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 1t31_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGTECKPH SRPYMAYLEI NGPSKFcGGF LIRRNFVLTA AHcAGRXSIT DATA SEQUENCE VTLGAHNITE XEETWQKLEV IKQFRHPKYN TSTLHHDIML LKLKEKASLT DATA SEQUENCE LAVGTLPFPS QKNFVPPGRM cRVAGWGRTG VLKXPGSDTL QEVKLRLMDP DATA SEQUENCE QAcSXXHFRD FHNLQLcVGR KTKSAFKGDS GGPLLcAXXX XGAAQGIVSY DATA SEQUENCE GRSDAKXXPP AVFTRISHYQ PWINQILQAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.201 176.117 0.140 0.000 1.063 16 I CA 0.000 61.397 61.300 0.162 0.000 1.566 16 I CB 0.000 38.056 38.000 0.094 0.000 1.214 17 I N 3.992 124.630 120.570 0.114 0.000 2.336 17 I HA 0.436 4.608 4.170 0.003 0.000 0.292 17 I C 1.328 177.466 176.117 0.035 0.000 0.991 17 I CA 0.076 61.405 61.300 0.049 0.000 1.227 17 I CB 0.981 38.969 38.000 -0.021 0.000 1.366 17 I HN 0.909 nan 8.210 nan 0.000 0.466 18 G N 4.485 113.300 108.800 0.024 0.000 2.198 18 G HA2 -0.181 3.781 3.960 0.003 0.000 0.260 18 G HA3 -0.181 3.781 3.960 0.003 0.000 0.260 18 G C 0.523 175.436 174.900 0.022 0.000 1.025 18 G CA 0.311 45.422 45.100 0.018 0.000 0.769 18 G HN 1.017 nan 8.290 nan 0.000 0.507 19 G N -1.269 107.549 108.800 0.030 0.000 2.671 19 G HA2 0.909 4.871 3.960 0.003 0.000 0.275 19 G HA3 0.909 4.871 3.960 0.003 0.000 0.275 19 G C 0.172 175.083 174.900 0.019 0.000 1.368 19 G CA 0.518 45.632 45.100 0.025 0.000 1.044 19 G HN 1.333 nan 8.290 nan 0.000 0.543 20 T N -2.576 111.986 114.554 0.013 0.000 2.916 20 T HA 0.560 4.912 4.350 0.003 0.000 0.292 20 T C -0.474 174.233 174.700 0.012 0.000 1.055 20 T CA -0.676 61.432 62.100 0.013 0.000 1.009 20 T CB 2.344 71.219 68.868 0.011 0.000 1.118 20 T HN 0.511 nan 8.240 nan 0.000 0.497 21 E N 0.321 120.536 120.200 0.026 0.000 2.376 21 E HA 0.261 4.613 4.350 0.003 0.000 0.266 21 E C -0.240 176.396 176.600 0.059 0.000 1.009 21 E CA -0.683 55.749 56.400 0.053 0.000 0.902 21 E CB 0.339 30.094 29.700 0.092 0.000 0.972 21 E HN 0.685 nan 8.360 nan 0.000 0.439 22 C N 4.166 123.520 119.300 0.089 0.000 2.656 22 C HA 0.101 4.563 4.460 0.003 0.000 0.391 22 C C 0.632 175.605 174.990 -0.029 0.000 1.300 22 C CA -0.369 58.669 59.018 0.034 0.000 2.302 22 C CB 0.081 27.829 27.740 0.013 0.000 2.655 22 C HN 0.716 nan 8.230 nan 0.000 0.656 23 K N 2.576 122.927 120.400 -0.083 0.000 2.379 23 K HA 0.152 4.474 4.320 0.003 0.000 0.284 23 K C -2.392 174.048 176.600 -0.267 0.000 1.044 23 K CA -0.834 55.364 56.287 -0.148 0.000 0.974 23 K CB 0.229 32.683 32.500 -0.076 0.000 0.962 23 K HN 0.322 nan 8.250 nan 0.000 0.474 24 P HA -0.124 nan 4.420 nan 0.000 0.261 24 P C -1.034 176.047 177.300 -0.366 0.000 1.173 24 P CA 0.740 63.399 63.100 -0.735 0.000 0.760 24 P CB 0.195 31.445 31.700 -0.750 0.000 0.783 25 H N 0.111 119.168 119.070 -0.022 0.000 3.080 25 H HA -0.143 4.415 4.556 0.003 0.000 0.254 25 H C 1.013 176.319 175.328 -0.037 0.000 1.179 25 H CA 1.235 57.285 56.048 0.003 0.000 1.144 25 H CB -2.141 27.632 29.762 0.018 0.000 1.261 25 H HN 0.551 nan 8.280 nan 0.000 0.333 26 S N -0.113 115.585 115.700 -0.004 0.000 2.562 26 S HA 0.131 4.603 4.470 0.003 0.000 0.221 26 S C 1.022 175.574 174.600 -0.080 0.000 0.975 26 S CA 0.021 58.209 58.200 -0.019 0.000 0.918 26 S CB 0.402 63.586 63.200 -0.027 0.000 0.772 26 S HN 0.406 nan 8.310 nan 0.000 0.531 27 R N 1.647 122.034 120.500 -0.188 0.000 2.681 27 R HA 0.287 4.628 4.340 0.003 0.000 0.277 27 R C -2.322 173.589 176.300 -0.648 0.000 1.563 27 R CA -1.578 54.193 56.100 -0.548 0.000 1.673 27 R CB 1.021 31.045 30.300 -0.459 0.000 1.258 27 R HN 0.237 nan 8.270 nan 0.000 0.650 28 P HA -0.195 nan 4.420 nan 0.000 0.226 28 P C 0.387 177.650 177.300 -0.061 0.000 1.146 28 P CA 1.244 64.271 63.100 -0.121 0.000 0.773 28 P CB 0.110 31.817 31.700 0.011 0.000 0.772 29 Y N -3.308 117.087 120.300 0.158 0.000 2.523 29 Y HA 0.306 4.858 4.550 0.003 0.000 0.279 29 Y C 1.269 177.319 175.900 0.250 0.000 1.139 29 Y CA -0.921 57.301 58.100 0.203 0.000 1.296 29 Y CB -1.226 37.369 38.460 0.226 0.000 1.045 29 Y HN -0.257 nan 8.280 nan 0.000 0.538 30 M N 2.131 121.791 119.600 0.100 0.000 2.252 30 M HA 0.318 4.800 4.480 0.003 0.000 0.348 30 M C -0.005 176.518 176.300 0.371 0.000 1.334 30 M CA -0.252 55.224 55.300 0.292 0.000 1.071 30 M CB 0.136 32.814 32.600 0.131 0.000 1.763 30 M HN 0.403 nan 8.290 nan 0.000 0.452 31 A N 4.893 127.959 122.820 0.410 0.000 2.355 31 A HA 0.581 4.902 4.320 0.003 0.000 0.317 31 A C -1.515 176.229 177.584 0.266 0.000 1.094 31 A CA -0.624 51.573 52.037 0.265 0.000 0.764 31 A CB 0.984 20.082 19.000 0.163 0.000 1.230 31 A HN 0.729 nan 8.150 nan 0.000 0.448 32 Y N 2.675 122.877 120.300 -0.164 0.000 2.328 32 Y HA 0.604 5.156 4.550 0.003 0.000 0.337 32 Y C -1.271 174.492 175.900 -0.228 0.000 1.008 32 Y CA -0.857 56.987 58.100 -0.427 0.000 1.129 32 Y CB 1.015 38.836 38.460 -1.065 0.000 1.185 32 Y HN 0.487 nan 8.280 nan 0.000 0.476 33 L N 6.006 126.869 121.223 -0.600 0.000 2.313 33 L HA 0.392 4.734 4.340 0.003 0.000 0.283 33 L C -0.457 176.125 176.870 -0.481 0.000 1.013 33 L CA -0.588 54.016 54.840 -0.393 0.000 0.816 33 L CB 1.715 43.642 42.059 -0.221 0.000 1.236 33 L HN 0.636 nan 8.230 nan 0.000 0.419 34 E N 3.454 123.501 120.200 -0.255 0.000 2.092 34 E HA 0.551 4.903 4.350 0.003 0.000 0.271 34 E C -0.642 175.910 176.600 -0.079 0.000 0.919 34 E CA -0.290 56.035 56.400 -0.124 0.000 0.760 34 E CB 0.830 30.527 29.700 -0.005 0.000 1.106 34 E HN 0.483 nan 8.360 nan 0.000 0.408 35 I N 2.426 122.956 120.570 -0.066 0.000 3.944 35 I HA 0.121 4.292 4.170 0.003 0.000 0.259 35 I C 1.700 177.800 176.117 -0.029 0.000 1.337 35 I CA -0.801 60.465 61.300 -0.056 0.000 1.104 35 I CB 0.355 38.310 38.000 -0.074 0.000 1.465 35 I HN 0.610 nan 8.210 nan 0.000 0.564 36 N N 0.646 119.342 118.700 -0.006 0.000 2.327 36 N HA -0.273 4.469 4.740 0.003 0.000 0.183 36 N C 0.464 175.973 175.510 -0.002 0.000 0.759 36 N CA 1.897 54.945 53.050 -0.004 0.000 0.959 36 N CB -1.146 37.339 38.487 -0.004 0.000 1.020 36 N HN 0.811 nan 8.380 nan 0.000 1.019 37 G N 0.358 109.158 108.800 -0.001 0.000 3.183 37 G HA2 0.593 4.555 3.960 0.003 0.000 0.247 37 G HA3 0.593 4.555 3.960 0.003 0.000 0.247 37 G C -2.727 172.176 174.900 0.005 0.000 1.211 37 G CA -0.506 44.595 45.100 0.002 0.000 0.835 37 G HN 0.176 nan 8.290 nan 0.000 0.604 38 P HA 0.195 nan 4.420 nan 0.000 0.270 38 P C 0.335 177.645 177.300 0.017 0.000 1.227 38 P CA 0.057 63.167 63.100 0.017 0.000 0.788 38 P CB 0.932 32.645 31.700 0.023 0.000 0.926 39 S N 0.245 115.962 115.700 0.028 0.000 2.624 39 S HA 0.482 4.954 4.470 0.003 0.000 0.263 39 S C -0.024 174.604 174.600 0.046 0.000 1.287 39 S CA -0.331 57.888 58.200 0.031 0.000 0.990 39 S CB 0.867 64.092 63.200 0.041 0.000 0.950 39 S HN 0.786 nan 8.310 nan 0.000 0.561 40 K N -0.585 119.839 120.400 0.040 0.000 2.548 40 K HA 0.667 4.989 4.320 0.003 0.000 0.282 40 K C -1.503 175.132 176.600 0.058 0.000 1.006 40 K CA -1.133 55.178 56.287 0.039 0.000 0.892 40 K CB 1.210 33.679 32.500 -0.052 0.000 1.499 40 K HN 0.731 nan 8.250 nan 0.000 0.433 41 F N -0.954 118.923 119.950 -0.121 0.000 2.620 41 F HA 0.879 5.408 4.527 0.003 0.000 0.320 41 F C -1.231 174.439 175.800 -0.216 0.000 1.069 41 F CA -0.801 57.037 58.000 -0.270 0.000 0.953 41 F CB 1.597 40.371 39.000 -0.377 0.000 1.322 41 F HN 0.591 nan 8.300 nan 0.000 0.479 42 c N 0.196 118.687 118.600 -0.182 0.000 3.318 42 c HA 0.888 5.460 4.570 0.003 0.000 0.322 42 c C 0.512 174.599 174.090 -0.005 0.000 1.398 42 c CA -0.303 55.941 56.329 -0.142 0.000 1.339 42 c CB 1.634 44.031 42.510 -0.188 0.000 1.668 42 c HN 1.308 nan 8.230 nan 0.000 0.462 43 G N -0.473 108.389 108.800 0.102 0.000 2.613 43 G HA2 0.829 4.791 3.960 0.003 0.000 0.303 43 G HA3 0.829 4.791 3.960 0.003 0.000 0.303 43 G C -0.303 174.695 174.900 0.163 0.000 1.312 43 G CA 0.141 45.391 45.100 0.251 0.000 1.036 43 G HN 1.556 nan 8.290 nan 0.000 0.513 44 G N -2.067 106.894 108.800 0.268 0.000 2.322 44 G HA2 0.607 4.569 3.960 0.003 0.000 0.295 44 G HA3 0.607 4.569 3.960 0.003 0.000 0.295 44 G C -1.556 173.603 174.900 0.430 0.000 1.369 44 G CA -0.267 44.986 45.100 0.256 0.000 0.821 44 G HN 1.507 nan 8.290 nan 0.000 0.536 45 F N -1.357 118.685 119.950 0.152 0.000 2.619 45 F HA 0.789 5.318 4.527 0.003 0.000 0.308 45 F C -1.207 174.694 175.800 0.169 0.000 1.097 45 F CA -1.690 56.437 58.000 0.212 0.000 0.953 45 F CB 1.623 40.772 39.000 0.249 0.000 1.287 45 F HN 0.504 nan 8.300 nan 0.000 0.446 46 L N 4.787 126.178 121.223 0.280 0.000 2.369 46 L HA 0.358 4.699 4.340 0.003 0.000 0.279 46 L C 0.715 177.683 176.870 0.163 0.000 1.108 46 L CA 0.097 55.030 54.840 0.155 0.000 0.852 46 L CB 0.384 42.559 42.059 0.195 0.000 1.169 46 L HN 0.815 nan 8.230 nan 0.000 0.452 47 I N 0.890 121.482 120.570 0.036 0.000 3.854 47 I HA 0.358 4.530 4.170 0.003 0.000 0.312 47 I C 0.484 176.690 176.117 0.148 0.000 1.273 47 I CA -0.025 61.341 61.300 0.109 0.000 1.298 47 I CB -0.051 37.946 38.000 -0.005 0.000 1.071 47 I HN 0.396 nan 8.210 nan 0.000 0.428 48 R N 1.072 121.655 120.500 0.138 0.000 2.739 48 R HA 0.441 4.783 4.340 0.003 0.000 0.271 48 R C 0.312 176.694 176.300 0.135 0.000 1.010 48 R CA -0.737 55.455 56.100 0.153 0.000 0.897 48 R CB 1.448 31.869 30.300 0.201 0.000 1.236 48 R HN -0.010 nan 8.270 nan 0.000 0.466 49 R N 0.886 121.451 120.500 0.108 0.000 2.170 49 R HA -0.148 4.194 4.340 0.003 0.000 0.242 49 R C 0.955 177.276 176.300 0.035 0.000 1.145 49 R CA 1.943 58.086 56.100 0.072 0.000 0.984 49 R CB -0.008 30.326 30.300 0.057 0.000 0.869 49 R HN 0.499 nan 8.270 nan 0.000 0.455 50 N N -0.836 117.880 118.700 0.026 0.000 2.291 50 N HA 0.037 4.778 4.740 0.003 0.000 0.244 50 N C -0.889 174.429 175.510 -0.321 0.000 1.216 50 N CA -0.092 52.883 53.050 -0.125 0.000 0.879 50 N CB 0.447 38.830 38.487 -0.172 0.000 1.167 50 N HN -0.048 nan 8.380 nan 0.000 0.515 51 F N 0.024 119.946 119.950 -0.045 0.000 2.569 51 F HA 0.522 5.051 4.527 0.003 0.000 0.312 51 F C -0.527 175.207 175.800 -0.110 0.000 1.109 51 F CA -0.871 57.076 58.000 -0.088 0.000 0.919 51 F CB 2.431 41.345 39.000 -0.143 0.000 1.211 51 F HN -0.288 nan 8.300 nan 0.000 0.446 52 V N 4.586 124.543 119.914 0.072 0.000 2.604 52 V HA 0.478 4.600 4.120 0.003 0.000 0.305 52 V C -1.025 174.989 176.094 -0.134 0.000 1.043 52 V CA -0.794 61.474 62.300 -0.054 0.000 0.888 52 V CB 2.107 33.912 31.823 -0.030 0.000 0.995 52 V HN 0.528 nan 8.190 nan 0.000 0.429 53 L N 4.557 125.551 121.223 -0.381 0.000 2.309 53 L HA 0.873 5.215 4.340 0.003 0.000 0.282 53 L C 0.058 176.788 176.870 -0.232 0.000 1.036 53 L CA 1.090 55.693 54.840 -0.395 0.000 0.806 53 L CB 1.742 43.357 42.059 -0.740 0.000 1.220 53 L HN 0.893 nan 8.230 nan 0.000 0.429 54 T N 2.641 117.134 114.554 -0.101 0.000 2.637 54 T HA 0.774 5.125 4.350 0.003 0.000 0.303 54 T C -1.534 173.098 174.700 -0.115 0.000 1.288 54 T CA -0.002 62.059 62.100 -0.064 0.000 1.040 54 T CB 0.729 69.547 68.868 -0.083 0.000 1.644 54 T HN 0.850 nan 8.240 nan 0.000 0.480 55 A N 0.515 123.204 122.820 -0.219 0.000 2.309 55 A HA 0.746 5.068 4.320 0.003 0.000 0.298 55 A C 1.454 178.784 177.584 -0.422 0.000 1.165 55 A CA 0.269 52.103 52.037 -0.338 0.000 0.821 55 A CB 0.455 19.150 19.000 -0.510 0.000 1.102 55 A HN 1.255 nan 8.150 nan 0.000 0.500 56 A N 1.252 123.804 122.820 -0.448 0.000 1.978 56 A HA -0.174 4.148 4.320 0.003 0.000 0.220 56 A C 1.727 178.940 177.584 -0.619 0.000 1.170 56 A CA 1.794 53.490 52.037 -0.568 0.000 0.636 56 A CB -1.019 17.459 19.000 -0.870 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.448 57 H N -2.433 116.308 119.070 -0.547 0.000 2.559 57 H HA -0.003 4.555 4.556 0.003 0.000 0.273 57 H C 1.239 176.463 175.328 -0.174 0.000 1.000 57 H CA 1.115 56.994 56.048 -0.282 0.000 1.195 57 H CB -0.480 29.220 29.762 -0.103 0.000 1.368 57 H HN 0.413 nan 8.280 nan 0.000 0.592 58 c N 1.639 119.987 118.600 -0.419 0.000 2.697 58 c HA 0.509 5.081 4.570 0.003 0.000 0.267 58 c C 1.723 175.715 174.090 -0.164 0.000 1.278 58 c CA -0.010 56.151 56.329 -0.281 0.000 1.708 58 c CB -1.117 41.177 42.510 -0.360 0.000 1.860 58 c HN 0.697 nan 8.230 nan 0.000 0.589 59 A N 0.772 123.503 122.820 -0.148 0.000 2.492 59 A HA 0.543 4.865 4.320 0.003 0.000 0.236 59 A C 0.646 178.191 177.584 -0.065 0.000 1.078 59 A CA 1.031 53.009 52.037 -0.099 0.000 0.773 59 A CB -0.135 18.814 19.000 -0.086 0.000 1.023 59 A HN 0.653 nan 8.150 nan 0.000 0.504 60 G N -0.143 108.622 108.800 -0.057 0.000 2.554 60 G HA2 0.484 4.445 3.960 0.003 0.000 0.306 60 G HA3 0.484 4.445 3.960 0.003 0.000 0.306 60 G C -0.424 174.451 174.900 -0.043 0.000 1.320 60 G CA -0.746 44.328 45.100 -0.044 0.000 0.800 60 G HN 0.776 nan 8.290 nan 0.000 0.481 64 I N 1.099 121.636 120.570 -0.056 0.000 2.656 64 I HA 0.529 4.701 4.170 0.003 0.000 0.292 64 I C -0.877 175.204 176.117 -0.060 0.000 1.144 64 I CA -0.569 60.693 61.300 -0.063 0.000 1.038 64 I CB 2.801 40.756 38.000 -0.075 0.000 1.244 64 I HN 0.736 nan 8.210 nan 0.000 0.420 65 T N 4.625 119.143 114.554 -0.060 0.000 2.807 65 T HA 0.535 4.887 4.350 0.003 0.000 0.279 65 T C -0.439 174.219 174.700 -0.071 0.000 0.993 65 T CA -0.491 61.577 62.100 -0.053 0.000 0.970 65 T CB 2.117 70.966 68.868 -0.032 0.000 0.950 65 T HN 0.173 nan 8.240 nan 0.000 0.441 66 V N 3.396 123.268 119.914 -0.069 0.000 2.435 66 V HA 0.512 4.634 4.120 0.003 0.000 0.290 66 V C 0.172 176.207 176.094 -0.099 0.000 1.030 66 V CA -0.603 61.650 62.300 -0.078 0.000 0.881 66 V CB 1.903 33.691 31.823 -0.058 0.000 0.983 66 V HN 0.976 nan 8.190 nan 0.000 0.445 67 T N 6.734 121.200 114.554 -0.146 0.000 2.791 67 T HA 0.650 5.002 4.350 0.003 0.000 0.288 67 T C -0.403 174.140 174.700 -0.260 0.000 0.999 67 T CA -0.239 61.681 62.100 -0.301 0.000 0.952 67 T CB 0.679 69.191 68.868 -0.593 0.000 0.938 67 T HN 0.326 nan 8.240 nan 0.000 0.444 68 L N 1.634 122.743 121.223 -0.189 0.000 2.334 68 L HA 0.715 5.057 4.340 0.003 0.000 0.272 68 L C 1.283 178.111 176.870 -0.070 0.000 1.020 68 L CA -0.796 54.006 54.840 -0.063 0.000 0.812 68 L CB 1.384 43.452 42.059 0.016 0.000 1.264 68 L HN 0.889 nan 8.230 nan 0.000 0.439 69 G N 1.085 109.922 108.800 0.062 0.000 2.136 69 G HA2 -0.154 3.808 3.960 0.003 0.000 0.242 69 G HA3 -0.154 3.808 3.960 0.003 0.000 0.242 69 G C 0.039 175.131 174.900 0.321 0.000 0.989 69 G CA 0.117 45.332 45.100 0.191 0.000 0.682 69 G HN 0.933 nan 8.290 nan 0.000 0.522 70 A N -1.435 121.474 122.820 0.148 0.000 2.269 70 A HA 0.920 5.242 4.320 0.003 0.000 0.327 70 A C 0.379 178.215 177.584 0.419 0.000 1.112 70 A CA 0.708 52.913 52.037 0.280 0.000 0.865 70 A CB 1.327 20.182 19.000 -0.241 0.000 1.227 70 A HN 1.085 nan 8.150 nan 0.000 0.498 71 H N 0.009 119.266 119.070 0.312 0.000 2.010 71 H HA 0.203 4.761 4.556 0.003 0.000 0.175 71 H C 0.065 175.589 175.328 0.328 0.000 0.966 71 H CA 0.559 56.722 56.048 0.192 0.000 1.080 71 H CB 0.246 29.960 29.762 -0.080 0.000 1.072 71 H HN 0.550 nan 8.280 nan 0.000 0.373 72 N N 1.614 120.424 118.700 0.182 0.000 2.469 72 N HA 0.024 4.766 4.740 0.003 0.000 0.239 72 N C 0.587 176.192 175.510 0.158 0.000 1.053 72 N CA -0.057 53.054 53.050 0.101 0.000 0.937 72 N CB 0.408 38.962 38.487 0.112 0.000 1.163 72 N HN 0.498 nan 8.380 nan 0.000 0.509 73 I N 3.371 123.922 120.570 -0.032 0.000 3.010 73 I HA -0.143 4.029 4.170 0.003 0.000 0.271 73 I C 1.763 177.831 176.117 -0.081 0.000 1.293 73 I CA 1.267 62.381 61.300 -0.309 0.000 1.452 73 I CB -0.264 36.991 38.000 -1.241 0.000 1.082 73 I HN 0.661 nan 8.210 nan 0.000 0.484 74 T N -3.582 110.960 114.554 -0.020 0.000 3.069 74 T HA 0.188 4.540 4.350 0.003 0.000 0.252 74 T C 0.721 175.422 174.700 0.002 0.000 1.053 74 T CA -0.219 61.876 62.100 -0.008 0.000 0.964 74 T CB -0.008 68.834 68.868 -0.043 0.000 1.005 74 T HN 0.458 nan 8.240 nan 0.000 0.532 78 E N 0.369 119.810 120.200 -1.264 0.000 4.403 78 E HA 0.222 4.574 4.350 0.003 0.000 0.229 78 E C 0.237 176.707 176.600 -0.215 0.000 1.038 78 E CA 0.100 56.242 56.400 -0.430 0.000 1.122 78 E CB 0.225 29.885 29.700 -0.067 0.000 2.128 78 E HN 0.786 nan 8.360 nan 0.000 0.460 79 T N -1.443 113.170 114.554 0.099 0.000 9.014 79 T HA -0.286 4.066 4.350 0.003 0.000 0.409 79 T C 0.113 174.983 174.700 0.285 0.000 1.513 79 T CA 1.561 63.739 62.100 0.130 0.000 2.487 79 T CB -1.701 67.195 68.868 0.047 0.000 2.967 79 T HN 0.267 nan 8.240 nan 0.000 1.259 80 W N 2.714 124.035 121.300 0.035 0.000 2.193 80 W HA 0.561 5.223 4.660 0.003 0.000 0.338 80 W C 0.792 177.326 176.519 0.025 0.000 1.310 80 W CA -0.472 56.895 57.345 0.038 0.000 1.243 80 W CB 0.105 29.578 29.460 0.022 0.000 1.165 80 W HN 0.396 nan 8.180 nan 0.000 0.566 81 Q N 2.948 122.846 119.800 0.163 0.000 2.350 81 Q HA 0.253 4.594 4.340 0.003 0.000 0.255 81 Q C -0.710 175.303 176.000 0.023 0.000 0.951 81 Q CA -0.728 55.129 55.803 0.091 0.000 0.751 81 Q CB 1.996 30.770 28.738 0.061 0.000 1.296 81 Q HN 0.302 nan 8.270 nan 0.000 0.453 82 K N 3.164 123.589 120.400 0.043 0.000 2.213 82 K HA 0.620 4.942 4.320 0.003 0.000 0.270 82 K C -0.851 175.748 176.600 -0.002 0.000 1.002 82 K CA -0.349 55.937 56.287 -0.002 0.000 0.868 82 K CB 1.370 33.893 32.500 0.039 0.000 1.093 82 K HN 0.385 nan 8.250 nan 0.000 0.454 83 L N 1.986 123.193 121.223 -0.025 0.000 2.408 83 L HA 0.350 4.692 4.340 0.003 0.000 0.268 83 L C -0.219 176.627 176.870 -0.041 0.000 0.986 83 L CA -0.866 53.957 54.840 -0.029 0.000 0.820 83 L CB 2.177 44.215 42.059 -0.035 0.000 1.303 83 L HN 0.655 nan 8.230 nan 0.000 0.411 84 E N 1.935 122.111 120.200 -0.039 0.000 2.331 84 E HA 0.335 4.687 4.350 0.003 0.000 0.272 84 E C -1.177 175.386 176.600 -0.062 0.000 1.036 84 E CA -0.616 55.756 56.400 -0.046 0.000 0.864 84 E CB 1.672 31.349 29.700 -0.037 0.000 1.035 84 E HN 0.324 nan 8.360 nan 0.000 0.408 85 V N 6.581 126.455 119.914 -0.067 0.000 2.498 85 V HA 0.060 4.182 4.120 0.003 0.000 0.279 85 V C 1.147 177.192 176.094 -0.083 0.000 1.048 85 V CA 0.054 62.305 62.300 -0.081 0.000 0.967 85 V CB 0.967 32.745 31.823 -0.075 0.000 0.988 85 V HN 0.714 nan 8.190 nan 0.000 0.473 86 I N 0.673 121.186 120.570 -0.096 0.000 3.854 86 I HA 0.471 4.643 4.170 0.003 0.000 0.312 86 I C 0.530 176.579 176.117 -0.113 0.000 1.273 86 I CA 0.238 61.484 61.300 -0.091 0.000 1.298 86 I CB 0.283 38.233 38.000 -0.082 0.000 1.071 86 I HN 0.399 nan 8.210 nan 0.000 0.428 87 K N 1.539 121.860 120.400 -0.132 0.000 2.535 87 K HA 0.462 4.784 4.320 0.003 0.000 0.251 87 K C -1.418 175.024 176.600 -0.263 0.000 0.942 87 K CA -0.250 55.888 56.287 -0.249 0.000 0.798 87 K CB 2.227 34.560 32.500 -0.278 0.000 1.267 87 K HN 0.101 nan 8.250 nan 0.000 0.434 88 Q N 2.642 122.231 119.800 -0.352 0.000 2.322 88 Q HA 0.458 4.799 4.340 0.003 0.000 0.265 88 Q C -0.974 174.835 176.000 -0.319 0.000 0.985 88 Q CA -0.526 55.157 55.803 -0.200 0.000 0.849 88 Q CB 1.337 30.002 28.738 -0.122 0.000 1.274 88 Q HN 0.406 nan 8.270 nan 0.000 0.449 89 F N 2.231 122.219 119.950 0.064 0.000 2.366 89 F HA 0.364 4.892 4.527 0.002 0.000 0.357 89 F C 0.318 176.262 175.800 0.239 0.000 1.107 89 F CA -0.709 57.367 58.000 0.125 0.000 1.208 89 F CB 0.679 39.715 39.000 0.061 0.000 1.464 89 F HN 0.207 nan 8.300 nan 0.000 0.501 90 R N 0.647 121.303 120.500 0.261 0.000 2.490 90 R HA 0.100 4.441 4.340 0.003 0.000 0.280 90 R C 0.362 176.795 176.300 0.222 0.000 1.077 90 R CA -0.639 55.567 56.100 0.176 0.000 1.065 90 R CB 0.506 30.842 30.300 0.060 0.000 1.003 90 R HN 0.467 nan 8.270 nan 0.000 0.470 91 H N 5.410 124.414 119.070 -0.111 0.000 3.034 91 H HA -0.015 4.542 4.556 0.002 0.000 0.324 91 H C -1.366 173.879 175.328 -0.137 0.000 1.015 91 H CA -1.135 54.618 56.048 -0.490 0.000 1.429 91 H CB 1.196 30.486 29.762 -0.786 0.000 1.429 91 H HN 0.437 nan 8.280 nan 0.000 0.585 92 P HA -0.136 nan 4.420 nan 0.000 0.219 92 P C 0.344 177.702 177.300 0.096 0.000 1.146 92 P CA 1.487 64.576 63.100 -0.019 0.000 0.808 92 P CB 0.309 31.963 31.700 -0.077 0.000 0.779 93 K N -1.718 118.828 120.400 0.244 0.000 2.374 93 K HA 0.037 4.359 4.320 0.003 0.000 0.196 93 K C 0.520 177.271 176.600 0.251 0.000 1.023 93 K CA -0.576 55.800 56.287 0.147 0.000 1.103 93 K CB -0.350 32.073 32.500 -0.129 0.000 0.848 93 K HN 0.059 nan 8.250 nan 0.000 0.528 94 Y N 2.996 123.386 120.300 0.149 0.000 2.805 94 Y HA -0.109 4.443 4.550 0.004 0.000 0.331 94 Y C -0.218 175.730 175.900 0.079 0.000 1.241 94 Y CA -0.158 58.007 58.100 0.108 0.000 1.546 94 Y CB 0.034 38.523 38.460 0.049 0.000 1.248 94 Y HN 0.018 nan 8.280 nan 0.000 0.559 95 N N 4.175 122.557 118.700 -0.530 0.000 2.399 95 N HA 0.092 4.834 4.740 0.003 0.000 0.284 95 N C 0.421 175.512 175.510 -0.697 0.000 1.025 95 N CA 0.212 52.961 53.050 -0.501 0.000 0.885 95 N CB 1.590 39.942 38.487 -0.225 0.000 1.339 95 N HN 0.801 nan 8.380 nan 0.000 0.487 96 T N -0.101 114.087 114.554 -0.609 0.000 3.035 96 T HA -0.015 4.337 4.350 0.003 0.000 0.268 96 T C 1.385 175.908 174.700 -0.295 0.000 1.109 96 T CA 0.924 62.761 62.100 -0.437 0.000 1.119 96 T CB 0.081 68.791 68.868 -0.262 0.000 0.900 96 T HN 0.302 nan 8.240 nan 0.000 0.503 97 S N 1.825 117.368 115.700 -0.261 0.000 2.371 97 S HA -0.012 4.460 4.470 0.003 0.000 0.221 97 S C 2.426 176.887 174.600 -0.231 0.000 1.036 97 S CA 1.315 59.394 58.200 -0.203 0.000 0.965 97 S CB -0.402 62.703 63.200 -0.158 0.000 0.845 97 S HN 0.884 nan 8.310 nan 0.000 0.475 98 T N -0.317 114.051 114.554 -0.310 0.000 3.057 98 T HA 0.305 4.657 4.350 0.003 0.000 0.254 98 T C 0.909 175.407 174.700 -0.336 0.000 1.094 98 T CA 0.013 61.852 62.100 -0.436 0.000 1.088 98 T CB -0.436 67.931 68.868 -0.835 0.000 0.934 98 T HN 0.258 nan 8.240 nan 0.000 0.497 99 L N 0.671 121.720 121.223 -0.290 0.000 4.179 99 L HA -0.209 4.133 4.340 0.003 0.000 0.418 99 L C 0.013 176.913 176.870 0.051 0.000 1.168 99 L CA 0.323 55.059 54.840 -0.173 0.000 0.972 99 L CB -2.184 39.680 42.059 -0.326 0.000 2.005 99 L HN 0.626 nan 8.230 nan 0.000 0.935 100 H N 0.069 119.026 119.070 -0.188 0.000 2.615 100 H HA 0.203 4.760 4.556 0.002 0.000 0.363 100 H C 0.743 175.899 175.328 -0.287 0.000 1.148 100 H CA -0.445 55.387 56.048 -0.360 0.000 1.401 100 H CB 0.443 29.836 29.762 -0.616 0.000 1.461 100 H HN 0.163 nan 8.280 nan 0.000 0.588 101 H N 0.173 119.292 119.070 0.082 0.000 2.826 101 H HA -0.177 4.380 4.556 0.002 0.000 0.306 101 H C -0.426 174.832 175.328 -0.115 0.000 1.235 101 H CA 0.442 56.381 56.048 -0.181 0.000 1.150 101 H CB -1.772 27.808 29.762 -0.303 0.000 1.409 101 H HN 0.644 nan 8.280 nan 0.000 0.420 102 D N 1.056 121.476 120.400 0.032 0.000 2.551 102 D HA 0.430 5.072 4.640 0.003 0.000 0.223 102 D C 0.312 176.484 176.300 -0.214 0.000 1.144 102 D CA -0.033 53.962 54.000 -0.009 0.000 1.025 102 D CB -0.439 40.449 40.800 0.147 0.000 1.085 102 D HN 0.547 nan 8.370 nan 0.000 0.506 103 I N 1.766 122.152 120.570 -0.307 0.000 2.913 103 I HA 0.494 4.666 4.170 0.003 0.000 0.302 103 I C -1.751 174.290 176.117 -0.128 0.000 1.246 103 I CA -0.943 60.201 61.300 -0.260 0.000 1.010 103 I CB 1.846 39.592 38.000 -0.424 0.000 1.259 103 I HN 0.176 nan 8.210 nan 0.000 0.434 104 M N 7.094 126.707 119.600 0.022 0.000 2.471 104 M HA 0.494 4.976 4.480 0.003 0.000 0.284 104 M C -2.366 174.037 176.300 0.171 0.000 1.203 104 M CA -0.565 54.838 55.300 0.172 0.000 0.915 104 M CB 2.168 34.772 32.600 0.006 0.000 1.734 104 M HN 0.519 nan 8.290 nan 0.000 0.485 105 L N 4.544 125.918 121.223 0.252 0.000 2.325 105 L HA 0.661 5.003 4.340 0.003 0.000 0.278 105 L C -1.362 175.693 176.870 0.308 0.000 1.023 105 L CA -0.818 54.110 54.840 0.147 0.000 0.811 105 L CB 1.986 43.979 42.059 -0.109 0.000 1.249 105 L HN 0.669 nan 8.230 nan 0.000 0.431 106 L N 3.573 124.938 121.223 0.237 0.000 2.356 106 L HA 0.498 4.839 4.340 0.003 0.000 0.277 106 L C -0.375 176.517 176.870 0.036 0.000 0.996 106 L CA -0.596 54.335 54.840 0.151 0.000 0.822 106 L CB 1.909 43.980 42.059 0.021 0.000 1.256 106 L HN 0.491 nan 8.230 nan 0.000 0.413 107 K N 4.036 124.392 120.400 -0.074 0.000 2.211 107 K HA 0.567 4.889 4.320 0.003 0.000 0.275 107 K C -0.863 175.540 176.600 -0.329 0.000 1.024 107 K CA -0.555 55.394 56.287 -0.563 0.000 0.887 107 K CB 0.981 33.247 32.500 -0.390 0.000 1.084 107 K HN 0.533 nan 8.250 nan 0.000 0.463 108 L N 4.434 125.442 121.223 -0.357 0.000 2.375 108 L HA 0.200 4.542 4.340 0.003 0.000 0.271 108 L C 1.616 178.389 176.870 -0.162 0.000 1.107 108 L CA -0.356 54.366 54.840 -0.196 0.000 0.806 108 L CB 1.056 43.026 42.059 -0.148 0.000 1.146 108 L HN 0.789 nan 8.230 nan 0.000 0.447 109 K N 1.233 121.570 120.400 -0.106 0.000 2.113 109 K HA -0.167 4.155 4.320 0.003 0.000 0.208 109 K C 0.171 176.729 176.600 -0.070 0.000 1.047 109 K CA 1.574 57.814 56.287 -0.078 0.000 0.928 109 K CB 0.284 32.752 32.500 -0.054 0.000 0.716 109 K HN 0.779 nan 8.250 nan 0.000 0.446 110 E N -1.079 119.082 120.200 -0.066 0.000 2.449 110 E HA 0.285 4.636 4.350 0.003 0.000 0.278 110 E C -1.408 175.163 176.600 -0.048 0.000 0.992 110 E CA -1.166 55.206 56.400 -0.048 0.000 0.807 110 E CB 1.119 30.803 29.700 -0.027 0.000 1.350 110 E HN -0.166 nan 8.360 nan 0.000 0.462 111 K N 0.606 120.988 120.400 -0.029 0.000 2.350 111 K HA 0.428 4.750 4.320 0.003 0.000 0.279 111 K C -0.175 176.426 176.600 0.000 0.000 1.027 111 K CA -0.221 56.057 56.287 -0.014 0.000 0.969 111 K CB 1.147 33.649 32.500 0.003 0.000 0.954 111 K HN 0.566 nan 8.250 nan 0.000 0.474 112 A N 2.143 124.969 122.820 0.010 0.000 2.332 112 A HA 0.214 4.536 4.320 0.003 0.000 0.258 112 A C -0.167 177.436 177.584 0.032 0.000 1.087 112 A CA -0.322 51.729 52.037 0.023 0.000 0.802 112 A CB 0.529 19.549 19.000 0.033 0.000 1.042 112 A HN 0.623 nan 8.150 nan 0.000 0.489 113 S N 0.440 116.161 115.700 0.035 0.000 2.499 113 S HA 0.434 4.906 4.470 0.003 0.000 0.279 113 S C -0.180 174.447 174.600 0.045 0.000 1.219 113 S CA -0.358 57.864 58.200 0.036 0.000 1.062 113 S CB 0.411 63.630 63.200 0.032 0.000 0.978 113 S HN 0.481 nan 8.310 nan 0.000 0.489 114 L N 4.172 125.423 121.223 0.046 0.000 2.313 114 L HA 0.395 4.736 4.340 0.003 0.000 0.282 114 L C 0.897 177.794 176.870 0.045 0.000 1.092 114 L CA -0.221 54.652 54.840 0.054 0.000 0.831 114 L CB 0.286 42.379 42.059 0.056 0.000 1.159 114 L HN 0.742 nan 8.230 nan 0.000 0.442 115 T N -0.819 113.764 114.554 0.047 0.000 2.804 115 T HA 0.386 4.737 4.350 0.003 0.000 0.290 115 T C 0.809 175.529 174.700 0.034 0.000 1.099 115 T CA -0.912 61.208 62.100 0.033 0.000 1.011 115 T CB 1.136 70.019 68.868 0.024 0.000 1.291 115 T HN 0.306 nan 8.240 nan 0.000 0.523 116 L N -0.494 120.739 121.223 0.017 0.000 2.265 116 L HA 0.343 4.685 4.340 0.003 0.000 0.215 116 L C 2.308 179.193 176.870 0.024 0.000 1.117 116 L CA 1.799 56.651 54.840 0.019 0.000 0.782 116 L CB -2.028 40.032 42.059 0.001 0.000 0.914 116 L HN 0.817 nan 8.230 nan 0.000 0.441 117 A N -1.042 121.784 122.820 0.011 0.000 2.220 117 A HA 0.518 4.840 4.320 0.003 0.000 0.211 117 A C 0.759 178.395 177.584 0.087 0.000 1.176 117 A CA 0.232 52.295 52.037 0.043 0.000 0.834 117 A CB 0.169 19.143 19.000 -0.043 0.000 0.868 117 A HN 0.167 nan 8.150 nan 0.000 0.488 118 V N 0.150 120.108 119.914 0.074 0.000 2.447 118 V HA 0.671 4.792 4.120 0.003 0.000 0.292 118 V C 0.184 176.338 176.094 0.101 0.000 1.021 118 V CA 0.053 62.407 62.300 0.091 0.000 0.850 118 V CB 1.099 32.972 31.823 0.082 0.000 1.005 118 V HN 0.451 nan 8.190 nan 0.000 0.426 119 G N 2.360 111.242 108.800 0.136 0.000 2.694 119 G HA2 0.760 4.721 3.960 0.003 0.000 0.290 119 G HA3 0.760 4.721 3.960 0.003 0.000 0.290 119 G C -0.477 174.563 174.900 0.233 0.000 1.386 119 G CA -0.196 45.002 45.100 0.163 0.000 0.872 119 G HN 0.678 nan 8.290 nan 0.000 0.475 120 T N -2.095 112.586 114.554 0.211 0.000 2.927 120 T HA 0.736 5.088 4.350 0.003 0.000 0.281 120 T C -0.760 174.085 174.700 0.242 0.000 0.998 120 T CA -0.652 61.588 62.100 0.233 0.000 1.019 120 T CB 1.817 70.787 68.868 0.170 0.000 1.061 120 T HN 0.678 nan 8.240 nan 0.000 0.518 121 L N 2.197 123.569 121.223 0.248 0.000 2.431 121 L HA 0.648 4.990 4.340 0.003 0.000 0.266 121 L C -2.579 174.425 176.870 0.222 0.000 0.978 121 L CA -2.057 52.873 54.840 0.151 0.000 0.822 121 L CB 2.225 44.265 42.059 -0.032 0.000 1.310 121 L HN 0.578 nan 8.230 nan 0.000 0.409 122 P HA 0.344 nan 4.420 nan 0.000 0.278 122 P C -1.262 176.161 177.300 0.204 0.000 1.258 122 P CA -0.245 62.921 63.100 0.109 0.000 0.811 122 P CB 0.822 32.490 31.700 -0.054 0.000 1.063 123 F N -0.670 119.334 119.950 0.089 0.000 2.458 123 F HA 0.723 5.252 4.527 0.003 0.000 0.330 123 F C -2.263 173.575 175.800 0.063 0.000 1.082 123 F CA -3.306 54.759 58.000 0.110 0.000 0.995 123 F CB -0.686 38.383 39.000 0.115 0.000 1.170 123 F HN 0.131 nan 8.300 nan 0.000 0.478 124 P HA 0.164 nan 4.420 nan 0.000 0.276 124 P C -0.705 176.635 177.300 0.067 0.000 1.252 124 P CA -0.416 62.711 63.100 0.044 0.000 0.802 124 P CB 1.622 33.360 31.700 0.065 0.000 1.035 125 S N -0.169 115.540 115.700 0.016 0.000 2.584 125 S HA 0.015 4.487 4.470 0.003 0.000 0.273 125 S C 1.326 175.967 174.600 0.069 0.000 1.311 125 S CA -0.345 57.874 58.200 0.032 0.000 1.034 125 S CB 0.396 63.596 63.200 -0.000 0.000 0.939 125 S HN 0.540 nan 8.310 nan 0.000 0.513 126 Q N 2.454 122.297 119.800 0.071 0.000 2.234 126 Q HA -0.126 4.215 4.340 0.003 0.000 0.206 126 Q C 1.453 177.508 176.000 0.091 0.000 0.980 126 Q CA 1.461 57.307 55.803 0.072 0.000 0.869 126 Q CB -0.044 28.707 28.738 0.022 0.000 0.912 126 Q HN 0.705 nan 8.270 nan 0.000 0.436 127 K N 0.096 120.536 120.400 0.067 0.000 2.217 127 K HA -0.009 4.313 4.320 0.003 0.000 0.202 127 K C 0.155 176.814 176.600 0.098 0.000 1.051 127 K CA 0.306 56.634 56.287 0.069 0.000 0.952 127 K CB 0.122 32.644 32.500 0.038 0.000 0.736 127 K HN 0.147 nan 8.250 nan 0.000 0.453 128 N N 1.412 120.166 118.700 0.090 0.000 2.555 128 N HA 0.032 4.774 4.740 0.003 0.000 0.244 128 N C -1.325 174.258 175.510 0.122 0.000 1.114 128 N CA 0.061 53.165 53.050 0.090 0.000 0.963 128 N CB 0.131 38.644 38.487 0.044 0.000 1.276 128 N HN 0.009 nan 8.380 nan 0.000 0.510 129 F N 2.830 122.784 119.950 0.007 0.000 2.371 129 F HA 0.192 4.721 4.527 0.003 0.000 0.363 129 F C 0.161 175.963 175.800 0.004 0.000 1.122 129 F CA -0.827 57.171 58.000 -0.003 0.000 1.129 129 F CB 0.657 39.649 39.000 -0.013 0.000 1.173 129 F HN 0.039 nan 8.300 nan 0.000 0.489 130 V N 8.683 128.453 119.914 -0.240 0.000 2.446 130 V HA 0.179 4.301 4.120 0.003 0.000 0.276 130 V C -1.705 174.337 176.094 -0.087 0.000 1.030 130 V CA -1.179 61.047 62.300 -0.124 0.000 1.033 130 V CB -0.115 31.619 31.823 -0.149 0.000 0.993 130 V HN 0.595 nan 8.190 nan 0.000 0.477 131 P HA 0.453 nan 4.420 nan 0.000 0.278 131 P C -2.807 174.567 177.300 0.122 0.000 1.258 131 P CA -2.072 61.149 63.100 0.202 0.000 0.811 131 P CB 0.732 32.551 31.700 0.198 0.000 1.063 132 P HA 0.244 nan 4.420 nan 0.000 0.272 132 P C 0.895 178.224 177.300 0.048 0.000 1.230 132 P CA 0.781 63.934 63.100 0.089 0.000 0.788 132 P CB 0.070 31.823 31.700 0.089 0.000 0.949 133 G N 0.669 109.482 108.800 0.021 0.000 2.376 133 G HA2 -0.173 3.789 3.960 0.003 0.000 0.208 133 G HA3 -0.173 3.789 3.960 0.003 0.000 0.208 133 G C 0.163 175.062 174.900 -0.001 0.000 1.032 133 G CA 0.014 45.120 45.100 0.011 0.000 0.641 133 G HN 0.788 nan 8.290 nan 0.000 0.503 134 R N 0.081 120.579 120.500 -0.005 0.000 2.577 134 R HA 0.800 5.142 4.340 0.003 0.000 0.269 134 R C 0.210 176.492 176.300 -0.030 0.000 1.084 134 R CA -0.533 55.558 56.100 -0.014 0.000 1.163 134 R CB 0.677 30.970 30.300 -0.013 0.000 1.100 134 R HN 0.266 nan 8.270 nan 0.000 0.547 135 M N 1.464 121.047 119.600 -0.029 0.000 2.233 135 M HA 0.331 4.813 4.480 0.003 0.000 0.355 135 M C -1.403 174.870 176.300 -0.045 0.000 1.191 135 M CA -0.070 55.208 55.300 -0.036 0.000 1.101 135 M CB 1.040 33.626 32.600 -0.024 0.000 1.592 135 M HN 0.831 nan 8.290 nan 0.000 0.461 136 c N 2.896 121.460 118.600 -0.061 0.000 3.307 136 c HA 0.876 5.448 4.570 0.003 0.000 0.350 136 c C -0.921 173.138 174.090 -0.051 0.000 1.549 136 c CA -1.094 55.196 56.329 -0.066 0.000 1.396 136 c CB 2.550 44.996 42.510 -0.107 0.000 1.970 136 c HN 0.888 nan 8.230 nan 0.000 0.441 137 R N 0.107 120.585 120.500 -0.036 0.000 2.740 137 R HA 0.886 5.227 4.340 0.003 0.000 0.273 137 R C -1.694 174.620 176.300 0.023 0.000 0.998 137 R CA -0.555 55.542 56.100 -0.005 0.000 0.900 137 R CB 1.774 32.079 30.300 0.009 0.000 1.223 137 R HN 0.509 nan 8.270 nan 0.000 0.466 138 V N 0.309 120.260 119.914 0.062 0.000 2.876 138 V HA 0.903 5.024 4.120 0.003 0.000 0.312 138 V C -1.281 174.859 176.094 0.078 0.000 1.085 138 V CA -0.537 61.833 62.300 0.116 0.000 0.945 138 V CB 1.988 33.963 31.823 0.254 0.000 1.017 138 V HN 1.039 nan 8.190 nan 0.000 0.428 139 A N 3.505 126.359 122.820 0.057 0.000 2.423 139 A HA 1.086 5.408 4.320 0.003 0.000 0.304 139 A C -0.039 177.514 177.584 -0.052 0.000 1.104 139 A CA -0.098 51.921 52.037 -0.030 0.000 0.757 139 A CB 1.925 20.877 19.000 -0.081 0.000 1.313 139 A HN 2.221 nan 8.150 nan 0.000 0.423 140 G N -1.145 107.557 108.800 -0.164 0.000 2.368 140 G HA2 0.419 4.381 3.960 0.003 0.000 0.293 140 G HA3 0.419 4.381 3.960 0.003 0.000 0.293 140 G C -0.817 174.005 174.900 -0.131 0.000 1.467 140 G CA -0.552 44.493 45.100 -0.091 0.000 0.804 140 G HN 0.701 nan 8.290 nan 0.000 0.535 141 W N 1.260 122.689 121.300 0.214 0.000 3.223 141 W HA 0.352 5.013 4.660 0.003 0.000 0.389 141 W C 1.142 177.867 176.519 0.343 0.000 1.118 141 W CA -0.131 57.331 57.345 0.196 0.000 1.902 141 W CB 0.803 30.370 29.460 0.178 0.000 1.094 141 W HN 0.801 nan 8.180 nan 0.000 0.666 142 G N 1.325 110.422 108.800 0.494 0.000 2.683 142 G HA2 0.171 4.133 3.960 0.003 0.000 0.260 142 G HA3 0.171 4.133 3.960 0.003 0.000 0.260 142 G C 0.237 175.354 174.900 0.360 0.000 1.238 142 G CA -0.606 44.754 45.100 0.433 0.000 0.934 142 G HN 0.028 nan 8.290 nan 0.000 0.534 143 R N -1.123 119.566 120.500 0.314 0.000 2.643 143 R HA 0.186 4.528 4.340 0.003 0.000 0.270 143 R C 1.265 177.780 176.300 0.358 0.000 1.061 143 R CA 0.709 57.008 56.100 0.332 0.000 1.107 143 R CB 0.365 30.868 30.300 0.339 0.000 0.999 143 R HN 0.630 nan 8.270 nan 0.000 0.460 144 T N -1.783 112.922 114.554 0.251 0.000 3.122 144 T HA 0.293 4.645 4.350 0.003 0.000 0.250 144 T C 0.616 175.388 174.700 0.119 0.000 1.067 144 T CA -0.055 62.148 62.100 0.172 0.000 0.966 144 T CB 0.532 69.468 68.868 0.114 0.000 1.002 144 T HN 0.709 nan 8.240 nan 0.000 0.542 145 G N -0.343 108.554 108.800 0.161 0.000 2.547 145 G HA2 0.430 4.392 3.960 0.003 0.000 0.291 145 G HA3 0.430 4.392 3.960 0.003 0.000 0.291 145 G C 0.157 175.137 174.900 0.133 0.000 1.471 145 G CA -0.307 44.820 45.100 0.044 0.000 0.798 145 G HN -0.088 nan 8.290 nan 0.000 0.504 146 V N 0.218 120.131 119.914 -0.001 0.000 2.332 146 V HA -0.078 4.044 4.120 0.003 0.000 0.248 146 V C 2.169 178.390 176.094 0.211 0.000 1.055 146 V CA 1.704 64.094 62.300 0.150 0.000 1.038 146 V CB -0.515 31.331 31.823 0.040 0.000 0.651 146 V HN 0.512 nan 8.190 nan 0.000 0.450 147 L N -0.739 120.561 121.223 0.129 0.000 2.818 147 L HA 0.223 4.565 4.340 0.003 0.000 0.243 147 L C 0.630 177.568 176.870 0.114 0.000 1.185 147 L CA -0.065 54.843 54.840 0.113 0.000 0.988 147 L CB -0.122 41.982 42.059 0.074 0.000 1.292 147 L HN 0.201 nan 8.230 nan 0.000 0.519 151 G N 0.095 109.047 108.800 0.253 0.000 2.491 151 G HA2 0.391 4.353 3.960 0.003 0.000 0.238 151 G HA3 0.391 4.353 3.960 0.003 0.000 0.238 151 G C 0.148 175.149 174.900 0.169 0.000 1.277 151 G CA 0.226 45.519 45.100 0.321 0.000 0.851 151 G HN 0.596 nan 8.290 nan 0.000 0.573 152 S N 0.448 116.265 115.700 0.195 0.000 2.549 152 S HA 0.075 4.547 4.470 0.003 0.000 0.279 152 S C 1.078 175.750 174.600 0.120 0.000 1.321 152 S CA -0.452 57.827 58.200 0.133 0.000 1.054 152 S CB 0.726 63.996 63.200 0.117 0.000 0.899 152 S HN 0.524 nan 8.310 nan 0.000 0.497 153 D N 1.955 122.390 120.400 0.059 0.000 2.144 153 D HA 0.018 4.660 4.640 0.003 0.000 0.200 153 D C 1.068 177.417 176.300 0.083 0.000 0.978 153 D CA 1.340 55.355 54.000 0.025 0.000 0.833 153 D CB -0.189 40.614 40.800 0.004 0.000 0.961 153 D HN 0.740 nan 8.370 nan 0.000 0.470 154 T N -1.296 113.266 114.554 0.013 0.000 2.929 154 T HA 0.443 4.795 4.350 0.003 0.000 0.284 154 T C -0.002 174.492 174.700 -0.343 0.000 1.014 154 T CA -1.072 60.895 62.100 -0.221 0.000 1.051 154 T CB 1.892 70.586 68.868 -0.290 0.000 1.028 154 T HN -0.117 nan 8.240 nan 0.000 0.485 155 L N 2.573 123.363 121.223 -0.722 0.000 2.462 155 L HA 0.301 4.643 4.340 0.003 0.000 0.272 155 L C -0.023 176.607 176.870 -0.401 0.000 1.166 155 L CA 0.591 54.893 54.840 -0.896 0.000 0.880 155 L CB -0.049 41.503 42.059 -0.845 0.000 1.142 155 L HN 0.647 nan 8.230 nan 0.000 0.473 156 Q N 4.558 124.170 119.800 -0.313 0.000 2.359 156 Q HA 0.580 4.922 4.340 0.003 0.000 0.275 156 Q C -1.047 174.894 176.000 -0.099 0.000 1.082 156 Q CA -0.671 55.056 55.803 -0.126 0.000 0.849 156 Q CB 2.388 31.095 28.738 -0.052 0.000 1.377 156 Q HN 0.779 nan 8.270 nan 0.000 0.452 157 E N -1.162 119.015 120.200 -0.037 0.000 2.390 157 E HA 0.750 5.101 4.350 0.003 0.000 0.277 157 E C -1.461 175.146 176.600 0.012 0.000 0.939 157 E CA -0.932 55.461 56.400 -0.012 0.000 0.769 157 E CB 2.225 31.915 29.700 -0.016 0.000 1.251 157 E HN 0.222 nan 8.360 nan 0.000 0.450 158 V N 0.865 120.795 119.914 0.026 0.000 3.012 158 V HA 0.435 4.557 4.120 0.003 0.000 0.307 158 V C -1.727 174.380 176.094 0.021 0.000 1.166 158 V CA -0.822 61.494 62.300 0.027 0.000 0.974 158 V CB 2.278 34.126 31.823 0.041 0.000 1.040 158 V HN 0.713 nan 8.190 nan 0.000 0.428 159 K N 5.775 126.181 120.400 0.010 0.000 2.227 159 K HA 0.692 5.014 4.320 0.003 0.000 0.280 159 K C -1.177 175.417 176.600 -0.009 0.000 1.041 159 K CA -0.226 56.060 56.287 -0.002 0.000 0.905 159 K CB 1.264 33.761 32.500 -0.004 0.000 1.068 159 K HN 0.505 nan 8.250 nan 0.000 0.470 160 L N 2.139 123.345 121.223 -0.029 0.000 2.354 160 L HA 0.531 4.873 4.340 0.003 0.000 0.264 160 L C -0.337 176.494 176.870 -0.066 0.000 1.008 160 L CA -1.293 53.521 54.840 -0.044 0.000 0.819 160 L CB 1.899 43.921 42.059 -0.062 0.000 1.339 160 L HN 0.442 nan 8.230 nan 0.000 0.420 161 R N 1.526 121.993 120.500 -0.055 0.000 2.349 161 R HA 0.450 4.792 4.340 0.003 0.000 0.299 161 R C -1.065 175.192 176.300 -0.072 0.000 1.027 161 R CA -0.427 55.642 56.100 -0.052 0.000 0.958 161 R CB 0.872 31.154 30.300 -0.031 0.000 1.047 161 R HN 0.421 nan 8.270 nan 0.000 0.468 162 L N 5.519 126.702 121.223 -0.068 0.000 2.325 162 L HA 0.277 4.619 4.340 0.003 0.000 0.284 162 L C -0.602 176.256 176.870 -0.021 0.000 1.089 162 L CA 0.479 55.280 54.840 -0.065 0.000 0.836 162 L CB 0.589 42.615 42.059 -0.056 0.000 1.184 162 L HN 0.662 nan 8.230 nan 0.000 0.444 163 M N 2.218 121.812 119.600 -0.011 0.000 2.471 163 M HA 0.268 4.750 4.480 0.003 0.000 0.309 163 M C 0.029 176.347 176.300 0.030 0.000 1.186 163 M CA -0.715 54.586 55.300 0.003 0.000 1.008 163 M CB 0.548 33.141 32.600 -0.011 0.000 1.551 163 M HN 0.417 nan 8.290 nan 0.000 0.477 164 D N 2.973 123.377 120.400 0.008 0.000 2.443 164 D HA 0.086 4.728 4.640 0.003 0.000 0.239 164 D C -1.284 175.011 176.300 -0.008 0.000 1.136 164 D CA -0.538 53.457 54.000 -0.009 0.000 0.879 164 D CB 0.792 41.575 40.800 -0.028 0.000 1.195 164 D HN 0.313 nan 8.370 nan 0.000 0.443 165 P HA -0.247 nan 4.420 nan 0.000 0.218 165 P C 1.142 178.432 177.300 -0.017 0.000 1.146 165 P CA 1.142 64.324 63.100 0.137 0.000 0.813 165 P CB 0.268 32.097 31.700 0.215 0.000 0.778 166 Q N 0.195 119.980 119.800 -0.025 0.000 2.226 166 Q HA -0.130 4.212 4.340 0.003 0.000 0.204 166 Q C 2.108 178.079 176.000 -0.047 0.000 0.975 166 Q CA 1.560 57.349 55.803 -0.022 0.000 0.866 166 Q CB -0.542 28.185 28.738 -0.018 0.000 0.915 166 Q HN 0.160 nan 8.270 nan 0.000 0.440 167 A N -0.712 122.068 122.820 -0.067 0.000 2.125 167 A HA -0.121 4.201 4.320 0.003 0.000 0.219 167 A C 1.637 179.191 177.584 -0.049 0.000 1.156 167 A CA 1.017 53.027 52.037 -0.045 0.000 0.671 167 A CB -0.233 18.745 19.000 -0.036 0.000 0.794 167 A HN 0.535 nan 8.150 nan 0.000 0.459 168 c N 0.742 119.173 118.600 -0.281 0.000 2.760 168 c HA 0.333 4.905 4.570 0.003 0.000 0.293 168 c C 1.510 175.354 174.090 -0.410 0.000 1.383 168 c CA -0.389 55.630 56.329 -0.517 0.000 1.771 168 c CB -2.003 39.705 42.510 -1.337 0.000 2.353 168 c HN 0.675 nan 8.230 nan 0.000 0.578 173 F N 3.428 123.208 119.950 -0.283 0.000 2.391 173 F HA 0.449 4.978 4.527 0.002 0.000 0.359 173 F C 1.208 177.082 175.800 0.123 0.000 1.122 173 F CA -0.916 57.047 58.000 -0.061 0.000 1.120 173 F CB 1.178 40.121 39.000 -0.094 0.000 1.142 173 F HN -0.053 nan 8.300 nan 0.000 0.483 174 R N 3.724 124.414 120.500 0.317 0.000 2.494 174 R HA -0.045 4.297 4.340 0.003 0.000 0.291 174 R C 0.332 176.770 176.300 0.231 0.000 0.953 174 R CA 0.631 56.856 56.100 0.210 0.000 1.098 174 R CB -0.558 29.819 30.300 0.128 0.000 0.911 174 R HN 0.787 nan 8.270 nan 0.000 0.407 175 D N 1.865 122.379 120.400 0.190 0.000 3.079 175 D HA -0.309 4.332 4.640 0.003 0.000 0.214 175 D C 0.153 176.677 176.300 0.374 0.000 1.145 175 D CA 1.162 55.282 54.000 0.200 0.000 0.958 175 D CB -1.694 39.098 40.800 -0.015 0.000 1.117 175 D HN 0.473 nan 8.370 nan 0.000 0.416 176 F N 0.563 120.654 119.950 0.234 0.000 2.686 176 F HA 0.019 4.548 4.527 0.003 0.000 0.296 176 F C 2.085 177.968 175.800 0.138 0.000 1.239 176 F CA 1.538 59.655 58.000 0.194 0.000 1.332 176 F CB 0.399 39.498 39.000 0.164 0.000 1.168 176 F HN -0.024 nan 8.300 nan 0.000 0.576 177 H N -0.197 118.728 119.070 -0.241 0.000 2.926 177 H HA 0.136 4.693 4.556 0.003 0.000 0.249 177 H C 1.462 176.808 175.328 0.029 0.000 0.963 177 H CA 0.972 57.002 56.048 -0.029 0.000 1.158 177 H CB -0.272 29.588 29.762 0.164 0.000 1.445 177 H HN 0.575 nan 8.280 nan 0.000 0.452 178 N N -0.125 118.509 118.700 -0.110 0.000 2.409 178 N HA -0.004 4.738 4.740 0.003 0.000 0.179 178 N C 1.121 176.445 175.510 -0.309 0.000 1.032 178 N CA 1.100 54.092 53.050 -0.097 0.000 0.898 178 N CB 0.121 38.535 38.487 -0.121 0.000 0.971 178 N HN 0.450 nan 8.380 nan 0.000 0.441 179 L N -1.517 119.438 121.223 -0.446 0.000 2.642 179 L HA 0.309 4.651 4.340 0.003 0.000 0.233 179 L C 0.077 176.763 176.870 -0.307 0.000 1.077 179 L CA 0.066 54.614 54.840 -0.487 0.000 0.879 179 L CB 0.241 41.913 42.059 -0.645 0.000 1.151 179 L HN 0.033 nan 8.230 nan 0.000 0.495 180 Q N 0.138 119.693 119.800 -0.409 0.000 2.484 180 Q HA 0.656 4.998 4.340 0.003 0.000 0.285 180 Q C -1.255 174.665 176.000 -0.134 0.000 1.097 180 Q CA -0.592 55.031 55.803 -0.301 0.000 0.802 180 Q CB 3.140 31.561 28.738 -0.530 0.000 1.444 180 Q HN 0.025 nan 8.270 nan 0.000 0.429 181 L N 0.307 121.591 121.223 0.102 0.000 2.334 181 L HA 0.569 4.911 4.340 0.003 0.000 0.276 181 L C -0.873 176.216 176.870 0.366 0.000 1.014 181 L CA -1.012 53.938 54.840 0.183 0.000 0.815 181 L CB 1.754 43.833 42.059 0.034 0.000 1.268 181 L HN 0.636 nan 8.230 nan 0.000 0.428 182 c N 4.081 122.868 118.600 0.312 0.000 2.239 182 c HA 0.660 5.231 4.570 0.003 0.000 0.323 182 c C -0.078 174.012 174.090 -0.001 0.000 1.205 182 c CA -0.371 56.031 56.329 0.120 0.000 1.584 182 c CB -0.062 42.425 42.510 -0.040 0.000 2.201 182 c HN 0.523 nan 8.230 nan 0.000 0.475 183 V N 7.000 126.886 119.914 -0.048 0.000 2.448 183 V HA 0.947 5.069 4.120 0.003 0.000 0.295 183 V C 0.724 176.789 176.094 -0.048 0.000 1.025 183 V CA 0.872 63.071 62.300 -0.169 0.000 0.859 183 V CB 0.829 32.278 31.823 -0.623 0.000 0.988 183 V HN 1.436 nan 8.190 nan 0.000 0.431 184 G N 4.011 112.782 108.800 -0.048 0.000 2.483 184 G HA2 -0.100 3.862 3.960 0.003 0.000 0.521 184 G HA3 -0.100 3.862 3.960 0.003 0.000 0.521 184 G C 0.033 174.937 174.900 0.006 0.000 1.278 184 G CA -0.392 44.706 45.100 -0.003 0.000 0.965 184 G HN 0.766 nan 8.290 nan 0.000 0.504 185 R N -0.655 119.830 120.500 -0.023 0.000 3.790 185 R HA -0.242 4.100 4.340 0.003 0.000 0.248 185 R C 0.570 176.859 176.300 -0.019 0.000 1.156 185 R CA 2.124 58.209 56.100 -0.025 0.000 0.759 185 R CB -1.023 29.263 30.300 -0.024 0.000 1.102 185 R HN 0.572 nan 8.270 nan 0.000 0.528 186 K N -1.859 118.531 120.400 -0.016 0.000 2.482 186 K HA 0.186 4.508 4.320 0.003 0.000 0.257 186 K C 0.961 177.553 176.600 -0.013 0.000 0.969 186 K CA -0.087 56.192 56.287 -0.013 0.000 0.842 186 K CB 1.686 34.182 32.500 -0.008 0.000 1.359 186 K HN -0.001 nan 8.250 nan 0.000 0.441 187 T N -2.128 112.417 114.554 -0.015 0.000 3.057 187 T HA 0.091 4.443 4.350 0.003 0.000 0.254 187 T C 0.380 175.073 174.700 -0.012 0.000 1.094 187 T CA 0.117 62.204 62.100 -0.022 0.000 1.088 187 T CB -0.010 68.839 68.868 -0.031 0.000 0.934 187 T HN 0.312 nan 8.240 nan 0.000 0.497 188 K N 2.038 122.439 120.400 0.001 0.000 2.524 188 K HA 0.356 4.677 4.320 0.003 0.000 0.279 188 K C -0.127 176.495 176.600 0.036 0.000 0.993 188 K CA 0.171 56.468 56.287 0.017 0.000 1.030 188 K CB 0.341 32.850 32.500 0.016 0.000 0.891 188 K HN 0.313 nan 8.250 nan 0.000 0.488 189 S N 0.490 116.228 115.700 0.063 0.000 2.686 189 S HA 0.456 4.928 4.470 0.003 0.000 0.273 189 S C -1.736 172.967 174.600 0.171 0.000 1.060 189 S CA -0.547 57.721 58.200 0.113 0.000 0.845 189 S CB 0.744 64.005 63.200 0.102 0.000 1.086 189 S HN 0.669 nan 8.310 nan 0.000 0.461 190 A N 1.858 124.825 122.820 0.244 0.000 2.332 190 A HA 0.864 5.186 4.320 0.003 0.000 0.258 190 A C -0.624 177.150 177.584 0.318 0.000 1.087 190 A CA -0.073 52.120 52.037 0.260 0.000 0.802 190 A CB 0.237 19.409 19.000 0.286 0.000 1.042 190 A HN 1.269 nan 8.150 nan 0.000 0.489 191 F N -0.082 119.911 119.950 0.073 0.000 3.016 191 F HA 0.467 4.995 4.527 0.003 0.000 0.324 191 F C -0.076 175.751 175.800 0.044 0.000 1.196 191 F CA -1.173 56.864 58.000 0.063 0.000 0.929 191 F CB 1.000 40.046 39.000 0.076 0.000 1.440 191 F HN 0.642 nan 8.300 nan 0.000 0.505 192 K N 1.242 121.003 120.400 -1.065 0.000 2.504 192 K HA 0.359 4.681 4.320 0.003 0.000 0.278 192 K C 0.693 177.075 176.600 -0.363 0.000 1.025 192 K CA 1.685 57.522 56.287 -0.750 0.000 1.093 192 K CB -0.348 31.548 32.500 -1.006 0.000 0.873 192 K HN 1.097 nan 8.250 nan 0.000 0.483 193 G N 3.755 112.356 108.800 -0.332 0.000 2.254 193 G HA2 -0.213 3.749 3.960 0.003 0.000 0.225 193 G HA3 -0.213 3.749 3.960 0.003 0.000 0.225 193 G C 0.479 175.370 174.900 -0.015 0.000 1.003 193 G CA 0.238 45.112 45.100 -0.378 0.000 0.622 193 G HN 0.756 nan 8.290 nan 0.000 0.507 194 D N 1.300 121.717 120.400 0.029 0.000 2.347 194 D HA 0.193 4.835 4.640 0.003 0.000 0.213 194 D C 1.395 177.701 176.300 0.010 0.000 0.985 194 D CA 0.770 54.823 54.000 0.088 0.000 0.879 194 D CB 0.055 40.910 40.800 0.091 0.000 0.919 194 D HN 0.388 nan 8.370 nan 0.000 0.526 195 S N -0.418 115.254 115.700 -0.047 0.000 2.571 195 S HA 0.231 4.703 4.470 0.003 0.000 0.298 195 S C 1.641 176.187 174.600 -0.091 0.000 1.280 195 S CA 0.862 59.025 58.200 -0.062 0.000 1.052 195 S CB 0.802 64.033 63.200 0.052 0.000 0.799 195 S HN 0.487 nan 8.310 nan 0.000 0.501 196 G N 2.104 110.834 108.800 -0.117 0.000 2.284 196 G HA2 -0.212 3.750 3.960 0.003 0.000 0.247 196 G HA3 -0.212 3.750 3.960 0.003 0.000 0.247 196 G C 0.429 175.383 174.900 0.091 0.000 1.012 196 G CA 0.012 45.077 45.100 -0.058 0.000 0.618 196 G HN 1.193 nan 8.290 nan 0.000 0.521 197 G N 1.636 110.489 108.800 0.089 0.000 2.483 197 G HA2 0.550 4.512 3.960 0.003 0.000 0.248 197 G HA3 0.550 4.512 3.960 0.003 0.000 0.248 197 G C -1.624 173.363 174.900 0.146 0.000 1.248 197 G CA -0.025 45.176 45.100 0.168 0.000 0.838 197 G HN 0.407 nan 8.290 nan 0.000 0.566 198 P HA 0.250 nan 4.420 nan 0.000 0.277 198 P C -0.882 176.432 177.300 0.024 0.000 1.240 198 P CA -0.600 62.434 63.100 -0.111 0.000 0.798 198 P CB 1.920 33.137 31.700 -0.805 0.000 0.979 199 L N 3.370 124.632 121.223 0.065 0.000 2.305 199 L HA 0.430 4.772 4.340 0.003 0.000 0.284 199 L C -1.160 175.669 176.870 -0.069 0.000 1.013 199 L CA -0.573 54.312 54.840 0.075 0.000 0.819 199 L CB 0.678 42.778 42.059 0.069 0.000 1.227 199 L HN 0.140 nan 8.230 nan 0.000 0.417 200 L N 5.261 126.437 121.223 -0.078 0.000 2.307 200 L HA 0.540 4.882 4.340 0.003 0.000 0.284 200 L C -0.809 176.018 176.870 -0.072 0.000 1.023 200 L CA 0.002 54.779 54.840 -0.104 0.000 0.810 200 L CB 1.685 43.681 42.059 -0.106 0.000 1.231 200 L HN 0.617 nan 8.230 nan 0.000 0.423 201 c N 3.857 122.415 118.600 -0.071 0.000 2.321 201 c HA 0.884 5.456 4.570 0.003 0.000 0.323 201 c C 0.649 174.714 174.090 -0.041 0.000 1.191 201 c CA -0.654 55.642 56.329 -0.055 0.000 1.455 201 c CB -0.405 42.069 42.510 -0.059 0.000 2.083 201 c HN 1.161 nan 8.230 nan 0.000 0.442 208 A N 0.541 123.315 122.820 -0.077 0.000 2.331 208 A HA 0.892 5.214 4.320 0.003 0.000 0.320 208 A C 0.382 177.895 177.584 -0.118 0.000 1.138 208 A CA 0.172 52.156 52.037 -0.089 0.000 0.790 208 A CB 1.213 20.182 19.000 -0.052 0.000 1.206 208 A HN 1.540 nan 8.150 nan 0.000 0.470 209 A N 1.671 124.395 122.820 -0.160 0.000 2.488 209 A HA 0.496 4.818 4.320 0.003 0.000 0.249 209 A C 0.529 178.085 177.584 -0.045 0.000 1.083 209 A CA 0.061 51.982 52.037 -0.193 0.000 0.768 209 A CB 0.217 19.021 19.000 -0.328 0.000 1.017 209 A HN 0.798 nan 8.150 nan 0.000 0.496 210 Q N 1.169 120.949 119.800 -0.034 0.000 2.171 210 Q HA 0.209 4.550 4.340 0.003 0.000 0.250 210 Q C 0.609 176.643 176.000 0.057 0.000 0.791 210 Q CA 0.958 56.765 55.803 0.007 0.000 0.950 210 Q CB 1.263 29.974 28.738 -0.045 0.000 1.151 210 Q HN 0.912 nan 8.270 nan 0.000 0.480 211 G N 0.261 109.119 108.800 0.097 0.000 2.694 211 G HA2 0.732 4.694 3.960 0.003 0.000 0.290 211 G HA3 0.732 4.694 3.960 0.003 0.000 0.290 211 G C -1.389 173.685 174.900 0.290 0.000 1.386 211 G CA -0.518 44.718 45.100 0.226 0.000 0.872 211 G HN -0.006 nan 8.290 nan 0.000 0.475 212 I N 0.747 121.481 120.570 0.274 0.000 2.466 212 I HA 0.239 4.411 4.170 0.003 0.000 0.289 212 I C -0.041 175.970 176.117 -0.177 0.000 1.026 212 I CA -1.014 60.360 61.300 0.124 0.000 1.078 212 I CB 2.325 40.388 38.000 0.105 0.000 1.249 212 I HN 0.140 nan 8.210 nan 0.000 0.429 213 V N 5.214 124.853 119.914 -0.459 0.000 2.509 213 V HA -0.062 4.060 4.120 0.003 0.000 0.297 213 V C 0.969 176.832 176.094 -0.386 0.000 1.014 213 V CA 0.812 62.562 62.300 -0.917 0.000 1.127 213 V CB 0.877 32.350 31.823 -0.584 0.000 0.925 213 V HN 0.975 nan 8.190 nan 0.000 0.480 214 S N 4.163 119.673 115.700 -0.316 0.000 2.694 214 S HA 0.314 4.786 4.470 0.003 0.000 0.225 214 S C 0.015 174.716 174.600 0.169 0.000 1.012 214 S CA 0.599 58.825 58.200 0.043 0.000 0.896 214 S CB 0.337 63.613 63.200 0.127 0.000 0.838 214 S HN 0.877 nan 8.310 nan 0.000 0.604 215 Y N -2.080 118.125 120.300 -0.157 0.000 2.895 215 Y HA 0.702 5.254 4.550 0.003 0.000 0.339 215 Y C -0.287 175.495 175.900 -0.197 0.000 1.363 215 Y CA -0.559 57.436 58.100 -0.175 0.000 1.085 215 Y CB 0.544 38.889 38.460 -0.193 0.000 1.500 215 Y HN 0.404 nan 8.280 nan 0.000 0.442 216 G N 0.528 109.289 108.800 -0.065 0.000 2.428 216 G HA2 0.431 4.393 3.960 0.003 0.000 0.305 216 G HA3 0.431 4.393 3.960 0.003 0.000 0.305 216 G C -1.894 173.234 174.900 0.381 0.000 1.260 216 G CA -1.583 43.482 45.100 -0.059 0.000 0.853 216 G HN 0.698 nan 8.290 nan 0.000 0.480 217 R N 0.324 121.119 120.500 0.491 0.000 2.490 217 R HA 0.349 4.691 4.340 0.003 0.000 0.280 217 R C 1.783 178.298 176.300 0.358 0.000 1.077 217 R CA 0.438 56.780 56.100 0.403 0.000 1.065 217 R CB 1.162 31.643 30.300 0.301 0.000 1.003 217 R HN 0.615 nan 8.270 nan 0.000 0.470 218 S N 0.582 116.455 115.700 0.288 0.000 2.447 218 S HA -0.140 4.332 4.470 0.003 0.000 0.233 218 S C 1.061 175.842 174.600 0.303 0.000 1.006 218 S CA 1.209 59.584 58.200 0.292 0.000 0.957 218 S CB -0.088 63.221 63.200 0.181 0.000 0.773 218 S HN 0.775 nan 8.310 nan 0.000 0.507 219 D N 0.843 121.352 120.400 0.182 0.000 2.328 219 D HA 0.375 5.017 4.640 0.003 0.000 0.221 219 D C 1.034 177.289 176.300 -0.076 0.000 1.072 219 D CA 0.448 54.487 54.000 0.064 0.000 0.850 219 D CB -0.248 40.574 40.800 0.036 0.000 0.922 219 D HN 0.607 nan 8.370 nan 0.000 0.516 220 A N -0.522 122.257 122.820 -0.068 0.000 2.979 220 A HA -0.303 4.019 4.320 0.003 0.000 0.260 220 A C 0.603 178.107 177.584 -0.134 0.000 1.282 220 A CA 1.304 53.121 52.037 -0.367 0.000 0.971 220 A CB -2.392 15.884 19.000 -1.208 0.000 1.124 220 A HN 0.436 nan 8.150 nan 0.000 0.826 225 P HA 0.543 nan 4.420 nan 0.000 0.278 225 P C -1.243 176.232 177.300 0.292 0.000 1.266 225 P CA -0.224 62.990 63.100 0.190 0.000 0.807 225 P CB 1.108 32.888 31.700 0.133 0.000 1.094 226 A N 0.730 123.672 122.820 0.203 0.000 2.346 226 A HA 0.614 4.935 4.320 0.003 0.000 0.313 226 A C -0.712 176.889 177.584 0.028 0.000 1.140 226 A CA -0.745 51.352 52.037 0.101 0.000 0.826 226 A CB 1.047 20.184 19.000 0.229 0.000 1.332 226 A HN 0.301 nan 8.150 nan 0.000 0.457 227 V N 0.899 120.629 119.914 -0.307 0.000 2.394 227 V HA 0.510 4.632 4.120 0.003 0.000 0.282 227 V C -1.107 175.048 176.094 0.102 0.000 1.031 227 V CA -0.006 62.194 62.300 -0.167 0.000 0.881 227 V CB 0.530 31.901 31.823 -0.754 0.000 0.982 227 V HN 0.622 nan 8.190 nan 0.000 0.451 228 F N 1.301 121.237 119.950 -0.023 0.000 2.532 228 F HA 0.502 5.030 4.527 0.003 0.000 0.321 228 F C 0.750 176.553 175.800 0.005 0.000 1.089 228 F CA -0.756 57.247 58.000 0.005 0.000 0.926 228 F CB 2.013 41.021 39.000 0.013 0.000 1.168 228 F HN 0.339 nan 8.300 nan 0.000 0.459 229 T N 2.699 117.345 114.554 0.153 0.000 2.851 229 T HA 0.164 4.516 4.350 0.003 0.000 0.298 229 T C 0.306 175.099 174.700 0.155 0.000 0.977 229 T CA -0.450 61.709 62.100 0.098 0.000 1.126 229 T CB 0.281 69.151 68.868 0.003 0.000 0.916 229 T HN 0.429 nan 8.240 nan 0.000 0.529 230 R N 4.066 124.650 120.500 0.140 0.000 2.309 230 R HA 0.181 4.523 4.340 0.003 0.000 0.331 230 R C 1.183 177.645 176.300 0.268 0.000 1.116 230 R CA -0.257 55.901 56.100 0.097 0.000 0.970 230 R CB -0.298 29.957 30.300 -0.075 0.000 1.024 230 R HN 0.700 nan 8.270 nan 0.000 0.472 231 I N 2.343 123.060 120.570 0.246 0.000 2.264 231 I HA -0.351 3.821 4.170 0.003 0.000 0.248 231 I C 2.291 178.609 176.117 0.335 0.000 1.111 231 I CA 1.544 63.044 61.300 0.334 0.000 1.382 231 I CB -0.430 37.744 38.000 0.290 0.000 1.060 231 I HN 0.669 nan 8.210 nan 0.000 0.418 232 S N 0.327 116.148 115.700 0.202 0.000 2.374 232 S HA -0.354 4.118 4.470 0.003 0.000 0.227 232 S C 1.988 176.676 174.600 0.147 0.000 1.037 232 S CA 1.862 60.158 58.200 0.160 0.000 1.024 232 S CB -0.955 62.291 63.200 0.076 0.000 0.861 232 S HN 0.592 nan 8.310 nan 0.000 0.456 233 H N 0.668 119.738 119.070 -0.001 0.000 2.489 233 H HA -0.044 4.514 4.556 0.002 0.000 0.295 233 H C 0.694 175.811 175.328 -0.352 0.000 1.082 233 H CA 1.666 57.584 56.048 -0.216 0.000 1.295 233 H CB -0.297 29.208 29.762 -0.429 0.000 1.380 233 H HN 0.645 nan 8.280 nan 0.000 0.548 234 Y N -0.348 120.029 120.300 0.129 0.000 2.555 234 Y HA 0.126 4.678 4.550 0.003 0.000 0.259 234 Y C 2.219 178.252 175.900 0.222 0.000 1.179 234 Y CA -0.071 58.136 58.100 0.178 0.000 1.230 234 Y CB 0.056 38.681 38.460 0.276 0.000 1.146 234 Y HN 0.289 nan 8.280 nan 0.000 0.526 235 Q N 1.505 121.463 119.800 0.263 0.000 2.030 235 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 235 Q C -0.884 175.243 176.000 0.210 0.000 0.986 235 Q CA 2.035 58.019 55.803 0.302 0.000 0.843 235 Q CB -0.846 28.061 28.738 0.280 0.000 0.904 235 Q HN 0.296 nan 8.270 nan 0.000 0.420 236 P HA -0.192 nan 4.420 nan 0.000 0.215 236 P C 0.618 177.977 177.300 0.098 0.000 1.157 236 P CA 1.547 64.701 63.100 0.090 0.000 0.874 236 P CB -0.551 31.180 31.700 0.051 0.000 0.790 237 W N 0.430 121.721 121.300 -0.015 0.000 2.335 237 W HA -0.165 4.497 4.660 0.003 0.000 0.311 237 W C 1.991 178.435 176.519 -0.125 0.000 1.213 237 W CA 1.427 58.745 57.345 -0.044 0.000 1.274 237 W CB -0.964 28.533 29.460 0.061 0.000 1.148 237 W HN -0.189 nan 8.180 nan 0.000 0.498 238 I N 0.956 121.416 120.570 -0.184 0.000 2.179 238 I HA -0.391 3.781 4.170 0.003 0.000 0.242 238 I C 2.308 178.078 176.117 -0.578 0.000 1.088 238 I CA 1.644 62.575 61.300 -0.614 0.000 1.357 238 I CB -0.875 36.735 38.000 -0.649 0.000 1.051 238 I HN 0.052 nan 8.210 nan 0.000 0.409 239 N N 0.663 119.216 118.700 -0.245 0.000 2.149 239 N HA -0.209 4.532 4.740 0.003 0.000 0.188 239 N C 1.865 177.226 175.510 -0.248 0.000 1.019 239 N CA 1.336 54.303 53.050 -0.139 0.000 0.857 239 N CB -0.246 38.257 38.487 0.026 0.000 0.997 239 N HN 0.513 nan 8.380 nan 0.000 0.426 240 Q N 0.289 119.922 119.800 -0.277 0.000 2.020 240 Q HA -0.075 4.267 4.340 0.003 0.000 0.202 240 Q C 2.053 177.809 176.000 -0.407 0.000 0.982 240 Q CA 0.919 56.557 55.803 -0.275 0.000 0.838 240 Q CB -0.005 28.596 28.738 -0.228 0.000 0.899 240 Q HN 0.301 nan 8.270 nan 0.000 0.423 241 I N 0.867 121.036 120.570 -0.667 0.000 2.163 241 I HA -0.270 3.902 4.170 0.003 0.000 0.243 241 I C 2.307 177.966 176.117 -0.763 0.000 1.085 241 I CA 1.498 62.290 61.300 -0.846 0.000 1.347 241 I CB -1.187 36.039 38.000 -1.291 0.000 1.044 241 I HN 0.289 nan 8.210 nan 0.000 0.408 242 L N -0.223 120.538 121.223 -0.770 0.000 2.083 242 L HA -0.233 4.108 4.340 0.003 0.000 0.209 242 L C 2.665 179.342 176.870 -0.322 0.000 1.083 242 L CA 1.287 55.734 54.840 -0.655 0.000 0.752 242 L CB -0.687 41.060 42.059 -0.520 0.000 0.899 242 L HN 0.347 nan 8.230 nan 0.000 0.433 243 Q N -0.131 119.516 119.800 -0.255 0.000 2.084 243 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 243 Q C 2.239 178.170 176.000 -0.116 0.000 0.978 243 Q CA 1.750 57.466 55.803 -0.146 0.000 0.844 243 Q CB -0.110 28.554 28.738 -0.123 0.000 0.898 243 Q HN 0.562 nan 8.270 nan 0.000 0.426 244 A N 0.388 123.119 122.820 -0.149 0.000 2.206 244 A HA 0.001 4.323 4.320 0.003 0.000 0.211 244 A C 0.587 178.150 177.584 -0.035 0.000 1.158 244 A CA 0.282 52.267 52.037 -0.086 0.000 0.761 244 A CB 0.067 19.012 19.000 -0.091 0.000 0.801 244 A HN 0.248 nan 8.150 nan 0.000 0.473 245 N N 0.000 118.677 118.700 -0.038 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.111 53.050 0.102 0.000 0.885 245 N CB 0.000 38.642 38.487 0.258 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667