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 2b5o_1_B DATA FIRST_RESID 111 DATA SEQUENCE SVPVNIYRPK TPFLGKCIEN YELVDEGGSG TVRHVTFDIS EGDLRYLEGQ DATA SEQUENCE SIGIIPPGED KNGKPHKLRL YSIASTRHGD MEDNKTVSLC VRQLEYQDPE DATA SEQUENCE SGETVYGVCS TYLCNLPVGT DDVKITGPVG KEMLLPDDED ATVVMLATGT DATA SEQUENCE GIAPFRAFLW RMFKEQHEDY KFKGKAWLIF GVPYTANILY KDDFEKMAAE DATA SEQUENCE NPDNFRLTYA ISREQKTADG GKVYVQSRVS EYADELFEMI QKPNTHVYMC DATA SEQUENCE GLKGMQPPID ETFTAEAEKR GLNWEEMRRS MKKEHRWHVE VY 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 111 S HA 0.000 nan 4.470 nan 0.000 0.327 111 S C 0.000 174.585 174.600 -0.025 0.000 1.055 111 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 111 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 112 V N 5.801 125.705 119.914 -0.018 0.000 2.405 112 V HA 0.461 4.575 4.120 -0.009 0.000 0.264 112 V C -2.014 174.073 176.094 -0.012 0.000 1.048 112 V CA -1.258 61.033 62.300 -0.015 0.000 0.966 112 V CB 0.454 32.274 31.823 -0.005 0.000 1.015 112 V HN 0.467 nan 8.190 nan 0.000 0.477 113 P HA 0.348 nan 4.420 nan 0.000 0.271 113 P C -0.797 176.507 177.300 0.007 0.000 1.216 113 P CA 0.089 63.185 63.100 -0.007 0.000 0.776 113 P CB 1.457 33.155 31.700 -0.003 0.000 0.881 114 V N -1.814 118.101 119.914 0.001 0.000 3.012 114 V HA 0.473 4.587 4.120 -0.009 0.000 0.307 114 V C 0.014 176.107 176.094 -0.001 0.000 1.166 114 V CA -1.076 61.228 62.300 0.007 0.000 0.974 114 V CB 1.682 33.508 31.823 0.005 0.000 1.040 114 V HN 0.628 nan 8.190 nan 0.000 0.428 115 N N 1.205 119.912 118.700 0.012 0.000 2.710 115 N HA -0.212 4.523 4.740 -0.009 0.000 0.249 115 N C 0.929 176.419 175.510 -0.033 0.000 1.059 115 N CA 1.272 54.327 53.050 0.008 0.000 0.720 115 N CB -0.838 37.650 38.487 0.001 0.000 0.983 115 N HN 0.889 nan 8.380 nan 0.000 0.544 116 I N -1.141 119.397 120.570 -0.053 0.000 2.335 116 I HA -0.229 3.935 4.170 -0.009 0.000 0.251 116 I C 0.372 176.212 176.117 -0.463 0.000 1.129 116 I CA 1.535 62.706 61.300 -0.215 0.000 1.402 116 I CB -0.117 37.784 38.000 -0.165 0.000 1.069 116 I HN 0.152 nan 8.210 nan 0.000 0.424 117 Y N 0.253 120.562 120.300 0.015 0.000 2.376 117 Y HA 0.506 5.048 4.550 -0.013 0.000 0.340 117 Y C 0.238 176.151 175.900 0.020 0.000 0.965 117 Y CA -0.929 57.191 58.100 0.033 0.000 1.078 117 Y CB 1.029 39.529 38.460 0.066 0.000 1.193 117 Y HN -0.167 nan 8.280 nan 0.000 0.452 118 R N 3.540 124.122 120.500 0.137 0.000 2.598 118 R HA 0.303 4.637 4.340 -0.009 0.000 0.279 118 R C -1.829 174.521 176.300 0.084 0.000 0.984 118 R CA -1.934 54.214 56.100 0.080 0.000 0.999 118 R CB 0.944 31.268 30.300 0.040 0.000 1.114 118 R HN 0.362 nan 8.270 nan 0.000 0.493 119 P HA -0.196 nan 4.420 nan 0.000 0.217 119 P C 0.436 177.755 177.300 0.032 0.000 1.148 119 P CA 1.467 64.590 63.100 0.038 0.000 0.828 119 P CB 0.191 31.905 31.700 0.024 0.000 0.783 120 K N -0.691 119.728 120.400 0.032 0.000 2.009 120 K HA -0.060 4.255 4.320 -0.009 0.000 0.210 120 K C 0.364 176.984 176.600 0.034 0.000 1.049 120 K CA 1.368 57.670 56.287 0.025 0.000 0.929 120 K CB -0.703 31.810 32.500 0.023 0.000 0.714 120 K HN 0.184 nan 8.250 nan 0.000 0.440 121 T N 3.001 117.592 114.554 0.061 0.000 3.317 121 T HA 0.206 4.550 4.350 -0.009 0.000 0.361 121 T C -2.551 172.235 174.700 0.143 0.000 1.499 121 T CA -1.283 60.865 62.100 0.080 0.000 1.529 121 T CB 1.534 70.454 68.868 0.086 0.000 0.997 121 T HN 0.056 nan 8.240 nan 0.000 0.624 122 P HA 0.228 nan 4.420 nan 0.000 0.272 122 P C -0.134 177.159 177.300 -0.011 0.000 1.240 122 P CA -0.654 62.491 63.100 0.075 0.000 0.791 122 P CB 0.731 32.422 31.700 -0.015 0.000 0.978 123 F N 1.277 120.948 119.950 -0.465 0.000 2.471 123 F HA 0.209 4.732 4.527 -0.007 0.000 0.353 123 F C -0.102 175.484 175.800 -0.358 0.000 1.113 123 F CA -0.221 57.352 58.000 -0.712 0.000 1.262 123 F CB 0.135 38.313 39.000 -1.369 0.000 1.146 123 F HN 0.054 nan 8.300 nan 0.000 0.578 124 L N 6.576 127.049 121.223 -1.251 0.000 2.277 124 L HA 0.452 4.786 4.340 -0.009 0.000 0.284 124 L C 0.523 176.738 176.870 -1.092 0.000 1.028 124 L CA -0.550 53.780 54.840 -0.850 0.000 0.835 124 L CB 0.516 42.260 42.059 -0.524 0.000 1.215 124 L HN 0.815 nan 8.230 nan 0.000 0.425 125 G N 2.506 110.958 108.800 -0.580 0.000 2.521 125 G HA2 0.481 4.435 3.960 -0.009 0.000 0.323 125 G HA3 0.481 4.435 3.960 -0.009 0.000 0.323 125 G C -1.225 173.640 174.900 -0.058 0.000 1.211 125 G CA -0.494 44.485 45.100 -0.202 0.000 0.979 125 G HN 0.459 nan 8.290 nan 0.000 0.490 126 K N -0.473 119.997 120.400 0.117 0.000 2.376 126 K HA 0.362 4.677 4.320 -0.009 0.000 0.257 126 K C -0.837 175.917 176.600 0.257 0.000 0.939 126 K CA -0.683 55.687 56.287 0.138 0.000 0.809 126 K CB 1.624 34.172 32.500 0.081 0.000 1.121 126 K HN 0.493 nan 8.250 nan 0.000 0.425 127 C N 7.474 126.914 119.300 0.235 0.000 2.663 127 C HA 0.210 4.664 4.460 -0.009 0.000 0.398 127 C C 1.625 176.599 174.990 -0.026 0.000 1.356 127 C CA -0.432 58.620 59.018 0.057 0.000 1.629 127 C CB -1.783 25.953 27.740 -0.007 0.000 2.402 127 C HN 0.900 nan 8.230 nan 0.000 0.598 128 I N 2.686 123.213 120.570 -0.072 0.000 4.070 128 I HA 0.362 4.526 4.170 -0.009 0.000 0.328 128 I C 0.375 176.465 176.117 -0.044 0.000 1.298 128 I CA 0.134 61.415 61.300 -0.032 0.000 1.173 128 I CB -0.248 37.756 38.000 0.007 0.000 1.051 128 I HN 0.795 nan 8.210 nan 0.000 0.409 129 E N 1.556 121.688 120.200 -0.115 0.000 2.390 129 E HA 0.400 4.744 4.350 -0.009 0.000 0.280 129 E C -1.603 174.911 176.600 -0.144 0.000 0.992 129 E CA -0.919 55.453 56.400 -0.046 0.000 0.790 129 E CB 1.543 31.294 29.700 0.084 0.000 1.248 129 E HN 0.085 nan 8.360 nan 0.000 0.447 130 N N 1.908 120.577 118.700 -0.051 0.000 2.699 130 N HA 0.196 4.931 4.740 -0.009 0.000 0.271 130 N C -2.221 173.289 175.510 -0.001 0.000 1.216 130 N CA -0.330 52.635 53.050 -0.141 0.000 0.844 130 N CB 0.797 39.184 38.487 -0.167 0.000 1.462 130 N HN 0.615 nan 8.380 nan 0.000 0.555 131 Y N 0.251 120.535 120.300 -0.027 0.000 2.576 131 Y HA 0.764 5.308 4.550 -0.009 0.000 0.346 131 Y C -0.048 175.843 175.900 -0.016 0.000 1.018 131 Y CA -1.328 56.762 58.100 -0.017 0.000 1.050 131 Y CB 0.834 39.293 38.460 -0.002 0.000 1.280 131 Y HN 0.235 nan 8.280 nan 0.000 0.474 132 E N 1.632 121.960 120.200 0.213 0.000 2.316 132 E HA 0.276 4.620 4.350 -0.009 0.000 0.275 132 E C -0.632 176.055 176.600 0.145 0.000 1.029 132 E CA -0.031 56.427 56.400 0.097 0.000 0.871 132 E CB 0.914 30.646 29.700 0.054 0.000 1.022 132 E HN 0.884 nan 8.360 nan 0.000 0.418 133 L N 3.301 124.547 121.223 0.038 0.000 2.513 133 L HA 0.209 4.543 4.340 -0.009 0.000 0.222 133 L C 0.037 176.899 176.870 -0.013 0.000 1.096 133 L CA -0.100 54.731 54.840 -0.014 0.000 0.857 133 L CB 0.485 42.447 42.059 -0.161 0.000 1.026 133 L HN 0.326 nan 8.230 nan 0.000 0.469 134 V N 0.966 120.881 119.914 0.002 0.000 2.408 134 V HA 0.093 4.207 4.120 -0.009 0.000 0.267 134 V C -0.202 175.889 176.094 -0.004 0.000 1.047 134 V CA -0.585 61.716 62.300 0.003 0.000 0.937 134 V CB 0.920 32.748 31.823 0.010 0.000 0.999 134 V HN 0.094 nan 8.190 nan 0.000 0.472 135 D N 2.885 123.279 120.400 -0.010 0.000 2.363 135 D HA 0.183 4.817 4.640 -0.009 0.000 0.240 135 D C 0.342 176.618 176.300 -0.039 0.000 1.236 135 D CA -0.197 53.791 54.000 -0.019 0.000 0.927 135 D CB 0.488 41.278 40.800 -0.018 0.000 1.150 135 D HN 0.665 nan 8.370 nan 0.000 0.458 136 E N -0.661 119.513 120.200 -0.042 0.000 2.414 136 E HA 0.331 4.675 4.350 -0.009 0.000 0.263 136 E C 0.997 177.544 176.600 -0.089 0.000 1.000 136 E CA 0.932 57.298 56.400 -0.057 0.000 0.914 136 E CB 0.266 29.940 29.700 -0.045 0.000 0.948 136 E HN 0.561 nan 8.360 nan 0.000 0.444 137 G N 2.448 111.175 108.800 -0.123 0.000 2.217 137 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.246 137 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.246 137 G C 0.606 175.302 174.900 -0.339 0.000 0.990 137 G CA 0.010 44.986 45.100 -0.207 0.000 0.627 137 G HN 0.908 nan 8.290 nan 0.000 0.522 138 G N -0.186 108.480 108.800 -0.223 0.000 2.588 138 G HA2 0.596 4.551 3.960 -0.009 0.000 0.281 138 G HA3 0.596 4.551 3.960 -0.009 0.000 0.281 138 G C 0.241 175.054 174.900 -0.145 0.000 1.236 138 G CA 0.964 45.940 45.100 -0.207 0.000 0.969 138 G HN 1.507 nan 8.290 nan 0.000 0.504 139 S N -1.091 114.603 115.700 -0.009 0.000 2.472 139 S HA 0.726 5.191 4.470 -0.009 0.000 0.303 139 S C 0.356 174.993 174.600 0.061 0.000 1.099 139 S CA 0.792 59.019 58.200 0.045 0.000 1.077 139 S CB 0.830 64.127 63.200 0.162 0.000 1.031 139 S HN 2.557 nan 8.310 nan 0.000 0.487 140 G N 1.697 110.528 108.800 0.052 0.000 2.760 140 G HA2 0.075 4.030 3.960 -0.009 0.000 0.246 140 G HA3 0.075 4.030 3.960 -0.009 0.000 0.246 140 G C -0.225 174.703 174.900 0.047 0.000 1.359 140 G CA -0.203 44.935 45.100 0.063 0.000 0.861 140 G HN 1.857 nan 8.290 nan 0.000 0.541 141 T N -1.513 113.072 114.554 0.052 0.000 2.937 141 T HA 0.639 4.984 4.350 -0.009 0.000 0.297 141 T C -0.724 173.995 174.700 0.032 0.000 0.991 141 T CA 0.173 62.291 62.100 0.031 0.000 0.990 141 T CB 1.434 70.312 68.868 0.018 0.000 0.991 141 T HN 1.619 nan 8.240 nan 0.000 0.440 142 V N 5.894 125.819 119.914 0.018 0.000 2.656 142 V HA 0.700 4.814 4.120 -0.009 0.000 0.307 142 V C -0.159 175.913 176.094 -0.036 0.000 1.051 142 V CA -0.995 61.311 62.300 0.010 0.000 0.893 142 V CB 2.031 33.875 31.823 0.035 0.000 0.999 142 V HN 0.845 nan 8.190 nan 0.000 0.426 143 R N 1.149 121.606 120.500 -0.072 0.000 2.686 143 R HA 0.488 4.822 4.340 -0.009 0.000 0.286 143 R C -1.291 174.886 176.300 -0.206 0.000 0.969 143 R CA -1.018 54.997 56.100 -0.141 0.000 0.898 143 R CB 2.433 32.642 30.300 -0.151 0.000 1.183 143 R HN 0.837 nan 8.270 nan 0.000 0.456 144 H N 1.616 120.397 119.070 -0.481 0.000 2.705 144 H HA 0.310 4.860 4.556 -0.009 0.000 0.291 144 H C -1.000 173.983 175.328 -0.575 0.000 1.085 144 H CA -0.163 55.546 56.048 -0.566 0.000 1.357 144 H CB 0.686 29.878 29.762 -0.950 0.000 1.419 144 H HN 0.147 nan 8.280 nan 0.000 0.462 145 V N 5.814 125.287 119.914 -0.734 0.000 2.409 145 V HA 0.327 4.442 4.120 -0.009 0.000 0.291 145 V C -0.100 175.455 176.094 -0.898 0.000 1.020 145 V CA -0.673 61.198 62.300 -0.715 0.000 0.848 145 V CB 1.665 33.113 31.823 -0.625 0.000 0.990 145 V HN 0.861 nan 8.190 nan 0.000 0.430 146 T N 5.436 119.505 114.554 -0.808 0.000 2.841 146 T HA 0.741 5.086 4.350 -0.009 0.000 0.283 146 T C -0.823 173.457 174.700 -0.699 0.000 1.000 146 T CA -0.208 61.525 62.100 -0.613 0.000 0.977 146 T CB 1.083 69.811 68.868 -0.234 0.000 0.979 146 T HN 0.309 nan 8.240 nan 0.000 0.446 147 F N 1.306 121.209 119.950 -0.078 0.000 2.520 147 F HA 0.377 4.900 4.527 -0.007 0.000 0.322 147 F C 0.437 176.248 175.800 0.019 0.000 1.103 147 F CA -1.243 56.739 58.000 -0.030 0.000 0.926 147 F CB 1.295 40.277 39.000 -0.030 0.000 1.154 147 F HN 0.403 nan 8.300 nan 0.000 0.453 148 D N 3.730 124.270 120.400 0.233 0.000 2.348 148 D HA 0.172 4.806 4.640 -0.009 0.000 0.253 148 D C 0.491 176.946 176.300 0.258 0.000 1.161 148 D CA 0.082 54.194 54.000 0.187 0.000 0.876 148 D CB 0.988 41.875 40.800 0.144 0.000 1.160 148 D HN 0.649 nan 8.370 nan 0.000 0.459 149 I N 0.755 121.437 120.570 0.186 0.000 4.147 149 I HA 0.090 4.255 4.170 -0.009 0.000 0.329 149 I C 1.424 177.509 176.117 -0.053 0.000 1.424 149 I CA -0.413 60.931 61.300 0.073 0.000 1.127 149 I CB 0.161 38.094 38.000 -0.112 0.000 1.128 149 I HN 0.176 nan 8.210 nan 0.000 0.417 150 S N 0.756 116.506 115.700 0.084 0.000 2.442 150 S HA -0.144 4.320 4.470 -0.009 0.000 0.236 150 S C 1.507 176.158 174.600 0.085 0.000 1.007 150 S CA 1.324 59.561 58.200 0.061 0.000 0.965 150 S CB -0.489 62.757 63.200 0.076 0.000 0.773 150 S HN 0.630 nan 8.310 nan 0.000 0.504 151 E N 1.264 121.586 120.200 0.203 0.000 2.418 151 E HA 0.229 4.573 4.350 -0.009 0.000 0.197 151 E C 1.046 177.795 176.600 0.248 0.000 1.026 151 E CA 0.539 57.088 56.400 0.249 0.000 0.862 151 E CB 0.016 29.914 29.700 0.330 0.000 0.799 151 E HN 0.703 nan 8.360 nan 0.000 0.518 152 G N -0.459 108.345 108.800 0.006 0.000 3.140 152 G HA2 0.152 4.107 3.960 -0.009 0.000 0.271 152 G HA3 0.152 4.107 3.960 -0.009 0.000 0.271 152 G C -0.592 174.271 174.900 -0.062 0.000 1.370 152 G CA -0.564 44.515 45.100 -0.036 0.000 1.014 152 G HN -0.021 nan 8.290 nan 0.000 0.541 153 D N 0.522 120.968 120.400 0.076 0.000 2.427 153 D HA 0.050 4.684 4.640 -0.009 0.000 0.224 153 D C 0.544 176.864 176.300 0.034 0.000 1.157 153 D CA -0.428 53.579 54.000 0.011 0.000 0.828 153 D CB 0.697 41.473 40.800 -0.039 0.000 0.974 153 D HN -0.013 nan 8.370 nan 0.000 0.498 154 L N 2.046 123.299 121.223 0.050 0.000 2.562 154 L HA 0.076 4.410 4.340 -0.009 0.000 0.271 154 L C 0.165 177.081 176.870 0.076 0.000 1.167 154 L CA 0.852 55.748 54.840 0.094 0.000 0.917 154 L CB -0.588 41.443 42.059 -0.047 0.000 1.187 154 L HN -0.067 nan 8.230 nan 0.000 0.482 155 R N 5.431 125.980 120.500 0.082 0.000 2.750 155 R HA 0.675 5.009 4.340 -0.009 0.000 0.281 155 R C -1.460 174.889 176.300 0.083 0.000 0.972 155 R CA -0.653 55.440 56.100 -0.012 0.000 0.912 155 R CB 2.370 32.628 30.300 -0.070 0.000 1.187 155 R HN 0.607 nan 8.270 nan 0.000 0.464 156 Y N -1.085 119.175 120.300 -0.067 0.000 2.656 156 Y HA 0.581 5.126 4.550 -0.010 0.000 0.334 156 Y C -1.735 174.110 175.900 -0.092 0.000 1.179 156 Y CA -1.354 56.707 58.100 -0.065 0.000 1.050 156 Y CB 1.143 39.570 38.460 -0.055 0.000 1.308 156 Y HN 0.318 nan 8.280 nan 0.000 0.456 157 L N 1.565 122.836 121.223 0.079 0.000 2.313 157 L HA 0.554 4.888 4.340 -0.009 0.000 0.268 157 L C -0.550 176.381 176.870 0.103 0.000 1.010 157 L CA -1.315 53.516 54.840 -0.017 0.000 0.814 157 L CB 1.726 43.760 42.059 -0.042 0.000 1.304 157 L HN 0.644 nan 8.230 nan 0.000 0.441 158 E N 0.487 120.706 120.200 0.031 0.000 2.384 158 E HA 0.356 4.701 4.350 -0.009 0.000 0.266 158 E C 0.780 177.488 176.600 0.180 0.000 1.012 158 E CA 1.036 57.502 56.400 0.109 0.000 0.901 158 E CB 0.560 30.324 29.700 0.107 0.000 0.967 158 E HN 0.751 nan 8.360 nan 0.000 0.435 159 G N 1.924 110.808 108.800 0.141 0.000 2.194 159 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.236 159 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.236 159 G C 0.274 175.189 174.900 0.024 0.000 0.987 159 G CA -0.018 45.137 45.100 0.091 0.000 0.635 159 G HN 0.444 nan 8.290 nan 0.000 0.520 160 Q N 0.147 119.965 119.800 0.030 0.000 2.237 160 Q HA 0.699 5.033 4.340 -0.009 0.000 0.219 160 Q C -0.119 175.849 176.000 -0.052 0.000 0.999 160 Q CA -0.012 55.797 55.803 0.009 0.000 0.959 160 Q CB 1.225 29.991 28.738 0.047 0.000 1.173 160 Q HN 0.290 nan 8.270 nan 0.000 0.527 161 S N 0.170 115.837 115.700 -0.055 0.000 2.638 161 S HA 0.699 5.164 4.470 -0.009 0.000 0.302 161 S C -0.558 173.997 174.600 -0.074 0.000 1.096 161 S CA -0.774 57.376 58.200 -0.083 0.000 0.953 161 S CB 1.042 64.189 63.200 -0.088 0.000 1.107 161 S HN 0.528 nan 8.310 nan 0.000 0.503 162 I N -1.406 119.123 120.570 -0.068 0.000 2.785 162 I HA 0.928 5.092 4.170 -0.009 0.000 0.302 162 I C 0.098 176.217 176.117 0.003 0.000 1.069 162 I CA -1.178 60.096 61.300 -0.043 0.000 1.045 162 I CB 1.666 39.618 38.000 -0.080 0.000 1.236 162 I HN 0.666 nan 8.210 nan 0.000 0.429 163 G N 4.534 113.338 108.800 0.007 0.000 2.400 163 G HA2 0.639 4.593 3.960 -0.009 0.000 0.301 163 G HA3 0.639 4.593 3.960 -0.009 0.000 0.301 163 G C -0.640 174.290 174.900 0.050 0.000 1.154 163 G CA -0.538 44.580 45.100 0.030 0.000 0.852 163 G HN 0.443 nan 8.290 nan 0.000 0.511 164 I N 1.556 122.200 120.570 0.124 0.000 2.509 164 I HA 0.360 4.524 4.170 -0.009 0.000 0.293 164 I C -0.288 175.878 176.117 0.082 0.000 1.020 164 I CA -0.874 60.480 61.300 0.091 0.000 1.088 164 I CB 1.885 39.972 38.000 0.145 0.000 1.267 164 I HN 0.313 nan 8.210 nan 0.000 0.430 165 I N 7.646 128.229 120.570 0.021 0.000 2.330 165 I HA 0.248 4.412 4.170 -0.009 0.000 0.286 165 I C -2.092 173.967 176.117 -0.096 0.000 1.025 165 I CA -1.692 59.603 61.300 -0.008 0.000 1.197 165 I CB 1.475 39.464 38.000 -0.017 0.000 1.358 165 I HN 0.231 nan 8.210 nan 0.000 0.467 166 P HA 0.230 nan 4.420 nan 0.000 0.275 166 P C -2.544 174.514 177.300 -0.404 0.000 1.228 166 P CA -1.367 61.424 63.100 -0.516 0.000 0.786 166 P CB -0.042 31.419 31.700 -0.398 0.000 0.927 167 P HA 0.240 nan 4.420 nan 0.000 0.273 167 P C 0.531 177.814 177.300 -0.028 0.000 1.250 167 P CA 0.695 63.646 63.100 -0.248 0.000 0.793 167 P CB 0.117 31.653 31.700 -0.273 0.000 1.011 168 G N 0.304 109.115 108.800 0.018 0.000 2.627 168 G HA2 -0.094 3.861 3.960 -0.009 0.000 0.214 168 G HA3 -0.094 3.861 3.960 -0.009 0.000 0.214 168 G C -1.236 173.654 174.900 -0.017 0.000 1.331 168 G CA -0.469 44.667 45.100 0.060 0.000 0.891 168 G HN 0.598 nan 8.290 nan 0.000 0.539 169 E N -0.819 119.304 120.200 -0.129 0.000 2.433 169 E HA 0.576 4.920 4.350 -0.009 0.000 0.273 169 E C -0.977 175.344 176.600 -0.465 0.000 0.950 169 E CA -0.875 55.323 56.400 -0.336 0.000 0.796 169 E CB 2.147 31.754 29.700 -0.155 0.000 1.330 169 E HN 0.497 nan 8.360 nan 0.000 0.455 170 D N -0.114 120.047 120.400 -0.399 0.000 2.487 170 D HA 0.112 4.746 4.640 -0.009 0.000 0.262 170 D C 0.687 176.922 176.300 -0.109 0.000 1.130 170 D CA -0.375 53.491 54.000 -0.223 0.000 1.038 170 D CB 1.052 41.742 40.800 -0.183 0.000 1.142 170 D HN 0.453 nan 8.370 nan 0.000 0.575 171 K N -0.018 120.350 120.400 -0.054 0.000 2.189 171 K HA -0.197 4.117 4.320 -0.009 0.000 0.207 171 K C 0.587 177.165 176.600 -0.037 0.000 1.046 171 K CA 1.402 57.669 56.287 -0.032 0.000 0.928 171 K CB -0.303 32.189 32.500 -0.014 0.000 0.720 171 K HN 0.258 nan 8.250 nan 0.000 0.458 172 N N 0.680 119.352 118.700 -0.046 0.000 2.313 172 N HA 0.045 4.779 4.740 -0.009 0.000 0.207 172 N C 0.207 175.689 175.510 -0.048 0.000 1.141 172 N CA 0.612 53.638 53.050 -0.040 0.000 0.830 172 N CB 0.931 39.398 38.487 -0.034 0.000 1.008 172 N HN 0.559 nan 8.380 nan 0.000 0.481 173 G N 2.071 110.835 108.800 -0.061 0.000 2.176 173 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.252 173 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.252 173 G C -0.142 174.712 174.900 -0.077 0.000 1.024 173 G CA 0.298 45.360 45.100 -0.062 0.000 0.755 173 G HN 0.510 nan 8.290 nan 0.000 0.507 174 K N -0.178 120.160 120.400 -0.104 0.000 2.182 174 K HA 0.713 5.027 4.320 -0.009 0.000 0.262 174 K C -2.818 173.683 176.600 -0.166 0.000 0.957 174 K CA -2.498 53.725 56.287 -0.107 0.000 0.842 174 K CB 2.189 34.635 32.500 -0.089 0.000 1.099 174 K HN -0.007 nan 8.250 nan 0.000 0.438 175 P HA -0.075 nan 4.420 nan 0.000 0.267 175 P C -0.599 176.619 177.300 -0.136 0.000 1.200 175 P CA 0.170 63.199 63.100 -0.119 0.000 0.772 175 P CB 0.300 31.969 31.700 -0.052 0.000 0.855 176 H N 1.300 120.345 119.070 -0.041 0.000 2.757 176 H HA 0.115 4.667 4.556 -0.007 0.000 0.370 176 H C 0.729 176.044 175.328 -0.022 0.000 1.172 176 H CA 0.335 56.365 56.048 -0.030 0.000 1.426 176 H CB 0.560 30.300 29.762 -0.038 0.000 1.438 176 H HN 0.324 nan 8.280 nan 0.000 0.612 177 K N 1.546 122.020 120.400 0.123 0.000 2.258 177 K HA 0.088 4.402 4.320 -0.009 0.000 0.264 177 K C 0.080 176.716 176.600 0.060 0.000 1.007 177 K CA -0.566 55.760 56.287 0.065 0.000 0.941 177 K CB 0.539 33.067 32.500 0.047 0.000 0.966 177 K HN 0.273 nan 8.250 nan 0.000 0.480 178 L N 0.014 121.258 121.223 0.034 0.000 2.461 178 L HA 0.288 4.623 4.340 -0.009 0.000 0.272 178 L C -0.272 176.604 176.870 0.010 0.000 1.197 178 L CA -0.020 54.837 54.840 0.030 0.000 0.836 178 L CB 0.290 42.359 42.059 0.018 0.000 1.105 178 L HN 0.315 nan 8.230 nan 0.000 0.477 179 R N 2.736 123.250 120.500 0.023 0.000 2.589 179 R HA 0.711 5.045 4.340 -0.009 0.000 0.293 179 R C -0.893 175.280 176.300 -0.211 0.000 0.963 179 R CA -0.576 55.466 56.100 -0.097 0.000 0.905 179 R CB 1.470 31.739 30.300 -0.052 0.000 1.144 179 R HN 0.709 nan 8.270 nan 0.000 0.459 180 L N 3.409 124.388 121.223 -0.406 0.000 2.334 180 L HA 0.450 4.785 4.340 -0.009 0.000 0.277 180 L C -0.808 175.566 176.870 -0.827 0.000 1.075 180 L CA -0.481 54.123 54.840 -0.394 0.000 0.804 180 L CB 0.602 42.503 42.059 -0.264 0.000 1.174 180 L HN 0.512 nan 8.230 nan 0.000 0.438 181 Y N 0.243 120.447 120.300 -0.159 0.000 2.373 181 Y HA 0.255 4.799 4.550 -0.011 0.000 0.336 181 Y C 0.300 176.087 175.900 -0.188 0.000 0.979 181 Y CA -0.794 57.193 58.100 -0.189 0.000 1.080 181 Y CB 2.049 40.431 38.460 -0.130 0.000 1.190 181 Y HN 0.465 nan 8.280 nan 0.000 0.446 182 S N 3.886 119.524 115.700 -0.103 0.000 2.533 182 S HA 0.268 4.732 4.470 -0.009 0.000 0.282 182 S C 0.097 174.626 174.600 -0.119 0.000 1.304 182 S CA -0.454 57.671 58.200 -0.124 0.000 1.063 182 S CB 0.027 63.139 63.200 -0.147 0.000 0.881 182 S HN 0.445 nan 8.310 nan 0.000 0.493 183 I N 2.342 122.816 120.570 -0.161 0.000 2.556 183 I HA 0.111 4.276 4.170 -0.009 0.000 0.284 183 I C 1.091 177.086 176.117 -0.202 0.000 1.114 183 I CA -0.095 61.075 61.300 -0.218 0.000 1.418 183 I CB 0.764 38.573 38.000 -0.319 0.000 1.394 183 I HN 0.820 nan 8.210 nan 0.000 0.552 184 A N 4.676 127.370 122.820 -0.210 0.000 2.348 184 A HA 0.206 4.521 4.320 -0.009 0.000 0.224 184 A C 0.741 178.140 177.584 -0.307 0.000 1.227 184 A CA -0.015 51.887 52.037 -0.225 0.000 0.885 184 A CB -0.114 18.803 19.000 -0.139 0.000 0.933 184 A HN 0.695 nan 8.150 nan 0.000 0.506 185 S N -0.399 115.147 115.700 -0.257 0.000 2.664 185 S HA 0.585 5.049 4.470 -0.009 0.000 0.304 185 S C 0.319 174.860 174.600 -0.098 0.000 1.099 185 S CA 0.105 58.129 58.200 -0.293 0.000 1.003 185 S CB 0.954 64.056 63.200 -0.164 0.000 1.092 185 S HN 0.580 nan 8.310 nan 0.000 0.525 186 T N -1.209 113.280 114.554 -0.108 0.000 2.726 186 T HA 0.205 4.549 4.350 -0.009 0.000 0.294 186 T C 1.520 176.207 174.700 -0.022 0.000 1.013 186 T CA -0.364 61.741 62.100 0.008 0.000 0.996 186 T CB 0.187 69.119 68.868 0.106 0.000 1.016 186 T HN 0.879 nan 8.240 nan 0.000 0.529 187 R N 0.287 120.589 120.500 -0.329 0.000 2.170 187 R HA -0.170 4.164 4.340 -0.009 0.000 0.242 187 R C 1.571 177.472 176.300 -0.665 0.000 1.145 187 R CA 1.739 57.344 56.100 -0.824 0.000 0.984 187 R CB -0.885 28.952 30.300 -0.771 0.000 0.869 187 R HN 0.755 nan 8.270 nan 0.000 0.455 188 H N 0.535 119.531 119.070 -0.125 0.000 2.551 188 H HA 0.234 4.785 4.556 -0.009 0.000 0.266 188 H C 1.113 176.458 175.328 0.029 0.000 0.964 188 H CA 0.829 56.855 56.048 -0.037 0.000 1.180 188 H CB 0.187 29.971 29.762 0.035 0.000 1.408 188 H HN 0.524 nan 8.280 nan 0.000 0.563 189 G N 1.251 110.135 108.800 0.140 0.000 2.758 189 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.686 189 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.686 189 G C 0.021 174.971 174.900 0.084 0.000 1.389 189 G CA -0.071 45.108 45.100 0.132 0.000 0.845 189 G HN 0.200 nan 8.290 nan 0.000 0.572 190 D N 0.156 120.559 120.400 0.004 0.000 2.218 190 D HA -0.042 4.593 4.640 -0.009 0.000 0.204 190 D C 2.528 178.960 176.300 0.219 0.000 0.976 190 D CA 1.598 55.609 54.000 0.019 0.000 0.853 190 D CB -0.040 40.778 40.800 0.030 0.000 0.939 190 D HN 0.349 nan 8.370 nan 0.000 0.481 191 M N 0.124 119.821 119.600 0.162 0.000 2.618 191 M HA 0.039 4.513 4.480 -0.009 0.000 0.240 191 M C -0.054 176.332 176.300 0.144 0.000 1.123 191 M CA 0.316 55.705 55.300 0.148 0.000 1.060 191 M CB 0.129 32.793 32.600 0.107 0.000 1.535 191 M HN -0.198 nan 8.290 nan 0.000 0.507 192 E N 0.712 121.019 120.200 0.179 0.000 2.637 192 E HA -0.218 4.126 4.350 -0.009 0.000 0.265 192 E C -0.449 176.199 176.600 0.079 0.000 1.073 192 E CA 1.212 57.700 56.400 0.147 0.000 0.778 192 E CB -1.972 27.789 29.700 0.102 0.000 1.362 192 E HN 0.759 nan 8.360 nan 0.000 0.413 193 D N -1.066 119.393 120.400 0.098 0.000 2.563 193 D HA 0.090 4.724 4.640 -0.009 0.000 0.237 193 D C 0.279 176.629 176.300 0.083 0.000 1.282 193 D CA -0.418 53.624 54.000 0.070 0.000 0.816 193 D CB -0.015 40.822 40.800 0.060 0.000 1.066 193 D HN -0.021 nan 8.370 nan 0.000 0.501 194 N N 0.776 119.547 118.700 0.118 0.000 2.708 194 N HA -0.204 4.530 4.740 -0.009 0.000 0.251 194 N C 0.379 175.925 175.510 0.061 0.000 1.123 194 N CA 0.870 53.969 53.050 0.082 0.000 0.739 194 N CB -1.112 37.418 38.487 0.073 0.000 1.113 194 N HN 0.507 nan 8.380 nan 0.000 0.561 195 K N -0.534 119.913 120.400 0.079 0.000 2.358 195 K HA 0.101 4.415 4.320 -0.009 0.000 0.200 195 K C 0.771 177.430 176.600 0.097 0.000 1.030 195 K CA 0.749 57.081 56.287 0.075 0.000 1.097 195 K CB 0.821 33.363 32.500 0.071 0.000 0.862 195 K HN 0.463 nan 8.250 nan 0.000 0.534 196 T N -3.183 111.444 114.554 0.121 0.000 2.841 196 T HA 0.571 4.916 4.350 -0.009 0.000 0.296 196 T C -1.212 173.592 174.700 0.173 0.000 1.166 196 T CA -0.800 61.379 62.100 0.132 0.000 1.007 196 T CB 2.056 70.982 68.868 0.096 0.000 1.253 196 T HN -0.164 nan 8.240 nan 0.000 0.511 197 V N 0.385 120.364 119.914 0.108 0.000 2.888 197 V HA 0.767 4.882 4.120 -0.009 0.000 0.309 197 V C -1.217 174.830 176.094 -0.078 0.000 1.114 197 V CA -0.337 61.959 62.300 -0.007 0.000 0.940 197 V CB 2.360 34.097 31.823 -0.144 0.000 1.021 197 V HN 1.234 nan 8.190 nan 0.000 0.426 198 S N 5.952 121.537 115.700 -0.191 0.000 2.536 198 S HA 0.813 5.278 4.470 -0.009 0.000 0.298 198 S C -0.930 173.461 174.600 -0.348 0.000 1.083 198 S CA -0.558 57.434 58.200 -0.347 0.000 0.995 198 S CB 1.682 64.644 63.200 -0.397 0.000 1.058 198 S HN 0.662 nan 8.310 nan 0.000 0.488 199 L N 0.914 121.878 121.223 -0.432 0.000 2.301 199 L HA 0.685 5.019 4.340 -0.009 0.000 0.264 199 L C -0.692 175.998 176.870 -0.299 0.000 1.016 199 L CA -0.853 53.819 54.840 -0.281 0.000 0.821 199 L CB 1.785 43.725 42.059 -0.199 0.000 1.346 199 L HN 0.685 nan 8.230 nan 0.000 0.429 200 C N 2.387 121.633 119.300 -0.091 0.000 2.335 200 C HA 0.715 5.169 4.460 -0.009 0.000 0.318 200 C C -0.448 174.555 174.990 0.021 0.000 1.150 200 C CA -0.358 58.681 59.018 0.035 0.000 1.466 200 C CB -0.018 27.847 27.740 0.209 0.000 2.024 200 C HN 0.484 nan 8.230 nan 0.000 0.429 201 V N 7.117 127.000 119.914 -0.051 0.000 2.448 201 V HA 0.549 4.663 4.120 -0.009 0.000 0.295 201 V C 0.104 176.208 176.094 0.016 0.000 1.025 201 V CA -0.502 61.772 62.300 -0.044 0.000 0.859 201 V CB 1.486 33.179 31.823 -0.217 0.000 0.988 201 V HN 0.811 nan 8.190 nan 0.000 0.431 202 R N 3.370 123.928 120.500 0.096 0.000 2.294 202 R HA 0.431 4.766 4.340 -0.009 0.000 0.319 202 R C -0.126 176.243 176.300 0.114 0.000 0.984 202 R CA -0.605 55.559 56.100 0.107 0.000 0.861 202 R CB 1.204 31.593 30.300 0.149 0.000 1.104 202 R HN 0.819 nan 8.270 nan 0.000 0.451 203 Q N 4.048 123.905 119.800 0.095 0.000 2.286 203 Q HA 0.093 4.427 4.340 -0.009 0.000 0.267 203 Q C -0.982 175.109 176.000 0.153 0.000 1.028 203 Q CA -0.380 55.495 55.803 0.119 0.000 0.901 203 Q CB 0.781 29.582 28.738 0.106 0.000 1.183 203 Q HN 0.443 nan 8.270 nan 0.000 0.392 204 L N 4.577 125.902 121.223 0.171 0.000 2.290 204 L HA 0.394 4.728 4.340 -0.009 0.000 0.284 204 L C -0.993 175.972 176.870 0.158 0.000 1.078 204 L CA 0.489 55.434 54.840 0.175 0.000 0.815 204 L CB 0.949 43.122 42.059 0.190 0.000 1.162 204 L HN 0.807 nan 8.230 nan 0.000 0.435 205 E N 4.548 124.812 120.200 0.106 0.000 2.292 205 E HA 0.514 4.859 4.350 -0.009 0.000 0.272 205 E C -1.778 174.840 176.600 0.031 0.000 0.881 205 E CA -0.553 55.798 56.400 -0.082 0.000 0.754 205 E CB 2.166 31.797 29.700 -0.115 0.000 1.201 205 E HN 0.582 nan 8.360 nan 0.000 0.425 206 Y N -0.605 119.602 120.300 -0.155 0.000 2.689 206 Y HA 0.516 5.060 4.550 -0.010 0.000 0.333 206 Y C -1.097 174.730 175.900 -0.121 0.000 1.190 206 Y CA -1.136 56.904 58.100 -0.099 0.000 1.063 206 Y CB 1.181 39.609 38.460 -0.053 0.000 1.294 206 Y HN 0.243 nan 8.280 nan 0.000 0.466 207 Q N 1.506 121.375 119.800 0.115 0.000 2.333 207 Q HA 0.199 4.533 4.340 -0.009 0.000 0.267 207 Q C -1.392 174.689 176.000 0.135 0.000 1.012 207 Q CA -1.011 54.805 55.803 0.022 0.000 0.824 207 Q CB 2.270 31.011 28.738 0.005 0.000 1.290 207 Q HN 0.706 nan 8.270 nan 0.000 0.449 208 D N 3.294 123.736 120.400 0.069 0.000 2.458 208 D HA 0.006 4.640 4.640 -0.009 0.000 0.243 208 D C -1.712 174.626 176.300 0.063 0.000 1.146 208 D CA -1.230 52.828 54.000 0.097 0.000 0.877 208 D CB 1.243 42.073 40.800 0.050 0.000 1.176 208 D HN 0.266 nan 8.370 nan 0.000 0.461 209 P HA -0.010 nan 4.420 nan 0.000 0.233 209 P C 0.702 178.018 177.300 0.026 0.000 1.167 209 P CA 0.645 63.768 63.100 0.037 0.000 0.770 209 P CB 0.408 32.126 31.700 0.030 0.000 0.837 210 E N -0.141 120.076 120.200 0.027 0.000 2.134 210 E HA -0.052 4.293 4.350 -0.009 0.000 0.194 210 E C 1.823 178.432 176.600 0.016 0.000 0.937 210 E CA 0.828 57.239 56.400 0.020 0.000 0.874 210 E CB -0.110 29.602 29.700 0.019 0.000 0.853 210 E HN 0.132 nan 8.360 nan 0.000 0.471 211 S N -0.923 114.787 115.700 0.016 0.000 2.470 211 S HA 0.180 4.644 4.470 -0.009 0.000 0.225 211 S C 1.697 176.300 174.600 0.005 0.000 1.006 211 S CA 0.735 58.941 58.200 0.010 0.000 0.934 211 S CB 0.432 63.637 63.200 0.007 0.000 0.778 211 S HN 0.582 nan 8.310 nan 0.000 0.517 212 G N 1.884 110.688 108.800 0.007 0.000 2.205 212 G HA2 -0.334 3.620 3.960 -0.009 0.000 0.261 212 G HA3 -0.334 3.620 3.960 -0.009 0.000 0.261 212 G C -0.073 174.816 174.900 -0.017 0.000 0.980 212 G CA 0.320 45.420 45.100 0.000 0.000 0.632 212 G HN 0.974 nan 8.290 nan 0.000 0.533 213 E N 0.785 120.971 120.200 -0.025 0.000 2.418 213 E HA 0.445 4.789 4.350 -0.009 0.000 0.261 213 E C -0.275 176.258 176.600 -0.112 0.000 1.070 213 E CA 0.282 56.652 56.400 -0.051 0.000 0.931 213 E CB 0.432 30.106 29.700 -0.044 0.000 0.954 213 E HN 0.110 nan 8.360 nan 0.000 0.439 214 T N 1.989 116.454 114.554 -0.149 0.000 2.845 214 T HA 0.348 4.693 4.350 -0.009 0.000 0.288 214 T C -0.441 173.994 174.700 -0.440 0.000 0.980 214 T CA -0.678 61.238 62.100 -0.307 0.000 1.071 214 T CB 1.062 69.754 68.868 -0.294 0.000 0.941 214 T HN 0.347 nan 8.240 nan 0.000 0.487 215 V N 3.771 123.263 119.914 -0.703 0.000 2.540 215 V HA 0.432 4.547 4.120 -0.009 0.000 0.302 215 V C -1.223 174.404 176.094 -0.778 0.000 1.035 215 V CA -1.015 60.864 62.300 -0.701 0.000 0.873 215 V CB 1.248 32.466 31.823 -1.008 0.000 0.992 215 V HN 0.786 nan 8.190 nan 0.000 0.428 216 Y N 1.833 122.020 120.300 -0.188 0.000 2.335 216 Y HA 0.627 5.171 4.550 -0.010 0.000 0.338 216 Y C 1.073 176.956 175.900 -0.029 0.000 0.977 216 Y CA -0.445 57.605 58.100 -0.084 0.000 1.114 216 Y CB 1.662 40.095 38.460 -0.046 0.000 1.182 216 Y HN 0.802 nan 8.280 nan 0.000 0.463 217 G N 1.705 110.599 108.800 0.158 0.000 2.391 217 G HA2 0.159 4.113 3.960 -0.009 0.000 0.234 217 G HA3 0.159 4.113 3.960 -0.009 0.000 0.234 217 G C 0.833 175.807 174.900 0.124 0.000 1.284 217 G CA -0.362 44.829 45.100 0.152 0.000 0.873 217 G HN 0.641 nan 8.290 nan 0.000 0.549 218 V N 1.931 121.887 119.914 0.070 0.000 2.237 218 V HA -0.219 3.895 4.120 -0.009 0.000 0.245 218 V C 2.888 178.999 176.094 0.028 0.000 1.046 218 V CA 2.143 64.439 62.300 -0.006 0.000 1.007 218 V CB -0.810 30.919 31.823 -0.157 0.000 0.638 218 V HN 0.886 nan 8.190 nan 0.000 0.445 219 C N 0.704 120.043 119.300 0.064 0.000 2.467 219 C HA -0.054 4.400 4.460 -0.009 0.000 0.279 219 C C 3.304 178.400 174.990 0.177 0.000 1.347 219 C CA 1.064 60.178 59.018 0.159 0.000 1.748 219 C CB -1.026 26.843 27.740 0.215 0.000 1.977 219 C HN 0.773 nan 8.230 nan 0.000 0.501 220 S N -0.586 115.212 115.700 0.164 0.000 2.423 220 S HA -0.134 4.330 4.470 -0.009 0.000 0.231 220 S C 1.589 176.216 174.600 0.044 0.000 1.014 220 S CA 1.971 60.228 58.200 0.094 0.000 0.965 220 S CB -0.878 62.412 63.200 0.150 0.000 0.785 220 S HN 0.646 nan 8.310 nan 0.000 0.495 221 T N 1.212 115.813 114.554 0.080 0.000 2.812 221 T HA -0.027 4.317 4.350 -0.009 0.000 0.264 221 T C 1.435 176.152 174.700 0.029 0.000 1.042 221 T CA 1.345 63.468 62.100 0.038 0.000 1.140 221 T CB -0.590 68.311 68.868 0.055 0.000 0.870 221 T HN 0.556 nan 8.240 nan 0.000 0.445 222 Y N 2.130 122.400 120.300 -0.050 0.000 2.097 222 Y HA -0.137 4.410 4.550 -0.006 0.000 0.282 222 Y C 1.922 177.786 175.900 -0.061 0.000 1.152 222 Y CA 1.191 59.257 58.100 -0.057 0.000 1.136 222 Y CB -0.750 37.673 38.460 -0.060 0.000 0.975 222 Y HN 0.133 nan 8.280 nan 0.000 0.498 223 L N -1.172 119.844 121.223 -0.344 0.000 2.027 223 L HA -0.248 4.087 4.340 -0.009 0.000 0.206 223 L C 2.617 179.305 176.870 -0.302 0.000 1.074 223 L CA 1.343 55.919 54.840 -0.441 0.000 0.745 223 L CB -0.925 40.920 42.059 -0.355 0.000 0.898 223 L HN 0.296 nan 8.230 nan 0.000 0.433 224 C N 0.061 119.245 119.300 -0.193 0.000 2.419 224 C HA -0.090 4.364 4.460 -0.009 0.000 0.281 224 C C 2.022 176.926 174.990 -0.143 0.000 1.336 224 C CA 0.501 59.429 59.018 -0.150 0.000 1.770 224 C CB -1.155 26.531 27.740 -0.090 0.000 1.929 224 C HN 0.538 nan 8.230 nan 0.000 0.509 225 N N 0.623 119.234 118.700 -0.149 0.000 2.235 225 N HA 0.129 4.863 4.740 -0.009 0.000 0.209 225 N C -0.121 175.304 175.510 -0.142 0.000 1.122 225 N CA -0.027 52.951 53.050 -0.121 0.000 0.845 225 N CB 0.081 38.515 38.487 -0.090 0.000 1.004 225 N HN 0.363 nan 8.380 nan 0.000 0.499 226 L N 3.346 124.438 121.223 -0.219 0.000 2.456 226 L HA 0.237 4.572 4.340 -0.009 0.000 0.277 226 L C -2.273 174.513 176.870 -0.140 0.000 1.124 226 L CA -1.448 53.255 54.840 -0.229 0.000 0.880 226 L CB 0.130 41.987 42.059 -0.336 0.000 1.192 226 L HN -0.099 nan 8.230 nan 0.000 0.463 227 P HA 0.058 nan 4.420 nan 0.000 0.271 227 P C -0.559 176.708 177.300 -0.054 0.000 1.216 227 P CA -0.335 62.730 63.100 -0.059 0.000 0.776 227 P CB 0.564 32.244 31.700 -0.034 0.000 0.881 228 V N 2.823 122.708 119.914 -0.048 0.000 2.694 228 V HA 0.230 4.345 4.120 -0.009 0.000 0.306 228 V C 1.717 177.801 176.094 -0.016 0.000 1.054 228 V CA 2.189 64.468 62.300 -0.036 0.000 1.161 228 V CB -0.339 31.470 31.823 -0.023 0.000 0.916 228 V HN 1.054 nan 8.190 nan 0.000 0.490 229 G N 3.745 112.541 108.800 -0.006 0.000 2.232 229 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.226 229 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.226 229 G C 0.346 175.253 174.900 0.012 0.000 0.996 229 G CA 0.016 45.120 45.100 0.005 0.000 0.626 229 G HN 0.766 nan 8.290 nan 0.000 0.509 230 T N 2.286 116.847 114.554 0.012 0.000 2.853 230 T HA 0.445 4.789 4.350 -0.009 0.000 0.298 230 T C 0.087 174.810 174.700 0.038 0.000 0.978 230 T CA 0.392 62.507 62.100 0.024 0.000 1.152 230 T CB 1.677 70.559 68.868 0.024 0.000 0.914 230 T HN 0.314 nan 8.240 nan 0.000 0.539 231 D N 1.232 121.644 120.400 0.020 0.000 0.000 231 D HA 0.213 4.847 4.640 -0.009 0.000 0.000 231 D C 0.532 176.822 176.300 -0.017 0.000 0.000 231 D CA -0.293 53.705 54.000 -0.004 0.000 0.000 231 D CB 0.904 41.692 40.800 -0.021 0.000 0.000 231 D HN 0.618 nan 8.370 nan 0.000 0.000 232 D N -0.116 120.238 120.400 -0.075 0.000 2.835 232 D HA -0.155 4.479 4.640 -0.009 0.000 0.230 232 D C -1.224 175.029 176.300 -0.079 0.000 1.130 232 D CA 0.284 54.227 54.000 -0.095 0.000 0.738 232 D CB -1.131 39.636 40.800 -0.055 0.000 1.090 232 D HN 0.016 nan 8.370 nan 0.000 0.433 233 V N 1.377 121.223 119.914 -0.113 0.000 2.408 233 V HA 0.202 4.316 4.120 -0.009 0.000 0.267 233 V C 1.035 176.995 176.094 -0.224 0.000 1.047 233 V CA -0.301 61.927 62.300 -0.120 0.000 0.937 233 V CB 1.374 33.074 31.823 -0.204 0.000 0.999 233 V HN 0.052 nan 8.190 nan 0.000 0.472 234 K N 6.084 126.394 120.400 -0.150 0.000 2.310 234 K HA 0.541 4.855 4.320 -0.009 0.000 0.290 234 K C -0.693 175.821 176.600 -0.144 0.000 1.077 234 K CA 0.108 56.305 56.287 -0.149 0.000 0.922 234 K CB 0.635 33.078 32.500 -0.096 0.000 1.057 234 K HN 0.563 nan 8.250 nan 0.000 0.479 235 I N 2.350 122.825 120.570 -0.159 0.000 2.530 235 I HA 0.238 4.403 4.170 -0.009 0.000 0.297 235 I C 0.237 176.328 176.117 -0.044 0.000 1.011 235 I CA -0.749 60.471 61.300 -0.134 0.000 1.107 235 I CB 2.227 40.125 38.000 -0.170 0.000 1.285 235 I HN 0.593 nan 8.210 nan 0.000 0.436 236 T N 1.388 115.946 114.554 0.006 0.000 2.912 236 T HA 0.636 4.980 4.350 -0.009 0.000 0.288 236 T C 0.237 174.996 174.700 0.099 0.000 1.030 236 T CA -0.794 61.358 62.100 0.085 0.000 1.020 236 T CB 1.734 70.640 68.868 0.063 0.000 1.056 236 T HN 0.703 nan 8.240 nan 0.000 0.480 237 G N 2.273 111.175 108.800 0.170 0.000 2.690 237 G HA2 0.471 4.426 3.960 -0.009 0.000 0.239 237 G HA3 0.471 4.426 3.960 -0.009 0.000 0.239 237 G C -2.353 172.596 174.900 0.081 0.000 1.233 237 G CA -1.128 44.074 45.100 0.170 0.000 0.847 237 G HN 0.748 nan 8.290 nan 0.000 0.588 238 P HA 0.273 nan 4.420 nan 0.000 0.272 238 P C -0.176 177.141 177.300 0.028 0.000 1.223 238 P CA -0.065 63.062 63.100 0.045 0.000 0.784 238 P CB 1.331 33.083 31.700 0.087 0.000 0.923 239 V N -2.603 117.318 119.914 0.012 0.000 3.007 239 V HA 0.970 5.085 4.120 -0.009 0.000 0.311 239 V C -0.251 175.849 176.094 0.010 0.000 1.120 239 V CA -0.388 61.917 62.300 0.009 0.000 0.980 239 V CB 1.225 33.048 31.823 -0.000 0.000 1.033 239 V HN 1.039 nan 8.190 nan 0.000 0.429 240 G N 2.212 111.023 108.800 0.018 0.000 2.911 240 G HA2 0.016 3.971 3.960 -0.009 0.000 0.686 240 G HA3 0.016 3.971 3.960 -0.009 0.000 0.686 240 G C -0.581 174.345 174.900 0.044 0.000 1.136 240 G CA -0.079 45.039 45.100 0.031 0.000 0.764 240 G HN 1.138 nan 8.290 nan 0.000 0.626 241 K N 0.545 120.979 120.400 0.057 0.000 2.521 241 K HA 0.188 4.502 4.320 -0.009 0.000 0.213 241 K C 1.442 178.110 176.600 0.115 0.000 1.223 241 K CA 0.238 56.565 56.287 0.067 0.000 1.013 241 K CB 1.340 33.864 32.500 0.041 0.000 1.017 241 K HN 0.494 nan 8.250 nan 0.000 0.591 242 E N 0.783 121.062 120.200 0.131 0.000 2.216 242 E HA 0.042 4.386 4.350 -0.009 0.000 0.192 242 E C 1.030 177.816 176.600 0.311 0.000 0.988 242 E CA 0.784 57.307 56.400 0.204 0.000 0.834 242 E CB 0.384 30.177 29.700 0.154 0.000 0.772 242 E HN 0.070 nan 8.360 nan 0.000 0.479 243 M N 1.032 120.780 119.600 0.247 0.000 2.560 243 M HA 0.230 4.705 4.480 -0.009 0.000 0.297 243 M C -0.274 176.254 176.300 0.381 0.000 1.201 243 M CA -0.014 55.493 55.300 0.346 0.000 0.973 243 M CB 0.094 32.817 32.600 0.204 0.000 1.401 243 M HN -0.009 nan 8.290 nan 0.000 0.497 244 L N 0.714 122.074 121.223 0.227 0.000 2.452 244 L HA 0.191 4.525 4.340 -0.009 0.000 0.267 244 L C 0.294 177.136 176.870 -0.047 0.000 1.188 244 L CA -0.619 54.283 54.840 0.103 0.000 0.821 244 L CB 0.267 42.353 42.059 0.045 0.000 1.102 244 L HN 0.066 nan 8.230 nan 0.000 0.470 245 L N 4.067 125.082 121.223 -0.347 0.000 2.397 245 L HA 0.352 4.686 4.340 -0.009 0.000 0.271 245 L C -1.976 174.699 176.870 -0.325 0.000 1.148 245 L CA -1.161 53.281 54.840 -0.663 0.000 0.825 245 L CB 0.163 41.677 42.059 -0.909 0.000 1.117 245 L HN 0.339 nan 8.230 nan 0.000 0.456 246 P HA 0.147 nan 4.420 nan 0.000 0.274 246 P C -0.350 176.918 177.300 -0.054 0.000 1.237 246 P CA -0.253 62.730 63.100 -0.194 0.000 0.793 246 P CB 0.639 32.077 31.700 -0.438 0.000 0.977 247 D N -0.582 119.833 120.400 0.025 0.000 2.123 247 D HA -0.106 4.528 4.640 -0.009 0.000 0.200 247 D C 0.285 176.661 176.300 0.127 0.000 0.976 247 D CA 1.100 55.150 54.000 0.083 0.000 0.831 247 D CB -0.303 40.538 40.800 0.068 0.000 0.974 247 D HN 0.461 nan 8.370 nan 0.000 0.469 248 D N 1.805 122.266 120.400 0.100 0.000 2.660 248 D HA -0.108 4.526 4.640 -0.009 0.000 0.253 248 D C 0.869 177.225 176.300 0.093 0.000 1.256 248 D CA 0.380 54.434 54.000 0.090 0.000 0.914 248 D CB 0.399 41.272 40.800 0.122 0.000 1.137 248 D HN 0.198 nan 8.370 nan 0.000 0.542 249 E N 2.308 122.504 120.200 -0.006 0.000 2.333 249 E HA -0.188 4.156 4.350 -0.009 0.000 0.198 249 E C 0.733 177.219 176.600 -0.190 0.000 1.007 249 E CA 0.611 56.920 56.400 -0.152 0.000 0.845 249 E CB 0.219 29.706 29.700 -0.354 0.000 0.766 249 E HN 0.435 nan 8.360 nan 0.000 0.507 250 D N 0.034 120.370 120.400 -0.107 0.000 2.349 250 D HA 0.113 4.748 4.640 -0.009 0.000 0.214 250 D C -0.020 176.269 176.300 -0.019 0.000 1.063 250 D CA -0.046 53.874 54.000 -0.134 0.000 0.847 250 D CB 0.255 41.013 40.800 -0.070 0.000 0.933 250 D HN 0.096 nan 8.370 nan 0.000 0.513 251 A N -0.192 122.697 122.820 0.115 0.000 2.555 251 A HA 0.266 4.581 4.320 -0.009 0.000 0.233 251 A C 0.472 178.243 177.584 0.312 0.000 1.060 251 A CA 0.280 52.465 52.037 0.247 0.000 0.759 251 A CB 0.151 19.316 19.000 0.274 0.000 0.995 251 A HN 0.205 nan 8.150 nan 0.000 0.506 252 T N 2.073 116.818 114.554 0.318 0.000 2.743 252 T HA 0.463 4.807 4.350 -0.009 0.000 0.293 252 T C -0.307 174.636 174.700 0.405 0.000 0.945 252 T CA -0.175 62.134 62.100 0.349 0.000 1.030 252 T CB 0.645 69.681 68.868 0.279 0.000 0.912 252 T HN 0.431 nan 8.240 nan 0.000 0.483 253 V N 4.898 125.056 119.914 0.406 0.000 2.350 253 V HA 0.372 4.486 4.120 -0.009 0.000 0.285 253 V C -0.098 176.183 176.094 0.312 0.000 1.014 253 V CA -0.794 61.722 62.300 0.359 0.000 0.831 253 V CB 1.517 33.452 31.823 0.187 0.000 1.000 253 V HN 0.687 nan 8.190 nan 0.000 0.433 254 V N 6.592 126.690 119.914 0.308 0.000 2.398 254 V HA 0.564 4.678 4.120 -0.009 0.000 0.286 254 V C -0.083 176.023 176.094 0.019 0.000 1.026 254 V CA -0.380 62.007 62.300 0.146 0.000 0.868 254 V CB 1.560 33.456 31.823 0.122 0.000 0.982 254 V HN 0.868 nan 8.190 nan 0.000 0.443 255 M N 6.321 125.765 119.600 -0.260 0.000 2.142 255 M HA 0.555 5.029 4.480 -0.009 0.000 0.299 255 M C -1.224 174.748 176.300 -0.545 0.000 0.960 255 M CA -0.170 54.709 55.300 -0.700 0.000 0.920 255 M CB 1.944 33.669 32.600 -1.458 0.000 1.541 255 M HN 0.379 nan 8.290 nan 0.000 0.429 256 L N 3.145 124.202 121.223 -0.277 0.000 2.287 256 L HA 0.940 5.274 4.340 -0.009 0.000 0.287 256 L C -0.210 176.747 176.870 0.146 0.000 1.022 256 L CA -0.647 54.151 54.840 -0.071 0.000 0.814 256 L CB 1.332 43.388 42.059 -0.005 0.000 1.217 256 L HN 0.808 nan 8.230 nan 0.000 0.420 257 A N 2.053 124.994 122.820 0.201 0.000 2.422 257 A HA 0.843 5.157 4.320 -0.009 0.000 0.302 257 A C -0.343 177.478 177.584 0.394 0.000 1.041 257 A CA -0.510 51.731 52.037 0.340 0.000 0.708 257 A CB 1.860 21.055 19.000 0.324 0.000 1.257 257 A HN 0.639 nan 8.150 nan 0.000 0.414 258 T N -0.412 114.324 114.554 0.303 0.000 2.887 258 T HA 0.740 5.085 4.350 -0.009 0.000 0.288 258 T C 0.918 175.805 174.700 0.312 0.000 1.021 258 T CA 0.258 62.532 62.100 0.290 0.000 1.000 258 T CB 1.258 70.209 68.868 0.139 0.000 1.034 258 T HN 2.538 nan 8.240 nan 0.000 0.467 259 G N 2.573 111.575 108.800 0.338 0.000 2.672 259 G HA2 -0.407 3.547 3.960 -0.009 0.000 0.324 259 G HA3 -0.407 3.547 3.960 -0.009 0.000 0.324 259 G C 1.205 176.324 174.900 0.365 0.000 1.286 259 G CA 1.795 47.081 45.100 0.311 0.000 1.004 259 G HN 1.940 nan 8.290 nan 0.000 0.548 260 T N -0.815 113.910 114.554 0.285 0.000 3.113 260 T HA 0.277 4.621 4.350 -0.009 0.000 0.263 260 T C 2.362 177.199 174.700 0.228 0.000 1.143 260 T CA 1.407 63.670 62.100 0.271 0.000 1.090 260 T CB -0.309 68.727 68.868 0.280 0.000 0.922 260 T HN 1.624 nan 8.240 nan 0.000 0.521 261 G N 1.477 110.399 108.800 0.204 0.000 2.501 261 G HA2 -0.116 3.838 3.960 -0.009 0.000 0.220 261 G HA3 -0.116 3.838 3.960 -0.009 0.000 0.220 261 G C 1.270 176.100 174.900 -0.117 0.000 1.114 261 G CA 0.545 45.678 45.100 0.055 0.000 0.757 261 G HN 0.528 nan 8.290 nan 0.000 0.559 262 I N 1.547 122.111 120.570 -0.011 0.000 2.454 262 I HA -0.042 4.123 4.170 -0.009 0.000 0.254 262 I C 2.871 178.893 176.117 -0.159 0.000 1.156 262 I CA 0.759 61.976 61.300 -0.139 0.000 1.433 262 I CB -0.338 37.519 38.000 -0.238 0.000 1.082 262 I HN 0.200 nan 8.210 nan 0.000 0.432 263 A N 1.919 124.666 122.820 -0.122 0.000 1.869 263 A HA -0.201 4.114 4.320 -0.009 0.000 0.218 263 A C 0.138 177.514 177.584 -0.346 0.000 1.203 263 A CA 2.551 54.494 52.037 -0.156 0.000 0.638 263 A CB -2.436 16.512 19.000 -0.087 0.000 0.831 263 A HN 0.436 nan 8.150 nan 0.000 0.450 264 P HA -0.107 nan 4.420 nan 0.000 0.219 264 P C 1.257 178.047 177.300 -0.850 0.000 1.150 264 P CA 1.048 63.727 63.100 -0.700 0.000 0.814 264 P CB -0.315 30.858 31.700 -0.878 0.000 0.787 265 F N 0.284 119.866 119.950 -0.613 0.000 2.293 265 F HA -0.011 4.511 4.527 -0.008 0.000 0.300 265 F C 2.995 178.726 175.800 -0.115 0.000 1.086 265 F CA 0.248 57.945 58.000 -0.505 0.000 1.375 265 F CB -0.645 38.142 39.000 -0.355 0.000 1.045 265 F HN -0.176 nan 8.300 nan 0.000 0.516 266 R N 1.273 121.822 120.500 0.080 0.000 2.080 266 R HA -0.204 4.131 4.340 -0.009 0.000 0.236 266 R C 2.428 178.728 176.300 0.000 0.000 1.137 266 R CA 1.538 57.681 56.100 0.072 0.000 0.943 266 R CB -0.582 29.520 30.300 -0.331 0.000 0.846 266 R HN 0.245 nan 8.270 nan 0.000 0.431 267 A N 0.795 123.537 122.820 -0.129 0.000 1.859 267 A HA -0.207 4.107 4.320 -0.009 0.000 0.217 267 A C 2.164 179.849 177.584 0.170 0.000 1.198 267 A CA 1.768 53.773 52.037 -0.053 0.000 0.629 267 A CB -1.194 17.773 19.000 -0.054 0.000 0.830 267 A HN 0.493 nan 8.150 nan 0.000 0.446 268 F N -0.351 119.556 119.950 -0.072 0.000 2.063 268 F HA -0.287 4.234 4.527 -0.010 0.000 0.298 268 F C 2.314 178.047 175.800 -0.113 0.000 1.105 268 F CA 1.269 59.187 58.000 -0.137 0.000 1.215 268 F CB -0.389 38.517 39.000 -0.158 0.000 0.972 268 F HN 0.155 nan 8.300 nan 0.000 0.483 269 L N -2.028 119.332 121.223 0.228 0.000 2.093 269 L HA -0.216 4.118 4.340 -0.009 0.000 0.208 269 L C 2.214 179.217 176.870 0.221 0.000 1.085 269 L CA 0.976 55.906 54.840 0.150 0.000 0.755 269 L CB -0.622 41.559 42.059 0.203 0.000 0.904 269 L HN 0.215 nan 8.230 nan 0.000 0.435 270 W N 0.478 121.797 121.300 0.031 0.000 2.335 270 W HA -0.193 4.462 4.660 -0.008 0.000 0.311 270 W C 2.941 179.489 176.519 0.049 0.000 1.213 270 W CA 1.541 58.908 57.345 0.037 0.000 1.274 270 W CB -0.470 29.003 29.460 0.022 0.000 1.148 270 W HN 0.054 nan 8.180 nan 0.000 0.498 271 R N -0.289 120.372 120.500 0.269 0.000 2.083 271 R HA -0.200 4.134 4.340 -0.009 0.000 0.237 271 R C 2.196 178.579 176.300 0.139 0.000 1.137 271 R CA 2.208 58.422 56.100 0.190 0.000 0.951 271 R CB -0.583 29.680 30.300 -0.061 0.000 0.851 271 R HN 0.132 nan 8.270 nan 0.000 0.434 272 M N -0.925 118.586 119.600 -0.149 0.000 2.067 272 M HA -0.131 4.343 4.480 -0.009 0.000 0.260 272 M C 1.122 177.118 176.300 -0.506 0.000 1.069 272 M CA 1.796 56.791 55.300 -0.507 0.000 1.117 272 M CB 0.000 31.831 32.600 -1.282 0.000 1.334 272 M HN 0.154 nan 8.290 nan 0.000 0.407 273 F N -1.749 118.233 119.950 0.054 0.000 2.728 273 F HA 0.223 4.744 4.527 -0.009 0.000 0.314 273 F C 1.854 177.634 175.800 -0.034 0.000 1.094 273 F CA 0.060 58.078 58.000 0.029 0.000 1.217 273 F CB 0.128 39.113 39.000 -0.025 0.000 1.056 273 F HN -0.074 nan 8.300 nan 0.000 0.577 274 K N 0.169 120.606 120.400 0.061 0.000 2.373 274 K HA 0.212 4.526 4.320 -0.009 0.000 0.200 274 K C -0.041 176.494 176.600 -0.109 0.000 1.054 274 K CA 0.347 56.564 56.287 -0.116 0.000 1.065 274 K CB 0.667 32.918 32.500 -0.414 0.000 0.886 274 K HN 0.138 nan 8.250 nan 0.000 0.546 275 E N 0.194 120.360 120.200 -0.057 0.000 2.336 275 E HA 0.247 4.592 4.350 -0.009 0.000 0.267 275 E C -1.240 175.129 176.600 -0.386 0.000 0.906 275 E CA -0.845 55.449 56.400 -0.177 0.000 0.781 275 E CB 2.219 31.862 29.700 -0.095 0.000 1.261 275 E HN 0.032 nan 8.360 nan 0.000 0.436 276 Q N 1.519 121.060 119.800 -0.433 0.000 2.333 276 Q HA 0.378 4.713 4.340 -0.009 0.000 0.267 276 Q C -0.809 174.897 176.000 -0.490 0.000 1.012 276 Q CA -0.662 54.918 55.803 -0.372 0.000 0.824 276 Q CB 1.768 30.413 28.738 -0.155 0.000 1.290 276 Q HN 0.444 nan 8.270 nan 0.000 0.449 277 H N 0.625 119.740 119.070 0.075 0.000 2.737 277 H HA 0.219 4.770 4.556 -0.010 0.000 0.358 277 H C -0.037 175.329 175.328 0.063 0.000 1.187 277 H CA -0.627 55.471 56.048 0.084 0.000 1.221 277 H CB 1.527 31.382 29.762 0.156 0.000 1.799 277 H HN 0.692 nan 8.280 nan 0.000 0.568 278 E N -0.034 120.273 120.200 0.178 0.000 2.371 278 E HA -0.059 4.286 4.350 -0.009 0.000 0.194 278 E C 0.055 176.721 176.600 0.110 0.000 1.012 278 E CA 0.943 57.405 56.400 0.104 0.000 0.860 278 E CB 0.356 30.097 29.700 0.068 0.000 0.811 278 E HN 0.552 nan 8.360 nan 0.000 0.502 279 D N -1.379 119.114 120.400 0.155 0.000 2.766 279 D HA 0.012 4.646 4.640 -0.009 0.000 0.284 279 D C -0.335 176.053 176.300 0.146 0.000 1.050 279 D CA -0.040 54.033 54.000 0.121 0.000 0.945 279 D CB 0.224 41.084 40.800 0.099 0.000 1.272 279 D HN 0.006 nan 8.370 nan 0.000 0.482 280 Y N 1.783 122.114 120.300 0.051 0.000 2.301 280 Y HA 0.416 4.960 4.550 -0.009 0.000 0.325 280 Y C -0.410 175.563 175.900 0.121 0.000 1.203 280 Y CA -0.142 57.964 58.100 0.011 0.000 1.255 280 Y CB 0.762 39.125 38.460 -0.163 0.000 1.232 280 Y HN -0.357 nan 8.280 nan 0.000 0.501 281 K N 6.513 126.635 120.400 -0.464 0.000 2.616 281 K HA 0.203 4.517 4.320 -0.009 0.000 0.255 281 K C -2.115 174.198 176.600 -0.478 0.000 0.995 281 K CA -0.661 55.491 56.287 -0.225 0.000 0.860 281 K CB 0.777 33.234 32.500 -0.071 0.000 1.264 281 K HN 0.602 nan 8.250 nan 0.000 0.451 282 F N 4.645 124.350 119.950 -0.409 0.000 2.472 282 F HA 0.251 4.773 4.527 -0.009 0.000 0.364 282 F C 0.209 175.913 175.800 -0.159 0.000 1.090 282 F CA 0.349 58.159 58.000 -0.316 0.000 1.188 282 F CB 0.707 39.590 39.000 -0.196 0.000 1.105 282 F HN 0.498 nan 8.300 nan 0.000 0.536 283 K N 4.618 124.557 120.400 -0.768 0.000 2.506 283 K HA 0.271 4.586 4.320 -0.009 0.000 0.204 283 K C 0.783 176.975 176.600 -0.680 0.000 1.045 283 K CA -0.083 55.885 56.287 -0.532 0.000 1.074 283 K CB 0.915 33.244 32.500 -0.286 0.000 0.842 283 K HN 0.764 nan 8.250 nan 0.000 0.514 284 G N 1.219 109.149 108.800 -1.449 0.000 2.574 284 G HA2 0.249 4.204 3.960 -0.009 0.000 0.248 284 G HA3 0.249 4.204 3.960 -0.009 0.000 0.248 284 G C -0.475 174.290 174.900 -0.226 0.000 1.422 284 G CA -0.409 44.229 45.100 -0.770 0.000 1.051 284 G HN -0.095 nan 8.290 nan 0.000 0.560 285 K N -0.059 120.461 120.400 0.200 0.000 2.221 285 K HA 0.653 4.967 4.320 -0.009 0.000 0.258 285 K C -0.806 176.144 176.600 0.583 0.000 0.944 285 K CA -0.503 56.008 56.287 0.373 0.000 0.823 285 K CB 2.020 34.655 32.500 0.225 0.000 1.113 285 K HN 0.557 nan 8.250 nan 0.000 0.431 286 A N 2.532 125.726 122.820 0.623 0.000 2.356 286 A HA 0.604 4.918 4.320 -0.009 0.000 0.310 286 A C -1.961 175.993 177.584 0.618 0.000 1.075 286 A CA -0.674 51.702 52.037 0.564 0.000 0.746 286 A CB 1.023 20.319 19.000 0.493 0.000 1.221 286 A HN 0.689 nan 8.150 nan 0.000 0.443 287 W N 3.857 125.305 121.300 0.247 0.000 2.756 287 W HA 0.598 5.252 4.660 -0.009 0.000 0.333 287 W C -2.400 174.146 176.519 0.044 0.000 1.025 287 W CA -1.547 55.867 57.345 0.116 0.000 1.246 287 W CB 1.556 31.039 29.460 0.037 0.000 1.358 287 W HN 0.581 nan 8.180 nan 0.000 0.444 288 L N 7.829 129.224 121.223 0.286 0.000 2.296 288 L HA 0.666 5.000 4.340 -0.009 0.000 0.286 288 L C -1.001 175.798 176.870 -0.118 0.000 1.023 288 L CA -0.624 54.198 54.840 -0.031 0.000 0.812 288 L CB 1.083 43.160 42.059 0.030 0.000 1.223 288 L HN 0.334 nan 8.230 nan 0.000 0.421 289 I N 5.962 126.397 120.570 -0.226 0.000 2.410 289 I HA 0.348 4.512 4.170 -0.009 0.000 0.286 289 I C -1.312 174.853 176.117 0.080 0.000 1.009 289 I CA -0.420 60.809 61.300 -0.119 0.000 1.111 289 I CB 1.456 39.289 38.000 -0.279 0.000 1.262 289 I HN 0.455 nan 8.210 nan 0.000 0.443 290 F N 5.125 125.081 119.950 0.009 0.000 2.529 290 F HA 0.809 5.330 4.527 -0.010 0.000 0.320 290 F C -0.117 175.768 175.800 0.142 0.000 1.118 290 F CA -1.492 56.564 58.000 0.093 0.000 0.915 290 F CB 2.019 41.097 39.000 0.130 0.000 1.161 290 F HN 0.346 nan 8.300 nan 0.000 0.445 291 G N 5.122 114.008 108.800 0.144 0.000 2.626 291 G HA2 0.631 4.585 3.960 -0.009 0.000 0.304 291 G HA3 0.631 4.585 3.960 -0.009 0.000 0.304 291 G C -1.804 172.990 174.900 -0.176 0.000 1.385 291 G CA -0.634 44.454 45.100 -0.020 0.000 0.957 291 G HN 1.044 nan 8.290 nan 0.000 0.504 292 V N 0.224 119.984 119.914 -0.255 0.000 3.188 292 V HA 0.744 4.858 4.120 -0.009 0.000 0.305 292 V C -2.322 173.645 176.094 -0.211 0.000 1.232 292 V CA -2.046 60.106 62.300 -0.245 0.000 1.043 292 V CB 2.255 33.842 31.823 -0.394 0.000 1.068 292 V HN 0.399 nan 8.190 nan 0.000 0.439 293 P HA 0.129 nan 4.420 nan 0.000 0.222 293 P C -0.375 176.577 177.300 -0.581 0.000 1.153 293 P CA 1.147 64.026 63.100 -0.369 0.000 0.798 293 P CB 0.055 31.553 31.700 -0.336 0.000 0.796 294 Y N -2.707 117.521 120.300 -0.121 0.000 2.562 294 Y HA 0.231 4.775 4.550 -0.010 0.000 0.345 294 Y C 1.856 177.664 175.900 -0.152 0.000 1.045 294 Y CA -0.691 57.341 58.100 -0.114 0.000 1.028 294 Y CB 0.875 39.289 38.460 -0.078 0.000 1.297 294 Y HN -0.453 nan 8.280 nan 0.000 0.463 295 T N 0.618 115.190 114.554 0.030 0.000 2.699 295 T HA -0.268 4.076 4.350 -0.009 0.000 0.268 295 T C 1.974 176.650 174.700 -0.041 0.000 1.036 295 T CA 2.036 64.090 62.100 -0.077 0.000 1.147 295 T CB -0.362 68.473 68.868 -0.054 0.000 0.862 295 T HN 0.781 nan 8.240 nan 0.000 0.446 296 A N 1.513 124.340 122.820 0.013 0.000 2.076 296 A HA -0.125 4.189 4.320 -0.009 0.000 0.220 296 A C 1.983 179.569 177.584 0.004 0.000 1.160 296 A CA 1.631 53.664 52.037 -0.007 0.000 0.653 296 A CB -0.617 18.355 19.000 -0.046 0.000 0.801 296 A HN 0.520 nan 8.150 nan 0.000 0.455 297 N N -0.775 117.937 118.700 0.021 0.000 2.336 297 N HA 0.208 4.942 4.740 -0.009 0.000 0.189 297 N C -0.164 175.322 175.510 -0.039 0.000 1.113 297 N CA -0.004 53.053 53.050 0.012 0.000 0.858 297 N CB -0.014 38.502 38.487 0.049 0.000 0.970 297 N HN 0.461 nan 8.380 nan 0.000 0.471 298 I N 2.314 122.841 120.570 -0.071 0.000 2.460 298 I HA -0.016 4.148 4.170 -0.009 0.000 0.297 298 I C -0.120 176.135 176.117 0.230 0.000 1.139 298 I CA -0.059 61.225 61.300 -0.028 0.000 1.340 298 I CB -0.118 37.813 38.000 -0.115 0.000 1.444 298 I HN -0.024 nan 8.210 nan 0.000 0.557 299 L N 7.646 129.105 121.223 0.394 0.000 2.453 299 L HA 0.017 4.352 4.340 -0.009 0.000 0.272 299 L C 0.299 177.401 176.870 0.387 0.000 1.182 299 L CA -0.289 54.682 54.840 0.218 0.000 0.858 299 L CB -0.353 41.841 42.059 0.225 0.000 1.120 299 L HN 0.588 nan 8.230 nan 0.000 0.474 300 Y N 0.568 121.032 120.300 0.274 0.000 4.079 300 Y HA -0.345 4.199 4.550 -0.010 0.000 0.223 300 Y C 1.776 177.769 175.900 0.155 0.000 1.155 300 Y CA 1.034 59.184 58.100 0.083 0.000 1.805 300 Y CB -1.915 36.429 38.460 -0.193 0.000 1.571 300 Y HN 0.642 nan 8.280 nan 0.000 0.654 301 K N 0.633 121.270 120.400 0.395 0.000 2.052 301 K HA -0.312 4.002 4.320 -0.009 0.000 0.215 301 K C 1.348 178.149 176.600 0.335 0.000 1.053 301 K CA 2.454 59.000 56.287 0.433 0.000 0.934 301 K CB -0.110 32.536 32.500 0.244 0.000 0.717 301 K HN 0.450 nan 8.250 nan 0.000 0.450 302 D N 0.528 121.046 120.400 0.197 0.000 2.084 302 D HA -0.129 4.505 4.640 -0.009 0.000 0.196 302 D C 1.584 177.953 176.300 0.115 0.000 0.985 302 D CA 1.433 55.515 54.000 0.137 0.000 0.826 302 D CB -0.627 40.223 40.800 0.083 0.000 0.978 302 D HN 0.299 nan 8.370 nan 0.000 0.456 303 D N -0.328 120.106 120.400 0.057 0.000 2.177 303 D HA -0.202 4.433 4.640 -0.009 0.000 0.189 303 D C 1.954 178.283 176.300 0.047 0.000 1.002 303 D CA 1.303 55.281 54.000 -0.036 0.000 0.845 303 D CB -0.322 40.357 40.800 -0.201 0.000 0.960 303 D HN 0.208 nan 8.370 nan 0.000 0.447 304 F N 0.512 120.648 119.950 0.310 0.000 2.134 304 F HA -0.089 4.433 4.527 -0.010 0.000 0.299 304 F C 2.535 178.521 175.800 0.310 0.000 1.097 304 F CA 0.777 59.002 58.000 0.375 0.000 1.264 304 F CB -0.150 39.113 39.000 0.438 0.000 1.001 304 F HN -0.029 nan 8.300 nan 0.000 0.479 305 E N 0.258 120.702 120.200 0.405 0.000 2.106 305 E HA -0.212 4.133 4.350 -0.009 0.000 0.192 305 E C 2.098 178.799 176.600 0.168 0.000 0.984 305 E CA 0.823 57.373 56.400 0.251 0.000 0.806 305 E CB -0.086 29.753 29.700 0.231 0.000 0.750 305 E HN 0.286 nan 8.360 nan 0.000 0.458 306 K N 0.641 121.131 120.400 0.149 0.000 2.026 306 K HA -0.152 4.163 4.320 -0.009 0.000 0.208 306 K C 2.083 178.740 176.600 0.095 0.000 1.048 306 K CA 1.352 57.691 56.287 0.086 0.000 0.929 306 K CB 0.002 32.526 32.500 0.041 0.000 0.713 306 K HN 0.073 nan 8.250 nan 0.000 0.439 307 M N 0.145 119.841 119.600 0.159 0.000 2.159 307 M HA -0.129 4.345 4.480 -0.009 0.000 0.263 307 M C 2.286 178.728 176.300 0.237 0.000 1.063 307 M CA 1.508 56.903 55.300 0.159 0.000 1.110 307 M CB -0.191 32.517 32.600 0.180 0.000 1.374 307 M HN 0.288 nan 8.290 nan 0.000 0.411 308 A N 0.410 123.404 122.820 0.289 0.000 1.902 308 A HA -0.044 4.270 4.320 -0.009 0.000 0.217 308 A C 2.367 179.943 177.584 -0.012 0.000 1.181 308 A CA 1.883 53.938 52.037 0.030 0.000 0.623 308 A CB -0.876 18.027 19.000 -0.162 0.000 0.818 308 A HN 0.484 nan 8.150 nan 0.000 0.443 309 A N -0.213 122.618 122.820 0.019 0.000 1.898 309 A HA -0.136 4.178 4.320 -0.009 0.000 0.216 309 A C 1.874 179.456 177.584 -0.002 0.000 1.181 309 A CA 1.596 53.635 52.037 0.002 0.000 0.620 309 A CB -0.469 18.540 19.000 0.016 0.000 0.819 309 A HN 0.614 nan 8.150 nan 0.000 0.442 310 E N -0.142 120.061 120.200 0.006 0.000 2.358 310 E HA -0.014 4.331 4.350 -0.009 0.000 0.195 310 E C -0.159 176.432 176.600 -0.015 0.000 1.010 310 E CA 0.429 56.828 56.400 -0.001 0.000 0.856 310 E CB 0.050 29.754 29.700 0.006 0.000 0.795 310 E HN 0.526 nan 8.360 nan 0.000 0.504 311 N N 0.836 119.507 118.700 -0.049 0.000 2.642 311 N HA 0.082 4.816 4.740 -0.009 0.000 0.308 311 N C -2.235 173.241 175.510 -0.057 0.000 1.914 311 N CA -0.693 52.304 53.050 -0.087 0.000 0.893 311 N CB 1.174 39.448 38.487 -0.356 0.000 1.322 311 N HN 0.085 nan 8.380 nan 0.000 0.490 312 P HA -0.054 nan 4.420 nan 0.000 0.228 312 P C 0.214 177.488 177.300 -0.044 0.000 1.151 312 P CA 1.190 64.260 63.100 -0.051 0.000 0.770 312 P CB 0.531 32.208 31.700 -0.039 0.000 0.786 313 D N -1.207 119.186 120.400 -0.011 0.000 2.407 313 D HA 0.055 4.690 4.640 -0.009 0.000 0.208 313 D C 0.933 177.260 176.300 0.045 0.000 1.083 313 D CA 0.296 54.297 54.000 0.002 0.000 0.844 313 D CB 0.115 40.920 40.800 0.008 0.000 0.967 313 D HN 0.186 nan 8.370 nan 0.000 0.506 314 N N -0.835 117.922 118.700 0.096 0.000 2.193 314 N HA 0.079 4.813 4.740 -0.009 0.000 0.210 314 N C -0.808 174.927 175.510 0.375 0.000 1.215 314 N CA -0.164 53.032 53.050 0.244 0.000 0.901 314 N CB 1.302 40.014 38.487 0.375 0.000 1.060 314 N HN -0.080 nan 8.380 nan 0.000 0.508 315 F N 1.640 121.555 119.950 -0.058 0.000 2.536 315 F HA 0.525 5.047 4.527 -0.009 0.000 0.322 315 F C -0.858 174.888 175.800 -0.090 0.000 1.144 315 F CA -1.461 56.482 58.000 -0.094 0.000 0.924 315 F CB 1.098 39.828 39.000 -0.450 0.000 1.181 315 F HN -0.288 nan 8.300 nan 0.000 0.438 316 R N 6.505 126.863 120.500 -0.238 0.000 2.437 316 R HA 0.676 5.010 4.340 -0.009 0.000 0.310 316 R C -2.164 173.799 176.300 -0.563 0.000 0.955 316 R CA -0.885 54.934 56.100 -0.468 0.000 0.851 316 R CB 1.528 31.547 30.300 -0.468 0.000 1.161 316 R HN 0.689 nan 8.270 nan 0.000 0.446 317 L N 3.734 124.566 121.223 -0.652 0.000 2.298 317 L HA 0.469 4.804 4.340 -0.009 0.000 0.284 317 L C -1.228 175.423 176.870 -0.364 0.000 1.013 317 L CA 0.185 54.693 54.840 -0.553 0.000 0.824 317 L CB 2.004 43.663 42.059 -0.668 0.000 1.221 317 L HN 0.624 nan 8.230 nan 0.000 0.418 318 T N 4.873 119.328 114.554 -0.166 0.000 2.792 318 T HA 0.511 4.855 4.350 -0.009 0.000 0.280 318 T C -0.974 173.672 174.700 -0.091 0.000 0.990 318 T CA -0.099 61.954 62.100 -0.078 0.000 0.960 318 T CB 0.516 69.501 68.868 0.195 0.000 0.939 318 T HN 0.238 nan 8.240 nan 0.000 0.439 319 Y N 1.214 121.564 120.300 0.083 0.000 2.376 319 Y HA 0.633 5.177 4.550 -0.010 0.000 0.325 319 Y C 0.354 176.269 175.900 0.024 0.000 1.199 319 Y CA -1.753 56.376 58.100 0.048 0.000 1.206 319 Y CB 1.295 39.767 38.460 0.020 0.000 1.229 319 Y HN 0.708 nan 8.280 nan 0.000 0.480 320 A N 4.042 126.968 122.820 0.176 0.000 2.409 320 A HA 0.649 4.964 4.320 -0.009 0.000 0.300 320 A C -1.042 176.502 177.584 -0.066 0.000 1.273 320 A CA -0.497 51.566 52.037 0.043 0.000 0.774 320 A CB -0.452 18.572 19.000 0.039 0.000 1.144 320 A HN 0.712 nan 8.150 nan 0.000 0.472 321 I N 3.199 123.708 120.570 -0.101 0.000 2.337 321 I HA 0.118 4.283 4.170 -0.009 0.000 0.285 321 I C 1.616 177.585 176.117 -0.246 0.000 1.041 321 I CA -0.260 60.929 61.300 -0.184 0.000 1.199 321 I CB 1.674 39.576 38.000 -0.164 0.000 1.370 321 I HN 0.771 nan 8.210 nan 0.000 0.470 322 S N 5.799 121.306 115.700 -0.321 0.000 2.382 322 S HA -0.069 4.395 4.470 -0.009 0.000 0.228 322 S C 1.630 176.006 174.600 -0.373 0.000 1.027 322 S CA 0.732 58.672 58.200 -0.432 0.000 0.991 322 S CB -0.010 62.903 63.200 -0.479 0.000 0.823 322 S HN 0.594 nan 8.310 nan 0.000 0.469 323 R N 0.782 121.036 120.500 -0.410 0.000 2.388 323 R HA 0.326 4.661 4.340 -0.009 0.000 0.247 323 R C 0.758 176.921 176.300 -0.228 0.000 0.931 323 R CA 0.264 56.145 56.100 -0.365 0.000 1.082 323 R CB 0.047 29.979 30.300 -0.614 0.000 1.135 323 R HN 0.675 nan 8.270 nan 0.000 0.525 324 E N -0.359 119.727 120.200 -0.190 0.000 2.474 324 E HA 0.094 4.438 4.350 -0.009 0.000 0.215 324 E C -0.071 176.481 176.600 -0.081 0.000 0.867 324 E CA 0.107 56.450 56.400 -0.095 0.000 1.135 324 E CB 0.904 30.566 29.700 -0.064 0.000 1.147 324 E HN 0.153 nan 8.360 nan 0.000 0.534 325 Q N 1.025 120.760 119.800 -0.110 0.000 2.342 325 Q HA 0.430 4.764 4.340 -0.009 0.000 0.267 325 Q C -0.987 174.952 176.000 -0.101 0.000 1.038 325 Q CA -0.387 55.366 55.803 -0.082 0.000 0.832 325 Q CB 2.482 31.179 28.738 -0.068 0.000 1.323 325 Q HN -0.159 nan 8.270 nan 0.000 0.448 326 K N 1.076 121.434 120.400 -0.070 0.000 2.270 326 K HA 0.422 4.736 4.320 -0.009 0.000 0.255 326 K C -0.556 176.011 176.600 -0.056 0.000 0.936 326 K CA -0.493 55.752 56.287 -0.069 0.000 0.809 326 K CB 1.935 34.405 32.500 -0.050 0.000 1.131 326 K HN 0.457 nan 8.250 nan 0.000 0.427 327 T N 1.308 115.828 114.554 -0.058 0.000 2.802 327 T HA 0.035 4.379 4.350 -0.009 0.000 0.305 327 T C 1.567 176.248 174.700 -0.031 0.000 1.053 327 T CA 0.164 62.239 62.100 -0.042 0.000 1.058 327 T CB 1.116 69.964 68.868 -0.033 0.000 0.988 327 T HN 0.739 nan 8.240 nan 0.000 0.539 328 A N 1.903 124.706 122.820 -0.028 0.000 1.892 328 A HA -0.157 4.158 4.320 -0.009 0.000 0.218 328 A C 1.832 179.406 177.584 -0.017 0.000 1.188 328 A CA 1.916 53.940 52.037 -0.023 0.000 0.631 328 A CB -0.679 18.308 19.000 -0.023 0.000 0.822 328 A HN 0.877 nan 8.150 nan 0.000 0.447 329 D N -0.963 119.428 120.400 -0.015 0.000 2.384 329 D HA 0.093 4.728 4.640 -0.009 0.000 0.222 329 D C 1.380 177.673 176.300 -0.012 0.000 0.976 329 D CA 1.228 55.222 54.000 -0.010 0.000 0.915 329 D CB -0.591 40.206 40.800 -0.005 0.000 0.896 329 D HN 0.833 nan 8.370 nan 0.000 0.523 330 G N 0.030 108.819 108.800 -0.018 0.000 2.157 330 G HA2 -0.188 3.766 3.960 -0.009 0.000 0.248 330 G HA3 -0.188 3.766 3.960 -0.009 0.000 0.248 330 G C 0.674 175.557 174.900 -0.028 0.000 0.979 330 G CA 0.156 45.243 45.100 -0.022 0.000 0.650 330 G HN 0.717 nan 8.290 nan 0.000 0.529 331 G N -0.578 108.207 108.800 -0.026 0.000 2.543 331 G HA2 0.559 4.514 3.960 -0.009 0.000 0.290 331 G HA3 0.559 4.514 3.960 -0.009 0.000 0.290 331 G C 0.045 174.895 174.900 -0.083 0.000 1.310 331 G CA -0.622 44.461 45.100 -0.028 0.000 1.025 331 G HN 0.393 nan 8.290 nan 0.000 0.502 332 K N -0.297 120.029 120.400 -0.123 0.000 2.297 332 K HA 0.294 4.609 4.320 -0.009 0.000 0.286 332 K C -0.470 175.820 176.600 -0.516 0.000 1.053 332 K CA -0.331 55.749 56.287 -0.345 0.000 0.940 332 K CB 1.722 33.934 32.500 -0.479 0.000 1.019 332 K HN 0.090 nan 8.250 nan 0.000 0.475 333 V N 5.373 125.027 119.914 -0.434 0.000 2.427 333 V HA 0.071 4.185 4.120 -0.009 0.000 0.268 333 V C -0.480 175.330 176.094 -0.473 0.000 1.046 333 V CA -0.072 62.036 62.300 -0.319 0.000 0.970 333 V CB -0.691 31.034 31.823 -0.162 0.000 1.001 333 V HN 0.521 nan 8.190 nan 0.000 0.476 334 Y N 2.637 122.912 120.300 -0.042 0.000 2.568 334 Y HA 0.397 4.941 4.550 -0.010 0.000 0.327 334 Y C 1.273 177.154 175.900 -0.033 0.000 1.163 334 Y CA -0.801 57.274 58.100 -0.042 0.000 1.219 334 Y CB 1.017 39.447 38.460 -0.049 0.000 1.308 334 Y HN 0.226 nan 8.280 nan 0.000 0.503 335 V N 0.961 120.972 119.914 0.163 0.000 2.278 335 V HA -0.350 3.764 4.120 -0.009 0.000 0.251 335 V C 2.313 178.409 176.094 0.004 0.000 1.062 335 V CA 2.460 64.801 62.300 0.067 0.000 1.038 335 V CB -0.605 31.253 31.823 0.059 0.000 0.646 335 V HN 0.912 nan 8.190 nan 0.000 0.447 336 Q N 0.177 119.978 119.800 0.001 0.000 2.226 336 Q HA -0.175 4.159 4.340 -0.009 0.000 0.204 336 Q C 2.093 178.054 176.000 -0.066 0.000 0.975 336 Q CA 2.151 57.898 55.803 -0.094 0.000 0.866 336 Q CB -0.824 27.849 28.738 -0.109 0.000 0.915 336 Q HN 0.649 nan 8.270 nan 0.000 0.440 337 S N 1.250 116.966 115.700 0.026 0.000 2.368 337 S HA -0.045 4.419 4.470 -0.009 0.000 0.225 337 S C 1.910 176.505 174.600 -0.009 0.000 1.030 337 S CA 0.971 59.177 58.200 0.011 0.000 0.999 337 S CB -0.089 63.130 63.200 0.032 0.000 0.844 337 S HN 0.307 nan 8.310 nan 0.000 0.459 338 R N 0.990 121.505 120.500 0.025 0.000 2.115 338 R HA 0.134 4.469 4.340 -0.009 0.000 0.226 338 R C 2.306 178.670 176.300 0.106 0.000 1.100 338 R CA 0.566 56.737 56.100 0.118 0.000 0.980 338 R CB -1.342 29.057 30.300 0.165 0.000 0.875 338 R HN 0.360 nan 8.270 nan 0.000 0.445 339 V N 0.719 120.589 119.914 -0.074 0.000 2.255 339 V HA -0.262 3.852 4.120 -0.009 0.000 0.247 339 V C 2.540 178.539 176.094 -0.159 0.000 1.051 339 V CA 2.234 64.404 62.300 -0.217 0.000 1.018 339 V CB -0.709 30.799 31.823 -0.525 0.000 0.641 339 V HN 0.351 nan 8.190 nan 0.000 0.445 340 S N -0.660 114.952 115.700 -0.148 0.000 2.351 340 S HA -0.322 4.142 4.470 -0.009 0.000 0.220 340 S C 2.134 176.694 174.600 -0.067 0.000 1.035 340 S CA 2.278 60.421 58.200 -0.094 0.000 1.031 340 S CB -0.433 62.722 63.200 -0.076 0.000 0.928 340 S HN 0.717 nan 8.310 nan 0.000 0.433 341 E N -0.996 119.143 120.200 -0.101 0.000 2.147 341 E HA -0.203 4.141 4.350 -0.009 0.000 0.199 341 E C 0.554 176.971 176.600 -0.306 0.000 1.005 341 E CA 1.522 57.773 56.400 -0.248 0.000 0.810 341 E CB -0.146 29.314 29.700 -0.400 0.000 0.736 341 E HN 0.811 nan 8.360 nan 0.000 0.460 342 Y N -1.165 119.177 120.300 0.069 0.000 2.681 342 Y HA 0.398 4.942 4.550 -0.009 0.000 0.267 342 Y C 1.460 177.417 175.900 0.095 0.000 1.166 342 Y CA -0.130 58.057 58.100 0.146 0.000 1.209 342 Y CB 0.546 39.218 38.460 0.353 0.000 1.161 342 Y HN 0.125 nan 8.280 nan 0.000 0.534 343 A N 0.253 123.130 122.820 0.095 0.000 1.892 343 A HA -0.257 4.057 4.320 -0.009 0.000 0.218 343 A C 2.060 179.679 177.584 0.059 0.000 1.188 343 A CA 2.396 54.402 52.037 -0.052 0.000 0.631 343 A CB -0.447 18.577 19.000 0.039 0.000 0.822 343 A HN 0.445 nan 8.150 nan 0.000 0.447 344 D N -1.142 119.382 120.400 0.207 0.000 2.104 344 D HA -0.185 4.449 4.640 -0.009 0.000 0.194 344 D C 1.953 178.407 176.300 0.257 0.000 0.994 344 D CA 1.724 55.885 54.000 0.268 0.000 0.830 344 D CB -0.187 40.729 40.800 0.193 0.000 0.959 344 D HN 0.734 nan 8.370 nan 0.000 0.452 345 E N 0.371 120.722 120.200 0.252 0.000 2.150 345 E HA -0.110 4.234 4.350 -0.009 0.000 0.193 345 E C 2.443 179.223 176.600 0.300 0.000 0.985 345 E CA 0.254 56.809 56.400 0.259 0.000 0.814 345 E CB 0.080 29.942 29.700 0.271 0.000 0.752 345 E HN 0.210 nan 8.360 nan 0.000 0.466 346 L N -0.304 121.089 121.223 0.283 0.000 2.109 346 L HA -0.103 4.232 4.340 -0.009 0.000 0.207 346 L C 2.176 179.154 176.870 0.179 0.000 1.086 346 L CA 0.918 55.895 54.840 0.229 0.000 0.760 346 L CB -0.317 41.804 42.059 0.104 0.000 0.910 346 L HN 0.188 nan 8.230 nan 0.000 0.437 347 F N 0.243 120.352 119.950 0.265 0.000 2.146 347 F HA -0.204 4.317 4.527 -0.010 0.000 0.298 347 F C 2.498 178.387 175.800 0.148 0.000 1.096 347 F CA 0.899 59.012 58.000 0.188 0.000 1.275 347 F CB -0.224 38.877 39.000 0.168 0.000 1.008 347 F HN 0.029 nan 8.300 nan 0.000 0.480 348 E N 0.249 120.644 120.200 0.324 0.000 2.097 348 E HA -0.276 4.068 4.350 -0.009 0.000 0.196 348 E C 2.154 178.868 176.600 0.190 0.000 1.000 348 E CA 1.769 58.299 56.400 0.216 0.000 0.804 348 E CB -0.221 29.586 29.700 0.179 0.000 0.740 348 E HN 0.431 nan 8.360 nan 0.000 0.454 349 M N -0.188 119.542 119.600 0.217 0.000 2.156 349 M HA -0.088 4.386 4.480 -0.009 0.000 0.264 349 M C 2.245 178.660 176.300 0.192 0.000 1.067 349 M CA 1.080 56.504 55.300 0.207 0.000 1.131 349 M CB -0.071 32.688 32.600 0.264 0.000 1.368 349 M HN 0.118 nan 8.290 nan 0.000 0.416 350 I N 0.218 120.914 120.570 0.211 0.000 2.423 350 I HA -0.299 3.866 4.170 -0.009 0.000 0.254 350 I C 1.745 177.936 176.117 0.123 0.000 1.151 350 I CA 1.354 62.760 61.300 0.176 0.000 1.421 350 I CB -0.185 37.944 38.000 0.215 0.000 1.079 350 I HN 0.402 nan 8.210 nan 0.000 0.431 351 Q N 0.398 120.276 119.800 0.130 0.000 2.365 351 Q HA 0.042 4.377 4.340 -0.009 0.000 0.203 351 Q C -0.025 176.014 176.000 0.064 0.000 0.929 351 Q CA 0.197 56.048 55.803 0.081 0.000 0.948 351 Q CB 0.286 29.075 28.738 0.085 0.000 1.043 351 Q HN 0.238 nan 8.270 nan 0.000 0.505 352 K N 1.365 121.812 120.400 0.079 0.000 2.144 352 K HA 0.147 4.461 4.320 -0.009 0.000 0.270 352 K C -1.737 174.892 176.600 0.048 0.000 1.005 352 K CA -2.012 54.315 56.287 0.067 0.000 0.932 352 K CB 0.905 33.458 32.500 0.089 0.000 1.021 352 K HN -0.155 nan 8.250 nan 0.000 0.462 353 P HA -0.068 nan 4.420 nan 0.000 0.227 353 P C 0.271 177.586 177.300 0.025 0.000 1.161 353 P CA 0.910 64.016 63.100 0.009 0.000 0.788 353 P CB 0.157 31.860 31.700 0.004 0.000 0.822 354 N N -0.564 118.180 118.700 0.074 0.000 2.434 354 N HA 0.007 4.742 4.740 -0.009 0.000 0.196 354 N C -0.370 175.272 175.510 0.220 0.000 1.183 354 N CA 0.257 53.392 53.050 0.141 0.000 0.849 354 N CB -0.438 38.125 38.487 0.127 0.000 0.992 354 N HN -0.061 nan 8.380 nan 0.000 0.460 355 T N 1.296 115.938 114.554 0.147 0.000 2.749 355 T HA 0.205 4.549 4.350 -0.009 0.000 0.287 355 T C -0.626 174.160 174.700 0.144 0.000 0.970 355 T CA -0.339 61.887 62.100 0.210 0.000 0.980 355 T CB 1.046 70.020 68.868 0.177 0.000 0.924 355 T HN 0.183 nan 8.240 nan 0.000 0.456 356 H N 1.593 120.813 119.070 0.250 0.000 2.457 356 H HA 0.522 5.072 4.556 -0.009 0.000 0.335 356 H C -0.668 174.822 175.328 0.270 0.000 1.115 356 H CA -0.662 55.543 56.048 0.262 0.000 1.219 356 H CB 1.861 31.831 29.762 0.347 0.000 1.471 356 H HN 0.267 nan 8.280 nan 0.000 0.491 357 V N 4.298 124.372 119.914 0.266 0.000 2.459 357 V HA 0.212 4.326 4.120 -0.009 0.000 0.295 357 V C -0.889 175.181 176.094 -0.039 0.000 1.029 357 V CA -0.659 61.753 62.300 0.187 0.000 0.874 357 V CB 0.978 32.940 31.823 0.231 0.000 0.985 357 V HN 0.592 nan 8.190 nan 0.000 0.438 358 Y N 4.044 124.364 120.300 0.035 0.000 2.446 358 Y HA 0.720 5.264 4.550 -0.010 0.000 0.345 358 Y C 0.070 175.972 175.900 0.003 0.000 0.984 358 Y CA -0.737 57.401 58.100 0.064 0.000 1.058 358 Y CB 2.124 40.744 38.460 0.267 0.000 1.220 358 Y HN 0.556 nan 8.280 nan 0.000 0.455 359 M N 4.565 124.242 119.600 0.128 0.000 2.213 359 M HA 0.659 5.133 4.480 -0.009 0.000 0.286 359 M C -2.135 174.252 176.300 0.146 0.000 1.008 359 M CA -0.261 55.111 55.300 0.120 0.000 0.937 359 M CB 1.401 33.984 32.600 -0.027 0.000 1.600 359 M HN 0.870 nan 8.290 nan 0.000 0.450 360 C N 4.024 123.431 119.300 0.179 0.000 2.880 360 C HA 1.019 5.474 4.460 -0.009 0.000 0.320 360 C C -0.059 174.915 174.990 -0.027 0.000 1.176 360 C CA 1.004 60.037 59.018 0.025 0.000 1.390 360 C CB 1.261 28.921 27.740 -0.135 0.000 1.846 360 C HN 1.237 nan 8.230 nan 0.000 0.478 361 G N 3.506 112.168 108.800 -0.231 0.000 2.340 361 G HA2 0.209 4.164 3.960 -0.009 0.000 0.282 361 G HA3 0.209 4.164 3.960 -0.009 0.000 0.282 361 G C -1.607 172.809 174.900 -0.805 0.000 1.312 361 G CA -0.725 44.155 45.100 -0.366 0.000 0.942 361 G HN 0.964 nan 8.290 nan 0.000 0.495 362 L N 0.866 121.789 121.223 -0.500 0.000 2.461 362 L HA 0.204 4.539 4.340 -0.009 0.000 0.272 362 L C 2.113 178.842 176.870 -0.236 0.000 1.197 362 L CA -0.291 54.316 54.840 -0.388 0.000 0.836 362 L CB 0.569 42.551 42.059 -0.128 0.000 1.105 362 L HN 0.790 nan 8.230 nan 0.000 0.477 363 K N 2.440 122.739 120.400 -0.169 0.000 2.127 363 K HA -0.255 4.059 4.320 -0.009 0.000 0.212 363 K C 1.885 178.451 176.600 -0.056 0.000 1.050 363 K CA 1.817 58.057 56.287 -0.077 0.000 0.929 363 K CB -0.503 31.977 32.500 -0.033 0.000 0.715 363 K HN 0.989 nan 8.250 nan 0.000 0.457 364 G N 2.000 110.763 108.800 -0.060 0.000 2.485 364 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.221 364 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.221 364 G C 1.421 176.282 174.900 -0.065 0.000 1.115 364 G CA 1.316 46.381 45.100 -0.058 0.000 0.751 364 G HN 0.488 nan 8.290 nan 0.000 0.567 365 M N -0.828 118.737 119.600 -0.058 0.000 2.492 365 M HA 0.193 4.667 4.480 -0.009 0.000 0.262 365 M C 2.227 178.515 176.300 -0.019 0.000 1.090 365 M CA 1.606 56.880 55.300 -0.043 0.000 1.110 365 M CB -0.118 32.469 32.600 -0.021 0.000 1.407 365 M HN 0.282 nan 8.290 nan 0.000 0.470 366 Q N 1.319 121.119 119.800 0.001 0.000 2.008 366 Q HA -0.010 4.325 4.340 -0.009 0.000 0.196 366 Q C -0.788 175.241 176.000 0.048 0.000 0.973 366 Q CA 1.145 56.982 55.803 0.058 0.000 0.826 366 Q CB -0.859 27.928 28.738 0.082 0.000 0.894 366 Q HN 0.280 nan 8.270 nan 0.000 0.439 367 P HA -0.185 nan 4.420 nan 0.000 0.216 367 P C -1.687 175.586 177.300 -0.045 0.000 1.167 367 P CA 2.633 65.731 63.100 -0.003 0.000 0.914 367 P CB -1.178 30.512 31.700 -0.018 0.000 0.793 368 P HA -0.070 nan 4.420 nan 0.000 0.221 368 P C 1.665 178.887 177.300 -0.130 0.000 1.150 368 P CA 1.311 64.344 63.100 -0.112 0.000 0.800 368 P CB -0.420 31.190 31.700 -0.151 0.000 0.787 369 I N 0.328 120.840 120.570 -0.098 0.000 2.286 369 I HA -0.169 3.996 4.170 -0.009 0.000 0.245 369 I C 2.083 178.129 176.117 -0.118 0.000 1.104 369 I CA 1.436 62.660 61.300 -0.128 0.000 1.397 369 I CB -0.712 37.280 38.000 -0.013 0.000 1.072 369 I HN -0.131 nan 8.210 nan 0.000 0.417 370 D N 0.643 121.020 120.400 -0.038 0.000 2.178 370 D HA -0.160 4.474 4.640 -0.009 0.000 0.201 370 D C 2.122 178.128 176.300 -0.491 0.000 0.980 370 D CA 1.045 54.895 54.000 -0.250 0.000 0.842 370 D CB -0.108 40.669 40.800 -0.038 0.000 0.948 370 D HN 0.295 nan 8.370 nan 0.000 0.472 371 E N 0.026 120.075 120.200 -0.253 0.000 2.107 371 E HA -0.055 4.289 4.350 -0.009 0.000 0.191 371 E C 2.091 178.570 176.600 -0.201 0.000 0.982 371 E CA 0.643 56.919 56.400 -0.206 0.000 0.809 371 E CB -0.253 29.376 29.700 -0.119 0.000 0.756 371 E HN 0.248 nan 8.360 nan 0.000 0.459 372 T N 0.863 115.279 114.554 -0.229 0.000 2.777 372 T HA -0.078 4.266 4.350 -0.009 0.000 0.266 372 T C 1.782 176.368 174.700 -0.189 0.000 1.040 372 T CA 0.870 62.839 62.100 -0.219 0.000 1.141 372 T CB -0.429 68.261 68.868 -0.296 0.000 0.868 372 T HN 0.135 nan 8.240 nan 0.000 0.444 373 F N 1.615 121.382 119.950 -0.306 0.000 2.069 373 F HA -0.191 4.330 4.527 -0.010 0.000 0.298 373 F C 2.926 178.572 175.800 -0.256 0.000 1.113 373 F CA 1.063 58.867 58.000 -0.326 0.000 1.214 373 F CB -0.738 37.780 39.000 -0.805 0.000 0.978 373 F HN 0.107 nan 8.300 nan 0.000 0.474 374 T N 0.032 114.391 114.554 -0.326 0.000 2.635 374 T HA -0.297 4.047 4.350 -0.009 0.000 0.267 374 T C 2.141 176.863 174.700 0.037 0.000 1.040 374 T CA 1.497 63.543 62.100 -0.090 0.000 1.156 374 T CB -0.770 68.018 68.868 -0.133 0.000 0.863 374 T HN 0.348 nan 8.240 nan 0.000 0.430 375 A N 1.693 124.512 122.820 -0.001 0.000 1.883 375 A HA -0.142 4.172 4.320 -0.009 0.000 0.217 375 A C 2.301 179.934 177.584 0.083 0.000 1.186 375 A CA 1.408 53.462 52.037 0.027 0.000 0.624 375 A CB -0.430 18.567 19.000 -0.005 0.000 0.822 375 A HN 0.376 nan 8.150 nan 0.000 0.444 376 E N -0.115 120.176 120.200 0.153 0.000 2.208 376 E HA -0.044 4.300 4.350 -0.009 0.000 0.193 376 E C 2.247 179.018 176.600 0.286 0.000 0.988 376 E CA 0.992 57.551 56.400 0.265 0.000 0.828 376 E CB -0.484 29.434 29.700 0.362 0.000 0.763 376 E HN 0.596 nan 8.360 nan 0.000 0.478 377 A N 1.511 124.463 122.820 0.220 0.000 1.855 377 A HA -0.201 4.113 4.320 -0.009 0.000 0.215 377 A C 2.074 179.636 177.584 -0.036 0.000 1.191 377 A CA 1.483 53.488 52.037 -0.054 0.000 0.613 377 A CB -0.485 18.550 19.000 0.058 0.000 0.829 377 A HN 0.170 nan 8.150 nan 0.000 0.442 378 E N -0.210 120.006 120.200 0.028 0.000 2.097 378 E HA -0.218 4.126 4.350 -0.009 0.000 0.196 378 E C 1.993 178.601 176.600 0.012 0.000 1.000 378 E CA 1.500 57.910 56.400 0.017 0.000 0.804 378 E CB -0.161 29.555 29.700 0.028 0.000 0.740 378 E HN 0.531 nan 8.360 nan 0.000 0.454 379 K N 0.146 120.566 120.400 0.033 0.000 2.286 379 K HA -0.124 4.190 4.320 -0.009 0.000 0.203 379 K C 0.943 177.559 176.600 0.027 0.000 1.045 379 K CA 0.937 57.247 56.287 0.038 0.000 0.935 379 K CB 0.100 32.639 32.500 0.066 0.000 0.737 379 K HN -0.035 nan 8.250 nan 0.000 0.460 380 R N -0.900 119.602 120.500 0.002 0.000 2.690 380 R HA 0.120 4.454 4.340 -0.009 0.000 0.419 380 R C -0.100 176.170 176.300 -0.050 0.000 1.090 380 R CA 0.173 56.264 56.100 -0.015 0.000 1.064 380 R CB 1.315 31.604 30.300 -0.019 0.000 1.391 380 R HN 0.195 nan 8.270 nan 0.000 0.586 381 G N 1.623 110.399 108.800 -0.040 0.000 2.338 381 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.296 381 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.296 381 G C -0.470 174.387 174.900 -0.072 0.000 1.040 381 G CA 0.497 45.572 45.100 -0.043 0.000 1.004 381 G HN 0.267 nan 8.290 nan 0.000 0.509 382 L N -0.737 120.428 121.223 -0.097 0.000 2.506 382 L HA 0.679 5.013 4.340 -0.009 0.000 0.257 382 L C -0.900 175.912 176.870 -0.097 0.000 0.964 382 L CA -1.170 53.589 54.840 -0.134 0.000 0.836 382 L CB 2.023 43.925 42.059 -0.262 0.000 1.384 382 L HN 0.150 nan 8.230 nan 0.000 0.410 383 N N 2.320 120.972 118.700 -0.080 0.000 2.469 383 N HA 0.061 4.796 4.740 -0.009 0.000 0.253 383 N C -0.035 175.466 175.510 -0.015 0.000 0.970 383 N CA -0.322 52.711 53.050 -0.028 0.000 0.940 383 N CB 1.051 39.513 38.487 -0.042 0.000 1.128 383 N HN 0.893 nan 8.380 nan 0.000 0.503 384 W N 5.127 126.361 121.300 -0.110 0.000 2.425 384 W HA 0.014 4.668 4.660 -0.010 0.000 0.277 384 W C 1.459 177.883 176.519 -0.158 0.000 1.231 384 W CA 0.997 58.273 57.345 -0.114 0.000 1.248 384 W CB 0.393 29.843 29.460 -0.017 0.000 1.117 384 W HN 0.622 nan 8.180 nan 0.000 0.568 385 E N 0.151 120.236 120.200 -0.192 0.000 2.072 385 E HA -0.254 4.091 4.350 -0.009 0.000 0.191 385 E C 1.774 178.104 176.600 -0.449 0.000 0.985 385 E CA 1.608 57.766 56.400 -0.403 0.000 0.801 385 E CB -0.431 29.190 29.700 -0.131 0.000 0.750 385 E HN 0.489 nan 8.360 nan 0.000 0.452 386 E N 0.861 120.884 120.200 -0.296 0.000 2.023 386 E HA -0.181 4.163 4.350 -0.009 0.000 0.196 386 E C 2.181 178.586 176.600 -0.324 0.000 1.003 386 E CA 1.319 57.567 56.400 -0.253 0.000 0.809 386 E CB -0.023 29.575 29.700 -0.169 0.000 0.755 386 E HN 0.114 nan 8.360 nan 0.000 0.449 387 M N -0.102 119.283 119.600 -0.359 0.000 2.108 387 M HA -0.202 4.272 4.480 -0.009 0.000 0.261 387 M C 2.538 178.527 176.300 -0.517 0.000 1.066 387 M CA 1.525 56.611 55.300 -0.357 0.000 1.107 387 M CB -0.194 32.233 32.600 -0.289 0.000 1.356 387 M HN 0.060 nan 8.290 nan 0.000 0.406 388 R N 0.141 120.130 120.500 -0.851 0.000 2.070 388 R HA -0.119 4.216 4.340 -0.009 0.000 0.233 388 R C 2.273 178.183 176.300 -0.650 0.000 1.137 388 R CA 1.567 57.037 56.100 -1.050 0.000 0.945 388 R CB -0.104 29.212 30.300 -1.640 0.000 0.845 388 R HN 0.312 nan 8.270 nan 0.000 0.430 389 R N 0.141 120.337 120.500 -0.505 0.000 2.136 389 R HA -0.189 4.145 4.340 -0.009 0.000 0.242 389 R C 2.446 178.602 176.300 -0.241 0.000 1.131 389 R CA 2.432 58.345 56.100 -0.311 0.000 0.937 389 R CB -0.571 29.585 30.300 -0.239 0.000 0.863 389 R HN 0.385 nan 8.270 nan 0.000 0.435 390 S N 0.541 116.098 115.700 -0.238 0.000 2.382 390 S HA -0.168 4.296 4.470 -0.009 0.000 0.228 390 S C 2.053 176.545 174.600 -0.181 0.000 1.027 390 S CA 1.217 59.308 58.200 -0.182 0.000 0.991 390 S CB -0.293 62.810 63.200 -0.162 0.000 0.823 390 S HN 0.205 nan 8.310 nan 0.000 0.469 391 M N 1.356 120.824 119.600 -0.220 0.000 2.086 391 M HA -0.068 4.406 4.480 -0.009 0.000 0.261 391 M C 2.485 178.714 176.300 -0.118 0.000 1.067 391 M CA 1.557 56.756 55.300 -0.168 0.000 1.116 391 M CB -0.278 32.224 32.600 -0.163 0.000 1.348 391 M HN 0.253 nan 8.290 nan 0.000 0.407 392 K N -0.044 120.279 120.400 -0.128 0.000 2.063 392 K HA -0.185 4.129 4.320 -0.009 0.000 0.208 392 K C 1.865 178.466 176.600 0.002 0.000 1.048 392 K CA 1.425 57.692 56.287 -0.033 0.000 0.928 392 K CB -0.019 32.446 32.500 -0.058 0.000 0.713 392 K HN 0.335 nan 8.250 nan 0.000 0.442 393 K N 0.610 120.971 120.400 -0.064 0.000 2.097 393 K HA -0.134 4.181 4.320 -0.009 0.000 0.205 393 K C 1.523 177.987 176.600 -0.227 0.000 1.050 393 K CA 1.268 57.519 56.287 -0.059 0.000 0.938 393 K CB 0.048 32.499 32.500 -0.083 0.000 0.718 393 K HN 0.201 nan 8.250 nan 0.000 0.442 394 E N 0.358 120.396 120.200 -0.271 0.000 2.502 394 E HA -0.051 4.293 4.350 -0.009 0.000 0.194 394 E C -0.722 175.584 176.600 -0.491 0.000 1.062 394 E CA 0.013 56.163 56.400 -0.416 0.000 0.867 394 E CB -0.048 29.508 29.700 -0.239 0.000 0.888 394 E HN 0.305 nan 8.360 nan 0.000 0.510 395 H N -0.742 118.288 119.070 -0.066 0.000 2.713 395 H HA -0.185 4.365 4.556 -0.009 0.000 0.311 395 H C 0.260 175.490 175.328 -0.163 0.000 1.175 395 H CA 0.871 56.872 56.048 -0.079 0.000 1.143 395 H CB -2.094 27.690 29.762 0.038 0.000 1.434 395 H HN 0.354 nan 8.280 nan 0.000 0.418 396 R N -0.576 119.804 120.500 -0.200 0.000 2.432 396 R HA 0.118 4.452 4.340 -0.009 0.000 0.260 396 R C 0.193 176.387 176.300 -0.175 0.000 0.935 396 R CA 0.009 55.916 56.100 -0.323 0.000 1.080 396 R CB 1.105 31.193 30.300 -0.352 0.000 1.155 396 R HN 0.353 nan 8.270 nan 0.000 0.531 397 W N 2.173 123.140 121.300 -0.554 0.000 2.715 397 W HA 0.343 4.997 4.660 -0.009 0.000 0.331 397 W C -1.720 174.508 176.519 -0.484 0.000 1.031 397 W CA -0.325 56.803 57.345 -0.361 0.000 1.237 397 W CB 1.013 30.340 29.460 -0.222 0.000 1.378 397 W HN 0.065 nan 8.180 nan 0.000 0.454 398 H N 4.518 123.192 119.070 -0.661 0.000 2.667 398 H HA 0.557 5.107 4.556 -0.010 0.000 0.353 398 H C -1.045 174.033 175.328 -0.417 0.000 1.072 398 H CA -0.758 55.038 56.048 -0.419 0.000 1.214 398 H CB 2.727 32.238 29.762 -0.418 0.000 1.600 398 H HN 0.072 nan 8.280 nan 0.000 0.527 399 V N 2.570 122.428 119.914 -0.093 0.000 2.623 399 V HA 0.166 4.281 4.120 -0.009 0.000 0.304 399 V C -0.501 175.625 176.094 0.054 0.000 1.054 399 V CA -0.628 61.641 62.300 -0.052 0.000 0.882 399 V CB 2.434 34.246 31.823 -0.017 0.000 1.002 399 V HN 0.718 nan 8.190 nan 0.000 0.424 400 E N 3.356 123.596 120.200 0.066 0.000 2.373 400 E HA 0.679 5.023 4.350 -0.009 0.000 0.251 400 E C -1.794 174.852 176.600 0.077 0.000 0.923 400 E CA -0.118 56.340 56.400 0.097 0.000 0.798 400 E CB 1.881 31.642 29.700 0.102 0.000 1.303 400 E HN 0.422 nan 8.360 nan 0.000 0.412 401 V N 5.605 125.552 119.914 0.054 0.000 2.789 401 V HA 0.733 4.847 4.120 -0.009 0.000 0.311 401 V C -1.411 174.662 176.094 -0.034 0.000 1.073 401 V CA -0.521 61.709 62.300 -0.117 0.000 0.921 401 V CB 1.359 33.147 31.823 -0.058 0.000 1.009 401 V HN 0.650 nan 8.190 nan 0.000 0.426 402 Y N 0.000 120.301 120.300 0.002 0.000 2.660 402 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 402 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 402 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 402 Y HN 0.000 nan 8.280 nan 0.000 0.758