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 3mjp_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV AECGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK DFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.027 176.094 -0.111 0.000 1.182 1 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 1 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 2 H N 3.861 122.767 119.070 -0.273 0.000 2.473 2 H HA 0.688 5.247 4.556 0.004 0.000 0.327 2 H C -1.107 173.958 175.328 -0.439 0.000 1.105 2 H CA -0.179 55.740 56.048 -0.215 0.000 1.280 2 H CB 1.224 30.893 29.762 -0.155 0.000 1.450 2 H HN 0.689 nan 8.280 nan 0.000 0.492 3 W N 1.922 123.352 121.300 0.218 0.000 2.929 3 W HA 0.457 5.120 4.660 0.004 0.000 0.345 3 W C -0.384 176.262 176.519 0.211 0.000 1.151 3 W CA -0.659 56.767 57.345 0.136 0.000 1.111 3 W CB 1.847 31.317 29.460 0.016 0.000 1.449 3 W HN 0.551 nan 8.180 nan 0.000 0.572 4 S N -0.109 115.830 115.700 0.397 0.000 2.810 4 S HA 0.752 5.225 4.470 0.004 0.000 0.315 4 S C 0.361 175.056 174.600 0.159 0.000 1.138 4 S CA 0.022 58.361 58.200 0.232 0.000 0.889 4 S CB 1.260 64.539 63.200 0.131 0.000 1.236 4 S HN 0.727 nan 8.310 nan 0.000 0.548 5 A N 0.109 122.991 122.820 0.103 0.000 2.072 5 A HA 0.267 4.590 4.320 0.004 0.000 0.216 5 A C 1.627 179.242 177.584 0.053 0.000 1.156 5 A CA 0.901 52.976 52.037 0.064 0.000 0.701 5 A CB -0.733 18.296 19.000 0.049 0.000 0.816 5 A HN 0.823 nan 8.150 nan 0.000 0.458 6 E N -0.150 120.086 120.200 0.059 0.000 2.250 6 E HA -0.009 4.343 4.350 0.004 0.000 0.192 6 E C 1.721 178.358 176.600 0.062 0.000 0.986 6 E CA 0.783 57.212 56.400 0.049 0.000 0.849 6 E CB 0.048 29.771 29.700 0.038 0.000 0.797 6 E HN 0.695 nan 8.360 nan 0.000 0.482 7 E N 0.273 120.533 120.200 0.101 0.000 2.250 7 E HA -0.026 4.327 4.350 0.004 0.000 0.192 7 E C 1.627 178.261 176.600 0.057 0.000 0.986 7 E CA 0.328 56.810 56.400 0.137 0.000 0.849 7 E CB 0.153 30.038 29.700 0.308 0.000 0.797 7 E HN 0.043 nan 8.360 nan 0.000 0.482 8 K N 0.613 121.032 120.400 0.032 0.000 2.103 8 K HA -0.156 4.167 4.320 0.004 0.000 0.207 8 K C 2.242 178.823 176.600 -0.030 0.000 1.048 8 K CA 1.063 57.316 56.287 -0.057 0.000 0.930 8 K CB 0.165 32.641 32.500 -0.039 0.000 0.716 8 K HN 0.040 nan 8.250 nan 0.000 0.444 9 Q N 0.321 120.128 119.800 0.011 0.000 2.062 9 Q HA -0.062 4.280 4.340 0.004 0.000 0.196 9 Q C 2.262 178.290 176.000 0.048 0.000 0.967 9 Q CA 0.988 56.808 55.803 0.027 0.000 0.832 9 Q CB -0.089 28.667 28.738 0.029 0.000 0.899 9 Q HN 0.314 nan 8.270 nan 0.000 0.442 10 L N 0.296 121.551 121.223 0.053 0.000 2.081 10 L HA -0.227 4.115 4.340 0.004 0.000 0.212 10 L C 2.352 179.337 176.870 0.191 0.000 1.080 10 L CA 1.064 55.956 54.840 0.087 0.000 0.754 10 L CB -0.320 41.786 42.059 0.078 0.000 0.893 10 L HN 0.184 nan 8.230 nan 0.000 0.433 11 I N -1.268 119.358 120.570 0.093 0.000 2.188 11 I HA -0.219 3.954 4.170 0.004 0.000 0.237 11 I C 2.433 178.644 176.117 0.155 0.000 1.073 11 I CA 1.378 62.694 61.300 0.027 0.000 1.359 11 I CB -0.283 37.464 38.000 -0.422 0.000 1.083 11 I HN 0.146 nan 8.210 nan 0.000 0.412 12 T N 0.420 115.001 114.554 0.044 0.000 2.803 12 T HA -0.141 4.212 4.350 0.004 0.000 0.269 12 T C 1.789 176.595 174.700 0.176 0.000 1.052 12 T CA 1.373 63.537 62.100 0.108 0.000 1.136 12 T CB -0.764 68.120 68.868 0.026 0.000 0.864 12 T HN 0.590 nan 8.240 nan 0.000 0.467 13 G N 1.136 110.016 108.800 0.134 0.000 2.433 13 G HA2 -0.120 3.842 3.960 0.004 0.000 0.216 13 G HA3 -0.120 3.842 3.960 0.004 0.000 0.216 13 G C 1.461 176.432 174.900 0.119 0.000 1.186 13 G CA 0.580 45.745 45.100 0.108 0.000 0.779 13 G HN 0.443 nan 8.290 nan 0.000 0.543 14 L N -0.539 120.773 121.223 0.148 0.000 2.240 14 L HA 0.228 4.571 4.340 0.004 0.000 0.211 14 L C 2.348 179.299 176.870 0.134 0.000 1.106 14 L CA 0.740 55.582 54.840 0.003 0.000 0.793 14 L CB -0.285 41.641 42.059 -0.223 0.000 0.927 14 L HN 0.500 nan 8.230 nan 0.000 0.446 15 W N 0.639 122.084 121.300 0.242 0.000 2.317 15 W HA -0.223 4.440 4.660 0.004 0.000 0.318 15 W C 1.726 178.337 176.519 0.152 0.000 1.227 15 W CA 1.485 58.991 57.345 0.269 0.000 1.269 15 W CB -0.556 29.055 29.460 0.252 0.000 1.155 15 W HN 0.332 nan 8.180 nan 0.000 0.484 16 G N 0.661 109.467 108.800 0.011 0.000 2.740 16 G HA2 -0.216 3.746 3.960 0.004 0.000 0.208 16 G HA3 -0.216 3.746 3.960 0.004 0.000 0.208 16 G C 1.231 176.086 174.900 -0.075 0.000 1.148 16 G CA 0.559 45.605 45.100 -0.090 0.000 0.795 16 G HN 0.387 nan 8.290 nan 0.000 0.526 17 K N -0.536 119.846 120.400 -0.030 0.000 2.402 17 K HA 0.194 4.516 4.320 0.004 0.000 0.203 17 K C 0.133 176.795 176.600 0.103 0.000 1.077 17 K CA -0.282 56.055 56.287 0.082 0.000 1.051 17 K CB 1.455 34.119 32.500 0.273 0.000 0.907 17 K HN 0.078 nan 8.250 nan 0.000 0.554 18 V N 4.041 123.920 119.914 -0.059 0.000 2.434 18 V HA -0.066 4.057 4.120 0.004 0.000 0.281 18 V C 0.595 176.534 176.094 -0.259 0.000 1.005 18 V CA -0.178 62.042 62.300 -0.135 0.000 1.089 18 V CB -0.043 31.613 31.823 -0.278 0.000 0.978 18 V HN 0.328 nan 8.190 nan 0.000 0.474 19 N N 5.558 124.132 118.700 -0.211 0.000 2.670 19 N HA -0.023 4.720 4.740 0.004 0.000 0.296 19 N C 1.137 176.523 175.510 -0.206 0.000 1.216 19 N CA 0.216 53.133 53.050 -0.221 0.000 1.123 19 N CB 0.847 39.179 38.487 -0.259 0.000 1.459 19 N HN 0.489 nan 8.380 nan 0.000 0.509 20 V N 3.385 123.181 119.914 -0.197 0.000 2.278 20 V HA -0.370 3.753 4.120 0.004 0.000 0.251 20 V C 2.445 178.499 176.094 -0.067 0.000 1.062 20 V CA 2.315 64.549 62.300 -0.110 0.000 1.038 20 V CB -0.993 30.785 31.823 -0.075 0.000 0.646 20 V HN 0.728 nan 8.190 nan 0.000 0.447 21 A N -0.717 122.055 122.820 -0.080 0.000 1.870 21 A HA -0.372 3.951 4.320 0.004 0.000 0.219 21 A C 2.214 179.754 177.584 -0.073 0.000 1.224 21 A CA 2.635 54.634 52.037 -0.065 0.000 0.650 21 A CB -0.716 18.241 19.000 -0.072 0.000 0.836 21 A HN 0.639 nan 8.150 nan 0.000 0.454 22 E N -1.490 118.643 120.200 -0.112 0.000 2.072 22 E HA -0.124 4.229 4.350 0.004 0.000 0.190 22 E C 2.089 178.628 176.600 -0.102 0.000 0.982 22 E CA 1.199 57.527 56.400 -0.119 0.000 0.803 22 E CB -0.174 29.411 29.700 -0.192 0.000 0.755 22 E HN 0.718 nan 8.360 nan 0.000 0.453 23 C N -0.220 119.002 119.300 -0.129 0.000 2.467 23 C HA 0.064 4.526 4.460 0.004 0.000 0.279 23 C C 2.562 177.542 174.990 -0.017 0.000 1.347 23 C CA 0.564 59.544 59.018 -0.064 0.000 1.748 23 C CB -0.935 26.760 27.740 -0.075 0.000 1.977 23 C HN 0.559 nan 8.230 nan 0.000 0.501 24 G N 0.497 109.288 108.800 -0.014 0.000 2.421 24 G HA2 0.094 4.057 3.960 0.004 0.000 0.217 24 G HA3 0.094 4.057 3.960 0.004 0.000 0.217 24 G C 1.802 176.684 174.900 -0.030 0.000 1.143 24 G CA 0.935 46.037 45.100 0.003 0.000 0.784 24 G HN 0.579 nan 8.290 nan 0.000 0.541 25 A N 0.654 123.450 122.820 -0.040 0.000 1.930 25 A HA 0.119 4.441 4.320 0.004 0.000 0.215 25 A C 2.062 179.624 177.584 -0.037 0.000 1.176 25 A CA 1.841 53.848 52.037 -0.049 0.000 0.632 25 A CB -0.311 18.659 19.000 -0.050 0.000 0.819 25 A HN 0.402 nan 8.150 nan 0.000 0.445 26 E N -0.038 120.150 120.200 -0.020 0.000 2.031 26 E HA -0.115 4.238 4.350 0.004 0.000 0.193 26 E C 2.097 178.690 176.600 -0.012 0.000 0.994 26 E CA 1.377 57.775 56.400 -0.003 0.000 0.800 26 E CB -0.254 29.471 29.700 0.042 0.000 0.752 26 E HN 0.525 nan 8.360 nan 0.000 0.447 27 A N 0.188 123.006 122.820 -0.004 0.000 1.929 27 A HA -0.079 4.244 4.320 0.004 0.000 0.216 27 A C 2.080 179.664 177.584 0.000 0.000 1.176 27 A CA 0.872 52.912 52.037 0.005 0.000 0.628 27 A CB -0.514 18.499 19.000 0.023 0.000 0.816 27 A HN 0.338 nan 8.150 nan 0.000 0.444 28 L N -0.137 121.072 121.223 -0.023 0.000 2.027 28 L HA -0.038 4.305 4.340 0.004 0.000 0.206 28 L C 2.774 179.602 176.870 -0.069 0.000 1.074 28 L CA 1.971 56.774 54.840 -0.061 0.000 0.745 28 L CB -0.741 41.251 42.059 -0.112 0.000 0.898 28 L HN 0.357 nan 8.230 nan 0.000 0.433 29 A N -0.530 122.255 122.820 -0.058 0.000 1.927 29 A HA -0.296 4.027 4.320 0.004 0.000 0.220 29 A C 2.434 179.988 177.584 -0.049 0.000 1.185 29 A CA 2.255 54.263 52.037 -0.049 0.000 0.639 29 A CB -0.566 18.409 19.000 -0.043 0.000 0.820 29 A HN 0.502 nan 8.150 nan 0.000 0.451 30 R N -1.578 118.893 120.500 -0.048 0.000 2.055 30 R HA 0.017 4.360 4.340 0.004 0.000 0.228 30 R C 2.142 178.394 176.300 -0.080 0.000 1.143 30 R CA 1.130 57.188 56.100 -0.070 0.000 0.945 30 R CB -0.709 29.553 30.300 -0.063 0.000 0.841 30 R HN 0.437 nan 8.270 nan 0.000 0.429 31 L N 1.145 122.355 121.223 -0.021 0.000 2.026 31 L HA -0.303 4.039 4.340 0.004 0.000 0.231 31 L C 2.033 178.887 176.870 -0.026 0.000 1.095 31 L CA 1.894 56.756 54.840 0.036 0.000 0.810 31 L CB -0.593 41.521 42.059 0.090 0.000 0.909 31 L HN 0.144 nan 8.230 nan 0.000 0.444 32 L N -1.121 120.089 121.223 -0.021 0.000 2.127 32 L HA -0.225 4.117 4.340 0.004 0.000 0.211 32 L C 2.228 179.076 176.870 -0.036 0.000 1.089 32 L CA 1.903 56.741 54.840 -0.003 0.000 0.757 32 L CB -0.533 41.528 42.059 0.004 0.000 0.899 32 L HN 0.313 nan 8.230 nan 0.000 0.434 33 I N -2.495 118.031 120.570 -0.073 0.000 2.716 33 I HA -0.124 4.049 4.170 0.004 0.000 0.259 33 I C 1.982 177.989 176.117 -0.185 0.000 1.172 33 I CA 0.215 61.456 61.300 -0.099 0.000 1.478 33 I CB -0.067 37.883 38.000 -0.083 0.000 1.104 33 I HN -0.039 nan 8.210 nan 0.000 0.439 34 V N -0.599 119.141 119.914 -0.290 0.000 2.326 34 V HA -0.111 4.012 4.120 0.004 0.000 0.238 34 V C 0.211 175.845 176.094 -0.766 0.000 1.038 34 V CA 0.961 62.929 62.300 -0.553 0.000 1.032 34 V CB -0.506 30.860 31.823 -0.762 0.000 0.675 34 V HN 0.187 nan 8.190 nan 0.000 0.467 35 Y N 0.253 120.275 120.300 -0.463 0.000 2.595 35 Y HA 0.404 4.956 4.550 0.003 0.000 0.336 35 Y C -1.968 173.495 175.900 -0.728 0.000 0.996 35 Y CA -2.731 54.774 58.100 -0.992 0.000 1.260 35 Y CB 0.346 37.724 38.460 -1.804 0.000 1.108 35 Y HN 0.166 nan 8.280 nan 0.000 0.509 36 P HA -0.156 nan 4.420 nan 0.000 0.220 36 P C 1.309 178.689 177.300 0.134 0.000 1.148 36 P CA 1.364 64.451 63.100 -0.021 0.000 0.803 36 P CB -0.007 31.717 31.700 0.041 0.000 0.782 37 W N -0.866 120.552 121.300 0.196 0.000 2.308 37 W HA -0.179 4.482 4.660 0.002 0.000 0.301 37 W C 1.329 178.027 176.519 0.299 0.000 1.220 37 W CA 1.588 59.057 57.345 0.208 0.000 1.240 37 W CB -2.614 26.959 29.460 0.188 0.000 1.142 37 W HN -0.208 nan 8.180 nan 0.000 0.521 38 T N 0.921 115.600 114.554 0.209 0.000 3.155 38 T HA -0.160 4.193 4.350 0.004 0.000 0.264 38 T C 1.657 176.670 174.700 0.522 0.000 1.160 38 T CA 1.613 63.942 62.100 0.380 0.000 1.075 38 T CB -0.289 68.633 68.868 0.090 0.000 0.921 38 T HN 0.448 nan 8.240 nan 0.000 0.533 39 Q N 0.123 120.153 119.800 0.384 0.000 2.212 39 Q HA 0.079 4.422 4.340 0.004 0.000 0.199 39 Q C 2.489 178.681 176.000 0.321 0.000 0.950 39 Q CA 0.405 56.420 55.803 0.353 0.000 0.863 39 Q CB 0.002 28.870 28.738 0.216 0.000 0.944 39 Q HN 0.372 nan 8.270 nan 0.000 0.465 40 R N 0.202 120.843 120.500 0.234 0.000 2.133 40 R HA -0.194 4.149 4.340 0.004 0.000 0.247 40 R C 1.431 177.671 176.300 -0.100 0.000 1.151 40 R CA 1.568 57.682 56.100 0.023 0.000 0.971 40 R CB -0.244 29.993 30.300 -0.104 0.000 0.866 40 R HN 0.209 nan 8.270 nan 0.000 0.447 41 F N -0.893 119.052 119.950 -0.009 0.000 2.604 41 F HA 0.011 4.541 4.527 0.005 0.000 0.298 41 F C 0.709 176.111 175.800 -0.663 0.000 1.131 41 F CA 0.558 58.365 58.000 -0.322 0.000 1.457 41 F CB 0.262 39.012 39.000 -0.417 0.000 1.095 41 F HN -0.051 nan 8.300 nan 0.000 0.574 42 F N -1.065 118.934 119.950 0.081 0.000 2.908 42 F HA 0.421 4.950 4.527 0.004 0.000 0.328 42 F C 1.479 177.189 175.800 -0.149 0.000 1.211 42 F CA -0.530 57.393 58.000 -0.128 0.000 1.291 42 F CB -0.574 38.539 39.000 0.189 0.000 0.962 42 F HN -0.101 nan 8.300 nan 0.000 0.505 43 A N -0.081 122.701 122.820 -0.063 0.000 1.972 43 A HA -0.168 4.155 4.320 0.004 0.000 0.219 43 A C 2.279 179.830 177.584 -0.055 0.000 1.169 43 A CA 2.023 54.042 52.037 -0.030 0.000 0.635 43 A CB -0.716 18.245 19.000 -0.064 0.000 0.810 43 A HN 0.379 nan 8.150 nan 0.000 0.446 44 S N -1.339 114.235 115.700 -0.209 0.000 2.555 44 S HA 0.027 4.500 4.470 0.004 0.000 0.230 44 S C 1.232 175.834 174.600 0.005 0.000 0.978 44 S CA 0.602 58.702 58.200 -0.167 0.000 0.934 44 S CB -0.502 62.546 63.200 -0.254 0.000 0.766 44 S HN 0.349 nan 8.310 nan 0.000 0.533 45 F N 2.367 122.374 119.950 0.094 0.000 2.473 45 F HA 0.439 4.968 4.527 0.004 0.000 0.294 45 F C 1.926 177.767 175.800 0.068 0.000 1.103 45 F CA -0.172 57.883 58.000 0.091 0.000 1.442 45 F CB -0.726 38.352 39.000 0.130 0.000 1.097 45 F HN 0.487 nan 8.300 nan 0.000 0.547 46 G N 0.101 109.044 108.800 0.238 0.000 2.395 46 G HA2 -0.214 3.749 3.960 0.004 0.000 0.201 46 G HA3 -0.214 3.749 3.960 0.004 0.000 0.201 46 G C -0.619 174.357 174.900 0.126 0.000 1.206 46 G CA -0.528 44.660 45.100 0.147 0.000 1.210 46 G HN 0.229 nan 8.290 nan 0.000 0.557 47 N N 1.150 119.907 118.700 0.096 0.000 2.423 47 N HA 0.422 5.164 4.740 0.004 0.000 0.275 47 N C -0.449 175.111 175.510 0.084 0.000 1.283 47 N CA 0.454 53.550 53.050 0.076 0.000 0.932 47 N CB -0.425 38.094 38.487 0.053 0.000 1.185 47 N HN 0.597 nan 8.380 nan 0.000 0.483 48 L N 3.086 124.362 121.223 0.088 0.000 2.485 48 L HA 0.299 4.641 4.340 0.004 0.000 0.260 48 L C 0.484 177.394 176.870 0.067 0.000 0.998 48 L CA -0.249 54.642 54.840 0.084 0.000 0.883 48 L CB 1.303 43.437 42.059 0.126 0.000 1.196 48 L HN 0.693 nan 8.230 nan 0.000 0.443 49 S N -0.699 115.029 115.700 0.046 0.000 3.640 49 S HA 0.245 4.718 4.470 0.004 0.000 0.246 49 S C 0.321 174.936 174.600 0.025 0.000 1.133 49 S CA -0.080 58.142 58.200 0.037 0.000 0.882 49 S CB 0.563 63.783 63.200 0.034 0.000 1.015 49 S HN 0.325 nan 8.310 nan 0.000 0.469 50 S N 3.263 118.974 115.700 0.019 0.000 2.475 50 S HA 0.584 5.057 4.470 0.004 0.000 0.298 50 S C -2.406 172.196 174.600 0.003 0.000 1.119 50 S CA -1.217 56.988 58.200 0.009 0.000 1.085 50 S CB 1.510 64.715 63.200 0.008 0.000 1.028 50 S HN 0.152 nan 8.310 nan 0.000 0.489 51 P HA -0.122 nan 4.420 nan 0.000 0.217 51 P C 1.277 178.568 177.300 -0.016 0.000 1.148 51 P CA 1.269 64.359 63.100 -0.016 0.000 0.828 51 P CB -0.220 31.465 31.700 -0.025 0.000 0.783 52 T N -2.770 111.776 114.554 -0.013 0.000 3.014 52 T HA 0.161 4.514 4.350 0.004 0.000 0.263 52 T C 1.898 176.593 174.700 -0.009 0.000 1.078 52 T CA 0.784 62.875 62.100 -0.014 0.000 1.135 52 T CB -0.748 68.112 68.868 -0.013 0.000 0.895 52 T HN -0.006 nan 8.240 nan 0.000 0.480 53 A N 2.566 125.385 122.820 -0.002 0.000 1.855 53 A HA 0.054 4.377 4.320 0.004 0.000 0.215 53 A C 2.282 179.868 177.584 0.004 0.000 1.191 53 A CA 1.103 53.142 52.037 0.004 0.000 0.613 53 A CB -0.937 18.071 19.000 0.013 0.000 0.829 53 A HN 0.467 nan 8.150 nan 0.000 0.442 54 I N -0.717 119.857 120.570 0.007 0.000 2.244 54 I HA -0.367 3.806 4.170 0.004 0.000 0.252 54 I C 2.082 178.192 176.117 -0.012 0.000 1.062 54 I CA 1.762 63.065 61.300 0.005 0.000 1.342 54 I CB -0.740 37.259 38.000 -0.001 0.000 1.031 54 I HN 0.285 nan 8.210 nan 0.000 0.433 55 L N -0.061 121.152 121.223 -0.018 0.000 2.298 55 L HA 0.138 4.481 4.340 0.004 0.000 0.209 55 L C 2.687 179.542 176.870 -0.025 0.000 1.084 55 L CA 1.365 56.189 54.840 -0.027 0.000 0.816 55 L CB -1.198 40.845 42.059 -0.026 0.000 0.967 55 L HN 0.133 nan 8.230 nan 0.000 0.460 56 G N -0.176 108.614 108.800 -0.017 0.000 2.446 56 G HA2 -0.319 3.643 3.960 0.004 0.000 0.217 56 G HA3 -0.319 3.643 3.960 0.004 0.000 0.217 56 G C 0.776 175.668 174.900 -0.013 0.000 1.168 56 G CA 0.369 45.462 45.100 -0.013 0.000 0.771 56 G HN 0.459 nan 8.290 nan 0.000 0.551 57 N N 1.477 120.172 118.700 -0.008 0.000 2.359 57 N HA 0.119 4.861 4.740 0.004 0.000 0.261 57 N C -1.897 173.589 175.510 -0.041 0.000 1.267 57 N CA -0.573 52.471 53.050 -0.010 0.000 0.864 57 N CB 1.226 39.719 38.487 0.011 0.000 1.063 57 N HN 0.034 nan 8.380 nan 0.000 0.474 58 P HA 0.116 nan 4.420 nan 0.000 0.276 58 P C 0.401 177.641 177.300 -0.100 0.000 1.585 58 P CA 0.090 63.153 63.100 -0.062 0.000 1.162 58 P CB 0.454 32.132 31.700 -0.036 0.000 1.556 59 M N -0.823 118.676 119.600 -0.169 0.000 2.248 59 M HA -0.029 4.454 4.480 0.004 0.000 0.265 59 M C 1.789 177.822 176.300 -0.445 0.000 1.079 59 M CA 1.287 56.391 55.300 -0.328 0.000 1.150 59 M CB -0.509 31.809 32.600 -0.471 0.000 1.366 59 M HN -0.159 nan 8.290 nan 0.000 0.433 60 V N 0.291 119.968 119.914 -0.395 0.000 2.295 60 V HA -0.230 3.893 4.120 0.004 0.000 0.246 60 V C 2.183 178.191 176.094 -0.143 0.000 1.049 60 V CA 1.590 63.736 62.300 -0.257 0.000 1.024 60 V CB -0.786 30.937 31.823 -0.167 0.000 0.648 60 V HN 0.439 nan 8.190 nan 0.000 0.447 61 R N -0.565 119.867 120.500 -0.113 0.000 2.397 61 R HA -0.074 4.269 4.340 0.004 0.000 0.213 61 R C 1.680 177.942 176.300 -0.064 0.000 1.102 61 R CA 1.058 57.113 56.100 -0.075 0.000 1.040 61 R CB -0.175 30.089 30.300 -0.059 0.000 0.844 61 R HN 0.608 nan 8.270 nan 0.000 0.478 62 A N -1.174 121.602 122.820 -0.074 0.000 1.989 62 A HA -0.038 4.284 4.320 0.004 0.000 0.201 62 A C 1.630 179.215 177.584 0.002 0.000 1.720 62 A CA 0.115 52.133 52.037 -0.033 0.000 0.956 62 A CB -0.452 18.531 19.000 -0.029 0.000 1.094 62 A HN 0.340 nan 8.150 nan 0.000 0.561 63 H N 0.671 119.672 119.070 -0.114 0.000 2.457 63 H HA -0.035 4.523 4.556 0.004 0.000 0.297 63 H C 1.868 177.210 175.328 0.023 0.000 1.092 63 H CA 1.839 57.868 56.048 -0.032 0.000 1.309 63 H CB -0.421 29.288 29.762 -0.087 0.000 1.382 63 H HN 0.373 nan 8.280 nan 0.000 0.535 64 G N 0.671 109.366 108.800 -0.175 0.000 2.459 64 G HA2 -0.376 3.586 3.960 0.004 0.000 0.217 64 G HA3 -0.376 3.586 3.960 0.004 0.000 0.217 64 G C 1.704 176.556 174.900 -0.080 0.000 1.183 64 G CA 0.880 45.884 45.100 -0.161 0.000 0.776 64 G HN 0.531 nan 8.290 nan 0.000 0.552 65 K N 0.743 121.124 120.400 -0.031 0.000 2.063 65 K HA -0.132 4.190 4.320 0.004 0.000 0.208 65 K C 2.376 179.020 176.600 0.073 0.000 1.048 65 K CA 1.563 57.868 56.287 0.029 0.000 0.928 65 K CB -0.233 32.281 32.500 0.023 0.000 0.713 65 K HN 0.242 nan 8.250 nan 0.000 0.442 66 K N 0.360 120.784 120.400 0.040 0.000 2.211 66 K HA -0.110 4.213 4.320 0.004 0.000 0.204 66 K C 1.981 178.640 176.600 0.098 0.000 1.047 66 K CA 1.162 57.496 56.287 0.078 0.000 0.935 66 K CB 0.004 32.569 32.500 0.108 0.000 0.728 66 K HN 0.024 nan 8.250 nan 0.000 0.452 67 V N 1.553 121.504 119.914 0.061 0.000 2.244 67 V HA -0.226 3.896 4.120 0.004 0.000 0.244 67 V C 2.195 178.542 176.094 0.421 0.000 1.042 67 V CA 1.495 63.914 62.300 0.199 0.000 1.006 67 V CB -0.255 31.664 31.823 0.160 0.000 0.641 67 V HN 0.279 nan 8.190 nan 0.000 0.446 68 L N 0.154 121.596 121.223 0.365 0.000 1.994 68 L HA -0.203 4.140 4.340 0.004 0.000 0.208 68 L C 2.897 180.143 176.870 0.625 0.000 1.071 68 L CA 2.334 57.476 54.840 0.502 0.000 0.745 68 L CB -0.888 41.381 42.059 0.350 0.000 0.892 68 L HN 0.651 nan 8.230 nan 0.000 0.431 69 T N -3.441 111.385 114.554 0.452 0.000 2.653 69 T HA -0.304 4.048 4.350 0.004 0.000 0.268 69 T C 2.036 176.880 174.700 0.240 0.000 1.035 69 T CA 1.665 63.998 62.100 0.389 0.000 1.154 69 T CB -0.787 68.216 68.868 0.225 0.000 0.862 69 T HN 0.359 nan 8.240 nan 0.000 0.441 70 S N 1.456 117.264 115.700 0.180 0.000 2.452 70 S HA -0.257 4.216 4.470 0.004 0.000 0.253 70 S C 1.593 176.207 174.600 0.023 0.000 1.061 70 S CA 2.115 60.342 58.200 0.044 0.000 1.273 70 S CB -1.227 62.014 63.200 0.068 0.000 1.191 70 S HN 0.560 nan 8.310 nan 0.000 0.430 71 F N 2.325 122.330 119.950 0.093 0.000 2.244 71 F HA -0.142 4.387 4.527 0.004 0.000 0.301 71 F C 2.472 178.002 175.800 -0.449 0.000 1.050 71 F CA 1.000 58.976 58.000 -0.040 0.000 1.345 71 F CB -1.173 37.816 39.000 -0.017 0.000 1.070 71 F HN 0.452 nan 8.300 nan 0.000 0.519 72 G N 0.131 108.735 108.800 -0.326 0.000 2.628 72 G HA2 -0.350 3.613 3.960 0.004 0.000 0.217 72 G HA3 -0.350 3.613 3.960 0.004 0.000 0.217 72 G C 1.359 176.063 174.900 -0.327 0.000 1.240 72 G CA 1.348 46.169 45.100 -0.464 0.000 0.792 72 G HN 0.242 nan 8.290 nan 0.000 0.593 73 D N 0.798 121.076 120.400 -0.204 0.000 2.286 73 D HA -0.191 4.451 4.640 0.004 0.000 0.195 73 D C 2.620 178.788 176.300 -0.220 0.000 1.012 73 D CA 1.504 55.365 54.000 -0.231 0.000 0.901 73 D CB -0.421 40.167 40.800 -0.353 0.000 0.903 73 D HN 0.356 nan 8.370 nan 0.000 0.451 74 A N 0.168 122.882 122.820 -0.177 0.000 1.823 74 A HA -0.088 4.235 4.320 0.004 0.000 0.214 74 A C 2.501 179.939 177.584 -0.243 0.000 1.225 74 A CA 1.384 53.364 52.037 -0.095 0.000 0.604 74 A CB -0.950 18.075 19.000 0.041 0.000 0.878 74 A HN 0.080 nan 8.150 nan 0.000 0.450 75 V N 1.286 120.976 119.914 -0.374 0.000 2.352 75 V HA -0.412 3.711 4.120 0.004 0.000 0.266 75 V C 2.418 178.344 176.094 -0.281 0.000 1.117 75 V CA 2.568 64.617 62.300 -0.417 0.000 1.109 75 V CB -0.957 30.515 31.823 -0.585 0.000 0.705 75 V HN 0.536 nan 8.190 nan 0.000 0.455 76 K N -0.406 119.863 120.400 -0.218 0.000 2.147 76 K HA -0.060 4.263 4.320 0.004 0.000 0.205 76 K C 0.906 177.423 176.600 -0.138 0.000 1.049 76 K CA 1.016 57.219 56.287 -0.140 0.000 0.936 76 K CB -0.402 32.035 32.500 -0.106 0.000 0.722 76 K HN 0.638 nan 8.250 nan 0.000 0.446 77 N N 0.311 118.914 118.700 -0.162 0.000 2.722 77 N HA 0.096 4.839 4.740 0.004 0.000 0.242 77 N C -0.279 175.127 175.510 -0.174 0.000 1.398 77 N CA -0.135 52.830 53.050 -0.141 0.000 0.755 77 N CB 0.607 39.038 38.487 -0.094 0.000 1.268 77 N HN -0.213 nan 8.380 nan 0.000 0.522 78 L N 0.355 121.404 121.223 -0.290 0.000 2.349 78 L HA -0.101 4.241 4.340 0.004 0.000 0.220 78 L C 0.865 177.659 176.870 -0.125 0.000 1.130 78 L CA 1.585 56.177 54.840 -0.414 0.000 0.791 78 L CB -0.102 41.352 42.059 -1.008 0.000 0.918 78 L HN 0.507 nan 8.230 nan 0.000 0.444 79 D N -1.405 118.951 120.400 -0.073 0.000 2.525 79 D HA 0.114 4.756 4.640 0.004 0.000 0.229 79 D C 0.485 176.786 176.300 0.000 0.000 1.202 79 D CA 0.188 54.191 54.000 0.005 0.000 0.828 79 D CB 0.215 41.015 40.800 -0.000 0.000 1.008 79 D HN 0.146 nan 8.370 nan 0.000 0.493 80 N N 0.267 118.965 118.700 -0.004 0.000 2.393 80 N HA 0.134 4.876 4.740 0.004 0.000 0.256 80 N C 1.100 176.622 175.510 0.020 0.000 1.449 80 N CA -0.113 52.939 53.050 0.003 0.000 0.887 80 N CB 0.211 38.689 38.487 -0.016 0.000 1.374 80 N HN 0.012 nan 8.380 nan 0.000 0.503 81 I N 0.921 121.520 120.570 0.048 0.000 2.151 81 I HA -0.348 3.824 4.170 0.004 0.000 0.243 81 I C 2.427 178.619 176.117 0.125 0.000 1.080 81 I CA 1.436 62.803 61.300 0.110 0.000 1.339 81 I CB -0.033 38.022 38.000 0.091 0.000 1.039 81 I HN 0.310 nan 8.210 nan 0.000 0.409 82 K N 1.066 121.510 120.400 0.073 0.000 2.054 82 K HA -0.364 3.959 4.320 0.004 0.000 0.227 82 K C 1.736 178.365 176.600 0.048 0.000 1.019 82 K CA 2.728 59.047 56.287 0.054 0.000 0.978 82 K CB -0.550 31.971 32.500 0.036 0.000 0.782 82 K HN 0.340 nan 8.250 nan 0.000 0.454 83 N N -0.301 118.415 118.700 0.026 0.000 2.457 83 N HA -0.045 4.697 4.740 0.004 0.000 0.180 83 N C 1.503 177.002 175.510 -0.018 0.000 1.050 83 N CA 1.413 54.465 53.050 0.002 0.000 0.906 83 N CB -0.040 38.441 38.487 -0.009 0.000 0.968 83 N HN 0.449 nan 8.380 nan 0.000 0.445 84 T N 0.233 114.783 114.554 -0.008 0.000 2.643 84 T HA -0.010 4.343 4.350 0.004 0.000 0.256 84 T C 1.513 176.112 174.700 -0.168 0.000 1.061 84 T CA 0.903 62.944 62.100 -0.099 0.000 1.163 84 T CB -0.462 68.351 68.868 -0.093 0.000 0.865 84 T HN 0.132 nan 8.240 nan 0.000 0.407 85 F N 2.069 121.940 119.950 -0.131 0.000 2.802 85 F HA 0.045 4.574 4.527 0.004 0.000 0.300 85 F C 2.604 178.326 175.800 -0.129 0.000 1.168 85 F CA 0.154 58.056 58.000 -0.164 0.000 1.433 85 F CB -0.494 38.368 39.000 -0.229 0.000 1.115 85 F HN 0.196 nan 8.300 nan 0.000 0.582 86 S N 0.369 116.093 115.700 0.040 0.000 2.351 86 S HA -0.350 4.123 4.470 0.004 0.000 0.220 86 S C 2.022 176.614 174.600 -0.014 0.000 1.035 86 S CA 1.373 59.580 58.200 0.011 0.000 1.031 86 S CB -0.932 62.270 63.200 0.004 0.000 0.928 86 S HN 0.506 nan 8.310 nan 0.000 0.433 87 Q N 0.872 120.651 119.800 -0.035 0.000 2.197 87 Q HA -0.070 4.272 4.340 0.004 0.000 0.207 87 Q C 1.942 177.926 176.000 -0.027 0.000 0.984 87 Q CA 1.440 57.220 55.803 -0.038 0.000 0.869 87 Q CB -0.624 28.082 28.738 -0.053 0.000 0.906 87 Q HN 0.469 nan 8.270 nan 0.000 0.426 88 L N -0.034 121.167 121.223 -0.036 0.000 2.179 88 L HA 0.086 4.429 4.340 0.004 0.000 0.208 88 L C 2.308 179.209 176.870 0.052 0.000 1.096 88 L CA 1.877 56.718 54.840 0.002 0.000 0.779 88 L CB -0.902 41.114 42.059 -0.072 0.000 0.922 88 L HN 0.433 nan 8.230 nan 0.000 0.443 89 S N -1.009 114.695 115.700 0.006 0.000 2.423 89 S HA -0.141 4.332 4.470 0.004 0.000 0.231 89 S C 1.776 176.361 174.600 -0.025 0.000 1.014 89 S CA 0.887 59.073 58.200 -0.023 0.000 0.965 89 S CB -0.181 63.000 63.200 -0.031 0.000 0.785 89 S HN 0.521 nan 8.310 nan 0.000 0.495 90 E N 0.017 120.205 120.200 -0.021 0.000 2.268 90 E HA -0.076 4.277 4.350 0.004 0.000 0.195 90 E C 1.513 178.106 176.600 -0.012 0.000 0.995 90 E CA 0.625 57.004 56.400 -0.036 0.000 0.836 90 E CB -0.082 29.599 29.700 -0.032 0.000 0.763 90 E HN 0.380 nan 8.360 nan 0.000 0.491 91 L N -0.552 120.703 121.223 0.054 0.000 2.446 91 L HA 0.011 4.354 4.340 0.004 0.000 0.219 91 L C 1.195 178.081 176.870 0.026 0.000 1.116 91 L CA 1.471 56.340 54.840 0.048 0.000 0.844 91 L CB 0.061 42.175 42.059 0.092 0.000 0.970 91 L HN 0.019 nan 8.230 nan 0.000 0.457 92 H N -3.943 115.135 119.070 0.014 0.000 2.855 92 H HA 0.181 4.740 4.556 0.004 0.000 0.259 92 H C 1.981 177.362 175.328 0.087 0.000 0.972 92 H CA 0.777 56.889 56.048 0.105 0.000 1.213 92 H CB 0.236 30.142 29.762 0.239 0.000 1.451 92 H HN 0.213 nan 8.280 nan 0.000 0.484 93 C N -0.225 119.118 119.300 0.072 0.000 2.611 93 C HA 0.024 4.487 4.460 0.004 0.000 0.283 93 C C 2.155 177.096 174.990 -0.082 0.000 1.340 93 C CA 0.419 59.374 59.018 -0.106 0.000 1.716 93 C CB 0.094 27.468 27.740 -0.609 0.000 2.134 93 C HN 0.534 nan 8.230 nan 0.000 0.526 94 D N 1.089 121.416 120.400 -0.123 0.000 2.077 94 D HA -0.079 4.564 4.640 0.004 0.000 0.197 94 D C 2.163 178.281 176.300 -0.303 0.000 0.983 94 D CA 1.123 55.045 54.000 -0.131 0.000 0.841 94 D CB -0.410 40.339 40.800 -0.085 0.000 0.992 94 D HN 0.383 nan 8.370 nan 0.000 0.450 95 K N -0.012 120.245 120.400 -0.238 0.000 1.965 95 K HA -0.088 4.235 4.320 0.004 0.000 0.220 95 K C 1.292 177.640 176.600 -0.421 0.000 1.046 95 K CA 0.773 56.901 56.287 -0.265 0.000 0.974 95 K CB -0.198 32.215 32.500 -0.144 0.000 0.738 95 K HN 0.060 nan 8.250 nan 0.000 0.444 96 L N 2.195 123.268 121.223 -0.251 0.000 2.737 96 L HA 0.058 4.400 4.340 0.004 0.000 0.236 96 L C -0.724 176.217 176.870 0.119 0.000 1.219 96 L CA 0.356 55.141 54.840 -0.091 0.000 1.021 96 L CB -2.107 39.925 42.059 -0.046 0.000 1.291 96 L HN 0.286 nan 8.230 nan 0.000 0.470 97 H N -1.755 117.407 119.070 0.152 0.000 1.499 97 H HA -0.110 4.449 4.556 0.005 0.000 0.315 97 H C -0.092 175.418 175.328 0.303 0.000 0.736 97 H CA -0.046 56.131 56.048 0.215 0.000 1.074 97 H CB -1.478 28.384 29.762 0.167 0.000 1.422 97 H HN 0.007 nan 8.280 nan 0.000 0.224 98 V N 2.924 123.037 119.914 0.332 0.000 2.398 98 V HA 0.102 4.224 4.120 0.004 0.000 0.286 98 V C 0.769 176.839 176.094 -0.041 0.000 1.026 98 V CA -0.900 61.466 62.300 0.111 0.000 0.868 98 V CB 1.929 33.750 31.823 -0.003 0.000 0.982 98 V HN 0.732 nan 8.190 nan 0.000 0.443 99 D N 7.229 127.568 120.400 -0.101 0.000 2.417 99 D HA 0.117 4.759 4.640 0.004 0.000 0.250 99 D C -1.455 174.546 176.300 -0.499 0.000 1.166 99 D CA -1.217 52.659 54.000 -0.206 0.000 0.881 99 D CB 2.184 42.914 40.800 -0.116 0.000 1.164 99 D HN 0.286 nan 8.370 nan 0.000 0.467 100 P HA -0.092 nan 4.420 nan 0.000 0.226 100 P C 1.026 178.053 177.300 -0.455 0.000 1.153 100 P CA 0.354 62.897 63.100 -0.928 0.000 0.777 100 P CB 0.529 31.985 31.700 -0.406 0.000 0.794 101 E N 0.865 120.903 120.200 -0.269 0.000 2.110 101 E HA -0.158 4.195 4.350 0.004 0.000 0.193 101 E C 1.669 178.225 176.600 -0.074 0.000 0.988 101 E CA 0.800 57.123 56.400 -0.128 0.000 0.804 101 E CB -0.683 28.955 29.700 -0.104 0.000 0.745 101 E HN 0.327 nan 8.360 nan 0.000 0.458 102 N N 0.010 118.653 118.700 -0.095 0.000 2.334 102 N HA -0.177 4.566 4.740 0.004 0.000 0.187 102 N C 1.350 176.960 175.510 0.168 0.000 1.016 102 N CA 0.721 53.787 53.050 0.026 0.000 0.879 102 N CB -0.241 38.255 38.487 0.014 0.000 0.965 102 N HN 0.152 nan 8.380 nan 0.000 0.438 103 F N 0.775 120.736 119.950 0.020 0.000 2.748 103 F HA 0.093 4.624 4.527 0.005 0.000 0.299 103 F C 2.346 178.167 175.800 0.035 0.000 1.154 103 F CA 0.208 58.214 58.000 0.010 0.000 1.446 103 F CB -0.332 38.627 39.000 -0.068 0.000 1.112 103 F HN -0.009 nan 8.300 nan 0.000 0.584 104 R N -0.111 120.501 120.500 0.188 0.000 2.254 104 R HA 0.064 4.406 4.340 0.004 0.000 0.193 104 R C 1.410 177.787 176.300 0.128 0.000 0.929 104 R CA 0.404 56.589 56.100 0.141 0.000 1.038 104 R CB 0.007 30.361 30.300 0.089 0.000 1.009 104 R HN 0.157 nan 8.270 nan 0.000 0.512 105 L N 0.909 122.194 121.223 0.104 0.000 2.554 105 L HA 0.011 4.353 4.340 0.004 0.000 0.226 105 L C 1.766 178.750 176.870 0.190 0.000 1.137 105 L CA 0.752 55.637 54.840 0.076 0.000 0.863 105 L CB -0.457 41.525 42.059 -0.129 0.000 0.985 105 L HN 0.154 nan 8.230 nan 0.000 0.451 106 L N -1.067 120.282 121.223 0.210 0.000 2.445 106 L HA 0.332 4.674 4.340 0.004 0.000 0.207 106 L C 2.294 179.274 176.870 0.185 0.000 1.053 106 L CA 1.318 56.283 54.840 0.209 0.000 0.841 106 L CB -1.054 41.151 42.059 0.243 0.000 1.074 106 L HN 0.169 nan 8.230 nan 0.000 0.479 107 G N -0.293 108.637 108.800 0.217 0.000 2.547 107 G HA2 -0.345 3.618 3.960 0.004 0.000 0.221 107 G HA3 -0.345 3.618 3.960 0.004 0.000 0.221 107 G C 1.200 176.195 174.900 0.157 0.000 1.140 107 G CA 1.315 46.530 45.100 0.191 0.000 0.760 107 G HN 0.402 nan 8.290 nan 0.000 0.583 108 D N -0.095 120.401 120.400 0.161 0.000 2.234 108 D HA 0.063 4.705 4.640 0.004 0.000 0.205 108 D C 2.590 178.970 176.300 0.134 0.000 0.962 108 D CA 0.129 54.219 54.000 0.150 0.000 0.855 108 D CB -0.002 40.892 40.800 0.157 0.000 0.951 108 D HN 0.385 nan 8.370 nan 0.000 0.500 109 I N 0.444 121.101 120.570 0.146 0.000 2.333 109 I HA -0.130 4.043 4.170 0.004 0.000 0.246 109 I C 2.166 178.319 176.117 0.059 0.000 1.106 109 I CA 0.449 61.813 61.300 0.107 0.000 1.411 109 I CB 0.047 38.127 38.000 0.134 0.000 1.082 109 I HN 0.051 nan 8.210 nan 0.000 0.420 110 L N 0.825 122.085 121.223 0.061 0.000 2.465 110 L HA -0.062 4.281 4.340 0.004 0.000 0.224 110 L C 2.153 179.031 176.870 0.012 0.000 1.145 110 L CA 1.424 56.272 54.840 0.013 0.000 0.834 110 L CB -0.080 41.951 42.059 -0.047 0.000 0.944 110 L HN 0.217 nan 8.230 nan 0.000 0.451 111 I N -0.494 120.113 120.570 0.062 0.000 2.400 111 I HA -0.235 3.937 4.170 0.004 0.000 0.248 111 I C 2.302 178.399 176.117 -0.033 0.000 1.109 111 I CA 0.696 62.052 61.300 0.094 0.000 1.425 111 I CB 0.131 38.260 38.000 0.215 0.000 1.094 111 I HN 0.099 nan 8.210 nan 0.000 0.425 112 I N -0.249 120.302 120.570 -0.032 0.000 2.248 112 I HA -0.314 3.859 4.170 0.004 0.000 0.248 112 I C 2.415 178.452 176.117 -0.133 0.000 1.107 112 I CA 1.200 62.442 61.300 -0.097 0.000 1.373 112 I CB -0.335 37.639 38.000 -0.043 0.000 1.055 112 I HN 0.026 nan 8.210 nan 0.000 0.418 113 V N 0.634 120.504 119.914 -0.072 0.000 2.427 113 V HA -0.222 3.900 4.120 0.004 0.000 0.248 113 V C 2.257 178.343 176.094 -0.012 0.000 1.051 113 V CA 1.504 63.786 62.300 -0.031 0.000 1.048 113 V CB -0.272 31.564 31.823 0.021 0.000 0.666 113 V HN 0.363 nan 8.190 nan 0.000 0.456 114 L N -0.010 121.167 121.223 -0.077 0.000 2.201 114 L HA -0.102 4.241 4.340 0.004 0.000 0.212 114 L C 2.634 179.369 176.870 -0.224 0.000 1.105 114 L CA 1.309 56.131 54.840 -0.029 0.000 0.775 114 L CB -0.710 41.304 42.059 -0.074 0.000 0.913 114 L HN 0.344 nan 8.230 nan 0.000 0.440 115 A N -0.032 122.436 122.820 -0.586 0.000 1.972 115 A HA -0.063 4.259 4.320 0.004 0.000 0.219 115 A C 2.276 179.607 177.584 -0.421 0.000 1.169 115 A CA 1.673 53.203 52.037 -0.845 0.000 0.635 115 A CB -0.435 18.180 19.000 -0.642 0.000 0.810 115 A HN 0.383 nan 8.150 nan 0.000 0.446 116 A N -2.643 119.990 122.820 -0.311 0.000 2.348 116 A HA 0.236 4.559 4.320 0.004 0.000 0.224 116 A C 1.239 178.556 177.584 -0.445 0.000 1.227 116 A CA 0.165 51.999 52.037 -0.338 0.000 0.885 116 A CB -0.196 18.583 19.000 -0.367 0.000 0.933 116 A HN 0.550 nan 8.150 nan 0.000 0.506 117 H N -2.651 116.321 119.070 -0.163 0.000 2.923 117 H HA 0.302 4.860 4.556 0.004 0.000 0.268 117 H C -0.489 174.549 175.328 -0.483 0.000 1.148 117 H CA 0.078 55.958 56.048 -0.280 0.000 1.146 117 H CB 0.456 30.041 29.762 -0.295 0.000 1.607 117 H HN 0.523 nan 8.280 nan 0.000 0.566 118 F N 0.107 120.045 119.950 -0.021 0.000 2.899 118 F HA 0.042 4.571 4.527 0.004 0.000 0.337 118 F C 1.422 177.246 175.800 0.039 0.000 1.129 118 F CA 0.356 58.375 58.000 0.033 0.000 1.128 118 F CB 0.681 39.752 39.000 0.119 0.000 1.154 118 F HN -0.006 nan 8.300 nan 0.000 0.531 119 T N 0.418 115.025 114.554 0.088 0.000 3.519 119 T HA -0.387 3.965 4.350 0.004 0.000 0.427 119 T C 1.738 176.522 174.700 0.140 0.000 0.943 119 T CA 1.828 63.962 62.100 0.057 0.000 1.210 119 T CB -0.289 68.592 68.868 0.023 0.000 1.010 119 T HN 0.320 nan 8.240 nan 0.000 0.467 120 K N 0.695 121.157 120.400 0.104 0.000 2.520 120 K HA -0.136 4.187 4.320 0.004 0.000 0.197 120 K C 1.490 178.178 176.600 0.147 0.000 1.044 120 K CA 1.352 57.711 56.287 0.119 0.000 0.938 120 K CB -0.566 31.979 32.500 0.074 0.000 0.767 120 K HN 0.558 nan 8.250 nan 0.000 0.481 121 D N -0.178 120.335 120.400 0.187 0.000 2.358 121 D HA -0.074 4.569 4.640 0.004 0.000 0.241 121 D C -0.839 175.607 176.300 0.244 0.000 1.094 121 D CA 0.192 54.323 54.000 0.218 0.000 0.907 121 D CB -0.187 40.794 40.800 0.301 0.000 0.893 121 D HN 0.034 nan 8.370 nan 0.000 0.528 122 F N 0.527 120.510 119.950 0.056 0.000 2.676 122 F HA 0.284 4.814 4.527 0.005 0.000 0.371 122 F C -0.219 175.584 175.800 0.004 0.000 1.141 122 F CA -0.670 57.327 58.000 -0.006 0.000 1.133 122 F CB 0.660 39.670 39.000 0.017 0.000 1.376 122 F HN -0.381 nan 8.300 nan 0.000 0.491 123 T N 6.942 121.386 114.554 -0.183 0.000 2.930 123 T HA 0.084 4.436 4.350 0.004 0.000 0.306 123 T C -1.519 173.124 174.700 -0.094 0.000 1.045 123 T CA -0.683 61.367 62.100 -0.083 0.000 1.134 123 T CB 1.092 69.916 68.868 -0.073 0.000 0.961 123 T HN 0.352 nan 8.240 nan 0.000 0.545 124 P HA -0.127 nan 4.420 nan 0.000 0.216 124 P C 1.127 178.415 177.300 -0.020 0.000 1.157 124 P CA 1.187 64.300 63.100 0.022 0.000 0.880 124 P CB 0.154 31.876 31.700 0.037 0.000 0.791 125 E N -1.752 118.433 120.200 -0.026 0.000 2.409 125 E HA -0.117 4.235 4.350 0.004 0.000 0.198 125 E C 1.920 178.499 176.600 -0.035 0.000 1.024 125 E CA 0.427 56.816 56.400 -0.018 0.000 0.861 125 E CB -0.741 28.955 29.700 -0.007 0.000 0.788 125 E HN 0.264 nan 8.360 nan 0.000 0.521 126 C N -0.080 119.148 119.300 -0.120 0.000 5.277 126 C HA -0.099 4.364 4.460 0.004 0.000 0.288 126 C C 2.539 177.431 174.990 -0.164 0.000 1.336 126 C CA 1.001 59.912 59.018 -0.179 0.000 1.801 126 C CB -0.849 26.654 27.740 -0.394 0.000 2.096 126 C HN 0.590 nan 8.230 nan 0.000 0.493 127 Q N 0.403 119.856 119.800 -0.578 0.000 2.303 127 Q HA -0.424 3.919 4.340 0.004 0.000 0.221 127 Q C 1.927 178.001 176.000 0.125 0.000 1.081 127 Q CA 3.416 59.121 55.803 -0.164 0.000 0.985 127 Q CB -0.752 28.033 28.738 0.078 0.000 1.093 127 Q HN 0.795 nan 8.270 nan 0.000 0.464 128 A N 0.227 123.089 122.820 0.069 0.000 1.858 128 A HA -0.062 4.260 4.320 0.004 0.000 0.216 128 A C 2.348 180.003 177.584 0.118 0.000 1.190 128 A CA 2.367 54.456 52.037 0.087 0.000 0.617 128 A CB -1.276 17.750 19.000 0.043 0.000 0.827 128 A HN 0.758 nan 8.150 nan 0.000 0.443 129 A N -1.585 121.315 122.820 0.133 0.000 1.917 129 A HA -0.227 4.095 4.320 0.004 0.000 0.219 129 A C 1.952 179.627 177.584 0.152 0.000 1.182 129 A CA 1.657 53.800 52.037 0.176 0.000 0.633 129 A CB -0.954 18.131 19.000 0.142 0.000 0.819 129 A HN 0.757 nan 8.150 nan 0.000 0.448 130 W N -0.067 121.277 121.300 0.072 0.000 2.584 130 W HA -0.028 4.634 4.660 0.004 0.000 0.264 130 W C 2.623 179.215 176.519 0.121 0.000 1.264 130 W CA 1.021 58.418 57.345 0.087 0.000 1.306 130 W CB 0.043 29.530 29.460 0.045 0.000 1.110 130 W HN 0.386 nan 8.180 nan 0.000 0.606 131 Q N 0.551 120.523 119.800 0.286 0.000 1.946 131 Q HA -0.192 4.150 4.340 0.004 0.000 0.199 131 Q C 2.081 178.183 176.000 0.169 0.000 0.979 131 Q CA 1.153 57.081 55.803 0.209 0.000 0.834 131 Q CB -1.049 27.784 28.738 0.157 0.000 0.899 131 Q HN 0.240 nan 8.270 nan 0.000 0.431 132 K N 0.703 121.173 120.400 0.116 0.000 2.184 132 K HA -0.222 4.101 4.320 0.004 0.000 0.210 132 K C 2.142 178.873 176.600 0.219 0.000 1.048 132 K CA 1.147 57.459 56.287 0.041 0.000 0.931 132 K CB -0.225 32.181 32.500 -0.157 0.000 0.718 132 K HN 0.144 nan 8.250 nan 0.000 0.465 133 L N 0.230 121.660 121.223 0.344 0.000 1.961 133 L HA -0.154 4.189 4.340 0.004 0.000 0.209 133 L C 2.249 179.233 176.870 0.191 0.000 1.075 133 L CA 1.579 56.573 54.840 0.257 0.000 0.749 133 L CB -0.357 41.618 42.059 -0.140 0.000 0.890 133 L HN 0.205 nan 8.230 nan 0.000 0.433 134 V N -2.972 117.082 119.914 0.234 0.000 3.444 134 V HA -0.080 4.043 4.120 0.004 0.000 0.271 134 V C 2.235 178.450 176.094 0.201 0.000 1.188 134 V CA 0.884 63.376 62.300 0.319 0.000 1.168 134 V CB -0.736 31.277 31.823 0.317 0.000 0.810 134 V HN 0.376 nan 8.190 nan 0.000 0.500 135 R N -0.069 120.529 120.500 0.162 0.000 2.105 135 R HA 0.199 4.541 4.340 0.004 0.000 0.214 135 R C 2.228 178.602 176.300 0.123 0.000 1.091 135 R CA 1.239 57.427 56.100 0.147 0.000 1.007 135 R CB -0.260 30.106 30.300 0.110 0.000 0.912 135 R HN 0.558 nan 8.270 nan 0.000 0.450 136 V N 1.023 120.991 119.914 0.090 0.000 2.379 136 V HA -0.175 3.948 4.120 0.004 0.000 0.245 136 V C 2.528 178.579 176.094 -0.072 0.000 1.044 136 V CA 1.295 63.629 62.300 0.058 0.000 1.036 136 V CB -0.337 31.583 31.823 0.161 0.000 0.664 136 V HN -0.012 nan 8.190 nan 0.000 0.453 137 V N 0.719 120.516 119.914 -0.196 0.000 2.219 137 V HA -0.333 3.790 4.120 0.004 0.000 0.248 137 V C 2.777 178.602 176.094 -0.448 0.000 1.053 137 V CA 2.283 64.225 62.300 -0.597 0.000 1.009 137 V CB -1.584 29.861 31.823 -0.630 0.000 0.636 137 V HN 0.544 nan 8.190 nan 0.000 0.445 138 A N -0.416 122.305 122.820 -0.166 0.000 1.894 138 A HA -0.360 3.962 4.320 0.004 0.000 0.220 138 A C 2.011 179.562 177.584 -0.054 0.000 1.237 138 A CA 2.892 54.892 52.037 -0.062 0.000 0.660 138 A CB -1.071 17.993 19.000 0.107 0.000 0.835 138 A HN 0.773 nan 8.150 nan 0.000 0.461 139 H N -1.407 117.669 119.070 0.010 0.000 2.548 139 H HA 0.403 4.961 4.556 0.005 0.000 0.265 139 H C 2.191 177.519 175.328 -0.000 0.000 0.969 139 H CA 0.594 56.677 56.048 0.058 0.000 1.155 139 H CB 0.068 29.863 29.762 0.055 0.000 1.394 139 H HN 0.558 nan 8.280 nan 0.000 0.570 140 A N 0.641 123.450 122.820 -0.019 0.000 1.855 140 A HA -0.109 4.214 4.320 0.004 0.000 0.215 140 A C 2.071 179.616 177.584 -0.064 0.000 1.191 140 A CA 0.965 52.968 52.037 -0.057 0.000 0.613 140 A CB -0.720 18.185 19.000 -0.159 0.000 0.829 140 A HN 0.373 nan 8.150 nan 0.000 0.442 141 L N -0.879 120.207 121.223 -0.230 0.000 2.349 141 L HA -0.163 4.180 4.340 0.004 0.000 0.220 141 L C 2.043 178.902 176.870 -0.018 0.000 1.130 141 L CA 0.810 55.474 54.840 -0.294 0.000 0.791 141 L CB -0.322 41.182 42.059 -0.925 0.000 0.918 141 L HN 0.467 nan 8.230 nan 0.000 0.444 142 A N -1.122 121.777 122.820 0.132 0.000 2.713 142 A HA 0.184 4.507 4.320 0.004 0.000 0.296 142 A C 1.741 179.447 177.584 0.203 0.000 1.255 142 A CA -0.410 51.797 52.037 0.283 0.000 0.955 142 A CB -0.154 19.079 19.000 0.389 0.000 1.149 142 A HN 0.160 nan 8.150 nan 0.000 0.538 143 R N 0.084 120.641 120.500 0.096 0.000 2.073 143 R HA -0.047 4.296 4.340 0.004 0.000 0.229 143 R C 0.905 177.232 176.300 0.045 0.000 1.120 143 R CA 1.103 57.252 56.100 0.082 0.000 0.967 143 R CB -0.055 30.275 30.300 0.049 0.000 0.862 143 R HN 0.273 nan 8.270 nan 0.000 0.436 144 K N 0.395 120.764 120.400 -0.052 0.000 3.165 144 K HA -0.005 4.318 4.320 0.004 0.000 0.270 144 K C -0.211 176.271 176.600 -0.197 0.000 1.111 144 K CA 0.299 56.518 56.287 -0.113 0.000 1.216 144 K CB -0.169 32.249 32.500 -0.136 0.000 1.229 144 K HN 0.030 nan 8.250 nan 0.000 0.435 145 Y N -1.651 118.654 120.300 0.008 0.000 3.034 145 Y HA 0.324 4.876 4.550 0.005 0.000 0.139 145 Y C 0.871 176.654 175.900 -0.196 0.000 0.876 145 Y CA -0.256 57.796 58.100 -0.080 0.000 1.866 145 Y CB 0.186 38.653 38.460 0.011 0.000 1.273 145 Y HN 0.074 nan 8.280 nan 0.000 0.317 146 H N 0.000 119.227 119.070 0.262 0.000 2.539 146 H HA 0.000 4.558 4.556 0.004 0.000 0.296 146 H CA 0.000 56.134 56.048 0.143 0.000 1.023 146 H CB 0.000 29.820 29.762 0.096 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496