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 1znp_1_D DATA FIRST_RESID 6 DATA SEQUENCE SAQAIIRELG LEPHPEGGFY HQTFRDKAGG ERGHSTAIYY LLEKGVRSHW DATA SEQUENCE HRVTDAVEVW HYYAGAPIAL HLSQDGREVQ TFTLGPAILE GERPQVIVPA DATA SEQUENCE NCWQSAESLG DFTLVGCTVS PGFAFSSFVX AEPGWSP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.309 174.600 -0.486 0.000 1.055 6 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 6 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 7 A N 1.384 123.917 122.820 -0.477 0.000 1.903 7 A HA -0.187 4.133 4.320 0.000 0.000 0.219 7 A C 2.007 179.356 177.584 -0.390 0.000 1.191 7 A CA 2.539 54.283 52.037 -0.489 0.000 0.638 7 A CB -1.330 17.553 19.000 -0.196 0.000 0.823 7 A HN 0.887 nan 8.150 nan 0.000 0.451 8 Q N -0.269 119.364 119.800 -0.279 0.000 2.061 8 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 8 Q C 2.334 178.186 176.000 -0.247 0.000 0.984 8 Q CA 1.997 57.649 55.803 -0.252 0.000 0.846 8 Q CB -0.630 28.011 28.738 -0.162 0.000 0.902 8 Q HN 0.667 nan 8.270 nan 0.000 0.421 9 A N 0.239 122.923 122.820 -0.227 0.000 1.972 9 A HA -0.134 4.186 4.320 0.000 0.000 0.219 9 A C 2.078 179.518 177.584 -0.240 0.000 1.169 9 A CA 1.119 53.035 52.037 -0.202 0.000 0.635 9 A CB -0.632 18.267 19.000 -0.169 0.000 0.810 9 A HN 0.354 nan 8.150 nan 0.000 0.446 10 I N -0.426 119.953 120.570 -0.318 0.000 2.202 10 I HA -0.227 3.943 4.170 0.000 0.000 0.242 10 I C 2.261 178.203 176.117 -0.292 0.000 1.091 10 I CA 1.207 62.309 61.300 -0.331 0.000 1.368 10 I CB -0.317 37.421 38.000 -0.436 0.000 1.058 10 I HN 0.284 nan 8.210 nan 0.000 0.410 11 I N 0.294 120.671 120.570 -0.321 0.000 2.226 11 I HA -0.300 3.870 4.170 0.000 0.000 0.245 11 I C 2.749 178.727 176.117 -0.230 0.000 1.100 11 I CA 1.239 62.355 61.300 -0.308 0.000 1.374 11 I CB -0.339 37.371 38.000 -0.484 0.000 1.057 11 I HN 0.165 nan 8.210 nan 0.000 0.413 12 R N 1.069 121.438 120.500 -0.217 0.000 2.066 12 R HA -0.204 4.136 4.340 0.000 0.000 0.232 12 R C 2.182 178.386 176.300 -0.160 0.000 1.131 12 R CA 1.586 57.587 56.100 -0.166 0.000 0.955 12 R CB -0.333 29.879 30.300 -0.146 0.000 0.851 12 R HN 0.216 nan 8.270 nan 0.000 0.432 13 E N -0.085 120.010 120.200 -0.175 0.000 2.153 13 E HA -0.085 4.265 4.350 0.000 0.000 0.194 13 E C 1.151 177.639 176.600 -0.186 0.000 0.988 13 E CA 1.237 57.537 56.400 -0.167 0.000 0.811 13 E CB 0.009 29.604 29.700 -0.174 0.000 0.746 13 E HN 0.406 nan 8.360 nan 0.000 0.466 14 L N -1.184 119.908 121.223 -0.220 0.000 2.667 14 L HA 0.346 4.686 4.340 0.000 0.000 0.232 14 L C 1.216 177.935 176.870 -0.252 0.000 1.138 14 L CA 0.153 54.852 54.840 -0.236 0.000 0.921 14 L CB 0.096 41.965 42.059 -0.316 0.000 1.180 14 L HN 0.328 nan 8.230 nan 0.000 0.487 15 G N 0.920 109.583 108.800 -0.228 0.000 2.225 15 G HA2 -0.269 3.691 3.960 0.000 0.000 0.267 15 G HA3 -0.269 3.691 3.960 0.000 0.000 0.267 15 G C 0.098 174.874 174.900 -0.206 0.000 1.024 15 G CA -0.170 44.781 45.100 -0.249 0.000 0.784 15 G HN 0.117 nan 8.290 nan 0.000 0.507 16 L N 0.107 121.268 121.223 -0.104 0.000 2.467 16 L HA 0.491 4.831 4.340 0.000 0.000 0.270 16 L C 0.733 177.673 176.870 0.116 0.000 1.205 16 L CA 0.163 55.027 54.840 0.041 0.000 0.828 16 L CB 0.532 42.641 42.059 0.084 0.000 1.101 16 L HN 0.299 nan 8.230 nan 0.000 0.479 17 E N 2.363 122.688 120.200 0.209 0.000 2.393 17 E HA 0.451 4.801 4.350 0.000 0.000 0.273 17 E C -2.580 174.246 176.600 0.376 0.000 0.918 17 E CA -1.911 54.644 56.400 0.259 0.000 0.773 17 E CB 1.714 31.472 29.700 0.098 0.000 1.275 17 E HN 0.275 nan 8.360 nan 0.000 0.451 18 P HA 0.019 nan 4.420 nan 0.000 0.271 18 P C -0.393 177.004 177.300 0.163 0.000 1.216 18 P CA 0.208 63.264 63.100 -0.074 0.000 0.771 18 P CB 0.661 32.248 31.700 -0.188 0.000 0.864 19 H N 4.745 123.852 119.070 0.063 0.000 2.472 19 H HA 0.229 4.785 4.556 0.000 0.000 0.335 19 H C -1.645 173.637 175.328 -0.077 0.000 1.136 19 H CA -2.007 54.054 56.048 0.023 0.000 1.264 19 H CB 1.349 31.060 29.762 -0.084 0.000 1.486 19 H HN 0.156 nan 8.280 nan 0.000 0.517 20 P HA -0.177 nan 4.420 nan 0.000 0.216 20 P C 0.886 178.256 177.300 0.116 0.000 1.150 20 P CA 1.721 64.825 63.100 0.006 0.000 0.843 20 P CB 0.145 31.806 31.700 -0.064 0.000 0.787 21 E N -0.866 119.491 120.200 0.262 0.000 2.502 21 E HA 0.229 4.579 4.350 0.000 0.000 0.194 21 E C 0.772 177.134 176.600 -0.397 0.000 1.062 21 E CA 0.391 56.732 56.400 -0.099 0.000 0.867 21 E CB -0.331 29.278 29.700 -0.151 0.000 0.888 21 E HN 0.117 nan 8.360 nan 0.000 0.510 22 G N -0.339 108.361 108.800 -0.166 0.000 2.497 22 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 22 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 22 G C 0.274 175.162 174.900 -0.020 0.000 1.288 22 G CA -0.526 44.491 45.100 -0.139 0.000 0.899 22 G HN 0.921 nan 8.290 nan 0.000 0.608 23 G N -1.501 107.223 108.800 -0.126 0.000 2.796 23 G HA2 0.319 4.279 3.960 0.000 0.000 0.226 23 G HA3 0.319 4.279 3.960 0.000 0.000 0.226 23 G C -0.340 174.417 174.900 -0.239 0.000 1.381 23 G CA 0.331 45.336 45.100 -0.158 0.000 0.867 23 G HN 1.768 nan 8.290 nan 0.000 0.552 24 F N -0.127 119.857 119.950 0.057 0.000 2.556 24 F HA 0.858 5.386 4.527 0.000 0.000 0.327 24 F C 0.522 176.561 175.800 0.398 0.000 1.059 24 F CA -0.041 58.094 58.000 0.226 0.000 0.953 24 F CB 2.041 41.102 39.000 0.102 0.000 1.227 24 F HN 0.909 nan 8.300 nan 0.000 0.478 25 Y N -0.615 119.938 120.300 0.421 0.000 2.725 25 Y HA 0.735 5.285 4.550 0.000 0.000 0.333 25 Y C -2.049 174.067 175.900 0.360 0.000 1.242 25 Y CA -1.282 57.056 58.100 0.397 0.000 1.059 25 Y CB 1.867 40.581 38.460 0.423 0.000 1.306 25 Y HN 0.711 nan 8.280 nan 0.000 0.454 26 H N 0.786 119.777 119.070 -0.132 0.000 3.087 26 H HA 0.266 4.822 4.556 0.000 0.000 0.348 26 H C -1.852 173.415 175.328 -0.102 0.000 1.092 26 H CA -0.561 55.319 56.048 -0.279 0.000 1.285 26 H CB 2.072 31.823 29.762 -0.018 0.000 1.875 26 H HN 0.881 nan 8.280 nan 0.000 0.512 27 Q N 2.975 122.360 119.800 -0.690 0.000 2.288 27 Q HA 0.219 4.559 4.340 0.000 0.000 0.258 27 Q C 0.278 175.893 176.000 -0.641 0.000 0.957 27 Q CA 0.487 56.026 55.803 -0.441 0.000 0.919 27 Q CB 0.886 29.470 28.738 -0.257 0.000 1.185 27 Q HN 0.899 nan 8.270 nan 0.000 0.408 28 T N 1.634 115.996 114.554 -0.320 0.000 3.037 28 T HA 0.192 4.542 4.350 0.000 0.000 0.252 28 T C -0.086 174.633 174.700 0.032 0.000 1.073 28 T CA -0.092 61.910 62.100 -0.162 0.000 1.091 28 T CB 0.229 68.982 68.868 -0.191 0.000 0.935 28 T HN 0.426 nan 8.240 nan 0.000 0.488 29 F N 0.877 120.723 119.950 -0.173 0.000 2.650 29 F HA 0.649 5.176 4.527 0.000 0.000 0.310 29 F C -1.499 174.252 175.800 -0.081 0.000 1.112 29 F CA -1.456 56.479 58.000 -0.109 0.000 0.986 29 F CB 1.734 40.674 39.000 -0.100 0.000 1.285 29 F HN -0.053 nan 8.300 nan 0.000 0.440 30 R N 4.605 124.543 120.500 -0.937 0.000 2.575 30 R HA 0.196 4.536 4.340 0.000 0.000 0.292 30 R C -1.467 174.202 176.300 -1.051 0.000 1.246 30 R CA -0.613 54.986 56.100 -0.835 0.000 0.973 30 R CB 0.816 30.900 30.300 -0.360 0.000 1.187 30 R HN 0.762 nan 8.270 nan 0.000 0.478 31 D N 3.431 123.088 120.400 -1.238 0.000 2.581 31 D HA -0.071 4.569 4.640 0.000 0.000 0.238 31 D C 0.378 176.533 176.300 -0.242 0.000 1.145 31 D CA 0.496 54.179 54.000 -0.529 0.000 0.866 31 D CB 1.082 41.849 40.800 -0.055 0.000 1.151 31 D HN 0.407 nan 8.370 nan 0.000 0.500 32 K N 1.978 122.313 120.400 -0.108 0.000 2.504 32 K HA 0.067 4.387 4.320 0.000 0.000 0.195 32 K C 0.358 176.924 176.600 -0.056 0.000 1.036 32 K CA 0.109 56.353 56.287 -0.073 0.000 0.984 32 K CB 0.056 32.544 32.500 -0.020 0.000 0.788 32 K HN 0.384 nan 8.250 nan 0.000 0.488 33 A N -0.096 122.711 122.820 -0.022 0.000 2.325 33 A HA 0.630 4.950 4.320 0.000 0.000 0.333 33 A C 0.322 177.639 177.584 -0.445 0.000 1.155 33 A CA 0.002 52.014 52.037 -0.042 0.000 0.814 33 A CB 0.885 19.993 19.000 0.179 0.000 1.206 33 A HN 0.269 nan 8.150 nan 0.000 0.482 34 G N 0.492 108.946 108.800 -0.577 0.000 2.643 34 G HA2 0.492 4.452 3.960 0.000 0.000 0.280 34 G HA3 0.492 4.452 3.960 0.000 0.000 0.280 34 G C 1.244 175.870 174.900 -0.457 0.000 1.120 34 G CA 0.522 45.062 45.100 -0.934 0.000 1.165 34 G HN 3.096 nan 8.290 nan 0.000 0.540 35 G N -0.318 108.338 108.800 -0.241 0.000 2.781 35 G HA2 0.199 4.159 3.960 0.000 0.000 0.683 35 G HA3 0.199 4.159 3.960 0.000 0.000 0.683 35 G C 0.430 175.250 174.900 -0.134 0.000 1.390 35 G CA 0.604 45.612 45.100 -0.153 0.000 0.850 35 G HN 1.415 nan 8.290 nan 0.000 0.557 36 E N -0.173 119.970 120.200 -0.094 0.000 2.106 36 E HA -0.054 4.296 4.350 0.000 0.000 0.192 36 E C 2.504 179.051 176.600 -0.088 0.000 0.984 36 E CA 1.761 58.113 56.400 -0.079 0.000 0.806 36 E CB -0.102 29.564 29.700 -0.056 0.000 0.750 36 E HN 0.507 nan 8.360 nan 0.000 0.458 37 R N -0.359 120.087 120.500 -0.089 0.000 2.189 37 R HA 0.016 4.356 4.340 0.000 0.000 0.223 37 R C 0.226 176.459 176.300 -0.112 0.000 1.092 37 R CA 0.881 56.929 56.100 -0.086 0.000 0.989 37 R CB -0.282 29.971 30.300 -0.078 0.000 0.876 37 R HN 0.256 nan 8.270 nan 0.000 0.457 38 G N -1.047 107.664 108.800 -0.148 0.000 2.712 38 G HA2 -0.248 3.712 3.960 0.000 0.000 0.686 38 G HA3 -0.248 3.712 3.960 0.000 0.000 0.686 38 G C -0.210 174.606 174.900 -0.140 0.000 1.321 38 G CA 0.022 45.010 45.100 -0.187 0.000 0.813 38 G HN 0.524 nan 8.290 nan 0.000 0.599 39 H N 0.509 119.551 119.070 -0.047 0.000 2.387 39 H HA 0.237 4.793 4.556 0.000 0.000 0.299 39 H C 1.936 177.265 175.328 0.001 0.000 1.099 39 H CA 2.464 58.508 56.048 -0.008 0.000 1.315 39 H CB 0.164 29.942 29.762 0.025 0.000 1.380 39 H HN 1.169 nan 8.280 nan 0.000 0.513 40 S N -1.128 114.628 115.700 0.093 0.000 2.636 40 S HA 0.413 4.883 4.470 0.000 0.000 0.266 40 S C -0.771 173.802 174.600 -0.045 0.000 1.147 40 S CA -0.445 57.797 58.200 0.070 0.000 0.815 40 S CB 2.051 65.346 63.200 0.158 0.000 1.119 40 S HN 0.237 nan 8.310 nan 0.000 0.470 41 T N -1.354 113.207 114.554 0.012 0.000 2.896 41 T HA 0.912 5.263 4.350 0.000 0.000 0.297 41 T C -0.447 174.290 174.700 0.061 0.000 1.108 41 T CA -0.493 61.581 62.100 -0.043 0.000 1.004 41 T CB 1.314 70.147 68.868 -0.059 0.000 1.159 41 T HN 1.846 nan 8.240 nan 0.000 0.499 42 A N 1.233 124.094 122.820 0.069 0.000 2.401 42 A HA 0.921 5.241 4.320 0.000 0.000 0.310 42 A C -1.144 176.378 177.584 -0.104 0.000 1.075 42 A CA -0.919 51.127 52.037 0.016 0.000 0.746 42 A CB 1.076 20.122 19.000 0.076 0.000 1.277 42 A HN 0.944 nan 8.150 nan 0.000 0.425 43 I N 0.286 120.769 120.570 -0.145 0.000 2.775 43 I HA 0.302 4.473 4.170 0.000 0.000 0.295 43 I C -1.605 174.498 176.117 -0.024 0.000 1.287 43 I CA -0.237 60.993 61.300 -0.116 0.000 1.029 43 I CB 2.298 40.228 38.000 -0.116 0.000 1.282 43 I HN 0.743 nan 8.210 nan 0.000 0.426 44 Y N 4.868 125.265 120.300 0.162 0.000 2.320 44 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 44 Y C -0.922 175.161 175.900 0.304 0.000 1.055 44 Y CA -0.401 57.841 58.100 0.236 0.000 1.143 44 Y CB 1.371 39.951 38.460 0.200 0.000 1.193 44 Y HN 0.395 nan 8.280 nan 0.000 0.477 45 Y N 4.717 125.179 120.300 0.271 0.000 2.442 45 Y HA 0.586 5.136 4.550 0.000 0.000 0.344 45 Y C -1.863 174.159 175.900 0.203 0.000 0.976 45 Y CA -1.804 56.396 58.100 0.167 0.000 1.040 45 Y CB 1.468 39.886 38.460 -0.071 0.000 1.228 45 Y HN 0.588 nan 8.280 nan 0.000 0.451 46 L N 6.920 128.034 121.223 -0.183 0.000 2.385 46 L HA 0.669 5.009 4.340 0.000 0.000 0.273 46 L C -2.005 174.730 176.870 -0.225 0.000 0.990 46 L CA -0.601 54.171 54.840 -0.114 0.000 0.821 46 L CB 1.390 43.467 42.059 0.030 0.000 1.279 46 L HN 0.697 nan 8.230 nan 0.000 0.412 47 L N 4.926 126.094 121.223 -0.091 0.000 2.325 47 L HA 0.505 4.845 4.340 0.000 0.000 0.281 47 L C -0.234 176.714 176.870 0.130 0.000 1.004 47 L CA -0.514 54.315 54.840 -0.017 0.000 0.823 47 L CB 1.883 43.936 42.059 -0.010 0.000 1.236 47 L HN 0.663 nan 8.230 nan 0.000 0.415 48 E N 2.509 122.809 120.200 0.166 0.000 2.312 48 E HA 0.170 4.520 4.350 0.000 0.000 0.259 48 E C -0.411 176.275 176.600 0.143 0.000 1.122 48 E CA -0.858 55.653 56.400 0.184 0.000 0.922 48 E CB 1.296 31.114 29.700 0.198 0.000 1.109 48 E HN 0.328 nan 8.360 nan 0.000 0.442 49 K N 0.428 120.908 120.400 0.133 0.000 2.511 49 K HA -0.055 4.265 4.320 0.000 0.000 0.280 49 K C 0.699 177.353 176.600 0.090 0.000 1.008 49 K CA 1.108 57.453 56.287 0.096 0.000 1.050 49 K CB -0.103 32.448 32.500 0.085 0.000 0.889 49 K HN 0.715 nan 8.250 nan 0.000 0.484 50 G N 2.750 111.597 108.800 0.078 0.000 4.890 50 G HA2 -0.319 3.641 3.960 0.000 0.000 0.221 50 G HA3 -0.319 3.641 3.960 0.000 0.000 0.221 50 G C 0.126 175.078 174.900 0.087 0.000 1.472 50 G CA -0.055 45.090 45.100 0.076 0.000 0.962 50 G HN 0.836 nan 8.290 nan 0.000 0.671 51 V N 3.983 123.956 119.914 0.098 0.000 2.625 51 V HA 0.454 4.574 4.120 0.000 0.000 0.305 51 V C 0.647 176.804 176.094 0.106 0.000 1.055 51 V CA 1.402 63.765 62.300 0.106 0.000 1.209 51 V CB 0.080 31.964 31.823 0.102 0.000 0.877 51 V HN 1.139 nan 8.190 nan 0.000 0.489 52 R N 4.617 125.191 120.500 0.123 0.000 2.534 52 R HA 0.646 4.986 4.340 0.000 0.000 0.301 52 R C -0.131 176.264 176.300 0.157 0.000 0.961 52 R CA -0.041 56.133 56.100 0.123 0.000 0.871 52 R CB 0.992 31.352 30.300 0.099 0.000 1.170 52 R HN 0.788 nan 8.270 nan 0.000 0.446 53 S N 1.577 117.371 115.700 0.156 0.000 2.558 53 S HA 0.033 4.503 4.470 0.000 0.000 0.288 53 S C -0.161 174.566 174.600 0.212 0.000 1.318 53 S CA -0.507 57.788 58.200 0.158 0.000 1.056 53 S CB -0.245 63.124 63.200 0.283 0.000 0.853 53 S HN 0.710 nan 8.310 nan 0.000 0.505 54 H N 0.493 119.681 119.070 0.198 0.000 2.707 54 H HA 0.135 4.691 4.556 0.000 0.000 0.359 54 H C -0.331 175.232 175.328 0.393 0.000 1.113 54 H CA -0.808 55.384 56.048 0.240 0.000 1.422 54 H CB 0.403 30.323 29.762 0.263 0.000 1.443 54 H HN 0.660 nan 8.280 nan 0.000 0.591 55 W N 3.838 125.440 121.300 0.504 0.000 2.293 55 W HA -0.017 4.643 4.660 0.000 0.000 0.342 55 W C 0.901 177.813 176.519 0.654 0.000 1.274 55 W CA 0.882 58.537 57.345 0.517 0.000 1.290 55 W CB 0.152 29.856 29.460 0.406 0.000 1.176 55 W HN 0.669 nan 8.180 nan 0.000 0.570 56 H N 0.061 119.630 119.070 0.831 0.000 2.863 56 H HA 0.674 5.230 4.556 0.000 0.000 0.274 56 H C -1.045 174.538 175.328 0.425 0.000 1.457 56 H CA -1.499 54.900 56.048 0.584 0.000 1.151 56 H CB 1.176 31.129 29.762 0.319 0.000 1.844 56 H HN 0.601 nan 8.280 nan 0.000 0.562 57 R N 0.027 120.558 120.500 0.050 0.000 2.690 57 R HA 0.564 4.904 4.340 0.000 0.000 0.269 57 R C -1.969 174.334 176.300 0.006 0.000 1.037 57 R CA -1.024 55.002 56.100 -0.123 0.000 0.877 57 R CB 1.664 31.641 30.300 -0.537 0.000 1.255 57 R HN 0.240 nan 8.270 nan 0.000 0.467 58 V N 2.428 122.360 119.914 0.029 0.000 2.304 58 V HA 0.111 4.232 4.120 0.000 0.000 0.269 58 V C 1.726 177.770 176.094 -0.083 0.000 1.036 58 V CA 0.091 62.407 62.300 0.026 0.000 0.840 58 V CB 0.692 32.569 31.823 0.090 0.000 1.036 58 V HN 1.082 nan 8.190 nan 0.000 0.466 59 T N 0.974 115.451 114.554 -0.127 0.000 2.685 59 T HA -0.232 4.118 4.350 0.000 0.000 0.268 59 T C 0.861 175.497 174.700 -0.107 0.000 1.034 59 T CA 2.017 64.031 62.100 -0.143 0.000 1.149 59 T CB -0.219 68.569 68.868 -0.133 0.000 0.860 59 T HN 0.725 nan 8.240 nan 0.000 0.449 60 D N 0.780 121.123 120.400 -0.094 0.000 2.623 60 D HA 0.608 5.248 4.640 0.000 0.000 0.252 60 D C -0.118 176.151 176.300 -0.052 0.000 1.294 60 D CA -0.334 53.624 54.000 -0.071 0.000 0.824 60 D CB 0.046 40.803 40.800 -0.071 0.000 1.070 60 D HN 0.715 nan 8.370 nan 0.000 0.487 61 A N -0.405 122.391 122.820 -0.040 0.000 2.594 61 A HA 0.598 4.918 4.320 0.000 0.000 0.295 61 A C -1.109 176.486 177.584 0.020 0.000 1.071 61 A CA -0.787 51.246 52.037 -0.007 0.000 0.685 61 A CB 1.649 20.646 19.000 -0.005 0.000 1.285 61 A HN 0.023 nan 8.150 nan 0.000 0.405 62 V N 1.562 121.494 119.914 0.030 0.000 2.530 62 V HA 0.366 4.486 4.120 0.000 0.000 0.282 62 V C 0.393 176.524 176.094 0.062 0.000 1.048 62 V CA 0.022 62.345 62.300 0.040 0.000 0.997 62 V CB 1.209 33.050 31.823 0.030 0.000 0.987 62 V HN 0.892 nan 8.190 nan 0.000 0.477 63 E N 4.059 124.307 120.200 0.081 0.000 2.176 63 E HA 0.552 4.902 4.350 0.000 0.000 0.267 63 E C -1.534 175.124 176.600 0.096 0.000 0.893 63 E CA -0.563 55.888 56.400 0.084 0.000 0.761 63 E CB 1.891 31.661 29.700 0.117 0.000 1.133 63 E HN 0.477 nan 8.360 nan 0.000 0.409 64 V N 4.877 124.809 119.914 0.029 0.000 2.394 64 V HA 0.318 4.438 4.120 0.000 0.000 0.282 64 V C -0.755 175.240 176.094 -0.165 0.000 1.031 64 V CA -0.673 61.600 62.300 -0.044 0.000 0.881 64 V CB 0.577 32.361 31.823 -0.066 0.000 0.982 64 V HN 0.666 nan 8.190 nan 0.000 0.451 65 W N 3.272 124.355 121.300 -0.361 0.000 2.390 65 W HA 0.619 5.279 4.660 0.000 0.000 0.312 65 W C -0.043 176.193 176.519 -0.472 0.000 1.123 65 W CA -0.190 56.986 57.345 -0.281 0.000 1.202 65 W CB 0.825 30.195 29.460 -0.151 0.000 1.251 65 W HN 0.578 nan 8.180 nan 0.000 0.511 66 H N 1.910 120.988 119.070 0.013 0.000 2.727 66 H HA 0.172 4.728 4.556 0.000 0.000 0.330 66 H C -1.025 174.102 175.328 -0.335 0.000 0.986 66 H CA -1.080 54.889 56.048 -0.132 0.000 1.251 66 H CB 0.724 30.360 29.762 -0.210 0.000 1.493 66 H HN 0.412 nan 8.280 nan 0.000 0.515 67 Y N 3.088 123.348 120.300 -0.067 0.000 2.425 67 Y HA 0.025 4.575 4.550 0.000 0.000 0.331 67 Y C -0.525 175.370 175.900 -0.009 0.000 1.157 67 Y CA 0.416 58.493 58.100 -0.039 0.000 1.372 67 Y CB 0.338 38.829 38.460 0.052 0.000 1.253 67 Y HN 0.667 nan 8.280 nan 0.000 0.536 68 Y N 3.259 123.106 120.300 -0.755 0.000 2.769 68 Y HA 0.622 5.172 4.550 0.000 0.000 0.266 68 Y C 0.607 176.043 175.900 -0.773 0.000 1.091 68 Y CA 0.087 57.878 58.100 -0.515 0.000 1.272 68 Y CB -0.136 38.234 38.460 -0.149 0.000 1.469 68 Y HN 0.652 nan 8.280 nan 0.000 0.475 69 A N -0.957 121.484 122.820 -0.631 0.000 2.581 69 A HA 0.690 5.010 4.320 0.000 0.000 0.290 69 A C 0.197 177.806 177.584 0.043 0.000 1.119 69 A CA -0.235 51.683 52.037 -0.198 0.000 0.670 69 A CB 0.602 19.657 19.000 0.092 0.000 1.280 69 A HN 0.903 nan 8.150 nan 0.000 0.425 70 G N -1.299 107.575 108.800 0.123 0.000 2.681 70 G HA2 0.445 4.405 3.960 0.000 0.000 0.220 70 G HA3 0.445 4.405 3.960 0.000 0.000 0.220 70 G C 0.515 175.392 174.900 -0.038 0.000 1.353 70 G CA 0.178 45.102 45.100 -0.293 0.000 0.872 70 G HN 2.470 nan 8.290 nan 0.000 0.557 71 A N 0.711 123.405 122.820 -0.211 0.000 2.386 71 A HA 0.727 5.047 4.320 0.000 0.000 0.246 71 A C -1.386 176.221 177.584 0.038 0.000 1.089 71 A CA 0.134 52.124 52.037 -0.079 0.000 0.790 71 A CB -0.236 18.690 19.000 -0.123 0.000 1.042 71 A HN 0.718 nan 8.150 nan 0.000 0.497 72 P HA 0.358 nan 4.420 nan 0.000 0.273 72 P C -0.656 176.648 177.300 0.005 0.000 1.250 72 P CA -0.024 63.039 63.100 -0.062 0.000 0.793 72 P CB 0.472 32.100 31.700 -0.120 0.000 1.011 73 I N -0.102 120.472 120.570 0.006 0.000 2.646 73 I HA 0.510 4.680 4.170 0.000 0.000 0.299 73 I C -0.436 175.621 176.117 -0.101 0.000 1.036 73 I CA -1.059 60.235 61.300 -0.010 0.000 1.074 73 I CB 1.932 39.960 38.000 0.047 0.000 1.258 73 I HN 0.255 nan 8.210 nan 0.000 0.430 74 A N 6.772 129.501 122.820 -0.152 0.000 2.280 74 A HA 0.536 4.856 4.320 0.000 0.000 0.320 74 A C -0.996 176.251 177.584 -0.561 0.000 1.366 74 A CA -0.333 51.527 52.037 -0.295 0.000 0.938 74 A CB 0.342 19.218 19.000 -0.207 0.000 1.157 74 A HN 0.496 nan 8.150 nan 0.000 0.536 75 L N 4.838 125.752 121.223 -0.516 0.000 2.262 75 L HA 0.392 4.732 4.340 0.000 0.000 0.288 75 L C -0.596 176.004 176.870 -0.450 0.000 1.035 75 L CA -0.115 54.386 54.840 -0.565 0.000 0.820 75 L CB 0.255 41.971 42.059 -0.570 0.000 1.204 75 L HN 0.644 nan 8.230 nan 0.000 0.424 76 H N 6.575 125.565 119.070 -0.132 0.000 2.517 76 H HA 0.470 5.026 4.556 0.000 0.000 0.317 76 H C -0.582 174.835 175.328 0.148 0.000 1.080 76 H CA -0.407 55.651 56.048 0.017 0.000 1.301 76 H CB 1.256 30.987 29.762 -0.053 0.000 1.425 76 H HN 0.550 nan 8.280 nan 0.000 0.471 77 L N 1.248 122.713 121.223 0.404 0.000 2.301 77 L HA 0.505 4.845 4.340 0.000 0.000 0.264 77 L C 0.190 177.331 176.870 0.452 0.000 1.016 77 L CA -0.758 54.334 54.840 0.421 0.000 0.821 77 L CB 2.169 44.415 42.059 0.311 0.000 1.346 77 L HN 0.463 nan 8.230 nan 0.000 0.429 78 S N -0.083 115.877 115.700 0.433 0.000 2.392 78 S HA 0.117 4.587 4.470 0.000 0.000 0.246 78 S C -0.045 174.770 174.600 0.359 0.000 0.999 78 S CA -0.509 57.892 58.200 0.335 0.000 1.059 78 S CB 1.273 64.612 63.200 0.232 0.000 1.194 78 S HN 0.690 nan 8.310 nan 0.000 0.421 79 Q N 3.001 122.942 119.800 0.236 0.000 2.046 79 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 79 Q C 1.175 177.287 176.000 0.186 0.000 0.975 79 Q CA 2.790 58.694 55.803 0.169 0.000 0.836 79 Q CB -0.037 28.770 28.738 0.114 0.000 0.896 79 Q HN 0.812 nan 8.270 nan 0.000 0.428 80 D N -2.150 118.365 120.400 0.192 0.000 2.349 80 D HA 0.161 4.801 4.640 0.000 0.000 0.214 80 D C 0.964 177.430 176.300 0.277 0.000 1.063 80 D CA 0.638 54.750 54.000 0.187 0.000 0.847 80 D CB -0.286 40.583 40.800 0.115 0.000 0.933 80 D HN 0.423 nan 8.370 nan 0.000 0.513 81 G N 1.027 110.057 108.800 0.382 0.000 2.166 81 G HA2 -0.431 3.529 3.960 0.000 0.000 0.260 81 G HA3 -0.431 3.529 3.960 0.000 0.000 0.260 81 G C 1.029 175.977 174.900 0.080 0.000 0.986 81 G CA 0.734 46.029 45.100 0.324 0.000 0.683 81 G HN 0.558 nan 8.290 nan 0.000 0.527 82 R N -0.330 120.202 120.500 0.053 0.000 2.140 82 R HA 0.363 4.703 4.340 0.000 0.000 0.200 82 R C 0.886 177.149 176.300 -0.061 0.000 1.069 82 R CA 0.968 57.058 56.100 -0.017 0.000 1.088 82 R CB 0.198 30.510 30.300 0.020 0.000 1.012 82 R HN 0.341 nan 8.270 nan 0.000 0.500 83 E N -0.076 120.115 120.200 -0.015 0.000 2.235 83 E HA 0.385 4.736 4.350 0.000 0.000 0.265 83 E C -1.847 174.759 176.600 0.009 0.000 0.940 83 E CA -0.779 55.610 56.400 -0.017 0.000 0.819 83 E CB 2.204 31.909 29.700 0.009 0.000 1.206 83 E HN -0.029 nan 8.360 nan 0.000 0.409 84 V N 2.742 122.666 119.914 0.017 0.000 2.686 84 V HA 0.526 4.646 4.120 0.000 0.000 0.306 84 V C -1.882 174.268 176.094 0.093 0.000 1.065 84 V CA -0.427 61.929 62.300 0.093 0.000 0.894 84 V CB 1.794 33.679 31.823 0.103 0.000 1.004 84 V HN 0.737 nan 8.190 nan 0.000 0.424 85 Q N 3.245 123.125 119.800 0.134 0.000 2.337 85 Q HA 0.688 5.028 4.340 0.000 0.000 0.266 85 Q C -0.795 175.221 176.000 0.027 0.000 1.023 85 Q CA -0.355 55.453 55.803 0.009 0.000 0.829 85 Q CB 2.224 30.930 28.738 -0.054 0.000 1.306 85 Q HN 0.727 nan 8.270 nan 0.000 0.449 86 T N 2.561 117.045 114.554 -0.117 0.000 2.791 86 T HA 0.558 4.908 4.350 0.000 0.000 0.288 86 T C -0.933 173.605 174.700 -0.270 0.000 0.999 86 T CA -0.412 61.644 62.100 -0.074 0.000 0.952 86 T CB 0.094 68.992 68.868 0.049 0.000 0.938 86 T HN 0.291 nan 8.240 nan 0.000 0.444 87 F N 1.434 121.309 119.950 -0.125 0.000 2.397 87 F HA 0.410 4.937 4.527 0.000 0.000 0.331 87 F C 1.215 176.918 175.800 -0.163 0.000 1.090 87 F CA -0.867 57.059 58.000 -0.123 0.000 1.065 87 F CB 1.396 40.320 39.000 -0.128 0.000 1.184 87 F HN 0.280 nan 8.300 nan 0.000 0.499 88 T N 4.464 119.041 114.554 0.039 0.000 3.016 88 T HA 0.223 4.573 4.350 0.000 0.000 0.335 88 T C -0.415 174.266 174.700 -0.031 0.000 1.176 88 T CA -0.426 61.654 62.100 -0.033 0.000 0.987 88 T CB -0.019 68.819 68.868 -0.051 0.000 1.073 88 T HN 0.301 nan 8.240 nan 0.000 0.547 89 L N 4.369 125.565 121.223 -0.045 0.000 2.565 89 L HA 0.531 4.872 4.340 0.000 0.000 0.275 89 L C 0.556 177.385 176.870 -0.069 0.000 1.137 89 L CA 0.886 55.714 54.840 -0.020 0.000 0.915 89 L CB -0.723 41.342 42.059 0.010 0.000 1.232 89 L HN 0.704 nan 8.230 nan 0.000 0.473 90 G N 4.554 113.251 108.800 -0.172 0.000 2.600 90 G HA2 0.435 4.395 3.960 0.000 0.000 0.293 90 G HA3 0.435 4.395 3.960 0.000 0.000 0.293 90 G C -2.830 171.792 174.900 -0.463 0.000 1.408 90 G CA -0.249 44.554 45.100 -0.496 0.000 0.782 90 G HN 0.283 nan 8.290 nan 0.000 0.482 91 P HA 0.179 nan 4.420 nan 0.000 0.245 91 P C 0.826 178.057 177.300 -0.116 0.000 1.203 91 P CA 0.578 63.532 63.100 -0.244 0.000 0.792 91 P CB 0.673 32.267 31.700 -0.178 0.000 0.997 92 A N 1.494 124.234 122.820 -0.133 0.000 2.981 92 A HA 0.158 4.478 4.320 0.000 0.000 0.280 92 A C 1.436 178.992 177.584 -0.047 0.000 1.743 92 A CA -0.145 51.849 52.037 -0.072 0.000 1.430 92 A CB -1.164 17.792 19.000 -0.073 0.000 1.085 92 A HN -0.049 nan 8.150 nan 0.000 0.597 93 I N 0.849 121.403 120.570 -0.026 0.000 2.315 93 I HA -0.199 3.971 4.170 0.000 0.000 0.248 93 I C 1.783 177.896 176.117 -0.006 0.000 1.117 93 I CA 1.298 62.593 61.300 -0.009 0.000 1.404 93 I CB -1.141 36.863 38.000 0.008 0.000 1.071 93 I HN 0.574 nan 8.210 nan 0.000 0.419 94 L N 0.378 121.597 121.223 -0.007 0.000 2.650 94 L HA -0.023 4.317 4.340 0.000 0.000 0.235 94 L C 0.715 177.579 176.870 -0.010 0.000 1.149 94 L CA 0.533 55.370 54.840 -0.005 0.000 0.887 94 L CB -0.398 41.659 42.059 -0.002 0.000 1.021 94 L HN 0.174 nan 8.230 nan 0.000 0.441 95 E N -0.756 119.434 120.200 -0.017 0.000 2.876 95 E HA 0.271 4.621 4.350 0.000 0.000 0.208 95 E C 0.990 177.576 176.600 -0.024 0.000 0.981 95 E CA 0.506 56.894 56.400 -0.021 0.000 1.174 95 E CB 1.143 30.827 29.700 -0.027 0.000 1.047 95 E HN 0.234 nan 8.360 nan 0.000 0.477 96 G N 0.503 109.293 108.800 -0.018 0.000 2.397 96 G HA2 -0.290 3.670 3.960 0.000 0.000 0.211 96 G HA3 -0.290 3.670 3.960 0.000 0.000 0.211 96 G C 0.322 175.213 174.900 -0.015 0.000 1.077 96 G CA -0.190 44.900 45.100 -0.017 0.000 0.649 96 G HN 0.294 nan 8.290 nan 0.000 0.511 97 E N 0.801 120.982 120.200 -0.032 0.000 2.461 97 E HA 0.428 4.778 4.350 0.000 0.000 0.263 97 E C 0.298 176.885 176.600 -0.021 0.000 1.143 97 E CA 0.332 56.707 56.400 -0.041 0.000 0.994 97 E CB 0.252 29.898 29.700 -0.090 0.000 0.973 97 E HN 0.228 nan 8.360 nan 0.000 0.457 98 R N 1.516 122.007 120.500 -0.016 0.000 2.510 98 R HA 0.162 4.502 4.340 0.000 0.000 0.287 98 R C -2.271 174.035 176.300 0.010 0.000 1.084 98 R CA -1.778 54.327 56.100 0.008 0.000 0.934 98 R CB 1.426 31.747 30.300 0.036 0.000 1.201 98 R HN 0.385 nan 8.270 nan 0.000 0.431 99 P HA -0.058 nan 4.420 nan 0.000 0.242 99 P C -0.266 177.103 177.300 0.114 0.000 1.197 99 P CA 0.591 63.767 63.100 0.125 0.000 0.765 99 P CB 0.942 32.754 31.700 0.187 0.000 0.936 100 Q N 0.041 119.864 119.800 0.040 0.000 2.315 100 Q HA 0.548 4.888 4.340 0.000 0.000 0.273 100 Q C -2.127 173.823 176.000 -0.084 0.000 1.053 100 Q CA -0.846 54.934 55.803 -0.038 0.000 0.817 100 Q CB 3.178 31.912 28.738 -0.006 0.000 1.326 100 Q HN -0.128 nan 8.270 nan 0.000 0.423 101 V N 4.532 124.362 119.914 -0.141 0.000 2.697 101 V HA 0.458 4.578 4.120 0.000 0.000 0.300 101 V C -1.729 174.257 176.094 -0.179 0.000 1.115 101 V CA -0.605 61.563 62.300 -0.221 0.000 0.912 101 V CB 1.651 33.265 31.823 -0.348 0.000 1.024 101 V HN 0.780 nan 8.190 nan 0.000 0.431 102 I N 6.985 127.445 120.570 -0.184 0.000 2.416 102 I HA 0.385 4.555 4.170 0.000 0.000 0.288 102 I C 0.211 176.258 176.117 -0.116 0.000 1.051 102 I CA 0.145 61.383 61.300 -0.104 0.000 1.375 102 I CB 1.535 39.491 38.000 -0.074 0.000 1.407 102 I HN 0.459 nan 8.210 nan 0.000 0.516 103 V N 9.581 129.485 119.914 -0.017 0.000 2.311 103 V HA 0.336 4.456 4.120 0.000 0.000 0.275 103 V C -1.872 174.236 176.094 0.022 0.000 1.022 103 V CA -1.650 60.652 62.300 0.003 0.000 0.830 103 V CB 1.010 32.897 31.823 0.107 0.000 1.012 103 V HN 0.624 nan 8.190 nan 0.000 0.452 104 P HA 0.096 nan 4.420 nan 0.000 0.269 104 P C -0.124 177.180 177.300 0.006 0.000 1.217 104 P CA -0.020 63.085 63.100 0.008 0.000 0.783 104 P CB 0.806 32.511 31.700 0.010 0.000 0.898 105 A N 1.950 124.768 122.820 -0.004 0.000 2.483 105 A HA 0.055 4.375 4.320 0.000 0.000 0.238 105 A C 1.165 178.713 177.584 -0.059 0.000 1.070 105 A CA 0.611 52.634 52.037 -0.024 0.000 0.770 105 A CB -1.310 17.675 19.000 -0.026 0.000 1.008 105 A HN 0.758 nan 8.150 nan 0.000 0.497 106 N N -1.541 117.097 118.700 -0.103 0.000 2.732 106 N HA -0.201 4.539 4.740 0.000 0.000 0.250 106 N C -0.133 175.225 175.510 -0.253 0.000 1.097 106 N CA 1.232 54.162 53.050 -0.200 0.000 0.812 106 N CB -1.862 36.521 38.487 -0.173 0.000 1.148 106 N HN 0.998 nan 8.380 nan 0.000 0.572 107 C N 0.670 119.891 119.300 -0.133 0.000 2.452 107 C HA 0.514 4.974 4.460 0.000 0.000 0.379 107 C C 0.758 175.744 174.990 -0.007 0.000 1.275 107 C CA -0.892 58.096 59.018 -0.050 0.000 2.056 107 C CB -0.837 26.931 27.740 0.047 0.000 2.506 107 C HN 0.389 nan 8.230 nan 0.000 0.560 108 W N 4.460 125.860 121.300 0.166 0.000 2.181 108 W HA 0.417 5.077 4.660 0.000 0.000 0.335 108 W C 0.449 177.187 176.519 0.365 0.000 1.310 108 W CA 0.180 57.696 57.345 0.286 0.000 1.226 108 W CB 0.464 30.146 29.460 0.370 0.000 1.155 108 W HN 0.718 nan 8.180 nan 0.000 0.565 109 Q N 1.348 121.502 119.800 0.591 0.000 2.353 109 Q HA 0.680 5.020 4.340 0.000 0.000 0.275 109 Q C -1.065 174.902 176.000 -0.054 0.000 1.029 109 Q CA -1.148 54.786 55.803 0.219 0.000 0.848 109 Q CB 2.120 30.876 28.738 0.030 0.000 1.390 109 Q HN 0.356 nan 8.270 nan 0.000 0.401 110 S N 0.425 115.908 115.700 -0.361 0.000 2.550 110 S HA 0.982 5.452 4.470 0.000 0.000 0.270 110 S C -1.267 173.192 174.600 -0.235 0.000 1.145 110 S CA -0.133 57.817 58.200 -0.416 0.000 0.852 110 S CB 1.875 64.300 63.200 -1.292 0.000 1.119 110 S HN 1.291 nan 8.310 nan 0.000 0.465 111 A N 1.087 123.871 122.820 -0.061 0.000 2.593 111 A HA 0.963 5.283 4.320 0.000 0.000 0.290 111 A C -1.358 176.249 177.584 0.039 0.000 1.126 111 A CA -0.646 51.335 52.037 -0.094 0.000 0.695 111 A CB 1.661 20.535 19.000 -0.210 0.000 1.290 111 A HN 1.342 nan 8.150 nan 0.000 0.414 112 E N 0.162 120.368 120.200 0.011 0.000 2.397 112 E HA 0.462 4.812 4.350 0.000 0.000 0.293 112 E C -0.917 175.709 176.600 0.043 0.000 0.930 112 E CA -0.441 55.997 56.400 0.064 0.000 0.793 112 E CB 1.262 31.018 29.700 0.093 0.000 1.259 112 E HN 0.706 nan 8.360 nan 0.000 0.406 113 S N 2.351 118.089 115.700 0.064 0.000 2.568 113 S HA 0.101 4.571 4.470 0.000 0.000 0.282 113 S C 0.510 175.129 174.600 0.031 0.000 1.338 113 S CA -0.328 57.904 58.200 0.054 0.000 1.045 113 S CB 0.290 63.533 63.200 0.072 0.000 0.873 113 S HN 0.503 nan 8.310 nan 0.000 0.516 114 L N 4.581 125.809 121.223 0.008 0.000 2.685 114 L HA 0.438 4.778 4.340 0.000 0.000 0.233 114 L C 1.035 177.896 176.870 -0.016 0.000 1.173 114 L CA 0.600 55.438 54.840 -0.003 0.000 0.961 114 L CB -0.154 41.895 42.059 -0.017 0.000 1.217 114 L HN 0.837 nan 8.230 nan 0.000 0.478 115 G N -2.014 106.771 108.800 -0.024 0.000 2.896 115 G HA2 0.191 4.151 3.960 0.000 0.000 0.247 115 G HA3 0.191 4.151 3.960 0.000 0.000 0.247 115 G C -0.377 174.507 174.900 -0.027 0.000 1.187 115 G CA -0.205 44.866 45.100 -0.048 0.000 0.837 115 G HN 0.021 nan 8.290 nan 0.000 0.559 116 D N -0.623 119.742 120.400 -0.059 0.000 2.117 116 D HA 0.183 4.823 4.640 0.000 0.000 0.198 116 D C 0.634 177.030 176.300 0.160 0.000 0.982 116 D CA 2.096 56.126 54.000 0.050 0.000 0.828 116 D CB -0.046 40.809 40.800 0.091 0.000 0.967 116 D HN 0.342 nan 8.370 nan 0.000 0.464 117 F N -3.469 116.505 119.950 0.041 0.000 2.773 117 F HA 0.615 5.142 4.527 0.000 0.000 0.314 117 F C -1.663 174.176 175.800 0.064 0.000 1.160 117 F CA -1.087 56.936 58.000 0.039 0.000 0.920 117 F CB 1.339 40.347 39.000 0.013 0.000 1.323 117 F HN -0.435 nan 8.300 nan 0.000 0.457 118 T N 3.095 117.843 114.554 0.323 0.000 3.335 118 T HA 0.342 4.692 4.350 0.000 0.000 0.321 118 T C -1.573 173.298 174.700 0.285 0.000 0.960 118 T CA -0.379 61.870 62.100 0.248 0.000 1.034 118 T CB 1.233 70.213 68.868 0.187 0.000 1.040 118 T HN 0.881 nan 8.240 nan 0.000 0.454 119 L N 5.624 127.018 121.223 0.285 0.000 2.276 119 L HA 0.800 5.140 4.340 0.000 0.000 0.286 119 L C -0.015 176.953 176.870 0.164 0.000 1.061 119 L CA -0.342 54.626 54.840 0.214 0.000 0.807 119 L CB 0.573 42.744 42.059 0.187 0.000 1.177 119 L HN 0.594 nan 8.230 nan 0.000 0.429 120 V N 1.990 122.025 119.914 0.203 0.000 3.119 120 V HA 0.985 5.105 4.120 0.000 0.000 0.311 120 V C -0.284 175.796 176.094 -0.024 0.000 1.259 120 V CA -0.379 61.905 62.300 -0.026 0.000 1.067 120 V CB 1.608 33.543 31.823 0.187 0.000 1.123 120 V HN 0.751 nan 8.190 nan 0.000 0.463 121 G N -1.441 107.166 108.800 -0.322 0.000 2.571 121 G HA2 0.640 4.600 3.960 0.000 0.000 0.304 121 G HA3 0.640 4.600 3.960 0.000 0.000 0.304 121 G C -1.384 173.474 174.900 -0.070 0.000 1.314 121 G CA -0.539 44.534 45.100 -0.046 0.000 0.975 121 G HN 1.093 nan 8.290 nan 0.000 0.485 122 C N 1.349 120.564 119.300 -0.141 0.000 2.446 122 C HA 0.759 5.219 4.460 0.000 0.000 0.329 122 C C 0.093 175.007 174.990 -0.128 0.000 1.166 122 C CA -0.836 58.010 59.018 -0.287 0.000 1.341 122 C CB 0.735 28.067 27.740 -0.681 0.000 1.970 122 C HN 0.944 nan 8.230 nan 0.000 0.452 123 T N 0.041 114.603 114.554 0.013 0.000 2.786 123 T HA 0.615 4.965 4.350 0.000 0.000 0.283 123 T C -0.608 174.118 174.700 0.044 0.000 0.992 123 T CA -0.483 61.649 62.100 0.052 0.000 0.954 123 T CB 1.049 70.001 68.868 0.139 0.000 0.934 123 T HN 0.374 nan 8.240 nan 0.000 0.440 124 V N 4.060 124.001 119.914 0.045 0.000 2.334 124 V HA 0.215 4.335 4.120 0.000 0.000 0.267 124 V C 1.775 177.921 176.094 0.085 0.000 1.040 124 V CA -0.232 62.121 62.300 0.089 0.000 0.866 124 V CB 0.273 32.212 31.823 0.192 0.000 1.019 124 V HN 1.155 nan 8.190 nan 0.000 0.468 125 S N 6.308 122.052 115.700 0.074 0.000 2.429 125 S HA -0.132 4.338 4.470 0.000 0.000 0.263 125 S C -0.815 173.826 174.600 0.069 0.000 1.084 125 S CA 2.312 60.552 58.200 0.068 0.000 1.284 125 S CB -0.446 62.784 63.200 0.051 0.000 1.192 125 S HN 0.795 nan 8.310 nan 0.000 0.436 126 P HA 0.358 nan 4.420 nan 0.000 0.205 126 P C 0.120 177.432 177.300 0.020 0.000 1.858 126 P CA 0.413 63.540 63.100 0.044 0.000 0.998 126 P CB -0.180 31.535 31.700 0.025 0.000 1.875 127 G N 1.558 110.378 108.800 0.034 0.000 2.856 127 G HA2 -0.197 3.763 3.960 0.000 0.000 0.674 127 G HA3 -0.197 3.763 3.960 0.000 0.000 0.674 127 G C -1.495 173.432 174.900 0.045 0.000 1.519 127 G CA -0.744 44.364 45.100 0.013 0.000 0.940 127 G HN 0.415 nan 8.290 nan 0.000 0.564 128 F N 1.192 121.071 119.950 -0.117 0.000 2.540 128 F HA 0.795 5.322 4.527 0.000 0.000 0.317 128 F C 0.101 175.795 175.800 -0.177 0.000 1.104 128 F CA -0.058 57.852 58.000 -0.151 0.000 0.913 128 F CB 1.990 40.869 39.000 -0.201 0.000 1.170 128 F HN 1.447 nan 8.300 nan 0.000 0.450 129 A N 5.420 127.813 122.820 -0.712 0.000 2.455 129 A HA 0.481 4.801 4.320 0.000 0.000 0.300 129 A C -0.606 176.645 177.584 -0.555 0.000 1.040 129 A CA -0.576 51.225 52.037 -0.394 0.000 0.697 129 A CB 0.408 19.297 19.000 -0.184 0.000 1.265 129 A HN 0.837 nan 8.150 nan 0.000 0.407 130 F N 1.554 121.422 119.950 -0.136 0.000 2.333 130 F HA -0.190 4.337 4.527 0.000 0.000 0.300 130 F C 2.760 178.572 175.800 0.019 0.000 1.083 130 F CA 2.004 59.990 58.000 -0.024 0.000 1.395 130 F CB 0.262 39.286 39.000 0.040 0.000 1.056 130 F HN 0.677 nan 8.300 nan 0.000 0.529 131 S N -0.995 114.778 115.700 0.120 0.000 2.469 131 S HA -0.140 4.330 4.470 0.000 0.000 0.238 131 S C 1.325 175.936 174.600 0.017 0.000 0.998 131 S CA 0.934 59.175 58.200 0.067 0.000 0.957 131 S CB -0.665 62.549 63.200 0.022 0.000 0.764 131 S HN 0.291 nan 8.310 nan 0.000 0.514 132 S N -0.123 115.546 115.700 -0.050 0.000 2.661 132 S HA 0.485 4.955 4.470 0.000 0.000 0.245 132 S C -0.662 173.905 174.600 -0.055 0.000 1.117 132 S CA -0.901 57.249 58.200 -0.085 0.000 1.091 132 S CB -0.638 62.475 63.200 -0.146 0.000 0.887 132 S HN 0.408 nan 8.310 nan 0.000 0.491 133 F N 1.751 121.635 119.950 -0.111 0.000 2.449 133 F HA 0.772 5.299 4.527 0.000 0.000 0.342 133 F C -0.789 175.067 175.800 0.095 0.000 1.127 133 F CA -0.805 57.191 58.000 -0.007 0.000 0.975 133 F CB 1.374 40.441 39.000 0.111 0.000 1.146 133 F HN 0.063 nan 8.300 nan 0.000 0.444 137 E N 2.043 122.205 120.200 -0.063 0.000 2.417 137 E HA 0.352 4.702 4.350 0.000 0.000 0.261 137 E C -2.033 174.624 176.600 0.095 0.000 1.000 137 E CA -1.046 55.364 56.400 0.016 0.000 0.919 137 E CB 0.383 30.073 29.700 -0.016 0.000 0.955 137 E HN 0.377 nan 8.360 nan 0.000 0.455 138 P HA -0.010 nan 4.420 nan 0.000 0.258 138 P C 0.523 177.867 177.300 0.074 0.000 1.187 138 P CA 0.927 64.057 63.100 0.050 0.000 0.767 138 P CB 0.736 32.416 31.700 -0.034 0.000 0.770 139 G N 2.811 111.676 108.800 0.109 0.000 2.481 139 G HA2 -0.195 3.765 3.960 0.000 0.000 0.200 139 G HA3 -0.195 3.765 3.960 0.000 0.000 0.200 139 G C -0.250 174.699 174.900 0.082 0.000 1.012 139 G CA -0.345 44.801 45.100 0.077 0.000 0.676 139 G HN 0.547 nan 8.290 nan 0.000 0.488 140 W N 2.900 124.150 121.300 -0.084 0.000 2.148 140 W HA 0.572 5.232 4.660 0.000 0.000 0.347 140 W C 0.080 176.438 176.519 -0.268 0.000 1.288 140 W CA 1.212 58.447 57.345 -0.184 0.000 1.252 140 W CB 0.832 30.145 29.460 -0.246 0.000 1.156 140 W HN 0.322 nan 8.180 nan 0.000 0.580 141 S N 4.995 119.783 115.700 -1.520 0.000 2.536 141 S HA 0.405 4.875 4.470 0.000 0.000 0.271 141 S C -2.478 170.740 174.600 -2.304 0.000 1.134 141 S CA -1.047 56.172 58.200 -1.635 0.000 0.897 141 S CB 1.827 64.585 63.200 -0.738 0.000 1.094 141 S HN 0.298 nan 8.310 nan 0.000 0.473 142 P HA 0.000 nan 4.420 nan 0.000 0.216 142 P CA 0.000 62.299 63.100 -1.335 0.000 0.800 142 P CB 0.000 31.132 31.700 -0.946 0.000 0.726