729 119.800 0.087 0.000 2.489 13 Q HA -0.158 4.182 4.340 0.000 0.000 0.259 13 Q C 0.095 176.125 176.000 0.049 0.000 0.934 13 Q CA 1.026 56.876 55.803 0.079 0.000 1.131 13 Q CB -2.476 26.296 28.738 0.057 0.000 1.472 13 Q HN 0.943 nan 8.270 nan 0.000 0.560 14 T N -6.446 108.130 114.554 0.037 0.000 2.681 14 T HA 0.443 4.793 4.350 0.000 0.000 0.296 14 T C 0.892 175.591 174.700 -0.001 0.000 1.157 14 T CA -0.146 61.956 62.100 0.005 0.000 1.025 14 T CB 1.360 70.219 68.868 -0.016 0.000 1.441 14 T HN 0.096 nan 8.240 nan 0.000 0.504 15 T N -1.782 112.754 114.554 -0.030 0.000 3.148 15 T HA 0.175 4.525 4.350 0.000 0.000 0.253 15 T C -0.011 174.655 174.700 -0.057 0.000 1.134 15 T CA 0.117 62.193 62.100 -0.040 0.000 1.051 15 T CB -0.471 68.362 68.868 -0.057 0.000 0.959 15 T HN 0.566 nan 8.240 nan 0.000 0.525 16 D N 2.547 122.914 120.400 -0.055 0.000 2.264 16 D HA 0.258 4.898 4.640 0.000 0.000 0.249 16 D C -0.387 175.863 176.300 -0.085 0.000 1.070 16 D CA -0.377 53.579 54.000 -0.073 0.000 0.912 16 D CB 0.945 41.709 40.800 -0.060 0.000 1.193 16 D HN 0.237 nan 8.370 nan 0.000 0.427 17 D N 2.353 122.668 120.400 -0.142 0.000 2.390 17 D HA 0.137 4.777 4.640 0.000 0.000 0.249 17 D C -1.836 174.421 176.300 -0.070 0.000 1.144 17 D CA -0.787 53.112 54.000 -0.168 0.000 0.880 17 D CB 0.744 41.225 40.800 -0.532 0.000 1.182 17 D HN 0.132 nan 8.370 nan 0.000 0.451 18 P HA 0.103 nan 4.420 nan 0.000 0.276 18 P C -0.501 176.838 177.300 0.065 0.000 1.244 18 P CA -0.642 62.458 63.100 0.000 0.000 0.801 18 P CB 1.119 32.791 31.700 -0.046 0.000 1.006 19 Q N 0.243 120.062 119.800 0.031 0.000 2.230 19 Q HA 0.258 4.598 4.340 0.000 0.000 0.248 19 Q C -0.145 175.879 176.000 0.039 0.000 0.915 19 Q CA -0.381 55.458 55.803 0.061 0.000 0.900 19 Q CB 0.892 29.655 28.738 0.041 0.000 1.229 19 Q HN 0.470 nan 8.270 nan 0.000 0.439 20 c N 4.564 123.190 118.600 0.043 0.000 2.657 20 c HA 0.175 4.745 4.570 0.000 0.000 0.420 20 c C -1.351 172.786 174.090 0.079 0.000 1.323 20 c CA -0.681 55.671 56.329 0.039 0.000 1.894 20 c CB -0.552 41.969 42.510 0.017 0.000 2.681 20 c HN 0.635 nan 8.230 nan 0.000 0.613 21 P HA 0.166 nan 4.420 nan 0.000 0.271 21 P C -2.471 174.896 177.300 0.111 0.000 1.244 21 P CA -0.835 62.367 63.100 0.170 0.000 0.793 21 P CB -0.444 31.434 31.700 0.297 0.000 0.984 22 P HA -0.032 nan 4.420 nan 0.000 0.269 22 P C 0.886 178.221 177.300 0.058 0.000 1.215 22 P CA 0.937 64.077 63.100 0.067 0.000 0.780 22 P CB -0.090 31.647 31.700 0.061 0.000 0.898 23 G N 0.681 109.507 108.800 0.043 0.000 2.184 23 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 23 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 23 G C 0.255 175.179 174.900 0.041 0.000 0.975 23 G CA 0.636 45.757 45.100 0.035 0.000 0.642 23 G HN 0.977 nan 8.290 nan 0.000 0.536 24 T N -1.907 112.676 114.554 0.048 0.000 2.908 24 T HA 0.722 5.072 4.350 0.000 0.000 0.290 24 T C -0.484 174.236 174.700 0.033 0.000 1.034 24 T CA -0.128 62.001 62.100 0.047 0.000 1.010 24 T CB 2.326 71.231 68.868 0.062 0.000 1.068 24 T HN 0.817 nan 8.240 nan 0.000 0.481 25 K N 1.805 122.218 120.400 0.022 0.000 2.270 25 K HA 0.662 4.982 4.320 0.000 0.000 0.255 25 K C -0.664 175.928 176.600 -0.014 0.000 0.936 25 K CA -1.118 55.175 56.287 0.010 0.000 0.809 25 K CB 1.772 34.280 32.500 0.013 0.000 1.131 25 K HN 0.526 nan 8.250 nan 0.000 0.427 26 I N 3.295 123.848 120.570 -0.028 0.000 2.752 26 I HA -0.067 4.103 4.170 0.000 0.000 0.287 26 I C 0.237 176.315 176.117 -0.064 0.000 1.188 26 I CA -0.158 61.088 61.300 -0.089 0.000 1.427 26 I CB 0.303 38.246 38.000 -0.095 0.000 1.365 26 I HN 0.845 nan 8.210 nan 0.000 0.585 27 L N 6.444 127.601 121.223 -0.111 0.000 2.586 27 L HA 0.279 4.619 4.340 0.000 0.000 0.204 27 L C -0.747 176.184 176.870 0.101 0.000 1.053 27 L CA -0.265 54.581 54.840 0.010 0.000 0.856 27 L CB -0.033 42.051 42.059 0.042 0.000 1.192 27 L HN 0.747 nan 8.230 nan 0.000 0.484 28 Y N -2.587 117.631 120.300 -0.137 0.000 2.687 28 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 28 Y C -1.242 174.515 175.900 -0.238 0.000 1.189 28 Y CA -1.590 56.441 58.100 -0.115 0.000 1.097 28 Y CB 0.504 38.958 38.460 -0.010 0.000 1.342 28 Y HN -0.062 nan 8.280 nan 0.000 0.461 29 H N 0.360 119.530 119.070 0.166 0.000 2.651 29 H HA 0.915 5.471 4.556 0.000 0.000 0.353 29 H C 0.224 175.656 175.328 0.174 0.000 1.178 29 H CA -0.069 56.005 56.048 0.043 0.000 1.224 29 H CB 2.100 31.851 29.762 -0.019 0.000 1.702 29 H HN 1.100 nan 8.280 nan 0.000 0.550 30 G N -0.430 108.479 108.800 0.182 0.000 2.578 30 G HA2 0.272 4.232 3.960 0.000 0.000 0.302 30 G HA3 0.272 4.232 3.960 0.000 0.000 0.302 30 G C -1.942 172.937 174.900 -0.035 0.000 1.243 30 G CA -0.721 44.464 45.100 0.142 0.000 0.843 30 G HN 0.404 nan 8.290 nan 0.000 0.486 31 Y N 0.449 120.968 120.300 0.364 0.000 2.387 31 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 31 Y C 0.666 176.923 175.900 0.595 0.000 1.067 31 Y CA -0.597 57.751 58.100 0.414 0.000 1.114 31 Y CB 2.318 40.995 38.460 0.361 0.000 1.208 31 Y HN 0.270 nan 8.280 nan 0.000 0.458 32 S N 3.705 119.841 115.700 0.727 0.000 2.498 32 S HA 0.164 4.634 4.470 0.000 0.000 0.314 32 S C -0.551 174.400 174.600 0.585 0.000 1.141 32 S CA -0.381 58.198 58.200 0.631 0.000 1.087 32 S CB -0.479 63.005 63.200 0.472 0.000 1.178 32 S HN 0.429 nan 8.310 nan 0.000 0.533 33 L N 5.092 126.503 121.223 0.313 0.000 2.265 33 L HA 0.405 4.745 4.340 0.000 0.000 0.288 33 L C 0.547 177.343 176.870 -0.124 0.000 1.058 33 L CA -0.107 54.596 54.840 -0.229 0.000 0.809 33 L CB 0.909 42.718 42.059 -0.418 0.000 1.179 33 L HN 0.540 nan 8.230 nan 0.000 0.429 34 L N 6.171 127.299 121.223 -0.159 0.000 2.130 34 L HA 0.311 4.651 4.340 0.000 0.000 0.200 34 L C -0.421 176.473 176.870 0.040 0.000 1.075 34 L CA 0.999 55.803 54.840 -0.061 0.000 0.768 34 L CB -0.114 41.878 42.059 -0.113 0.000 0.933 34 L HN 0.779 nan 8.230 nan 0.000 0.451 35 Y N -2.864 117.299 120.300 -0.229 0.000 2.779 35 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 35 Y C -1.173 174.708 175.900 -0.032 0.000 1.252 35 Y CA -1.544 56.452 58.100 -0.173 0.000 1.072 35 Y CB 0.179 38.543 38.460 -0.159 0.000 1.343 35 Y HN -0.095 nan 8.280 nan 0.000 0.450 36 V N -0.566 119.376 119.914 0.047 0.000 3.126 36 V HA 0.789 4.909 4.120 0.000 0.000 0.314 36 V C -1.281 174.923 176.094 0.184 0.000 1.138 36 V CA -0.939 61.383 62.300 0.037 0.000 1.034 36 V CB 1.908 33.626 31.823 -0.175 0.000 1.075 36 V HN 1.067 nan 8.190 nan 0.000 0.442 37 Q N 0.555 120.523 119.800 0.280 0.000 2.294 37 Q HA 0.671 5.011 4.340 0.000 0.000 0.264 37 Q C -0.599 175.617 176.000 0.360 0.000 0.992 37 Q CA -0.224 55.769 55.803 0.317 0.000 0.747 37 Q CB 1.608 30.570 28.738 0.373 0.000 1.262 37 Q HN 1.355 nan 8.270 nan 0.000 0.452 38 G N 2.892 111.807 108.800 0.190 0.000 2.478 38 G HA2 0.268 4.228 3.960 0.000 0.000 0.317 38 G HA3 0.268 4.228 3.960 0.000 0.000 0.317 38 G C -0.200 174.746 174.900 0.076 0.000 1.259 38 G CA -0.491 44.732 45.100 0.205 0.000 0.933 38 G HN 0.962 nan 8.290 nan 0.000 0.478 39 N N 2.259 120.971 118.700 0.019 0.000 2.727 39 N HA -0.234 4.506 4.740 0.000 0.000 0.249 39 N C 0.493 176.007 175.510 0.007 0.000 1.048 39 N CA 0.944 53.953 53.050 -0.068 0.000 0.714 39 N CB -0.429 37.957 38.487 -0.168 0.000 0.959 39 N HN 0.927 nan 8.380 nan 0.000 0.544 40 E N -2.954 117.297 120.200 0.085 0.000 3.628 40 E HA -0.274 4.076 4.350 0.000 0.000 0.309 40 E C 0.039 176.676 176.600 0.061 0.000 0.839 40 E CA 0.969 57.422 56.400 0.090 0.000 1.123 40 E CB -1.002 28.730 29.700 0.053 0.000 1.568 40 E HN 0.649 nan 8.360 nan 0.000 0.440 41 R N 0.798 121.334 120.500 0.060 0.000 2.437 41 R HA 0.617 4.957 4.340 0.000 0.000 0.310 41 R C -0.519 175.828 176.300 0.080 0.000 0.955 41 R CA 0.167 56.290 56.100 0.039 0.000 0.851 41 R CB 1.264 31.567 30.300 0.005 0.000 1.161 41 R HN 0.087 nan 8.270 nan 0.000 0.446 42 A N 2.920 125.786 122.820 0.078 0.000 2.340 42 A HA 0.273 4.593 4.320 0.000 0.000 0.268 42 A C -1.013 176.649 177.584 0.130 0.000 1.100 42 A CA -0.179 51.947 52.037 0.149 0.000 0.803 42 A CB 0.508 19.541 19.000 0.056 0.000 1.043 42 A HN 0.852 nan 8.150 nan 0.000 0.488 43 H N 0.338 119.443 119.070 0.059 0.000 3.181 43 H HA 0.544 5.100 4.556 -0.000 0.000 0.331 43 H C -0.014 175.330 175.328 0.027 0.000 0.988 43 H CA 0.240 56.277 56.048 -0.019 0.000 1.449 43 H CB 0.802 30.525 29.762 -0.066 0.000 1.749 43 H HN 0.874 nan 8.280 nan 0.000 0.501 44 G N 2.498 111.040 108.800 -0.430 0.000 2.521 44 G HA2 0.460 4.420 3.960 0.000 0.000 0.323 44 G HA3 0.460 4.420 3.960 0.000 0.000 0.323 44 G C -1.091 173.541 174.900 -0.446 0.000 1.211 44 G CA -0.717 44.184 45.100 -0.332 0.000 0.979 44 G HN 0.537 nan 8.290 nan 0.000 0.490 45 Q N 0.793 120.464 119.800 -0.214 0.000 2.327 45 Q HA 0.167 4.507 4.340 0.000 0.000 0.270 45 Q C -0.865 175.115 176.000 -0.034 0.000 1.022 45 Q CA -0.586 55.145 55.803 -0.120 0.000 0.773 45 Q CB 2.165 30.869 28.738 -0.057 0.000 1.251 45 Q HN 0.762 nan 8.270 nan 0.000 0.457 46 D N 3.144 123.536 120.400 -0.014 0.000 2.531 46 D HA -0.064 4.576 4.640 0.000 0.000 0.239 46 D C 0.920 177.283 176.300 0.104 0.000 1.144 46 D CA 0.209 54.226 54.000 0.027 0.000 0.869 46 D CB 0.939 41.758 40.800 0.033 0.000 1.160 46 D HN 0.567 nan 8.370 nan 0.000 0.484 47 L N 3.517 124.819 121.223 0.133 0.000 2.450 47 L HA -0.092 4.248 4.340 0.000 0.000 0.224 47 L C 2.315 179.399 176.870 0.356 0.000 1.149 47 L CA 1.003 55.989 54.840 0.243 0.000 0.816 47 L CB -0.159 42.008 42.059 0.180 0.000 0.932 47 L HN 0.521 nan 8.230 nan 0.000 0.449 48 G N -0.970 107.979 108.800 0.250 0.000 2.985 48 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 48 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 48 G C 0.701 175.711 174.900 0.184 0.000 1.165 48 G CA 0.518 45.762 45.100 0.239 0.000 0.776 48 G HN 0.369 nan 8.290 nan 0.000 0.541 49 T N -3.440 111.215 114.554 0.169 0.000 2.945 49 T HA 0.623 4.973 4.350 0.000 0.000 0.286 49 T C 1.429 176.215 174.700 0.143 0.000 1.025 49 T CA 0.128 62.309 62.100 0.136 0.000 1.039 49 T CB 2.019 70.954 68.868 0.111 0.000 1.068 49 T HN 0.098 nan 8.240 nan 0.000 0.497 50 A N 1.150 124.045 122.820 0.126 0.000 2.125 50 A HA 0.201 4.521 4.320 0.000 0.000 0.219 50 A C 2.279 179.981 177.584 0.196 0.000 1.156 50 A CA 1.389 53.511 52.037 0.141 0.000 0.671 50 A CB -1.418 17.678 19.000 0.161 0.000 0.794 50 A HN 1.129 nan 8.150 nan 0.000 0.459 51 G N -0.035 108.861 108.800 0.161 0.000 2.471 51 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 51 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 51 G C 1.583 176.573 174.900 0.150 0.000 1.125 51 G CA 1.269 46.456 45.100 0.145 0.000 0.775 51 G HN 0.861 nan 8.290 nan 0.000 0.548 52 S N -1.894 113.918 115.700 0.186 0.000 2.631 52 S HA 0.184 4.654 4.470 0.000 0.000 0.217 52 S C 0.528 175.337 174.600 0.348 0.000 0.958 52 S CA -0.296 58.040 58.200 0.227 0.000 0.920 52 S CB -0.266 63.101 63.200 0.279 0.000 0.776 52 S HN 0.160 nan 8.310 nan 0.000 0.517 53 c N 2.396 121.184 118.600 0.314 0.000 2.437 53 c HA 0.606 5.176 4.570 0.000 0.000 0.307 53 c C -0.416 173.945 174.090 0.452 0.000 1.093 53 c CA -1.050 55.496 56.329 0.361 0.000 1.463 53 c CB -0.957 41.662 42.510 0.182 0.000 1.926 53 c HN 0.630 nan 8.230 nan 0.000 0.420 54 L N 6.253 127.772 121.223 0.493 0.000 2.289 54 L HA 0.472 4.812 4.340 0.000 0.000 0.285 54 L C 1.389 178.557 176.870 0.496 0.000 1.049 54 L CA -0.362 54.756 54.840 0.463 0.000 0.804 54 L CB 1.236 43.594 42.059 0.498 0.000 1.195 54 L HN 0.701 nan 8.230 nan 0.000 0.428 55 R N 1.355 122.051 120.500 0.326 0.000 2.152 55 R HA -0.029 4.311 4.340 0.000 0.000 0.232 55 R C -0.100 176.426 176.300 0.377 0.000 1.117 55 R CA 1.067 57.332 56.100 0.274 0.000 0.981 55 R CB -0.009 30.327 30.300 0.061 0.000 0.870 55 R HN 0.496 nan 8.270 nan 0.000 0.451 56 K N 0.124 120.744 120.400 0.367 0.000 2.371 56 K HA 0.240 4.560 4.320 0.000 0.000 0.251 56 K C -1.409 175.325 176.600 0.224 0.000 0.934 56 K CA -0.783 55.688 56.287 0.307 0.000 0.798 56 K CB 2.171 34.770 32.500 0.165 0.000 1.204 56 K HN -0.172 nan 8.250 nan 0.000 0.427 57 F N 1.032 120.817 119.950 -0.275 0.000 2.425 57 F HA 0.580 5.107 4.527 -0.000 0.000 0.331 57 F C -0.290 175.315 175.800 -0.326 0.000 1.085 57 F CA -0.006 57.623 58.000 -0.617 0.000 1.028 57 F CB 1.687 39.810 39.000 -1.462 0.000 1.177 57 F HN 0.456 nan 8.300 nan 0.000 0.487 58 S N 1.795 116.604 115.700 -1.486 0.000 2.558 58 S HA 0.207 4.677 4.470 0.000 0.000 0.277 58 S C 0.264 174.292 174.600 -0.954 0.000 1.143 58 S CA -0.073 57.596 58.200 -0.886 0.000 0.865 58 S CB 0.942 63.996 63.200 -0.242 0.000 1.102 58 S HN 0.957 nan 8.310 nan 0.000 0.454 59 T N 0.751 114.989 114.554 -0.527 0.000 3.072 59 T HA 0.143 4.493 4.350 0.000 0.000 0.266 59 T C 0.590 175.201 174.700 -0.148 0.000 1.127 59 T CA 0.826 62.780 62.100 -0.243 0.000 1.107 59 T CB -0.247 68.546 68.868 -0.124 0.000 0.910 59 T HN 0.430 nan 8.240 nan 0.000 0.513 60 M N 2.510 122.007 119.600 -0.172 0.000 2.073 60 M HA 0.381 4.861 4.480 0.000 0.000 0.218 60 M C -2.700 173.564 176.300 -0.060 0.000 0.949 60 M CA -2.935 52.218 55.300 -0.244 0.000 0.722 60 M CB 1.899 34.258 32.600 -0.401 0.000 1.762 60 M HN -0.224 nan 8.290 nan 0.000 0.348 61 P HA 0.165 nan 4.420 nan 0.000 0.253 61 P C -0.771 176.711 177.300 0.303 0.000 1.281 61 P CA 0.403 63.620 63.100 0.195 0.000 0.792 61 P CB -0.584 31.285 31.700 0.282 0.000 1.193 62 F N -0.516 119.553 119.950 0.199 0.000 2.711 62 F HA 0.709 5.236 4.527 0.000 0.000 0.313 62 F C -1.592 174.374 175.800 0.277 0.000 1.141 62 F CA -1.910 56.201 58.000 0.185 0.000 0.941 62 F CB 0.440 39.530 39.000 0.150 0.000 1.349 62 F HN -0.264 nan 8.300 nan 0.000 0.464 63 L N 0.279 121.742 121.223 0.400 0.000 2.397 63 L HA 0.939 5.279 4.340 0.000 0.000 0.251 63 L C -1.209 175.881 176.870 0.368 0.000 1.064 63 L CA -1.502 53.508 54.840 0.282 0.000 0.859 63 L CB 1.554 43.707 42.059 0.157 0.000 1.468 63 L HN 0.868 nan 8.230 nan 0.000 0.411 64 F N -1.884 118.183 119.950 0.196 0.000 2.588 64 F HA 0.933 5.459 4.527 -0.000 0.000 0.314 64 F C -0.812 175.047 175.800 0.098 0.000 1.069 64 F CA -1.262 56.828 58.000 0.151 0.000 0.931 64 F CB 1.426 40.517 39.000 0.151 0.000 1.260 64 F HN 0.662 nan 8.300 nan 0.000 0.465 65 c N 2.407 121.170 118.600 0.271 0.000 2.634 65 c HA 0.685 5.255 4.570 0.000 0.000 0.313 65 c C -0.379 173.831 174.090 0.199 0.000 1.198 65 c CA -0.696 55.723 56.329 0.151 0.000 1.605 65 c CB 1.318 43.877 42.510 0.081 0.000 2.196 65 c HN 0.985 nan 8.230 nan 0.000 0.486 66 N N 0.676 119.467 118.700 0.151 0.000 2.563 66 N HA 0.466 5.206 4.740 0.000 0.000 0.288 66 N C 0.502 176.057 175.510 0.075 0.000 1.246 66 N CA -1.186 51.941 53.050 0.127 0.000 0.946 66 N CB 0.184 38.752 38.487 0.135 0.000 1.213 66 N HN 0.746 nan 8.380 nan 0.000 0.578 67 I N -3.992 116.613 120.570 0.060 0.000 3.176 67 I HA 0.110 4.280 4.170 0.000 0.000 0.275 67 I C 0.125 176.262 176.117 0.033 0.000 1.298 67 I CA 0.856 62.181 61.300 0.040 0.000 1.445 67 I CB -0.424 37.595 38.000 0.032 0.000 1.075 67 I HN 0.234 nan 8.210 nan 0.000 0.482 68 N N 1.871 120.593 118.700 0.037 0.000 2.270 68 N HA 0.016 4.756 4.740 0.000 0.000 0.198 68 N C -0.053 175.471 175.510 0.024 0.000 1.117 68 N CA 0.150 53.217 53.050 0.028 0.000 0.845 68 N CB -0.288 38.216 38.487 0.028 0.000 0.980 68 N HN 0.396 nan 8.380 nan 0.000 0.486 69 N N -0.090 118.627 118.700 0.028 0.000 2.776 69 N HA -0.146 4.594 4.740 0.000 0.000 0.249 69 N C -1.168 174.351 175.510 0.014 0.000 1.111 69 N CA 0.390 53.453 53.050 0.021 0.000 0.711 69 N CB -1.138 37.357 38.487 0.014 0.000 1.065 69 N HN -0.038 nan 8.380 nan 0.000 0.556 70 V N 0.963 120.888 119.914 0.019 0.000 2.417 70 V HA 0.403 4.523 4.120 0.000 0.000 0.291 70 V C 0.629 176.713 176.094 -0.016 0.000 1.024 70 V CA -0.592 61.709 62.300 0.002 0.000 0.861 70 V CB 2.098 33.926 31.823 0.008 0.000 0.985 70 V HN 0.226 nan 8.190 nan 0.000 0.436 71 c N 4.423 122.989 118.600 -0.056 0.000 2.411 71 c HA 0.553 5.123 4.570 0.000 0.000 0.330 71 c C 0.119 174.076 174.090 -0.222 0.000 1.224 71 c CA -0.968 55.285 56.329 -0.127 0.000 1.770 71 c CB 0.792 43.254 42.510 -0.080 0.000 2.297 71 c HN 0.832 nan 8.230 nan 0.000 0.507 72 N N 1.407 119.803 118.700 -0.507 0.000 2.372 72 N HA 0.474 5.214 4.740 0.000 0.000 0.285 72 N C -1.466 173.768 175.510 -0.460 0.000 1.008 72 N CA -0.279 52.453 53.050 -0.529 0.000 0.880 72 N CB 1.953 40.009 38.487 -0.719 0.000 1.239 72 N HN 0.674 nan 8.380 nan 0.000 0.484 73 F N 2.072 121.827 119.950 -0.326 0.000 2.449 73 F HA 0.479 5.006 4.527 0.000 0.000 0.342 73 F C 0.773 176.466 175.800 -0.179 0.000 1.127 73 F CA -0.698 57.158 58.000 -0.238 0.000 0.975 73 F CB 0.931 39.829 39.000 -0.170 0.000 1.146 73 F HN 0.693 nan 8.300 nan 0.000 0.444 74 A N 3.521 125.801 122.820 -0.900 0.000 2.774 74 A HA -0.268 4.052 4.320 0.000 0.000 0.290 74 A C 1.249 178.589 177.584 -0.406 0.000 1.484 74 A CA 1.431 52.993 52.037 -0.793 0.000 0.863 74 A CB -2.267 16.002 19.000 -1.218 0.000 0.989 74 A HN 0.774 nan 8.150 nan 0.000 0.554 75 S N -1.941 113.615 115.700 -0.240 0.000 2.492 75 S HA 0.151 4.621 4.470 0.000 0.000 0.218 75 S C 1.367 175.939 174.600 -0.047 0.000 1.016 75 S CA 0.736 58.862 58.200 -0.124 0.000 0.916 75 S CB 0.226 63.375 63.200 -0.085 0.000 0.791 75 S HN 0.772 nan 8.310 nan 0.000 0.513 76 R N 1.352 121.862 120.500 0.017 0.000 2.103 76 R HA 0.342 4.682 4.340 0.000 0.000 0.155 76 R C -0.588 175.681 176.300 -0.051 0.000 1.173 76 R CA -0.325 55.801 56.100 0.043 0.000 1.504 76 R CB 0.271 30.675 30.300 0.174 0.000 1.742 76 R HN 0.071 nan 8.270 nan 0.000 0.595 77 N N 1.257 119.923 118.700 -0.056 0.000 2.723 77 N HA 0.187 4.927 4.740 0.000 0.000 0.290 77 N C -1.633 173.759 175.510 -0.197 0.000 1.882 77 N CA -0.085 52.866 53.050 -0.165 0.000 0.851 77 N CB 0.977 39.380 38.487 -0.141 0.000 1.234 77 N HN 0.334 nan 8.380 nan 0.000 0.491 78 D N 0.221 120.531 120.400 -0.151 0.000 2.385 78 D HA 0.419 5.059 4.640 0.000 0.000 0.254 78 D C -0.201 176.023 176.300 -0.126 0.000 1.053 78 D CA 0.090 54.103 54.000 0.022 0.000 0.992 78 D CB 1.136 42.060 40.800 0.206 0.000 1.145 78 D HN 0.091 nan 8.370 nan 0.000 0.523 79 Y N -0.786 119.609 120.300 0.157 0.000 2.605 79 Y HA 0.493 5.043 4.550 0.000 0.000 0.343 79 Y C 0.222 176.111 175.900 -0.018 0.000 1.036 79 Y CA -1.026 57.068 58.100 -0.010 0.000 1.065 79 Y CB 1.716 40.095 38.460 -0.136 0.000 1.288 79 Y HN 0.227 nan 8.280 nan 0.000 0.481 80 S N -0.143 115.489 115.700 -0.113 0.000 2.540 80 S HA 0.783 5.253 4.470 0.000 0.000 0.275 80 S C -1.961 172.357 174.600 -0.470 0.000 1.123 80 S CA -0.869 57.249 58.200 -0.135 0.000 0.907 80 S CB 1.161 64.433 63.200 0.118 0.000 1.081 80 S HN 0.502 nan 8.310 nan 0.000 0.476 81 Y N 0.393 120.418 120.300 -0.458 0.000 2.391 81 Y HA 0.678 5.228 4.550 0.000 0.000 0.341 81 Y C -1.115 174.541 175.900 -0.406 0.000 0.965 81 Y CA -0.635 57.270 58.100 -0.325 0.000 1.067 81 Y CB 1.523 39.565 38.460 -0.696 0.000 1.199 81 Y HN 0.791 nan 8.280 nan 0.000 0.450 82 W N 3.223 124.664 121.300 0.235 0.000 2.844 82 W HA 0.668 5.328 4.660 0.000 0.000 0.340 82 W C -1.123 175.544 176.519 0.247 0.000 1.093 82 W CA -1.036 56.450 57.345 0.235 0.000 1.212 82 W CB 0.995 30.628 29.460 0.288 0.000 1.422 82 W HN 0.241 nan 8.180 nan 0.000 0.515 83 L N 3.049 124.512 121.223 0.399 0.000 2.485 83 L HA 0.200 4.540 4.340 0.000 0.000 0.275 83 L C 0.950 178.007 176.870 0.312 0.000 1.207 83 L CA 0.328 55.343 54.840 0.293 0.000 0.855 83 L CB 0.252 42.398 42.059 0.144 0.000 1.114 83 L HN 0.619 nan 8.230 nan 0.000 0.485 84 S N 0.450 116.308 115.700 0.263 0.000 2.739 84 S HA 0.705 5.175 4.470 0.000 0.000 0.306 84 S C -0.147 174.561 174.600 0.180 0.000 1.115 84 S CA -0.524 57.822 58.200 0.243 0.000 0.985 84 S CB 1.938 65.319 63.200 0.302 0.000 1.133 84 S HN 0.680 nan 8.310 nan 0.000 0.541 85 T N -2.524 112.122 114.554 0.154 0.000 2.893 85 T HA 0.584 4.934 4.350 0.000 0.000 0.279 85 T C -2.364 172.362 174.700 0.043 0.000 0.991 85 T CA -1.790 60.348 62.100 0.063 0.000 0.950 85 T CB 0.240 69.103 68.868 -0.009 0.000 1.223 85 T HN 0.374 nan 8.240 nan 0.000 0.585 86 P HA 0.199 nan 4.420 nan 0.000 0.245 86 P C -0.006 177.244 177.300 -0.083 0.000 1.212 86 P CA 0.076 63.150 63.100 -0.044 0.000 0.774 86 P CB -0.068 31.601 31.700 -0.050 0.000 0.999 87 E N 1.931 122.037 120.200 -0.155 0.000 2.694 87 E HA -0.023 4.327 4.350 0.000 0.000 0.250 87 E C -2.048 174.447 176.600 -0.175 0.000 0.963 87 E CA -1.442 54.764 56.400 -0.324 0.000 0.949 87 E CB -0.464 28.746 29.700 -0.817 0.000 0.911 87 E HN 0.150 nan 8.360 nan 0.000 0.500 88 P HA 0.051 nan 4.420 nan 0.000 0.271 88 P C -0.447 176.962 177.300 0.182 0.000 1.218 88 P CA -0.207 62.896 63.100 0.006 0.000 0.780 88 P CB 0.460 32.145 31.700 -0.026 0.000 0.901 89 M N 2.006 121.740 119.600 0.223 0.000 2.241 89 M HA 0.437 4.917 4.480 0.000 0.000 0.335 89 M C -2.448 173.945 176.300 0.154 0.000 1.122 89 M CA -2.154 53.320 55.300 0.290 0.000 1.164 89 M CB -1.194 31.498 32.600 0.153 0.000 1.459 89 M HN 0.090 nan 8.290 nan 0.000 0.461 90 P HA 0.024 nan 4.420 nan 0.000 0.267 90 P C 0.977 178.298 177.300 0.035 0.000 1.201 90 P CA -0.265 62.881 63.100 0.075 0.000 0.775 90 P CB 0.389 32.120 31.700 0.051 0.000 0.854 91 M N 2.360 121.974 119.600 0.022 0.000 2.159 91 M HA -0.144 4.336 4.480 0.000 0.000 0.263 91 M C 1.519 177.821 176.300 0.004 0.000 1.063 91 M CA 2.506 57.811 55.300 0.008 0.000 1.110 91 M CB -1.036 31.567 32.600 0.006 0.000 1.374 91 M HN 0.410 nan 8.290 nan 0.000 0.411 92 S N 0.253 115.956 115.700 0.005 0.000 2.442 92 S HA -0.128 4.343 4.470 0.000 0.000 0.236 92 S C 1.410 176.008 174.600 -0.004 0.000 1.007 92 S CA 1.324 59.525 58.200 0.002 0.000 0.965 92 S CB -0.700 62.502 63.200 0.003 0.000 0.773 92 S HN 0.735 nan 8.310 nan 0.000 0.504 93 M N -0.978 118.617 119.600 -0.010 0.000 2.899 93 M HA -0.187 4.293 4.480 0.000 0.000 0.195 93 M C 0.343 176.619 176.300 -0.039 0.000 0.603 93 M CA 0.524 55.808 55.300 -0.026 0.000 0.712 93 M CB -2.302 30.286 32.600 -0.020 0.000 2.569 93 M HN 0.583 nan 8.290 nan 0.000 0.406 94 A N 0.151 122.954 122.820 -0.028 0.000 2.302 94 A HA 0.725 5.045 4.320 0.000 0.000 0.285 94 A C -2.119 175.433 177.584 -0.053 0.000 1.105 94 A CA -1.145 50.879 52.037 -0.022 0.000 0.816 94 A CB 0.119 19.115 19.000 -0.006 0.000 1.067 94 A HN 0.088 nan 8.150 nan 0.000 0.489 95 P HA 0.116 nan 4.420 nan 0.000 0.264 95 P C -0.797 176.449 177.300 -0.090 0.000 1.179 95 P CA 0.630 63.699 63.100 -0.052 0.000 0.763 95 P CB 0.188 31.913 31.700 0.043 0.000 0.806 96 I N 1.964 122.431 120.570 -0.172 0.000 2.428 96 I HA 0.421 4.591 4.170 0.000 0.000 0.296 96 I C 0.897 176.939 176.117 -0.126 0.000 0.985 96 I CA 0.031 61.217 61.300 -0.189 0.000 1.260 96 I CB 1.401 39.151 38.000 -0.416 0.000 1.389 96 I HN 0.362 nan 8.210 nan 0.000 0.484 97 T N 1.234 115.744 114.554 -0.074 0.000 2.883 97 T HA 0.753 5.103 4.350 0.000 0.000 0.296 97 T C 0.353 175.037 174.700 -0.028 0.000 1.117 97 T CA -0.203 61.870 62.100 -0.045 0.000 1.006 97 T CB 1.466 70.318 68.868 -0.026 0.000 1.191 97 T HN 1.113 nan 8.240 nan 0.000 0.508 98 G N 1.629 110.420 108.800 -0.016 0.000 2.627 98 G HA2 -0.305 3.655 3.960 0.000 0.000 0.312 98 G HA3 -0.305 3.655 3.960 0.000 0.000 0.312 98 G C 0.801 175.692 174.900 -0.015 0.000 1.299 98 G CA 0.729 45.825 45.100 -0.007 0.000 0.989 98 G HN 0.865 nan 8.290 nan 0.000 0.547 99 E N 1.294 121.487 120.200 -0.011 0.000 2.209 99 E HA -0.105 4.245 4.350 0.000 0.000 0.196 99 E C 2.324 178.917 176.600 -0.012 0.000 0.993 99 E CA 1.190 57.579 56.400 -0.019 0.000 0.819 99 E CB -0.381 29.314 29.700 -0.009 0.000 0.745 99 E HN 0.516 nan 8.360 nan 0.000 0.477 100 N N 0.638 119.344 118.700 0.010 0.000 2.520 100 N HA -0.079 4.661 4.740 0.000 0.000 0.185 100 N C 1.836 177.421 175.510 0.125 0.000 1.068 100 N CA 0.478 53.566 53.050 0.064 0.000 0.911 100 N CB -0.040 38.483 38.487 0.060 0.000 0.961 100 N HN 0.308 nan 8.380 nan 0.000 0.446 101 I N 0.643 121.219 120.570 0.010 0.000 2.406 101 I HA -0.162 4.008 4.170 0.000 0.000 0.249 101 I C 2.542 178.639 176.117 -0.032 0.000 1.122 101 I CA 0.395 61.673 61.300 -0.037 0.000 1.431 101 I CB -0.098 37.799 38.000 -0.171 0.000 1.087 101 I HN 0.007 nan 8.210 nan 0.000 0.424 102 R N 1.755 122.167 120.500 -0.146 0.000 2.134 102 R HA -0.207 4.133 4.340 0.000 0.000 0.248 102 R C -0.700 175.541 176.300 -0.098 0.000 1.143 102 R CA 2.179 58.164 56.100 -0.191 0.000 0.957 102 R CB -1.371 28.854 30.300 -0.124 0.000 0.867 102 R HN 0.211 nan 8.270 nan 0.000 0.441 103 P HA -0.087 nan 4.420 nan 0.000 0.225 103 P C 0.213 177.337 177.300 -0.294 0.000 1.148 103 P CA 1.139 64.115 63.100 -0.206 0.000 0.779 103 P CB 0.033 31.542 31.700 -0.319 0.000 0.780 104 F N -1.557 118.334 119.950 -0.098 0.000 2.754 104 F HA 0.108 4.635 4.527 -0.000 0.000 0.297 104 F C 1.142 176.909 175.800 -0.056 0.000 1.122 104 F CA 0.000 57.966 58.000 -0.057 0.000 1.400 104 F CB -0.118 38.837 39.000 -0.075 0.000 1.117 104 F HN -0.214 nan 8.300 nan 0.000 0.587 105 I N 0.388 120.975 120.570 0.028 0.000 2.325 105 I HA 0.107 4.277 4.170 0.000 0.000 0.291 105 I C 0.758 176.955 176.117 0.132 0.000 1.019 105 I CA -0.533 60.782 61.300 0.025 0.000 1.302 105 I CB 0.694 38.518 38.000 -0.292 0.000 1.401 105 I HN -0.130 nan 8.210 nan 0.000 0.485 106 S N 7.265 123.093 115.700 0.212 0.000 2.579 106 S HA 0.281 4.751 4.470 0.000 0.000 0.275 106 S C 0.262 175.001 174.600 0.232 0.000 1.345 106 S CA -0.340 57.981 58.200 0.202 0.000 1.031 106 S CB 0.577 63.913 63.200 0.228 0.000 0.892 106 S HN 0.460 nan 8.310 nan 0.000 0.529 107 R N 1.083 121.664 120.500 0.135 0.000 2.758 107 R HA 0.662 5.002 4.340 0.000 0.000 0.265 107 R C -0.288 176.083 176.300 0.119 0.000 1.016 107 R CA -0.534 55.603 56.100 0.062 0.000 1.040 107 R CB 0.847 31.111 30.300 -0.060 0.000 1.152 107 R HN 0.900 nan 8.270 nan 0.000 0.503 108 c N -1.869 116.777 118.600 0.077 0.000 3.236 108 c HA 0.969 5.539 4.570 0.000 0.000 0.312 108 c C -0.600 173.459 174.090 -0.052 0.000 1.374 108 c CA -1.224 55.082 56.329 -0.039 0.000 1.455 108 c CB 1.488 43.928 42.510 -0.117 0.000 1.834 108 c HN 0.826 nan 8.230 nan 0.000 0.460 109 A N 0.489 123.191 122.820 -0.197 0.000 2.398 109 A HA 0.779 5.099 4.320 0.000 0.000 0.301 109 A C -1.221 176.135 177.584 -0.379 0.000 1.041 109 A CA -0.395 51.450 52.037 -0.320 0.000 0.711 109 A CB 1.269 20.134 19.000 -0.225 0.000 1.240 109 A HN 1.315 nan 8.150 nan 0.000 0.420 110 V N 1.671 121.243 119.914 -0.570 0.000 2.370 110 V HA 0.470 4.590 4.120 0.000 0.000 0.283 110 V C -0.290 175.606 176.094 -0.331 0.000 1.023 110 V CA -0.335 61.678 62.300 -0.477 0.000 0.857 110 V CB 0.783 32.126 31.823 -0.800 0.000 0.985 110 V HN 1.047 nan 8.190 nan 0.000 0.443 111 c N 3.301 121.810 118.600 -0.151 0.000 2.779 111 c HA 0.550 5.120 4.570 0.000 0.000 0.314 111 c C -0.002 174.084 174.090 -0.005 0.000 1.231 111 c CA -1.164 55.120 56.329 -0.075 0.000 1.652 111 c CB 1.577 44.068 42.510 -0.033 0.000 2.198 111 c HN 0.801 nan 8.230 nan 0.000 0.483 112 E N 1.004 121.209 120.200 0.009 0.000 2.200 112 E HA 0.533 4.883 4.350 0.000 0.000 0.283 112 E C -0.338 176.299 176.600 0.062 0.000 1.015 112 E CA 0.063 56.485 56.400 0.036 0.000 0.819 112 E CB 1.456 31.167 29.700 0.018 0.000 1.081 112 E HN 0.797 nan 8.360 nan 0.000 0.397 113 A N 4.460 127.348 122.820 0.113 0.000 2.337 113 A HA 0.491 4.811 4.320 0.000 0.000 0.331 113 A C -1.976 175.735 177.584 0.211 0.000 1.137 113 A CA -1.357 50.765 52.037 0.140 0.000 0.807 113 A CB 0.986 20.073 19.000 0.146 0.000 1.250 113 A HN 0.452 nan 8.150 nan 0.000 0.468 114 P HA 0.254 nan 4.420 nan 0.000 0.251 114 P C 0.194 177.674 177.300 0.301 0.000 1.223 114 P CA 1.138 64.346 63.100 0.180 0.000 0.796 114 P CB 0.504 32.249 31.700 0.075 0.000 1.068 115 A N -0.706 122.243 122.820 0.215 0.000 2.588 115 A HA 0.662 4.982 4.320 0.000 0.000 0.290 115 A C -0.256 177.021 177.584 -0.511 0.000 1.136 115 A CA -0.723 51.224 52.037 -0.151 0.000 0.681 115 A CB 0.671 19.538 19.000 -0.221 0.000 1.282 115 A HN -0.213 nan 8.150 nan 0.000 0.421 116 M N 0.672 119.789 119.600 -0.805 0.000 2.232 116 M HA 0.383 4.863 4.480 0.000 0.000 0.321 116 M C -0.480 175.706 176.300 -0.191 0.000 1.101 116 M CA 0.207 55.160 55.300 -0.579 0.000 1.181 116 M CB 0.540 32.870 32.600 -0.450 0.000 1.432 116 M HN 0.401 nan 8.290 nan 0.000 0.457 117 V N 3.194 123.091 119.914 -0.029 0.000 2.876 117 V HA 0.672 4.792 4.120 0.000 0.000 0.312 117 V C -0.227 175.922 176.094 0.092 0.000 1.085 117 V CA -0.793 61.556 62.300 0.081 0.000 0.945 117 V CB 2.189 33.999 31.823 -0.021 0.000 1.017 117 V HN 1.008 nan 8.190 nan 0.000 0.428 118 M N 3.020 122.650 119.600 0.050 0.000 2.664 118 M HA 1.007 5.487 4.480 0.000 0.000 0.279 118 M C -1.297 174.880 176.300 -0.205 0.000 1.275 118 M CA -0.725 54.513 55.300 -0.103 0.000 0.829 118 M CB 2.428 34.881 32.600 -0.244 0.000 1.727 118 M HN 0.657 nan 8.290 nan 0.000 0.459 119 A N 1.446 124.145 122.820 -0.202 0.000 2.350 119 A HA 0.847 5.167 4.320 0.000 0.000 0.324 119 A C -0.737 176.649 177.584 -0.330 0.000 1.118 119 A CA -0.665 51.206 52.037 -0.276 0.000 0.783 119 A CB 1.513 20.399 19.000 -0.190 0.000 1.236 119 A HN 1.298 nan 8.150 nan 0.000 0.457 120 V N 0.004 119.663 119.914 -0.424 0.000 2.823 120 V HA 0.705 4.825 4.120 0.000 0.000 0.312 120 V C -0.723 175.087 176.094 -0.473 0.000 1.072 120 V CA -0.737 61.357 62.300 -0.343 0.000 0.937 120 V CB 1.681 33.346 31.823 -0.264 0.000 1.013 120 V HN 0.881 nan 8.190 nan 0.000 0.430 121 H N 2.486 121.527 119.070 -0.048 0.000 2.538 121 H HA 0.437 4.993 4.556 -0.000 0.000 0.353 121 H C 0.639 175.954 175.328 -0.022 0.000 1.109 121 H CA 0.135 56.176 56.048 -0.012 0.000 1.192 121 H CB 2.459 32.233 29.762 0.020 0.000 1.555 121 H HN 0.889 nan 8.280 nan 0.000 0.518 122 S N 1.616 117.365 115.700 0.083 0.000 2.439 122 S HA -0.086 4.384 4.470 0.000 0.000 0.224 122 S C 0.639 175.262 174.600 0.038 0.000 1.029 122 S CA 0.198 58.418 58.200 0.033 0.000 0.946 122 S CB 0.195 63.396 63.200 0.001 0.000 0.797 122 S HN 0.753 nan 8.310 nan 0.000 0.504 123 Q N 1.145 120.985 119.800 0.066 0.000 2.502 123 Q HA -0.142 4.198 4.340 0.000 0.000 0.273 123 Q C -0.042 175.964 176.000 0.009 0.000 1.127 123 Q CA 0.892 56.721 55.803 0.043 0.000 0.952 123 Q CB -2.505 26.245 28.738 0.021 0.000 1.333 123 Q HN 0.924 nan 8.270 nan 0.000 0.494 124 T N -3.881 110.676 114.554 0.006 0.000 2.731 124 T HA 0.641 4.991 4.350 0.000 0.000 0.300 124 T C 0.734 175.420 174.700 -0.023 0.000 1.283 124 T CA -0.453 61.633 62.100 -0.023 0.000 1.005 124 T CB 0.774 69.625 68.868 -0.027 0.000 1.420 124 T HN 0.339 nan 8.240 nan 0.000 0.503 125 I N -2.117 118.430 120.570 -0.039 0.000 3.428 125 I HA 0.270 4.441 4.170 0.000 0.000 0.286 125 I C 0.467 176.559 176.117 -0.042 0.000 1.287 125 I CA 0.020 61.297 61.300 -0.038 0.000 1.396 125 I CB -0.381 37.595 38.000 -0.040 0.000 1.062 125 I HN 0.314 nan 8.210 nan 0.000 0.471 126 Q N 1.588 121.366 119.800 -0.037 0.000 2.299 126 Q HA 0.432 4.772 4.340 0.000 0.000 0.246 126 Q C -0.340 175.634 176.000 -0.044 0.000 0.935 126 Q CA -0.420 55.361 55.803 -0.037 0.000 0.887 126 Q CB 1.351 30.071 28.738 -0.029 0.000 1.223 126 Q HN 0.204 nan 8.270 nan 0.000 0.439 127 I N 5.152 125.693 120.570 -0.048 0.000 2.471 127 I HA 0.168 4.338 4.170 0.000 0.000 0.286 127 I C -1.941 174.146 176.117 -0.050 0.000 1.079 127 I CA -2.153 59.114 61.300 -0.055 0.000 1.398 127 I CB 0.375 38.346 38.000 -0.049 0.000 1.403 127 I HN 0.469 nan 8.210 nan 0.000 0.530 128 P HA 0.171 nan 4.420 nan 0.000 0.276 128 P C -0.722 176.533 177.300 -0.076 0.000 1.230 128 P CA -0.489 62.572 63.100 -0.066 0.000 0.776 128 P CB 0.819 32.472 31.700 -0.079 0.000 0.888 129 Q N 1.023 120.784 119.800 -0.064 0.000 2.394 129 Q HA 0.196 4.536 4.340 0.000 0.000 0.248 129 Q C 0.062 176.010 176.000 -0.086 0.000 0.992 129 Q CA -0.275 55.493 55.803 -0.058 0.000 0.888 129 Q CB 0.472 29.186 28.738 -0.040 0.000 1.257 129 Q HN 0.505 nan 8.270 nan 0.000 0.462 130 c N 2.595 121.153 118.600 -0.070 0.000 2.657 130 c HA 0.246 4.816 4.570 0.000 0.000 0.404 130 c C -1.702 172.330 174.090 -0.096 0.000 1.291 130 c CA -0.947 55.326 56.329 -0.093 0.000 2.218 130 c CB -0.602 41.908 42.510 0.000 0.000 2.687 130 c HN 0.659 nan 8.230 nan 0.000 0.634 131 P HA 0.140 nan 4.420 nan 0.000 0.272 131 P C -0.395 176.954 177.300 0.081 0.000 1.230 131 P CA 0.071 63.063 63.100 -0.181 0.000 0.788 131 P CB 0.212 31.600 31.700 -0.519 0.000 0.949 132 T N 1.767 116.380 114.554 0.098 0.000 2.831 132 T HA 0.301 4.651 4.350 0.000 0.000 0.291 132 T C 1.351 176.200 174.700 0.249 0.000 0.981 132 T CA 1.427 63.609 62.100 0.137 0.000 1.174 132 T CB -0.591 68.326 68.868 0.082 0.000 0.929 132 T HN 0.831 nan 8.240 nan 0.000 0.532 133 G N 2.350 111.259 108.800 0.181 0.000 2.176 133 G HA2 -0.186 3.774 3.960 0.000 0.000 0.232 133 G HA3 -0.186 3.774 3.960 0.000 0.000 0.232 133 G C -0.251 174.668 174.900 0.032 0.000 0.986 133 G CA -0.665 44.490 45.100 0.092 0.000 0.643 133 G HN 0.637 nan 8.290 nan 0.000 0.522 134 W N 1.254 122.527 121.300 -0.045 0.000 2.551 134 W HA 0.774 5.434 4.660 -0.000 0.000 0.330 134 W C 0.297 176.783 176.519 -0.054 0.000 1.063 134 W CA -0.615 56.696 57.345 -0.058 0.000 1.222 134 W CB 1.764 31.180 29.460 -0.074 0.000 1.349 134 W HN 0.108 nan 8.180 nan 0.000 0.536 135 S N 1.038 116.822 115.700 0.141 0.000 2.549 135 S HA 0.400 4.870 4.470 0.000 0.000 0.297 135 S C -0.225 174.410 174.600 0.060 0.000 1.115 135 S CA -0.764 57.480 58.200 0.073 0.000 1.059 135 S CB 1.616 64.833 63.200 0.028 0.000 1.046 135 S HN 0.376 nan 8.310 nan 0.000 0.506 136 S N 1.984 117.705 115.700 0.035 0.000 2.549 136 S HA 0.299 4.769 4.470 0.000 0.000 0.279 136 S C 0.779 175.389 174.600 0.017 0.000 1.321 136 S CA -0.539 57.666 58.200 0.007 0.000 1.054 136 S CB -0.110 63.099 63.200 0.014 0.000 0.899 136 S HN 0.649 nan 8.310 nan 0.000 0.497 137 L N 3.070 124.275 121.223 -0.030 0.000 2.445 137 L HA 0.425 4.765 4.340 0.000 0.000 0.207 137 L C 0.081 177.102 176.870 0.252 0.000 1.053 137 L CA -0.090 54.781 54.840 0.052 0.000 0.841 137 L CB 0.120 42.124 42.059 -0.092 0.000 1.074 137 L HN 0.883 nan 8.230 nan 0.000 0.479 138 W N 0.458 121.780 121.300 0.038 0.000 2.986 138 W HA 0.540 5.201 4.660 0.000 0.000 0.345 138 W C -1.742 174.791 176.519 0.023 0.000 1.191 138 W CA -1.772 55.596 57.345 0.037 0.000 1.170 138 W CB -0.055 29.438 29.460 0.056 0.000 1.438 138 W HN -0.052 nan 8.180 nan 0.000 0.567 139 I N 0.622 121.426 120.570 0.390 0.000 2.957 139 I HA 1.107 5.277 4.170 0.000 0.000 0.310 139 I C 0.188 176.488 176.117 0.306 0.000 1.063 139 I CA -0.729 60.701 61.300 0.216 0.000 1.033 139 I CB 1.940 39.984 38.000 0.074 0.000 1.230 139 I HN 1.101 nan 8.210 nan 0.000 0.447 140 G N 1.648 110.532 108.800 0.139 0.000 2.450 140 G HA2 0.440 4.400 3.960 0.000 0.000 0.273 140 G HA3 0.440 4.400 3.960 0.000 0.000 0.273 140 G C -2.282 172.552 174.900 -0.111 0.000 1.221 140 G CA -0.641 44.550 45.100 0.150 0.000 0.900 140 G HN 0.584 nan 8.290 nan 0.000 0.483 141 Y N 0.519 121.046 120.300 0.378 0.000 2.429 141 Y HA 0.596 5.146 4.550 0.000 0.000 0.342 141 Y C 0.535 176.831 175.900 0.660 0.000 1.004 141 Y CA -0.749 57.621 58.100 0.450 0.000 1.075 141 Y CB 2.456 41.157 38.460 0.402 0.000 1.214 141 Y HN 0.301 nan 8.280 nan 0.000 0.455 142 S N 3.819 119.967 115.700 0.745 0.000 2.465 142 S HA 0.081 4.551 4.470 0.000 0.000 0.307 142 S C -0.805 174.232 174.600 0.728 0.000 1.187 142 S CA -0.136 58.464 58.200 0.666 0.000 1.141 142 S CB -0.758 62.698 63.200 0.427 0.000 1.108 142 S HN 0.404 nan 8.310 nan 0.000 0.525 143 F N 4.949 125.082 119.950 0.305 0.000 2.391 143 F HA 0.410 4.937 4.527 -0.000 0.000 0.359 143 F C 0.600 176.325 175.800 -0.125 0.000 1.122 143 F CA -1.054 56.842 58.000 -0.173 0.000 1.120 143 F CB 0.476 39.317 39.000 -0.266 0.000 1.142 143 F HN 0.299 nan 8.300 nan 0.000 0.483 144 V N 5.942 125.640 119.914 -0.360 0.000 2.521 144 V HA 0.126 4.246 4.120 0.000 0.000 0.239 144 V C 0.606 176.355 176.094 -0.574 0.000 1.053 144 V CA 1.393 63.469 62.300 -0.372 0.000 1.073 144 V CB -0.449 31.270 31.823 -0.174 0.000 0.746 144 V HN 0.779 nan 8.190 nan 0.000 0.476 145 M N -0.267 118.977 119.600 -0.593 0.000 3.331 145 M HA 0.617 5.097 4.480 0.000 0.000 0.281 145 M C -1.468 174.640 176.300 -0.320 0.000 1.338 145 M CA -0.790 54.122 55.300 -0.646 0.000 0.827 145 M CB 2.360 34.591 32.600 -0.615 0.000 1.674 145 M HN 0.312 nan 8.290 nan 0.000 0.477 146 H N -1.396 117.555 119.070 -0.199 0.000 3.003 146 H HA 0.751 5.307 4.556 0.000 0.000 0.327 146 H C -2.027 173.300 175.328 -0.002 0.000 1.353 146 H CA -0.365 55.762 56.048 0.132 0.000 1.142 146 H CB 1.722 31.514 29.762 0.050 0.000 1.864 146 H HN 1.006 nan 8.280 nan 0.000 0.529 147 T N -1.535 113.262 114.554 0.405 0.000 2.900 147 T HA 0.604 4.954 4.350 0.000 0.000 0.303 147 T C -0.408 174.529 174.700 0.395 0.000 1.142 147 T CA -0.289 61.957 62.100 0.244 0.000 1.007 147 T CB 2.722 71.744 68.868 0.257 0.000 1.156 147 T HN 0.692 nan 8.240 nan 0.000 0.490 148 S N 0.174 116.034 115.700 0.266 0.000 4.174 148 S HA 0.762 5.232 4.470 0.000 0.000 0.210 148 S C 0.026 174.734 174.600 0.180 0.000 1.163 148 S CA 0.071 58.462 58.200 0.318 0.000 1.560 148 S CB -0.127 63.368 63.200 0.491 0.000 1.473 148 S HN 1.447 nan 8.310 nan 0.000 0.742 149 A N 0.474 123.376 122.820 0.138 0.000 2.567 149 A HA 0.450 4.770 4.320 0.000 0.000 0.240 149 A C 1.357 178.916 177.584 -0.041 0.000 1.053 149 A CA 0.855 52.876 52.037 -0.026 0.000 0.755 149 A CB -1.445 17.345 19.000 -0.349 0.000 0.978 149 A HN 2.033 nan 8.150 nan 0.000 0.507 150 G N 1.161 109.967 108.800 0.009 0.000 2.187 150 G HA2 0.079 4.039 3.960 0.000 0.000 0.261 150 G HA3 0.079 4.039 3.960 0.000 0.000 0.261 150 G C 1.136 176.055 174.900 0.032 0.000 1.000 150 G CA 1.218 46.332 45.100 0.022 0.000 0.718 150 G HN 2.713 nan 8.290 nan 0.000 0.519 151 A N -2.238 120.618 122.820 0.061 0.000 2.861 151 A HA -0.179 4.141 4.320 0.000 0.000 0.261 151 A C 0.774 178.368 177.584 0.016 0.000 1.351 151 A CA 2.381 54.465 52.037 0.079 0.000 0.904 151 A CB -1.232 17.815 19.000 0.079 0.000 1.076 151 A HN 0.976 nan 8.150 nan 0.000 0.729 152 E N -0.732 119.464 120.200 -0.007 0.000 2.318 152 E HA 0.656 5.006 4.350 0.000 0.000 0.265 152 E C 0.767 177.278 176.600 -0.148 0.000 1.069 152 E CA 0.796 57.159 56.400 -0.062 0.000 0.893 152 E CB 1.474 31.163 29.700 -0.018 0.000 1.076 152 E HN 1.185 nan 8.360 nan 0.000 0.414 153 G N -0.221 108.372 108.800 -0.345 0.000 2.390 153 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 153 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 153 G C -1.056 173.306 174.900 -0.896 0.000 1.240 153 G CA 0.158 44.778 45.100 -0.801 0.000 0.881 153 G HN 0.672 nan 8.290 nan 0.000 0.482 154 S N -2.357 112.621 115.700 -1.204 0.000 2.724 154 S HA 0.931 5.401 4.470 0.000 0.000 0.278 154 S C -0.137 173.833 174.600 -1.050 0.000 1.190 154 S CA 0.284 57.957 58.200 -0.877 0.000 0.860 154 S CB 1.361 64.181 63.200 -0.634 0.000 1.206 154 S HN 2.378 nan 8.310 nan 0.000 0.507 155 G N -0.562 107.852 108.800 -0.642 0.000 2.749 155 G HA2 0.636 4.596 3.960 0.000 0.000 0.300 155 G HA3 0.636 4.596 3.960 0.000 0.000 0.300 155 G C -2.085 172.598 174.900 -0.362 0.000 1.352 155 G CA -0.697 44.057 45.100 -0.577 0.000 0.789 155 G HN 0.601 nan 8.290 nan 0.000 0.509 156 Q N -0.630 118.968 119.800 -0.336 0.000 2.297 156 Q HA 0.673 5.013 4.340 0.000 0.000 0.268 156 Q C -0.257 175.666 176.000 -0.129 0.000 1.045 156 Q CA -0.916 54.777 55.803 -0.183 0.000 0.861 156 Q CB 2.083 30.737 28.738 -0.140 0.000 1.344 156 Q HN 0.808 nan 8.270 nan 0.000 0.452 157 A N 2.184 124.971 122.820 -0.056 0.000 2.354 157 A HA 0.285 4.605 4.320 0.000 0.000 0.281 157 A C 0.897 178.486 177.584 0.009 0.000 1.174 157 A CA -0.291 51.726 52.037 -0.034 0.000 0.828 157 A CB -0.131 18.864 19.000 -0.009 0.000 1.099 157 A HN 0.809 nan 8.150 nan 0.000 0.516 158 L N 2.080 123.299 121.223 -0.006 0.000 2.450 158 L HA -0.164 4.176 4.340 0.000 0.000 0.224 158 L C 2.395 179.367 176.870 0.171 0.000 1.149 158 L CA 1.198 56.075 54.840 0.062 0.000 0.816 158 L CB -0.230 41.791 42.059 -0.064 0.000 0.932 158 L HN 0.838 nan 8.230 nan 0.000 0.449 159 A N -1.467 121.394 122.820 0.069 0.000 2.238 159 A HA 0.065 4.385 4.320 0.000 0.000 0.210 159 A C 1.270 178.865 177.584 0.019 0.000 1.179 159 A CA 0.164 52.217 52.037 0.026 0.000 0.827 159 A CB 0.055 19.052 19.000 -0.005 0.000 0.856 159 A HN 0.272 nan 8.150 nan 0.000 0.488 160 S N -0.418 115.316 115.700 0.057 0.000 2.616 160 S HA 0.435 4.905 4.470 0.000 0.000 0.277 160 S C -1.955 172.702 174.600 0.095 0.000 1.234 160 S CA -1.373 56.866 58.200 0.065 0.000 1.028 160 S CB 1.151 64.399 63.200 0.079 0.000 0.988 160 S HN 0.034 nan 8.310 nan 0.000 0.522 161 P HA 0.070 nan 4.420 nan 0.000 0.225 161 P C 1.330 178.834 177.300 0.340 0.000 1.148 161 P CA 0.836 64.016 63.100 0.134 0.000 0.779 161 P CB -0.181 31.577 31.700 0.097 0.000 0.780 162 G N 0.078 109.052 108.800 0.289 0.000 2.498 162 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 162 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 162 G C 1.381 176.476 174.900 0.325 0.000 1.119 162 G CA 0.915 46.204 45.100 0.315 0.000 0.766 162 G HN 0.413 nan 8.290 nan 0.000 0.552 163 S N -1.957 113.920 115.700 0.294 0.000 2.631 163 S HA 0.169 4.639 4.470 0.000 0.000 0.217 163 S C 0.598 175.499 174.600 0.501 0.000 0.958 163 S CA -0.240 58.158 58.200 0.329 0.000 0.920 163 S CB -0.182 63.178 63.200 0.267 0.000 0.776 163 S HN 0.157 nan 8.310 nan 0.000 0.517 164 c N 2.492 121.380 118.600 0.481 0.000 2.647 164 c HA 0.560 5.130 4.570 0.000 0.000 0.273 164 c C -0.220 174.232 174.090 0.602 0.000 1.088 164 c CA -1.092 55.546 56.329 0.515 0.000 1.529 164 c CB -1.313 41.399 42.510 0.337 0.000 1.810 164 c HN 0.630 nan 8.230 nan 0.000 0.422 165 L N 4.762 126.325 121.223 0.565 0.000 2.331 165 L HA 0.273 4.613 4.340 0.000 0.000 0.278 165 L C 1.381 178.517 176.870 0.443 0.000 1.106 165 L CA 0.177 55.281 54.840 0.440 0.000 0.824 165 L CB 1.154 43.424 42.059 0.352 0.000 1.142 165 L HN 0.669 nan 8.230 nan 0.000 0.443 166 E N 1.564 121.910 120.200 0.244 0.000 2.268 166 E HA -0.112 4.238 4.350 0.000 0.000 0.195 166 E C 0.186 176.959 176.600 0.289 0.000 0.995 166 E CA 0.781 57.304 56.400 0.205 0.000 0.836 166 E CB 0.310 29.977 29.700 -0.055 0.000 0.763 166 E HN 0.479 nan 8.360 nan 0.000 0.491 167 E N 0.339 120.676 120.200 0.228 0.000 2.218 167 E HA 0.142 4.492 4.350 0.000 0.000 0.263 167 E C -1.371 175.259 176.600 0.050 0.000 0.879 167 E CA -0.600 55.887 56.400 0.146 0.000 0.762 167 E CB 0.869 30.605 29.700 0.060 0.000 1.166 167 E HN -0.081 nan 8.360 nan 0.000 0.415 168 F N 5.020 124.745 119.950 -0.374 0.000 2.495 168 F HA 0.303 4.830 4.527 0.000 0.000 0.365 168 F C -0.499 175.091 175.800 -0.350 0.000 1.090 168 F CA 0.086 57.703 58.000 -0.637 0.000 1.235 168 F CB 0.428 38.611 39.000 -1.362 0.000 1.119 168 F HN 0.333 nan 8.300 nan 0.000 0.562 169 R N 4.346 124.174 120.500 -1.120 0.000 2.564 169 R HA 0.183 4.523 4.340 0.000 0.000 0.284 169 R C 0.437 176.248 176.300 -0.814 0.000 1.031 169 R CA -0.601 55.076 56.100 -0.705 0.000 0.904 169 R CB 1.651 31.794 30.300 -0.261 0.000 1.199 169 R HN 0.736 nan 8.270 nan 0.000 0.443 170 S N 1.255 116.614 115.700 -0.568 0.000 2.382 170 S HA -0.084 4.386 4.470 0.000 0.000 0.228 170 S C 0.867 175.421 174.600 -0.076 0.000 1.027 170 S CA 1.577 59.634 58.200 -0.239 0.000 0.991 170 S CB 0.174 63.330 63.200 -0.073 0.000 0.823 170 S HN 0.685 nan 8.310 nan 0.000 0.469 171 A N 1.756 124.495 122.820 -0.135 0.000 2.709 171 A HA 0.507 4.827 4.320 0.000 0.000 0.332 171 A C -1.951 175.601 177.584 -0.053 0.000 1.241 171 A CA -1.243 50.721 52.037 -0.121 0.000 0.782 171 A CB 0.739 19.638 19.000 -0.169 0.000 1.109 171 A HN 0.163 nan 8.150 nan 0.000 0.472 172 P HA 0.098 nan 4.420 nan 0.000 0.245 172 P C -0.208 177.229 177.300 0.229 0.000 1.212 172 P CA 0.588 63.724 63.100 0.060 0.000 0.774 172 P CB -0.340 31.316 31.700 -0.073 0.000 0.999 173 F N -1.522 118.534 119.950 0.176 0.000 2.643 173 F HA 0.694 5.221 4.527 0.000 0.000 0.314 173 F C -1.095 174.776 175.800 0.118 0.000 1.096 173 F CA -2.129 55.972 58.000 0.168 0.000 0.953 173 F CB 0.889 39.970 39.000 0.135 0.000 1.345 173 F HN -0.332 nan 8.300 nan 0.000 0.468 174 I N 1.166 121.844 120.570 0.180 0.000 2.603 174 I HA 0.394 4.564 4.170 0.000 0.000 0.300 174 I C -1.078 175.141 176.117 0.169 0.000 1.017 174 I CA -0.682 60.492 61.300 -0.210 0.000 1.098 174 I CB 1.968 39.706 38.000 -0.437 0.000 1.279 174 I HN 0.926 nan 8.210 nan 0.000 0.437 175 E N 6.321 126.557 120.200 0.059 0.000 2.156 175 E HA 0.406 4.756 4.350 0.000 0.000 0.279 175 E C -1.692 174.760 176.600 -0.248 0.000 0.965 175 E CA -0.591 55.811 56.400 0.003 0.000 0.789 175 E CB 1.222 31.131 29.700 0.348 0.000 1.098 175 E HN 0.641 nan 8.360 nan 0.000 0.397 176 c N 3.304 121.680 118.600 -0.374 0.000 2.667 176 c HA 0.581 5.151 4.570 0.000 0.000 0.323 176 c C -0.623 173.162 174.090 -0.509 0.000 1.214 176 c CA -0.660 55.417 56.329 -0.420 0.000 1.721 176 c CB 0.804 43.275 42.510 -0.065 0.000 2.275 176 c HN 0.865 nan 8.230 nan 0.000 0.491 177 H N -0.736 118.266 119.070 -0.113 0.000 2.771 177 H HA 0.450 5.006 4.556 -0.000 0.000 0.367 177 H C 1.095 176.286 175.328 -0.229 0.000 1.172 177 H CA -0.220 55.686 56.048 -0.237 0.000 1.186 177 H CB 1.054 30.664 29.762 -0.253 0.000 1.790 177 H HN 0.770 nan 8.280 nan 0.000 0.556 178 G N 0.188 108.891 108.800 -0.163 0.000 2.448 178 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 178 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 178 G C 1.509 176.278 174.900 -0.220 0.000 1.127 178 G CA 0.416 45.360 45.100 -0.260 0.000 0.766 178 G HN 0.567 nan 8.290 nan 0.000 0.552 179 R N -0.140 120.279 120.500 -0.135 0.000 2.193 179 R HA 0.082 4.422 4.340 0.000 0.000 0.229 179 R C 1.886 178.141 176.300 -0.076 0.000 1.110 179 R CA 0.969 57.006 56.100 -0.104 0.000 0.988 179 R CB -0.145 30.113 30.300 -0.070 0.000 0.871 179 R HN 0.437 nan 8.270 nan 0.000 0.458 180 G N -0.295 108.466 108.800 -0.065 0.000 2.184 180 G HA2 -0.235 3.725 3.960 0.000 0.000 0.206 180 G HA3 -0.235 3.725 3.960 0.000 0.000 0.206 180 G C 0.100 174.982 174.900 -0.031 0.000 0.995 180 G CA 0.202 45.271 45.100 -0.052 0.000 0.651 180 G HN 0.439 nan 8.290 nan 0.000 0.511 181 T N -1.350 113.204 114.554 -0.000 0.000 2.907 181 T HA 0.682 5.032 4.350 0.000 0.000 0.284 181 T C 0.105 174.728 174.700 -0.128 0.000 1.004 181 T CA -0.224 61.883 62.100 0.011 0.000 1.063 181 T CB 2.572 71.540 68.868 0.168 0.000 0.992 181 T HN 0.704 nan 8.240 nan 0.000 0.483 182 c N 2.511 121.011 118.600 -0.165 0.000 2.898 182 c HA 0.942 5.512 4.570 0.000 0.000 0.304 182 c C -0.174 173.746 174.090 -0.285 0.000 1.237 182 c CA -0.646 55.523 56.329 -0.266 0.000 1.529 182 c CB 1.733 44.093 42.510 -0.251 0.000 2.021 182 c HN 1.123 nan 8.230 nan 0.000 0.474 183 N N -0.720 117.782 118.700 -0.330 0.000 3.348 183 N HA 0.342 5.082 4.740 0.000 0.000 0.233 183 N C -2.225 172.951 175.510 -0.557 0.000 1.440 183 N CA -0.584 52.177 53.050 -0.481 0.000 0.887 183 N CB 0.687 38.828 38.487 -0.578 0.000 1.410 183 N HN 0.630 nan 8.380 nan 0.000 0.502 184 Y N 0.953 120.969 120.300 -0.474 0.000 2.330 184 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 184 Y C -0.445 175.169 175.900 -0.476 0.000 1.036 184 Y CA -0.161 57.747 58.100 -0.319 0.000 1.125 184 Y CB 0.924 39.256 38.460 -0.214 0.000 1.194 184 Y HN 0.328 nan 8.280 nan 0.000 0.469 185 Y N 0.167 120.546 120.300 0.132 0.000 2.468 185 Y HA 0.470 5.019 4.550 -0.000 0.000 0.342 185 Y C 1.014 176.928 175.900 0.023 0.000 1.021 185 Y CA -0.845 57.308 58.100 0.088 0.000 1.079 185 Y CB 1.867 40.399 38.460 0.119 0.000 1.226 185 Y HN 0.722 nan 8.280 nan 0.000 0.460 186 A N 1.522 124.433 122.820 0.151 0.000 2.024 186 A HA -0.249 4.071 4.320 0.000 0.000 0.220 186 A C 1.731 179.266 177.584 -0.083 0.000 1.164 186 A CA 2.114 54.165 52.037 0.024 0.000 0.643 186 A CB -0.677 18.347 19.000 0.040 0.000 0.806 186 A HN 0.855 nan 8.150 nan 0.000 0.451 187 N N 0.379 119.063 118.700 -0.026 0.000 2.461 187 N HA 0.228 4.968 4.740 0.000 0.000 0.188 187 N C 0.418 175.770 175.510 -0.263 0.000 1.134 187 N CA 0.695 53.657 53.050 -0.148 0.000 0.878 187 N CB -0.577 37.921 38.487 0.019 0.000 0.972 187 N HN 0.362 nan 8.380 nan 0.000 0.456 188 A N 0.322 123.059 122.820 -0.139 0.000 2.440 188 A HA 0.444 4.764 4.320 0.000 0.000 0.251 188 A C -1.077 176.393 177.584 -0.191 0.000 1.089 188 A CA -0.215 51.817 52.037 -0.009 0.000 0.779 188 A CB -0.051 18.962 19.000 0.023 0.000 1.022 188 A HN 0.348 nan 8.150 nan 0.000 0.492 189 Y N 0.730 121.192 120.300 0.269 0.000 2.462 189 Y HA 0.486 5.036 4.550 0.000 0.000 0.346 189 Y C 0.545 176.608 175.900 0.270 0.000 0.976 189 Y CA -0.477 57.707 58.100 0.140 0.000 1.044 189 Y CB 2.564 41.022 38.460 -0.003 0.000 1.230 189 Y HN 0.776 nan 8.280 nan 0.000 0.455 190 S N 2.016 117.924 115.700 0.347 0.000 2.482 190 S HA 0.724 5.194 4.470 0.000 0.000 0.303 190 S C -1.284 173.402 174.600 0.143 0.000 1.091 190 S CA -0.713 57.747 58.200 0.432 0.000 1.057 190 S CB 0.811 64.322 63.200 0.518 0.000 1.031 190 S HN 0.423 nan 8.310 nan 0.000 0.485 191 F N 1.633 121.637 119.950 0.090 0.000 2.458 191 F HA 0.676 5.203 4.527 0.000 0.000 0.336 191 F C -0.646 175.093 175.800 -0.103 0.000 1.114 191 F CA -0.618 57.420 58.000 0.064 0.000 0.987 191 F CB 1.373 40.352 39.000 -0.035 0.000 1.130 191 F HN 0.623 nan 8.300 nan 0.000 0.458 192 W N 3.278 124.805 121.300 0.379 0.000 2.882 192 W HA 0.655 5.315 4.660 -0.000 0.000 0.345 192 W C -1.135 175.517 176.519 0.222 0.000 1.125 192 W CA -0.970 56.584 57.345 0.348 0.000 1.167 192 W CB 0.832 30.539 29.460 0.412 0.000 1.431 192 W HN 0.172 nan 8.180 nan 0.000 0.543 193 L N 2.825 124.277 121.223 0.382 0.000 2.453 193 L HA 0.411 4.751 4.340 0.000 0.000 0.272 193 L C 0.745 177.758 176.870 0.238 0.000 1.182 193 L CA -0.317 54.648 54.840 0.208 0.000 0.858 193 L CB 0.152 42.264 42.059 0.087 0.000 1.120 193 L HN 0.622 nan 8.230 nan 0.000 0.474 194 A N 2.176 125.096 122.820 0.167 0.000 2.264 194 A HA 0.580 4.900 4.320 0.000 0.000 0.304 194 A C 0.157 177.786 177.584 0.075 0.000 1.100 194 A CA -0.457 51.668 52.037 0.147 0.000 0.839 194 A CB 0.745 19.831 19.000 0.144 0.000 1.121 194 A HN 0.722 nan 8.150 nan 0.000 0.496 195 T N -0.621 113.946 114.554 0.021 0.000 2.897 195 T HA 0.637 4.987 4.350 0.000 0.000 0.294 195 T C -0.211 174.450 174.700 -0.065 0.000 1.004 195 T CA -0.093 61.978 62.100 -0.048 0.000 1.106 195 T CB 0.133 68.918 68.868 -0.137 0.000 0.949 195 T HN 0.394 nan 8.240 nan 0.000 0.520 196 I N 1.403 121.941 120.570 -0.055 0.000 2.686 196 I HA 0.329 4.499 4.170 0.000 0.000 0.295 196 I C -0.359 175.725 176.117 -0.054 0.000 1.114 196 I CA -1.142 60.125 61.300 -0.056 0.000 1.038 196 I CB 2.401 40.369 38.000 -0.054 0.000 1.238 196 I HN 0.552 nan 8.210 nan 0.000 0.420 197 E N 4.276 124.445 120.200 -0.051 0.000 2.200 197 E HA 0.200 4.550 4.350 0.000 0.000 0.283 197 E C 0.638 177.222 176.600 -0.027 0.000 1.015 197 E CA -0.455 55.923 56.400 -0.037 0.000 0.819 197 E CB 1.685 31.367 29.700 -0.030 0.000 1.081 197 E HN 0.413 nan 8.360 nan 0.000 0.397 198 R N 2.195 122.686 120.500 -0.016 0.000 2.153 198 R HA -0.212 4.128 4.340 0.000 0.000 0.252 198 R C 1.925 178.237 176.300 0.020 0.000 1.158 198 R CA 2.346 58.445 56.100 -0.001 0.000 0.975 198 R CB -0.342 29.962 30.300 0.007 0.000 0.871 198 R HN 0.530 nan 8.270 nan 0.000 0.450 199 S N -0.648 115.063 115.700 0.018 0.000 2.489 199 S HA 0.005 4.475 4.470 0.000 0.000 0.228 199 S C 0.707 175.330 174.600 0.038 0.000 0.995 199 S CA 0.614 58.834 58.200 0.033 0.000 0.934 199 S CB 0.099 63.312 63.200 0.022 0.000 0.771 199 S HN 0.293 nan 8.310 nan 0.000 0.522 200 E N 0.636 120.843 120.200 0.013 0.000 2.548 200 E HA 0.326 4.676 4.350 0.000 0.000 0.206 200 E C 1.133 177.710 176.600 -0.039 0.000 1.005 200 E CA -0.122 56.280 56.400 0.004 0.000 0.951 200 E CB -0.236 29.460 29.700 -0.006 0.000 1.035 200 E HN 0.572 nan 8.360 nan 0.000 0.470 201 M N -0.381 119.174 119.600 -0.075 0.000 2.080 201 M HA -0.092 4.388 4.480 0.000 0.000 0.260 201 M C 0.667 176.684 176.300 -0.470 0.000 1.068 201 M CA 1.695 56.823 55.300 -0.287 0.000 1.109 201 M CB -0.262 32.120 32.600 -0.363 0.000 1.342 201 M HN 0.019 nan 8.290 nan 0.000 0.405 202 F N 0.793 120.745 119.950 0.002 0.000 2.986 202 F HA 0.310 4.837 4.527 0.000 0.000 0.297 202 F C 0.201 176.003 175.800 0.003 0.000 1.210 202 F CA -0.205 57.796 58.000 0.002 0.000 1.346 202 F CB -0.092 38.908 39.000 -0.000 0.000 1.007 202 F HN -0.132 nan 8.300 nan 0.000 0.512 203 K N 0.452 120.893 120.400 0.068 0.000 2.328 203 K HA 0.305 4.625 4.320 0.000 0.000 0.246 203 K C -0.322 176.293 176.600 0.026 0.000 0.955 203 K CA -1.282 55.038 56.287 0.056 0.000 0.817 203 K CB 2.501 35.026 32.500 0.041 0.000 1.208 203 K HN -0.042 nan 8.250 nan 0.000 0.432 204 K N 2.803 123.221 120.400 0.030 0.000 2.491 204 K HA 0.043 4.363 4.320 0.000 0.000 0.279 204 K C -2.233 174.376 176.600 0.014 0.000 1.026 204 K CA -0.883 55.416 56.287 0.021 0.000 1.070 204 K CB 0.141 32.654 32.500 0.022 0.000 0.887 204 K HN 0.176 nan 8.250 nan 0.000 0.481 205 P HA 0.002 nan 4.420 nan 0.000 0.266 205 P C -1.106 176.209 177.300 0.025 0.000 1.195 205 P CA -0.031 63.078 63.100 0.015 0.000 0.768 205 P CB 0.721 32.430 31.700 0.014 0.000 0.838 206 T N 4.481 119.057 114.554 0.037 0.000 2.727 206 T HA 0.318 4.668 4.350 0.000 0.000 0.298 206 T C -1.999 172.723 174.700 0.037 0.000 0.942 206 T CA -1.031 61.092 62.100 0.038 0.000 0.997 206 T CB -0.216 68.681 68.868 0.048 0.000 0.917 206 T HN 0.294 nan 8.240 nan 0.000 0.487 207 P HA 0.311 nan 4.420 nan 0.000 0.266 207 P C -0.621 176.668 177.300 -0.019 0.000 1.195 207 P CA -0.148 62.953 63.100 0.003 0.000 0.768 207 P CB 0.531 32.231 31.700 0.001 0.000 0.838 208 S N 0.687 116.352 115.700 -0.057 0.000 2.533 208 S HA 0.553 5.023 4.470 0.000 0.000 0.271 208 S C -1.238 173.285 174.600 -0.128 0.000 1.143 208 S CA -0.546 57.582 58.200 -0.119 0.000 0.891 208 S CB 1.027 64.072 63.200 -0.258 0.000 1.105 208 S HN 0.309 nan 8.310 nan 0.000 0.468 209 T N 4.947 119.438 114.554 -0.105 0.000 2.833 209 T HA 0.496 4.846 4.350 0.000 0.000 0.297 209 T C -0.770 173.877 174.700 -0.089 0.000 1.015 209 T CA -0.371 61.682 62.100 -0.078 0.000 0.963 209 T CB 0.377 69.222 68.868 -0.040 0.000 0.955 209 T HN 0.510 nan 8.240 nan 0.000 0.449 210 L N 3.426 124.589 121.223 -0.100 0.000 2.295 210 L HA 0.590 4.930 4.340 0.000 0.000 0.285 210 L C 0.397 177.237 176.870 -0.050 0.000 1.035 210 L CA -0.911 53.875 54.840 -0.091 0.000 0.806 210 L CB 1.293 43.275 42.059 -0.128 0.000 1.214 210 L HN 0.341 nan 8.230 nan 0.000 0.426 211 K N 1.429 121.804 120.400 -0.041 0.000 2.211 211 K HA 0.698 5.018 4.320 0.000 0.000 0.237 211 K C -0.206 176.377 176.600 -0.029 0.000 1.002 211 K CA -0.926 55.345 56.287 -0.026 0.000 0.885 211 K CB 1.593 34.081 32.500 -0.021 0.000 1.136 211 K HN 0.665 nan 8.250 nan 0.000 0.448 212 A N 0.477 123.284 122.820 -0.022 0.000 2.598 212 A HA 0.277 4.597 4.320 0.000 0.000 0.239 212 A C 1.115 178.680 177.584 -0.032 0.000 1.032 212 A CA 1.353 53.376 52.037 -0.024 0.000 0.760 212 A CB -1.154 17.834 19.000 -0.020 0.000 0.946 212 A HN 0.933 nan 8.150 nan 0.000 0.512 213 G N 1.725 110.500 108.800 -0.042 0.000 2.176 213 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 213 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 213 G C 0.238 175.109 174.900 -0.048 0.000 0.986 213 G CA 0.704 45.779 45.100 -0.041 0.000 0.643 213 G HN 0.848 nan 8.290 nan 0.000 0.522 214 E N -0.626 119.538 120.200 -0.060 0.000 2.603 214 E HA 0.327 4.677 4.350 0.000 0.000 0.218 214 E C 2.299 178.842 176.600 -0.094 0.000 0.878 214 E CA -0.084 56.281 56.400 -0.057 0.000 1.348 214 E CB 0.154 29.828 29.700 -0.043 0.000 1.318 214 E HN 0.335 nan 8.360 nan 0.000 0.673 215 L N 1.326 122.467 121.223 -0.135 0.000 1.976 215 L HA -0.261 4.079 4.340 0.000 0.000 0.223 215 L C 2.250 178.878 176.870 -0.403 0.000 1.081 215 L CA 1.781 56.484 54.840 -0.228 0.000 0.784 215 L CB -0.739 41.196 42.059 -0.206 0.000 0.896 215 L HN 0.152 nan 8.230 nan 0.000 0.438 216 R N -0.204 119.976 120.500 -0.534 0.000 2.328 216 R HA -0.093 4.247 4.340 0.000 0.000 0.207 216 R C 2.152 178.333 176.300 -0.200 0.000 1.056 216 R CA 1.402 57.174 56.100 -0.547 0.000 1.016 216 R CB -0.596 29.418 30.300 -0.477 0.000 0.872 216 R HN 0.626 nan 8.270 nan 0.000 0.471 217 T N -2.798 111.696 114.554 -0.100 0.000 2.962 217 T HA -0.129 4.221 4.350 0.000 0.000 0.270 217 T C 1.204 175.922 174.700 0.030 0.000 1.088 217 T CA 1.154 63.252 62.100 -0.003 0.000 1.127 217 T CB -0.109 68.793 68.868 0.057 0.000 0.883 217 T HN 0.291 nan 8.240 nan 0.000 0.493 218 H N -0.399 118.614 119.070 -0.095 0.000 2.672 218 H HA 0.539 5.095 4.556 0.000 0.000 0.277 218 H C -0.297 175.018 175.328 -0.023 0.000 1.074 218 H CA -0.409 55.611 56.048 -0.046 0.000 1.173 218 H CB 0.504 30.247 29.762 -0.032 0.000 1.558 218 H HN 0.215 nan 8.280 nan 0.000 0.539 219 V N 1.016 120.944 119.914 0.023 0.000 2.407 219 V HA 0.154 4.274 4.120 0.000 0.000 0.278 219 V C 0.555 176.728 176.094 0.131 0.000 1.037 219 V CA -0.735 61.608 62.300 0.073 0.000 0.900 219 V CB 1.538 33.301 31.823 -0.099 0.000 0.983 219 V HN 0.303 nan 8.190 nan 0.000 0.459 220 S N 5.918 121.730 115.700 0.186 0.000 2.568 220 S HA 0.272 4.742 4.470 0.000 0.000 0.282 220 S C 0.188 174.891 174.600 0.172 0.000 1.338 220 S CA -0.405 57.890 58.200 0.158 0.000 1.045 220 S CB 0.237 63.545 63.200 0.180 0.000 0.873 220 S HN 0.624 nan 8.310 nan 0.000 0.516 221 R N 1.502 122.044 120.500 0.069 0.000 2.691 221 R HA 0.698 5.038 4.340 0.000 0.000 0.259 221 R C -0.075 176.252 176.300 0.044 0.000 1.048 221 R CA -0.604 55.477 56.100 -0.031 0.000 1.086 221 R CB 0.364 30.584 30.300 -0.133 0.000 1.166 221 R HN 0.909 nan 8.270 nan 0.000 0.526 222 c N -1.511 117.078 118.600 -0.018 0.000 3.318 222 c HA 0.717 5.287 4.570 0.000 0.000 0.322 222 c C -0.975 173.048 174.090 -0.112 0.000 1.398 222 c CA -0.894 55.373 56.329 -0.104 0.000 1.339 222 c CB 1.889 44.306 42.510 -0.154 0.000 1.668 222 c HN 0.798 nan 8.230 nan 0.000 0.462 223 Q N 0.492 120.175 119.800 -0.195 0.000 2.315 223 Q HA 0.697 5.037 4.340 0.000 0.000 0.273 223 Q C -1.884 173.940 176.000 -0.294 0.000 1.053 223 Q CA -0.427 55.269 55.803 -0.179 0.000 0.817 223 Q CB 2.435 31.093 28.738 -0.135 0.000 1.326 223 Q HN 0.789 nan 8.270 nan 0.000 0.423 224 V N 3.251 122.905 119.914 -0.433 0.000 2.394 224 V HA 0.518 4.638 4.120 0.000 0.000 0.282 224 V C -0.466 175.400 176.094 -0.379 0.000 1.031 224 V CA -0.374 61.576 62.300 -0.583 0.000 0.881 224 V CB 1.006 32.043 31.823 -1.310 0.000 0.982 224 V HN 0.881 nan 8.190 nan 0.000 0.451 225 c N 5.334 123.809 118.600 -0.210 0.000 2.779 225 c HA 0.738 5.308 4.570 0.000 0.000 0.314 225 c C -0.069 174.137 174.090 0.193 0.000 1.231 225 c CA -0.950 55.382 56.329 0.005 0.000 1.652 225 c CB 1.596 44.154 42.510 0.079 0.000 2.198 225 c HN 0.903 nan 8.230 nan 0.000 0.483 226 M N 1.956 121.668 119.600 0.185 0.000 2.383 226 M HA 0.447 4.927 4.480 0.000 0.000 0.325 226 M C -0.084 176.122 176.300 -0.156 0.000 1.092 226 M CA -0.362 54.972 55.300 0.057 0.000 0.961 226 M CB 1.079 33.659 32.600 -0.034 0.000 1.672 226 M HN 0.657 nan 8.290 nan 0.000 0.438 227 R N 5.188 125.242 120.500 -0.744 0.000 2.893 227 R HA 0.354 4.694 4.340 0.000 0.000 0.243 227 R C -1.059 174.883 176.300 -0.596 0.000 1.481 227 R CA 0.396 55.729 56.100 -1.279 0.000 1.250 227 R CB -0.636 28.526 30.300 -1.897 0.000 1.213 227 R HN 0.879 nan 8.270 nan 0.000 0.609 228 R N 0.000 120.286 120.500 -0.357 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 55.981 56.100 -0.199 0.000 0.921 228 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535