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 3gfr_1_C DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGKGGI NALNNMRTVM RGVYANVIPK QLVLLPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.293 176.300 -0.011 0.000 1.140 3 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 3 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 4 L N 5.069 126.277 121.223 -0.025 0.000 2.341 4 L HA 0.837 5.175 4.340 -0.003 0.000 0.278 4 L C -1.795 175.056 176.870 -0.032 0.000 1.005 4 L CA -0.413 54.406 54.840 -0.036 0.000 0.818 4 L CB 2.078 44.102 42.059 -0.058 0.000 1.259 4 L HN 0.535 nan 8.230 nan 0.000 0.418 5 V N 6.713 126.608 119.914 -0.031 0.000 2.370 5 V HA 0.474 4.592 4.120 -0.003 0.000 0.283 5 V C 0.027 176.097 176.094 -0.040 0.000 1.023 5 V CA -0.344 61.940 62.300 -0.026 0.000 0.857 5 V CB 1.488 33.305 31.823 -0.009 0.000 0.985 5 V HN 0.615 nan 8.190 nan 0.000 0.443 6 I N 4.459 125.008 120.570 -0.035 0.000 2.355 6 I HA 0.347 4.515 4.170 -0.003 0.000 0.288 6 I C -0.090 176.005 176.117 -0.036 0.000 0.999 6 I CA -0.508 60.764 61.300 -0.046 0.000 1.163 6 I CB 1.609 39.590 38.000 -0.032 0.000 1.316 6 I HN 0.560 nan 8.210 nan 0.000 0.454 7 N N 4.672 123.351 118.700 -0.036 0.000 2.408 7 N HA 0.218 4.956 4.740 -0.003 0.000 0.257 7 N C 0.884 176.372 175.510 -0.035 0.000 1.064 7 N CA -0.131 52.901 53.050 -0.030 0.000 0.952 7 N CB 1.586 40.064 38.487 -0.014 0.000 1.093 7 N HN 0.714 nan 8.380 nan 0.000 0.490 8 G N 1.824 110.589 108.800 -0.059 0.000 2.880 8 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.209 8 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.209 8 G C 0.483 175.316 174.900 -0.112 0.000 1.157 8 G CA 0.100 45.153 45.100 -0.078 0.000 0.779 8 G HN 0.558 nan 8.290 nan 0.000 0.539 9 T N 1.993 116.482 114.554 -0.108 0.000 2.780 9 T HA 0.392 4.739 4.350 -0.003 0.000 0.294 9 T C -1.144 173.541 174.700 -0.025 0.000 0.949 9 T CA -1.592 60.441 62.100 -0.112 0.000 1.074 9 T CB 1.831 70.637 68.868 -0.104 0.000 0.910 9 T HN -0.039 nan 8.240 nan 0.000 0.501 10 P HA 0.071 nan 4.420 nan 0.000 0.245 10 P C -0.009 177.319 177.300 0.047 0.000 1.206 10 P CA 0.139 63.273 63.100 0.058 0.000 0.781 10 P CB 0.338 32.096 31.700 0.097 0.000 0.994 11 R N 1.089 121.588 120.500 -0.000 0.000 2.216 11 R HA 0.224 4.561 4.340 -0.003 0.000 0.332 11 R C 1.302 177.554 176.300 -0.079 0.000 1.056 11 R CA -0.341 55.699 56.100 -0.100 0.000 0.901 11 R CB 0.814 30.896 30.300 -0.364 0.000 1.039 11 R HN 0.058 nan 8.270 nan 0.000 0.456 12 K N 1.770 122.214 120.400 0.072 0.000 2.281 12 K HA -0.156 4.162 4.320 -0.003 0.000 0.203 12 K C 1.144 177.821 176.600 0.128 0.000 1.046 12 K CA 1.214 57.568 56.287 0.113 0.000 0.938 12 K CB 0.029 32.619 32.500 0.151 0.000 0.737 12 K HN 0.683 nan 8.250 nan 0.000 0.458 13 H N -1.146 117.947 119.070 0.039 0.000 2.505 13 H HA 0.242 4.794 4.556 -0.005 0.000 0.289 13 H C 0.446 175.797 175.328 0.039 0.000 1.052 13 H CA -0.305 55.763 56.048 0.034 0.000 1.156 13 H CB -0.415 29.364 29.762 0.028 0.000 1.507 13 H HN -0.032 nan 8.280 nan 0.000 0.548 14 G N 1.139 109.824 108.800 -0.193 0.000 2.467 14 G HA2 0.133 4.091 3.960 -0.003 0.000 0.257 14 G HA3 0.133 4.091 3.960 -0.003 0.000 0.257 14 G C 0.739 175.618 174.900 -0.035 0.000 1.227 14 G CA -0.704 44.314 45.100 -0.135 0.000 0.835 14 G HN 0.275 nan 8.290 nan 0.000 0.556 15 R N 0.452 120.943 120.500 -0.015 0.000 2.096 15 R HA -0.088 4.249 4.340 -0.003 0.000 0.235 15 R C 2.726 179.024 176.300 -0.002 0.000 1.127 15 R CA 1.754 57.856 56.100 0.003 0.000 0.968 15 R CB -0.435 29.872 30.300 0.012 0.000 0.861 15 R HN 0.570 nan 8.270 nan 0.000 0.440 16 T N 0.755 115.297 114.554 -0.019 0.000 2.759 16 T HA -0.178 4.170 4.350 -0.003 0.000 0.269 16 T C 1.748 176.441 174.700 -0.012 0.000 1.042 16 T CA 1.224 63.308 62.100 -0.027 0.000 1.140 16 T CB -0.178 68.651 68.868 -0.064 0.000 0.864 16 T HN 0.302 nan 8.240 nan 0.000 0.455 17 R N 0.645 121.139 120.500 -0.010 0.000 2.081 17 R HA -0.021 4.317 4.340 -0.003 0.000 0.235 17 R C 2.349 178.665 176.300 0.027 0.000 1.131 17 R CA 1.237 57.341 56.100 0.007 0.000 0.960 17 R CB -0.400 29.905 30.300 0.009 0.000 0.856 17 R HN 0.405 nan 8.270 nan 0.000 0.436 18 I N 0.642 121.229 120.570 0.029 0.000 2.226 18 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 18 I C 2.582 178.740 176.117 0.068 0.000 1.100 18 I CA 1.260 62.587 61.300 0.045 0.000 1.374 18 I CB -0.433 37.586 38.000 0.032 0.000 1.057 18 I HN 0.268 nan 8.210 nan 0.000 0.413 19 A N 0.832 123.680 122.820 0.048 0.000 1.902 19 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 19 A C 2.550 180.203 177.584 0.116 0.000 1.181 19 A CA 1.831 53.908 52.037 0.067 0.000 0.623 19 A CB -0.767 18.248 19.000 0.025 0.000 0.818 19 A HN 0.428 nan 8.150 nan 0.000 0.443 20 A N -0.685 122.175 122.820 0.068 0.000 1.898 20 A HA -0.031 4.287 4.320 -0.003 0.000 0.216 20 A C 2.421 180.044 177.584 0.066 0.000 1.181 20 A CA 1.963 54.033 52.037 0.056 0.000 0.620 20 A CB -0.759 18.253 19.000 0.020 0.000 0.819 20 A HN 0.441 nan 8.150 nan 0.000 0.442 21 S N -1.685 114.058 115.700 0.071 0.000 2.383 21 S HA -0.131 4.337 4.470 -0.003 0.000 0.227 21 S C 1.788 176.429 174.600 0.069 0.000 1.026 21 S CA 1.294 59.527 58.200 0.056 0.000 0.981 21 S CB -0.533 62.698 63.200 0.053 0.000 0.818 21 S HN 0.720 nan 8.310 nan 0.000 0.472 22 Y N 2.288 122.590 120.300 0.002 0.000 2.145 22 Y HA -0.116 4.431 4.550 -0.004 0.000 0.286 22 Y C 1.821 177.731 175.900 0.018 0.000 1.145 22 Y CA 1.312 59.412 58.100 -0.001 0.000 1.148 22 Y CB -0.385 38.082 38.460 0.010 0.000 0.981 22 Y HN 0.173 nan 8.280 nan 0.000 0.507 23 I N 0.250 120.869 120.570 0.082 0.000 2.163 23 I HA -0.294 3.874 4.170 -0.003 0.000 0.240 23 I C 2.730 178.870 176.117 0.038 0.000 1.081 23 I CA 1.222 62.573 61.300 0.086 0.000 1.353 23 I CB -0.917 37.178 38.000 0.158 0.000 1.054 23 I HN 0.339 nan 8.210 nan 0.000 0.407 24 A N 0.855 123.679 122.820 0.006 0.000 1.908 24 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 24 A C 2.516 180.041 177.584 -0.099 0.000 1.181 24 A CA 2.076 54.104 52.037 -0.015 0.000 0.627 24 A CB -0.802 18.191 19.000 -0.012 0.000 0.818 24 A HN 0.460 nan 8.150 nan 0.000 0.445 25 A N -0.868 121.852 122.820 -0.167 0.000 1.897 25 A HA 0.078 4.396 4.320 -0.003 0.000 0.215 25 A C 2.107 179.401 177.584 -0.482 0.000 1.181 25 A CA 1.563 53.437 52.037 -0.272 0.000 0.620 25 A CB -0.542 18.335 19.000 -0.204 0.000 0.821 25 A HN 0.626 nan 8.150 nan 0.000 0.443 26 L N -1.777 119.136 121.223 -0.515 0.000 2.093 26 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 26 L C 1.505 177.942 176.870 -0.721 0.000 1.085 26 L CA 1.777 56.193 54.840 -0.707 0.000 0.755 26 L CB -0.486 40.992 42.059 -0.968 0.000 0.904 26 L HN 0.480 nan 8.230 nan 0.000 0.435 27 Y N -1.071 119.086 120.300 -0.239 0.000 2.555 27 Y HA 0.254 4.801 4.550 -0.004 0.000 0.259 27 Y C 0.144 176.090 175.900 0.077 0.000 1.179 27 Y CA -0.585 57.496 58.100 -0.031 0.000 1.230 27 Y CB -0.331 38.112 38.460 -0.028 0.000 1.146 27 Y HN 0.199 nan 8.280 nan 0.000 0.526 28 H N 0.430 119.513 119.070 0.021 0.000 2.672 28 H HA -0.152 4.401 4.556 -0.004 0.000 0.325 28 H C 0.446 175.790 175.328 0.026 0.000 1.158 28 H CA 0.978 57.031 56.048 0.008 0.000 1.134 28 H CB -1.552 28.209 29.762 -0.002 0.000 1.553 28 H HN 0.411 nan 8.280 nan 0.000 0.419 29 T N -2.350 112.258 114.554 0.089 0.000 2.952 29 T HA 0.345 4.693 4.350 -0.003 0.000 0.286 29 T C 0.227 174.942 174.700 0.025 0.000 1.024 29 T CA -0.938 61.197 62.100 0.060 0.000 1.029 29 T CB 3.017 71.911 68.868 0.045 0.000 1.094 29 T HN 0.209 nan 8.240 nan 0.000 0.515 30 D N 0.180 120.585 120.400 0.007 0.000 2.399 30 D HA 0.356 4.994 4.640 -0.003 0.000 0.241 30 D C -0.876 175.406 176.300 -0.029 0.000 1.133 30 D CA -0.316 53.676 54.000 -0.014 0.000 0.890 30 D CB 0.618 41.401 40.800 -0.029 0.000 1.201 30 D HN 0.529 nan 8.370 nan 0.000 0.432 31 L N 4.198 125.397 121.223 -0.040 0.000 2.409 31 L HA 0.512 4.850 4.340 -0.003 0.000 0.272 31 L C -1.417 175.400 176.870 -0.089 0.000 0.980 31 L CA -0.489 54.322 54.840 -0.049 0.000 0.826 31 L CB 1.464 43.509 42.059 -0.024 0.000 1.268 31 L HN 0.424 nan 8.230 nan 0.000 0.407 32 I N 4.212 124.703 120.570 -0.132 0.000 2.355 32 I HA 0.318 4.486 4.170 -0.003 0.000 0.288 32 I C -0.972 175.071 176.117 -0.124 0.000 0.999 32 I CA -0.465 60.696 61.300 -0.232 0.000 1.163 32 I CB 1.637 39.395 38.000 -0.404 0.000 1.316 32 I HN 0.581 nan 8.210 nan 0.000 0.454 33 D N 6.845 127.219 120.400 -0.043 0.000 2.441 33 D HA 0.215 4.853 4.640 -0.003 0.000 0.231 33 D C 0.518 176.878 176.300 0.099 0.000 1.073 33 D CA -0.492 53.524 54.000 0.027 0.000 0.850 33 D CB 1.443 42.269 40.800 0.044 0.000 1.062 33 D HN 0.237 nan 8.370 nan 0.000 0.524 34 L N 2.940 124.210 121.223 0.079 0.000 2.549 34 L HA -0.068 4.270 4.340 -0.003 0.000 0.229 34 L C 2.278 179.216 176.870 0.114 0.000 1.158 34 L CA 1.117 56.035 54.840 0.130 0.000 0.842 34 L CB -0.891 41.219 42.059 0.085 0.000 0.952 34 L HN 0.512 nan 8.230 nan 0.000 0.452 35 S N -2.142 113.609 115.700 0.085 0.000 2.470 35 S HA -0.005 4.463 4.470 -0.003 0.000 0.225 35 S C 1.529 176.179 174.600 0.083 0.000 1.006 35 S CA 0.424 58.669 58.200 0.075 0.000 0.934 35 S CB 0.019 63.253 63.200 0.056 0.000 0.778 35 S HN 0.446 nan 8.310 nan 0.000 0.517 36 E N 0.034 120.297 120.200 0.104 0.000 2.372 36 E HA 0.259 4.607 4.350 -0.003 0.000 0.201 36 E C -0.342 176.329 176.600 0.118 0.000 0.938 36 E CA -0.042 56.416 56.400 0.097 0.000 0.944 36 E CB -0.075 29.683 29.700 0.098 0.000 0.937 36 E HN 0.604 nan 8.360 nan 0.000 0.495 37 F N 2.830 122.783 119.950 0.005 0.000 2.606 37 F HA 0.167 4.696 4.527 0.004 0.000 0.347 37 F C -0.190 175.608 175.800 -0.003 0.000 1.207 37 F CA -0.499 57.498 58.000 -0.005 0.000 1.306 37 F CB 0.174 39.168 39.000 -0.009 0.000 1.657 37 F HN -0.364 nan 8.300 nan 0.000 0.606 38 V N 5.801 125.667 119.914 -0.080 0.000 2.427 38 V HA 0.135 4.253 4.120 -0.003 0.000 0.268 38 V C 0.451 176.467 176.094 -0.130 0.000 1.046 38 V CA -0.297 61.977 62.300 -0.043 0.000 0.970 38 V CB 0.649 32.461 31.823 -0.019 0.000 1.001 38 V HN 0.410 nan 8.190 nan 0.000 0.476 39 L N 6.758 127.956 121.223 -0.042 0.000 2.400 39 L HA 0.568 4.906 4.340 -0.003 0.000 0.264 39 L C -1.968 174.929 176.870 0.044 0.000 1.061 39 L CA -1.839 52.958 54.840 -0.071 0.000 0.799 39 L CB 1.126 43.152 42.059 -0.055 0.000 1.240 39 L HN 0.445 nan 8.230 nan 0.000 0.461 40 P HA 0.133 nan 4.420 nan 0.000 0.274 40 P C -0.947 176.547 177.300 0.323 0.000 1.237 40 P CA -0.497 62.705 63.100 0.170 0.000 0.793 40 P CB 0.541 32.345 31.700 0.174 0.000 0.977 41 V N 2.754 122.800 119.914 0.221 0.000 2.485 41 V HA -0.040 4.078 4.120 -0.003 0.000 0.287 41 V C 0.633 176.843 176.094 0.194 0.000 1.022 41 V CA -0.065 62.361 62.300 0.210 0.000 1.067 41 V CB -1.153 30.738 31.823 0.113 0.000 0.967 41 V HN 0.439 nan 8.190 nan 0.000 0.479 42 F N 6.676 126.588 119.950 -0.063 0.000 2.635 42 F HA 0.050 4.574 4.527 -0.005 0.000 0.379 42 F C 1.088 176.763 175.800 -0.207 0.000 1.094 42 F CA 0.420 58.132 58.000 -0.481 0.000 1.300 42 F CB 0.438 38.853 39.000 -0.976 0.000 1.035 42 F HN 0.740 nan 8.300 nan 0.000 0.581 43 N N 2.866 120.967 118.700 -0.999 0.000 2.167 43 N HA 0.185 4.923 4.740 -0.003 0.000 0.234 43 N C 0.743 175.732 175.510 -0.867 0.000 1.312 43 N CA 0.155 52.768 53.050 -0.729 0.000 0.861 43 N CB 0.358 38.663 38.487 -0.304 0.000 1.217 43 N HN 0.989 nan 8.380 nan 0.000 0.504 44 G N 0.059 107.917 108.800 -1.570 0.000 2.168 44 G HA2 -0.313 3.644 3.960 -0.003 0.000 0.257 44 G HA3 -0.313 3.644 3.960 -0.003 0.000 0.257 44 G C -0.612 174.118 174.900 -0.285 0.000 0.997 44 G CA 0.464 45.115 45.100 -0.748 0.000 0.708 44 G HN 0.537 nan 8.290 nan 0.000 0.520 45 E N -0.411 119.637 120.200 -0.254 0.000 2.216 45 E HA 0.604 4.952 4.350 -0.003 0.000 0.279 45 E C 1.458 178.047 176.600 -0.019 0.000 0.997 45 E CA -0.174 56.166 56.400 -0.100 0.000 0.817 45 E CB 1.292 30.940 29.700 -0.088 0.000 1.096 45 E HN 0.319 nan 8.360 nan 0.000 0.393 46 A N 3.434 126.258 122.820 0.006 0.000 1.978 46 A HA -0.256 4.062 4.320 -0.003 0.000 0.220 46 A C 1.713 179.325 177.584 0.046 0.000 1.170 46 A CA 1.633 53.692 52.037 0.037 0.000 0.636 46 A CB -0.397 18.620 19.000 0.028 0.000 0.810 46 A HN 0.646 nan 8.150 nan 0.000 0.448 47 E N 0.076 120.294 120.200 0.029 0.000 2.160 47 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 47 E C 2.089 178.720 176.600 0.052 0.000 0.991 47 E CA 1.509 57.927 56.400 0.031 0.000 0.810 47 E CB -0.290 29.420 29.700 0.016 0.000 0.742 47 E HN 0.759 nan 8.360 nan 0.000 0.466 48 Q N -0.130 119.719 119.800 0.082 0.000 2.224 48 Q HA -0.046 4.292 4.340 -0.003 0.000 0.203 48 Q C 1.972 178.065 176.000 0.155 0.000 0.970 48 Q CA 1.126 57.017 55.803 0.147 0.000 0.865 48 Q CB 0.030 28.931 28.738 0.272 0.000 0.922 48 Q HN 0.170 nan 8.270 nan 0.000 0.445 49 S N 0.745 116.535 115.700 0.149 0.000 2.447 49 S HA -0.113 4.355 4.470 -0.003 0.000 0.233 49 S C 1.422 176.066 174.600 0.073 0.000 1.006 49 S CA 0.849 59.129 58.200 0.132 0.000 0.957 49 S CB 0.014 63.289 63.200 0.125 0.000 0.773 49 S HN 0.286 nan 8.310 nan 0.000 0.507 50 E N 0.846 121.078 120.200 0.054 0.000 2.216 50 E HA 0.156 4.504 4.350 -0.003 0.000 0.192 50 E C 0.125 176.733 176.600 0.014 0.000 0.988 50 E CA -0.000 56.418 56.400 0.031 0.000 0.834 50 E CB -0.123 29.592 29.700 0.024 0.000 0.772 50 E HN 0.442 nan 8.360 nan 0.000 0.479 51 L N 1.417 122.646 121.223 0.009 0.000 2.578 51 L HA -0.111 4.227 4.340 -0.003 0.000 0.279 51 L C 1.513 178.360 176.870 -0.037 0.000 1.227 51 L CA -0.343 54.482 54.840 -0.025 0.000 0.900 51 L CB 0.254 42.285 42.059 -0.048 0.000 1.144 51 L HN 0.214 nan 8.230 nan 0.000 0.496 52 L N 4.088 125.284 121.223 -0.045 0.000 2.012 52 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 52 L C 2.322 179.170 176.870 -0.036 0.000 1.073 52 L CA 1.909 56.728 54.840 -0.033 0.000 0.748 52 L CB -0.446 41.591 42.059 -0.037 0.000 0.891 52 L HN 0.568 nan 8.230 nan 0.000 0.431 53 K N -1.123 119.212 120.400 -0.109 0.000 2.147 53 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 53 K C 1.922 178.521 176.600 -0.001 0.000 1.049 53 K CA 1.400 57.605 56.287 -0.136 0.000 0.936 53 K CB -0.209 31.984 32.500 -0.512 0.000 0.722 53 K HN 0.297 nan 8.250 nan 0.000 0.446 54 V N 1.618 121.467 119.914 -0.109 0.000 2.307 54 V HA -0.244 3.874 4.120 -0.003 0.000 0.245 54 V C 2.199 178.295 176.094 0.003 0.000 1.045 54 V CA 1.637 63.864 62.300 -0.122 0.000 1.024 54 V CB -0.456 31.272 31.823 -0.158 0.000 0.651 54 V HN 0.338 nan 8.190 nan 0.000 0.449 55 Q N -0.272 119.538 119.800 0.016 0.000 2.124 55 Q HA -0.258 4.080 4.340 -0.003 0.000 0.202 55 Q C 2.344 178.367 176.000 0.039 0.000 0.977 55 Q CA 1.861 57.683 55.803 0.031 0.000 0.850 55 Q CB -0.159 28.593 28.738 0.024 0.000 0.901 55 Q HN 0.740 nan 8.270 nan 0.000 0.429 56 E N 0.636 120.876 120.200 0.067 0.000 2.072 56 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 56 E C 1.965 178.602 176.600 0.062 0.000 0.985 56 E CA 0.620 57.074 56.400 0.088 0.000 0.801 56 E CB 0.014 29.817 29.700 0.171 0.000 0.750 56 E HN 0.207 nan 8.360 nan 0.000 0.452 57 L N 1.358 122.643 121.223 0.103 0.000 2.083 57 L HA -0.173 4.164 4.340 -0.003 0.000 0.209 57 L C 1.963 178.814 176.870 -0.032 0.000 1.083 57 L CA 1.837 56.679 54.840 0.004 0.000 0.752 57 L CB -0.175 41.929 42.059 0.075 0.000 0.899 57 L HN -0.012 nan 8.230 nan 0.000 0.433 58 K N -0.997 119.403 120.400 -0.000 0.000 2.031 58 K HA -0.203 4.115 4.320 -0.003 0.000 0.205 58 K C 2.131 178.701 176.600 -0.050 0.000 1.049 58 K CA 1.618 57.894 56.287 -0.019 0.000 0.939 58 K CB -0.251 32.260 32.500 0.019 0.000 0.717 58 K HN 0.479 nan 8.250 nan 0.000 0.438 59 Q N 1.261 121.044 119.800 -0.029 0.000 2.084 59 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 59 Q C 2.020 177.985 176.000 -0.058 0.000 0.978 59 Q CA 1.433 57.215 55.803 -0.034 0.000 0.844 59 Q CB 0.134 28.864 28.738 -0.013 0.000 0.898 59 Q HN 0.201 nan 8.270 nan 0.000 0.426 60 R N -0.581 119.878 120.500 -0.068 0.000 2.092 60 R HA -0.068 4.270 4.340 -0.003 0.000 0.231 60 R C 2.320 178.546 176.300 -0.124 0.000 1.119 60 R CA 1.306 57.352 56.100 -0.089 0.000 0.970 60 R CB -0.108 30.129 30.300 -0.105 0.000 0.864 60 R HN 0.147 nan 8.270 nan 0.000 0.440 61 V N 0.368 120.182 119.914 -0.167 0.000 2.427 61 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 61 V C 2.059 178.000 176.094 -0.256 0.000 1.051 61 V CA 2.015 64.157 62.300 -0.263 0.000 1.048 61 V CB -0.402 31.176 31.823 -0.408 0.000 0.666 61 V HN 0.384 nan 8.190 nan 0.000 0.456 62 T N 0.884 115.326 114.554 -0.186 0.000 2.746 62 T HA -0.204 4.143 4.350 -0.003 0.000 0.267 62 T C 1.782 176.428 174.700 -0.090 0.000 1.039 62 T CA 1.920 63.939 62.100 -0.134 0.000 1.142 62 T CB -0.234 68.584 68.868 -0.084 0.000 0.866 62 T HN 0.735 nan 8.240 nan 0.000 0.444 63 K N 1.501 121.857 120.400 -0.074 0.000 2.366 63 K HA 0.365 4.683 4.320 -0.003 0.000 0.198 63 K C 0.922 177.494 176.600 -0.047 0.000 1.044 63 K CA 0.310 56.568 56.287 -0.048 0.000 0.973 63 K CB 0.027 32.505 32.500 -0.037 0.000 0.767 63 K HN 0.208 nan 8.250 nan 0.000 0.475 64 A N 3.037 125.815 122.820 -0.069 0.000 2.488 64 A HA 0.024 4.342 4.320 -0.003 0.000 0.249 64 A C 0.453 178.016 177.584 -0.036 0.000 1.083 64 A CA -0.141 51.862 52.037 -0.057 0.000 0.768 64 A CB 0.194 19.146 19.000 -0.080 0.000 1.017 64 A HN 0.516 nan 8.150 nan 0.000 0.496 65 D N 1.107 121.498 120.400 -0.015 0.000 2.347 65 D HA 0.330 4.968 4.640 -0.003 0.000 0.215 65 D C 0.342 176.652 176.300 0.016 0.000 0.976 65 D CA 1.039 55.042 54.000 0.004 0.000 0.884 65 D CB -0.047 40.758 40.800 0.009 0.000 0.915 65 D HN 0.887 nan 8.370 nan 0.000 0.526 66 A N -0.519 122.303 122.820 0.003 0.000 2.590 66 A HA 0.582 4.900 4.320 -0.003 0.000 0.294 66 A C -1.776 175.806 177.584 -0.004 0.000 1.046 66 A CA -0.870 51.174 52.037 0.012 0.000 0.684 66 A CB 0.649 19.660 19.000 0.017 0.000 1.279 66 A HN 0.097 nan 8.150 nan 0.000 0.415 67 I N 1.421 121.995 120.570 0.008 0.000 2.466 67 I HA 0.400 4.568 4.170 -0.003 0.000 0.289 67 I C -0.710 175.406 176.117 -0.001 0.000 1.026 67 I CA -1.044 60.261 61.300 0.009 0.000 1.078 67 I CB 2.148 40.184 38.000 0.059 0.000 1.249 67 I HN 0.350 nan 8.210 nan 0.000 0.429 68 V N 6.940 126.844 119.914 -0.018 0.000 2.353 68 V HA 0.192 4.310 4.120 -0.003 0.000 0.264 68 V C -0.109 175.975 176.094 -0.018 0.000 1.049 68 V CA -0.396 61.887 62.300 -0.029 0.000 0.896 68 V CB 1.176 32.976 31.823 -0.039 0.000 1.025 68 V HN 0.384 nan 8.190 nan 0.000 0.475 69 L N 7.505 128.716 121.223 -0.020 0.000 2.259 69 L HA 0.536 4.874 4.340 -0.003 0.000 0.288 69 L C -0.473 176.372 176.870 -0.041 0.000 1.051 69 L CA 0.224 55.051 54.840 -0.022 0.000 0.824 69 L CB 0.781 42.826 42.059 -0.023 0.000 1.206 69 L HN 0.451 nan 8.230 nan 0.000 0.429 70 L N 3.939 125.137 121.223 -0.041 0.000 2.334 70 L HA 0.771 5.109 4.340 -0.003 0.000 0.275 70 L C 0.194 177.018 176.870 -0.076 0.000 1.036 70 L CA 0.023 54.832 54.840 -0.052 0.000 0.807 70 L CB 1.755 43.791 42.059 -0.038 0.000 1.231 70 L HN 0.603 nan 8.230 nan 0.000 0.438 71 S N 1.917 117.559 115.700 -0.096 0.000 2.535 71 S HA 0.704 5.172 4.470 -0.003 0.000 0.272 71 S C -2.981 171.514 174.600 -0.174 0.000 1.149 71 S CA -1.058 57.053 58.200 -0.149 0.000 0.888 71 S CB 2.051 65.162 63.200 -0.148 0.000 1.110 71 S HN 0.318 nan 8.310 nan 0.000 0.463 72 P HA 0.254 nan 4.420 nan 0.000 0.277 72 P C -1.058 176.089 177.300 -0.256 0.000 1.240 72 P CA -0.266 62.669 63.100 -0.274 0.000 0.798 72 P CB 0.407 31.839 31.700 -0.446 0.000 0.979 73 E N 2.212 122.373 120.200 -0.065 0.000 2.070 73 E HA 0.106 4.453 4.350 -0.003 0.000 0.282 73 E C -1.111 175.601 176.600 0.186 0.000 1.104 73 E CA -0.253 56.156 56.400 0.015 0.000 0.876 73 E CB -0.278 29.439 29.700 0.028 0.000 1.055 73 E HN 0.410 nan 8.360 nan 0.000 0.401 74 Y N 4.356 124.601 120.300 -0.093 0.000 2.417 74 Y HA 0.143 4.690 4.550 -0.005 0.000 0.336 74 Y C -0.093 175.727 175.900 -0.134 0.000 0.961 74 Y CA -1.450 56.530 58.100 -0.199 0.000 1.215 74 Y CB 0.783 39.140 38.460 -0.171 0.000 1.120 74 Y HN 0.666 nan 8.280 nan 0.000 0.499 75 H N 1.301 120.441 119.070 0.117 0.000 2.692 75 H HA -0.190 4.364 4.556 -0.003 0.000 0.316 75 H C 0.716 176.075 175.328 0.052 0.000 1.176 75 H CA 0.620 56.702 56.048 0.056 0.000 1.142 75 H CB -1.732 28.052 29.762 0.038 0.000 1.475 75 H HN 0.849 nan 8.280 nan 0.000 0.423 76 S N -2.809 112.970 115.700 0.131 0.000 3.490 76 S HA -0.145 4.323 4.470 -0.003 0.000 0.301 76 S C 1.060 175.697 174.600 0.062 0.000 1.233 76 S CA 1.221 59.469 58.200 0.079 0.000 0.914 76 S CB -0.979 62.261 63.200 0.067 0.000 1.047 76 S HN 1.253 nan 8.310 nan 0.000 0.602 77 G N 0.079 108.922 108.800 0.072 0.000 2.708 77 G HA2 0.692 4.650 3.960 -0.003 0.000 0.289 77 G HA3 0.692 4.650 3.960 -0.003 0.000 0.289 77 G C -0.347 174.558 174.900 0.008 0.000 1.416 77 G CA -0.512 44.611 45.100 0.038 0.000 0.829 77 G HN 0.496 nan 8.290 nan 0.000 0.480 78 M N 0.475 120.056 119.600 -0.031 0.000 2.207 78 M HA 0.498 4.976 4.480 -0.003 0.000 0.311 78 M C 0.807 177.056 176.300 -0.085 0.000 1.127 78 M CA -0.249 55.000 55.300 -0.086 0.000 1.181 78 M CB 0.630 33.178 32.600 -0.086 0.000 1.409 78 M HN 0.682 nan 8.290 nan 0.000 0.461 79 S N 1.251 116.829 115.700 -0.204 0.000 2.573 79 S HA 0.259 4.727 4.470 -0.003 0.000 0.277 79 S C 1.081 175.679 174.600 -0.003 0.000 1.346 79 S CA -0.349 57.744 58.200 -0.179 0.000 1.034 79 S CB 0.741 63.718 63.200 -0.372 0.000 0.879 79 S HN 0.917 nan 8.310 nan 0.000 0.528 80 G N 1.266 110.126 108.800 0.100 0.000 2.422 80 G HA2 0.051 4.009 3.960 -0.003 0.000 0.218 80 G HA3 0.051 4.009 3.960 -0.003 0.000 0.218 80 G C 1.532 176.481 174.900 0.081 0.000 1.140 80 G CA 0.593 45.749 45.100 0.093 0.000 0.775 80 G HN 1.111 nan 8.290 nan 0.000 0.545 81 A N 0.523 123.393 122.820 0.084 0.000 1.902 81 A HA 0.024 4.342 4.320 -0.003 0.000 0.217 81 A C 2.336 179.965 177.584 0.076 0.000 1.181 81 A CA 1.706 53.797 52.037 0.090 0.000 0.623 81 A CB -0.441 18.608 19.000 0.082 0.000 0.818 81 A HN 0.431 nan 8.150 nan 0.000 0.443 82 L N -0.442 120.795 121.223 0.022 0.000 2.027 82 L HA -0.072 4.265 4.340 -0.003 0.000 0.206 82 L C 2.248 179.128 176.870 0.017 0.000 1.074 82 L CA 2.660 57.506 54.840 0.009 0.000 0.745 82 L CB -0.576 41.455 42.059 -0.046 0.000 0.898 82 L HN 0.307 nan 8.230 nan 0.000 0.433 83 K N 0.128 120.528 120.400 0.000 0.000 2.057 83 K HA -0.222 4.096 4.320 -0.003 0.000 0.207 83 K C 2.048 178.648 176.600 0.000 0.000 1.049 83 K CA 1.789 58.064 56.287 -0.019 0.000 0.931 83 K CB -0.666 31.821 32.500 -0.021 0.000 0.714 83 K HN 0.471 nan 8.250 nan 0.000 0.440 84 N N -0.035 118.698 118.700 0.056 0.000 2.104 84 N HA -0.149 4.589 4.740 -0.003 0.000 0.190 84 N C 1.465 177.102 175.510 0.212 0.000 1.024 84 N CA 1.862 54.975 53.050 0.106 0.000 0.853 84 N CB -0.398 38.194 38.487 0.175 0.000 1.008 84 N HN 0.273 nan 8.380 nan 0.000 0.424 85 A N 0.424 123.390 122.820 0.244 0.000 1.902 85 A HA -0.035 4.283 4.320 -0.003 0.000 0.217 85 A C 2.290 180.031 177.584 0.262 0.000 1.181 85 A CA 1.075 53.311 52.037 0.332 0.000 0.623 85 A CB -0.806 18.317 19.000 0.205 0.000 0.818 85 A HN 0.380 nan 8.150 nan 0.000 0.443 86 L N -0.461 120.827 121.223 0.108 0.000 2.191 86 L HA -0.169 4.169 4.340 -0.003 0.000 0.212 86 L C 1.682 178.519 176.870 -0.056 0.000 1.103 86 L CA 1.132 55.995 54.840 0.037 0.000 0.769 86 L CB -0.638 41.373 42.059 -0.080 0.000 0.908 86 L HN 0.272 nan 8.230 nan 0.000 0.438 87 D N -0.142 120.151 120.400 -0.178 0.000 2.264 87 D HA -0.140 4.498 4.640 -0.003 0.000 0.208 87 D C 1.974 177.802 176.300 -0.786 0.000 0.966 87 D CA 1.189 54.869 54.000 -0.533 0.000 0.864 87 D CB -0.071 40.317 40.800 -0.686 0.000 0.933 87 D HN 0.264 nan 8.370 nan 0.000 0.499 88 F N 0.249 120.006 119.950 -0.323 0.000 2.407 88 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 88 F C 1.361 177.131 175.800 -0.050 0.000 1.097 88 F CA 0.316 58.241 58.000 -0.125 0.000 1.422 88 F CB 0.153 39.194 39.000 0.069 0.000 1.067 88 F HN -0.152 nan 8.300 nan 0.000 0.539 89 L N -1.434 119.865 121.223 0.125 0.000 2.492 89 L HA 0.560 4.898 4.340 -0.003 0.000 0.263 89 L C 0.351 177.277 176.870 0.092 0.000 1.062 89 L CA -0.658 54.275 54.840 0.155 0.000 0.817 89 L CB 1.345 43.579 42.059 0.292 0.000 1.441 89 L HN -0.085 nan 8.230 nan 0.000 0.493 90 S N -2.365 113.427 115.700 0.153 0.000 2.757 90 S HA 0.158 4.626 4.470 -0.003 0.000 0.285 90 S C 0.379 175.087 174.600 0.179 0.000 1.196 90 S CA 0.011 58.276 58.200 0.110 0.000 0.856 90 S CB 0.916 64.157 63.200 0.069 0.000 1.212 90 S HN 0.620 nan 8.310 nan 0.000 0.516 91 S N -0.270 115.513 115.700 0.137 0.000 2.469 91 S HA -0.112 4.356 4.470 -0.003 0.000 0.238 91 S C 1.406 176.064 174.600 0.097 0.000 0.998 91 S CA 1.333 59.633 58.200 0.166 0.000 0.957 91 S CB -0.776 62.571 63.200 0.245 0.000 0.764 91 S HN 0.765 nan 8.310 nan 0.000 0.514 92 E N 0.965 121.209 120.200 0.073 0.000 2.110 92 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 92 E C 1.845 178.449 176.600 0.007 0.000 0.988 92 E CA 1.343 57.763 56.400 0.033 0.000 0.804 92 E CB -0.068 29.653 29.700 0.035 0.000 0.745 92 E HN 0.641 nan 8.360 nan 0.000 0.458 93 Q N -1.316 118.483 119.800 -0.002 0.000 2.339 93 Q HA 0.091 4.429 4.340 -0.003 0.000 0.205 93 Q C 1.084 176.941 176.000 -0.238 0.000 0.925 93 Q CA 0.701 56.420 55.803 -0.141 0.000 0.898 93 Q CB 0.222 28.821 28.738 -0.232 0.000 1.013 93 Q HN 0.270 nan 8.270 nan 0.000 0.504 94 F N 1.048 120.986 119.950 -0.019 0.000 2.717 94 F HA 0.157 4.682 4.527 -0.004 0.000 0.295 94 F C 0.369 176.141 175.800 -0.045 0.000 1.117 94 F CA -0.560 57.425 58.000 -0.025 0.000 1.361 94 F CB 0.474 39.455 39.000 -0.032 0.000 1.112 94 F HN -0.173 nan 8.300 nan 0.000 0.594 95 K N 0.451 120.878 120.400 0.045 0.000 2.453 95 K HA -0.122 4.196 4.320 -0.003 0.000 0.280 95 K C -0.610 175.846 176.600 -0.240 0.000 1.045 95 K CA 0.051 56.194 56.287 -0.239 0.000 1.059 95 K CB -0.204 31.997 32.500 -0.499 0.000 0.901 95 K HN 0.277 nan 8.250 nan 0.000 0.475 96 Y N -1.203 119.175 120.300 0.130 0.000 4.916 96 Y HA -0.270 4.278 4.550 -0.003 0.000 0.247 96 Y C 0.017 175.976 175.900 0.098 0.000 0.962 96 Y CA 1.096 59.255 58.100 0.099 0.000 1.933 96 Y CB -2.107 36.391 38.460 0.064 0.000 1.451 96 Y HN 0.752 nan 8.280 nan 0.000 0.539 97 K N 3.276 123.794 120.400 0.196 0.000 2.402 97 K HA 0.276 4.594 4.320 -0.003 0.000 0.285 97 K C -2.636 174.049 176.600 0.142 0.000 1.054 97 K CA -1.684 54.694 56.287 0.151 0.000 1.001 97 K CB 0.513 33.091 32.500 0.131 0.000 0.946 97 K HN -0.071 nan 8.250 nan 0.000 0.473 98 P HA -0.005 nan 4.420 nan 0.000 0.267 98 P C -1.177 176.143 177.300 0.034 0.000 1.209 98 P CA -0.161 62.987 63.100 0.080 0.000 0.763 98 P CB 0.798 32.567 31.700 0.115 0.000 0.816 99 V N 2.981 122.880 119.914 -0.025 0.000 2.733 99 V HA 0.692 4.810 4.120 -0.003 0.000 0.306 99 V C -0.241 175.799 176.094 -0.090 0.000 1.084 99 V CA -0.845 61.442 62.300 -0.022 0.000 0.905 99 V CB 2.137 33.972 31.823 0.022 0.000 1.010 99 V HN 0.570 nan 8.190 nan 0.000 0.424 100 A N 5.350 128.124 122.820 -0.075 0.000 2.330 100 A HA 0.925 5.243 4.320 -0.003 0.000 0.327 100 A C -0.957 176.582 177.584 -0.074 0.000 1.155 100 A CA -0.555 51.426 52.037 -0.095 0.000 0.803 100 A CB 0.963 19.909 19.000 -0.091 0.000 1.208 100 A HN 0.798 nan 8.150 nan 0.000 0.477 101 L N 2.499 123.673 121.223 -0.081 0.000 2.295 101 L HA 0.620 4.958 4.340 -0.003 0.000 0.285 101 L C -0.616 176.216 176.870 -0.064 0.000 1.035 101 L CA -0.396 54.401 54.840 -0.071 0.000 0.806 101 L CB 1.397 43.410 42.059 -0.077 0.000 1.214 101 L HN 0.684 nan 8.230 nan 0.000 0.426 102 L N 3.265 124.453 121.223 -0.058 0.000 2.441 102 L HA 0.771 5.109 4.340 -0.003 0.000 0.270 102 L C -0.736 176.101 176.870 -0.055 0.000 0.973 102 L CA -0.225 54.583 54.840 -0.054 0.000 0.842 102 L CB 1.693 43.725 42.059 -0.044 0.000 1.239 102 L HN 0.746 nan 8.230 nan 0.000 0.406 103 A N 4.549 127.338 122.820 -0.052 0.000 2.337 103 A HA 0.777 5.095 4.320 -0.003 0.000 0.329 103 A C -1.105 176.457 177.584 -0.038 0.000 1.146 103 A CA -0.492 51.514 52.037 -0.052 0.000 0.800 103 A CB 1.783 20.755 19.000 -0.046 0.000 1.220 103 A HN 0.419 nan 8.150 nan 0.000 0.472 104 V N 2.416 122.307 119.914 -0.039 0.000 2.293 104 V HA 0.570 4.688 4.120 -0.003 0.000 0.275 104 V C 0.633 176.727 176.094 0.001 0.000 1.021 104 V CA -0.191 62.101 62.300 -0.014 0.000 0.815 104 V CB 0.576 32.389 31.823 -0.018 0.000 1.025 104 V HN 1.139 nan 8.190 nan 0.000 0.448 105 A N 3.524 126.356 122.820 0.020 0.000 2.264 105 A HA 0.761 5.079 4.320 -0.003 0.000 0.304 105 A C 1.331 178.937 177.584 0.037 0.000 1.100 105 A CA 0.190 52.245 52.037 0.030 0.000 0.839 105 A CB 1.112 20.128 19.000 0.028 0.000 1.121 105 A HN 0.893 nan 8.150 nan 0.000 0.496 106 G N -0.577 108.245 108.800 0.036 0.000 2.887 106 G HA2 0.438 4.396 3.960 -0.003 0.000 0.211 106 G HA3 0.438 4.396 3.960 -0.003 0.000 0.211 106 G C 0.548 175.460 174.900 0.019 0.000 1.152 106 G CA 0.781 45.898 45.100 0.029 0.000 0.769 106 G HN 1.200 nan 8.290 nan 0.000 0.541 107 G N -1.504 107.308 108.800 0.021 0.000 2.658 107 G HA2 0.476 4.434 3.960 -0.003 0.000 0.292 107 G HA3 0.476 4.434 3.960 -0.003 0.000 0.292 107 G C 1.010 175.920 174.900 0.017 0.000 1.320 107 G CA 0.224 45.333 45.100 0.015 0.000 0.933 107 G HN 0.251 nan 8.290 nan 0.000 0.476 108 G N 0.819 109.626 108.800 0.011 0.000 2.719 108 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.219 108 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.219 108 G C 1.191 176.102 174.900 0.019 0.000 1.234 108 G CA 1.662 46.770 45.100 0.012 0.000 0.788 108 G HN 0.799 nan 8.290 nan 0.000 0.619 109 K N 1.097 121.507 120.400 0.017 0.000 2.811 109 K HA 0.507 4.824 4.320 -0.003 0.000 0.217 109 K C 0.592 177.202 176.600 0.017 0.000 1.115 109 K CA -0.169 56.127 56.287 0.017 0.000 1.179 109 K CB 0.167 32.675 32.500 0.013 0.000 0.994 109 K HN 0.335 nan 8.250 nan 0.000 0.464 110 G N -1.084 107.728 108.800 0.020 0.000 2.502 110 G HA2 0.491 4.449 3.960 -0.003 0.000 0.305 110 G HA3 0.491 4.449 3.960 -0.003 0.000 0.305 110 G C 0.653 175.563 174.900 0.016 0.000 1.190 110 G CA -0.301 44.811 45.100 0.021 0.000 0.933 110 G HN 0.490 nan 8.290 nan 0.000 0.503 111 G N -0.671 108.135 108.800 0.011 0.000 2.424 111 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.207 111 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.207 111 G C 1.365 176.260 174.900 -0.009 0.000 1.061 111 G CA 0.439 45.539 45.100 -0.001 0.000 0.657 111 G HN 0.513 nan 8.290 nan 0.000 0.508 112 I N 2.234 122.801 120.570 -0.005 0.000 2.163 112 I HA -0.142 4.026 4.170 -0.003 0.000 0.243 112 I C 2.498 178.608 176.117 -0.012 0.000 1.085 112 I CA 2.160 63.454 61.300 -0.010 0.000 1.347 112 I CB -1.179 36.818 38.000 -0.005 0.000 1.044 112 I HN 0.293 nan 8.210 nan 0.000 0.408 113 N N 1.181 119.879 118.700 -0.004 0.000 2.084 113 N HA -0.111 4.627 4.740 -0.003 0.000 0.190 113 N C 1.944 177.448 175.510 -0.010 0.000 1.030 113 N CA 1.677 54.726 53.050 -0.002 0.000 0.849 113 N CB -0.368 38.125 38.487 0.012 0.000 1.012 113 N HN 0.362 nan 8.380 nan 0.000 0.423 114 A N 1.451 124.264 122.820 -0.012 0.000 1.883 114 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 114 A C 2.419 179.977 177.584 -0.043 0.000 1.186 114 A CA 1.040 53.060 52.037 -0.028 0.000 0.624 114 A CB -0.844 18.134 19.000 -0.037 0.000 0.822 114 A HN 0.222 nan 8.150 nan 0.000 0.444 115 L N -0.421 120.778 121.223 -0.041 0.000 2.017 115 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 115 L C 2.448 179.287 176.870 -0.051 0.000 1.073 115 L CA 1.359 56.170 54.840 -0.049 0.000 0.745 115 L CB -0.755 41.278 42.059 -0.043 0.000 0.894 115 L HN 0.377 nan 8.230 nan 0.000 0.432 116 N N 0.295 118.970 118.700 -0.041 0.000 2.036 116 N HA -0.262 4.476 4.740 -0.003 0.000 0.195 116 N C 1.579 177.058 175.510 -0.052 0.000 1.037 116 N CA 1.745 54.770 53.050 -0.042 0.000 0.855 116 N CB -0.713 37.756 38.487 -0.030 0.000 1.033 116 N HN 0.392 nan 8.380 nan 0.000 0.423 117 N N 0.229 118.900 118.700 -0.047 0.000 2.061 117 N HA -0.153 4.585 4.740 -0.003 0.000 0.193 117 N C 1.709 177.172 175.510 -0.079 0.000 1.030 117 N CA 1.263 54.280 53.050 -0.056 0.000 0.856 117 N CB 0.004 38.466 38.487 -0.041 0.000 1.023 117 N HN 0.186 nan 8.380 nan 0.000 0.424 118 M N 0.246 119.797 119.600 -0.082 0.000 2.086 118 M HA -0.137 4.341 4.480 -0.003 0.000 0.261 118 M C 2.483 178.711 176.300 -0.119 0.000 1.067 118 M CA 1.311 56.548 55.300 -0.104 0.000 1.116 118 M CB -0.288 32.255 32.600 -0.095 0.000 1.348 118 M HN 0.143 nan 8.290 nan 0.000 0.407 119 R N 0.049 120.490 120.500 -0.099 0.000 2.073 119 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 119 R C 2.004 178.238 176.300 -0.111 0.000 1.134 119 R CA 2.156 58.196 56.100 -0.100 0.000 0.952 119 R CB -0.416 29.837 30.300 -0.078 0.000 0.850 119 R HN 0.290 nan 8.270 nan 0.000 0.433 120 T N 0.433 114.927 114.554 -0.099 0.000 2.665 120 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 120 T C 1.836 176.451 174.700 -0.143 0.000 1.035 120 T CA 1.642 63.679 62.100 -0.106 0.000 1.151 120 T CB -0.249 68.568 68.868 -0.085 0.000 0.862 120 T HN 0.056 nan 8.240 nan 0.000 0.438 121 V N 1.415 121.238 119.914 -0.153 0.000 2.307 121 V HA -0.140 3.978 4.120 -0.003 0.000 0.245 121 V C 2.612 178.549 176.094 -0.261 0.000 1.045 121 V CA 1.323 63.507 62.300 -0.195 0.000 1.024 121 V CB -0.526 31.186 31.823 -0.184 0.000 0.651 121 V HN 0.417 nan 8.190 nan 0.000 0.449 122 M N -0.541 118.903 119.600 -0.260 0.000 2.149 122 M HA -0.116 4.362 4.480 -0.003 0.000 0.261 122 M C 2.304 178.458 176.300 -0.243 0.000 1.064 122 M CA 1.619 56.737 55.300 -0.304 0.000 1.102 122 M CB -1.187 31.275 32.600 -0.230 0.000 1.369 122 M HN 0.286 nan 8.290 nan 0.000 0.408 123 R N -0.396 119.985 120.500 -0.198 0.000 2.092 123 R HA -0.013 4.325 4.340 -0.003 0.000 0.231 123 R C 2.292 178.388 176.300 -0.340 0.000 1.119 123 R CA 1.449 57.433 56.100 -0.193 0.000 0.970 123 R CB -1.684 28.533 30.300 -0.139 0.000 0.864 123 R HN 0.478 nan 8.270 nan 0.000 0.440 124 G N 0.929 109.531 108.800 -0.330 0.000 2.450 124 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.220 124 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.220 124 G C 1.245 175.838 174.900 -0.511 0.000 1.130 124 G CA 1.115 45.976 45.100 -0.398 0.000 0.760 124 G HN 0.341 nan 8.290 nan 0.000 0.557 125 V N -4.308 115.372 119.914 -0.391 0.000 3.444 125 V HA 0.415 4.533 4.120 -0.003 0.000 0.308 125 V C 0.787 176.835 176.094 -0.077 0.000 1.371 125 V CA -0.858 61.301 62.300 -0.235 0.000 1.141 125 V CB -1.628 30.073 31.823 -0.203 0.000 1.037 125 V HN 0.455 nan 8.190 nan 0.000 0.433 126 Y N -0.748 119.497 120.300 -0.091 0.000 3.929 126 Y HA -0.214 4.334 4.550 -0.004 0.000 0.225 126 Y C 1.197 177.053 175.900 -0.073 0.000 1.200 126 Y CA 0.178 58.220 58.100 -0.096 0.000 1.791 126 Y CB -1.897 36.464 38.460 -0.165 0.000 1.561 126 Y HN 0.654 nan 8.280 nan 0.000 0.657 127 A N 0.599 123.448 122.820 0.049 0.000 2.386 127 A HA 0.427 4.744 4.320 -0.003 0.000 0.248 127 A C 0.513 178.145 177.584 0.080 0.000 1.082 127 A CA -0.038 52.055 52.037 0.094 0.000 0.789 127 A CB 0.339 19.372 19.000 0.056 0.000 1.025 127 A HN 0.382 nan 8.150 nan 0.000 0.490 128 N N 1.558 120.324 118.700 0.109 0.000 2.767 128 N HA 0.307 5.045 4.740 -0.003 0.000 0.238 128 N C -0.858 174.636 175.510 -0.027 0.000 1.083 128 N CA -0.182 52.922 53.050 0.090 0.000 0.964 128 N CB 0.048 38.641 38.487 0.176 0.000 1.252 128 N HN 0.281 nan 8.380 nan 0.000 0.512 129 V N 4.903 124.778 119.914 -0.065 0.000 2.508 129 V HA 0.151 4.269 4.120 -0.003 0.000 0.281 129 V C 1.278 177.220 176.094 -0.254 0.000 1.041 129 V CA -0.738 61.479 62.300 -0.137 0.000 1.016 129 V CB 0.011 31.771 31.823 -0.105 0.000 0.984 129 V HN 0.485 nan 8.190 nan 0.000 0.478 130 I N 3.632 123.969 120.570 -0.389 0.000 2.720 130 I HA 0.307 4.475 4.170 -0.003 0.000 0.287 130 I C -1.527 174.418 176.117 -0.287 0.000 1.090 130 I CA -1.601 59.343 61.300 -0.595 0.000 1.384 130 I CB 0.409 37.999 38.000 -0.683 0.000 1.420 130 I HN 0.346 nan 8.210 nan 0.000 0.575 131 P HA -0.148 nan 4.420 nan 0.000 0.215 131 P C -0.036 177.220 177.300 -0.072 0.000 1.157 131 P CA 1.354 64.406 63.100 -0.080 0.000 0.868 131 P CB 0.018 31.714 31.700 -0.007 0.000 0.788 132 K N 1.281 121.636 120.400 -0.074 0.000 2.412 132 K HA 0.040 4.358 4.320 -0.003 0.000 0.284 132 K C 0.169 176.726 176.600 -0.071 0.000 1.046 132 K CA 0.057 56.311 56.287 -0.055 0.000 0.999 132 K CB -0.158 32.320 32.500 -0.038 0.000 0.941 132 K HN 0.168 nan 8.250 nan 0.000 0.474 133 Q N 3.340 123.106 119.800 -0.058 0.000 2.433 133 Q HA 0.620 4.958 4.340 -0.003 0.000 0.279 133 Q C -1.551 174.417 176.000 -0.053 0.000 1.105 133 Q CA -1.355 54.412 55.803 -0.060 0.000 0.815 133 Q CB 1.712 30.415 28.738 -0.060 0.000 1.403 133 Q HN 0.434 nan 8.270 nan 0.000 0.435 134 L N 0.954 122.143 121.223 -0.056 0.000 2.388 134 L HA 0.668 5.006 4.340 -0.003 0.000 0.264 134 L C -1.741 175.092 176.870 -0.061 0.000 0.998 134 L CA -0.753 54.050 54.840 -0.062 0.000 0.817 134 L CB 2.629 44.646 42.059 -0.070 0.000 1.338 134 L HN 0.659 nan 8.230 nan 0.000 0.414 135 V N 5.289 125.164 119.914 -0.066 0.000 2.487 135 V HA 0.506 4.624 4.120 -0.003 0.000 0.298 135 V C -0.356 175.698 176.094 -0.068 0.000 1.028 135 V CA -0.561 61.711 62.300 -0.047 0.000 0.860 135 V CB 1.704 33.517 31.823 -0.017 0.000 0.991 135 V HN 0.585 nan 8.190 nan 0.000 0.427 136 L N 5.871 127.074 121.223 -0.033 0.000 2.317 136 L HA 0.619 4.957 4.340 -0.003 0.000 0.281 136 L C -0.475 176.490 176.870 0.158 0.000 1.024 136 L CA -0.441 54.411 54.840 0.020 0.000 0.810 136 L CB 1.621 43.675 42.059 -0.009 0.000 1.240 136 L HN 0.410 nan 8.230 nan 0.000 0.427 137 L N 3.221 124.684 121.223 0.399 0.000 2.331 137 L HA 0.426 4.764 4.340 -0.003 0.000 0.268 137 L C -1.536 175.377 176.870 0.072 0.000 1.015 137 L CA -1.751 53.189 54.840 0.166 0.000 0.807 137 L CB 1.184 43.292 42.059 0.081 0.000 1.293 137 L HN 0.301 nan 8.230 nan 0.000 0.451 138 P HA -0.171 nan 4.420 nan 0.000 0.220 138 P C 1.510 178.773 177.300 -0.062 0.000 1.144 138 P CA 0.788 63.880 63.100 -0.014 0.000 0.800 138 P CB 0.265 31.957 31.700 -0.014 0.000 0.772 139 V N -1.163 118.657 119.914 -0.157 0.000 2.970 139 V HA -0.184 3.934 4.120 -0.003 0.000 0.260 139 V C 1.427 177.356 176.094 -0.275 0.000 1.100 139 V CA 1.812 63.967 62.300 -0.241 0.000 1.122 139 V CB -1.111 30.512 31.823 -0.333 0.000 0.721 139 V HN 0.232 nan 8.190 nan 0.000 0.483 140 H N -0.846 118.205 119.070 -0.033 0.000 2.539 140 H HA 0.348 4.902 4.556 -0.004 0.000 0.269 140 H C -0.000 175.288 175.328 -0.067 0.000 0.980 140 H CA -0.151 55.866 56.048 -0.051 0.000 1.152 140 H CB 0.430 30.162 29.762 -0.050 0.000 1.407 140 H HN 0.248 nan 8.280 nan 0.000 0.564 141 I N 1.215 121.803 120.570 0.029 0.000 2.436 141 I HA 0.091 4.259 4.170 -0.003 0.000 0.289 141 I C -0.418 175.692 176.117 -0.011 0.000 1.010 141 I CA -0.812 60.489 61.300 0.002 0.000 1.098 141 I CB 1.695 39.702 38.000 0.012 0.000 1.266 141 I HN 0.080 nan 8.210 nan 0.000 0.434 142 D N 6.439 126.829 120.400 -0.017 0.000 2.499 142 D HA 0.207 4.845 4.640 -0.003 0.000 0.225 142 D C 1.053 177.354 176.300 0.003 0.000 1.124 142 D CA -0.288 53.706 54.000 -0.010 0.000 0.938 142 D CB 1.148 41.939 40.800 -0.014 0.000 1.014 142 D HN 0.246 nan 8.370 nan 0.000 0.517 143 V N 3.410 123.330 119.914 0.009 0.000 2.332 143 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 143 V C 2.355 178.463 176.094 0.022 0.000 1.055 143 V CA 1.827 64.140 62.300 0.022 0.000 1.038 143 V CB -0.409 31.431 31.823 0.029 0.000 0.651 143 V HN 0.608 nan 8.190 nan 0.000 0.450 144 E N 0.448 120.657 120.200 0.015 0.000 2.085 144 E HA -0.244 4.103 4.350 -0.003 0.000 0.194 144 E C 1.519 178.128 176.600 0.015 0.000 0.994 144 E CA 1.572 57.980 56.400 0.014 0.000 0.801 144 E CB -0.040 29.665 29.700 0.009 0.000 0.743 144 E HN 0.592 nan 8.360 nan 0.000 0.453 145 N N -0.222 118.486 118.700 0.013 0.000 2.270 145 N HA 0.127 4.865 4.740 -0.003 0.000 0.198 145 N C -0.408 175.116 175.510 0.022 0.000 1.117 145 N CA 0.775 53.834 53.050 0.016 0.000 0.845 145 N CB 0.996 39.490 38.487 0.012 0.000 0.980 145 N HN 0.224 nan 8.380 nan 0.000 0.486 146 A N 0.096 122.931 122.820 0.024 0.000 2.362 146 A HA -0.163 4.155 4.320 -0.003 0.000 0.290 146 A C 0.464 178.072 177.584 0.040 0.000 1.441 146 A CA 1.481 53.538 52.037 0.033 0.000 0.743 146 A CB -1.980 17.043 19.000 0.037 0.000 1.125 146 A HN 0.335 nan 8.150 nan 0.000 0.378 147 T N -1.944 112.623 114.554 0.021 0.000 2.677 147 T HA 0.603 4.951 4.350 -0.003 0.000 0.305 147 T C -0.212 174.443 174.700 -0.074 0.000 1.569 147 T CA 0.316 62.422 62.100 0.009 0.000 0.984 147 T CB 1.040 69.928 68.868 0.033 0.000 1.629 147 T HN 1.838 nan 8.240 nan 0.000 0.494 148 V N 0.880 120.659 119.914 -0.225 0.000 2.716 148 V HA 0.980 5.097 4.120 -0.003 0.000 0.304 148 V C 0.635 176.616 176.094 -0.188 0.000 1.053 148 V CA -0.565 61.577 62.300 -0.262 0.000 0.984 148 V CB 0.668 32.191 31.823 -0.500 0.000 1.021 148 V HN 1.209 nan 8.190 nan 0.000 0.467 149 A N 1.744 124.508 122.820 -0.094 0.000 2.366 149 A HA 0.374 4.692 4.320 -0.003 0.000 0.249 149 A C 1.119 178.674 177.584 -0.049 0.000 1.084 149 A CA -0.219 51.790 52.037 -0.047 0.000 0.794 149 A CB 0.071 19.067 19.000 -0.007 0.000 1.034 149 A HN 0.976 nan 8.150 nan 0.000 0.491 150 E N 1.165 121.352 120.200 -0.022 0.000 2.153 150 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 150 E C 1.435 178.043 176.600 0.012 0.000 0.988 150 E CA 1.519 57.915 56.400 -0.006 0.000 0.811 150 E CB -0.238 29.465 29.700 0.006 0.000 0.746 150 E HN 0.858 nan 8.360 nan 0.000 0.466 151 N N 0.824 119.544 118.700 0.034 0.000 2.443 151 N HA -0.152 4.586 4.740 -0.003 0.000 0.184 151 N C 1.502 177.052 175.510 0.066 0.000 1.037 151 N CA 0.718 53.806 53.050 0.063 0.000 0.896 151 N CB -0.180 38.361 38.487 0.089 0.000 0.959 151 N HN 0.174 nan 8.380 nan 0.000 0.442 152 I N -0.640 119.952 120.570 0.037 0.000 4.181 152 I HA 0.172 4.340 4.170 -0.003 0.000 0.331 152 I C 1.509 177.597 176.117 -0.048 0.000 1.312 152 I CA -0.003 61.266 61.300 -0.050 0.000 1.146 152 I CB 0.147 38.064 38.000 -0.139 0.000 1.074 152 I HN -0.101 nan 8.210 nan 0.000 0.402 153 K N 0.338 120.721 120.400 -0.028 0.000 2.152 153 K HA -0.247 4.071 4.320 -0.003 0.000 0.206 153 K C 1.805 178.465 176.600 0.099 0.000 1.048 153 K CA 1.771 58.080 56.287 0.036 0.000 0.933 153 K CB -0.049 32.489 32.500 0.063 0.000 0.721 153 K HN 0.415 nan 8.250 nan 0.000 0.447 154 E N 0.344 120.580 120.200 0.059 0.000 2.112 154 E HA -0.088 4.260 4.350 -0.003 0.000 0.190 154 E C 1.769 178.398 176.600 0.047 0.000 0.979 154 E CA 0.749 57.186 56.400 0.062 0.000 0.814 154 E CB 0.251 29.977 29.700 0.043 0.000 0.762 154 E HN 0.112 nan 8.360 nan 0.000 0.460 155 S N 0.644 116.352 115.700 0.014 0.000 2.348 155 S HA -0.141 4.327 4.470 -0.003 0.000 0.221 155 S C 1.936 176.539 174.600 0.005 0.000 1.033 155 S CA 1.056 59.249 58.200 -0.012 0.000 1.010 155 S CB -0.214 62.946 63.200 -0.067 0.000 0.891 155 S HN 0.293 nan 8.310 nan 0.000 0.442 156 I N 1.666 122.253 120.570 0.029 0.000 2.208 156 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 156 I C 2.547 178.722 176.117 0.097 0.000 1.097 156 I CA 1.318 62.662 61.300 0.074 0.000 1.363 156 I CB -0.354 37.746 38.000 0.167 0.000 1.051 156 I HN 0.301 nan 8.210 nan 0.000 0.413 157 K N 1.517 122.011 120.400 0.157 0.000 2.032 157 K HA -0.227 4.091 4.320 -0.003 0.000 0.209 157 K C 1.901 178.537 176.600 0.060 0.000 1.048 157 K CA 1.814 58.212 56.287 0.186 0.000 0.927 157 K CB -0.067 32.561 32.500 0.214 0.000 0.712 157 K HN 0.334 nan 8.250 nan 0.000 0.441 158 E N 0.504 120.730 120.200 0.043 0.000 2.150 158 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 158 E C 1.996 178.590 176.600 -0.009 0.000 0.985 158 E CA 0.849 57.260 56.400 0.019 0.000 0.814 158 E CB -0.063 29.649 29.700 0.021 0.000 0.752 158 E HN 0.231 nan 8.360 nan 0.000 0.466 159 L N 0.577 121.785 121.223 -0.025 0.000 2.005 159 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 159 L C 2.218 179.037 176.870 -0.086 0.000 1.072 159 L CA 1.375 56.185 54.840 -0.050 0.000 0.744 159 L CB -0.328 41.700 42.059 -0.051 0.000 0.895 159 L HN -0.063 nan 8.230 nan 0.000 0.433 160 V N -0.071 119.753 119.914 -0.150 0.000 2.332 160 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 160 V C 2.515 178.498 176.094 -0.186 0.000 1.055 160 V CA 2.150 64.289 62.300 -0.268 0.000 1.038 160 V CB -0.703 30.721 31.823 -0.665 0.000 0.651 160 V HN 0.522 nan 8.190 nan 0.000 0.450 161 E N -0.209 119.919 120.200 -0.119 0.000 2.077 161 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 161 E C 2.266 178.872 176.600 0.010 0.000 0.989 161 E CA 1.410 57.787 56.400 -0.039 0.000 0.800 161 E CB -0.135 29.568 29.700 0.005 0.000 0.746 161 E HN 0.730 nan 8.360 nan 0.000 0.452 162 E N 0.756 120.970 120.200 0.024 0.000 2.150 162 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 162 E C 2.089 178.778 176.600 0.147 0.000 0.985 162 E CA 0.498 56.957 56.400 0.098 0.000 0.814 162 E CB 0.055 29.802 29.700 0.078 0.000 0.752 162 E HN 0.112 nan 8.360 nan 0.000 0.466 163 L N 0.588 121.834 121.223 0.037 0.000 2.027 163 L HA -0.120 4.218 4.340 -0.003 0.000 0.206 163 L C 2.268 179.186 176.870 0.081 0.000 1.074 163 L CA 1.931 56.789 54.840 0.030 0.000 0.745 163 L CB -0.596 41.434 42.059 -0.047 0.000 0.898 163 L HN 0.026 nan 8.230 nan 0.000 0.433 164 S N -0.395 115.322 115.700 0.029 0.000 2.374 164 S HA -0.307 4.161 4.470 -0.003 0.000 0.227 164 S C 1.968 176.605 174.600 0.062 0.000 1.037 164 S CA 2.021 60.239 58.200 0.030 0.000 1.024 164 S CB -0.578 62.623 63.200 0.002 0.000 0.861 164 S HN 0.596 nan 8.310 nan 0.000 0.456 165 M N 0.200 119.847 119.600 0.079 0.000 2.080 165 M HA -0.129 4.348 4.480 -0.003 0.000 0.260 165 M C 1.697 178.024 176.300 0.045 0.000 1.068 165 M CA 1.685 57.017 55.300 0.053 0.000 1.109 165 M CB -0.247 32.387 32.600 0.056 0.000 1.342 165 M HN 0.239 nan 8.290 nan 0.000 0.405 166 F N 0.420 120.365 119.950 -0.008 0.000 2.134 166 F HA -0.122 4.403 4.527 -0.003 0.000 0.299 166 F C 2.575 178.377 175.800 0.002 0.000 1.097 166 F CA 1.678 59.678 58.000 -0.000 0.000 1.264 166 F CB -0.830 38.173 39.000 0.005 0.000 1.001 166 F HN 0.263 nan 8.300 nan 0.000 0.479 167 A N -0.262 122.666 122.820 0.180 0.000 1.940 167 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 167 A C 2.208 179.821 177.584 0.049 0.000 1.176 167 A CA 1.807 53.903 52.037 0.099 0.000 0.631 167 A CB -0.599 18.442 19.000 0.067 0.000 0.814 167 A HN 0.348 nan 8.150 nan 0.000 0.446 168 K N -0.203 120.213 120.400 0.027 0.000 2.097 168 K HA 0.115 4.432 4.320 -0.003 0.000 0.205 168 K C 1.319 177.905 176.600 -0.024 0.000 1.050 168 K CA 0.496 56.783 56.287 -0.001 0.000 0.938 168 K CB -0.379 32.116 32.500 -0.008 0.000 0.718 168 K HN 0.517 nan 8.250 nan 0.000 0.442 169 A N 0.000 122.790 122.820 -0.050 0.000 2.254 169 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 169 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 169 A CB 0.000 18.889 19.000 -0.185 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486