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 3nzx_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.019 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 2 T N 3.206 117.751 114.554 -0.016 0.000 2.965 2 T HA 0.679 5.029 4.350 -0.000 0.000 0.306 2 T C -0.293 174.409 174.700 0.004 0.000 0.991 2 T CA -0.668 61.426 62.100 -0.009 0.000 1.001 2 T CB 0.216 69.074 68.868 -0.018 0.000 0.984 2 T HN 0.683 nan 8.240 nan 0.000 0.446 3 I N 0.953 121.533 120.570 0.018 0.000 2.608 3 I HA 0.954 5.124 4.170 -0.000 0.000 0.295 3 I C -0.544 175.601 176.117 0.046 0.000 1.049 3 I CA -1.458 59.861 61.300 0.032 0.000 1.063 3 I CB 2.052 40.077 38.000 0.040 0.000 1.248 3 I HN 0.431 nan 8.210 nan 0.000 0.424 4 V N 1.190 121.138 119.914 0.057 0.000 3.130 4 V HA 1.035 5.155 4.120 -0.000 0.000 0.310 4 V C -0.270 175.876 176.094 0.086 0.000 1.158 4 V CA -0.446 61.900 62.300 0.076 0.000 1.029 4 V CB 1.482 33.358 31.823 0.088 0.000 1.057 4 V HN 1.137 nan 8.190 nan 0.000 0.436 5 G N 0.496 109.357 108.800 0.103 0.000 2.707 5 G HA2 0.664 4.624 3.960 -0.000 0.000 0.299 5 G HA3 0.664 4.624 3.960 -0.000 0.000 0.299 5 G C -1.568 173.428 174.900 0.159 0.000 1.442 5 G CA -0.645 44.521 45.100 0.110 0.000 1.009 5 G HN 1.180 nan 8.290 nan 0.000 0.515 6 V N 2.780 122.813 119.914 0.199 0.000 2.525 6 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 6 V C -0.302 175.996 176.094 0.340 0.000 1.034 6 V CA -1.221 61.263 62.300 0.306 0.000 0.863 6 V CB 1.856 33.867 31.823 0.312 0.000 0.999 6 V HN 0.644 nan 8.190 nan 0.000 0.423 7 K N 4.207 124.842 120.400 0.391 0.000 2.144 7 K HA 0.646 4.966 4.320 -0.000 0.000 0.270 7 K C -0.708 176.134 176.600 0.403 0.000 1.005 7 K CA -0.081 56.397 56.287 0.318 0.000 0.932 7 K CB 1.697 34.407 32.500 0.351 0.000 1.021 7 K HN 0.661 nan 8.250 nan 0.000 0.462 8 F N -1.126 118.900 119.950 0.127 0.000 2.640 8 F HA 0.276 4.803 4.527 -0.000 0.000 0.324 8 F C 0.269 176.087 175.800 0.029 0.000 1.077 8 F CA -1.616 56.418 58.000 0.057 0.000 0.965 8 F CB 0.098 39.109 39.000 0.019 0.000 1.351 8 F HN 0.460 nan 8.300 nan 0.000 0.487 9 N N -0.391 118.409 118.700 0.167 0.000 2.765 9 N HA -0.045 4.695 4.740 -0.000 0.000 0.315 9 N C -2.494 172.961 175.510 -0.093 0.000 1.194 9 N CA -0.607 52.464 53.050 0.035 0.000 1.147 9 N CB -1.442 37.096 38.487 0.084 0.000 1.389 9 N HN 0.430 nan 8.380 nan 0.000 0.551 10 P HA 0.048 nan 4.420 nan 0.000 0.233 10 P C 0.549 177.901 177.300 0.087 0.000 1.576 10 P CA 0.349 63.494 63.100 0.076 0.000 0.962 10 P CB -0.223 31.516 31.700 0.065 0.000 1.859 11 G N -0.970 107.095 108.800 -1.225 0.000 3.257 11 G HA2 0.644 4.604 3.960 -0.000 0.000 0.205 11 G HA3 0.644 4.604 3.960 -0.000 0.000 0.205 11 G C -1.300 173.061 174.900 -0.898 0.000 1.234 11 G CA -0.461 44.004 45.100 -1.059 0.000 0.918 11 G HN 0.190 nan 8.290 nan 0.000 0.602 12 V N -1.361 118.376 119.914 -0.295 0.000 3.048 12 V HA 0.714 4.834 4.120 -0.000 0.000 0.303 12 V C -1.457 174.802 176.094 0.276 0.000 1.214 12 V CA -0.623 61.722 62.300 0.074 0.000 0.984 12 V CB 1.879 33.703 31.823 0.001 0.000 1.054 12 V HN 1.152 nan 8.190 nan 0.000 0.430 13 V N 7.195 127.267 119.914 0.264 0.000 2.876 13 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 13 V C -0.908 175.244 176.094 0.097 0.000 1.085 13 V CA -0.367 62.022 62.300 0.147 0.000 0.945 13 V CB 1.917 33.790 31.823 0.083 0.000 1.017 13 V HN 1.051 nan 8.190 nan 0.000 0.428 14 I N 3.834 124.436 120.570 0.052 0.000 2.730 14 I HA 1.033 5.203 4.170 -0.000 0.000 0.298 14 I C -0.467 175.664 176.117 0.024 0.000 1.089 14 I CA -0.700 60.637 61.300 0.061 0.000 1.041 14 I CB 1.948 40.005 38.000 0.095 0.000 1.235 14 I HN 0.869 nan 8.210 nan 0.000 0.423 15 A N 3.746 126.583 122.820 0.029 0.000 2.532 15 A HA 1.053 5.373 4.320 -0.000 0.000 0.290 15 A C -1.011 176.587 177.584 0.023 0.000 1.143 15 A CA -0.304 51.738 52.037 0.009 0.000 0.728 15 A CB 1.843 20.837 19.000 -0.010 0.000 1.317 15 A HN 1.667 nan 8.150 nan 0.000 0.414 16 A N 0.366 123.195 122.820 0.014 0.000 2.608 16 A HA 0.640 4.960 4.320 -0.000 0.000 0.292 16 A C -1.069 176.511 177.584 -0.006 0.000 1.066 16 A CA -0.082 51.960 52.037 0.009 0.000 0.676 16 A CB 0.726 19.734 19.000 0.013 0.000 1.277 16 A HN 1.155 nan 8.150 nan 0.000 0.413 17 D N -0.386 120.000 120.400 -0.022 0.000 2.447 17 D HA 0.378 5.018 4.640 -0.000 0.000 0.265 17 D C 0.625 176.909 176.300 -0.026 0.000 1.250 17 D CA 0.615 54.588 54.000 -0.046 0.000 1.046 17 D CB 0.865 41.620 40.800 -0.074 0.000 1.095 17 D HN 0.781 nan 8.370 nan 0.000 0.555 18 T N -3.821 110.712 114.554 -0.035 0.000 3.288 18 T HA 0.171 4.521 4.350 -0.000 0.000 0.293 18 T C 0.562 175.255 174.700 -0.011 0.000 1.008 18 T CA -0.732 61.361 62.100 -0.012 0.000 0.929 18 T CB -0.038 68.825 68.868 -0.008 0.000 1.152 18 T HN 0.464 nan 8.240 nan 0.000 0.517 19 R N 1.219 121.706 120.500 -0.022 0.000 2.254 19 R HA 0.606 4.946 4.340 -0.000 0.000 0.318 19 R C -0.845 175.454 176.300 -0.001 0.000 1.031 19 R CA -0.255 55.836 56.100 -0.015 0.000 0.905 19 R CB 0.935 31.218 30.300 -0.029 0.000 1.050 19 R HN 0.182 nan 8.270 nan 0.000 0.456 20 S N 2.434 118.139 115.700 0.007 0.000 2.472 20 S HA 0.503 4.973 4.470 -0.000 0.000 0.303 20 S C -1.016 173.590 174.600 0.010 0.000 1.099 20 S CA -0.451 57.758 58.200 0.014 0.000 1.077 20 S CB 1.338 64.552 63.200 0.023 0.000 1.031 20 S HN 0.733 nan 8.310 nan 0.000 0.487 21 T N 2.082 116.642 114.554 0.010 0.000 2.912 21 T HA 0.552 4.902 4.350 -0.000 0.000 0.299 21 T C -1.503 173.202 174.700 0.008 0.000 1.052 21 T CA -0.948 61.157 62.100 0.007 0.000 0.996 21 T CB 1.496 70.366 68.868 0.003 0.000 1.070 21 T HN 0.594 nan 8.240 nan 0.000 0.465 22 Q N 2.176 121.981 119.800 0.008 0.000 2.394 22 Q HA 0.538 4.878 4.340 -0.000 0.000 0.259 22 Q C 0.961 176.964 176.000 0.006 0.000 1.021 22 Q CA -0.697 55.111 55.803 0.007 0.000 0.805 22 Q CB 1.482 30.225 28.738 0.007 0.000 1.226 22 Q HN 1.333 nan 8.270 nan 0.000 0.476 23 G N 4.474 113.277 108.800 0.005 0.000 2.591 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.298 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.298 23 G C -1.565 173.337 174.900 0.004 0.000 1.195 23 G CA 0.168 45.271 45.100 0.005 0.000 0.989 23 G HN 0.613 nan 8.290 nan 0.000 0.551 24 P HA 0.352 nan 4.420 nan 0.000 0.261 24 P C 0.313 177.617 177.300 0.006 0.000 1.268 24 P CA 0.163 63.266 63.100 0.006 0.000 0.833 24 P CB 0.245 31.949 31.700 0.006 0.000 1.231 25 I N 0.424 120.997 120.570 0.006 0.000 2.396 25 I HA 0.080 4.250 4.170 -0.000 0.000 0.292 25 I C 0.415 176.536 176.117 0.006 0.000 0.999 25 I CA -0.823 60.480 61.300 0.006 0.000 1.310 25 I CB 1.717 39.720 38.000 0.006 0.000 1.404 25 I HN -0.336 nan 8.210 nan 0.000 0.496 26 V N 6.894 126.812 119.914 0.007 0.000 2.387 26 V HA 0.223 4.343 4.120 -0.000 0.000 0.260 26 V C 1.107 177.206 176.094 0.008 0.000 1.054 26 V CA 0.197 62.501 62.300 0.007 0.000 0.967 26 V CB 0.388 32.214 31.823 0.006 0.000 1.036 26 V HN 1.015 nan 8.190 nan 0.000 0.481 27 A N 3.856 126.682 122.820 0.010 0.000 1.874 27 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 27 A C 0.999 178.592 177.584 0.014 0.000 1.189 27 A CA 0.847 52.891 52.037 0.012 0.000 0.615 27 A CB 0.029 19.036 19.000 0.013 0.000 0.830 27 A HN 0.691 nan 8.150 nan 0.000 0.443 28 D N -1.111 119.298 120.400 0.015 0.000 2.549 28 D HA 0.376 5.015 4.640 -0.000 0.000 0.251 28 D C 0.172 176.480 176.300 0.014 0.000 1.153 28 D CA -0.359 53.651 54.000 0.018 0.000 0.861 28 D CB 1.281 42.096 40.800 0.025 0.000 1.207 28 D HN 0.112 nan 8.370 nan 0.000 0.543 29 K N 1.943 122.350 120.400 0.012 0.000 2.459 29 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 29 K C 0.484 177.086 176.600 0.004 0.000 1.030 29 K CA 0.233 56.524 56.287 0.006 0.000 1.026 29 K CB 0.242 32.747 32.500 0.008 0.000 0.809 29 K HN 0.316 nan 8.250 nan 0.000 0.504 30 N N 0.930 119.637 118.700 0.013 0.000 2.732 30 N HA 0.051 4.791 4.740 -0.000 0.000 0.230 30 N C -0.890 174.638 175.510 0.031 0.000 1.487 30 N CA -0.470 52.589 53.050 0.015 0.000 0.765 30 N CB 0.371 38.866 38.487 0.014 0.000 1.384 30 N HN 0.130 nan 8.380 nan 0.000 0.530 31 C N 0.074 119.395 119.300 0.035 0.000 2.347 31 C HA 0.927 5.387 4.460 -0.000 0.000 0.366 31 C C 0.937 175.968 174.990 0.067 0.000 1.241 31 C CA -0.599 58.452 59.018 0.055 0.000 2.360 31 C CB 0.447 28.220 27.740 0.055 0.000 2.290 31 C HN 0.509 nan 8.230 nan 0.000 0.587 32 A N 1.054 123.932 122.820 0.096 0.000 2.258 32 A HA 0.550 4.870 4.320 -0.000 0.000 0.316 32 A C 0.612 178.226 177.584 0.051 0.000 1.279 32 A CA -0.602 51.505 52.037 0.115 0.000 0.876 32 A CB 0.255 19.373 19.000 0.196 0.000 1.170 32 A HN 0.956 nan 8.150 nan 0.000 0.520 33 K N 1.608 121.997 120.400 -0.017 0.000 2.367 33 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 33 K C -0.545 175.797 176.600 -0.430 0.000 1.027 33 K CA -0.020 56.176 56.287 -0.151 0.000 1.075 33 K CB 0.111 32.589 32.500 -0.038 0.000 0.845 33 K HN 0.454 nan 8.250 nan 0.000 0.529 34 L N 2.650 123.744 121.223 -0.215 0.000 2.260 34 L HA 0.157 4.497 4.340 -0.000 0.000 0.289 34 L C -0.150 176.625 176.870 -0.158 0.000 1.057 34 L CA 0.007 54.799 54.840 -0.079 0.000 0.811 34 L CB 0.150 42.368 42.059 0.265 0.000 1.184 34 L HN 0.108 nan 8.230 nan 0.000 0.429 35 H N 3.130 122.272 119.070 0.118 0.000 2.616 35 H HA 0.484 5.040 4.556 -0.000 0.000 0.353 35 H C -0.367 174.733 175.328 -0.380 0.000 1.170 35 H CA -0.791 55.197 56.048 -0.100 0.000 1.212 35 H CB 1.755 31.464 29.762 -0.088 0.000 1.653 35 H HN 0.402 nan 8.280 nan 0.000 0.537 36 R N 1.933 122.071 120.500 -0.603 0.000 2.295 36 R HA 0.310 4.650 4.340 -0.000 0.000 0.324 36 R C 0.327 176.303 176.300 -0.540 0.000 0.968 36 R CA -0.312 55.118 56.100 -1.116 0.000 0.837 36 R CB 0.484 29.924 30.300 -1.432 0.000 1.133 36 R HN 0.617 nan 8.270 nan 0.000 0.450 37 I N 1.500 121.817 120.570 -0.422 0.000 2.429 37 I HA -0.029 4.141 4.170 -0.000 0.000 0.247 37 I C 0.544 176.535 176.117 -0.210 0.000 1.099 37 I CA 0.591 61.755 61.300 -0.227 0.000 1.422 37 I CB 0.248 38.171 38.000 -0.127 0.000 1.112 37 I HN 0.651 nan 8.210 nan 0.000 0.430 38 S N -1.321 114.242 115.700 -0.230 0.000 2.685 38 S HA 0.418 4.888 4.470 -0.000 0.000 0.282 38 S C -2.307 172.204 174.600 -0.149 0.000 1.159 38 S CA -1.186 56.932 58.200 -0.137 0.000 0.833 38 S CB 1.426 64.600 63.200 -0.044 0.000 1.151 38 S HN -0.272 nan 8.310 nan 0.000 0.485 39 P HA -0.076 nan 4.420 nan 0.000 0.217 39 P C 0.472 177.929 177.300 0.261 0.000 1.151 39 P CA 1.541 64.693 63.100 0.088 0.000 0.849 39 P CB 0.013 31.771 31.700 0.095 0.000 0.787 40 K N -2.023 118.497 120.400 0.199 0.000 2.414 40 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 40 K C -0.305 176.477 176.600 0.304 0.000 1.026 40 K CA -0.226 56.235 56.287 0.290 0.000 1.108 40 K CB 0.574 33.186 32.500 0.186 0.000 0.855 40 K HN 0.064 nan 8.250 nan 0.000 0.517 41 I N 0.867 121.550 120.570 0.188 0.000 2.382 41 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 41 I C -1.024 175.117 176.117 0.041 0.000 1.007 41 I CA -0.586 60.803 61.300 0.148 0.000 1.142 41 I CB 0.508 38.540 38.000 0.053 0.000 1.289 41 I HN -0.024 nan 8.210 nan 0.000 0.453 42 W N 5.337 126.663 121.300 0.044 0.000 2.639 42 W HA 0.707 5.367 4.660 -0.000 0.000 0.347 42 W C -0.348 176.200 176.519 0.048 0.000 1.067 42 W CA -0.459 56.903 57.345 0.029 0.000 1.218 42 W CB 1.727 31.195 29.460 0.013 0.000 1.393 42 W HN 0.346 nan 8.180 nan 0.000 0.557 43 C N 2.125 121.553 119.300 0.213 0.000 2.634 43 C HA 0.930 5.390 4.460 -0.000 0.000 0.313 43 C C -0.372 174.704 174.990 0.143 0.000 1.198 43 C CA -0.431 58.690 59.018 0.171 0.000 1.605 43 C CB 0.218 28.041 27.740 0.138 0.000 2.196 43 C HN 0.707 nan 8.230 nan 0.000 0.486 44 A N 2.649 125.542 122.820 0.122 0.000 2.371 44 A HA 0.917 5.237 4.320 -0.000 0.000 0.311 44 A C -0.317 177.331 177.584 0.106 0.000 1.068 44 A CA -0.082 51.991 52.037 0.060 0.000 0.744 44 A CB 1.234 20.271 19.000 0.062 0.000 1.239 44 A HN 1.427 nan 8.150 nan 0.000 0.435 45 G N -0.103 108.765 108.800 0.114 0.000 2.571 45 G HA2 0.796 4.755 3.960 -0.000 0.000 0.304 45 G HA3 0.796 4.755 3.960 -0.000 0.000 0.304 45 G C -0.678 174.295 174.900 0.121 0.000 1.314 45 G CA 0.113 45.303 45.100 0.149 0.000 0.975 45 G HN 1.575 nan 8.290 nan 0.000 0.485 46 A N -0.057 122.835 122.820 0.120 0.000 2.423 46 A HA 1.078 5.398 4.320 -0.000 0.000 0.304 46 A C 0.540 178.203 177.584 0.131 0.000 1.104 46 A CA 0.319 52.404 52.037 0.080 0.000 0.757 46 A CB 1.559 20.568 19.000 0.016 0.000 1.313 46 A HN 2.652 nan 8.150 nan 0.000 0.423 47 G N -0.604 108.242 108.800 0.076 0.000 2.384 47 G HA2 0.129 4.089 3.960 -0.000 0.000 0.200 47 G HA3 0.129 4.089 3.960 -0.000 0.000 0.200 47 G C -0.108 174.847 174.900 0.091 0.000 1.205 47 G CA -0.183 44.988 45.100 0.119 0.000 1.116 47 G HN 1.409 nan 8.290 nan 0.000 0.547 48 T N 2.249 116.862 114.554 0.098 0.000 2.759 48 T HA 0.438 4.788 4.350 -0.000 0.000 0.273 48 T C 1.842 176.568 174.700 0.042 0.000 0.938 48 T CA 1.226 63.358 62.100 0.053 0.000 1.197 48 T CB 0.660 69.550 68.868 0.037 0.000 0.887 48 T HN 1.677 nan 8.240 nan 0.000 0.540 49 A N 4.396 127.240 122.820 0.041 0.000 1.896 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 49 A C 2.612 180.203 177.584 0.012 0.000 1.206 49 A CA 2.189 54.252 52.037 0.043 0.000 0.647 49 A CB -1.179 17.846 19.000 0.043 0.000 0.828 49 A HN 0.906 nan 8.150 nan 0.000 0.455 50 A N -0.704 122.114 122.820 -0.004 0.000 1.940 50 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 50 A C 1.811 179.365 177.584 -0.050 0.000 1.176 50 A CA 2.077 54.097 52.037 -0.029 0.000 0.631 50 A CB -0.617 18.367 19.000 -0.026 0.000 0.814 50 A HN 0.531 nan 8.150 nan 0.000 0.446 51 D N -0.616 119.762 120.400 -0.037 0.000 2.097 51 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 51 D C 2.422 178.688 176.300 -0.056 0.000 0.984 51 D CA 2.181 56.149 54.000 -0.053 0.000 0.826 51 D CB -0.672 40.102 40.800 -0.043 0.000 0.973 51 D HN 0.624 nan 8.370 nan 0.000 0.460 52 T N -0.810 113.729 114.554 -0.025 0.000 2.788 52 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 52 T C 1.881 176.495 174.700 -0.142 0.000 1.044 52 T CA 1.534 63.622 62.100 -0.019 0.000 1.139 52 T CB -0.113 68.807 68.868 0.086 0.000 0.867 52 T HN -0.053 nan 8.240 nan 0.000 0.454 53 E N 1.989 122.070 120.200 -0.198 0.000 2.072 53 E HA 0.126 4.476 4.350 -0.000 0.000 0.191 53 E C 2.311 178.764 176.600 -0.246 0.000 0.985 53 E CA 1.357 57.545 56.400 -0.353 0.000 0.801 53 E CB -0.876 28.683 29.700 -0.235 0.000 0.750 53 E HN 0.624 nan 8.360 nan 0.000 0.452 54 A N 0.151 122.875 122.820 -0.160 0.000 1.898 54 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 54 A C 2.503 179.996 177.584 -0.151 0.000 1.181 54 A CA 1.407 53.362 52.037 -0.137 0.000 0.620 54 A CB -0.890 18.046 19.000 -0.106 0.000 0.819 54 A HN 0.237 nan 8.150 nan 0.000 0.442 55 V N -0.423 119.408 119.914 -0.137 0.000 2.515 55 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 55 V C 2.600 178.600 176.094 -0.157 0.000 1.058 55 V CA 2.698 64.911 62.300 -0.145 0.000 1.064 55 V CB -0.629 31.155 31.823 -0.065 0.000 0.675 55 V HN 0.616 nan 8.190 nan 0.000 0.461 56 T N -0.583 113.877 114.554 -0.158 0.000 2.821 56 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 56 T C 1.798 176.399 174.700 -0.166 0.000 1.046 56 T CA 1.701 63.709 62.100 -0.154 0.000 1.139 56 T CB -0.100 68.646 68.868 -0.203 0.000 0.871 56 T HN 0.591 nan 8.240 nan 0.000 0.454 57 Q N -0.025 119.667 119.800 -0.180 0.000 2.096 57 Q HA 0.039 4.379 4.340 -0.000 0.000 0.197 57 Q C 2.302 178.217 176.000 -0.141 0.000 0.964 57 Q CA 0.754 56.464 55.803 -0.155 0.000 0.838 57 Q CB -0.254 28.397 28.738 -0.145 0.000 0.906 57 Q HN 0.305 nan 8.270 nan 0.000 0.444 58 L N 0.807 121.934 121.223 -0.160 0.000 1.989 58 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 58 L C 1.966 178.737 176.870 -0.166 0.000 1.071 58 L CA 1.676 56.413 54.840 -0.171 0.000 0.749 58 L CB -0.475 41.436 42.059 -0.246 0.000 0.890 58 L HN 0.122 nan 8.230 nan 0.000 0.431 59 I N 0.155 120.615 120.570 -0.183 0.000 2.286 59 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 59 I C 2.518 178.565 176.117 -0.117 0.000 1.115 59 I CA 1.433 62.643 61.300 -0.151 0.000 1.392 59 I CB -1.518 36.398 38.000 -0.139 0.000 1.065 59 I HN 0.346 nan 8.210 nan 0.000 0.418 60 G N -1.120 107.608 108.800 -0.120 0.000 2.418 60 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 60 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 60 G C 1.842 176.689 174.900 -0.088 0.000 1.158 60 G CA 1.104 46.138 45.100 -0.111 0.000 0.771 60 G HN 0.428 nan 8.290 nan 0.000 0.545 61 S N 0.776 116.423 115.700 -0.088 0.000 2.348 61 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 61 S C 2.322 176.895 174.600 -0.045 0.000 1.033 61 S CA 1.640 59.802 58.200 -0.064 0.000 1.010 61 S CB -0.400 62.759 63.200 -0.067 0.000 0.891 61 S HN 0.411 nan 8.310 nan 0.000 0.442 62 N N 1.262 119.928 118.700 -0.057 0.000 2.244 62 N HA -0.013 4.727 4.740 -0.000 0.000 0.183 62 N C 1.710 177.214 175.510 -0.010 0.000 1.016 62 N CA 0.930 53.957 53.050 -0.038 0.000 0.866 62 N CB -0.369 38.078 38.487 -0.067 0.000 0.980 62 N HN 0.385 nan 8.380 nan 0.000 0.430 63 I N 1.644 122.194 120.570 -0.033 0.000 2.315 63 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 63 I C 2.404 178.549 176.117 0.048 0.000 1.117 63 I CA 0.955 62.251 61.300 -0.007 0.000 1.404 63 I CB -0.776 37.199 38.000 -0.042 0.000 1.071 63 I HN 0.268 nan 8.210 nan 0.000 0.419 64 E N 1.103 121.312 120.200 0.015 0.000 2.047 64 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 64 E C 2.440 179.069 176.600 0.049 0.000 0.987 64 E CA 0.967 57.381 56.400 0.023 0.000 0.799 64 E CB -0.017 29.681 29.700 -0.005 0.000 0.752 64 E HN 0.398 nan 8.360 nan 0.000 0.449 65 L N 0.571 121.824 121.223 0.049 0.000 2.083 65 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 65 L C 2.891 179.826 176.870 0.109 0.000 1.083 65 L CA 1.363 56.242 54.840 0.065 0.000 0.752 65 L CB -0.738 41.347 42.059 0.045 0.000 0.899 65 L HN 0.396 nan 8.230 nan 0.000 0.433 66 H N -0.775 118.300 119.070 0.007 0.000 2.357 66 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 66 H C 2.460 177.828 175.328 0.066 0.000 1.082 66 H CA 1.690 57.743 56.048 0.009 0.000 1.342 66 H CB 0.361 30.103 29.762 -0.034 0.000 1.389 66 H HN 0.220 nan 8.280 nan 0.000 0.511 67 S N -0.033 115.739 115.700 0.121 0.000 2.370 67 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 67 S C 2.201 176.817 174.600 0.026 0.000 1.033 67 S CA 0.981 59.221 58.200 0.066 0.000 1.011 67 S CB -0.202 63.044 63.200 0.077 0.000 0.852 67 S HN 0.253 nan 8.310 nan 0.000 0.457 68 L N 0.397 121.646 121.223 0.043 0.000 2.093 68 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 68 L C 2.093 178.982 176.870 0.032 0.000 1.085 68 L CA 1.648 56.507 54.840 0.032 0.000 0.755 68 L CB -1.410 40.672 42.059 0.038 0.000 0.904 68 L HN 0.494 nan 8.230 nan 0.000 0.435 69 Y N 0.438 120.684 120.300 -0.091 0.000 2.200 69 Y HA -0.204 4.345 4.550 -0.000 0.000 0.290 69 Y C 2.515 178.328 175.900 -0.144 0.000 1.137 69 Y CA 1.874 59.907 58.100 -0.111 0.000 1.163 69 Y CB -0.197 38.189 38.460 -0.123 0.000 0.988 69 Y HN 0.330 nan 8.280 nan 0.000 0.518 70 T N -4.043 110.534 114.554 0.038 0.000 3.107 70 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 70 T C 0.919 175.596 174.700 -0.038 0.000 1.096 70 T CA 0.524 62.607 62.100 -0.028 0.000 1.012 70 T CB -0.432 68.344 68.868 -0.154 0.000 0.977 70 T HN 0.217 nan 8.240 nan 0.000 0.527 71 S N 0.853 116.533 115.700 -0.034 0.000 3.587 71 S HA -0.159 4.310 4.470 -0.000 0.000 0.337 71 S C 0.157 174.756 174.600 -0.003 0.000 1.119 71 S CA 0.575 58.762 58.200 -0.022 0.000 0.976 71 S CB -1.260 61.920 63.200 -0.034 0.000 0.922 71 S HN 0.766 nan 8.310 nan 0.000 0.503 72 R N 0.252 120.756 120.500 0.007 0.000 2.867 72 R HA 0.432 4.772 4.340 -0.000 0.000 0.268 72 R C -0.572 175.757 176.300 0.048 0.000 1.014 72 R CA -1.068 55.049 56.100 0.029 0.000 0.946 72 R CB 0.845 31.166 30.300 0.036 0.000 1.208 72 R HN 0.093 nan 8.270 nan 0.000 0.477 73 E N 2.060 122.293 120.200 0.055 0.000 2.392 73 E HA 0.137 4.487 4.350 -0.000 0.000 0.264 73 E C -2.163 174.486 176.600 0.081 0.000 1.024 73 E CA -1.605 54.834 56.400 0.064 0.000 0.903 73 E CB 0.364 30.103 29.700 0.064 0.000 0.963 73 E HN 0.229 nan 8.360 nan 0.000 0.432 74 P HA 0.097 nan 4.420 nan 0.000 0.269 74 P C -0.416 176.925 177.300 0.068 0.000 1.209 74 P CA 0.242 63.391 63.100 0.082 0.000 0.776 74 P CB 0.599 32.332 31.700 0.054 0.000 0.876 75 R N 1.690 122.218 120.500 0.046 0.000 2.460 75 R HA 0.259 4.599 4.340 -0.000 0.000 0.303 75 R C 1.086 177.385 176.300 -0.002 0.000 0.968 75 R CA -0.824 55.291 56.100 0.025 0.000 0.889 75 R CB 1.165 31.467 30.300 0.002 0.000 1.123 75 R HN 0.181 nan 8.270 nan 0.000 0.455 76 V N 2.614 122.539 119.914 0.018 0.000 2.324 76 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 76 V C 2.362 178.465 176.094 0.014 0.000 1.060 76 V CA 2.350 64.692 62.300 0.071 0.000 1.042 76 V CB -0.613 31.320 31.823 0.184 0.000 0.650 76 V HN 0.792 nan 8.190 nan 0.000 0.450 77 V N -2.230 117.627 119.914 -0.094 0.000 2.568 77 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 77 V C 2.214 178.205 176.094 -0.172 0.000 1.072 77 V CA 2.344 64.532 62.300 -0.186 0.000 1.084 77 V CB -1.014 30.699 31.823 -0.185 0.000 0.676 77 V HN 0.477 nan 8.190 nan 0.000 0.469 78 S N 0.922 116.544 115.700 -0.129 0.000 2.371 78 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 78 S C 2.275 176.788 174.600 -0.144 0.000 1.029 78 S CA 1.411 59.517 58.200 -0.157 0.000 0.978 78 S CB -0.503 62.586 63.200 -0.186 0.000 0.833 78 S HN 0.897 nan 8.310 nan 0.000 0.466 79 A N 1.083 123.844 122.820 -0.098 0.000 1.972 79 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 79 A C 2.088 179.624 177.584 -0.080 0.000 1.169 79 A CA 1.109 53.101 52.037 -0.075 0.000 0.635 79 A CB -0.588 18.397 19.000 -0.026 0.000 0.810 79 A HN 0.414 nan 8.150 nan 0.000 0.446 80 L N -0.780 120.376 121.223 -0.112 0.000 2.027 80 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 80 L C 2.551 179.320 176.870 -0.168 0.000 1.074 80 L CA 2.516 57.250 54.840 -0.177 0.000 0.745 80 L CB -0.533 41.278 42.059 -0.414 0.000 0.898 80 L HN 0.455 nan 8.230 nan 0.000 0.433 81 Q N -0.996 118.698 119.800 -0.178 0.000 2.079 81 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 81 Q C 2.145 178.087 176.000 -0.098 0.000 0.974 81 Q CA 2.169 57.884 55.803 -0.146 0.000 0.840 81 Q CB -0.180 28.468 28.738 -0.151 0.000 0.898 81 Q HN 0.521 nan 8.270 nan 0.000 0.430 82 M N -0.759 118.781 119.600 -0.100 0.000 2.117 82 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 82 M C 1.963 178.251 176.300 -0.020 0.000 1.065 82 M CA 1.226 56.483 55.300 -0.071 0.000 1.114 82 M CB -0.255 32.281 32.600 -0.108 0.000 1.361 82 M HN 0.222 nan 8.290 nan 0.000 0.408 83 L N 0.501 121.705 121.223 -0.032 0.000 1.994 83 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 83 L C 2.622 179.528 176.870 0.059 0.000 1.071 83 L CA 1.693 56.538 54.840 0.007 0.000 0.745 83 L CB -0.720 41.331 42.059 -0.012 0.000 0.892 83 L HN 0.333 nan 8.230 nan 0.000 0.431 84 K N -0.105 120.305 120.400 0.016 0.000 2.026 84 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 84 K C 1.920 178.575 176.600 0.092 0.000 1.048 84 K CA 1.531 57.840 56.287 0.036 0.000 0.929 84 K CB -0.452 32.032 32.500 -0.026 0.000 0.713 84 K HN 0.327 nan 8.250 nan 0.000 0.439 85 Q N -0.261 119.576 119.800 0.063 0.000 2.170 85 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 85 Q C 2.107 178.212 176.000 0.174 0.000 0.976 85 Q CA 1.773 57.633 55.803 0.094 0.000 0.858 85 Q CB -0.300 28.455 28.738 0.028 0.000 0.907 85 Q HN 0.595 nan 8.270 nan 0.000 0.433 86 H N 0.915 120.034 119.070 0.083 0.000 2.299 86 H HA -0.029 4.527 4.556 -0.000 0.000 0.302 86 H C 1.885 177.330 175.328 0.195 0.000 1.078 86 H CA 1.399 57.526 56.048 0.131 0.000 1.323 86 H CB -0.117 29.689 29.762 0.073 0.000 1.381 86 H HN 0.079 nan 8.280 nan 0.000 0.498 87 L N -0.827 120.480 121.223 0.140 0.000 2.046 87 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 87 L C 2.264 179.151 176.870 0.029 0.000 1.077 87 L CA 1.322 56.186 54.840 0.040 0.000 0.747 87 L CB -0.550 41.520 42.059 0.019 0.000 0.896 87 L HN 0.288 nan 8.230 nan 0.000 0.432 88 F N 1.200 121.132 119.950 -0.029 0.000 2.102 88 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 88 F C 2.657 178.419 175.800 -0.064 0.000 1.105 88 F CA 1.892 59.870 58.000 -0.036 0.000 1.239 88 F CB -0.199 38.782 39.000 -0.031 0.000 0.991 88 F HN -0.108 nan 8.300 nan 0.000 0.474 89 K N -0.720 119.671 120.400 -0.015 0.000 2.113 89 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 89 K C 1.241 177.587 176.600 -0.423 0.000 1.047 89 K CA 1.896 58.058 56.287 -0.208 0.000 0.928 89 K CB -0.551 31.821 32.500 -0.214 0.000 0.716 89 K HN 0.399 nan 8.250 nan 0.000 0.446 90 Y N 2.175 122.322 120.300 -0.255 0.000 2.496 90 Y HA 0.072 4.622 4.550 -0.000 0.000 0.313 90 Y C 0.189 175.957 175.900 -0.219 0.000 1.184 90 Y CA -0.439 57.541 58.100 -0.200 0.000 1.275 90 Y CB -0.184 38.146 38.460 -0.217 0.000 1.103 90 Y HN 0.105 nan 8.280 nan 0.000 0.513 94 H N 0.178 119.145 119.070 -0.171 0.000 2.495 94 H HA 0.146 4.702 4.556 -0.000 0.000 0.287 94 H C 0.545 175.805 175.328 -0.113 0.000 1.033 94 H CA 0.520 56.512 56.048 -0.092 0.000 1.307 94 H CB 0.621 30.369 29.762 -0.023 0.000 1.401 94 H HN 0.233 nan 8.280 nan 0.000 0.555 95 I N 1.580 122.103 120.570 -0.078 0.000 2.256 95 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 95 I C 1.138 177.172 176.117 -0.138 0.000 1.127 95 I CA -0.325 60.896 61.300 -0.133 0.000 1.247 95 I CB 0.643 38.521 38.000 -0.202 0.000 1.460 95 I HN 0.008 nan 8.210 nan 0.000 0.511 96 G N 5.891 114.648 108.800 -0.072 0.000 2.819 96 G HA2 0.327 4.287 3.960 -0.000 0.000 0.272 96 G HA3 0.327 4.287 3.960 -0.000 0.000 0.272 96 G C 0.310 175.203 174.900 -0.012 0.000 0.701 96 G CA -0.136 44.952 45.100 -0.021 0.000 2.095 96 G HN 0.659 nan 8.290 nan 0.000 0.577 97 A N 1.607 124.311 122.820 -0.194 0.000 2.287 97 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 97 A C -1.230 176.151 177.584 -0.337 0.000 1.220 97 A CA -0.683 51.278 52.037 -0.128 0.000 0.835 97 A CB 0.967 19.914 19.000 -0.089 0.000 1.180 97 A HN 0.463 nan 8.150 nan 0.000 0.500 98 Y N 2.177 122.459 120.300 -0.029 0.000 2.331 98 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 98 Y C -0.215 175.674 175.900 -0.018 0.000 0.960 98 Y CA -0.473 57.584 58.100 -0.072 0.000 1.130 98 Y CB 1.866 40.234 38.460 -0.154 0.000 1.164 98 Y HN 0.574 nan 8.280 nan 0.000 0.458 99 L N 4.154 125.444 121.223 0.112 0.000 2.376 99 L HA 0.651 4.991 4.340 -0.000 0.000 0.258 99 L C -0.970 175.976 176.870 0.127 0.000 1.013 99 L CA -0.990 53.919 54.840 0.117 0.000 0.822 99 L CB 2.844 44.963 42.059 0.100 0.000 1.388 99 L HN 0.501 nan 8.230 nan 0.000 0.413 100 I N 2.395 123.040 120.570 0.125 0.000 2.411 100 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 100 I C -0.835 175.367 176.117 0.143 0.000 1.012 100 I CA -0.622 60.756 61.300 0.130 0.000 1.119 100 I CB 2.140 40.203 38.000 0.105 0.000 1.261 100 I HN 0.242 nan 8.210 nan 0.000 0.448 101 V N 6.963 126.980 119.914 0.171 0.000 2.435 101 V HA 0.900 5.020 4.120 -0.000 0.000 0.290 101 V C -0.203 176.001 176.094 0.184 0.000 1.030 101 V CA 0.014 62.424 62.300 0.182 0.000 0.881 101 V CB 1.507 33.443 31.823 0.187 0.000 0.983 101 V HN 0.828 nan 8.190 nan 0.000 0.445 102 A N 4.425 127.348 122.820 0.172 0.000 2.527 102 A HA 1.088 5.407 4.320 -0.000 0.000 0.293 102 A C -0.063 177.629 177.584 0.180 0.000 1.117 102 A CA -0.160 51.958 52.037 0.135 0.000 0.723 102 A CB 1.923 20.988 19.000 0.109 0.000 1.313 102 A HN 2.198 nan 8.150 nan 0.000 0.411 103 G N -1.622 107.268 108.800 0.150 0.000 2.321 103 G HA2 0.625 4.585 3.960 -0.000 0.000 0.298 103 G HA3 0.625 4.585 3.960 -0.000 0.000 0.298 103 G C -1.136 173.852 174.900 0.147 0.000 1.385 103 G CA 0.259 45.466 45.100 0.178 0.000 0.856 103 G HN 2.119 nan 8.290 nan 0.000 0.584 104 V N -1.614 118.383 119.914 0.139 0.000 2.769 104 V HA 0.985 5.104 4.120 -0.000 0.000 0.312 104 V C 0.060 176.236 176.094 0.137 0.000 1.061 104 V CA 0.392 62.755 62.300 0.105 0.000 0.931 104 V CB 1.764 33.612 31.823 0.042 0.000 1.010 104 V HN 1.339 nan 8.190 nan 0.000 0.433 105 D N 0.668 121.156 120.400 0.146 0.000 2.326 105 D HA 0.049 4.689 4.640 -0.000 0.000 0.095 105 D C 1.381 177.749 176.300 0.113 0.000 1.442 105 D CA 1.310 55.388 54.000 0.129 0.000 1.342 105 D CB -0.548 40.336 40.800 0.140 0.000 2.455 105 D HN 1.391 nan 8.370 nan 0.000 0.200 106 T N -1.724 112.910 114.554 0.134 0.000 7.416 106 T HA 0.044 4.394 4.350 -0.000 0.000 0.282 106 T C 1.200 175.992 174.700 0.153 0.000 1.069 106 T CA 2.577 64.770 62.100 0.155 0.000 2.306 106 T CB -1.839 67.139 68.868 0.184 0.000 2.707 106 T HN 1.804 nan 8.240 nan 0.000 1.230 107 G N -0.341 108.517 108.800 0.096 0.000 2.298 107 G HA2 0.385 4.345 3.960 -0.000 0.000 0.309 107 G HA3 0.385 4.345 3.960 -0.000 0.000 0.309 107 G C -0.470 174.271 174.900 -0.265 0.000 1.279 107 G CA 0.002 45.048 45.100 -0.089 0.000 1.042 107 G HN 1.784 nan 8.290 nan 0.000 0.480 108 S N -0.155 115.266 115.700 -0.465 0.000 2.525 108 S HA 0.843 5.313 4.470 -0.000 0.000 0.290 108 S C -0.477 173.620 174.600 -0.839 0.000 1.152 108 S CA -0.509 57.417 58.200 -0.457 0.000 1.072 108 S CB 1.538 64.553 63.200 -0.307 0.000 1.027 108 S HN 0.930 nan 8.310 nan 0.000 0.500 109 H N 1.162 120.138 119.070 -0.157 0.000 2.851 109 H HA 0.632 5.188 4.556 -0.000 0.000 0.372 109 H C -1.515 173.542 175.328 -0.453 0.000 1.158 109 H CA -0.803 55.021 56.048 -0.375 0.000 1.159 109 H CB 1.817 31.370 29.762 -0.347 0.000 1.757 109 H HN 0.565 nan 8.280 nan 0.000 0.546 110 L N 2.851 123.690 121.223 -0.639 0.000 2.441 110 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 110 L C -1.944 174.572 176.870 -0.591 0.000 0.973 110 L CA -0.340 54.243 54.840 -0.427 0.000 0.842 110 L CB 0.643 42.569 42.059 -0.222 0.000 1.239 110 L HN 0.363 nan 8.230 nan 0.000 0.406 111 F N 1.489 121.459 119.950 0.032 0.000 2.620 111 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 111 F C 0.099 175.920 175.800 0.035 0.000 1.069 111 F CA -0.605 57.404 58.000 0.014 0.000 0.953 111 F CB 2.398 41.406 39.000 0.014 0.000 1.322 111 F HN 0.455 nan 8.300 nan 0.000 0.479 112 S N 0.678 116.540 115.700 0.270 0.000 2.548 112 S HA 0.926 5.396 4.470 -0.000 0.000 0.286 112 S C -1.231 173.498 174.600 0.215 0.000 1.098 112 S CA -0.641 57.686 58.200 0.212 0.000 0.930 112 S CB 1.843 65.163 63.200 0.200 0.000 1.070 112 S HN 0.467 nan 8.310 nan 0.000 0.480 113 I N 2.004 122.704 120.570 0.216 0.000 2.647 113 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 113 I C -0.173 176.089 176.117 0.243 0.000 1.078 113 I CA -0.610 60.803 61.300 0.188 0.000 1.048 113 I CB 2.137 40.184 38.000 0.079 0.000 1.239 113 I HN 0.708 nan 8.210 nan 0.000 0.421 114 H N 2.688 121.749 119.070 -0.016 0.000 2.616 114 H HA 0.402 4.958 4.556 -0.000 0.000 0.353 114 H C 0.697 175.826 175.328 -0.332 0.000 1.170 114 H CA -0.636 55.338 56.048 -0.123 0.000 1.212 114 H CB 2.225 32.046 29.762 0.098 0.000 1.653 114 H HN 0.803 nan 8.280 nan 0.000 0.537 115 A N 1.518 123.893 122.820 -0.742 0.000 1.958 115 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 115 A C 1.583 178.966 177.584 -0.335 0.000 1.178 115 A CA 1.618 53.293 52.037 -0.603 0.000 0.642 115 A CB -0.662 17.877 19.000 -0.768 0.000 0.816 115 A HN 0.739 nan 8.150 nan 0.000 0.453 116 H N -1.763 117.248 119.070 -0.097 0.000 2.547 116 H HA 0.170 4.726 4.556 -0.000 0.000 0.272 116 H C 1.646 177.016 175.328 0.070 0.000 0.989 116 H CA 0.982 57.003 56.048 -0.044 0.000 1.214 116 H CB 0.139 29.895 29.762 -0.010 0.000 1.389 116 H HN 0.707 nan 8.280 nan 0.000 0.577 117 G N 1.243 110.140 108.800 0.163 0.000 2.143 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.175 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.175 117 G C 0.235 175.208 174.900 0.121 0.000 1.004 117 G CA 0.273 45.483 45.100 0.183 0.000 0.671 117 G HN 0.490 nan 8.290 nan 0.000 0.512 118 S N 0.111 115.865 115.700 0.090 0.000 2.585 118 S HA 0.828 5.298 4.470 -0.000 0.000 0.277 118 S C 0.137 174.723 174.600 -0.023 0.000 1.241 118 S CA 0.471 58.669 58.200 -0.003 0.000 1.041 118 S CB 2.143 65.307 63.200 -0.061 0.000 0.987 118 S HN 1.410 nan 8.310 nan 0.000 0.512 119 T N -0.466 114.055 114.554 -0.056 0.000 2.908 119 T HA 0.674 5.023 4.350 -0.000 0.000 0.290 119 T C -1.383 173.296 174.700 -0.034 0.000 1.034 119 T CA -0.859 61.217 62.100 -0.040 0.000 1.010 119 T CB 1.610 70.411 68.868 -0.111 0.000 1.068 119 T HN 0.618 nan 8.240 nan 0.000 0.481 120 D N 0.142 120.563 120.400 0.035 0.000 2.490 120 D HA 0.621 5.261 4.640 -0.000 0.000 0.232 120 D C -1.212 175.187 176.300 0.167 0.000 1.053 120 D CA -0.404 53.624 54.000 0.047 0.000 0.914 120 D CB 2.816 43.626 40.800 0.017 0.000 1.431 120 D HN 0.502 nan 8.370 nan 0.000 0.483 121 V N -0.196 119.778 119.914 0.100 0.000 2.789 121 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 121 V C -0.489 175.521 176.094 -0.140 0.000 1.073 121 V CA 0.022 62.377 62.300 0.091 0.000 0.921 121 V CB 1.608 33.539 31.823 0.180 0.000 1.009 121 V HN 0.751 nan 8.190 nan 0.000 0.426 122 G N 3.765 112.390 108.800 -0.291 0.000 2.441 122 G HA2 0.304 4.264 3.960 -0.000 0.000 0.294 122 G HA3 0.304 4.264 3.960 -0.000 0.000 0.294 122 G C -1.034 173.552 174.900 -0.524 0.000 1.393 122 G CA -0.065 44.773 45.100 -0.437 0.000 0.796 122 G HN 0.663 nan 8.290 nan 0.000 0.494 123 Y N -0.524 119.647 120.300 -0.215 0.000 2.503 123 Y HA 0.295 4.845 4.550 -0.000 0.000 0.278 123 Y C 0.565 176.479 175.900 0.024 0.000 1.111 123 Y CA 0.640 58.716 58.100 -0.040 0.000 1.270 123 Y CB 0.513 39.016 38.460 0.071 0.000 1.063 123 Y HN 0.532 nan 8.280 nan 0.000 0.548 124 Y N -1.385 118.785 120.300 -0.217 0.000 2.441 124 Y HA 0.740 5.290 4.550 -0.000 0.000 0.334 124 Y C -1.757 174.077 175.900 -0.110 0.000 1.061 124 Y CA -2.558 55.450 58.100 -0.154 0.000 1.032 124 Y CB 0.546 38.829 38.460 -0.295 0.000 1.266 124 Y HN -0.220 nan 8.280 nan 0.000 0.441 125 L N 3.488 124.704 121.223 -0.012 0.000 2.424 125 L HA 0.897 5.237 4.340 -0.000 0.000 0.258 125 L C -0.701 176.196 176.870 0.045 0.000 0.995 125 L CA -1.057 53.759 54.840 -0.040 0.000 0.821 125 L CB 2.805 44.847 42.059 -0.028 0.000 1.383 125 L HN 0.886 nan 8.230 nan 0.000 0.410 126 S N 1.491 117.214 115.700 0.039 0.000 2.536 126 S HA 0.863 5.333 4.470 -0.000 0.000 0.271 126 S C -1.339 173.282 174.600 0.036 0.000 1.134 126 S CA -0.738 57.492 58.200 0.051 0.000 0.897 126 S CB 1.873 65.110 63.200 0.062 0.000 1.094 126 S HN 0.545 nan 8.310 nan 0.000 0.473 127 L N 1.475 122.714 121.223 0.026 0.000 2.376 127 L HA 0.901 5.241 4.340 -0.000 0.000 0.258 127 L C 0.477 177.333 176.870 -0.024 0.000 1.013 127 L CA -0.186 54.651 54.840 -0.004 0.000 0.822 127 L CB 2.049 44.111 42.059 0.005 0.000 1.388 127 L HN 1.372 nan 8.230 nan 0.000 0.413 128 G N 0.311 109.067 108.800 -0.072 0.000 2.525 128 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.685 128 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.685 128 G C 0.395 175.255 174.900 -0.067 0.000 1.290 128 G CA -0.079 44.976 45.100 -0.075 0.000 0.915 128 G HN 0.844 nan 8.290 nan 0.000 0.548 129 S N -1.116 114.550 115.700 -0.057 0.000 2.442 129 S HA 0.125 4.594 4.470 -0.000 0.000 0.236 129 S C 2.276 176.862 174.600 -0.022 0.000 1.007 129 S CA 1.939 60.114 58.200 -0.042 0.000 0.965 129 S CB -0.091 63.089 63.200 -0.034 0.000 0.773 129 S HN 2.106 nan 8.310 nan 0.000 0.504 130 G N 0.673 109.462 108.800 -0.018 0.000 2.880 130 G HA2 0.056 4.016 3.960 -0.000 0.000 0.209 130 G HA3 0.056 4.016 3.960 -0.000 0.000 0.209 130 G C 1.212 176.115 174.900 0.006 0.000 1.157 130 G CA 0.438 45.535 45.100 -0.005 0.000 0.779 130 G HN 0.510 nan 8.290 nan 0.000 0.539 131 S N 0.309 116.008 115.700 -0.002 0.000 2.393 131 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 131 S C 2.362 176.976 174.600 0.023 0.000 1.061 131 S CA 1.739 59.944 58.200 0.008 0.000 1.129 131 S CB -0.227 62.967 63.200 -0.009 0.000 1.011 131 S HN 0.193 nan 8.310 nan 0.000 0.436 132 L N 1.409 122.643 121.223 0.019 0.000 2.056 132 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 132 L C 2.781 179.673 176.870 0.037 0.000 1.078 132 L CA 1.866 56.722 54.840 0.027 0.000 0.749 132 L CB -1.283 40.789 42.059 0.021 0.000 0.901 132 L HN 0.411 nan 8.230 nan 0.000 0.433 133 A N -0.626 122.216 122.820 0.037 0.000 1.908 133 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 133 A C 2.493 180.112 177.584 0.058 0.000 1.181 133 A CA 1.989 54.056 52.037 0.049 0.000 0.627 133 A CB -0.985 18.047 19.000 0.053 0.000 0.818 133 A HN 0.397 nan 8.150 nan 0.000 0.445 134 A N -1.078 121.775 122.820 0.055 0.000 1.858 134 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 134 A C 2.184 179.818 177.584 0.084 0.000 1.190 134 A CA 2.309 54.388 52.037 0.069 0.000 0.617 134 A CB -0.549 18.488 19.000 0.061 0.000 0.827 134 A HN 0.565 nan 8.150 nan 0.000 0.443 135 M N 0.510 120.158 119.600 0.080 0.000 2.202 135 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 135 M C 2.049 178.401 176.300 0.086 0.000 1.063 135 M CA 1.532 56.894 55.300 0.104 0.000 1.097 135 M CB -0.780 31.870 32.600 0.083 0.000 1.382 135 M HN 0.400 nan 8.290 nan 0.000 0.413 136 A N -0.998 121.856 122.820 0.057 0.000 1.883 136 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 136 A C 2.202 179.785 177.584 -0.002 0.000 1.186 136 A CA 2.092 54.147 52.037 0.030 0.000 0.624 136 A CB -1.248 17.768 19.000 0.028 0.000 0.822 136 A HN 0.376 nan 8.150 nan 0.000 0.444 137 V N 0.228 120.155 119.914 0.022 0.000 2.261 137 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 137 V C 2.591 178.678 176.094 -0.012 0.000 1.047 137 V CA 2.034 64.336 62.300 0.004 0.000 1.015 137 V CB -0.822 31.066 31.823 0.107 0.000 0.642 137 V HN 0.585 nan 8.190 nan 0.000 0.446 138 L N -0.372 120.892 121.223 0.067 0.000 2.079 138 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 138 L C 2.598 179.440 176.870 -0.047 0.000 1.081 138 L CA 1.419 56.297 54.840 0.063 0.000 0.752 138 L CB -0.695 41.473 42.059 0.182 0.000 0.896 138 L HN 0.339 nan 8.230 nan 0.000 0.433 139 E N -0.327 119.879 120.200 0.011 0.000 2.347 139 E HA -0.085 4.264 4.350 -0.000 0.000 0.196 139 E C 2.162 178.733 176.600 -0.048 0.000 1.008 139 E CA 0.726 57.134 56.400 0.014 0.000 0.852 139 E CB 0.160 29.904 29.700 0.073 0.000 0.783 139 E HN 0.406 nan 8.360 nan 0.000 0.505 140 S N -0.542 115.064 115.700 -0.156 0.000 2.492 140 S HA 0.034 4.504 4.470 -0.000 0.000 0.218 140 S C 1.185 175.594 174.600 -0.318 0.000 1.016 140 S CA 0.103 58.124 58.200 -0.299 0.000 0.916 140 S CB 0.244 63.133 63.200 -0.519 0.000 0.791 140 S HN 0.312 nan 8.310 nan 0.000 0.513 141 H N -2.115 116.970 119.070 0.025 0.000 3.255 141 H HA 0.223 4.779 4.556 -0.000 0.000 0.256 141 H C -0.051 175.268 175.328 -0.016 0.000 1.049 141 H CA -0.820 55.230 56.048 0.003 0.000 1.202 141 H CB -0.201 29.565 29.762 0.007 0.000 1.497 141 H HN 0.363 nan 8.280 nan 0.000 0.503 142 W N 4.585 125.814 121.300 -0.117 0.000 2.193 142 W HA 0.243 4.903 4.660 -0.000 0.000 0.338 142 W C 0.180 176.603 176.519 -0.159 0.000 1.310 142 W CA 0.366 57.579 57.345 -0.220 0.000 1.243 142 W CB 0.552 29.643 29.460 -0.614 0.000 1.165 142 W HN 0.046 nan 8.180 nan 0.000 0.566 143 K N 3.655 123.352 120.400 -1.172 0.000 2.536 143 K HA 0.372 4.692 4.320 -0.000 0.000 0.269 143 K C -1.377 174.165 176.600 -1.764 0.000 0.965 143 K CA -1.122 54.515 56.287 -1.083 0.000 0.860 143 K CB 1.524 33.727 32.500 -0.495 0.000 1.423 143 K HN 0.546 nan 8.250 nan 0.000 0.438 144 Q N 1.002 120.112 119.800 -1.150 0.000 2.327 144 Q HA 0.074 4.414 4.340 -0.000 0.000 0.254 144 Q C -0.886 174.847 176.000 -0.445 0.000 0.952 144 Q CA 0.544 55.887 55.803 -0.768 0.000 0.884 144 Q CB 0.473 29.002 28.738 -0.348 0.000 1.224 144 Q HN 0.657 nan 8.270 nan 0.000 0.422 145 D N 2.229 122.449 120.400 -0.299 0.000 2.800 145 D HA -0.176 4.464 4.640 -0.000 0.000 0.248 145 D C -1.112 175.102 176.300 -0.144 0.000 1.091 145 D CA 0.548 54.453 54.000 -0.158 0.000 0.746 145 D CB -1.020 39.703 40.800 -0.128 0.000 1.062 145 D HN 0.449 nan 8.370 nan 0.000 0.431 146 L N 0.541 121.692 121.223 -0.120 0.000 2.399 146 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 146 L C 1.722 178.612 176.870 0.033 0.000 1.114 146 L CA -0.274 54.513 54.840 -0.089 0.000 0.804 146 L CB 1.133 43.135 42.059 -0.095 0.000 1.146 146 L HN 0.135 nan 8.230 nan 0.000 0.451 147 T N -2.073 112.459 114.554 -0.036 0.000 2.874 147 T HA 0.154 4.504 4.350 -0.000 0.000 0.281 147 T C 0.962 175.515 174.700 -0.246 0.000 0.994 147 T CA -0.686 61.390 62.100 -0.040 0.000 1.015 147 T CB 1.223 70.051 68.868 -0.067 0.000 1.028 147 T HN 0.694 nan 8.240 nan 0.000 0.523 148 K N 0.407 120.544 120.400 -0.439 0.000 2.089 148 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 148 K C 1.834 178.093 176.600 -0.569 0.000 1.048 148 K CA 2.061 57.730 56.287 -1.030 0.000 0.926 148 K CB -0.202 31.906 32.500 -0.653 0.000 0.714 148 K HN 0.695 nan 8.250 nan 0.000 0.448 149 E N 0.692 120.711 120.200 -0.302 0.000 2.072 149 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 149 E C 1.845 178.350 176.600 -0.160 0.000 0.985 149 E CA 1.418 57.704 56.400 -0.191 0.000 0.801 149 E CB 0.037 29.668 29.700 -0.115 0.000 0.750 149 E HN 0.408 nan 8.360 nan 0.000 0.452 150 E N 0.321 120.430 120.200 -0.152 0.000 2.077 150 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 150 E C 2.066 178.603 176.600 -0.105 0.000 0.989 150 E CA 0.971 57.302 56.400 -0.115 0.000 0.800 150 E CB -0.181 29.451 29.700 -0.113 0.000 0.746 150 E HN 0.264 nan 8.360 nan 0.000 0.452 151 A N 1.684 124.416 122.820 -0.147 0.000 1.877 151 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 151 A C 2.172 179.699 177.584 -0.095 0.000 1.186 151 A CA 1.116 53.104 52.037 -0.082 0.000 0.620 151 A CB -0.473 18.464 19.000 -0.106 0.000 0.822 151 A HN 0.108 nan 8.150 nan 0.000 0.443 152 I N -0.163 120.292 120.570 -0.192 0.000 2.163 152 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 152 I C 2.418 178.481 176.117 -0.091 0.000 1.085 152 I CA 1.558 62.740 61.300 -0.197 0.000 1.347 152 I CB -1.191 36.651 38.000 -0.263 0.000 1.044 152 I HN 0.262 nan 8.210 nan 0.000 0.408 153 K N 0.872 121.244 120.400 -0.047 0.000 1.991 153 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 153 K C 2.180 178.796 176.600 0.026 0.000 1.049 153 K CA 1.294 57.586 56.287 0.008 0.000 0.932 153 K CB -0.887 31.602 32.500 -0.018 0.000 0.717 153 K HN 0.154 nan 8.250 nan 0.000 0.441 154 L N 1.047 122.284 121.223 0.023 0.000 2.013 154 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 154 L C 2.238 179.166 176.870 0.097 0.000 1.073 154 L CA 2.386 57.273 54.840 0.078 0.000 0.753 154 L CB -1.004 41.117 42.059 0.102 0.000 0.890 154 L HN 0.217 nan 8.230 nan 0.000 0.432 155 A N -1.869 120.994 122.820 0.071 0.000 1.877 155 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 155 A C 2.524 180.138 177.584 0.051 0.000 1.186 155 A CA 1.979 54.055 52.037 0.065 0.000 0.620 155 A CB -1.222 17.795 19.000 0.029 0.000 0.822 155 A HN 0.520 nan 8.150 nan 0.000 0.443 156 S N -0.423 115.299 115.700 0.038 0.000 2.382 156 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 156 S C 1.655 176.314 174.600 0.097 0.000 1.027 156 S CA 1.755 60.002 58.200 0.078 0.000 0.991 156 S CB -0.528 62.766 63.200 0.155 0.000 0.823 156 S HN 0.557 nan 8.310 nan 0.000 0.469 157 D N 1.128 121.589 120.400 0.103 0.000 2.144 157 D HA 0.051 4.691 4.640 -0.000 0.000 0.200 157 D C 2.182 178.557 176.300 0.126 0.000 0.978 157 D CA 1.190 55.266 54.000 0.126 0.000 0.833 157 D CB -0.576 40.303 40.800 0.131 0.000 0.961 157 D HN 0.465 nan 8.370 nan 0.000 0.470 158 A N 1.060 123.947 122.820 0.112 0.000 1.877 158 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 158 A C 2.102 179.725 177.584 0.065 0.000 1.186 158 A CA 0.864 52.961 52.037 0.100 0.000 0.620 158 A CB -0.512 18.551 19.000 0.106 0.000 0.822 158 A HN 0.121 nan 8.150 nan 0.000 0.443 159 I N 0.259 120.856 120.570 0.044 0.000 2.361 159 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 159 I C 2.534 178.620 176.117 -0.052 0.000 1.133 159 I CA 1.284 62.584 61.300 -0.001 0.000 1.413 159 I CB -1.589 36.408 38.000 -0.005 0.000 1.073 159 I HN 0.485 nan 8.210 nan 0.000 0.424 160 Q N 0.516 120.307 119.800 -0.014 0.000 2.046 160 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 160 Q C 2.465 178.461 176.000 -0.007 0.000 0.975 160 Q CA 1.722 57.481 55.803 -0.073 0.000 0.836 160 Q CB -0.199 28.635 28.738 0.160 0.000 0.896 160 Q HN 0.517 nan 8.270 nan 0.000 0.428 161 A N 1.188 124.081 122.820 0.121 0.000 1.927 161 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 161 A C 2.225 179.859 177.584 0.084 0.000 1.185 161 A CA 2.040 54.168 52.037 0.152 0.000 0.639 161 A CB -1.269 17.801 19.000 0.118 0.000 0.820 161 A HN 0.512 nan 8.150 nan 0.000 0.451 162 G N -0.339 108.466 108.800 0.008 0.000 2.404 162 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 162 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 162 G C 1.540 176.386 174.900 -0.089 0.000 1.189 162 G CA 0.935 46.020 45.100 -0.024 0.000 0.789 162 G HN 0.465 nan 8.290 nan 0.000 0.533 163 I N -0.453 119.975 120.570 -0.238 0.000 2.145 163 I HA -0.288 3.882 4.170 -0.000 0.000 0.244 163 I C 2.673 178.585 176.117 -0.340 0.000 1.075 163 I CA 1.579 62.627 61.300 -0.419 0.000 1.332 163 I CB -0.274 37.256 38.000 -0.783 0.000 1.033 163 I HN 0.358 nan 8.210 nan 0.000 0.410 164 W N 0.588 121.901 121.300 0.022 0.000 2.441 164 W HA -0.091 4.569 4.660 -0.000 0.000 0.302 164 W C 2.300 178.829 176.519 0.017 0.000 1.191 164 W CA 0.509 57.865 57.345 0.018 0.000 1.327 164 W CB -0.493 28.979 29.460 0.020 0.000 1.128 164 W HN 0.081 nan 8.180 nan 0.000 0.522 165 N N -0.818 118.018 118.700 0.225 0.000 2.392 165 N HA -0.038 4.702 4.740 -0.000 0.000 0.177 165 N C -0.362 175.195 175.510 0.078 0.000 1.066 165 N CA 0.499 53.632 53.050 0.138 0.000 0.895 165 N CB 0.079 38.638 38.487 0.119 0.000 0.988 165 N HN -0.084 nan 8.380 nan 0.000 0.457 166 D N -0.156 120.273 120.400 0.049 0.000 2.217 166 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 166 D C 0.692 177.000 176.300 0.013 0.000 1.054 166 D CA -0.397 53.616 54.000 0.022 0.000 0.838 166 D CB 1.206 42.008 40.800 0.004 0.000 1.162 166 D HN -0.094 nan 8.370 nan 0.000 0.472 167 L N 2.753 123.986 121.223 0.016 0.000 2.291 167 L HA 0.136 4.476 4.340 -0.000 0.000 0.214 167 L C 2.045 178.915 176.870 -0.000 0.000 1.120 167 L CA 0.800 55.648 54.840 0.013 0.000 0.799 167 L CB -0.062 42.007 42.059 0.017 0.000 0.925 167 L HN 0.566 nan 8.230 nan 0.000 0.446 168 G N -1.136 107.660 108.800 -0.006 0.000 3.088 168 G HA2 0.087 4.047 3.960 -0.000 0.000 0.212 168 G HA3 0.087 4.047 3.960 -0.000 0.000 0.212 168 G C 0.332 175.219 174.900 -0.021 0.000 1.173 168 G CA 0.059 45.151 45.100 -0.012 0.000 0.779 168 G HN 0.238 nan 8.290 nan 0.000 0.540 169 S N -1.646 114.035 115.700 -0.031 0.000 2.569 169 S HA 0.871 5.341 4.470 -0.000 0.000 0.280 169 S C -0.015 174.532 174.600 -0.088 0.000 1.111 169 S CA -0.044 58.122 58.200 -0.056 0.000 0.887 169 S CB 2.442 65.605 63.200 -0.062 0.000 1.095 169 S HN 0.792 nan 8.310 nan 0.000 0.476 170 G N -0.045 108.683 108.800 -0.120 0.000 2.317 170 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 170 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 170 G C -0.387 174.416 174.900 -0.162 0.000 1.287 170 G CA 0.315 45.311 45.100 -0.174 0.000 0.850 170 G HN 1.170 nan 8.290 nan 0.000 0.515 171 S N -1.126 114.470 115.700 -0.173 0.000 4.143 171 S HA -0.227 4.243 4.470 -0.000 0.000 0.624 171 S C 0.639 175.157 174.600 -0.136 0.000 1.890 171 S CA 1.463 59.593 58.200 -0.117 0.000 4.233 171 S CB -1.533 61.630 63.200 -0.061 0.000 0.204 171 S HN 1.212 nan 8.310 nan 0.000 0.485 172 N N 0.493 119.141 118.700 -0.086 0.000 2.502 172 N HA 0.631 5.370 4.740 -0.000 0.000 0.280 172 N C -1.284 174.191 175.510 -0.058 0.000 1.223 172 N CA -0.673 52.338 53.050 -0.065 0.000 0.966 172 N CB 1.021 39.488 38.487 -0.034 0.000 1.203 172 N HN 0.325 nan 8.380 nan 0.000 0.565 173 V N 0.917 120.819 119.914 -0.020 0.000 2.378 173 V HA 0.291 4.411 4.120 -0.000 0.000 0.288 173 V C -0.993 175.125 176.094 0.041 0.000 1.016 173 V CA -0.709 61.599 62.300 0.013 0.000 0.840 173 V CB 1.244 33.105 31.823 0.062 0.000 0.994 173 V HN 0.596 nan 8.190 nan 0.000 0.431 174 D N 3.395 123.802 120.400 0.012 0.000 2.168 174 D HA 0.662 5.302 4.640 -0.000 0.000 0.246 174 D C -0.395 175.885 176.300 -0.033 0.000 1.050 174 D CA -0.030 53.962 54.000 -0.014 0.000 0.857 174 D CB 2.375 43.186 40.800 0.019 0.000 1.169 174 D HN 0.269 nan 8.370 nan 0.000 0.453 175 V N 0.921 120.769 119.914 -0.110 0.000 3.001 175 V HA 0.578 4.698 4.120 -0.000 0.000 0.314 175 V C -0.554 175.442 176.094 -0.162 0.000 1.099 175 V CA -0.760 61.435 62.300 -0.175 0.000 0.989 175 V CB 2.580 34.157 31.823 -0.410 0.000 1.040 175 V HN 0.750 nan 8.190 nan 0.000 0.434 176 C N 2.981 122.187 119.300 -0.157 0.000 2.705 176 C HA 0.713 5.172 4.460 -0.000 0.000 0.369 176 C C -0.886 173.996 174.990 -0.180 0.000 1.069 176 C CA -0.255 58.627 59.018 -0.227 0.000 1.260 176 C CB 0.361 27.887 27.740 -0.356 0.000 1.764 176 C HN 0.706 nan 8.230 nan 0.000 0.469 177 V N 7.276 127.089 119.914 -0.168 0.000 2.472 177 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 177 V C 0.045 176.135 176.094 -0.007 0.000 1.037 177 V CA -0.271 62.003 62.300 -0.044 0.000 0.908 177 V CB 1.649 33.440 31.823 -0.054 0.000 0.985 177 V HN 0.897 nan 8.190 nan 0.000 0.454 178 M N 4.011 123.672 119.600 0.102 0.000 2.022 178 M HA 0.427 4.906 4.480 -0.000 0.000 0.298 178 M C -0.543 175.822 176.300 0.108 0.000 0.909 178 M CA -0.040 55.311 55.300 0.086 0.000 0.914 178 M CB 1.711 34.362 32.600 0.086 0.000 1.486 178 M HN 0.703 nan 8.290 nan 0.000 0.415 179 E N 1.942 122.211 120.200 0.117 0.000 2.175 179 E HA 0.323 4.673 4.350 -0.000 0.000 0.278 179 E C 0.546 177.162 176.600 0.027 0.000 0.969 179 E CA -0.379 56.079 56.400 0.097 0.000 0.796 179 E CB 1.315 31.125 29.700 0.184 0.000 1.104 179 E HN 0.664 nan 8.360 nan 0.000 0.395 180 I N 3.265 123.814 120.570 -0.036 0.000 2.227 180 I HA -0.325 3.845 4.170 -0.000 0.000 0.250 180 I C 1.786 177.911 176.117 0.013 0.000 1.087 180 I CA 2.301 63.587 61.300 -0.024 0.000 1.352 180 I CB 0.025 37.993 38.000 -0.053 0.000 1.043 180 I HN 0.746 nan 8.210 nan 0.000 0.425 181 G N -0.771 108.044 108.800 0.025 0.000 2.833 181 G HA2 0.121 4.081 3.960 -0.000 0.000 0.210 181 G HA3 0.121 4.081 3.960 -0.000 0.000 0.210 181 G C 0.722 175.646 174.900 0.041 0.000 1.139 181 G CA -0.196 44.923 45.100 0.032 0.000 0.771 181 G HN 0.219 nan 8.290 nan 0.000 0.535 182 K N 0.386 120.815 120.400 0.049 0.000 2.450 182 K HA 0.413 4.733 4.320 -0.000 0.000 0.248 182 K C -1.083 175.554 176.600 0.060 0.000 1.056 182 K CA -0.959 55.358 56.287 0.051 0.000 0.974 182 K CB 0.733 33.263 32.500 0.050 0.000 1.334 182 K HN -0.178 nan 8.250 nan 0.000 0.516 183 D N 0.500 120.936 120.400 0.060 0.000 2.357 183 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 183 D C -0.481 175.861 176.300 0.070 0.000 1.153 183 D CA 0.012 54.057 54.000 0.075 0.000 0.918 183 D CB 0.883 41.727 40.800 0.072 0.000 1.181 183 D HN 0.542 nan 8.370 nan 0.000 0.435 184 A N 1.467 124.342 122.820 0.092 0.000 2.409 184 A HA 0.359 4.679 4.320 -0.000 0.000 0.262 184 A C 0.043 177.608 177.584 -0.031 0.000 1.113 184 A CA -0.463 51.595 52.037 0.034 0.000 0.790 184 A CB 0.022 19.076 19.000 0.091 0.000 1.046 184 A HN 0.547 nan 8.150 nan 0.000 0.496 185 E N 2.080 122.226 120.200 -0.091 0.000 2.145 185 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 185 E C -1.404 175.093 176.600 -0.173 0.000 0.906 185 E CA -0.641 55.706 56.400 -0.088 0.000 0.761 185 E CB 1.184 30.857 29.700 -0.046 0.000 1.116 185 E HN 0.543 nan 8.360 nan 0.000 0.408 186 Y N 5.026 125.120 120.300 -0.343 0.000 2.350 186 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 186 Y C -1.192 174.594 175.900 -0.191 0.000 1.006 186 Y CA -0.830 57.017 58.100 -0.421 0.000 1.166 186 Y CB 0.443 38.625 38.460 -0.464 0.000 1.168 186 Y HN 0.600 nan 8.280 nan 0.000 0.502 190 N N 2.974 121.610 118.700 -0.107 0.000 2.738 190 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 190 N C 0.058 175.561 175.510 -0.011 0.000 1.047 190 N CA 1.198 54.224 53.050 -0.041 0.000 0.707 190 N CB -1.557 36.903 38.487 -0.045 0.000 0.937 190 N HN 0.715 nan 8.380 nan 0.000 0.545 191 Y N -0.141 120.088 120.300 -0.118 0.000 2.315 191 Y HA 0.015 4.565 4.550 -0.000 0.000 0.288 191 Y C 0.483 176.346 175.900 -0.062 0.000 1.154 191 Y CA 1.313 59.355 58.100 -0.097 0.000 1.229 191 Y CB 0.318 38.718 38.460 -0.099 0.000 0.980 191 Y HN 0.348 nan 8.280 nan 0.000 0.540 192 L N 0.285 121.480 121.223 -0.047 0.000 2.431 192 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 192 L C -0.711 176.132 176.870 -0.045 0.000 0.978 192 L CA -0.500 54.281 54.840 -0.098 0.000 0.822 192 L CB 2.375 44.424 42.059 -0.016 0.000 1.310 192 L HN 0.032 nan 8.230 nan 0.000 0.409 193 T N -1.901 112.628 114.554 -0.042 0.000 3.418 193 T HA 0.301 4.651 4.350 -0.000 0.000 0.315 193 T C -2.017 172.693 174.700 0.017 0.000 1.447 193 T CA -0.927 61.162 62.100 -0.019 0.000 1.641 193 T CB 0.615 69.469 68.868 -0.023 0.000 0.904 193 T HN 0.423 nan 8.240 nan 0.000 0.640 194 P HA 0.271 nan 4.420 nan 0.000 0.255 194 P C -0.422 177.005 177.300 0.213 0.000 1.357 194 P CA -0.193 63.005 63.100 0.163 0.000 0.839 194 P CB 0.126 32.006 31.700 0.301 0.000 1.356 195 N N 0.283 119.046 118.700 0.104 0.000 2.672 195 N HA 0.136 4.876 4.740 -0.000 0.000 0.295 195 N C -0.714 174.833 175.510 0.062 0.000 1.924 195 N CA -0.175 52.938 53.050 0.106 0.000 0.851 195 N CB 1.641 40.157 38.487 0.049 0.000 1.281 195 N HN -0.090 nan 8.380 nan 0.000 0.494 196 V N 1.014 120.963 119.914 0.057 0.000 2.530 196 V HA 0.216 4.336 4.120 -0.000 0.000 0.282 196 V C 1.206 177.324 176.094 0.040 0.000 1.048 196 V CA -0.575 61.748 62.300 0.037 0.000 0.997 196 V CB 1.409 33.248 31.823 0.027 0.000 0.987 196 V HN 0.234 nan 8.190 nan 0.000 0.477 197 R N 4.126 124.647 120.500 0.034 0.000 2.489 197 R HA 0.086 4.426 4.340 -0.000 0.000 0.287 197 R C 0.543 176.861 176.300 0.030 0.000 1.053 197 R CA -0.215 55.906 56.100 0.034 0.000 1.036 197 R CB 0.492 30.811 30.300 0.032 0.000 0.966 197 R HN 0.960 nan 8.270 nan 0.000 0.432 198 E N 2.776 122.995 120.200 0.031 0.000 2.422 198 E HA -0.045 4.305 4.350 -0.000 0.000 0.260 198 E C -0.549 176.066 176.600 0.024 0.000 1.108 198 E CA -0.426 55.989 56.400 0.025 0.000 0.943 198 E CB 0.625 30.339 29.700 0.023 0.000 0.961 198 E HN 0.519 nan 8.360 nan 0.000 0.443 199 E N 1.718 121.929 120.200 0.018 0.000 2.415 199 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 199 E C -0.437 176.176 176.600 0.023 0.000 0.995 199 E CA -0.158 56.252 56.400 0.017 0.000 0.915 199 E CB 0.634 30.338 29.700 0.007 0.000 0.951 199 E HN 0.288 nan 8.360 nan 0.000 0.449 200 K N 3.248 123.668 120.400 0.033 0.000 2.414 200 K HA -0.089 4.231 4.320 -0.000 0.000 0.272 200 K C 0.807 177.422 176.600 0.024 0.000 0.993 200 K CA -0.055 56.263 56.287 0.052 0.000 0.964 200 K CB 0.582 33.141 32.500 0.099 0.000 0.925 200 K HN 0.514 nan 8.250 nan 0.000 0.487 201 Q N 1.560 121.380 119.800 0.035 0.000 2.226 201 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 201 Q C 0.002 175.968 176.000 -0.057 0.000 0.975 201 Q CA 1.616 57.420 55.803 0.003 0.000 0.866 201 Q CB 0.217 28.971 28.738 0.027 0.000 0.915 201 Q HN 0.419 nan 8.270 nan 0.000 0.440 202 K N -1.721 118.610 120.400 -0.115 0.000 2.522 202 K HA 0.452 4.772 4.320 -0.000 0.000 0.275 202 K C -1.533 174.777 176.600 -0.483 0.000 1.006 202 K CA -0.626 55.467 56.287 -0.324 0.000 0.890 202 K CB 1.848 34.078 32.500 -0.450 0.000 1.475 202 K HN -0.085 nan 8.250 nan 0.000 0.441 203 S N 0.935 116.319 115.700 -0.528 0.000 2.475 203 S HA 0.406 4.876 4.470 -0.000 0.000 0.298 203 S C -0.724 173.474 174.600 -0.671 0.000 1.119 203 S CA -0.476 57.472 58.200 -0.420 0.000 1.085 203 S CB 0.418 63.486 63.200 -0.219 0.000 1.028 203 S HN 0.552 nan 8.310 nan 0.000 0.489 204 Y N 2.405 122.603 120.300 -0.171 0.000 2.571 204 Y HA 0.370 4.920 4.550 -0.000 0.000 0.275 204 Y C 0.975 176.580 175.900 -0.492 0.000 1.179 204 Y CA -0.426 57.469 58.100 -0.342 0.000 1.242 204 Y CB 0.084 38.376 38.460 -0.280 0.000 1.126 204 Y HN 0.537 nan 8.280 nan 0.000 0.524 205 K N 1.283 121.565 120.400 -0.197 0.000 2.453 205 K HA 0.044 4.364 4.320 -0.000 0.000 0.280 205 K C -0.894 175.609 176.600 -0.161 0.000 1.045 205 K CA 0.105 56.337 56.287 -0.093 0.000 1.059 205 K CB 0.091 32.564 32.500 -0.044 0.000 0.901 205 K HN 0.034 nan 8.250 nan 0.000 0.475 206 F N 5.690 125.667 119.950 0.045 0.000 2.375 206 F HA 0.253 4.780 4.527 -0.000 0.000 0.333 206 F C -1.278 174.535 175.800 0.023 0.000 1.104 206 F CA -1.990 56.032 58.000 0.038 0.000 1.149 206 F CB 0.473 39.498 39.000 0.041 0.000 1.190 206 F HN 0.499 nan 8.300 nan 0.000 0.533 207 P HA 0.118 nan 4.420 nan 0.000 0.271 207 P C -0.687 176.684 177.300 0.118 0.000 1.220 207 P CA -0.283 62.889 63.100 0.120 0.000 0.768 207 P CB 0.514 32.269 31.700 0.091 0.000 0.848 208 R N 1.789 122.338 120.500 0.082 0.000 2.585 208 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 208 R C 1.387 177.714 176.300 0.044 0.000 1.018 208 R CA 1.031 57.167 56.100 0.060 0.000 1.072 208 R CB -0.404 29.922 30.300 0.043 0.000 0.953 208 R HN 0.883 nan 8.270 nan 0.000 0.419 209 G N 1.617 110.435 108.800 0.029 0.000 2.179 209 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 209 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 209 G C 0.929 175.837 174.900 0.013 0.000 0.990 209 G CA 0.300 45.410 45.100 0.017 0.000 0.646 209 G HN 0.595 nan 8.290 nan 0.000 0.517 210 T N 1.177 115.744 114.554 0.022 0.000 2.833 210 T HA 0.072 4.422 4.350 -0.000 0.000 0.269 210 T C 1.343 176.014 174.700 -0.048 0.000 1.054 210 T CA 1.812 63.919 62.100 0.011 0.000 1.135 210 T CB -0.094 68.802 68.868 0.047 0.000 0.869 210 T HN 0.486 nan 8.240 nan 0.000 0.466 211 T N 2.504 117.014 114.554 -0.074 0.000 2.771 211 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 211 T C -0.024 174.646 174.700 -0.049 0.000 0.954 211 T CA -0.678 61.369 62.100 -0.088 0.000 1.045 211 T CB 1.183 69.982 68.868 -0.115 0.000 0.917 211 T HN 0.233 nan 8.240 nan 0.000 0.484 212 A N 4.057 126.851 122.820 -0.043 0.000 2.395 212 A HA 0.506 4.826 4.320 -0.000 0.000 0.286 212 A C 0.224 177.793 177.584 -0.026 0.000 1.193 212 A CA -0.443 51.578 52.037 -0.027 0.000 0.852 212 A CB -0.133 18.853 19.000 -0.022 0.000 1.118 212 A HN 0.697 nan 8.150 nan 0.000 0.524 213 V N 4.465 124.367 119.914 -0.020 0.000 2.539 213 V HA 0.231 4.351 4.120 -0.000 0.000 0.292 213 V C 1.082 177.169 176.094 -0.012 0.000 1.045 213 V CA -0.183 62.107 62.300 -0.017 0.000 0.945 213 V CB 1.502 33.316 31.823 -0.014 0.000 0.993 213 V HN 0.932 nan 8.190 nan 0.000 0.464 214 L N 2.491 123.707 121.223 -0.011 0.000 2.388 214 L HA 0.370 4.710 4.340 -0.000 0.000 0.209 214 L C 0.829 177.695 176.870 -0.007 0.000 1.061 214 L CA 0.601 55.436 54.840 -0.009 0.000 0.834 214 L CB 0.207 42.261 42.059 -0.009 0.000 1.029 214 L HN 0.587 nan 8.230 nan 0.000 0.473 215 K N 0.043 120.439 120.400 -0.007 0.000 2.551 215 K HA 0.389 4.709 4.320 -0.000 0.000 0.269 215 K C -1.497 175.100 176.600 -0.005 0.000 0.949 215 K CA -0.556 55.728 56.287 -0.005 0.000 0.849 215 K CB 2.710 35.207 32.500 -0.005 0.000 1.411 215 K HN -0.142 nan 8.250 nan 0.000 0.432 216 E N 1.132 121.329 120.200 -0.004 0.000 2.367 216 E HA 0.579 4.929 4.350 -0.000 0.000 0.273 216 E C -1.895 174.704 176.600 -0.002 0.000 0.903 216 E CA -0.687 55.712 56.400 -0.003 0.000 0.764 216 E CB 1.929 31.627 29.700 -0.002 0.000 1.252 216 E HN 0.709 nan 8.360 nan 0.000 0.446 217 S N 2.453 118.153 115.700 -0.001 0.000 2.595 217 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 217 S C -0.923 173.677 174.600 0.000 0.000 1.145 217 S CA -0.977 57.223 58.200 -0.001 0.000 0.825 217 S CB 0.486 63.685 63.200 -0.001 0.000 1.107 217 S HN 0.419 nan 8.310 nan 0.000 0.461 218 I N 1.660 122.230 120.570 0.001 0.000 2.499 218 I HA 0.474 4.644 4.170 -0.000 0.000 0.296 218 I C -0.336 175.781 176.117 0.001 0.000 0.992 218 I CA -0.820 60.481 61.300 0.001 0.000 1.297 218 I CB 1.492 39.493 38.000 0.002 0.000 1.410 218 I HN 0.531 nan 8.210 nan 0.000 0.507 219 V N 4.520 124.435 119.914 0.001 0.000 2.483 219 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 219 V C 0.136 176.231 176.094 0.002 0.000 1.035 219 V CA -0.846 61.455 62.300 0.001 0.000 0.896 219 V CB 1.721 33.545 31.823 0.001 0.000 0.986 219 V HN 0.719 nan 8.190 nan 0.000 0.447 220 N N 4.048 122.749 118.700 0.001 0.000 2.411 220 N HA 0.281 5.021 4.740 -0.000 0.000 0.259 220 N C 0.456 175.967 175.510 0.002 0.000 1.103 220 N CA -0.187 52.864 53.050 0.002 0.000 0.954 220 N CB 0.680 39.168 38.487 0.001 0.000 1.085 220 N HN 0.560 nan 8.380 nan 0.000 0.485 221 I N 1.237 121.809 120.570 0.002 0.000 3.172 221 I HA 0.075 4.245 4.170 -0.000 0.000 0.278 221 I C 0.375 176.493 176.117 0.003 0.000 1.174 221 I CA 0.156 61.458 61.300 0.003 0.000 1.445 221 I CB -0.494 37.508 38.000 0.003 0.000 1.175 221 I HN 0.446 nan 8.210 nan 0.000 0.447 222 C N 2.398 121.700 119.300 0.003 0.000 2.604 222 C HA 0.169 4.628 4.460 -0.000 0.000 0.396 222 C C 0.733 175.724 174.990 0.002 0.000 1.282 222 C CA -0.667 58.353 59.018 0.002 0.000 2.292 222 C CB 0.243 27.985 27.740 0.003 0.000 2.633 222 C HN 0.514 nan 8.230 nan 0.000 0.620 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683