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 2w94_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSTQGLVQLL ANAQCHLRTS TNYNGVHTQF NSALNYKNNG TNTIDGSEAW DATA SEQUENCE CSSIVDTNQY IVAGCEVPRT FMCVALQGRG DADQWVTSYK IRYSLDNVSW DATA SEQUENCE FEYRNGAAVT GVTDRNTVVN HFFDTPIRAR SIAIHPLTWN GHISLRCEFY DATA SEQUENCE TQPVQSSVTQ VGADIYTGDN CALNTGSGKR EVVVPVKFQF EFATLPKVAL DATA SEQUENCE NFDQIDCTDA TNQTRIGVQP RNITTKGFDC VFYTWNENKV YSLRADYIAT DATA SEQUENCE ALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 S N 0.740 116.428 115.700 -0.019 0.000 2.419 2 S HA -0.069 4.407 4.470 0.010 0.000 0.235 2 S C 1.402 176.046 174.600 0.074 0.000 1.019 2 S CA 1.979 60.173 58.200 -0.011 0.000 0.982 2 S CB -0.914 62.299 63.200 0.021 0.000 0.789 2 S HN 0.570 nan 8.310 nan 0.000 0.490 3 T N 0.045 114.597 114.554 -0.002 0.000 3.214 3 T HA 0.248 4.604 4.350 0.010 0.000 0.264 3 T C 0.387 175.088 174.700 0.002 0.000 1.012 3 T CA -0.671 61.391 62.100 -0.063 0.000 0.901 3 T CB -0.512 68.059 68.868 -0.496 0.000 1.070 3 T HN 0.717 nan 8.240 nan 0.000 0.561 4 Q N 0.888 120.697 119.800 0.015 0.000 2.304 4 Q HA 0.343 4.689 4.340 0.010 0.000 0.301 4 Q C 1.303 177.327 176.000 0.040 0.000 1.063 4 Q CA 0.660 56.478 55.803 0.026 0.000 0.947 4 Q CB -0.202 28.543 28.738 0.011 0.000 1.201 4 Q HN 0.463 nan 8.270 nan 0.000 0.389 5 G N 2.304 111.131 108.800 0.044 0.000 2.184 5 G HA2 -0.280 3.686 3.960 0.010 0.000 0.264 5 G HA3 -0.280 3.686 3.960 0.010 0.000 0.264 5 G C 0.000 174.936 174.900 0.060 0.000 0.975 5 G CA 0.369 45.495 45.100 0.044 0.000 0.642 5 G HN 0.551 nan 8.290 nan 0.000 0.536 6 L N 0.420 121.698 121.223 0.092 0.000 2.399 6 L HA 0.615 4.961 4.340 0.010 0.000 0.265 6 L C 0.883 177.833 176.870 0.133 0.000 1.089 6 L CA -1.243 53.671 54.840 0.123 0.000 0.802 6 L CB 1.566 43.736 42.059 0.184 0.000 1.180 6 L HN -0.087 nan 8.230 nan 0.000 0.454 7 V N 1.651 121.617 119.914 0.087 0.000 2.461 7 V HA 0.083 4.209 4.120 0.010 0.000 0.275 7 V C 0.097 176.210 176.094 0.032 0.000 1.047 7 V CA -0.441 61.886 62.300 0.046 0.000 0.955 7 V CB 1.036 32.854 31.823 -0.009 0.000 0.988 7 V HN 0.716 nan 8.190 nan 0.000 0.471 8 Q N 3.823 123.625 119.800 0.004 0.000 2.369 8 Q HA 0.167 4.513 4.340 0.010 0.000 0.247 8 Q C 0.657 176.601 176.000 -0.094 0.000 1.083 8 Q CA -0.433 55.282 55.803 -0.147 0.000 0.905 8 Q CB 1.056 29.747 28.738 -0.079 0.000 1.305 8 Q HN 0.611 nan 8.270 nan 0.000 0.465 9 L N 3.043 124.213 121.223 -0.089 0.000 2.027 9 L HA -0.195 4.151 4.340 0.010 0.000 0.206 9 L C 1.441 178.324 176.870 0.022 0.000 1.074 9 L CA 1.774 56.611 54.840 -0.004 0.000 0.745 9 L CB -0.190 41.914 42.059 0.074 0.000 0.898 9 L HN 0.643 nan 8.230 nan 0.000 0.433 10 L N -0.902 120.337 121.223 0.027 0.000 2.056 10 L HA -0.080 4.266 4.340 0.010 0.000 0.207 10 L C 2.574 179.456 176.870 0.020 0.000 1.078 10 L CA 1.713 56.574 54.840 0.036 0.000 0.749 10 L CB -1.196 40.884 42.059 0.035 0.000 0.901 10 L HN 0.256 nan 8.230 nan 0.000 0.433 11 A N -0.744 122.075 122.820 -0.002 0.000 1.969 11 A HA -0.159 4.167 4.320 0.010 0.000 0.218 11 A C 1.979 179.574 177.584 0.019 0.000 1.169 11 A CA 1.556 53.601 52.037 0.014 0.000 0.635 11 A CB -0.516 18.489 19.000 0.009 0.000 0.810 11 A HN 0.510 nan 8.150 nan 0.000 0.445 12 N N -0.453 118.254 118.700 0.013 0.000 2.398 12 N HA 0.204 4.950 4.740 0.010 0.000 0.188 12 N C 0.656 176.180 175.510 0.023 0.000 1.122 12 N CA 0.773 53.833 53.050 0.016 0.000 0.866 12 N CB 0.116 38.608 38.487 0.009 0.000 0.970 12 N HN 0.552 nan 8.380 nan 0.000 0.462 13 A N 0.887 123.725 122.820 0.031 0.000 2.791 13 A HA -0.195 4.131 4.320 0.010 0.000 0.292 13 A C 1.202 178.812 177.584 0.043 0.000 1.487 13 A CA 0.655 52.717 52.037 0.042 0.000 0.760 13 A CB -1.575 17.451 19.000 0.043 0.000 1.031 13 A HN 0.281 nan 8.150 nan 0.000 0.503 14 Q N -1.556 118.266 119.800 0.036 0.000 2.360 14 Q HA 0.160 4.506 4.340 0.010 0.000 0.202 14 Q C 0.820 176.848 176.000 0.046 0.000 0.915 14 Q CA 1.281 57.103 55.803 0.030 0.000 0.943 14 Q CB 0.243 28.986 28.738 0.008 0.000 1.064 14 Q HN 1.356 nan 8.270 nan 0.000 0.511 15 C N -2.025 117.313 119.300 0.064 0.000 2.889 15 C HA 0.689 5.155 4.460 0.010 0.000 0.307 15 C C -0.074 174.979 174.990 0.106 0.000 1.251 15 C CA -1.330 57.738 59.018 0.083 0.000 1.593 15 C CB 1.128 28.915 27.740 0.078 0.000 2.104 15 C HN 0.355 nan 8.230 nan 0.000 0.476 16 H N 0.297 119.384 119.070 0.029 0.000 2.481 16 H HA 0.759 5.322 4.556 0.012 0.000 0.339 16 H C -0.960 174.372 175.328 0.006 0.000 1.131 16 H CA -0.298 55.763 56.048 0.021 0.000 1.301 16 H CB 0.774 30.547 29.762 0.018 0.000 1.476 16 H HN 0.748 nan 8.280 nan 0.000 0.529 17 L N 5.252 126.112 121.223 -0.605 0.000 2.356 17 L HA 0.499 4.845 4.340 0.010 0.000 0.277 17 L C -0.215 176.370 176.870 -0.475 0.000 0.996 17 L CA -0.641 53.961 54.840 -0.397 0.000 0.822 17 L CB 1.638 43.519 42.059 -0.297 0.000 1.256 17 L HN 0.543 nan 8.230 nan 0.000 0.413 18 R N 1.640 121.994 120.500 -0.244 0.000 2.599 18 R HA 0.714 5.060 4.340 0.010 0.000 0.295 18 R C -0.793 175.353 176.300 -0.257 0.000 0.963 18 R CA -0.330 55.663 56.100 -0.180 0.000 0.883 18 R CB 1.983 32.285 30.300 0.004 0.000 1.171 18 R HN 0.737 nan 8.270 nan 0.000 0.450 19 T N -0.196 114.144 114.554 -0.357 0.000 2.932 19 T HA 0.221 4.577 4.350 0.010 0.000 0.289 19 T C 1.169 175.598 174.700 -0.452 0.000 1.039 19 T CA -0.420 61.348 62.100 -0.553 0.000 1.024 19 T CB 1.756 70.189 68.868 -0.725 0.000 1.090 19 T HN 0.609 nan 8.240 nan 0.000 0.496 20 S N 1.087 116.353 115.700 -0.724 0.000 2.355 20 S HA 0.114 4.590 4.470 0.010 0.000 0.222 20 S C 1.081 175.533 174.600 -0.246 0.000 1.031 20 S CA 0.903 58.681 58.200 -0.704 0.000 0.993 20 S CB -0.922 61.739 63.200 -0.898 0.000 0.859 20 S HN 1.364 nan 8.310 nan 0.000 0.453 21 T N -0.772 113.741 114.554 -0.068 0.000 2.853 21 T HA 0.595 4.951 4.350 0.010 0.000 0.311 21 T C -1.906 172.907 174.700 0.189 0.000 1.307 21 T CA -1.102 61.008 62.100 0.016 0.000 1.019 21 T CB 1.583 70.439 68.868 -0.020 0.000 1.264 21 T HN 0.109 nan 8.240 nan 0.000 0.497 22 N N 0.498 119.279 118.700 0.134 0.000 2.296 22 N HA 0.313 5.060 4.740 0.010 0.000 0.294 22 N C -0.064 175.502 175.510 0.093 0.000 1.033 22 N CA -0.717 52.450 53.050 0.196 0.000 0.839 22 N CB 1.901 40.479 38.487 0.150 0.000 1.395 22 N HN 0.757 nan 8.380 nan 0.000 0.479 23 Y N 2.898 123.158 120.300 -0.066 0.000 2.114 23 Y HA -0.294 4.265 4.550 0.014 0.000 0.282 23 Y C 0.676 176.469 175.900 -0.177 0.000 1.165 23 Y CA 2.017 59.993 58.100 -0.206 0.000 1.148 23 Y CB 0.244 38.415 38.460 -0.482 0.000 0.972 23 Y HN 0.790 nan 8.280 nan 0.000 0.504 24 N N -3.402 115.278 118.700 -0.033 0.000 3.526 24 N HA 0.193 4.939 4.740 0.010 0.000 0.328 24 N C 0.742 176.324 175.510 0.121 0.000 1.601 24 N CA -0.090 52.948 53.050 -0.020 0.000 0.834 24 N CB 0.007 38.443 38.487 -0.084 0.000 1.983 24 N HN -0.047 nan 8.380 nan 0.000 0.579 25 G N -1.088 107.773 108.800 0.102 0.000 2.679 25 G HA2 0.079 4.046 3.960 0.010 0.000 0.212 25 G HA3 0.079 4.046 3.960 0.010 0.000 0.212 25 G C 0.740 175.734 174.900 0.157 0.000 1.137 25 G CA 1.092 46.258 45.100 0.111 0.000 0.787 25 G HN 0.909 nan 8.290 nan 0.000 0.534 26 V N -3.386 116.650 119.914 0.204 0.000 3.176 26 V HA 0.439 4.565 4.120 0.010 0.000 0.332 26 V C 0.551 176.658 176.094 0.022 0.000 1.414 26 V CA -0.429 61.952 62.300 0.135 0.000 1.133 26 V CB -0.635 31.245 31.823 0.094 0.000 1.088 26 V HN 0.187 nan 8.190 nan 0.000 0.473 27 H N 0.928 120.058 119.070 0.100 0.000 2.510 27 H HA 0.411 4.971 4.556 0.007 0.000 0.266 27 H C 1.158 176.564 175.328 0.130 0.000 1.146 27 H CA 0.520 56.617 56.048 0.083 0.000 0.993 27 H CB 0.416 30.233 29.762 0.092 0.000 1.727 27 H HN 0.655 nan 8.280 nan 0.000 0.590 28 T N -1.967 112.696 114.554 0.182 0.000 2.852 28 T HA 0.001 4.357 4.350 0.010 0.000 0.281 28 T C 1.686 176.431 174.700 0.075 0.000 0.993 28 T CA -0.801 61.377 62.100 0.131 0.000 0.933 28 T CB 1.070 69.857 68.868 -0.136 0.000 1.187 28 T HN 0.312 nan 8.240 nan 0.000 0.559 29 Q N -0.135 119.578 119.800 -0.145 0.000 2.443 29 Q HA -0.123 4.223 4.340 0.010 0.000 0.213 29 Q C 1.507 177.437 176.000 -0.117 0.000 0.982 29 Q CA 1.315 56.987 55.803 -0.219 0.000 0.894 29 Q CB -0.810 27.695 28.738 -0.389 0.000 0.947 29 Q HN 0.686 nan 8.270 nan 0.000 0.480 30 F N 2.273 122.157 119.950 -0.109 0.000 2.307 30 F HA -0.097 4.434 4.527 0.006 0.000 0.301 30 F C 1.096 176.716 175.800 -0.300 0.000 1.076 30 F CA 0.825 58.743 58.000 -0.138 0.000 1.383 30 F CB -0.391 38.558 39.000 -0.085 0.000 1.055 30 F HN 0.212 nan 8.300 nan 0.000 0.526 31 N N -1.101 117.456 118.700 -0.237 0.000 2.238 31 N HA 0.016 4.762 4.740 0.010 0.000 0.222 31 N C 1.525 176.751 175.510 -0.474 0.000 1.133 31 N CA 0.623 53.164 53.050 -0.848 0.000 0.854 31 N CB -0.207 37.877 38.487 -0.672 0.000 1.041 31 N HN 0.165 nan 8.380 nan 0.000 0.510 32 S N -0.926 114.672 115.700 -0.171 0.000 2.501 32 S HA 0.237 4.713 4.470 0.010 0.000 0.220 32 S C 1.097 175.702 174.600 0.008 0.000 0.997 32 S CA -0.397 57.793 58.200 -0.018 0.000 0.919 32 S CB 0.014 63.210 63.200 -0.006 0.000 0.778 32 S HN 0.249 nan 8.310 nan 0.000 0.523 33 A N 2.324 125.154 122.820 0.015 0.000 2.540 33 A HA 0.435 4.761 4.320 0.010 0.000 0.239 33 A C 0.230 177.869 177.584 0.093 0.000 1.061 33 A CA -0.455 51.619 52.037 0.061 0.000 0.758 33 A CB -0.348 18.709 19.000 0.095 0.000 0.991 33 A HN 0.511 nan 8.150 nan 0.000 0.502 34 L N 2.743 123.994 121.223 0.045 0.000 2.593 34 L HA -0.080 4.266 4.340 0.010 0.000 0.287 34 L C 0.926 177.847 176.870 0.086 0.000 1.243 34 L CA 1.453 56.326 54.840 0.055 0.000 0.890 34 L CB -0.526 41.554 42.059 0.036 0.000 1.134 34 L HN 0.889 nan 8.230 nan 0.000 0.502 35 N N 1.805 120.558 118.700 0.088 0.000 2.778 35 N HA -0.342 4.405 4.740 0.010 0.000 0.249 35 N C -0.271 175.290 175.510 0.086 0.000 1.069 35 N CA 1.132 54.226 53.050 0.072 0.000 0.831 35 N CB -1.802 36.713 38.487 0.047 0.000 1.142 35 N HN 0.682 nan 8.380 nan 0.000 0.573 36 Y N 2.052 122.364 120.300 0.021 0.000 2.717 36 Y HA 0.084 4.637 4.550 0.005 0.000 0.330 36 Y C 0.461 176.370 175.900 0.016 0.000 1.217 36 Y CA 0.703 58.816 58.100 0.021 0.000 1.506 36 Y CB 0.445 38.925 38.460 0.033 0.000 1.268 36 Y HN -0.041 nan 8.280 nan 0.000 0.561 37 K N 5.207 125.187 120.400 -0.699 0.000 2.469 37 K HA 0.322 4.648 4.320 0.010 0.000 0.254 37 K C -1.037 175.114 176.600 -0.749 0.000 0.939 37 K CA -1.146 54.820 56.287 -0.534 0.000 0.812 37 K CB 1.592 33.952 32.500 -0.233 0.000 1.301 37 K HN 0.813 nan 8.250 nan 0.000 0.433 38 N N 0.014 118.453 118.700 -0.434 0.000 3.294 38 N HA 0.156 4.902 4.740 0.010 0.000 0.355 38 N C -0.903 174.532 175.510 -0.124 0.000 1.497 38 N CA -0.821 52.068 53.050 -0.268 0.000 0.707 38 N CB 0.058 38.480 38.487 -0.108 0.000 1.732 38 N HN 0.303 nan 8.380 nan 0.000 0.640 39 N N -0.898 117.763 118.700 -0.065 0.000 2.399 39 N HA 0.216 4.962 4.740 0.010 0.000 0.259 39 N C 0.755 176.249 175.510 -0.027 0.000 1.160 39 N CA 0.089 53.115 53.050 -0.040 0.000 0.946 39 N CB 0.321 38.795 38.487 -0.022 0.000 1.156 39 N HN 0.732 nan 8.380 nan 0.000 0.489 40 G N 1.539 110.321 108.800 -0.029 0.000 2.598 40 G HA2 -0.183 3.783 3.960 0.010 0.000 0.215 40 G HA3 -0.183 3.783 3.960 0.010 0.000 0.215 40 G C 1.237 176.131 174.900 -0.009 0.000 1.131 40 G CA 1.078 46.168 45.100 -0.018 0.000 0.785 40 G HN 0.647 nan 8.290 nan 0.000 0.539 41 T N -2.963 111.586 114.554 -0.009 0.000 3.100 41 T HA 0.153 4.509 4.350 0.010 0.000 0.253 41 T C 0.536 175.236 174.700 0.000 0.000 1.118 41 T CA -0.169 61.929 62.100 -0.004 0.000 1.058 41 T CB 0.005 68.870 68.868 -0.005 0.000 0.953 41 T HN 0.237 nan 8.240 nan 0.000 0.515 42 N N 0.454 119.155 118.700 0.002 0.000 2.352 42 N HA 0.276 5.022 4.740 0.010 0.000 0.291 42 N C 0.860 176.376 175.510 0.012 0.000 1.040 42 N CA -0.194 52.861 53.050 0.007 0.000 0.864 42 N CB 1.841 40.332 38.487 0.006 0.000 1.440 42 N HN 0.176 nan 8.380 nan 0.000 0.483 43 T N 0.470 115.034 114.554 0.017 0.000 3.067 43 T HA -0.040 4.316 4.350 0.010 0.000 0.261 43 T C 1.803 176.523 174.700 0.033 0.000 1.110 43 T CA 0.375 62.489 62.100 0.025 0.000 1.113 43 T CB -0.478 68.408 68.868 0.031 0.000 0.917 43 T HN 0.652 nan 8.240 nan 0.000 0.499 44 I N 0.871 121.460 120.570 0.032 0.000 2.830 44 I HA 0.048 4.224 4.170 0.010 0.000 0.263 44 I C 1.459 177.602 176.117 0.044 0.000 1.230 44 I CA 1.083 62.407 61.300 0.040 0.000 1.480 44 I CB -0.427 37.593 38.000 0.033 0.000 1.095 44 I HN 0.073 nan 8.210 nan 0.000 0.455 45 D N 0.968 121.389 120.400 0.035 0.000 2.339 45 D HA 0.259 4.905 4.640 0.010 0.000 0.217 45 D C 1.180 177.494 176.300 0.024 0.000 1.050 45 D CA 0.619 54.645 54.000 0.044 0.000 0.856 45 D CB -0.038 40.793 40.800 0.051 0.000 0.922 45 D HN 0.525 nan 8.370 nan 0.000 0.518 46 G N 0.938 109.725 108.800 -0.022 0.000 2.553 46 G HA2 -0.202 3.764 3.960 0.010 0.000 0.242 46 G HA3 -0.202 3.764 3.960 0.010 0.000 0.242 46 G C -0.096 174.680 174.900 -0.206 0.000 1.277 46 G CA 0.119 45.108 45.100 -0.185 0.000 0.910 46 G HN 0.880 nan 8.290 nan 0.000 0.576 47 S N -0.310 115.125 115.700 -0.442 0.000 2.586 47 S HA 0.596 5.072 4.470 0.010 0.000 0.274 47 S C 0.131 174.744 174.600 0.021 0.000 1.281 47 S CA 0.098 58.157 58.200 -0.234 0.000 1.035 47 S CB 1.841 64.843 63.200 -0.331 0.000 0.962 47 S HN 0.678 nan 8.310 nan 0.000 0.512 48 E N 1.394 121.662 120.200 0.113 0.000 2.110 48 E HA 0.514 4.870 4.350 0.010 0.000 0.300 48 E C -0.092 176.622 176.600 0.190 0.000 1.278 48 E CA -0.282 56.292 56.400 0.290 0.000 1.365 48 E CB -0.109 29.708 29.700 0.194 0.000 1.283 48 E HN 0.781 nan 8.360 nan 0.000 0.490 49 A N 1.381 124.251 122.820 0.083 0.000 2.555 49 A HA 0.187 4.513 4.320 0.010 0.000 0.299 49 A C -2.111 175.501 177.584 0.045 0.000 0.962 49 A CA -1.087 50.984 52.037 0.056 0.000 0.646 49 A CB 0.083 19.110 19.000 0.045 0.000 1.327 49 A HN 0.389 nan 8.150 nan 0.000 0.428 50 W N 1.710 122.972 121.300 -0.062 0.000 2.266 50 W HA 0.589 5.258 4.660 0.014 0.000 0.317 50 W C -0.666 175.857 176.519 0.006 0.000 1.310 50 W CA -0.418 56.899 57.345 -0.047 0.000 1.207 50 W CB 0.877 30.295 29.460 -0.071 0.000 1.199 50 W HN 0.800 nan 8.180 nan 0.000 0.544 51 C N 5.908 124.802 119.300 -0.677 0.000 2.482 51 C HA 0.555 5.021 4.460 0.010 0.000 0.317 51 C C 0.533 175.096 174.990 -0.710 0.000 1.197 51 C CA -0.856 57.733 59.018 -0.716 0.000 1.432 51 C CB 0.558 28.138 27.740 -0.266 0.000 2.062 51 C HN 0.738 nan 8.230 nan 0.000 0.471 52 S N 1.387 116.639 115.700 -0.748 0.000 2.593 52 S HA 0.233 4.709 4.470 0.010 0.000 0.269 52 S C 0.968 175.577 174.600 0.016 0.000 1.334 52 S CA 0.177 58.174 58.200 -0.339 0.000 1.015 52 S CB 1.202 64.139 63.200 -0.439 0.000 0.912 52 S HN 0.816 nan 8.310 nan 0.000 0.541 53 S N 0.871 116.586 115.700 0.024 0.000 2.421 53 S HA 0.254 4.730 4.470 0.010 0.000 0.224 53 S C 0.547 175.146 174.600 -0.001 0.000 1.035 53 S CA -0.101 58.130 58.200 0.052 0.000 0.953 53 S CB -0.541 62.640 63.200 -0.032 0.000 0.810 53 S HN 0.668 nan 8.310 nan 0.000 0.497 54 I N 1.956 122.477 120.570 -0.081 0.000 2.392 54 I HA 0.342 4.518 4.170 0.010 0.000 0.295 54 I C -1.063 174.910 176.117 -0.240 0.000 0.985 54 I CA -0.667 60.566 61.300 -0.112 0.000 1.221 54 I CB 1.988 39.936 38.000 -0.087 0.000 1.366 54 I HN -0.116 nan 8.210 nan 0.000 0.467 55 V N 5.862 125.628 119.914 -0.246 0.000 2.275 55 V HA 0.361 4.488 4.120 0.010 0.000 0.272 55 V C -0.610 175.363 176.094 -0.202 0.000 1.028 55 V CA -0.228 61.818 62.300 -0.424 0.000 0.810 55 V CB 0.491 32.068 31.823 -0.410 0.000 1.043 55 V HN 0.894 nan 8.190 nan 0.000 0.453 56 D N 2.314 122.574 120.400 -0.234 0.000 2.779 56 D HA 0.151 4.797 4.640 0.010 0.000 0.331 56 D C 0.527 176.893 176.300 0.111 0.000 1.331 56 D CA 0.119 54.152 54.000 0.055 0.000 0.866 56 D CB 1.390 42.218 40.800 0.047 0.000 1.409 56 D HN 0.263 nan 8.370 nan 0.000 0.486 57 T N -2.517 112.191 114.554 0.256 0.000 3.235 57 T HA 0.194 4.550 4.350 0.010 0.000 0.251 57 T C 0.139 174.969 174.700 0.216 0.000 1.060 57 T CA -0.219 62.058 62.100 0.295 0.000 0.949 57 T CB -0.650 68.379 68.868 0.268 0.000 1.020 57 T HN 0.338 nan 8.240 nan 0.000 0.564 58 N N 1.156 119.946 118.700 0.150 0.000 2.214 58 N HA 0.131 4.877 4.740 0.010 0.000 0.214 58 N C -0.022 175.596 175.510 0.180 0.000 1.132 58 N CA -0.106 53.051 53.050 0.179 0.000 0.856 58 N CB 0.466 39.025 38.487 0.120 0.000 1.020 58 N HN 0.447 nan 8.380 nan 0.000 0.509 59 Q N 0.727 120.587 119.800 0.100 0.000 2.256 59 Q HA 0.358 4.704 4.340 0.010 0.000 0.232 59 Q C -0.376 175.675 176.000 0.086 0.000 0.965 59 Q CA -0.375 55.429 55.803 0.002 0.000 0.908 59 Q CB 1.115 29.826 28.738 -0.044 0.000 1.209 59 Q HN 0.307 nan 8.270 nan 0.000 0.489 60 Y N -2.297 117.996 120.300 -0.012 0.000 2.662 60 Y HA 0.636 5.193 4.550 0.012 0.000 0.334 60 Y C -1.658 174.004 175.900 -0.396 0.000 1.185 60 Y CA -1.215 56.717 58.100 -0.281 0.000 1.074 60 Y CB 0.890 38.854 38.460 -0.826 0.000 1.330 60 Y HN 0.548 nan 8.280 nan 0.000 0.458 61 I N 2.950 123.365 120.570 -0.259 0.000 2.436 61 I HA 0.736 4.912 4.170 0.010 0.000 0.289 61 I C -1.489 174.589 176.117 -0.065 0.000 1.010 61 I CA -1.084 59.961 61.300 -0.425 0.000 1.098 61 I CB 1.400 38.974 38.000 -0.710 0.000 1.266 61 I HN 0.621 nan 8.210 nan 0.000 0.434 62 V N 6.993 126.889 119.914 -0.029 0.000 2.483 62 V HA 0.740 4.866 4.120 0.010 0.000 0.295 62 V C 0.209 176.309 176.094 0.009 0.000 1.035 62 V CA -0.579 61.745 62.300 0.040 0.000 0.896 62 V CB 1.355 33.217 31.823 0.065 0.000 0.986 62 V HN 0.809 nan 8.190 nan 0.000 0.447 63 A N 3.086 125.906 122.820 0.000 0.000 2.318 63 A HA 0.875 5.201 4.320 0.010 0.000 0.324 63 A C 0.186 177.774 177.584 0.006 0.000 1.170 63 A CA -0.187 51.838 52.037 -0.020 0.000 0.810 63 A CB 1.268 20.216 19.000 -0.087 0.000 1.198 63 A HN 1.138 nan 8.150 nan 0.000 0.484 64 G N 0.310 109.153 108.800 0.072 0.000 2.530 64 G HA2 0.521 4.487 3.960 0.010 0.000 0.316 64 G HA3 0.521 4.487 3.960 0.010 0.000 0.316 64 G C -0.973 173.983 174.900 0.093 0.000 1.298 64 G CA -0.311 44.847 45.100 0.096 0.000 0.948 64 G HN 0.826 nan 8.290 nan 0.000 0.486 65 C N 1.734 121.081 119.300 0.078 0.000 2.369 65 C HA 0.386 4.852 4.460 0.010 0.000 0.322 65 C C 1.360 176.375 174.990 0.041 0.000 1.258 65 C CA -0.538 58.515 59.018 0.060 0.000 1.487 65 C CB 1.476 29.250 27.740 0.058 0.000 2.165 65 C HN 0.953 nan 8.230 nan 0.000 0.483 66 E N 0.840 121.057 120.200 0.029 0.000 2.208 66 E HA -0.051 4.305 4.350 0.010 0.000 0.193 66 E C 0.205 176.810 176.600 0.010 0.000 0.988 66 E CA 0.919 57.329 56.400 0.017 0.000 0.828 66 E CB 0.220 29.926 29.700 0.010 0.000 0.763 66 E HN 0.514 nan 8.360 nan 0.000 0.478 67 V N 3.508 123.425 119.914 0.006 0.000 2.383 67 V HA 0.155 4.281 4.120 0.010 0.000 0.275 67 V C -2.239 173.850 176.094 -0.007 0.000 1.036 67 V CA -2.034 60.264 62.300 -0.003 0.000 0.889 67 V CB 0.965 32.782 31.823 -0.010 0.000 0.985 67 V HN -0.022 nan 8.190 nan 0.000 0.459 68 P HA 0.187 nan 4.420 nan 0.000 0.266 68 P C -0.488 176.790 177.300 -0.036 0.000 1.195 68 P CA 0.098 63.197 63.100 -0.000 0.000 0.768 68 P CB 0.482 32.182 31.700 0.001 0.000 0.838 69 R N 1.204 121.673 120.500 -0.051 0.000 2.888 69 R HA 0.529 4.875 4.340 0.010 0.000 0.266 69 R C -0.534 175.677 176.300 -0.148 0.000 1.020 69 R CA -0.658 55.326 56.100 -0.194 0.000 0.963 69 R CB 0.823 30.810 30.300 -0.522 0.000 1.197 69 R HN 0.256 nan 8.270 nan 0.000 0.481 70 T N 2.449 116.902 114.554 -0.168 0.000 2.762 70 T HA 0.366 4.722 4.350 0.010 0.000 0.303 70 T C -0.406 174.238 174.700 -0.093 0.000 0.977 70 T CA -0.229 61.833 62.100 -0.064 0.000 0.961 70 T CB -0.239 68.614 68.868 -0.024 0.000 0.944 70 T HN 0.169 nan 8.240 nan 0.000 0.481 71 F N 4.212 124.156 119.950 -0.011 0.000 2.444 71 F HA 0.249 4.781 4.527 0.009 0.000 0.360 71 F C 1.550 177.497 175.800 0.246 0.000 1.106 71 F CA -0.768 57.294 58.000 0.104 0.000 1.170 71 F CB 0.854 39.866 39.000 0.021 0.000 1.113 71 F HN 0.432 nan 8.300 nan 0.000 0.521 72 M N 1.931 121.753 119.600 0.369 0.000 2.325 72 M HA 0.083 4.569 4.480 0.010 0.000 0.265 72 M C 0.388 176.745 176.300 0.095 0.000 1.094 72 M CA 0.670 56.148 55.300 0.296 0.000 1.161 72 M CB -0.315 32.414 32.600 0.216 0.000 1.358 72 M HN 0.541 nan 8.290 nan 0.000 0.446 73 C N 0.334 119.616 119.300 -0.031 0.000 2.985 73 C HA 0.698 5.164 4.460 0.010 0.000 0.332 73 C C -1.063 173.874 174.990 -0.088 0.000 1.164 73 C CA -0.864 57.825 59.018 -0.549 0.000 1.347 73 C CB 1.412 28.499 27.740 -1.089 0.000 1.764 73 C HN 0.200 nan 8.230 nan 0.000 0.489 74 V N 5.411 125.144 119.914 -0.302 0.000 2.495 74 V HA 0.865 4.991 4.120 0.010 0.000 0.298 74 V C 0.208 176.252 176.094 -0.082 0.000 1.031 74 V CA 0.270 62.512 62.300 -0.096 0.000 0.871 74 V CB 1.491 33.339 31.823 0.040 0.000 0.988 74 V HN 1.380 nan 8.190 nan 0.000 0.432 75 A N 6.659 129.446 122.820 -0.055 0.000 2.305 75 A HA 0.835 5.161 4.320 0.010 0.000 0.322 75 A C -1.023 176.504 177.584 -0.095 0.000 1.187 75 A CA -0.534 51.506 52.037 0.005 0.000 0.825 75 A CB 1.280 20.376 19.000 0.159 0.000 1.164 75 A HN 0.970 nan 8.150 nan 0.000 0.498 76 L N 1.213 122.414 121.223 -0.037 0.000 2.330 76 L HA 0.696 5.042 4.340 0.010 0.000 0.271 76 L C -0.167 176.707 176.870 0.006 0.000 1.013 76 L CA -0.039 54.765 54.840 -0.060 0.000 0.816 76 L CB 1.868 43.894 42.059 -0.055 0.000 1.287 76 L HN 0.858 nan 8.230 nan 0.000 0.435 77 Q N 1.304 121.115 119.800 0.017 0.000 2.377 77 Q HA 0.594 4.941 4.340 0.010 0.000 0.279 77 Q C -0.598 175.449 176.000 0.078 0.000 1.049 77 Q CA -0.586 55.238 55.803 0.034 0.000 0.825 77 Q CB 1.873 30.632 28.738 0.034 0.000 1.401 77 Q HN 0.881 nan 8.270 nan 0.000 0.404 78 G N 1.420 110.271 108.800 0.085 0.000 2.611 78 G HA2 0.181 4.147 3.960 0.010 0.000 0.273 78 G HA3 0.181 4.147 3.960 0.010 0.000 0.273 78 G C -0.658 174.342 174.900 0.167 0.000 1.305 78 G CA -0.438 44.779 45.100 0.196 0.000 1.010 78 G HN 0.664 nan 8.290 nan 0.000 0.509 79 R N -0.498 120.126 120.500 0.206 0.000 2.442 79 R HA 0.273 4.619 4.340 0.010 0.000 0.291 79 R C 1.552 177.932 176.300 0.133 0.000 1.069 79 R CA 0.457 56.643 56.100 0.143 0.000 1.022 79 R CB 0.475 30.840 30.300 0.110 0.000 0.976 79 R HN 0.488 nan 8.270 nan 0.000 0.443 80 G N 2.722 111.585 108.800 0.106 0.000 2.448 80 G HA2 -0.217 3.749 3.960 0.010 0.000 0.218 80 G HA3 -0.217 3.749 3.960 0.010 0.000 0.218 80 G C 0.595 175.534 174.900 0.064 0.000 1.135 80 G CA 0.743 45.890 45.100 0.079 0.000 0.784 80 G HN 0.864 nan 8.290 nan 0.000 0.543 81 D N -0.586 119.850 120.400 0.061 0.000 2.433 81 D HA 0.452 5.099 4.640 0.010 0.000 0.211 81 D C 0.696 177.021 176.300 0.043 0.000 1.114 81 D CA 0.498 54.522 54.000 0.041 0.000 0.837 81 D CB 0.542 41.356 40.800 0.024 0.000 0.984 81 D HN 0.283 nan 8.370 nan 0.000 0.505 82 A N 0.099 122.957 122.820 0.064 0.000 2.609 82 A HA 0.435 4.761 4.320 0.010 0.000 0.291 82 A C -1.538 176.120 177.584 0.123 0.000 1.096 82 A CA -0.735 51.337 52.037 0.059 0.000 0.684 82 A CB 1.241 20.243 19.000 0.003 0.000 1.282 82 A HN -0.107 nan 8.150 nan 0.000 0.412 83 D N 1.894 122.356 120.400 0.103 0.000 2.713 83 D HA 0.334 4.980 4.640 0.010 0.000 0.229 83 D C -0.473 175.728 176.300 -0.164 0.000 1.136 83 D CA 0.773 54.865 54.000 0.155 0.000 1.010 83 D CB 0.122 40.985 40.800 0.106 0.000 1.084 83 D HN 0.426 nan 8.370 nan 0.000 0.495 84 Q N 0.874 120.673 119.800 -0.001 0.000 2.347 84 Q HA 0.636 4.982 4.340 0.010 0.000 0.271 84 Q C -1.020 175.084 176.000 0.173 0.000 1.064 84 Q CA -1.086 54.639 55.803 -0.129 0.000 0.800 84 Q CB 2.395 31.107 28.738 -0.044 0.000 1.304 84 Q HN 0.368 nan 8.270 nan 0.000 0.438 85 W N -0.588 120.765 121.300 0.087 0.000 3.057 85 W HA 0.621 5.279 4.660 -0.004 0.000 0.328 85 W C -2.158 174.448 176.519 0.145 0.000 1.232 85 W CA -0.940 56.458 57.345 0.089 0.000 1.187 85 W CB 0.116 29.622 29.460 0.077 0.000 1.417 85 W HN 0.245 nan 8.180 nan 0.000 0.569 86 V N 2.436 122.616 119.914 0.444 0.000 2.370 86 V HA 0.295 4.421 4.120 0.010 0.000 0.279 86 V C 0.963 177.322 176.094 0.441 0.000 1.029 86 V CA 0.289 62.822 62.300 0.389 0.000 0.870 86 V CB 1.078 33.077 31.823 0.294 0.000 0.984 86 V HN 0.808 nan 8.190 nan 0.000 0.451 87 T N 0.096 114.887 114.554 0.395 0.000 3.051 87 T HA 0.139 4.495 4.350 0.010 0.000 0.255 87 T C 0.657 175.511 174.700 0.257 0.000 1.085 87 T CA 0.553 62.853 62.100 0.333 0.000 1.109 87 T CB 0.172 69.193 68.868 0.256 0.000 0.921 87 T HN 0.784 nan 8.240 nan 0.000 0.488 88 S N 0.242 116.110 115.700 0.280 0.000 2.565 88 S HA 0.685 5.161 4.470 0.010 0.000 0.269 88 S C -1.627 173.196 174.600 0.372 0.000 1.153 88 S CA -1.177 57.160 58.200 0.229 0.000 0.835 88 S CB 1.661 64.913 63.200 0.087 0.000 1.122 88 S HN 0.715 nan 8.310 nan 0.000 0.462 89 Y N -0.884 119.516 120.300 0.167 0.000 2.624 89 Y HA 0.784 5.341 4.550 0.011 0.000 0.334 89 Y C -1.148 174.875 175.900 0.206 0.000 1.155 89 Y CA -1.211 57.015 58.100 0.210 0.000 1.046 89 Y CB 0.792 39.388 38.460 0.227 0.000 1.316 89 Y HN 1.015 nan 8.280 nan 0.000 0.457 90 K N 2.242 122.867 120.400 0.375 0.000 2.166 90 K HA 0.770 5.096 4.320 0.010 0.000 0.245 90 K C -1.410 175.476 176.600 0.477 0.000 0.967 90 K CA -0.752 55.720 56.287 0.309 0.000 0.863 90 K CB 2.152 34.770 32.500 0.196 0.000 1.107 90 K HN 0.683 nan 8.250 nan 0.000 0.436 91 I N 2.601 123.444 120.570 0.455 0.000 2.406 91 I HA 0.353 4.529 4.170 0.010 0.000 0.290 91 I C -0.239 176.122 176.117 0.406 0.000 0.999 91 I CA -0.715 60.883 61.300 0.497 0.000 1.124 91 I CB 1.597 39.905 38.000 0.513 0.000 1.289 91 I HN 0.721 nan 8.210 nan 0.000 0.441 92 R N 5.960 126.695 120.500 0.391 0.000 2.778 92 R HA 0.728 5.074 4.340 0.010 0.000 0.277 92 R C -1.447 175.132 176.300 0.466 0.000 0.977 92 R CA -0.797 55.513 56.100 0.350 0.000 0.950 92 R CB 2.623 33.063 30.300 0.234 0.000 1.165 92 R HN 0.573 nan 8.270 nan 0.000 0.474 93 Y N -2.573 117.837 120.300 0.184 0.000 2.638 93 Y HA 0.690 5.246 4.550 0.010 0.000 0.335 93 Y C -1.121 174.283 175.900 -0.826 0.000 1.155 93 Y CA -1.073 56.817 58.100 -0.349 0.000 1.046 93 Y CB 1.960 40.214 38.460 -0.343 0.000 1.303 93 Y HN 0.504 nan 8.280 nan 0.000 0.460 94 S N 1.479 116.562 115.700 -1.028 0.000 2.548 94 S HA 0.479 4.956 4.470 0.010 0.000 0.276 94 S C -0.710 173.689 174.600 -0.335 0.000 1.129 94 S CA -0.604 57.063 58.200 -0.888 0.000 0.931 94 S CB 1.649 63.801 63.200 -1.747 0.000 1.068 94 S HN 0.900 nan 8.310 nan 0.000 0.480 95 L N 3.708 124.875 121.223 -0.093 0.000 2.145 95 L HA 0.322 4.668 4.340 0.010 0.000 0.201 95 L C 1.835 178.674 176.870 -0.052 0.000 1.075 95 L CA 2.142 56.964 54.840 -0.030 0.000 0.773 95 L CB -0.503 41.577 42.059 0.034 0.000 0.936 95 L HN 0.874 nan 8.230 nan 0.000 0.451 96 D N -1.981 118.392 120.400 -0.046 0.000 2.349 96 D HA -0.072 4.574 4.640 0.010 0.000 0.215 96 D C 0.508 176.784 176.300 -0.041 0.000 1.016 96 D CA 0.486 54.470 54.000 -0.027 0.000 0.870 96 D CB -0.628 40.175 40.800 0.006 0.000 0.917 96 D HN 0.546 nan 8.370 nan 0.000 0.524 97 N N -1.502 117.135 118.700 -0.105 0.000 2.782 97 N HA -0.173 4.573 4.740 0.010 0.000 0.251 97 N C 0.296 175.839 175.510 0.056 0.000 1.101 97 N CA 0.609 53.642 53.050 -0.028 0.000 0.764 97 N CB -1.137 37.366 38.487 0.027 0.000 1.122 97 N HN 0.174 nan 8.380 nan 0.000 0.561 98 V N -1.961 117.961 119.914 0.013 0.000 2.950 98 V HA 0.176 4.302 4.120 0.010 0.000 0.231 98 V C 0.860 176.975 176.094 0.036 0.000 1.205 98 V CA 0.809 63.133 62.300 0.039 0.000 1.239 98 V CB 0.772 32.604 31.823 0.015 0.000 1.050 98 V HN 0.162 nan 8.190 nan 0.000 0.498 99 S N -0.145 115.516 115.700 -0.065 0.000 2.462 99 S HA 0.494 4.970 4.470 0.010 0.000 0.294 99 S C -1.334 173.000 174.600 -0.442 0.000 1.144 99 S CA -0.426 57.643 58.200 -0.219 0.000 1.088 99 S CB 0.885 63.926 63.200 -0.266 0.000 1.009 99 S HN 0.347 nan 8.310 nan 0.000 0.484 100 W N 2.237 123.149 121.300 -0.647 0.000 2.578 100 W HA 0.687 5.353 4.660 0.010 0.000 0.346 100 W C -0.707 175.161 176.519 -1.086 0.000 1.075 100 W CA -0.638 56.309 57.345 -0.663 0.000 1.233 100 W CB 0.722 29.953 29.460 -0.383 0.000 1.358 100 W HN 0.502 nan 8.180 nan 0.000 0.574 101 F N 0.612 120.378 119.950 -0.307 0.000 2.611 101 F HA 0.457 4.990 4.527 0.010 0.000 0.324 101 F C 0.002 175.566 175.800 -0.394 0.000 1.061 101 F CA -1.328 56.408 58.000 -0.440 0.000 0.954 101 F CB 1.668 40.235 39.000 -0.722 0.000 1.301 101 F HN 0.102 nan 8.300 nan 0.000 0.482 102 E N 0.584 120.799 120.200 0.024 0.000 2.187 102 E HA 0.164 4.520 4.350 0.010 0.000 0.268 102 E C -1.601 175.156 176.600 0.262 0.000 0.896 102 E CA -0.952 55.514 56.400 0.110 0.000 0.766 102 E CB 2.380 32.118 29.700 0.065 0.000 1.142 102 E HN 0.597 nan 8.360 nan 0.000 0.408 103 Y N 2.784 123.240 120.300 0.260 0.000 2.610 103 Y HA -0.086 4.470 4.550 0.010 0.000 0.332 103 Y C 0.628 176.631 175.900 0.171 0.000 1.201 103 Y CA 0.356 58.615 58.100 0.264 0.000 1.465 103 Y CB 0.308 38.925 38.460 0.261 0.000 1.283 103 Y HN 0.657 nan 8.280 nan 0.000 0.563 104 R N 3.388 123.686 120.500 -0.337 0.000 3.516 104 R HA -0.360 3.986 4.340 0.010 0.000 0.271 104 R C 0.251 176.492 176.300 -0.099 0.000 1.098 104 R CA 0.894 56.810 56.100 -0.305 0.000 0.732 104 R CB -2.062 27.964 30.300 -0.457 0.000 1.152 104 R HN 0.905 nan 8.270 nan 0.000 0.455 105 N N -1.028 117.663 118.700 -0.015 0.000 2.693 105 N HA -0.242 4.505 4.740 0.010 0.000 0.249 105 N C 0.786 176.304 175.510 0.014 0.000 1.119 105 N CA 2.489 55.548 53.050 0.015 0.000 0.717 105 N CB -0.977 37.513 38.487 0.005 0.000 1.071 105 N HN 0.905 nan 8.380 nan 0.000 0.555 106 G N -3.396 105.421 108.800 0.028 0.000 2.176 106 G HA2 -0.019 3.947 3.960 0.010 0.000 0.232 106 G HA3 -0.019 3.947 3.960 0.010 0.000 0.232 106 G C 0.339 175.254 174.900 0.025 0.000 0.986 106 G CA 0.577 45.698 45.100 0.035 0.000 0.643 106 G HN 1.188 nan 8.290 nan 0.000 0.522 107 A N 0.229 123.043 122.820 -0.010 0.000 2.406 107 A HA 0.808 5.134 4.320 0.010 0.000 0.243 107 A C 1.087 178.660 177.584 -0.019 0.000 1.082 107 A CA 1.005 53.028 52.037 -0.024 0.000 0.786 107 A CB 0.333 19.301 19.000 -0.055 0.000 1.029 107 A HN 2.104 nan 8.150 nan 0.000 0.495 108 A N 0.761 123.564 122.820 -0.028 0.000 2.425 108 A HA 0.522 4.848 4.320 0.010 0.000 0.249 108 A C 0.034 177.533 177.584 -0.141 0.000 1.084 108 A CA -0.205 51.800 52.037 -0.054 0.000 0.781 108 A CB 0.011 18.995 19.000 -0.027 0.000 1.019 108 A HN 1.027 nan 8.150 nan 0.000 0.490 109 V N 1.773 121.495 119.914 -0.319 0.000 2.630 109 V HA 0.339 4.465 4.120 0.010 0.000 0.305 109 V C 0.650 176.460 176.094 -0.473 0.000 1.046 109 V CA -0.505 61.482 62.300 -0.522 0.000 0.934 109 V CB 1.833 33.090 31.823 -0.942 0.000 1.003 109 V HN 0.945 nan 8.190 nan 0.000 0.451 110 T N 3.899 118.304 114.554 -0.248 0.000 2.834 110 T HA 0.402 4.758 4.350 0.010 0.000 0.298 110 T C 0.702 175.438 174.700 0.061 0.000 0.966 110 T CA 0.509 62.580 62.100 -0.049 0.000 1.141 110 T CB 1.045 69.929 68.868 0.026 0.000 0.905 110 T HN 0.970 nan 8.240 nan 0.000 0.535 111 G N 1.986 110.896 108.800 0.184 0.000 3.022 111 G HA2 0.624 4.590 3.960 0.010 0.000 0.157 111 G HA3 0.624 4.590 3.960 0.010 0.000 0.157 111 G C 0.168 175.191 174.900 0.204 0.000 1.468 111 G CA -0.177 45.129 45.100 0.344 0.000 1.058 111 G HN 0.797 nan 8.290 nan 0.000 0.581 112 V N -3.244 116.781 119.914 0.185 0.000 3.177 112 V HA 0.818 4.944 4.120 0.010 0.000 0.319 112 V C 0.644 176.692 176.094 -0.076 0.000 1.125 112 V CA 0.421 62.736 62.300 0.024 0.000 1.029 112 V CB 1.497 33.293 31.823 -0.045 0.000 1.119 112 V HN 1.045 nan 8.190 nan 0.000 0.452 113 T N -2.351 111.974 114.554 -0.381 0.000 3.192 113 T HA 0.383 4.739 4.350 0.010 0.000 0.295 113 T C -0.128 173.884 174.700 -1.145 0.000 0.947 113 T CA 0.486 62.317 62.100 -0.449 0.000 0.916 113 T CB -0.526 68.259 68.868 -0.138 0.000 1.169 113 T HN 1.131 nan 8.240 nan 0.000 0.540 114 D N -0.180 119.299 120.400 -1.534 0.000 2.838 114 D HA 0.368 5.014 4.640 0.010 0.000 0.334 114 D C 0.887 176.605 176.300 -0.970 0.000 1.315 114 D CA -0.979 52.122 54.000 -1.497 0.000 0.917 114 D CB 0.778 41.213 40.800 -0.609 0.000 1.435 114 D HN -0.124 nan 8.370 nan 0.000 0.517 115 R N -0.885 119.379 120.500 -0.394 0.000 2.073 115 R HA 0.132 4.479 4.340 0.010 0.000 0.229 115 R C 0.833 177.106 176.300 -0.044 0.000 1.120 115 R CA 1.034 57.115 56.100 -0.031 0.000 0.967 115 R CB -0.180 30.158 30.300 0.063 0.000 0.862 115 R HN 0.427 nan 8.270 nan 0.000 0.436 116 N N -0.672 117.977 118.700 -0.085 0.000 2.257 116 N HA 0.022 4.768 4.740 0.010 0.000 0.200 116 N C -0.335 175.145 175.510 -0.050 0.000 1.163 116 N CA 0.326 53.351 53.050 -0.041 0.000 0.891 116 N CB 0.935 39.407 38.487 -0.024 0.000 1.067 116 N HN -0.016 nan 8.380 nan 0.000 0.497 117 T N 2.108 116.608 114.554 -0.090 0.000 2.738 117 T HA 0.209 4.565 4.350 0.010 0.000 0.293 117 T C 0.611 175.283 174.700 -0.047 0.000 0.913 117 T CA -0.149 61.910 62.100 -0.067 0.000 1.103 117 T CB 1.320 70.136 68.868 -0.086 0.000 0.880 117 T HN -0.223 nan 8.240 nan 0.000 0.526 118 V N 4.653 124.559 119.914 -0.013 0.000 2.637 118 V HA 0.135 4.261 4.120 0.010 0.000 0.296 118 V C 0.425 176.529 176.094 0.017 0.000 1.046 118 V CA -0.338 61.967 62.300 0.009 0.000 1.066 118 V CB 1.040 32.879 31.823 0.027 0.000 0.968 118 V HN 0.640 nan 8.190 nan 0.000 0.483 119 V N 5.218 125.155 119.914 0.037 0.000 2.350 119 V HA 0.361 4.487 4.120 0.010 0.000 0.285 119 V C 0.006 176.150 176.094 0.083 0.000 1.014 119 V CA -0.900 61.438 62.300 0.064 0.000 0.831 119 V CB 1.453 33.329 31.823 0.088 0.000 1.000 119 V HN 0.848 nan 8.190 nan 0.000 0.433 120 N N 2.659 121.397 118.700 0.063 0.000 2.514 120 N HA 0.265 5.011 4.740 0.010 0.000 0.277 120 N C -0.569 174.982 175.510 0.068 0.000 1.126 120 N CA -0.163 52.896 53.050 0.014 0.000 0.978 120 N CB 0.850 39.329 38.487 -0.012 0.000 1.106 120 N HN 0.770 nan 8.380 nan 0.000 0.461 121 H N 1.837 120.830 119.070 -0.128 0.000 2.762 121 H HA 0.337 4.899 4.556 0.010 0.000 0.310 121 H C -1.113 173.966 175.328 -0.414 0.000 1.004 121 H CA -0.586 55.378 56.048 -0.139 0.000 1.267 121 H CB -0.132 29.574 29.762 -0.093 0.000 1.437 121 H HN 0.306 nan 8.280 nan 0.000 0.498 122 F N 5.416 124.972 119.950 -0.656 0.000 2.445 122 F HA 0.183 4.717 4.527 0.010 0.000 0.359 122 F C 0.044 175.461 175.800 -0.639 0.000 1.101 122 F CA -0.195 57.486 58.000 -0.531 0.000 1.177 122 F CB 0.072 38.914 39.000 -0.264 0.000 1.110 122 F HN 0.476 nan 8.300 nan 0.000 0.522 123 F N 3.419 123.310 119.950 -0.098 0.000 2.607 123 F HA -0.052 4.481 4.527 0.010 0.000 0.374 123 F C 1.624 177.518 175.800 0.157 0.000 1.104 123 F CA -0.153 57.839 58.000 -0.012 0.000 1.296 123 F CB 0.251 39.179 39.000 -0.119 0.000 1.085 123 F HN 0.529 nan 8.300 nan 0.000 0.584 124 D N 1.020 121.756 120.400 0.560 0.000 2.133 124 D HA -0.141 4.505 4.640 0.010 0.000 0.192 124 D C 0.634 177.091 176.300 0.260 0.000 1.001 124 D CA 1.596 55.807 54.000 0.351 0.000 0.844 124 D CB -0.162 40.840 40.800 0.338 0.000 0.944 124 D HN 0.413 nan 8.370 nan 0.000 0.447 125 T N 1.183 115.914 114.554 0.296 0.000 2.861 125 T HA 0.416 4.772 4.350 0.010 0.000 0.287 125 T C -2.597 172.213 174.700 0.183 0.000 1.003 125 T CA -1.462 60.752 62.100 0.189 0.000 0.977 125 T CB 2.492 71.434 68.868 0.123 0.000 0.996 125 T HN -0.231 nan 8.240 nan 0.000 0.448 126 P HA 0.209 nan 4.420 nan 0.000 0.266 126 P C -0.728 176.561 177.300 -0.019 0.000 1.193 126 P CA -0.073 63.106 63.100 0.132 0.000 0.770 126 P CB 0.399 32.171 31.700 0.120 0.000 0.836 127 I N 2.596 123.094 120.570 -0.120 0.000 2.378 127 I HA 0.335 4.511 4.170 0.010 0.000 0.291 127 I C 0.636 176.651 176.117 -0.170 0.000 0.992 127 I CA -0.924 60.148 61.300 -0.379 0.000 1.154 127 I CB 1.635 39.092 38.000 -0.904 0.000 1.315 127 I HN 0.155 nan 8.210 nan 0.000 0.448 128 R N 5.530 125.932 120.500 -0.163 0.000 2.202 128 R HA 0.755 5.101 4.340 0.010 0.000 0.334 128 R C -1.120 175.161 176.300 -0.031 0.000 1.036 128 R CA -0.078 55.997 56.100 -0.042 0.000 0.878 128 R CB 0.925 31.206 30.300 -0.031 0.000 1.067 128 R HN 0.770 nan 8.270 nan 0.000 0.457 129 A N 3.784 126.649 122.820 0.076 0.000 2.612 129 A HA 0.439 4.766 4.320 0.010 0.000 0.293 129 A C -0.274 177.392 177.584 0.137 0.000 1.075 129 A CA -0.780 51.291 52.037 0.057 0.000 0.680 129 A CB 1.536 20.459 19.000 -0.128 0.000 1.279 129 A HN 0.792 nan 8.150 nan 0.000 0.411 130 R N 0.026 120.538 120.500 0.019 0.000 2.087 130 R HA 0.254 4.600 4.340 0.010 0.000 0.216 130 R C 0.019 176.327 176.300 0.014 0.000 1.114 130 R CA 1.093 57.212 56.100 0.032 0.000 1.002 130 R CB 0.146 30.437 30.300 -0.014 0.000 0.903 130 R HN 0.644 nan 8.270 nan 0.000 0.445 131 S N 0.129 115.746 115.700 -0.138 0.000 2.536 131 S HA 0.545 5.021 4.470 0.010 0.000 0.298 131 S C -0.864 173.552 174.600 -0.306 0.000 1.083 131 S CA -0.636 57.480 58.200 -0.139 0.000 0.995 131 S CB 2.407 65.619 63.200 0.021 0.000 1.058 131 S HN 0.174 nan 8.310 nan 0.000 0.488 132 I N 1.272 121.704 120.570 -0.230 0.000 2.752 132 I HA 0.745 4.921 4.170 0.010 0.000 0.295 132 I C -1.575 174.543 176.117 0.002 0.000 1.219 132 I CA -0.570 60.570 61.300 -0.267 0.000 1.030 132 I CB 1.675 39.117 38.000 -0.929 0.000 1.259 132 I HN 0.779 nan 8.210 nan 0.000 0.423 133 A N 7.408 130.382 122.820 0.256 0.000 2.422 133 A HA 0.757 5.083 4.320 0.010 0.000 0.302 133 A C -1.310 176.530 177.584 0.427 0.000 1.041 133 A CA -0.488 51.728 52.037 0.298 0.000 0.708 133 A CB 1.275 20.418 19.000 0.238 0.000 1.257 133 A HN 0.596 nan 8.150 nan 0.000 0.414 134 I N 3.063 123.837 120.570 0.340 0.000 2.315 134 I HA 0.259 4.435 4.170 0.010 0.000 0.291 134 I C -0.351 175.931 176.117 0.274 0.000 1.006 134 I CA -0.099 61.404 61.300 0.338 0.000 1.265 134 I CB 0.763 38.848 38.000 0.142 0.000 1.387 134 I HN 0.592 nan 8.210 nan 0.000 0.475 135 H N 6.969 126.242 119.070 0.338 0.000 2.725 135 H HA 0.278 4.841 4.556 0.011 0.000 0.283 135 H C -2.390 173.147 175.328 0.348 0.000 1.110 135 H CA -1.905 54.335 56.048 0.321 0.000 1.289 135 H CB 1.088 31.003 29.762 0.255 0.000 1.400 135 H HN 0.225 nan 8.280 nan 0.000 0.493 136 P HA -0.039 nan 4.420 nan 0.000 0.262 136 P C 0.578 178.154 177.300 0.460 0.000 1.182 136 P CA 0.387 63.729 63.100 0.404 0.000 0.761 136 P CB 1.054 32.908 31.700 0.257 0.000 0.795 137 L N 1.420 122.912 121.223 0.447 0.000 2.467 137 L HA 0.187 4.533 4.340 0.010 0.000 0.213 137 L C 1.024 178.022 176.870 0.214 0.000 1.053 137 L CA 0.695 55.741 54.840 0.343 0.000 0.847 137 L CB -0.020 42.162 42.059 0.206 0.000 1.075 137 L HN 0.414 nan 8.230 nan 0.000 0.479 138 T N -2.608 112.056 114.554 0.183 0.000 2.903 138 T HA 0.551 4.907 4.350 0.010 0.000 0.299 138 T C -1.525 173.247 174.700 0.120 0.000 1.093 138 T CA -0.643 61.347 62.100 -0.183 0.000 1.002 138 T CB 2.154 70.922 68.868 -0.166 0.000 1.127 138 T HN 0.226 nan 8.240 nan 0.000 0.488 139 W N 0.392 121.688 121.300 -0.006 0.000 3.074 139 W HA 0.742 5.407 4.660 0.008 0.000 0.332 139 W C -1.545 174.873 176.519 -0.169 0.000 1.253 139 W CA -1.039 56.269 57.345 -0.062 0.000 1.180 139 W CB 0.948 30.348 29.460 -0.101 0.000 1.445 139 W HN 0.794 nan 8.180 nan 0.000 0.573 140 N N 0.670 119.275 118.700 -0.158 0.000 2.444 140 N HA 0.492 5.239 4.740 0.010 0.000 0.262 140 N C 0.768 176.071 175.510 -0.344 0.000 0.974 140 N CA 0.938 53.717 53.050 -0.453 0.000 0.933 140 N CB 1.509 39.273 38.487 -1.203 0.000 1.137 140 N HN 1.183 nan 8.380 nan 0.000 0.498 141 G N 2.125 110.845 108.800 -0.133 0.000 3.329 141 G HA2 -0.297 3.669 3.960 0.010 0.000 0.220 141 G HA3 -0.297 3.669 3.960 0.010 0.000 0.220 141 G C -0.110 174.834 174.900 0.073 0.000 1.358 141 G CA 0.735 45.788 45.100 -0.078 0.000 0.856 141 G HN 0.876 nan 8.290 nan 0.000 0.551 142 H N -1.004 118.013 119.070 -0.090 0.000 3.003 142 H HA 0.604 5.171 4.556 0.018 0.000 0.327 142 H C -0.571 174.537 175.328 -0.368 0.000 1.353 142 H CA -0.756 55.144 56.048 -0.247 0.000 1.142 142 H CB 0.882 30.466 29.762 -0.296 0.000 1.864 142 H HN 0.308 nan 8.280 nan 0.000 0.529 143 I N 3.360 123.369 120.570 -0.934 0.000 2.357 143 I HA 0.180 4.356 4.170 0.010 0.000 0.300 143 I C -0.519 175.320 176.117 -0.462 0.000 1.159 143 I CA 0.611 61.477 61.300 -0.723 0.000 1.339 143 I CB -0.307 37.097 38.000 -0.993 0.000 1.458 143 I HN 0.327 nan 8.210 nan 0.000 0.577 144 S N 7.183 122.748 115.700 -0.225 0.000 2.575 144 S HA 0.834 5.310 4.470 0.010 0.000 0.278 144 S C -0.694 173.895 174.600 -0.017 0.000 1.139 144 S CA -0.738 57.361 58.200 -0.168 0.000 0.954 144 S CB 2.259 65.417 63.200 -0.070 0.000 1.054 144 S HN 0.438 nan 8.310 nan 0.000 0.483 145 L N -0.117 121.125 121.223 0.032 0.000 2.671 145 L HA 0.797 5.143 4.340 0.010 0.000 0.259 145 L C -1.145 175.808 176.870 0.137 0.000 1.021 145 L CA -0.955 53.955 54.840 0.118 0.000 0.871 145 L CB 1.422 43.561 42.059 0.134 0.000 1.472 145 L HN 0.539 nan 8.230 nan 0.000 0.410 146 R N 0.206 120.765 120.500 0.097 0.000 2.803 146 R HA 0.962 5.308 4.340 0.010 0.000 0.276 146 R C -1.071 175.235 176.300 0.010 0.000 0.978 146 R CA -0.275 55.869 56.100 0.073 0.000 0.939 146 R CB 2.018 32.372 30.300 0.089 0.000 1.179 146 R HN 1.085 nan 8.270 nan 0.000 0.472 147 C N -0.877 118.400 119.300 -0.039 0.000 3.332 147 C HA 0.831 5.297 4.460 0.010 0.000 0.329 147 C C -1.285 173.589 174.990 -0.193 0.000 1.434 147 C CA -0.833 58.091 59.018 -0.155 0.000 1.314 147 C CB 1.706 29.291 27.740 -0.257 0.000 1.664 147 C HN 0.876 nan 8.230 nan 0.000 0.457 148 E N -0.521 119.477 120.200 -0.336 0.000 2.392 148 E HA 0.765 5.122 4.350 0.010 0.000 0.279 148 E C -2.112 174.127 176.600 -0.601 0.000 0.964 148 E CA -0.359 55.800 56.400 -0.401 0.000 0.777 148 E CB 1.481 30.924 29.700 -0.429 0.000 1.249 148 E HN 0.596 nan 8.360 nan 0.000 0.449 149 F N 2.335 122.140 119.950 -0.242 0.000 2.495 149 F HA 0.518 5.052 4.527 0.012 0.000 0.327 149 F C -0.747 174.883 175.800 -0.284 0.000 1.103 149 F CA -0.649 57.325 58.000 -0.043 0.000 0.949 149 F CB 1.375 40.536 39.000 0.269 0.000 1.142 149 F HN 0.335 nan 8.300 nan 0.000 0.457 150 Y N 0.819 121.250 120.300 0.217 0.000 2.328 150 Y HA 0.519 5.075 4.550 0.009 0.000 0.337 150 Y C 0.326 176.239 175.900 0.022 0.000 0.966 150 Y CA -1.031 57.107 58.100 0.063 0.000 1.136 150 Y CB 1.847 40.291 38.460 -0.028 0.000 1.170 150 Y HN 0.570 nan 8.280 nan 0.000 0.470 151 T N -0.094 114.482 114.554 0.037 0.000 2.924 151 T HA 0.405 4.761 4.350 0.010 0.000 0.291 151 T C -0.429 174.251 174.700 -0.034 0.000 1.045 151 T CA -1.244 60.785 62.100 -0.118 0.000 1.015 151 T CB 1.506 70.139 68.868 -0.390 0.000 1.103 151 T HN 0.380 nan 8.240 nan 0.000 0.496 152 Q N 1.501 121.276 119.800 -0.043 0.000 2.395 152 Q HA 0.240 4.586 4.340 0.010 0.000 0.271 152 Q C -2.249 173.729 176.000 -0.037 0.000 1.026 152 Q CA -1.383 54.410 55.803 -0.016 0.000 0.900 152 Q CB -0.105 28.625 28.738 -0.013 0.000 1.266 152 Q HN 0.509 nan 8.270 nan 0.000 0.430 153 P HA -0.079 nan 4.420 nan 0.000 0.265 153 P C -0.473 176.808 177.300 -0.030 0.000 1.187 153 P CA 0.134 63.223 63.100 -0.019 0.000 0.766 153 P CB 0.347 32.044 31.700 -0.005 0.000 0.820 154 V N 0.585 120.478 119.914 -0.034 0.000 2.834 154 V HA 0.617 4.743 4.120 0.010 0.000 0.313 154 V C -0.340 175.743 176.094 -0.019 0.000 1.060 154 V CA -0.664 61.617 62.300 -0.032 0.000 0.989 154 V CB 1.546 33.345 31.823 -0.039 0.000 1.041 154 V HN 0.318 nan 8.190 nan 0.000 0.459 155 Q N 1.454 121.244 119.800 -0.016 0.000 2.377 155 Q HA 0.722 5.068 4.340 0.010 0.000 0.271 155 Q C -0.741 175.254 176.000 -0.007 0.000 1.077 155 Q CA -0.186 55.611 55.803 -0.011 0.000 0.820 155 Q CB 2.097 30.827 28.738 -0.013 0.000 1.347 155 Q HN 1.009 nan 8.270 nan 0.000 0.444 156 S N 0.817 116.516 115.700 -0.002 0.000 2.561 156 S HA 0.763 5.239 4.470 0.010 0.000 0.303 156 S C -1.151 173.457 174.600 0.013 0.000 1.110 156 S CA -0.502 57.702 58.200 0.007 0.000 1.034 156 S CB 0.530 63.737 63.200 0.012 0.000 1.010 156 S HN 0.600 nan 8.310 nan 0.000 0.482 157 S N 3.089 118.801 115.700 0.020 0.000 2.532 157 S HA 0.847 5.323 4.470 0.010 0.000 0.301 157 S C -0.959 173.682 174.600 0.069 0.000 1.083 157 S CA -0.687 57.529 58.200 0.027 0.000 1.025 157 S CB 1.552 64.757 63.200 0.008 0.000 1.056 157 S HN 0.537 nan 8.310 nan 0.000 0.494 158 V N 2.168 122.151 119.914 0.116 0.000 2.444 158 V HA 0.593 4.720 4.120 0.010 0.000 0.294 158 V C -0.336 175.929 176.094 0.285 0.000 1.022 158 V CA -0.398 62.035 62.300 0.222 0.000 0.850 158 V CB 1.708 33.738 31.823 0.345 0.000 0.992 158 V HN 1.076 nan 8.190 nan 0.000 0.426 159 T N 4.971 119.662 114.554 0.228 0.000 2.829 159 T HA 0.567 4.923 4.350 0.010 0.000 0.280 159 T C -0.705 174.101 174.700 0.177 0.000 0.999 159 T CA -0.574 61.637 62.100 0.185 0.000 0.983 159 T CB 1.621 70.542 68.868 0.089 0.000 0.968 159 T HN 0.674 nan 8.240 nan 0.000 0.446 160 Q N 1.637 121.535 119.800 0.162 0.000 2.330 160 Q HA 0.592 4.938 4.340 0.010 0.000 0.269 160 Q C -1.126 174.900 176.000 0.044 0.000 1.022 160 Q CA -0.812 55.017 55.803 0.044 0.000 0.796 160 Q CB 2.608 31.250 28.738 -0.160 0.000 1.271 160 Q HN 0.373 nan 8.270 nan 0.000 0.450 161 V N 1.608 121.492 119.914 -0.050 0.000 2.439 161 V HA 0.660 4.786 4.120 0.010 0.000 0.282 161 V C 0.310 176.162 176.094 -0.404 0.000 1.039 161 V CA -0.385 61.792 62.300 -0.204 0.000 0.913 161 V CB 1.558 33.316 31.823 -0.108 0.000 0.983 161 V HN 0.859 nan 8.190 nan 0.000 0.460 162 G N 3.123 111.312 108.800 -1.019 0.000 2.530 162 G HA2 0.713 4.679 3.960 0.010 0.000 0.316 162 G HA3 0.713 4.679 3.960 0.010 0.000 0.316 162 G C -0.684 173.960 174.900 -0.428 0.000 1.298 162 G CA -0.349 44.232 45.100 -0.865 0.000 0.948 162 G HN 1.038 nan 8.290 nan 0.000 0.486 163 A N 2.380 125.128 122.820 -0.120 0.000 2.324 163 A HA 0.708 5.034 4.320 0.010 0.000 0.330 163 A C 0.045 177.676 177.584 0.078 0.000 1.165 163 A CA -0.396 51.634 52.037 -0.011 0.000 0.813 163 A CB 0.574 19.568 19.000 -0.011 0.000 1.197 163 A HN 0.846 nan 8.150 nan 0.000 0.484 164 D N 0.286 120.757 120.400 0.118 0.000 2.775 164 D HA -0.120 4.526 4.640 0.010 0.000 0.235 164 D C -0.175 176.257 176.300 0.220 0.000 1.120 164 D CA 0.700 54.784 54.000 0.139 0.000 0.708 164 D CB -1.537 39.300 40.800 0.062 0.000 1.084 164 D HN 0.380 nan 8.370 nan 0.000 0.434 165 I N 0.627 121.382 120.570 0.308 0.000 2.598 165 I HA 0.142 4.318 4.170 0.010 0.000 0.284 165 I C 0.579 177.014 176.117 0.530 0.000 1.140 165 I CA 0.019 61.545 61.300 0.378 0.000 1.420 165 I CB -0.493 37.730 38.000 0.372 0.000 1.387 165 I HN 0.036 nan 8.210 nan 0.000 0.553 166 Y N 5.080 125.516 120.300 0.228 0.000 2.477 166 Y HA 0.254 4.810 4.550 0.010 0.000 0.347 166 Y C 1.398 177.237 175.900 -0.102 0.000 0.981 166 Y CA -0.995 57.124 58.100 0.033 0.000 1.033 166 Y CB 1.900 40.371 38.460 0.019 0.000 1.245 166 Y HN 0.732 nan 8.280 nan 0.000 0.455 167 T N 0.663 114.642 114.554 -0.958 0.000 2.833 167 T HA 0.340 4.696 4.350 0.010 0.000 0.269 167 T C 0.824 175.118 174.700 -0.677 0.000 1.054 167 T CA 0.908 62.520 62.100 -0.814 0.000 1.135 167 T CB -0.776 67.577 68.868 -0.858 0.000 0.869 167 T HN 1.748 nan 8.240 nan 0.000 0.466 168 G N 1.170 109.312 108.800 -1.096 0.000 2.770 168 G HA2 0.075 4.041 3.960 0.010 0.000 0.686 168 G HA3 0.075 4.041 3.960 0.010 0.000 0.686 168 G C -1.344 173.165 174.900 -0.652 0.000 1.180 168 G CA -0.681 44.052 45.100 -0.610 0.000 0.767 168 G HN 0.338 nan 8.290 nan 0.000 0.646 169 D N 0.843 121.093 120.400 -0.251 0.000 2.506 169 D HA 0.235 4.881 4.640 0.010 0.000 0.234 169 D C 1.351 177.278 176.300 -0.621 0.000 1.143 169 D CA 1.098 54.907 54.000 -0.318 0.000 0.871 169 D CB 0.364 41.166 40.800 0.003 0.000 1.190 169 D HN 0.896 nan 8.370 nan 0.000 0.459 170 N N 0.627 118.526 118.700 -1.336 0.000 2.699 170 N HA -0.222 4.525 4.740 0.010 0.000 0.256 170 N C -0.236 175.002 175.510 -0.454 0.000 0.993 170 N CA 0.516 53.032 53.050 -0.890 0.000 0.759 170 N CB -1.135 37.084 38.487 -0.447 0.000 0.906 170 N HN 0.543 nan 8.380 nan 0.000 0.541 171 C N -1.508 117.525 119.300 -0.444 0.000 2.640 171 C HA 0.734 5.200 4.460 0.010 0.000 0.330 171 C C 2.259 177.144 174.990 -0.176 0.000 1.416 171 C CA -0.116 58.731 59.018 -0.284 0.000 2.396 171 C CB 0.166 27.719 27.740 -0.312 0.000 2.330 171 C HN 0.617 nan 8.230 nan 0.000 0.704 172 A N 0.100 122.853 122.820 -0.113 0.000 2.209 172 A HA 0.122 4.448 4.320 0.010 0.000 0.212 172 A C 1.945 179.511 177.584 -0.030 0.000 1.158 172 A CA 0.774 52.776 52.037 -0.058 0.000 0.742 172 A CB -0.724 18.257 19.000 -0.032 0.000 0.790 172 A HN 0.880 nan 8.150 nan 0.000 0.472 173 L N -0.684 120.517 121.223 -0.037 0.000 2.456 173 L HA -0.073 4.273 4.340 0.010 0.000 0.224 173 L C 1.804 178.660 176.870 -0.024 0.000 1.148 173 L CA 0.805 55.641 54.840 -0.008 0.000 0.825 173 L CB -0.456 41.602 42.059 -0.001 0.000 0.937 173 L HN 0.337 nan 8.230 nan 0.000 0.450 174 N N -0.637 118.032 118.700 -0.052 0.000 2.322 174 N HA -0.019 4.727 4.740 0.010 0.000 0.194 174 N C 0.193 175.692 175.510 -0.017 0.000 1.126 174 N CA 0.170 53.200 53.050 -0.034 0.000 0.845 174 N CB 0.357 38.806 38.487 -0.063 0.000 0.976 174 N HN 0.113 nan 8.380 nan 0.000 0.475 175 T N -2.278 112.266 114.554 -0.016 0.000 2.841 175 T HA 0.607 4.963 4.350 0.010 0.000 0.296 175 T C -0.106 174.595 174.700 0.003 0.000 1.166 175 T CA 0.148 62.245 62.100 -0.006 0.000 1.007 175 T CB 0.901 69.763 68.868 -0.011 0.000 1.253 175 T HN 0.300 nan 8.240 nan 0.000 0.511 176 G N 1.627 110.431 108.800 0.007 0.000 2.693 176 G HA2 0.223 4.189 3.960 0.010 0.000 0.226 176 G HA3 0.223 4.189 3.960 0.010 0.000 0.226 176 G C -0.190 174.722 174.900 0.020 0.000 1.354 176 G CA 0.343 45.452 45.100 0.015 0.000 0.873 176 G HN 2.138 nan 8.290 nan 0.000 0.562 177 S N -1.579 114.140 115.700 0.031 0.000 2.615 177 S HA 0.988 5.464 4.470 0.010 0.000 0.269 177 S C 0.721 175.359 174.600 0.062 0.000 1.161 177 S CA 0.633 58.856 58.200 0.040 0.000 0.817 177 S CB 1.391 64.608 63.200 0.029 0.000 1.131 177 S HN 3.260 nan 8.310 nan 0.000 0.467 178 G N 1.117 109.969 108.800 0.086 0.000 2.725 178 G HA2 -0.079 3.887 3.960 0.010 0.000 0.220 178 G HA3 -0.079 3.887 3.960 0.010 0.000 0.220 178 G C -1.063 173.938 174.900 0.168 0.000 1.357 178 G CA -0.537 44.635 45.100 0.120 0.000 0.866 178 G HN 0.962 nan 8.290 nan 0.000 0.548 179 K N 0.948 121.452 120.400 0.174 0.000 2.436 179 K HA 0.313 4.639 4.320 0.010 0.000 0.282 179 K C 0.548 177.238 176.600 0.149 0.000 1.044 179 K CA 0.527 56.929 56.287 0.192 0.000 1.028 179 K CB 0.637 33.197 32.500 0.101 0.000 0.919 179 K HN 0.559 nan 8.250 nan 0.000 0.474 180 R N 1.852 122.468 120.500 0.194 0.000 2.725 180 R HA 0.203 4.549 4.340 0.010 0.000 0.277 180 R C -0.738 175.685 176.300 0.205 0.000 0.987 180 R CA -0.713 55.478 56.100 0.152 0.000 0.901 180 R CB 2.274 32.646 30.300 0.121 0.000 1.207 180 R HN 0.771 nan 8.270 nan 0.000 0.463 181 E N 0.770 121.067 120.200 0.162 0.000 2.393 181 E HA 0.593 4.949 4.350 0.010 0.000 0.273 181 E C -1.366 175.327 176.600 0.154 0.000 0.918 181 E CA -1.018 55.505 56.400 0.205 0.000 0.773 181 E CB 2.297 32.106 29.700 0.182 0.000 1.275 181 E HN 0.141 nan 8.360 nan 0.000 0.451 182 V N 1.759 121.793 119.914 0.201 0.000 2.483 182 V HA 0.290 4.416 4.120 0.010 0.000 0.297 182 V C -0.722 175.501 176.094 0.215 0.000 1.027 182 V CA -0.808 61.586 62.300 0.158 0.000 0.855 182 V CB 1.699 33.587 31.823 0.108 0.000 0.995 182 V HN 0.589 nan 8.190 nan 0.000 0.424 183 V N 5.879 125.868 119.914 0.125 0.000 2.398 183 V HA 0.498 4.624 4.120 0.010 0.000 0.286 183 V C -0.239 175.895 176.094 0.067 0.000 1.026 183 V CA -0.488 61.865 62.300 0.088 0.000 0.868 183 V CB 1.911 33.757 31.823 0.038 0.000 0.982 183 V HN 0.604 nan 8.190 nan 0.000 0.443 184 V N 7.575 127.523 119.914 0.057 0.000 2.376 184 V HA 0.371 4.497 4.120 0.010 0.000 0.287 184 V C -2.458 173.570 176.094 -0.111 0.000 1.015 184 V CA -2.022 60.292 62.300 0.022 0.000 0.834 184 V CB 1.796 33.700 31.823 0.135 0.000 1.001 184 V HN 0.724 nan 8.190 nan 0.000 0.428 185 P HA 0.246 nan 4.420 nan 0.000 0.271 185 P C -0.767 176.339 177.300 -0.323 0.000 1.216 185 P CA 0.042 63.003 63.100 -0.232 0.000 0.771 185 P CB 0.879 32.487 31.700 -0.153 0.000 0.864 186 V N 4.190 123.758 119.914 -0.578 0.000 2.540 186 V HA 0.387 4.513 4.120 0.010 0.000 0.302 186 V C 0.078 175.780 176.094 -0.654 0.000 1.035 186 V CA -0.562 61.333 62.300 -0.676 0.000 0.873 186 V CB 1.862 32.932 31.823 -1.254 0.000 0.992 186 V HN 0.406 nan 8.190 nan 0.000 0.428 187 K N 3.556 123.718 120.400 -0.398 0.000 2.274 187 K HA 0.596 4.922 4.320 0.010 0.000 0.262 187 K C -0.955 175.526 176.600 -0.198 0.000 0.961 187 K CA -0.623 55.465 56.287 -0.331 0.000 0.833 187 K CB 0.968 33.375 32.500 -0.155 0.000 1.102 187 K HN 0.421 nan 8.250 nan 0.000 0.436 188 F N 2.364 122.299 119.950 -0.025 0.000 2.553 188 F HA -0.037 4.496 4.527 0.010 0.000 0.356 188 F C 2.086 177.835 175.800 -0.085 0.000 1.142 188 F CA 0.067 58.041 58.000 -0.044 0.000 1.322 188 F CB 0.472 39.365 39.000 -0.179 0.000 1.126 188 F HN 0.677 nan 8.300 nan 0.000 0.599 189 Q N 1.676 121.547 119.800 0.118 0.000 2.152 189 Q HA -0.148 4.198 4.340 0.010 0.000 0.206 189 Q C -0.370 175.713 176.000 0.138 0.000 0.985 189 Q CA 1.508 57.373 55.803 0.104 0.000 0.863 189 Q CB 0.037 28.854 28.738 0.132 0.000 0.904 189 Q HN 0.570 nan 8.270 nan 0.000 0.422 190 F N -1.777 118.165 119.950 -0.013 0.000 2.599 190 F HA 0.509 5.042 4.527 0.010 0.000 0.311 190 F C -1.026 174.711 175.800 -0.105 0.000 1.076 190 F CA -1.550 56.413 58.000 -0.062 0.000 0.937 190 F CB 1.116 40.056 39.000 -0.101 0.000 1.282 190 F HN -0.217 nan 8.300 nan 0.000 0.460 191 E N 2.043 122.330 120.200 0.145 0.000 2.316 191 E HA 0.237 4.593 4.350 0.010 0.000 0.275 191 E C -1.205 175.475 176.600 0.132 0.000 1.029 191 E CA -0.503 55.966 56.400 0.116 0.000 0.871 191 E CB 0.561 30.358 29.700 0.161 0.000 1.022 191 E HN 0.530 nan 8.360 nan 0.000 0.418 192 F N 2.127 122.129 119.950 0.087 0.000 2.450 192 F HA 0.158 4.691 4.527 0.010 0.000 0.339 192 F C 1.349 177.211 175.800 0.105 0.000 1.146 192 F CA 0.328 58.371 58.000 0.072 0.000 1.267 192 F CB 0.973 39.933 39.000 -0.066 0.000 1.178 192 F HN 0.668 nan 8.300 nan 0.000 0.585 193 A N 1.081 124.091 122.820 0.317 0.000 1.969 193 A HA 0.045 4.371 4.320 0.010 0.000 0.218 193 A C 0.969 178.635 177.584 0.136 0.000 1.169 193 A CA 1.673 53.822 52.037 0.185 0.000 0.635 193 A CB -0.766 18.320 19.000 0.144 0.000 0.810 193 A HN 0.740 nan 8.150 nan 0.000 0.445 194 T N -4.321 110.307 114.554 0.122 0.000 2.864 194 T HA 0.552 4.908 4.350 0.010 0.000 0.289 194 T C -0.553 174.145 174.700 -0.004 0.000 1.082 194 T CA -0.803 61.327 62.100 0.050 0.000 1.009 194 T CB 0.818 69.695 68.868 0.014 0.000 1.234 194 T HN 0.305 nan 8.240 nan 0.000 0.526 195 L N 3.312 124.514 121.223 -0.034 0.000 2.462 195 L HA 0.418 4.764 4.340 0.010 0.000 0.272 195 L C -2.137 174.609 176.870 -0.206 0.000 1.166 195 L CA -1.156 53.642 54.840 -0.070 0.000 0.880 195 L CB 0.025 42.059 42.059 -0.041 0.000 1.142 195 L HN 0.530 nan 8.230 nan 0.000 0.473 196 P HA 0.253 nan 4.420 nan 0.000 0.281 196 P C -1.512 175.603 177.300 -0.307 0.000 1.264 196 P CA -0.668 62.105 63.100 -0.544 0.000 0.824 196 P CB 1.006 32.086 31.700 -1.034 0.000 1.092 197 K N 0.363 120.593 120.400 -0.284 0.000 2.138 197 K HA 0.523 4.849 4.320 0.010 0.000 0.263 197 K C -0.773 175.698 176.600 -0.216 0.000 0.965 197 K CA -0.924 55.240 56.287 -0.204 0.000 0.868 197 K CB 1.474 33.881 32.500 -0.154 0.000 1.083 197 K HN 0.173 nan 8.250 nan 0.000 0.443 198 V N 2.092 121.875 119.914 -0.219 0.000 2.444 198 V HA 0.407 4.533 4.120 0.010 0.000 0.294 198 V C -0.372 175.610 176.094 -0.188 0.000 1.022 198 V CA -0.997 61.153 62.300 -0.250 0.000 0.850 198 V CB 1.428 32.930 31.823 -0.534 0.000 0.992 198 V HN 0.904 nan 8.190 nan 0.000 0.426 199 A N 5.194 127.954 122.820 -0.100 0.000 2.309 199 A HA 0.861 5.188 4.320 0.010 0.000 0.298 199 A C -0.914 176.649 177.584 -0.035 0.000 1.165 199 A CA -0.348 51.649 52.037 -0.067 0.000 0.821 199 A CB 0.846 19.827 19.000 -0.032 0.000 1.102 199 A HN 0.884 nan 8.150 nan 0.000 0.500 200 L N 3.567 124.750 121.223 -0.067 0.000 2.504 200 L HA 0.526 4.873 4.340 0.010 0.000 0.265 200 L C -1.457 175.335 176.870 -0.129 0.000 0.975 200 L CA -0.184 54.632 54.840 -0.042 0.000 0.864 200 L CB 1.307 43.315 42.059 -0.085 0.000 1.212 200 L HN 0.732 nan 8.230 nan 0.000 0.416 201 N N 3.727 122.375 118.700 -0.088 0.000 2.321 201 N HA 0.482 5.228 4.740 0.010 0.000 0.290 201 N C -1.116 174.347 175.510 -0.078 0.000 1.212 201 N CA -0.392 52.557 53.050 -0.169 0.000 0.767 201 N CB 1.591 40.044 38.487 -0.056 0.000 1.494 201 N HN 0.327 nan 8.380 nan 0.000 0.479 202 F N 0.929 120.946 119.950 0.112 0.000 2.484 202 F HA 0.076 4.609 4.527 0.010 0.000 0.360 202 F C 1.646 177.511 175.800 0.108 0.000 1.101 202 F CA -0.073 58.007 58.000 0.133 0.000 1.251 202 F CB 0.730 39.797 39.000 0.112 0.000 1.132 202 F HN 0.530 nan 8.300 nan 0.000 0.570 203 D N 0.337 120.928 120.400 0.319 0.000 2.500 203 D HA 0.037 4.683 4.640 0.010 0.000 0.218 203 D C -0.081 176.309 176.300 0.151 0.000 1.140 203 D CA 0.103 54.218 54.000 0.192 0.000 0.830 203 D CB 0.359 41.242 40.800 0.139 0.000 1.055 203 D HN 0.571 nan 8.370 nan 0.000 0.512 204 Q N 0.216 120.124 119.800 0.180 0.000 2.281 204 Q HA 0.540 4.886 4.340 0.010 0.000 0.263 204 Q C -1.893 174.152 176.000 0.076 0.000 0.989 204 Q CA -0.534 55.331 55.803 0.103 0.000 0.852 204 Q CB 2.051 30.838 28.738 0.081 0.000 1.337 204 Q HN 0.077 nan 8.270 nan 0.000 0.418 205 I N 2.655 123.223 120.570 -0.003 0.000 2.499 205 I HA 0.350 4.526 4.170 0.010 0.000 0.288 205 I C -1.209 174.882 176.117 -0.043 0.000 1.048 205 I CA -0.532 60.719 61.300 -0.082 0.000 1.062 205 I CB 2.068 39.948 38.000 -0.200 0.000 1.238 205 I HN 0.462 nan 8.210 nan 0.000 0.426 206 D N 6.906 127.296 120.400 -0.016 0.000 2.358 206 D HA 0.488 5.134 4.640 0.010 0.000 0.253 206 D C -1.279 175.028 176.300 0.011 0.000 1.288 206 D CA -0.139 53.862 54.000 0.002 0.000 0.950 206 D CB 1.336 42.179 40.800 0.071 0.000 1.197 206 D HN 0.657 nan 8.370 nan 0.000 0.550 207 C N 0.689 119.966 119.300 -0.038 0.000 3.239 207 C HA 0.857 5.323 4.460 0.010 0.000 0.317 207 C C -0.321 174.636 174.990 -0.055 0.000 1.310 207 C CA -0.671 58.321 59.018 -0.042 0.000 1.371 207 C CB 1.311 28.999 27.740 -0.087 0.000 1.714 207 C HN 0.416 nan 8.230 nan 0.000 0.473 208 T N 2.330 116.854 114.554 -0.050 0.000 2.824 208 T HA 0.571 4.927 4.350 0.010 0.000 0.280 208 T C -0.350 174.307 174.700 -0.072 0.000 0.995 208 T CA -0.028 62.040 62.100 -0.053 0.000 1.009 208 T CB 1.152 69.999 68.868 -0.036 0.000 0.955 208 T HN 0.947 nan 8.240 nan 0.000 0.452 209 D N 1.394 121.752 120.400 -0.069 0.000 2.357 209 D HA 0.437 5.083 4.640 0.010 0.000 0.242 209 D C -0.498 175.759 176.300 -0.072 0.000 1.153 209 D CA -0.793 53.160 54.000 -0.078 0.000 0.918 209 D CB 0.533 41.295 40.800 -0.064 0.000 1.181 209 D HN 0.619 nan 8.370 nan 0.000 0.435 210 A N 0.803 123.573 122.820 -0.083 0.000 2.332 210 A HA 0.558 4.884 4.320 0.010 0.000 0.300 210 A C 0.143 177.694 177.584 -0.056 0.000 1.153 210 A CA -0.700 51.297 52.037 -0.068 0.000 0.764 210 A CB 0.304 19.253 19.000 -0.084 0.000 1.174 210 A HN 0.721 nan 8.150 nan 0.000 0.467 211 T N 3.212 117.743 114.554 -0.038 0.000 3.639 211 T HA -0.202 4.154 4.350 0.010 0.000 0.386 211 T C 0.679 175.360 174.700 -0.030 0.000 0.764 211 T CA 1.363 63.446 62.100 -0.028 0.000 1.954 211 T CB -1.669 67.187 68.868 -0.020 0.000 1.755 211 T HN 1.247 nan 8.240 nan 0.000 0.715 212 N N -2.120 116.559 118.700 -0.035 0.000 2.936 212 N HA -0.162 4.584 4.740 0.010 0.000 0.236 212 N C 0.064 175.549 175.510 -0.041 0.000 0.930 212 N CA 1.777 54.807 53.050 -0.033 0.000 0.966 212 N CB -0.583 37.891 38.487 -0.022 0.000 1.090 212 N HN 0.803 nan 8.380 nan 0.000 0.592 213 Q N 0.701 120.467 119.800 -0.056 0.000 2.257 213 Q HA 0.480 4.827 4.340 0.010 0.000 0.255 213 Q C -0.757 175.175 176.000 -0.113 0.000 0.920 213 Q CA 0.029 55.788 55.803 -0.073 0.000 0.927 213 Q CB 1.056 29.747 28.738 -0.079 0.000 1.229 213 Q HN 0.122 nan 8.270 nan 0.000 0.433 214 T N 4.886 119.375 114.554 -0.109 0.000 2.799 214 T HA 0.567 4.923 4.350 0.010 0.000 0.286 214 T C -0.540 174.030 174.700 -0.217 0.000 0.973 214 T CA -0.493 61.520 62.100 -0.145 0.000 1.035 214 T CB 0.489 69.295 68.868 -0.102 0.000 0.932 214 T HN 0.443 nan 8.240 nan 0.000 0.469 215 R N 3.298 123.587 120.500 -0.351 0.000 2.575 215 R HA 0.501 4.847 4.340 0.010 0.000 0.292 215 R C -0.822 175.183 176.300 -0.491 0.000 1.246 215 R CA -0.451 55.237 56.100 -0.687 0.000 0.973 215 R CB 0.875 30.380 30.300 -1.325 0.000 1.187 215 R HN 0.678 nan 8.270 nan 0.000 0.478 216 I N -1.552 118.937 120.570 -0.137 0.000 2.722 216 I HA 0.893 5.069 4.170 0.010 0.000 0.295 216 I C -0.509 175.753 176.117 0.241 0.000 1.161 216 I CA -1.033 60.272 61.300 0.009 0.000 1.032 216 I CB 2.711 40.596 38.000 -0.191 0.000 1.244 216 I HN 0.491 nan 8.210 nan 0.000 0.421 217 G N 3.022 111.802 108.800 -0.033 0.000 2.690 217 G HA2 0.664 4.631 3.960 0.010 0.000 0.293 217 G HA3 0.664 4.631 3.960 0.010 0.000 0.293 217 G C -2.092 172.474 174.900 -0.556 0.000 1.399 217 G CA -0.912 43.881 45.100 -0.512 0.000 0.890 217 G HN 0.696 nan 8.290 nan 0.000 0.485 218 V N 0.181 119.896 119.914 -0.332 0.000 2.777 218 V HA 0.822 4.948 4.120 0.010 0.000 0.306 218 V C -1.480 174.575 176.094 -0.065 0.000 1.112 218 V CA -0.558 61.609 62.300 -0.222 0.000 0.917 218 V CB 2.109 33.695 31.823 -0.395 0.000 1.018 218 V HN 1.060 nan 8.190 nan 0.000 0.426 219 Q N 7.380 127.206 119.800 0.044 0.000 2.320 219 Q HA 0.666 5.012 4.340 0.010 0.000 0.272 219 Q C -3.013 172.984 176.000 -0.005 0.000 1.023 219 Q CA -1.497 54.327 55.803 0.034 0.000 0.855 219 Q CB 3.455 32.270 28.738 0.129 0.000 1.367 219 Q HN 0.506 nan 8.270 nan 0.000 0.406 220 P HA 0.373 nan 4.420 nan 0.000 0.274 220 P C -1.271 176.030 177.300 0.002 0.000 1.231 220 P CA -0.349 62.740 63.100 -0.019 0.000 0.790 220 P CB 0.837 32.332 31.700 -0.341 0.000 0.951 221 R N 1.681 122.223 120.500 0.070 0.000 2.771 221 R HA 0.367 4.713 4.340 0.010 0.000 0.274 221 R C -0.556 175.774 176.300 0.049 0.000 0.987 221 R CA -0.575 55.541 56.100 0.026 0.000 0.908 221 R CB 0.861 31.165 30.300 0.007 0.000 1.213 221 R HN 0.387 nan 8.270 nan 0.000 0.468 222 N N 1.995 120.705 118.700 0.018 0.000 2.725 222 N HA -0.206 4.540 4.740 0.010 0.000 0.251 222 N C -0.728 174.812 175.510 0.050 0.000 1.031 222 N CA 0.980 54.042 53.050 0.020 0.000 0.720 222 N CB -1.296 37.195 38.487 0.006 0.000 0.930 222 N HN 0.523 nan 8.380 nan 0.000 0.543 223 I N 0.699 121.299 120.570 0.049 0.000 2.668 223 I HA -0.022 4.154 4.170 0.010 0.000 0.285 223 I C 1.513 177.681 176.117 0.084 0.000 1.168 223 I CA 0.523 61.872 61.300 0.082 0.000 1.424 223 I CB 0.420 38.425 38.000 0.007 0.000 1.377 223 I HN 0.256 nan 8.210 nan 0.000 0.560 224 T N -0.027 114.610 114.554 0.137 0.000 2.858 224 T HA 0.261 4.617 4.350 0.010 0.000 0.285 224 T C 1.096 175.960 174.700 0.273 0.000 1.052 224 T CA -0.084 62.100 62.100 0.141 0.000 1.009 224 T CB 1.492 70.416 68.868 0.094 0.000 1.241 224 T HN 0.651 nan 8.240 nan 0.000 0.542 225 T N -1.328 113.371 114.554 0.242 0.000 2.929 225 T HA -0.000 4.356 4.350 0.010 0.000 0.271 225 T C 1.406 176.401 174.700 0.491 0.000 1.085 225 T CA 0.859 63.172 62.100 0.354 0.000 1.125 225 T CB -0.426 68.587 68.868 0.243 0.000 0.874 225 T HN 0.692 nan 8.240 nan 0.000 0.494 226 K N 0.547 121.142 120.400 0.325 0.000 2.308 226 K HA 0.467 4.793 4.320 0.010 0.000 0.197 226 K C 1.202 177.774 176.600 -0.047 0.000 1.049 226 K CA 0.358 56.776 56.287 0.218 0.000 0.991 226 K CB 0.563 33.109 32.500 0.077 0.000 0.836 226 K HN 0.513 nan 8.250 nan 0.000 0.500 227 G N 0.495 109.121 108.800 -0.290 0.000 2.335 227 G HA2 0.384 4.350 3.960 0.010 0.000 0.291 227 G HA3 0.384 4.350 3.960 0.010 0.000 0.291 227 G C -1.857 172.829 174.900 -0.357 0.000 1.261 227 G CA -0.839 43.710 45.100 -0.918 0.000 0.871 227 G HN 0.112 nan 8.290 nan 0.000 0.491 228 F N -1.810 117.827 119.950 -0.522 0.000 2.817 228 F HA 0.744 5.277 4.527 0.010 0.000 0.317 228 F C -1.996 173.657 175.800 -0.244 0.000 1.168 228 F CA -1.400 56.424 58.000 -0.295 0.000 0.911 228 F CB 1.185 40.038 39.000 -0.245 0.000 1.337 228 F HN 0.318 nan 8.300 nan 0.000 0.464 229 D N 1.561 121.932 120.400 -0.047 0.000 2.280 229 D HA 0.227 4.873 4.640 0.010 0.000 0.236 229 D C -0.948 175.360 176.300 0.014 0.000 1.082 229 D CA -0.013 53.916 54.000 -0.118 0.000 0.834 229 D CB 1.604 42.380 40.800 -0.039 0.000 1.100 229 D HN 0.866 nan 8.370 nan 0.000 0.486 230 C N 4.382 123.592 119.300 -0.151 0.000 2.322 230 C HA 0.338 4.804 4.460 0.010 0.000 0.343 230 C C -0.065 174.843 174.990 -0.137 0.000 1.190 230 C CA -0.425 58.548 59.018 -0.076 0.000 1.704 230 C CB -1.227 26.408 27.740 -0.174 0.000 2.293 230 C HN 0.301 nan 8.230 nan 0.000 0.523 231 V N 8.370 128.232 119.914 -0.087 0.000 2.318 231 V HA 0.346 4.472 4.120 0.010 0.000 0.271 231 V C -0.092 176.040 176.094 0.064 0.000 1.030 231 V CA -0.154 62.167 62.300 0.036 0.000 0.844 231 V CB 0.024 31.909 31.823 0.103 0.000 1.015 231 V HN 0.726 nan 8.190 nan 0.000 0.460 232 F N 5.595 125.664 119.950 0.199 0.000 2.384 232 F HA 0.659 5.192 4.527 0.010 0.000 0.338 232 F C 0.147 176.094 175.800 0.245 0.000 1.103 232 F CA -0.287 57.813 58.000 0.167 0.000 1.157 232 F CB 0.881 39.946 39.000 0.109 0.000 1.167 232 F HN 0.601 nan 8.300 nan 0.000 0.529 233 Y N -0.630 119.892 120.300 0.370 0.000 2.609 233 Y HA 0.745 5.301 4.550 0.010 0.000 0.336 233 Y C -0.743 175.374 175.900 0.362 0.000 1.129 233 Y CA -1.192 57.087 58.100 0.299 0.000 1.040 233 Y CB 1.596 40.196 38.460 0.233 0.000 1.310 233 Y HN 0.583 nan 8.280 nan 0.000 0.460 234 T N 0.577 115.425 114.554 0.489 0.000 2.778 234 T HA 0.759 5.115 4.350 0.010 0.000 0.293 234 T C -2.040 173.025 174.700 0.608 0.000 1.144 234 T CA -0.435 61.921 62.100 0.427 0.000 1.010 234 T CB 1.104 70.018 68.868 0.076 0.000 1.325 234 T HN 1.041 nan 8.240 nan 0.000 0.515 235 W N 0.931 122.310 121.300 0.131 0.000 2.940 235 W HA 0.688 5.354 4.660 0.010 0.000 0.394 235 W C -0.059 176.500 176.519 0.066 0.000 1.155 235 W CA -0.430 56.976 57.345 0.101 0.000 1.165 235 W CB -0.088 29.439 29.460 0.111 0.000 1.492 235 W HN 0.920 nan 8.180 nan 0.000 0.593 236 N N -0.327 118.485 118.700 0.186 0.000 1.220 236 N HA -0.282 4.464 4.740 0.010 0.000 0.114 236 N C 0.752 176.264 175.510 0.002 0.000 0.835 236 N CA 1.947 55.027 53.050 0.050 0.000 0.863 236 N CB -0.911 37.535 38.487 -0.069 0.000 0.992 236 N HN 0.793 nan 8.380 nan 0.000 0.632 237 E N 0.838 121.014 120.200 -0.040 0.000 2.474 237 E HA 0.136 4.492 4.350 0.010 0.000 0.195 237 E C -0.278 176.289 176.600 -0.055 0.000 1.039 237 E CA 0.016 56.398 56.400 -0.030 0.000 0.881 237 E CB -0.547 29.139 29.700 -0.024 0.000 0.970 237 E HN 0.356 nan 8.360 nan 0.000 0.486 238 N N 2.177 120.814 118.700 -0.105 0.000 2.454 238 N HA -0.020 4.726 4.740 0.010 0.000 0.254 238 N C -0.099 175.369 175.510 -0.069 0.000 1.228 238 N CA 0.553 53.532 53.050 -0.117 0.000 0.900 238 N CB 0.531 38.892 38.487 -0.209 0.000 1.089 238 N HN -0.229 nan 8.380 nan 0.000 0.449 239 K N 1.537 121.904 120.400 -0.054 0.000 2.307 239 K HA 0.418 4.744 4.320 0.010 0.000 0.263 239 K C -1.126 175.460 176.600 -0.023 0.000 0.973 239 K CA -0.614 55.658 56.287 -0.026 0.000 0.846 239 K CB 1.610 34.105 32.500 -0.009 0.000 1.100 239 K HN 0.193 nan 8.250 nan 0.000 0.438 240 V N 4.508 124.411 119.914 -0.019 0.000 2.409 240 V HA 0.151 4.277 4.120 0.010 0.000 0.291 240 V C 0.864 176.962 176.094 0.006 0.000 1.020 240 V CA -0.717 61.575 62.300 -0.014 0.000 0.848 240 V CB 1.039 32.836 31.823 -0.043 0.000 0.990 240 V HN 0.774 nan 8.190 nan 0.000 0.430 241 Y N 4.580 124.832 120.300 -0.079 0.000 2.153 241 Y HA 0.044 4.600 4.550 0.010 0.000 0.289 241 Y C 1.282 177.116 175.900 -0.110 0.000 1.127 241 Y CA 1.459 59.514 58.100 -0.074 0.000 1.131 241 Y CB 0.556 38.987 38.460 -0.049 0.000 0.995 241 Y HN 0.719 nan 8.280 nan 0.000 0.505 242 S N -0.699 115.062 115.700 0.101 0.000 2.570 242 S HA 0.656 5.132 4.470 0.010 0.000 0.270 242 S C -1.600 172.957 174.600 -0.071 0.000 1.149 242 S CA -0.984 57.161 58.200 -0.091 0.000 0.837 242 S CB 1.970 65.247 63.200 0.129 0.000 1.124 242 S HN 0.148 nan 8.310 nan 0.000 0.465 243 L N 0.814 121.885 121.223 -0.253 0.000 2.472 243 L HA 0.674 5.020 4.340 0.010 0.000 0.260 243 L C -0.471 176.347 176.870 -0.087 0.000 0.963 243 L CA -0.662 54.098 54.840 -0.132 0.000 0.829 243 L CB 2.513 44.509 42.059 -0.106 0.000 1.348 243 L HN 0.803 nan 8.230 nan 0.000 0.408 244 R N 1.528 122.214 120.500 0.310 0.000 2.621 244 R HA 0.899 5.245 4.340 0.010 0.000 0.292 244 R C -1.390 175.240 176.300 0.550 0.000 0.969 244 R CA -0.409 55.965 56.100 0.455 0.000 0.887 244 R CB 2.326 32.821 30.300 0.326 0.000 1.180 244 R HN 0.776 nan 8.270 nan 0.000 0.450 245 A N 2.758 125.919 122.820 0.569 0.000 2.454 245 A HA 0.553 4.879 4.320 0.010 0.000 0.302 245 A C -1.544 176.209 177.584 0.281 0.000 1.079 245 A CA -0.825 51.440 52.037 0.380 0.000 0.731 245 A CB 1.661 20.826 19.000 0.274 0.000 1.299 245 A HN 0.665 nan 8.150 nan 0.000 0.413 246 D N 0.272 120.789 120.400 0.195 0.000 2.252 246 D HA 0.570 5.217 4.640 0.010 0.000 0.245 246 D C -1.077 175.335 176.300 0.188 0.000 1.009 246 D CA 0.413 54.502 54.000 0.149 0.000 0.870 246 D CB 1.556 42.399 40.800 0.071 0.000 1.251 246 D HN 0.525 nan 8.370 nan 0.000 0.460 247 Y N -0.996 119.385 120.300 0.135 0.000 2.524 247 Y HA 0.760 5.316 4.550 0.010 0.000 0.344 247 Y C -1.257 174.703 175.900 0.101 0.000 1.012 247 Y CA -1.245 56.929 58.100 0.124 0.000 1.068 247 Y CB 1.054 39.666 38.460 0.254 0.000 1.249 247 Y HN 0.076 nan 8.280 nan 0.000 0.468 248 I N 3.175 123.891 120.570 0.243 0.000 2.468 248 I HA 0.668 4.844 4.170 0.010 0.000 0.284 248 I C -0.661 175.556 176.117 0.167 0.000 1.038 248 I CA -0.842 60.542 61.300 0.141 0.000 1.083 248 I CB 1.790 39.817 38.000 0.046 0.000 1.223 248 I HN 0.862 nan 8.210 nan 0.000 0.443 249 A N 4.085 127.032 122.820 0.212 0.000 2.303 249 A HA 0.921 5.247 4.320 0.010 0.000 0.320 249 A C -0.336 177.175 177.584 -0.122 0.000 1.192 249 A CA -0.413 51.625 52.037 0.002 0.000 0.821 249 A CB 0.844 19.835 19.000 -0.014 0.000 1.188 249 A HN 0.572 nan 8.150 nan 0.000 0.492 250 T N 1.544 115.916 114.554 -0.304 0.000 2.881 250 T HA 0.678 5.034 4.350 0.010 0.000 0.290 250 T C -0.277 174.135 174.700 -0.480 0.000 1.000 250 T CA -0.021 61.910 62.100 -0.282 0.000 0.978 250 T CB 1.613 70.407 68.868 -0.123 0.000 0.997 250 T HN 1.187 nan 8.240 nan 0.000 0.443 251 A N 3.388 125.916 122.820 -0.488 0.000 2.340 251 A HA 0.898 5.224 4.320 0.010 0.000 0.331 251 A C -0.870 176.640 177.584 -0.123 0.000 1.140 251 A CA -0.705 51.108 52.037 -0.373 0.000 0.801 251 A CB 0.800 19.531 19.000 -0.449 0.000 1.234 251 A HN 0.810 nan 8.150 nan 0.000 0.469 252 L N 2.042 123.209 121.223 -0.093 0.000 2.334 252 L HA 0.488 4.834 4.340 0.010 0.000 0.276 252 L C -0.012 176.848 176.870 -0.017 0.000 1.014 252 L CA -0.638 54.175 54.840 -0.043 0.000 0.815 252 L CB 1.294 43.324 42.059 -0.049 0.000 1.268 252 L HN 0.893 nan 8.230 nan 0.000 0.428 253 E N 0.000 120.200 120.200 -0.000 0.000 2.725 253 E HA 0.000 4.356 4.350 0.010 0.000 0.291 253 E CA 0.000 56.405 56.400 0.008 0.000 0.976 253 E CB 0.000 29.700 29.700 0.000 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440