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 1rvv_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MNIIQGNLVG TGLKIGIVVG RFNDFITSKL LSGAEDALLR HGVDTNDIDV DATA SEQUENCE AWVPGAFEIP FAAKKMAETK KYDAIITLGT VIRGATTHYD YVCNEAAKGI DATA SEQUENCE AQAANTTGVP VIFGIVTTEN IEQAIERAGT KAGNKGVDCA VSAIEMANLN DATA SEQUENCE RSFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 5.005 123.713 118.700 0.013 0.000 2.417 2 N HA 0.472 5.212 4.740 0.000 0.000 0.274 2 N C -1.182 174.341 175.510 0.021 0.000 0.987 2 N CA -0.450 52.609 53.050 0.016 0.000 0.912 2 N CB 1.872 40.369 38.487 0.018 0.000 1.177 2 N HN 0.530 nan 8.380 nan 0.000 0.490 3 I N 3.194 123.775 120.570 0.019 0.000 2.395 3 I HA 0.357 4.527 4.170 0.000 0.000 0.289 3 I C 0.665 176.798 176.117 0.027 0.000 1.023 3 I CA -0.374 60.940 61.300 0.023 0.000 1.350 3 I CB 0.511 38.520 38.000 0.016 0.000 1.409 3 I HN 0.293 nan 8.210 nan 0.000 0.507 4 I N 6.185 126.779 120.570 0.039 0.000 2.406 4 I HA 0.426 4.596 4.170 0.000 0.000 0.290 4 I C -0.191 175.939 176.117 0.021 0.000 0.999 4 I CA -0.518 60.808 61.300 0.042 0.000 1.124 4 I CB 1.612 39.672 38.000 0.100 0.000 1.289 4 I HN 0.527 nan 8.210 nan 0.000 0.441 5 Q N 3.051 122.845 119.800 -0.010 0.000 2.353 5 Q HA 0.491 4.831 4.340 0.000 0.000 0.275 5 Q C -0.627 175.340 176.000 -0.055 0.000 1.029 5 Q CA -0.774 55.014 55.803 -0.024 0.000 0.848 5 Q CB 2.982 31.713 28.738 -0.011 0.000 1.390 5 Q HN 0.843 nan 8.270 nan 0.000 0.401 6 G N 1.867 110.626 108.800 -0.069 0.000 2.377 6 G HA2 0.325 4.285 3.960 0.000 0.000 0.299 6 G HA3 0.325 4.285 3.960 0.000 0.000 0.299 6 G C -0.317 174.556 174.900 -0.044 0.000 1.150 6 G CA -0.331 44.723 45.100 -0.077 0.000 0.847 6 G HN 0.635 nan 8.290 nan 0.000 0.501 7 N N 0.803 119.483 118.700 -0.034 0.000 2.538 7 N HA 0.207 4.947 4.740 0.000 0.000 0.292 7 N C 0.043 175.549 175.510 -0.006 0.000 1.262 7 N CA -0.812 52.230 53.050 -0.012 0.000 0.976 7 N CB 1.151 39.636 38.487 -0.005 0.000 1.161 7 N HN 0.124 nan 8.380 nan 0.000 0.598 8 L N 0.550 121.788 121.223 0.026 0.000 2.728 8 L HA 0.335 4.675 4.340 0.000 0.000 0.235 8 L C -0.212 176.731 176.870 0.121 0.000 1.197 8 L CA -0.319 54.557 54.840 0.061 0.000 0.992 8 L CB -0.830 41.300 42.059 0.119 0.000 1.263 8 L HN 0.312 nan 8.230 nan 0.000 0.484 9 V N -0.018 119.935 119.914 0.065 0.000 2.383 9 V HA 0.409 4.529 4.120 0.000 0.000 0.275 9 V C 1.450 177.575 176.094 0.051 0.000 1.036 9 V CA -0.103 62.239 62.300 0.071 0.000 0.889 9 V CB 1.217 33.061 31.823 0.035 0.000 0.985 9 V HN 0.438 nan 8.190 nan 0.000 0.459 10 G N 2.889 111.735 108.800 0.077 0.000 2.880 10 G HA2 -0.036 3.924 3.960 0.000 0.000 0.209 10 G HA3 -0.036 3.924 3.960 0.000 0.000 0.209 10 G C 0.725 175.643 174.900 0.031 0.000 1.157 10 G CA 0.022 45.149 45.100 0.045 0.000 0.779 10 G HN 0.617 nan 8.290 nan 0.000 0.539 11 T N 1.327 115.899 114.554 0.030 0.000 2.750 11 T HA 0.350 4.700 4.350 0.000 0.000 0.277 11 T C 1.553 176.259 174.700 0.010 0.000 0.996 11 T CA 1.228 63.339 62.100 0.018 0.000 1.195 11 T CB 0.323 69.199 68.868 0.013 0.000 0.963 11 T HN 0.931 nan 8.240 nan 0.000 0.516 12 G N 2.267 111.072 108.800 0.009 0.000 2.179 12 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 12 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 12 G C 0.053 174.955 174.900 0.004 0.000 0.977 12 G CA -0.434 44.668 45.100 0.004 0.000 0.641 12 G HN 0.591 nan 8.290 nan 0.000 0.533 13 L N 0.443 121.672 121.223 0.009 0.000 2.453 13 L HA 0.580 4.920 4.340 0.000 0.000 0.261 13 L C 0.775 177.661 176.870 0.026 0.000 1.179 13 L CA 0.195 55.042 54.840 0.012 0.000 0.813 13 L CB 0.851 42.914 42.059 0.008 0.000 1.110 13 L HN 0.191 nan 8.230 nan 0.000 0.466 14 K N 3.377 123.803 120.400 0.043 0.000 2.376 14 K HA 0.603 4.923 4.320 0.000 0.000 0.257 14 K C -1.335 175.374 176.600 0.182 0.000 0.939 14 K CA -0.597 55.742 56.287 0.088 0.000 0.809 14 K CB 2.146 34.666 32.500 0.034 0.000 1.121 14 K HN 0.279 nan 8.250 nan 0.000 0.425 15 I N 1.880 122.565 120.570 0.191 0.000 2.498 15 I HA 0.347 4.517 4.170 0.000 0.000 0.290 15 I C 0.395 176.485 176.117 -0.046 0.000 1.032 15 I CA -0.590 60.764 61.300 0.089 0.000 1.073 15 I CB 1.668 39.670 38.000 0.003 0.000 1.251 15 I HN 0.692 nan 8.210 nan 0.000 0.426 16 G N 6.465 115.027 108.800 -0.396 0.000 2.371 16 G HA2 0.779 4.739 3.960 0.000 0.000 0.326 16 G HA3 0.779 4.739 3.960 0.000 0.000 0.326 16 G C -0.781 173.895 174.900 -0.374 0.000 1.127 16 G CA -0.396 44.278 45.100 -0.710 0.000 0.885 16 G HN 0.471 nan 8.290 nan 0.000 0.477 17 I N 0.986 121.376 120.570 -0.300 0.000 2.608 17 I HA 0.382 4.552 4.170 0.000 0.000 0.295 17 I C -0.612 175.347 176.117 -0.264 0.000 1.049 17 I CA -1.084 60.068 61.300 -0.248 0.000 1.063 17 I CB 2.598 40.463 38.000 -0.226 0.000 1.248 17 I HN 0.084 nan 8.210 nan 0.000 0.424 18 V N 6.277 126.050 119.914 -0.235 0.000 2.448 18 V HA 0.512 4.632 4.120 0.000 0.000 0.295 18 V C -0.357 175.582 176.094 -0.258 0.000 1.025 18 V CA -0.629 61.541 62.300 -0.217 0.000 0.859 18 V CB 2.019 33.766 31.823 -0.127 0.000 0.988 18 V HN 0.430 nan 8.190 nan 0.000 0.431 19 V N 2.932 122.626 119.914 -0.367 0.000 2.588 19 V HA 0.716 4.836 4.120 0.000 0.000 0.304 19 V C 0.625 176.609 176.094 -0.184 0.000 1.042 19 V CA -0.646 61.399 62.300 -0.425 0.000 0.877 19 V CB 1.822 33.070 31.823 -0.958 0.000 0.996 19 V HN 0.917 nan 8.190 nan 0.000 0.425 20 G N 2.399 111.199 108.800 -0.000 0.000 2.403 20 G HA2 0.353 4.313 3.960 0.000 0.000 0.259 20 G HA3 0.353 4.313 3.960 0.000 0.000 0.259 20 G C 0.546 175.671 174.900 0.375 0.000 1.244 20 G CA -0.380 44.830 45.100 0.183 0.000 0.849 20 G HN 0.767 nan 8.290 nan 0.000 0.532 21 R N 1.228 121.991 120.500 0.438 0.000 2.092 21 R HA -0.034 4.306 4.340 0.000 0.000 0.231 21 R C 0.534 176.984 176.300 0.251 0.000 1.119 21 R CA 0.189 56.505 56.100 0.360 0.000 0.970 21 R CB -0.115 30.311 30.300 0.210 0.000 0.864 21 R HN 0.489 nan 8.270 nan 0.000 0.440 22 F N 2.905 122.947 119.950 0.154 0.000 2.608 22 F HA -0.101 4.425 4.527 -0.000 0.000 0.380 22 F C 0.594 176.473 175.800 0.132 0.000 1.083 22 F CA 0.404 58.479 58.000 0.125 0.000 1.266 22 F CB 0.227 39.296 39.000 0.115 0.000 1.076 22 F HN 0.205 nan 8.300 nan 0.000 0.574 23 N N 2.592 121.447 118.700 0.259 0.000 2.735 23 N HA -0.236 4.504 4.740 0.000 0.000 0.248 23 N C 0.672 176.321 175.510 0.232 0.000 1.083 23 N CA 1.060 54.265 53.050 0.258 0.000 0.703 23 N CB -1.098 37.580 38.487 0.318 0.000 1.005 23 N HN 0.774 nan 8.380 nan 0.000 0.550 24 D N -0.942 119.570 120.400 0.187 0.000 2.348 24 D HA -0.125 4.515 4.640 0.000 0.000 0.216 24 D C 1.551 177.941 176.300 0.150 0.000 0.970 24 D CA 0.048 54.162 54.000 0.190 0.000 0.889 24 D CB -0.528 40.371 40.800 0.165 0.000 0.912 24 D HN 0.426 nan 8.370 nan 0.000 0.524 25 F N 1.344 121.323 119.950 0.048 0.000 2.085 25 F HA -0.265 4.262 4.527 0.000 0.000 0.299 25 F C 2.044 177.877 175.800 0.056 0.000 1.096 25 F CA 1.674 59.698 58.000 0.041 0.000 1.227 25 F CB 0.048 39.066 39.000 0.029 0.000 0.983 25 F HN -0.083 nan 8.300 nan 0.000 0.482 26 I N -0.485 120.209 120.570 0.207 0.000 2.429 26 I HA -0.140 4.030 4.170 0.000 0.000 0.247 26 I C 2.613 178.773 176.117 0.071 0.000 1.099 26 I CA 1.707 63.084 61.300 0.128 0.000 1.422 26 I CB -2.044 36.058 38.000 0.170 0.000 1.112 26 I HN 0.244 nan 8.210 nan 0.000 0.430 27 T N -0.405 114.219 114.554 0.116 0.000 2.833 27 T HA -0.124 4.226 4.350 0.000 0.000 0.269 27 T C 2.018 176.780 174.700 0.102 0.000 1.054 27 T CA 1.562 63.722 62.100 0.101 0.000 1.135 27 T CB -0.692 68.260 68.868 0.139 0.000 0.869 27 T HN 0.393 nan 8.240 nan 0.000 0.466 28 S N 1.826 117.615 115.700 0.147 0.000 2.399 28 S HA -0.052 4.418 4.470 0.000 0.000 0.231 28 S C 1.986 176.608 174.600 0.037 0.000 1.022 28 S CA 0.352 58.639 58.200 0.145 0.000 0.983 28 S CB -0.340 62.937 63.200 0.128 0.000 0.803 28 S HN 0.409 nan 8.310 nan 0.000 0.480 29 K N 0.916 121.309 120.400 -0.013 0.000 2.103 29 K HA 0.188 4.508 4.320 0.000 0.000 0.204 29 K C 1.930 178.519 176.600 -0.018 0.000 1.052 29 K CA 0.392 56.661 56.287 -0.031 0.000 0.945 29 K CB -0.829 31.638 32.500 -0.055 0.000 0.722 29 K HN 0.304 nan 8.250 nan 0.000 0.443 30 L N 1.104 122.317 121.223 -0.016 0.000 2.042 30 L HA -0.142 4.198 4.340 0.000 0.000 0.210 30 L C 2.350 179.192 176.870 -0.048 0.000 1.076 30 L CA 1.187 56.008 54.840 -0.032 0.000 0.749 30 L CB -1.185 40.850 42.059 -0.040 0.000 0.893 30 L HN 0.095 nan 8.230 nan 0.000 0.432 31 L N -1.174 120.020 121.223 -0.050 0.000 2.017 31 L HA -0.161 4.179 4.340 0.000 0.000 0.208 31 L C 2.552 179.402 176.870 -0.033 0.000 1.073 31 L CA 1.635 56.434 54.840 -0.068 0.000 0.745 31 L CB -0.779 41.228 42.059 -0.087 0.000 0.894 31 L HN 0.175 nan 8.230 nan 0.000 0.432 32 S N 0.053 115.748 115.700 -0.009 0.000 2.359 32 S HA -0.206 4.264 4.470 0.000 0.000 0.223 32 S C 1.930 176.524 174.600 -0.009 0.000 1.039 32 S CA 1.386 59.584 58.200 -0.004 0.000 1.042 32 S CB -1.301 61.897 63.200 -0.004 0.000 0.915 32 S HN 0.729 nan 8.310 nan 0.000 0.439 33 G N 1.373 110.165 108.800 -0.014 0.000 2.491 33 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 33 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 33 G C 1.599 176.491 174.900 -0.012 0.000 1.180 33 G CA 1.200 46.294 45.100 -0.010 0.000 0.774 33 G HN 0.620 nan 8.290 nan 0.000 0.562 34 A N 0.468 123.270 122.820 -0.030 0.000 1.908 34 A HA -0.070 4.250 4.320 0.000 0.000 0.218 34 A C 2.175 179.744 177.584 -0.025 0.000 1.181 34 A CA 2.125 54.138 52.037 -0.039 0.000 0.627 34 A CB -0.532 18.427 19.000 -0.068 0.000 0.818 34 A HN 0.511 nan 8.150 nan 0.000 0.445 35 E N -0.296 119.891 120.200 -0.021 0.000 2.038 35 E HA -0.290 4.060 4.350 0.000 0.000 0.195 35 E C 1.793 178.398 176.600 0.008 0.000 1.000 35 E CA 1.612 58.007 56.400 -0.009 0.000 0.803 35 E CB -0.242 29.456 29.700 -0.004 0.000 0.750 35 E HN 0.623 nan 8.360 nan 0.000 0.448 36 D N -0.211 120.195 120.400 0.011 0.000 2.103 36 D HA -0.202 4.438 4.640 0.000 0.000 0.190 36 D C 1.882 178.209 176.300 0.045 0.000 0.997 36 D CA 2.261 56.273 54.000 0.021 0.000 0.833 36 D CB -0.272 40.537 40.800 0.015 0.000 0.961 36 D HN 0.272 nan 8.370 nan 0.000 0.447 37 A N -0.043 122.812 122.820 0.058 0.000 1.908 37 A HA -0.149 4.171 4.320 0.000 0.000 0.218 37 A C 2.490 180.183 177.584 0.181 0.000 1.181 37 A CA 1.465 53.581 52.037 0.132 0.000 0.627 37 A CB -0.929 18.122 19.000 0.086 0.000 0.818 37 A HN 0.409 nan 8.150 nan 0.000 0.445 38 L N -0.749 120.518 121.223 0.072 0.000 1.994 38 L HA -0.198 4.142 4.340 0.000 0.000 0.208 38 L C 2.635 179.555 176.870 0.083 0.000 1.071 38 L CA 1.319 56.194 54.840 0.057 0.000 0.745 38 L CB -0.658 41.406 42.059 0.009 0.000 0.892 38 L HN 0.389 nan 8.230 nan 0.000 0.431 39 L N -0.590 120.666 121.223 0.055 0.000 2.012 39 L HA -0.215 4.125 4.340 0.000 0.000 0.210 39 L C 2.725 179.620 176.870 0.041 0.000 1.073 39 L CA 1.402 56.266 54.840 0.041 0.000 0.748 39 L CB -0.611 41.463 42.059 0.025 0.000 0.891 39 L HN 0.217 nan 8.230 nan 0.000 0.431 40 R N -0.931 119.592 120.500 0.039 0.000 2.237 40 R HA -0.104 4.236 4.340 0.000 0.000 0.219 40 R C 1.597 177.848 176.300 -0.081 0.000 1.080 40 R CA 0.707 56.797 56.100 -0.017 0.000 0.995 40 R CB -0.262 30.016 30.300 -0.036 0.000 0.875 40 R HN 0.454 nan 8.270 nan 0.000 0.462 41 H N -1.142 117.923 119.070 -0.007 0.000 2.539 41 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 41 H C 1.150 176.474 175.328 -0.007 0.000 0.982 41 H CA 0.750 56.794 56.048 -0.008 0.000 1.146 41 H CB 0.790 30.547 29.762 -0.010 0.000 1.382 41 H HN 0.425 nan 8.280 nan 0.000 0.577 42 G N -0.066 108.780 108.800 0.076 0.000 2.176 42 G HA2 -0.273 3.687 3.960 0.000 0.000 0.232 42 G HA3 -0.273 3.687 3.960 0.000 0.000 0.232 42 G C 0.085 175.011 174.900 0.044 0.000 0.986 42 G CA 0.156 45.283 45.100 0.045 0.000 0.643 42 G HN 0.220 nan 8.290 nan 0.000 0.522 43 V N 1.327 121.272 119.914 0.051 0.000 2.715 43 V HA 0.384 4.504 4.120 0.000 0.000 0.299 43 V C 0.787 176.898 176.094 0.027 0.000 1.054 43 V CA 0.146 62.466 62.300 0.034 0.000 1.077 43 V CB 1.512 33.353 31.823 0.029 0.000 0.972 43 V HN 0.416 nan 8.190 nan 0.000 0.484 44 D N 2.948 123.361 120.400 0.022 0.000 2.351 44 D HA 0.063 4.703 4.640 0.000 0.000 0.251 44 D C 1.208 177.522 176.300 0.022 0.000 1.137 44 D CA 0.313 54.325 54.000 0.019 0.000 0.879 44 D CB 1.697 42.507 40.800 0.016 0.000 1.181 44 D HN 0.618 nan 8.370 nan 0.000 0.448 45 T N 2.781 117.347 114.554 0.020 0.000 2.803 45 T HA -0.187 4.163 4.350 0.000 0.000 0.269 45 T C 1.301 176.016 174.700 0.025 0.000 1.052 45 T CA 1.814 63.926 62.100 0.021 0.000 1.136 45 T CB -0.321 68.559 68.868 0.019 0.000 0.864 45 T HN 0.505 nan 8.240 nan 0.000 0.467 46 N N 0.589 119.303 118.700 0.023 0.000 2.364 46 N HA -0.060 4.680 4.740 0.000 0.000 0.183 46 N C 0.735 176.264 175.510 0.033 0.000 1.022 46 N CA 0.954 54.020 53.050 0.026 0.000 0.883 46 N CB 0.076 38.574 38.487 0.020 0.000 0.965 46 N HN 0.355 nan 8.380 nan 0.000 0.438 47 D N 0.292 120.713 120.400 0.034 0.000 2.325 47 D HA 0.132 4.772 4.640 0.000 0.000 0.225 47 D C -0.193 176.151 176.300 0.074 0.000 1.096 47 D CA 0.318 54.346 54.000 0.047 0.000 0.844 47 D CB 0.287 41.109 40.800 0.036 0.000 0.925 47 D HN 0.299 nan 8.370 nan 0.000 0.513 48 I N 1.241 121.847 120.570 0.060 0.000 2.362 48 I HA 0.175 4.345 4.170 0.000 0.000 0.289 48 I C -0.143 176.005 176.117 0.052 0.000 0.994 48 I CA -0.674 60.655 61.300 0.048 0.000 1.158 48 I CB 1.641 39.647 38.000 0.010 0.000 1.315 48 I HN -0.357 nan 8.210 nan 0.000 0.451 49 D N 6.037 126.466 120.400 0.049 0.000 2.248 49 D HA 0.502 5.142 4.640 0.000 0.000 0.246 49 D C -0.724 175.518 176.300 -0.097 0.000 1.027 49 D CA -0.273 53.738 54.000 0.018 0.000 0.853 49 D CB 3.026 43.894 40.800 0.114 0.000 1.243 49 D HN 0.054 nan 8.370 nan 0.000 0.462 50 V N 1.024 120.892 119.914 -0.078 0.000 2.443 50 V HA 0.604 4.724 4.120 0.000 0.000 0.293 50 V C -0.223 175.790 176.094 -0.136 0.000 1.021 50 V CA -0.854 61.349 62.300 -0.162 0.000 0.848 50 V CB 1.509 33.235 31.823 -0.161 0.000 0.998 50 V HN 0.697 nan 8.190 nan 0.000 0.424 51 A N 4.720 127.434 122.820 -0.176 0.000 2.258 51 A HA 0.707 5.027 4.320 0.000 0.000 0.316 51 A C -1.009 176.483 177.584 -0.154 0.000 1.279 51 A CA -0.462 51.529 52.037 -0.076 0.000 0.876 51 A CB 0.352 19.332 19.000 -0.033 0.000 1.170 51 A HN 0.802 nan 8.150 nan 0.000 0.520 52 W N 2.374 123.685 121.300 0.019 0.000 2.238 52 W HA 0.446 5.106 4.660 -0.000 0.000 0.321 52 W C 0.351 176.895 176.519 0.042 0.000 1.293 52 W CA 0.081 57.442 57.345 0.027 0.000 1.204 52 W CB 1.408 30.883 29.460 0.024 0.000 1.167 52 W HN 0.676 nan 8.180 nan 0.000 0.553 53 V N 1.674 121.754 119.914 0.277 0.000 3.074 53 V HA 0.512 4.632 4.120 0.000 0.000 0.314 53 V C -2.234 173.999 176.094 0.231 0.000 1.117 53 V CA -2.649 59.777 62.300 0.210 0.000 1.014 53 V CB 1.637 33.547 31.823 0.145 0.000 1.057 53 V HN 0.317 nan 8.190 nan 0.000 0.438 54 P HA 0.085 nan 4.420 nan 0.000 0.215 54 P C 0.647 178.105 177.300 0.263 0.000 1.163 54 P CA 2.391 65.608 63.100 0.195 0.000 0.894 54 P CB -0.019 31.771 31.700 0.150 0.000 0.791 55 G N -4.005 104.933 108.800 0.231 0.000 2.619 55 G HA2 0.437 4.397 3.960 0.000 0.000 0.305 55 G HA3 0.437 4.397 3.960 0.000 0.000 0.305 55 G C 0.302 175.289 174.900 0.145 0.000 1.330 55 G CA 0.012 45.247 45.100 0.225 0.000 0.789 55 G HN 0.046 nan 8.290 nan 0.000 0.487 56 A N -0.839 122.034 122.820 0.087 0.000 2.024 56 A HA 0.067 4.387 4.320 0.000 0.000 0.220 56 A C 2.015 179.636 177.584 0.062 0.000 1.164 56 A CA 2.129 54.194 52.037 0.046 0.000 0.643 56 A CB -0.580 18.416 19.000 -0.005 0.000 0.806 56 A HN 0.860 nan 8.150 nan 0.000 0.451 57 F N 0.649 120.591 119.950 -0.012 0.000 2.202 57 F HA -0.157 4.369 4.527 -0.000 0.000 0.301 57 F C 1.919 177.732 175.800 0.022 0.000 1.082 57 F CA 2.010 60.008 58.000 -0.004 0.000 1.313 57 F CB 0.113 39.105 39.000 -0.014 0.000 1.024 57 F HN 0.237 nan 8.300 nan 0.000 0.495 58 E N 0.047 120.342 120.200 0.158 0.000 2.318 58 E HA -0.000 4.350 4.350 0.000 0.000 0.193 58 E C 2.256 178.919 176.600 0.105 0.000 0.998 58 E CA 0.468 56.940 56.400 0.120 0.000 0.859 58 E CB -0.345 29.427 29.700 0.120 0.000 0.812 58 E HN 0.425 nan 8.360 nan 0.000 0.492 59 I N 1.395 122.001 120.570 0.059 0.000 2.118 59 I HA -0.257 3.913 4.170 0.000 0.000 0.241 59 I C -0.752 175.388 176.117 0.037 0.000 1.070 59 I CA 1.451 62.771 61.300 0.033 0.000 1.327 59 I CB -1.254 36.745 38.000 -0.002 0.000 1.034 59 I HN 0.118 nan 8.210 nan 0.000 0.405 60 P HA -0.221 nan 4.420 nan 0.000 0.216 60 P C 1.681 179.022 177.300 0.068 0.000 1.150 60 P CA 1.542 64.648 63.100 0.012 0.000 0.843 60 P CB -0.119 31.553 31.700 -0.046 0.000 0.787 61 F N 0.729 120.655 119.950 -0.040 0.000 2.075 61 F HA -0.152 4.375 4.527 0.000 0.000 0.297 61 F C 2.251 178.049 175.800 -0.003 0.000 1.113 61 F CA 1.786 59.779 58.000 -0.011 0.000 1.218 61 F CB -0.785 38.225 39.000 0.017 0.000 0.984 61 F HN -0.140 nan 8.300 nan 0.000 0.472 62 A N 0.161 123.128 122.820 0.245 0.000 1.969 62 A HA -0.010 4.310 4.320 0.000 0.000 0.218 62 A C 2.314 179.892 177.584 -0.009 0.000 1.169 62 A CA 1.516 53.621 52.037 0.114 0.000 0.635 62 A CB -1.455 17.618 19.000 0.121 0.000 0.810 62 A HN 0.515 nan 8.150 nan 0.000 0.445 63 A N -0.119 122.693 122.820 -0.014 0.000 1.873 63 A HA -0.138 4.182 4.320 0.000 0.000 0.215 63 A C 2.148 179.699 177.584 -0.054 0.000 1.186 63 A CA 1.856 53.865 52.037 -0.047 0.000 0.616 63 A CB -0.438 18.543 19.000 -0.033 0.000 0.823 63 A HN 0.505 nan 8.150 nan 0.000 0.442 64 K N -0.151 120.210 120.400 -0.066 0.000 2.097 64 K HA -0.141 4.179 4.320 0.000 0.000 0.205 64 K C 2.021 178.560 176.600 -0.101 0.000 1.050 64 K CA 1.456 57.694 56.287 -0.080 0.000 0.938 64 K CB -0.148 32.294 32.500 -0.097 0.000 0.718 64 K HN 0.401 nan 8.250 nan 0.000 0.442 65 K N 0.281 120.585 120.400 -0.160 0.000 2.002 65 K HA -0.119 4.201 4.320 0.000 0.000 0.209 65 K C 2.251 178.829 176.600 -0.038 0.000 1.048 65 K CA 1.810 58.009 56.287 -0.147 0.000 0.930 65 K CB -0.168 32.196 32.500 -0.226 0.000 0.714 65 K HN 0.215 nan 8.250 nan 0.000 0.438 66 M N 0.459 120.050 119.600 -0.015 0.000 2.108 66 M HA -0.196 4.284 4.480 0.000 0.000 0.261 66 M C 2.475 178.868 176.300 0.154 0.000 1.066 66 M CA 1.718 57.057 55.300 0.066 0.000 1.107 66 M CB -0.501 32.042 32.600 -0.094 0.000 1.356 66 M HN 0.207 nan 8.290 nan 0.000 0.406 67 A N 1.182 124.040 122.820 0.064 0.000 1.883 67 A HA -0.215 4.105 4.320 0.000 0.000 0.217 67 A C 1.951 179.575 177.584 0.067 0.000 1.186 67 A CA 2.019 54.105 52.037 0.081 0.000 0.624 67 A CB -0.962 18.052 19.000 0.023 0.000 0.822 67 A HN 0.711 nan 8.150 nan 0.000 0.444 68 E N 0.258 120.472 120.200 0.024 0.000 2.409 68 E HA -0.152 4.198 4.350 0.000 0.000 0.198 68 E C 1.590 178.196 176.600 0.010 0.000 1.024 68 E CA 1.451 57.853 56.400 0.004 0.000 0.861 68 E CB -0.918 28.767 29.700 -0.024 0.000 0.788 68 E HN 0.669 nan 8.360 nan 0.000 0.521 69 T N -0.555 114.019 114.554 0.034 0.000 2.929 69 T HA -0.118 4.232 4.350 0.000 0.000 0.271 69 T C 1.092 175.772 174.700 -0.034 0.000 1.085 69 T CA 1.195 63.298 62.100 0.005 0.000 1.125 69 T CB -0.419 68.459 68.868 0.015 0.000 0.874 69 T HN 0.335 nan 8.240 nan 0.000 0.494 70 K N -0.340 120.049 120.400 -0.018 0.000 3.472 70 K HA -0.231 4.089 4.320 0.000 0.000 0.315 70 K C 1.247 177.768 176.600 -0.132 0.000 1.320 70 K CA 1.182 57.442 56.287 -0.045 0.000 0.962 70 K CB -1.235 31.243 32.500 -0.036 0.000 1.251 70 K HN 0.534 nan 8.250 nan 0.000 0.443 71 K N 0.382 120.608 120.400 -0.291 0.000 2.288 71 K HA -0.060 4.260 4.320 0.000 0.000 0.201 71 K C -0.201 176.048 176.600 -0.586 0.000 1.048 71 K CA 0.981 56.941 56.287 -0.545 0.000 0.956 71 K CB 0.186 32.201 32.500 -0.807 0.000 0.746 71 K HN 0.188 nan 8.250 nan 0.000 0.461 72 Y N 0.283 120.573 120.300 -0.017 0.000 2.429 72 Y HA 0.174 4.724 4.550 0.000 0.000 0.342 72 Y C 0.592 176.480 175.900 -0.020 0.000 1.004 72 Y CA -1.191 56.897 58.100 -0.020 0.000 1.075 72 Y CB 1.685 40.131 38.460 -0.024 0.000 1.214 72 Y HN -0.078 nan 8.280 nan 0.000 0.455 73 D N 1.318 121.788 120.400 0.118 0.000 2.234 73 D HA 0.183 4.823 4.640 0.000 0.000 0.205 73 D C 0.204 176.534 176.300 0.050 0.000 0.962 73 D CA 0.946 54.979 54.000 0.055 0.000 0.855 73 D CB 0.419 41.232 40.800 0.023 0.000 0.951 73 D HN 0.502 nan 8.370 nan 0.000 0.500 74 A N -0.037 122.821 122.820 0.063 0.000 2.604 74 A HA 0.587 4.907 4.320 0.000 0.000 0.295 74 A C -1.441 176.140 177.584 -0.005 0.000 1.067 74 A CA -0.620 51.430 52.037 0.021 0.000 0.683 74 A CB 1.143 20.137 19.000 -0.008 0.000 1.281 74 A HN -0.008 nan 8.150 nan 0.000 0.407 75 I N 1.562 122.108 120.570 -0.040 0.000 2.412 75 I HA 0.456 4.626 4.170 0.000 0.000 0.296 75 I C -0.608 175.453 176.117 -0.094 0.000 0.987 75 I CA -0.384 60.852 61.300 -0.106 0.000 1.180 75 I CB 1.664 39.596 38.000 -0.114 0.000 1.340 75 I HN 0.510 nan 8.210 nan 0.000 0.455 76 I N 5.039 125.534 120.570 -0.125 0.000 2.354 76 I HA 0.302 4.472 4.170 0.000 0.000 0.292 76 I C 0.166 176.201 176.117 -0.137 0.000 0.989 76 I CA -0.503 60.727 61.300 -0.116 0.000 1.188 76 I CB 1.724 39.652 38.000 -0.119 0.000 1.342 76 I HN 0.530 nan 8.210 nan 0.000 0.457 77 T N 4.863 119.344 114.554 -0.122 0.000 2.795 77 T HA 0.696 5.046 4.350 0.000 0.000 0.282 77 T C -0.682 173.908 174.700 -0.184 0.000 0.980 77 T CA -0.647 61.369 62.100 -0.140 0.000 1.012 77 T CB 1.314 70.125 68.868 -0.095 0.000 0.936 77 T HN 0.191 nan 8.240 nan 0.000 0.457 78 L N 2.737 123.850 121.223 -0.184 0.000 2.438 78 L HA 0.895 5.235 4.340 0.000 0.000 0.270 78 L C 0.288 177.077 176.870 -0.135 0.000 0.972 78 L CA -0.214 54.521 54.840 -0.176 0.000 0.831 78 L CB 1.624 43.577 42.059 -0.177 0.000 1.273 78 L HN 1.214 nan 8.230 nan 0.000 0.405 79 G N 0.985 109.714 108.800 -0.119 0.000 2.646 79 G HA2 0.669 4.629 3.960 0.000 0.000 0.291 79 G HA3 0.669 4.629 3.960 0.000 0.000 0.291 79 G C -1.631 173.252 174.900 -0.029 0.000 1.445 79 G CA -0.394 44.676 45.100 -0.050 0.000 0.814 79 G HN 0.348 nan 8.290 nan 0.000 0.495 80 T N 0.078 114.658 114.554 0.043 0.000 2.928 80 T HA 0.557 4.907 4.350 0.000 0.000 0.296 80 T C -0.928 173.825 174.700 0.088 0.000 1.000 80 T CA -0.368 61.771 62.100 0.066 0.000 0.989 80 T CB 1.810 70.746 68.868 0.113 0.000 1.005 80 T HN 0.554 nan 8.240 nan 0.000 0.442 81 V N 4.824 124.775 119.914 0.062 0.000 2.376 81 V HA 0.505 4.625 4.120 0.000 0.000 0.287 81 V C -0.403 175.813 176.094 0.204 0.000 1.015 81 V CA -0.728 61.612 62.300 0.066 0.000 0.834 81 V CB 1.219 32.999 31.823 -0.072 0.000 1.001 81 V HN 0.803 nan 8.190 nan 0.000 0.428 82 I N 5.018 125.723 120.570 0.226 0.000 2.354 82 I HA 0.457 4.627 4.170 0.000 0.000 0.292 82 I C 0.707 176.932 176.117 0.180 0.000 0.989 82 I CA -0.711 60.713 61.300 0.207 0.000 1.188 82 I CB 1.110 39.198 38.000 0.146 0.000 1.342 82 I HN 0.438 nan 8.210 nan 0.000 0.457 83 R N 3.956 124.434 120.500 -0.037 0.000 2.500 83 R HA 0.024 4.364 4.340 0.000 0.000 0.281 83 R C 0.383 176.619 176.300 -0.107 0.000 0.953 83 R CA 0.278 56.176 56.100 -0.336 0.000 1.108 83 R CB 0.254 30.226 30.300 -0.547 0.000 0.901 83 R HN 0.918 nan 8.270 nan 0.000 0.410 84 G N 0.686 109.448 108.800 -0.063 0.000 3.039 84 G HA2 0.403 4.363 3.960 0.000 0.000 0.159 84 G HA3 0.403 4.363 3.960 0.000 0.000 0.159 84 G C 0.546 175.427 174.900 -0.033 0.000 1.284 84 G CA 0.273 45.367 45.100 -0.010 0.000 0.996 84 G HN 0.533 nan 8.290 nan 0.000 0.592 85 A N -1.178 121.642 122.820 -0.001 0.000 1.929 85 A HA 0.310 4.630 4.320 0.000 0.000 0.216 85 A C 1.676 179.261 177.584 0.001 0.000 1.176 85 A CA 2.210 54.245 52.037 -0.004 0.000 0.628 85 A CB -0.841 18.163 19.000 0.007 0.000 0.816 85 A HN 1.111 nan 8.150 nan 0.000 0.444 86 T N -4.778 109.792 114.554 0.027 0.000 2.841 86 T HA 0.395 4.745 4.350 0.000 0.000 0.276 86 T C 0.937 175.675 174.700 0.064 0.000 1.003 86 T CA 0.429 62.560 62.100 0.052 0.000 0.995 86 T CB 0.932 69.847 68.868 0.079 0.000 1.260 86 T HN 0.298 nan 8.240 nan 0.000 0.581 87 T N -2.432 112.174 114.554 0.086 0.000 3.113 87 T HA 0.011 4.361 4.350 0.000 0.000 0.256 87 T C 1.559 176.283 174.700 0.040 0.000 1.131 87 T CA 1.023 63.137 62.100 0.024 0.000 1.074 87 T CB -0.828 68.026 68.868 -0.023 0.000 0.944 87 T HN 0.790 nan 8.240 nan 0.000 0.516 88 H N 1.004 120.148 119.070 0.123 0.000 2.321 88 H HA -0.219 4.337 4.556 -0.000 0.000 0.295 88 H C 1.755 177.176 175.328 0.155 0.000 1.102 88 H CA 2.318 58.495 56.048 0.215 0.000 1.266 88 H CB -0.906 28.946 29.762 0.151 0.000 1.363 88 H HN 0.529 nan 8.280 nan 0.000 0.492 89 Y N 0.896 121.186 120.300 -0.017 0.000 2.100 89 Y HA -0.440 4.110 4.550 0.001 0.000 0.267 89 Y C 2.276 178.095 175.900 -0.134 0.000 1.250 89 Y CA 2.669 60.720 58.100 -0.082 0.000 1.105 89 Y CB -0.870 37.564 38.460 -0.044 0.000 0.924 89 Y HN 0.459 nan 8.280 nan 0.000 0.508 90 D N -1.737 118.620 120.400 -0.073 0.000 2.103 90 D HA -0.176 4.464 4.640 0.000 0.000 0.199 90 D C 1.911 178.062 176.300 -0.249 0.000 0.978 90 D CA 1.561 55.424 54.000 -0.229 0.000 0.829 90 D CB -0.334 40.340 40.800 -0.210 0.000 0.981 90 D HN 0.446 nan 8.370 nan 0.000 0.464 91 Y N 0.315 120.582 120.300 -0.054 0.000 2.114 91 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 91 Y C 2.423 178.295 175.900 -0.047 0.000 1.165 91 Y CA 0.566 58.639 58.100 -0.046 0.000 1.148 91 Y CB -1.153 37.277 38.460 -0.051 0.000 0.972 91 Y HN -0.056 nan 8.280 nan 0.000 0.504 92 V N -1.113 118.804 119.914 0.004 0.000 2.220 92 V HA -0.369 3.751 4.120 0.000 0.000 0.246 92 V C 2.525 178.581 176.094 -0.064 0.000 1.049 92 V CA 1.846 64.143 62.300 -0.005 0.000 1.003 92 V CB -1.293 30.451 31.823 -0.131 0.000 0.634 92 V HN 0.543 nan 8.190 nan 0.000 0.444 93 C N 0.370 119.563 119.300 -0.179 0.000 2.385 93 C HA -0.211 4.249 4.460 0.000 0.000 0.275 93 C C 2.738 177.674 174.990 -0.090 0.000 1.207 93 C CA 1.392 60.303 59.018 -0.178 0.000 1.760 93 C CB -1.623 25.903 27.740 -0.358 0.000 2.051 93 C HN 0.645 nan 8.230 nan 0.000 0.467 94 N N 0.568 119.212 118.700 -0.093 0.000 2.058 94 N HA -0.100 4.640 4.740 0.000 0.000 0.191 94 N C 1.747 177.223 175.510 -0.058 0.000 1.037 94 N CA 1.249 54.261 53.050 -0.063 0.000 0.848 94 N CB -0.513 37.958 38.487 -0.027 0.000 1.021 94 N HN 0.522 nan 8.380 nan 0.000 0.422 95 E N 1.274 121.447 120.200 -0.046 0.000 2.051 95 E HA -0.058 4.292 4.350 0.000 0.000 0.192 95 E C 1.970 178.467 176.600 -0.172 0.000 0.991 95 E CA 0.862 57.188 56.400 -0.123 0.000 0.799 95 E CB -0.651 28.923 29.700 -0.211 0.000 0.748 95 E HN 0.292 nan 8.360 nan 0.000 0.449 96 A N 1.728 124.465 122.820 -0.138 0.000 1.869 96 A HA -0.265 4.055 4.320 0.000 0.000 0.218 96 A C 2.471 180.070 177.584 0.025 0.000 1.203 96 A CA 3.124 55.128 52.037 -0.055 0.000 0.638 96 A CB -1.073 17.930 19.000 0.005 0.000 0.831 96 A HN 0.307 nan 8.150 nan 0.000 0.450 97 A N -0.598 122.232 122.820 0.017 0.000 1.908 97 A HA -0.206 4.114 4.320 0.000 0.000 0.218 97 A C 2.149 179.633 177.584 -0.167 0.000 1.181 97 A CA 2.312 54.248 52.037 -0.167 0.000 0.627 97 A CB -0.502 18.240 19.000 -0.431 0.000 0.818 97 A HN 0.641 nan 8.150 nan 0.000 0.445 98 K N -0.708 119.616 120.400 -0.127 0.000 2.026 98 K HA -0.085 4.235 4.320 0.000 0.000 0.208 98 K C 2.008 178.557 176.600 -0.085 0.000 1.048 98 K CA 1.523 57.745 56.287 -0.107 0.000 0.929 98 K CB -0.563 31.885 32.500 -0.087 0.000 0.713 98 K HN 0.352 nan 8.250 nan 0.000 0.439 99 G N 1.012 109.761 108.800 -0.084 0.000 2.408 99 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 99 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 99 G C 1.491 176.368 174.900 -0.039 0.000 1.150 99 G CA 0.808 45.867 45.100 -0.068 0.000 0.776 99 G HN 0.261 nan 8.290 nan 0.000 0.542 100 I N 1.444 122.005 120.570 -0.015 0.000 2.179 100 I HA -0.192 3.978 4.170 0.000 0.000 0.242 100 I C 3.321 179.435 176.117 -0.005 0.000 1.088 100 I CA 1.027 62.341 61.300 0.024 0.000 1.357 100 I CB -0.249 37.833 38.000 0.137 0.000 1.051 100 I HN 0.237 nan 8.210 nan 0.000 0.409 101 A N 0.303 123.095 122.820 -0.047 0.000 1.873 101 A HA -0.329 3.991 4.320 0.000 0.000 0.218 101 A C 2.324 179.884 177.584 -0.040 0.000 1.193 101 A CA 2.248 54.249 52.037 -0.061 0.000 0.629 101 A CB -0.877 18.061 19.000 -0.102 0.000 0.826 101 A HN 0.526 nan 8.150 nan 0.000 0.447 102 Q N 0.066 119.842 119.800 -0.041 0.000 2.084 102 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 102 Q C 2.183 178.168 176.000 -0.025 0.000 0.978 102 Q CA 2.249 58.032 55.803 -0.033 0.000 0.844 102 Q CB -0.650 28.068 28.738 -0.035 0.000 0.898 102 Q HN 0.559 nan 8.270 nan 0.000 0.426 103 A N 1.065 123.871 122.820 -0.023 0.000 1.908 103 A HA -0.108 4.212 4.320 0.000 0.000 0.218 103 A C 2.381 179.958 177.584 -0.012 0.000 1.181 103 A CA 2.351 54.375 52.037 -0.021 0.000 0.627 103 A CB -0.963 18.025 19.000 -0.021 0.000 0.818 103 A HN 0.565 nan 8.150 nan 0.000 0.445 104 A N -0.214 122.603 122.820 -0.006 0.000 1.930 104 A HA -0.186 4.134 4.320 0.000 0.000 0.217 104 A C 2.073 179.659 177.584 0.004 0.000 1.175 104 A CA 1.612 53.652 52.037 0.004 0.000 0.627 104 A CB -0.675 18.331 19.000 0.011 0.000 0.815 104 A HN 0.674 nan 8.150 nan 0.000 0.443 105 N N -0.255 118.441 118.700 -0.007 0.000 2.142 105 N HA -0.161 4.579 4.740 0.000 0.000 0.186 105 N C 1.904 177.408 175.510 -0.010 0.000 1.023 105 N CA 2.263 55.306 53.050 -0.011 0.000 0.852 105 N CB -0.092 38.383 38.487 -0.020 0.000 0.998 105 N HN 0.595 nan 8.380 nan 0.000 0.424 106 T N -3.197 111.349 114.554 -0.013 0.000 2.896 106 T HA 0.003 4.353 4.350 0.000 0.000 0.263 106 T C 1.994 176.689 174.700 -0.008 0.000 1.050 106 T CA 1.235 63.327 62.100 -0.013 0.000 1.140 106 T CB -0.472 68.385 68.868 -0.018 0.000 0.877 106 T HN -0.048 nan 8.240 nan 0.000 0.457 107 T N 0.228 114.779 114.554 -0.005 0.000 3.054 107 T HA 0.354 4.704 4.350 0.000 0.000 0.259 107 T C 1.597 176.305 174.700 0.013 0.000 1.092 107 T CA 1.043 63.144 62.100 0.002 0.000 1.121 107 T CB -0.892 67.977 68.868 0.001 0.000 0.912 107 T HN 0.826 nan 8.240 nan 0.000 0.489 108 G N 0.881 109.691 108.800 0.018 0.000 2.155 108 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 108 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 108 G C 0.160 175.088 174.900 0.046 0.000 0.983 108 G CA 0.401 45.521 45.100 0.034 0.000 0.676 108 G HN 0.569 nan 8.290 nan 0.000 0.528 109 V N 1.042 120.979 119.914 0.037 0.000 2.459 109 V HA 0.474 4.594 4.120 0.000 0.000 0.295 109 V C -1.866 174.250 176.094 0.036 0.000 1.029 109 V CA -1.905 60.419 62.300 0.041 0.000 0.874 109 V CB 1.994 33.844 31.823 0.046 0.000 0.985 109 V HN 0.057 nan 8.190 nan 0.000 0.438 110 P HA 0.082 nan 4.420 nan 0.000 0.263 110 P C -0.808 176.501 177.300 0.015 0.000 1.195 110 P CA 0.267 63.383 63.100 0.027 0.000 0.762 110 P CB 0.368 32.077 31.700 0.015 0.000 0.799 111 V N 6.331 126.255 119.914 0.016 0.000 2.349 111 V HA 0.224 4.344 4.120 0.000 0.000 0.284 111 V C 0.374 176.487 176.094 0.030 0.000 1.014 111 V CA -0.651 61.654 62.300 0.009 0.000 0.826 111 V CB 1.061 32.889 31.823 0.010 0.000 1.009 111 V HN 0.384 nan 8.190 nan 0.000 0.431 112 I N 4.499 125.079 120.570 0.016 0.000 2.529 112 I HA 0.197 4.367 4.170 0.000 0.000 0.284 112 I C -0.017 176.142 176.117 0.071 0.000 1.082 112 I CA 0.042 61.364 61.300 0.036 0.000 1.406 112 I CB 0.567 38.562 38.000 -0.009 0.000 1.405 112 I HN 0.554 nan 8.210 nan 0.000 0.548 113 F N 6.127 126.050 119.950 -0.045 0.000 2.423 113 F HA 0.495 5.022 4.527 -0.000 0.000 0.356 113 F C 0.978 176.751 175.800 -0.044 0.000 1.170 113 F CA -0.668 57.304 58.000 -0.047 0.000 1.163 113 F CB 0.230 39.205 39.000 -0.042 0.000 1.318 113 F HN 0.461 nan 8.300 nan 0.000 0.569 114 G N 7.304 115.795 108.800 -0.516 0.000 3.936 114 G HA2 0.236 4.196 3.960 0.000 0.000 0.296 114 G HA3 0.236 4.196 3.960 0.000 0.000 0.296 114 G C 0.101 174.712 174.900 -0.483 0.000 1.121 114 G CA -0.277 44.574 45.100 -0.415 0.000 0.899 114 G HN 0.540 nan 8.290 nan 0.000 0.542 115 I N 1.785 121.845 120.570 -0.850 0.000 2.322 115 I HA 0.115 4.285 4.170 0.000 0.000 0.292 115 I C -0.023 175.906 176.117 -0.312 0.000 1.060 115 I CA -0.448 60.536 61.300 -0.527 0.000 1.309 115 I CB 1.538 39.231 38.000 -0.511 0.000 1.415 115 I HN -0.234 nan 8.210 nan 0.000 0.492 116 V N 5.682 125.505 119.914 -0.151 0.000 2.455 116 V HA 0.116 4.236 4.120 0.000 0.000 0.273 116 V C 0.543 176.633 176.094 -0.008 0.000 1.045 116 V CA 0.073 62.340 62.300 -0.055 0.000 0.976 116 V CB 1.191 33.002 31.823 -0.020 0.000 0.993 116 V HN 0.740 nan 8.190 nan 0.000 0.475 117 T N 4.634 119.203 114.554 0.026 0.000 2.815 117 T HA 0.671 5.021 4.350 0.000 0.000 0.289 117 T C -0.206 174.598 174.700 0.172 0.000 1.000 117 T CA -0.092 62.048 62.100 0.067 0.000 0.958 117 T CB 0.782 69.629 68.868 -0.034 0.000 0.944 117 T HN 0.981 nan 8.240 nan 0.000 0.442 118 T N 1.942 116.644 114.554 0.247 0.000 2.804 118 T HA 0.570 4.920 4.350 0.000 0.000 0.290 118 T C 0.351 175.125 174.700 0.124 0.000 1.099 118 T CA -0.805 61.395 62.100 0.167 0.000 1.011 118 T CB 1.610 70.540 68.868 0.102 0.000 1.291 118 T HN 0.339 nan 8.240 nan 0.000 0.523 119 E N 0.613 120.835 120.200 0.037 0.000 2.364 119 E HA 0.192 4.543 4.350 0.000 0.000 0.196 119 E C 0.185 176.767 176.600 -0.030 0.000 0.990 119 E CA 0.526 56.897 56.400 -0.047 0.000 0.886 119 E CB -0.083 29.590 29.700 -0.046 0.000 0.866 119 E HN 0.790 nan 8.360 nan 0.000 0.493 120 N N -1.607 117.099 118.700 0.011 0.000 3.020 120 N HA 0.229 4.969 4.740 0.000 0.000 0.248 120 N C 0.244 175.774 175.510 0.034 0.000 1.480 120 N CA -0.640 52.418 53.050 0.013 0.000 0.874 120 N CB 0.289 38.777 38.487 0.002 0.000 1.433 120 N HN -0.243 nan 8.380 nan 0.000 0.530 121 I N -0.188 120.398 120.570 0.027 0.000 2.286 121 I HA -0.241 3.929 4.170 0.000 0.000 0.248 121 I C 2.125 178.267 176.117 0.041 0.000 1.115 121 I CA 1.815 63.134 61.300 0.033 0.000 1.392 121 I CB -0.348 37.649 38.000 -0.004 0.000 1.065 121 I HN 0.806 nan 8.210 nan 0.000 0.418 122 E N 0.795 121.013 120.200 0.029 0.000 2.152 122 E HA -0.229 4.121 4.350 0.000 0.000 0.192 122 E C 2.013 178.637 176.600 0.041 0.000 0.983 122 E CA 0.800 57.221 56.400 0.035 0.000 0.818 122 E CB -0.343 29.371 29.700 0.024 0.000 0.758 122 E HN 0.480 nan 8.360 nan 0.000 0.467 123 Q N 0.620 120.443 119.800 0.039 0.000 2.030 123 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 123 Q C 2.419 178.451 176.000 0.054 0.000 0.986 123 Q CA 1.809 57.638 55.803 0.044 0.000 0.843 123 Q CB -0.344 28.420 28.738 0.043 0.000 0.904 123 Q HN 0.491 nan 8.270 nan 0.000 0.420 124 A N 0.886 123.746 122.820 0.067 0.000 1.908 124 A HA -0.202 4.118 4.320 0.000 0.000 0.218 124 A C 2.018 179.651 177.584 0.082 0.000 1.181 124 A CA 1.338 53.422 52.037 0.079 0.000 0.627 124 A CB -0.750 18.311 19.000 0.101 0.000 0.818 124 A HN 0.351 nan 8.150 nan 0.000 0.445 125 I N -0.523 120.100 120.570 0.088 0.000 2.286 125 I HA -0.264 3.906 4.170 0.000 0.000 0.248 125 I C 2.397 178.550 176.117 0.061 0.000 1.115 125 I CA 1.536 62.891 61.300 0.091 0.000 1.392 125 I CB -0.515 37.545 38.000 0.101 0.000 1.065 125 I HN 0.435 nan 8.210 nan 0.000 0.418 126 E N 0.789 121.019 120.200 0.050 0.000 2.118 126 E HA -0.223 4.127 4.350 0.000 0.000 0.195 126 E C 1.805 178.424 176.600 0.032 0.000 0.992 126 E CA 1.105 57.527 56.400 0.038 0.000 0.804 126 E CB -0.041 29.679 29.700 0.033 0.000 0.741 126 E HN 0.445 nan 8.360 nan 0.000 0.458 127 R N -0.514 120.007 120.500 0.034 0.000 2.388 127 R HA 0.220 4.560 4.340 0.000 0.000 0.247 127 R C 0.448 176.760 176.300 0.020 0.000 0.931 127 R CA 0.263 56.378 56.100 0.024 0.000 1.082 127 R CB 0.927 31.241 30.300 0.022 0.000 1.135 127 R HN -0.050 nan 8.270 nan 0.000 0.525 128 A N 0.300 123.136 122.820 0.028 0.000 2.749 128 A HA 0.517 4.837 4.320 0.000 0.000 0.299 128 A C 0.727 178.320 177.584 0.015 0.000 1.105 128 A CA -0.017 52.033 52.037 0.021 0.000 0.987 128 A CB 0.116 19.139 19.000 0.037 0.000 1.180 128 A HN 0.261 nan 8.150 nan 0.000 0.528 129 G N -0.976 107.833 108.800 0.014 0.000 2.181 129 G HA2 -0.082 3.878 3.960 0.000 0.000 0.152 129 G HA3 -0.082 3.878 3.960 0.000 0.000 0.152 129 G C 0.180 175.090 174.900 0.017 0.000 1.026 129 G CA 0.317 45.424 45.100 0.011 0.000 0.699 129 G HN 0.667 nan 8.290 nan 0.000 0.497 130 T N -1.192 113.375 114.554 0.022 0.000 2.529 130 T HA 0.458 4.808 4.350 0.000 0.000 0.224 130 T C 1.866 176.578 174.700 0.021 0.000 0.791 130 T CA 0.293 62.407 62.100 0.024 0.000 1.241 130 T CB 0.608 69.495 68.868 0.033 0.000 1.554 130 T HN 0.102 nan 8.240 nan 0.000 0.491 131 K N 0.751 121.164 120.400 0.021 0.000 2.108 131 K HA -0.219 4.101 4.320 0.000 0.000 0.219 131 K C 1.488 178.099 176.600 0.018 0.000 1.054 131 K CA 2.046 58.345 56.287 0.019 0.000 0.945 131 K CB -0.419 32.093 32.500 0.020 0.000 0.728 131 K HN 0.448 nan 8.250 nan 0.000 0.462 132 A N 0.890 123.721 122.820 0.020 0.000 2.476 132 A HA 0.373 4.693 4.320 0.000 0.000 0.263 132 A C 0.770 178.363 177.584 0.016 0.000 1.342 132 A CA 0.528 52.576 52.037 0.018 0.000 0.926 132 A CB -0.668 18.345 19.000 0.020 0.000 1.019 132 A HN 0.497 nan 8.150 nan 0.000 0.515 133 G N 0.365 109.174 108.800 0.015 0.000 2.575 133 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 133 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 133 G C -0.190 174.717 174.900 0.010 0.000 1.264 133 G CA 0.108 45.216 45.100 0.012 0.000 0.935 133 G HN 0.966 nan 8.290 nan 0.000 0.568 134 N N 0.171 118.874 118.700 0.006 0.000 2.504 134 N HA 0.269 5.009 4.740 0.000 0.000 0.280 134 N C 0.979 176.483 175.510 -0.009 0.000 1.052 134 N CA -0.451 52.599 53.050 -0.000 0.000 0.887 134 N CB 1.574 40.061 38.487 -0.002 0.000 1.323 134 N HN 0.601 nan 8.380 nan 0.000 0.509 135 K N 2.153 122.544 120.400 -0.015 0.000 2.160 135 K HA -0.098 4.223 4.320 0.000 0.000 0.206 135 K C 1.428 178.001 176.600 -0.046 0.000 1.047 135 K CA 1.593 57.862 56.287 -0.030 0.000 0.930 135 K CB -0.178 32.298 32.500 -0.040 0.000 0.720 135 K HN 0.711 nan 8.250 nan 0.000 0.450 136 G N 0.499 109.271 108.800 -0.046 0.000 2.422 136 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 136 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 136 G C 1.574 176.448 174.900 -0.044 0.000 1.146 136 G CA 0.691 45.758 45.100 -0.055 0.000 0.769 136 G HN 0.153 nan 8.290 nan 0.000 0.547 137 V N 1.600 121.499 119.914 -0.026 0.000 2.237 137 V HA -0.163 3.957 4.120 0.000 0.000 0.245 137 V C 2.609 178.688 176.094 -0.025 0.000 1.046 137 V CA 2.230 64.522 62.300 -0.014 0.000 1.007 137 V CB -0.432 31.395 31.823 0.005 0.000 0.638 137 V HN 0.328 nan 8.190 nan 0.000 0.445 138 D N -0.528 119.858 120.400 -0.022 0.000 2.149 138 D HA -0.179 4.461 4.640 0.000 0.000 0.198 138 D C 2.205 178.480 176.300 -0.042 0.000 0.990 138 D CA 1.729 55.714 54.000 -0.025 0.000 0.839 138 D CB -0.523 40.269 40.800 -0.013 0.000 0.948 138 D HN 0.463 nan 8.370 nan 0.000 0.460 139 C N 1.415 120.685 119.300 -0.049 0.000 2.413 139 C HA -0.118 4.343 4.460 0.000 0.000 0.276 139 C C 3.050 177.996 174.990 -0.074 0.000 1.236 139 C CA 0.935 59.917 59.018 -0.060 0.000 1.735 139 C CB -1.064 26.630 27.740 -0.077 0.000 2.031 139 C HN 0.405 nan 8.230 nan 0.000 0.474 140 A N 0.086 122.858 122.820 -0.081 0.000 1.883 140 A HA -0.149 4.171 4.320 0.000 0.000 0.217 140 A C 2.294 179.784 177.584 -0.157 0.000 1.186 140 A CA 2.362 54.338 52.037 -0.101 0.000 0.624 140 A CB -0.846 18.106 19.000 -0.080 0.000 0.822 140 A HN 0.383 nan 8.150 nan 0.000 0.444 141 V N -0.023 119.790 119.914 -0.169 0.000 2.295 141 V HA -0.242 3.878 4.120 0.000 0.000 0.246 141 V C 2.810 178.817 176.094 -0.146 0.000 1.049 141 V CA 2.433 64.599 62.300 -0.224 0.000 1.024 141 V CB -0.817 30.920 31.823 -0.144 0.000 0.648 141 V HN 0.591 nan 8.190 nan 0.000 0.447 142 S N 0.171 115.818 115.700 -0.088 0.000 2.382 142 S HA -0.142 4.328 4.470 0.000 0.000 0.228 142 S C 2.201 176.765 174.600 -0.060 0.000 1.027 142 S CA 1.280 59.445 58.200 -0.058 0.000 0.991 142 S CB -0.485 62.697 63.200 -0.030 0.000 0.823 142 S HN 0.653 nan 8.310 nan 0.000 0.469 143 A N 1.724 124.503 122.820 -0.070 0.000 1.877 143 A HA -0.064 4.256 4.320 0.000 0.000 0.216 143 A C 2.076 179.617 177.584 -0.071 0.000 1.186 143 A CA 1.271 53.271 52.037 -0.063 0.000 0.620 143 A CB -0.759 18.201 19.000 -0.067 0.000 0.822 143 A HN 0.474 nan 8.150 nan 0.000 0.443 144 I N -0.672 119.837 120.570 -0.102 0.000 2.163 144 I HA -0.290 3.880 4.170 0.000 0.000 0.243 144 I C 2.576 178.645 176.117 -0.081 0.000 1.085 144 I CA 1.893 63.133 61.300 -0.099 0.000 1.347 144 I CB -0.394 37.513 38.000 -0.155 0.000 1.044 144 I HN 0.548 nan 8.210 nan 0.000 0.408 145 E N 0.835 120.985 120.200 -0.085 0.000 2.033 145 E HA -0.272 4.078 4.350 0.000 0.000 0.199 145 E C 2.369 178.922 176.600 -0.078 0.000 1.011 145 E CA 1.628 57.986 56.400 -0.070 0.000 0.815 145 E CB 0.050 29.716 29.700 -0.056 0.000 0.755 145 E HN 0.239 nan 8.360 nan 0.000 0.451 146 M N 0.406 119.966 119.600 -0.066 0.000 2.108 146 M HA -0.143 4.337 4.480 0.000 0.000 0.261 146 M C 2.445 178.693 176.300 -0.087 0.000 1.066 146 M CA 1.627 56.886 55.300 -0.068 0.000 1.107 146 M CB -1.394 31.188 32.600 -0.030 0.000 1.356 146 M HN 0.270 nan 8.290 nan 0.000 0.406 147 A N 0.721 123.501 122.820 -0.066 0.000 1.883 147 A HA -0.224 4.096 4.320 0.000 0.000 0.217 147 A C 2.031 179.561 177.584 -0.090 0.000 1.186 147 A CA 2.292 54.293 52.037 -0.060 0.000 0.624 147 A CB -1.251 17.728 19.000 -0.035 0.000 0.822 147 A HN 0.658 nan 8.150 nan 0.000 0.444 148 N N -0.645 117.999 118.700 -0.093 0.000 2.120 148 N HA -0.117 4.623 4.740 0.000 0.000 0.188 148 N C 1.636 177.042 175.510 -0.173 0.000 1.024 148 N CA 1.238 54.225 53.050 -0.104 0.000 0.852 148 N CB -0.215 38.227 38.487 -0.075 0.000 1.003 148 N HN 0.415 nan 8.380 nan 0.000 0.424 149 L N 1.329 122.413 121.223 -0.232 0.000 2.093 149 L HA -0.070 4.270 4.340 0.000 0.000 0.208 149 L C 1.606 178.021 176.870 -0.758 0.000 1.085 149 L CA 1.583 56.175 54.840 -0.414 0.000 0.755 149 L CB -0.607 41.230 42.059 -0.371 0.000 0.904 149 L HN 0.226 nan 8.230 nan 0.000 0.435 150 N N -0.642 117.732 118.700 -0.544 0.000 2.396 150 N HA -0.153 4.587 4.740 0.000 0.000 0.180 150 N C 1.748 177.101 175.510 -0.262 0.000 1.028 150 N CA 0.268 53.024 53.050 -0.489 0.000 0.893 150 N CB 0.065 38.474 38.487 -0.130 0.000 0.967 150 N HN 0.412 nan 8.380 nan 0.000 0.440 151 R N 0.196 120.575 120.500 -0.202 0.000 2.152 151 R HA -0.013 4.327 4.340 0.000 0.000 0.232 151 R C 1.913 178.159 176.300 -0.089 0.000 1.117 151 R CA 0.871 56.908 56.100 -0.104 0.000 0.981 151 R CB -0.187 30.065 30.300 -0.080 0.000 0.870 151 R HN 0.187 nan 8.270 nan 0.000 0.451 152 S N 0.543 116.136 115.700 -0.179 0.000 2.447 152 S HA -0.031 4.439 4.470 0.000 0.000 0.233 152 S C 0.886 175.608 174.600 0.203 0.000 1.006 152 S CA 0.753 58.927 58.200 -0.044 0.000 0.957 152 S CB -0.067 63.087 63.200 -0.077 0.000 0.773 152 S HN 0.181 nan 8.310 nan 0.000 0.507 153 F N 1.709 121.657 119.950 -0.004 0.000 2.692 153 F HA 0.386 4.913 4.527 -0.000 0.000 0.303 153 F C 0.584 176.381 175.800 -0.005 0.000 1.114 153 F CA -0.927 57.070 58.000 -0.005 0.000 1.361 153 F CB -1.613 37.384 39.000 -0.005 0.000 1.063 153 F HN -0.011 nan 8.300 nan 0.000 0.550 154 E N 0.000 120.288 120.200 0.147 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.447 56.400 0.078 0.000 0.976 154 E CB 0.000 29.738 29.700 0.062 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440