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 2grq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPNVYPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQAPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAP 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 S N -2.225 113.496 115.700 0.034 0.000 2.575 2 S HA 0.340 4.915 4.470 0.175 0.000 0.237 2 S C 1.524 176.152 174.600 0.048 0.000 0.975 2 S CA 0.270 58.499 58.200 0.048 0.000 0.960 2 S CB 0.114 63.345 63.200 0.052 0.000 0.822 2 S HN 0.617 nan 8.310 nan 0.000 0.472 3 G N 2.798 111.620 108.800 0.036 0.000 2.469 3 G HA2 -0.162 3.903 3.960 0.175 0.000 0.220 3 G HA3 -0.162 3.903 3.960 0.175 0.000 0.220 3 G C 1.195 176.117 174.900 0.036 0.000 1.136 3 G CA 1.124 46.243 45.100 0.031 0.000 0.759 3 G HN 0.598 nan 8.290 nan 0.000 0.562 4 I N 1.120 121.713 120.570 0.038 0.000 2.252 4 I HA -0.099 4.175 4.170 0.175 0.000 0.245 4 I C 3.273 179.425 176.117 0.059 0.000 1.102 4 I CA 0.851 62.172 61.300 0.035 0.000 1.385 4 I CB -0.241 37.773 38.000 0.024 0.000 1.064 4 I HN 0.240 nan 8.210 nan 0.000 0.414 5 A N 1.166 124.045 122.820 0.098 0.000 1.902 5 A HA -0.142 4.283 4.320 0.175 0.000 0.217 5 A C 2.296 179.960 177.584 0.132 0.000 1.181 5 A CA 1.363 53.516 52.037 0.192 0.000 0.623 5 A CB -0.845 18.294 19.000 0.231 0.000 0.818 5 A HN 0.374 nan 8.150 nan 0.000 0.443 6 L N -0.509 120.759 121.223 0.076 0.000 2.083 6 L HA -0.156 4.289 4.340 0.175 0.000 0.209 6 L C 2.827 179.727 176.870 0.050 0.000 1.083 6 L CA 1.340 56.209 54.840 0.049 0.000 0.752 6 L CB -0.478 41.602 42.059 0.036 0.000 0.899 6 L HN 0.318 nan 8.230 nan 0.000 0.433 7 S N -0.257 115.472 115.700 0.048 0.000 2.356 7 S HA -0.211 4.364 4.470 0.175 0.000 0.223 7 S C 2.030 176.661 174.600 0.052 0.000 1.032 7 S CA 1.514 59.739 58.200 0.041 0.000 1.005 7 S CB -0.216 63.002 63.200 0.030 0.000 0.867 7 S HN 0.323 nan 8.310 nan 0.000 0.449 8 R N 1.621 122.158 120.500 0.063 0.000 2.073 8 R HA 0.053 4.498 4.340 0.175 0.000 0.234 8 R C 2.002 178.366 176.300 0.107 0.000 1.134 8 R CA 1.473 57.619 56.100 0.076 0.000 0.952 8 R CB -0.940 29.396 30.300 0.060 0.000 0.850 8 R HN 0.386 nan 8.270 nan 0.000 0.433 9 L N 0.162 121.443 121.223 0.098 0.000 2.083 9 L HA -0.066 4.378 4.340 0.175 0.000 0.209 9 L C 2.577 179.542 176.870 0.158 0.000 1.083 9 L CA 1.305 56.180 54.840 0.059 0.000 0.752 9 L CB -0.659 41.362 42.059 -0.062 0.000 0.899 9 L HN 0.386 nan 8.230 nan 0.000 0.433 10 A N -0.668 122.214 122.820 0.102 0.000 1.902 10 A HA -0.217 4.208 4.320 0.175 0.000 0.217 10 A C 2.268 179.917 177.584 0.107 0.000 1.181 10 A CA 1.367 53.456 52.037 0.087 0.000 0.623 10 A CB -0.324 18.706 19.000 0.051 0.000 0.818 10 A HN 0.382 nan 8.150 nan 0.000 0.443 11 Q N -0.254 119.607 119.800 0.101 0.000 2.172 11 Q HA -0.089 4.356 4.340 0.175 0.000 0.200 11 Q C 1.794 177.881 176.000 0.145 0.000 0.964 11 Q CA 1.197 57.062 55.803 0.102 0.000 0.855 11 Q CB -0.343 28.440 28.738 0.074 0.000 0.918 11 Q HN 0.754 nan 8.270 nan 0.000 0.444 12 E N 0.487 120.790 120.200 0.172 0.000 2.150 12 E HA -0.146 4.309 4.350 0.175 0.000 0.193 12 E C 2.023 178.843 176.600 0.368 0.000 0.985 12 E CA 0.398 56.927 56.400 0.215 0.000 0.814 12 E CB 0.003 29.773 29.700 0.117 0.000 0.752 12 E HN 0.244 nan 8.360 nan 0.000 0.466 13 R N 1.640 122.386 120.500 0.410 0.000 2.066 13 R HA -0.114 4.331 4.340 0.175 0.000 0.232 13 R C 2.031 178.500 176.300 0.281 0.000 1.131 13 R CA 1.326 57.662 56.100 0.392 0.000 0.955 13 R CB 0.083 30.461 30.300 0.130 0.000 0.851 13 R HN -0.033 nan 8.270 nan 0.000 0.432 14 K N 0.066 120.582 120.400 0.193 0.000 2.097 14 K HA -0.086 4.338 4.320 0.175 0.000 0.206 14 K C 2.119 178.821 176.600 0.169 0.000 1.049 14 K CA 1.360 57.736 56.287 0.148 0.000 0.933 14 K CB -0.121 32.439 32.500 0.100 0.000 0.717 14 K HN 0.243 nan 8.250 nan 0.000 0.442 15 A N 1.602 124.538 122.820 0.194 0.000 1.898 15 A HA -0.180 4.245 4.320 0.175 0.000 0.216 15 A C 1.923 179.643 177.584 0.227 0.000 1.181 15 A CA 0.997 53.140 52.037 0.177 0.000 0.620 15 A CB -0.895 18.206 19.000 0.168 0.000 0.819 15 A HN 0.599 nan 8.150 nan 0.000 0.442 16 W N 1.091 122.480 121.300 0.148 0.000 2.355 16 W HA -0.189 4.577 4.660 0.176 0.000 0.309 16 W C 2.169 178.817 176.519 0.215 0.000 1.206 16 W CA 1.903 59.352 57.345 0.173 0.000 1.284 16 W CB -0.332 29.243 29.460 0.191 0.000 1.145 16 W HN 0.334 nan 8.180 nan 0.000 0.502 17 R N 0.342 121.027 120.500 0.308 0.000 2.096 17 R HA -0.192 4.252 4.340 0.175 0.000 0.235 17 R C 2.346 178.720 176.300 0.124 0.000 1.127 17 R CA 1.883 58.108 56.100 0.208 0.000 0.968 17 R CB -0.565 29.845 30.300 0.183 0.000 0.861 17 R HN 0.100 nan 8.270 nan 0.000 0.440 18 K N 0.442 120.897 120.400 0.093 0.000 2.057 18 K HA -0.126 4.299 4.320 0.175 0.000 0.206 18 K C -0.411 176.180 176.600 -0.015 0.000 1.050 18 K CA 1.455 57.767 56.287 0.041 0.000 0.935 18 K CB 0.210 32.736 32.500 0.043 0.000 0.715 18 K HN -0.001 nan 8.250 nan 0.000 0.439 19 D N -0.555 119.815 120.400 -0.050 0.000 2.795 19 D HA 0.122 4.867 4.640 0.175 0.000 0.206 19 D C -1.665 174.469 176.300 -0.278 0.000 1.278 19 D CA -0.671 53.229 54.000 -0.165 0.000 0.839 19 D CB 0.783 41.515 40.800 -0.114 0.000 1.700 19 D HN 0.337 nan 8.370 nan 0.000 0.549 20 H N 0.890 119.666 119.070 -0.490 0.000 3.017 20 H HA 0.599 5.259 4.556 0.175 0.000 0.346 20 H C -2.922 172.136 175.328 -0.450 0.000 1.286 20 H CA -1.811 53.757 56.048 -0.800 0.000 1.120 20 H CB 0.710 29.275 29.762 -1.995 0.000 1.860 20 H HN 0.152 nan 8.280 nan 0.000 0.542 21 P HA 0.048 nan 4.420 nan 0.000 0.268 21 P C -0.198 177.213 177.300 0.184 0.000 1.204 21 P CA -0.130 62.893 63.100 -0.128 0.000 0.768 21 P CB 0.480 31.942 31.700 -0.396 0.000 0.842 22 F N 2.471 122.465 119.950 0.074 0.000 2.602 22 F HA 0.305 4.937 4.527 0.176 0.000 0.367 22 F C 1.591 177.590 175.800 0.331 0.000 1.126 22 F CA 1.908 59.992 58.000 0.139 0.000 1.321 22 F CB 0.070 39.108 39.000 0.065 0.000 1.094 22 F HN 0.749 nan 8.300 nan 0.000 0.594 23 G N 3.875 112.272 108.800 -0.672 0.000 2.241 23 G HA2 -0.305 3.760 3.960 0.175 0.000 0.244 23 G HA3 -0.305 3.760 3.960 0.175 0.000 0.244 23 G C 0.120 174.972 174.900 -0.080 0.000 0.998 23 G CA 0.017 44.838 45.100 -0.465 0.000 0.621 23 G HN 0.578 nan 8.290 nan 0.000 0.519 24 F N 0.593 120.603 119.950 0.100 0.000 2.371 24 F HA 0.648 5.279 4.527 0.174 0.000 0.329 24 F C 0.709 176.718 175.800 0.349 0.000 1.107 24 F CA -0.619 57.552 58.000 0.286 0.000 1.137 24 F CB 1.811 41.112 39.000 0.502 0.000 1.214 24 F HN 0.030 nan 8.300 nan 0.000 0.536 25 V N 1.478 121.664 119.914 0.454 0.000 2.709 25 V HA 0.834 5.059 4.120 0.175 0.000 0.308 25 V C -0.823 175.347 176.094 0.127 0.000 1.062 25 V CA -1.009 61.467 62.300 0.293 0.000 0.901 25 V CB 1.651 33.551 31.823 0.129 0.000 1.003 25 V HN 0.881 nan 8.190 nan 0.000 0.425 26 A N 4.154 126.950 122.820 -0.041 0.000 2.604 26 A HA 0.766 5.191 4.320 0.175 0.000 0.285 26 A C -1.026 176.457 177.584 -0.169 0.000 1.095 26 A CA -0.398 51.454 52.037 -0.309 0.000 0.842 26 A CB 1.393 19.664 19.000 -1.216 0.000 1.385 26 A HN 1.607 nan 8.150 nan 0.000 0.404 27 V N -0.237 119.616 119.914 -0.102 0.000 2.686 27 V HA 0.807 5.032 4.120 0.175 0.000 0.306 27 V C -3.210 172.576 176.094 -0.512 0.000 1.065 27 V CA -2.669 59.438 62.300 -0.322 0.000 0.894 27 V CB 1.781 33.505 31.823 -0.164 0.000 1.004 27 V HN 0.464 nan 8.190 nan 0.000 0.424 28 P HA 0.251 nan 4.420 nan 0.000 0.268 28 P C 0.478 177.544 177.300 -0.389 0.000 1.205 28 P CA 0.380 62.915 63.100 -0.941 0.000 0.771 28 P CB 0.497 31.606 31.700 -0.985 0.000 0.858 29 T N 0.775 115.196 114.554 -0.222 0.000 2.732 29 T HA 0.320 4.775 4.350 0.175 0.000 0.287 29 T C 0.128 174.761 174.700 -0.112 0.000 0.993 29 T CA -0.583 61.448 62.100 -0.116 0.000 0.966 29 T CB 0.417 69.256 68.868 -0.049 0.000 1.047 29 T HN 0.119 nan 8.240 nan 0.000 0.527 30 K N 1.517 121.874 120.400 -0.073 0.000 2.208 30 K HA 0.457 4.881 4.320 0.175 0.000 0.247 30 K C -0.148 176.428 176.600 -0.040 0.000 0.953 30 K CA -0.863 55.387 56.287 -0.061 0.000 0.837 30 K CB 1.291 33.760 32.500 -0.052 0.000 1.131 30 K HN 0.563 nan 8.250 nan 0.000 0.431 31 N N 1.443 120.123 118.700 -0.035 0.000 2.434 31 N HA 0.192 5.037 4.740 0.175 0.000 0.266 31 N C -1.758 173.740 175.510 -0.019 0.000 1.223 31 N CA -1.507 51.529 53.050 -0.022 0.000 0.972 31 N CB 0.371 38.847 38.487 -0.019 0.000 1.207 31 N HN 0.131 nan 8.380 nan 0.000 0.525 32 P HA -0.133 nan 4.420 nan 0.000 0.217 32 P C 0.454 177.747 177.300 -0.012 0.000 1.148 32 P CA 1.250 64.343 63.100 -0.011 0.000 0.828 32 P CB 0.105 31.800 31.700 -0.008 0.000 0.783 33 D N -1.971 118.422 120.400 -0.012 0.000 2.336 33 D HA 0.058 4.803 4.640 0.175 0.000 0.229 33 D C 1.445 177.736 176.300 -0.015 0.000 1.061 33 D CA 0.681 54.674 54.000 -0.012 0.000 0.875 33 D CB -0.827 39.967 40.800 -0.010 0.000 0.904 33 D HN 0.246 nan 8.370 nan 0.000 0.525 34 G N 0.122 108.911 108.800 -0.019 0.000 2.241 34 G HA2 -0.289 3.775 3.960 0.175 0.000 0.244 34 G HA3 -0.289 3.775 3.960 0.175 0.000 0.244 34 G C 0.587 175.469 174.900 -0.030 0.000 0.998 34 G CA 0.497 45.583 45.100 -0.023 0.000 0.621 34 G HN 0.790 nan 8.290 nan 0.000 0.519 35 T N -0.748 113.788 114.554 -0.029 0.000 2.813 35 T HA 0.631 5.085 4.350 0.175 0.000 0.297 35 T C 0.866 175.536 174.700 -0.049 0.000 1.036 35 T CA -0.261 61.818 62.100 -0.034 0.000 1.044 35 T CB 1.205 70.058 68.868 -0.026 0.000 0.993 35 T HN 0.300 nan 8.240 nan 0.000 0.535 36 M N 2.182 121.743 119.600 -0.064 0.000 2.228 36 M HA 0.142 4.727 4.480 0.175 0.000 0.351 36 M C 0.681 176.932 176.300 -0.081 0.000 1.233 36 M CA 0.096 55.337 55.300 -0.097 0.000 1.129 36 M CB 0.288 32.812 32.600 -0.128 0.000 1.604 36 M HN 0.790 nan 8.290 nan 0.000 0.457 37 N N 3.764 122.408 118.700 -0.093 0.000 2.699 37 N HA 0.237 5.081 4.740 0.175 0.000 0.232 37 N C 0.395 175.873 175.510 -0.053 0.000 1.027 37 N CA -0.336 52.685 53.050 -0.047 0.000 0.920 37 N CB 0.585 39.058 38.487 -0.024 0.000 1.148 37 N HN 0.730 nan 8.380 nan 0.000 0.509 38 L N 2.283 123.490 121.223 -0.026 0.000 2.456 38 L HA -0.050 4.395 4.340 0.175 0.000 0.224 38 L C 1.660 178.678 176.870 0.247 0.000 1.148 38 L CA 0.560 55.432 54.840 0.053 0.000 0.825 38 L CB -0.092 41.994 42.059 0.046 0.000 0.937 38 L HN 0.712 nan 8.230 nan 0.000 0.450 39 M N -1.239 118.468 119.600 0.178 0.000 2.556 39 M HA 0.101 4.686 4.480 0.175 0.000 0.245 39 M C 0.343 176.861 176.300 0.363 0.000 1.128 39 M CA 0.539 55.984 55.300 0.243 0.000 1.069 39 M CB -0.793 31.885 32.600 0.130 0.000 1.469 39 M HN 0.100 nan 8.290 nan 0.000 0.494 40 N N 0.108 119.021 118.700 0.356 0.000 2.549 40 N HA 0.166 5.010 4.740 0.175 0.000 0.281 40 N C -2.338 173.379 175.510 0.344 0.000 1.084 40 N CA -0.106 53.109 53.050 0.275 0.000 0.862 40 N CB 1.146 39.695 38.487 0.103 0.000 1.333 40 N HN -0.074 nan 8.380 nan 0.000 0.523 41 W N 1.440 122.745 121.300 0.007 0.000 2.606 41 W HA 0.474 5.239 4.660 0.175 0.000 0.332 41 W C 0.327 176.794 176.519 -0.086 0.000 1.052 41 W CA -0.607 56.716 57.345 -0.038 0.000 1.223 41 W CB 0.965 30.413 29.460 -0.021 0.000 1.383 41 W HN 0.229 nan 8.180 nan 0.000 0.524 42 E N 2.129 122.399 120.200 0.115 0.000 2.134 42 E HA 0.468 4.922 4.350 0.175 0.000 0.278 42 E C -0.740 175.880 176.600 0.034 0.000 0.959 42 E CA -0.349 56.075 56.400 0.040 0.000 0.783 42 E CB 0.893 30.596 29.700 0.005 0.000 1.095 42 E HN 0.277 nan 8.360 nan 0.000 0.399 43 C N 1.984 121.289 119.300 0.008 0.000 2.771 43 C HA 0.943 5.508 4.460 0.175 0.000 0.333 43 C C -0.182 174.818 174.990 0.017 0.000 1.267 43 C CA -0.701 58.315 59.018 -0.002 0.000 1.721 43 C CB 1.265 28.974 27.740 -0.052 0.000 2.222 43 C HN 0.800 nan 8.230 nan 0.000 0.485 44 A N 0.840 123.689 122.820 0.048 0.000 2.459 44 A HA 0.835 5.260 4.320 0.175 0.000 0.296 44 A C -1.321 176.264 177.584 0.003 0.000 1.039 44 A CA -0.253 51.808 52.037 0.039 0.000 0.698 44 A CB 0.657 19.664 19.000 0.011 0.000 1.261 44 A HN 0.780 nan 8.150 nan 0.000 0.405 45 I N 4.076 124.642 120.570 -0.006 0.000 2.389 45 I HA 0.393 4.668 4.170 0.175 0.000 0.288 45 I C -2.296 173.710 176.117 -0.185 0.000 0.999 45 I CA -2.229 58.944 61.300 -0.211 0.000 1.129 45 I CB 2.698 40.749 38.000 0.085 0.000 1.288 45 I HN 0.439 nan 8.210 nan 0.000 0.444 46 P HA 0.153 nan 4.420 nan 0.000 0.284 46 P C 0.009 177.324 177.300 0.026 0.000 1.253 46 P CA -0.151 62.820 63.100 -0.215 0.000 0.800 46 P CB 1.144 32.679 31.700 -0.274 0.000 0.961 47 G N 2.701 111.634 108.800 0.221 0.000 2.432 47 G HA2 0.057 4.122 3.960 0.175 0.000 0.239 47 G HA3 0.057 4.122 3.960 0.175 0.000 0.239 47 G C -0.183 174.868 174.900 0.252 0.000 1.291 47 G CA -0.392 44.962 45.100 0.422 0.000 0.863 47 G HN 0.501 nan 8.290 nan 0.000 0.560 48 K N 1.225 121.772 120.400 0.244 0.000 2.379 48 K HA 0.101 4.526 4.320 0.175 0.000 0.284 48 K C 0.743 177.464 176.600 0.201 0.000 1.044 48 K CA -0.334 56.073 56.287 0.200 0.000 0.974 48 K CB 0.417 33.019 32.500 0.171 0.000 0.962 48 K HN 0.492 nan 8.250 nan 0.000 0.474 49 K N 2.451 122.952 120.400 0.169 0.000 2.448 49 K HA -0.018 4.407 4.320 0.175 0.000 0.278 49 K C 0.588 177.270 176.600 0.137 0.000 1.009 49 K CA 1.246 57.621 56.287 0.146 0.000 0.995 49 K CB 0.265 32.841 32.500 0.127 0.000 0.917 49 K HN 0.846 nan 8.250 nan 0.000 0.481 50 G N 2.003 110.879 108.800 0.125 0.000 2.175 50 G HA2 -0.260 3.805 3.960 0.175 0.000 0.244 50 G HA3 -0.260 3.805 3.960 0.175 0.000 0.244 50 G C 0.043 175.024 174.900 0.135 0.000 0.982 50 G CA 0.467 45.635 45.100 0.113 0.000 0.641 50 G HN 0.881 nan 8.290 nan 0.000 0.527 51 T N -3.029 111.632 114.554 0.178 0.000 2.942 51 T HA 0.718 5.173 4.350 0.175 0.000 0.289 51 T C -1.673 173.162 174.700 0.225 0.000 1.044 51 T CA -1.161 61.080 62.100 0.234 0.000 1.023 51 T CB 2.790 71.858 68.868 0.334 0.000 1.123 51 T HN -0.140 nan 8.240 nan 0.000 0.512 52 P HA 0.076 nan 4.420 nan 0.000 0.228 52 P C 0.120 177.388 177.300 -0.052 0.000 1.151 52 P CA 0.616 63.723 63.100 0.011 0.000 0.770 52 P CB -0.090 31.552 31.700 -0.098 0.000 0.786 53 W N -0.120 121.266 121.300 0.144 0.000 3.077 53 W HA 0.165 4.924 4.660 0.166 0.000 0.266 53 W C 0.884 177.555 176.519 0.254 0.000 1.300 53 W CA -0.200 57.288 57.345 0.239 0.000 1.586 53 W CB -0.606 28.977 29.460 0.206 0.000 1.103 53 W HN -0.036 nan 8.180 nan 0.000 0.652 54 E N 0.331 120.731 120.200 0.334 0.000 2.481 54 E HA 0.209 4.663 4.350 0.175 0.000 0.263 54 E C 1.516 178.206 176.600 0.148 0.000 0.992 54 E CA 1.382 57.916 56.400 0.222 0.000 0.938 54 E CB 0.336 30.133 29.700 0.161 0.000 0.933 54 E HN 0.274 nan 8.360 nan 0.000 0.453 55 G N 2.473 111.333 108.800 0.100 0.000 2.284 55 G HA2 -0.253 3.811 3.960 0.175 0.000 0.247 55 G HA3 -0.253 3.811 3.960 0.175 0.000 0.247 55 G C 0.405 175.289 174.900 -0.027 0.000 1.012 55 G CA 0.042 45.165 45.100 0.038 0.000 0.618 55 G HN 0.889 nan 8.290 nan 0.000 0.521 56 G N -0.504 108.264 108.800 -0.053 0.000 2.425 56 G HA2 0.689 4.754 3.960 0.175 0.000 0.302 56 G HA3 0.689 4.754 3.960 0.175 0.000 0.302 56 G C -0.838 173.686 174.900 -0.626 0.000 1.159 56 G CA -0.287 44.599 45.100 -0.357 0.000 0.865 56 G HN 1.033 nan 8.290 nan 0.000 0.515 57 L N 1.581 122.404 121.223 -0.668 0.000 2.345 57 L HA 0.615 5.060 4.340 0.175 0.000 0.274 57 L C -1.401 175.133 176.870 -0.559 0.000 0.999 57 L CA -0.959 53.593 54.840 -0.480 0.000 0.849 57 L CB 0.723 42.654 42.059 -0.213 0.000 1.220 57 L HN 0.337 nan 8.230 nan 0.000 0.422 58 F N 4.034 123.983 119.950 -0.002 0.000 2.371 58 F HA 0.469 5.104 4.527 0.179 0.000 0.363 58 F C 0.644 176.483 175.800 0.064 0.000 1.122 58 F CA -0.636 57.335 58.000 -0.048 0.000 1.129 58 F CB 0.639 39.601 39.000 -0.063 0.000 1.173 58 F HN 0.283 nan 8.300 nan 0.000 0.489 59 K N 4.402 124.873 120.400 0.119 0.000 2.270 59 K HA 0.635 5.060 4.320 0.175 0.000 0.276 59 K C -0.736 175.956 176.600 0.154 0.000 1.023 59 K CA -0.524 55.823 56.287 0.100 0.000 0.955 59 K CB 1.570 34.089 32.500 0.032 0.000 0.975 59 K HN 0.664 nan 8.250 nan 0.000 0.471 60 L N 1.216 122.449 121.223 0.017 0.000 2.465 60 L HA 0.491 4.936 4.340 0.175 0.000 0.257 60 L C -1.450 175.344 176.870 -0.127 0.000 0.988 60 L CA -0.884 53.871 54.840 -0.141 0.000 0.827 60 L CB 2.177 43.951 42.059 -0.475 0.000 1.397 60 L HN 0.596 nan 8.230 nan 0.000 0.410 61 R N 3.756 124.166 120.500 -0.151 0.000 2.460 61 R HA 0.661 5.106 4.340 0.175 0.000 0.303 61 R C -1.449 174.731 176.300 -0.201 0.000 0.968 61 R CA -0.616 55.414 56.100 -0.116 0.000 0.889 61 R CB 1.513 31.765 30.300 -0.080 0.000 1.123 61 R HN 0.745 nan 8.270 nan 0.000 0.455 62 M N 6.040 125.523 119.600 -0.194 0.000 2.114 62 M HA 0.349 4.934 4.480 0.175 0.000 0.332 62 M C -1.134 174.900 176.300 -0.443 0.000 1.014 62 M CA -0.554 54.499 55.300 -0.411 0.000 0.956 62 M CB 1.681 33.984 32.600 -0.495 0.000 1.551 62 M HN 0.361 nan 8.290 nan 0.000 0.427 63 L N 4.062 124.961 121.223 -0.541 0.000 2.305 63 L HA 0.596 5.041 4.340 0.175 0.000 0.284 63 L C -1.138 175.367 176.870 -0.608 0.000 1.013 63 L CA -0.507 54.099 54.840 -0.390 0.000 0.819 63 L CB 1.063 42.987 42.059 -0.224 0.000 1.227 63 L HN 0.526 nan 8.230 nan 0.000 0.417 64 F N 1.996 121.794 119.950 -0.254 0.000 2.421 64 F HA 0.460 5.095 4.527 0.180 0.000 0.337 64 F C 0.592 176.292 175.800 -0.166 0.000 1.105 64 F CA -0.708 57.097 58.000 -0.325 0.000 1.049 64 F CB 1.244 39.936 39.000 -0.513 0.000 1.139 64 F HN 0.306 nan 8.300 nan 0.000 0.479 65 K N 1.327 121.750 120.400 0.039 0.000 2.090 65 K HA 0.149 4.574 4.320 0.175 0.000 0.250 65 K C 0.100 176.765 176.600 0.108 0.000 1.004 65 K CA -0.725 55.587 56.287 0.043 0.000 0.919 65 K CB 0.807 33.307 32.500 0.001 0.000 1.045 65 K HN 0.512 nan 8.250 nan 0.000 0.471 66 D N 1.436 121.880 120.400 0.074 0.000 2.263 66 D HA -0.155 4.590 4.640 0.175 0.000 0.208 66 D C 0.998 177.358 176.300 0.100 0.000 0.971 66 D CA 1.306 55.355 54.000 0.081 0.000 0.867 66 D CB -0.023 40.806 40.800 0.049 0.000 0.929 66 D HN 0.567 nan 8.370 nan 0.000 0.492 67 D N -0.788 119.671 120.400 0.098 0.000 2.328 67 D HA -0.140 4.605 4.640 0.175 0.000 0.221 67 D C 0.517 176.902 176.300 0.141 0.000 1.072 67 D CA -0.525 53.531 54.000 0.093 0.000 0.850 67 D CB -0.868 39.967 40.800 0.059 0.000 0.922 67 D HN 0.163 nan 8.370 nan 0.000 0.516 68 Y N 2.879 123.214 120.300 0.058 0.000 2.597 68 Y HA 0.127 4.782 4.550 0.174 0.000 0.336 68 Y C -1.556 174.408 175.900 0.107 0.000 1.216 68 Y CA -1.494 56.666 58.100 0.101 0.000 1.463 68 Y CB 0.902 39.445 38.460 0.137 0.000 1.303 68 Y HN -0.140 nan 8.280 nan 0.000 0.576 69 P HA 0.061 nan 4.420 nan 0.000 0.253 69 P C 0.427 177.823 177.300 0.160 0.000 1.459 69 P CA 0.451 63.243 63.100 -0.513 0.000 0.908 69 P CB 0.341 31.648 31.700 -0.655 0.000 1.470 70 S N -0.139 115.639 115.700 0.129 0.000 2.423 70 S HA -0.023 4.551 4.470 0.175 0.000 0.231 70 S C 1.193 175.958 174.600 0.275 0.000 1.014 70 S CA 0.810 59.125 58.200 0.192 0.000 0.965 70 S CB -0.207 63.051 63.200 0.096 0.000 0.785 70 S HN 0.473 nan 8.310 nan 0.000 0.495 71 S N 1.219 116.994 115.700 0.126 0.000 2.568 71 S HA 0.630 5.205 4.470 0.175 0.000 0.302 71 S C -3.141 171.065 174.600 -0.656 0.000 1.082 71 S CA -1.808 56.290 58.200 -0.171 0.000 1.009 71 S CB 2.084 65.223 63.200 -0.101 0.000 1.069 71 S HN -0.009 nan 8.310 nan 0.000 0.500 72 P HA 0.430 nan 4.420 nan 0.000 0.278 72 P C -2.723 174.100 177.300 -0.796 0.000 1.258 72 P CA -1.743 60.340 63.100 -1.695 0.000 0.811 72 P CB -0.064 30.857 31.700 -1.298 0.000 1.063 73 P HA 0.236 nan 4.420 nan 0.000 0.276 73 P C -0.618 176.315 177.300 -0.611 0.000 1.244 73 P CA -0.316 62.275 63.100 -0.849 0.000 0.801 73 P CB 0.917 31.744 31.700 -1.454 0.000 1.006 74 K N 1.132 121.212 120.400 -0.534 0.000 2.234 74 K HA 0.377 4.802 4.320 0.175 0.000 0.277 74 K C -1.276 175.097 176.600 -0.380 0.000 1.038 74 K CA -0.485 55.582 56.287 -0.367 0.000 0.888 74 K CB 0.225 32.560 32.500 -0.275 0.000 1.091 74 K HN 0.450 nan 8.250 nan 0.000 0.467 75 C N 4.448 123.553 119.300 -0.324 0.000 2.298 75 C HA 0.457 5.022 4.460 0.175 0.000 0.323 75 C C -0.496 174.314 174.990 -0.300 0.000 1.284 75 C CA -0.819 57.992 59.018 -0.346 0.000 1.577 75 C CB 0.175 27.693 27.740 -0.370 0.000 2.249 75 C HN 0.822 nan 8.230 nan 0.000 0.497 76 K N 2.709 122.934 120.400 -0.292 0.000 2.471 76 K HA 0.544 4.969 4.320 0.175 0.000 0.252 76 K C -1.211 175.269 176.600 -0.201 0.000 0.938 76 K CA -0.443 55.727 56.287 -0.194 0.000 0.796 76 K CB 0.810 33.248 32.500 -0.102 0.000 1.161 76 K HN 0.501 nan 8.250 nan 0.000 0.425 77 F N 2.621 122.541 119.950 -0.050 0.000 2.484 77 F HA 0.125 4.751 4.527 0.164 0.000 0.360 77 F C 0.420 176.197 175.800 -0.038 0.000 1.101 77 F CA 0.435 58.403 58.000 -0.053 0.000 1.251 77 F CB 0.842 39.809 39.000 -0.057 0.000 1.132 77 F HN 0.416 nan 8.300 nan 0.000 0.570 78 E N 5.374 125.669 120.200 0.158 0.000 2.279 78 E HA 0.262 4.717 4.350 0.175 0.000 0.252 78 E C -2.396 174.233 176.600 0.048 0.000 0.894 78 E CA -1.920 54.531 56.400 0.085 0.000 0.785 78 E CB 1.632 31.359 29.700 0.046 0.000 1.237 78 E HN 0.293 nan 8.360 nan 0.000 0.418 79 P HA 0.278 nan 4.420 nan 0.000 0.277 79 P C -2.657 174.710 177.300 0.112 0.000 1.271 79 P CA -1.803 61.360 63.100 0.105 0.000 0.795 79 P CB 0.043 31.850 31.700 0.179 0.000 1.101 80 P HA 0.118 nan 4.420 nan 0.000 0.266 80 P C -0.385 176.998 177.300 0.137 0.000 1.195 80 P CA 0.670 63.867 63.100 0.160 0.000 0.768 80 P CB 0.274 32.067 31.700 0.155 0.000 0.838 81 L N 2.364 123.633 121.223 0.077 0.000 2.334 81 L HA 0.470 4.915 4.340 0.175 0.000 0.270 81 L C 0.234 177.214 176.870 0.183 0.000 1.018 81 L CA -1.016 53.853 54.840 0.048 0.000 0.811 81 L CB 0.856 42.721 42.059 -0.323 0.000 1.271 81 L HN 0.280 nan 8.230 nan 0.000 0.443 82 F N 3.203 123.218 119.950 0.109 0.000 2.434 82 F HA 0.315 4.950 4.527 0.180 0.000 0.358 82 F C -0.183 175.768 175.800 0.251 0.000 1.136 82 F CA 0.317 58.394 58.000 0.129 0.000 1.157 82 F CB -0.287 38.739 39.000 0.043 0.000 1.167 82 F HN 0.326 nan 8.300 nan 0.000 0.539 83 H N 7.134 126.057 119.070 -0.245 0.000 3.140 83 H HA 0.194 4.850 4.556 0.166 0.000 0.336 83 H C -2.602 172.625 175.328 -0.168 0.000 1.142 83 H CA -1.282 54.701 56.048 -0.108 0.000 1.308 83 H CB 2.384 32.142 29.762 -0.007 0.000 1.970 83 H HN 0.219 nan 8.280 nan 0.000 0.521 84 P HA -0.080 nan 4.420 nan 0.000 0.217 84 P C 0.052 177.319 177.300 -0.055 0.000 1.148 84 P CA 1.575 64.547 63.100 -0.214 0.000 0.828 84 P CB 0.254 31.727 31.700 -0.378 0.000 0.783 85 N N -1.655 117.164 118.700 0.198 0.000 2.273 85 N HA 0.148 4.992 4.740 0.175 0.000 0.231 85 N C -0.941 174.550 175.510 -0.031 0.000 1.134 85 N CA -0.137 52.938 53.050 0.043 0.000 0.856 85 N CB 0.510 39.037 38.487 0.067 0.000 1.068 85 N HN -0.085 nan 8.380 nan 0.000 0.510 86 V N 1.643 121.568 119.914 0.018 0.000 2.409 86 V HA 0.264 4.489 4.120 0.175 0.000 0.291 86 V C -0.368 175.739 176.094 0.022 0.000 1.020 86 V CA -0.934 61.390 62.300 0.039 0.000 0.848 86 V CB 0.334 32.228 31.823 0.119 0.000 0.990 86 V HN 0.148 nan 8.190 nan 0.000 0.430 87 Y N 5.954 126.287 120.300 0.056 0.000 2.511 87 Y HA 0.116 4.668 4.550 0.003 0.000 0.347 87 Y C -1.108 174.827 175.900 0.059 0.000 1.257 87 Y CA -0.919 57.205 58.100 0.040 0.000 1.469 87 Y CB 0.210 38.680 38.460 0.016 0.000 1.353 87 Y HN 0.467 nan 8.280 nan 0.000 0.617 88 P HA -0.166 nan 4.420 nan 0.000 0.222 88 P C 1.259 178.646 177.300 0.145 0.000 1.147 88 P CA 2.095 65.297 63.100 0.170 0.000 0.790 88 P CB 0.112 31.897 31.700 0.141 0.000 0.780 89 S N -2.162 113.622 115.700 0.140 0.000 2.453 89 S HA 0.123 4.698 4.470 0.175 0.000 0.231 89 S C 1.792 176.452 174.600 0.100 0.000 1.005 89 S CA 1.029 59.277 58.200 0.079 0.000 0.949 89 S CB -1.034 62.169 63.200 0.006 0.000 0.774 89 S HN 0.274 nan 8.310 nan 0.000 0.510 90 G N 0.094 108.990 108.800 0.161 0.000 2.253 90 G HA2 -0.195 3.870 3.960 0.175 0.000 0.209 90 G HA3 -0.195 3.870 3.960 0.175 0.000 0.209 90 G C 0.187 175.190 174.900 0.171 0.000 0.997 90 G CA -0.083 45.126 45.100 0.182 0.000 0.640 90 G HN 0.583 nan 8.290 nan 0.000 0.496 91 T N 2.002 116.646 114.554 0.150 0.000 2.908 91 T HA 0.418 4.873 4.350 0.175 0.000 0.301 91 T C 0.695 175.498 174.700 0.172 0.000 1.019 91 T CA 0.472 62.643 62.100 0.119 0.000 1.152 91 T CB 1.758 70.698 68.868 0.121 0.000 0.966 91 T HN 0.605 nan 8.240 nan 0.000 0.540 92 V N 3.371 123.298 119.914 0.021 0.000 2.567 92 V HA 0.297 4.522 4.120 0.175 0.000 0.289 92 V C 0.415 176.496 176.094 -0.021 0.000 1.049 92 V CA -0.917 61.377 62.300 -0.010 0.000 0.969 92 V CB 1.241 32.988 31.823 -0.126 0.000 0.995 92 V HN 0.996 nan 8.190 nan 0.000 0.471 93 C N 5.839 125.113 119.300 -0.043 0.000 2.303 93 C HA 0.833 5.398 4.460 0.175 0.000 0.326 93 C C -0.204 174.758 174.990 -0.046 0.000 1.285 93 C CA -0.435 58.559 59.018 -0.041 0.000 1.675 93 C CB 0.410 28.096 27.740 -0.090 0.000 2.289 93 C HN 0.734 nan 8.230 nan 0.000 0.512 94 L N 2.462 123.668 121.223 -0.027 0.000 2.505 94 L HA 0.376 4.821 4.340 0.175 0.000 0.259 94 L C 1.004 177.881 176.870 0.012 0.000 0.952 94 L CA 0.282 55.114 54.840 -0.014 0.000 0.840 94 L CB 2.003 44.051 42.059 -0.018 0.000 1.358 94 L HN 0.676 nan 8.230 nan 0.000 0.409 95 S N 2.599 118.310 115.700 0.019 0.000 2.383 95 S HA -0.153 4.421 4.470 0.175 0.000 0.229 95 S C 1.634 176.279 174.600 0.075 0.000 1.030 95 S CA 2.045 60.266 58.200 0.036 0.000 1.002 95 S CB -0.493 62.722 63.200 0.026 0.000 0.829 95 S HN 0.678 nan 8.310 nan 0.000 0.467 96 I N -1.293 119.329 120.570 0.087 0.000 3.176 96 I HA 0.104 4.379 4.170 0.175 0.000 0.275 96 I C 1.035 177.317 176.117 0.275 0.000 1.298 96 I CA 1.028 62.426 61.300 0.163 0.000 1.445 96 I CB -0.328 37.749 38.000 0.129 0.000 1.075 96 I HN 0.131 nan 8.210 nan 0.000 0.482 97 L N 1.174 122.476 121.223 0.132 0.000 2.741 97 L HA 0.382 4.827 4.340 0.175 0.000 0.237 97 L C -0.037 176.823 176.870 -0.018 0.000 1.178 97 L CA 0.133 54.991 54.840 0.030 0.000 0.973 97 L CB -0.029 41.996 42.059 -0.055 0.000 1.255 97 L HN 0.248 nan 8.230 nan 0.000 0.498 98 E N 0.340 120.583 120.200 0.073 0.000 2.191 98 E HA 0.089 4.544 4.350 0.175 0.000 0.263 98 E C 0.137 176.810 176.600 0.122 0.000 0.881 98 E CA -0.214 56.214 56.400 0.045 0.000 0.757 98 E CB 2.134 31.858 29.700 0.040 0.000 1.147 98 E HN 0.083 nan 8.360 nan 0.000 0.414 99 E N 2.343 122.585 120.200 0.071 0.000 2.118 99 E HA -0.220 4.235 4.350 0.175 0.000 0.195 99 E C 0.447 177.123 176.600 0.127 0.000 0.992 99 E CA 1.228 57.718 56.400 0.151 0.000 0.804 99 E CB 0.298 30.034 29.700 0.060 0.000 0.741 99 E HN 0.423 nan 8.360 nan 0.000 0.458 100 D N -0.375 120.068 120.400 0.072 0.000 2.363 100 D HA -0.008 4.736 4.640 0.175 0.000 0.220 100 D C 0.923 177.254 176.300 0.053 0.000 0.994 100 D CA 0.730 54.761 54.000 0.052 0.000 0.890 100 D CB 0.286 41.104 40.800 0.030 0.000 0.906 100 D HN 0.165 nan 8.370 nan 0.000 0.530 101 K N -0.463 119.979 120.400 0.070 0.000 4.399 101 K HA 0.147 4.572 4.320 0.175 0.000 0.226 101 K C 0.382 177.021 176.600 0.066 0.000 1.205 101 K CA -0.311 56.010 56.287 0.057 0.000 1.822 101 K CB 0.469 32.997 32.500 0.048 0.000 2.605 101 K HN -0.236 nan 8.250 nan 0.000 0.531 102 D N 0.084 120.533 120.400 0.081 0.000 2.369 102 D HA -0.014 4.731 4.640 0.175 0.000 0.211 102 D C -0.413 175.938 176.300 0.086 0.000 1.077 102 D CA -0.127 53.910 54.000 0.061 0.000 0.842 102 D CB 0.177 41.000 40.800 0.039 0.000 0.947 102 D HN 0.283 nan 8.370 nan 0.000 0.509 103 W N 2.594 123.887 121.300 -0.011 0.000 2.210 103 W HA 0.181 4.947 4.660 0.177 0.000 0.330 103 W C -0.363 176.149 176.519 -0.012 0.000 1.334 103 W CA 0.292 57.632 57.345 -0.009 0.000 1.227 103 W CB 0.575 30.033 29.460 -0.004 0.000 1.178 103 W HN -0.182 nan 8.180 nan 0.000 0.560 104 R N 4.228 124.018 120.500 -1.183 0.000 2.752 104 R HA 0.199 4.644 4.340 0.175 0.000 0.271 104 R C -2.063 173.543 176.300 -1.158 0.000 1.026 104 R CA -1.575 53.986 56.100 -0.899 0.000 0.901 104 R CB 1.238 31.274 30.300 -0.440 0.000 1.243 104 R HN 0.088 nan 8.270 nan 0.000 0.463 105 P HA -0.084 nan 4.420 nan 0.000 0.222 105 P C 0.691 177.769 177.300 -0.369 0.000 1.147 105 P CA 1.138 63.969 63.100 -0.447 0.000 0.790 105 P CB 0.213 31.765 31.700 -0.246 0.000 0.780 106 A N -0.903 121.714 122.820 -0.338 0.000 2.239 106 A HA -0.022 4.403 4.320 0.175 0.000 0.209 106 A C 1.018 178.471 177.584 -0.218 0.000 1.171 106 A CA 0.361 52.265 52.037 -0.223 0.000 0.768 106 A CB -1.126 17.770 19.000 -0.173 0.000 0.790 106 A HN 0.153 nan 8.150 nan 0.000 0.478 107 I N 1.828 122.181 120.570 -0.361 0.000 2.371 107 I HA 0.180 4.454 4.170 0.175 0.000 0.290 107 I C 0.807 176.903 176.117 -0.035 0.000 1.028 107 I CA -0.247 60.914 61.300 -0.232 0.000 1.345 107 I CB 1.277 39.055 38.000 -0.369 0.000 1.407 107 I HN 0.266 nan 8.210 nan 0.000 0.501 108 T N 2.522 117.105 114.554 0.048 0.000 2.936 108 T HA 0.495 4.950 4.350 0.175 0.000 0.282 108 T C 1.171 175.954 174.700 0.137 0.000 1.003 108 T CA -0.754 61.413 62.100 0.111 0.000 1.005 108 T CB 1.770 70.694 68.868 0.093 0.000 1.097 108 T HN 0.410 nan 8.240 nan 0.000 0.532 109 I N 0.441 121.076 120.570 0.108 0.000 2.286 109 I HA -0.090 4.185 4.170 0.175 0.000 0.248 109 I C 2.802 178.967 176.117 0.080 0.000 1.115 109 I CA 1.328 62.633 61.300 0.008 0.000 1.392 109 I CB -0.306 37.574 38.000 -0.199 0.000 1.065 109 I HN 0.804 nan 8.210 nan 0.000 0.418 110 K N 1.054 121.591 120.400 0.229 0.000 2.026 110 K HA -0.295 4.130 4.320 0.175 0.000 0.208 110 K C 2.208 178.876 176.600 0.113 0.000 1.048 110 K CA 1.892 58.351 56.287 0.286 0.000 0.929 110 K CB -0.147 32.499 32.500 0.244 0.000 0.713 110 K HN 0.276 nan 8.250 nan 0.000 0.439 111 Q N 0.662 120.513 119.800 0.086 0.000 2.084 111 Q HA -0.152 4.293 4.340 0.175 0.000 0.202 111 Q C 2.013 178.048 176.000 0.060 0.000 0.978 111 Q CA 1.755 57.591 55.803 0.054 0.000 0.844 111 Q CB -0.084 28.680 28.738 0.042 0.000 0.898 111 Q HN 0.434 nan 8.270 nan 0.000 0.426 112 I N 0.328 120.941 120.570 0.072 0.000 2.179 112 I HA -0.307 3.968 4.170 0.175 0.000 0.242 112 I C 2.187 178.327 176.117 0.038 0.000 1.088 112 I CA 1.042 62.372 61.300 0.050 0.000 1.357 112 I CB -0.246 37.770 38.000 0.026 0.000 1.051 112 I HN 0.290 nan 8.210 nan 0.000 0.409 113 L N 0.079 121.339 121.223 0.062 0.000 2.083 113 L HA -0.204 4.241 4.340 0.175 0.000 0.209 113 L C 2.495 179.511 176.870 0.244 0.000 1.083 113 L CA 1.193 56.132 54.840 0.165 0.000 0.752 113 L CB -0.445 41.772 42.059 0.264 0.000 0.899 113 L HN 0.288 nan 8.230 nan 0.000 0.433 114 L N -0.633 120.654 121.223 0.107 0.000 2.156 114 L HA -0.084 4.361 4.340 0.175 0.000 0.208 114 L C 2.636 179.568 176.870 0.103 0.000 1.095 114 L CA 1.131 56.030 54.840 0.098 0.000 0.770 114 L CB -0.913 41.145 42.059 -0.002 0.000 0.914 114 L HN 0.292 nan 8.230 nan 0.000 0.439 115 G N 0.271 109.111 108.800 0.066 0.000 2.402 115 G HA2 -0.196 3.869 3.960 0.175 0.000 0.216 115 G HA3 -0.196 3.869 3.960 0.175 0.000 0.216 115 G C 1.572 176.484 174.900 0.020 0.000 1.162 115 G CA 0.541 45.665 45.100 0.039 0.000 0.777 115 G HN 0.279 nan 8.290 nan 0.000 0.539 116 I N 0.109 120.694 120.570 0.025 0.000 2.353 116 I HA -0.159 4.115 4.170 0.175 0.000 0.248 116 I C 2.815 178.921 176.117 -0.018 0.000 1.119 116 I CA 1.124 62.414 61.300 -0.015 0.000 1.417 116 I CB -0.235 37.750 38.000 -0.025 0.000 1.078 116 I HN 0.242 nan 8.210 nan 0.000 0.421 117 Q N 1.234 121.086 119.800 0.086 0.000 2.084 117 Q HA -0.296 4.149 4.340 0.175 0.000 0.202 117 Q C 2.153 178.139 176.000 -0.024 0.000 0.978 117 Q CA 2.022 57.869 55.803 0.073 0.000 0.844 117 Q CB -0.065 28.849 28.738 0.293 0.000 0.898 117 Q HN 0.520 nan 8.270 nan 0.000 0.426 118 E N -0.058 120.153 120.200 0.019 0.000 2.110 118 E HA -0.213 4.242 4.350 0.175 0.000 0.193 118 E C 2.077 178.648 176.600 -0.049 0.000 0.988 118 E CA 0.945 57.346 56.400 0.003 0.000 0.804 118 E CB -0.110 29.607 29.700 0.028 0.000 0.745 118 E HN 0.359 nan 8.360 nan 0.000 0.458 119 L N 1.050 122.225 121.223 -0.079 0.000 2.131 119 L HA -0.157 4.288 4.340 0.175 0.000 0.210 119 L C 2.073 178.863 176.870 -0.133 0.000 1.092 119 L CA 1.270 56.055 54.840 -0.091 0.000 0.759 119 L CB -0.291 41.690 42.059 -0.130 0.000 0.903 119 L HN 0.235 nan 8.230 nan 0.000 0.435 120 L N -0.439 120.543 121.223 -0.402 0.000 1.978 120 L HA -0.295 4.150 4.340 0.175 0.000 0.218 120 L C 2.073 178.635 176.870 -0.515 0.000 1.075 120 L CA 2.117 56.431 54.840 -0.875 0.000 0.767 120 L CB -0.712 40.503 42.059 -1.407 0.000 0.890 120 L HN 0.400 nan 8.230 nan 0.000 0.434 121 N N -0.853 117.681 118.700 -0.277 0.000 2.336 121 N HA -0.050 4.794 4.740 0.175 0.000 0.189 121 N C -0.049 175.561 175.510 0.167 0.000 1.113 121 N CA 0.314 53.443 53.050 0.131 0.000 0.858 121 N CB 0.399 39.001 38.487 0.192 0.000 0.970 121 N HN 0.147 nan 8.380 nan 0.000 0.471 122 E N 0.638 120.890 120.200 0.086 0.000 3.568 122 E HA 0.250 4.705 4.350 0.175 0.000 0.213 122 E C -2.540 174.083 176.600 0.039 0.000 1.197 122 E CA -2.040 54.401 56.400 0.069 0.000 1.126 122 E CB 0.998 30.726 29.700 0.047 0.000 1.285 122 E HN 0.287 nan 8.360 nan 0.000 0.418 123 P HA 0.020 nan 4.420 nan 0.000 0.272 123 P C -0.307 176.923 177.300 -0.117 0.000 1.223 123 P CA -0.329 62.731 63.100 -0.066 0.000 0.784 123 P CB 0.776 32.244 31.700 -0.386 0.000 0.923 124 N N 2.640 121.293 118.700 -0.078 0.000 2.602 124 N HA 0.065 4.910 4.740 0.175 0.000 0.238 124 N C 1.093 176.538 175.510 -0.109 0.000 1.084 124 N CA -0.340 52.665 53.050 -0.075 0.000 0.952 124 N CB -0.445 38.016 38.487 -0.044 0.000 1.244 124 N HN 0.144 nan 8.380 nan 0.000 0.512 125 I N 1.833 122.315 120.570 -0.146 0.000 2.567 125 I HA -0.176 4.099 4.170 0.175 0.000 0.257 125 I C 1.406 177.555 176.117 0.053 0.000 1.184 125 I CA 0.885 62.127 61.300 -0.096 0.000 1.451 125 I CB -0.776 37.131 38.000 -0.155 0.000 1.089 125 I HN 0.485 nan 8.210 nan 0.000 0.441 126 Q N 0.824 120.623 119.800 -0.002 0.000 2.369 126 Q HA 0.145 4.590 4.340 0.175 0.000 0.206 126 Q C 0.967 176.930 176.000 -0.062 0.000 0.963 126 Q CA 0.921 56.719 55.803 -0.007 0.000 0.894 126 Q CB -0.004 28.729 28.738 -0.010 0.000 0.965 126 Q HN 0.490 nan 8.270 nan 0.000 0.475 127 A N 1.312 124.083 122.820 -0.080 0.000 3.258 127 A HA 0.358 4.783 4.320 0.175 0.000 0.318 127 A C -2.543 174.950 177.584 -0.151 0.000 0.990 127 A CA -1.322 50.648 52.037 -0.113 0.000 0.885 127 A CB 0.170 19.123 19.000 -0.079 0.000 1.090 127 A HN -0.015 nan 8.150 nan 0.000 0.479 128 P HA 0.278 nan 4.420 nan 0.000 0.271 128 P C 0.541 177.684 177.300 -0.263 0.000 1.218 128 P CA 0.237 63.209 63.100 -0.212 0.000 0.780 128 P CB 1.705 33.232 31.700 -0.289 0.000 0.901 129 A N 2.391 125.024 122.820 -0.311 0.000 2.288 129 A HA 0.101 4.525 4.320 0.175 0.000 0.216 129 A C 0.881 178.269 177.584 -0.327 0.000 1.199 129 A CA 0.387 52.075 52.037 -0.582 0.000 0.891 129 A CB -0.160 18.263 19.000 -0.962 0.000 0.923 129 A HN 0.719 nan 8.150 nan 0.000 0.500 130 Q N -2.788 116.921 119.800 -0.152 0.000 2.379 130 Q HA 0.764 5.209 4.340 0.175 0.000 0.278 130 Q C 0.148 176.150 176.000 0.002 0.000 1.068 130 Q CA -0.306 55.479 55.803 -0.030 0.000 0.816 130 Q CB 1.826 30.571 28.738 0.013 0.000 1.387 130 Q HN 0.047 nan 8.270 nan 0.000 0.413 131 A N 1.382 124.227 122.820 0.042 0.000 1.930 131 A HA -0.155 4.269 4.320 0.175 0.000 0.215 131 A C 1.839 179.509 177.584 0.143 0.000 1.176 131 A CA 1.591 53.677 52.037 0.082 0.000 0.632 131 A CB -0.512 18.530 19.000 0.070 0.000 0.819 131 A HN 0.925 nan 8.150 nan 0.000 0.445 132 E N 0.658 120.938 120.200 0.134 0.000 2.021 132 E HA -0.147 4.308 4.350 0.175 0.000 0.200 132 E C 2.058 178.778 176.600 0.200 0.000 1.015 132 E CA 2.078 58.591 56.400 0.190 0.000 0.824 132 E CB -0.569 29.273 29.700 0.236 0.000 0.762 132 E HN 0.427 nan 8.360 nan 0.000 0.454 133 A N -0.623 122.206 122.820 0.015 0.000 1.933 133 A HA -0.179 4.245 4.320 0.175 0.000 0.218 133 A C 2.292 179.852 177.584 -0.041 0.000 1.175 133 A CA 1.711 53.578 52.037 -0.283 0.000 0.628 133 A CB -1.103 17.458 19.000 -0.731 0.000 0.814 133 A HN 0.581 nan 8.150 nan 0.000 0.444 134 Y N 1.181 121.412 120.300 -0.115 0.000 2.114 134 Y HA -0.205 4.456 4.550 0.184 0.000 0.284 134 Y C 2.656 178.559 175.900 0.005 0.000 1.143 134 Y CA 2.443 60.481 58.100 -0.103 0.000 1.135 134 Y CB -0.769 37.631 38.460 -0.101 0.000 0.980 134 Y HN 0.299 nan 8.280 nan 0.000 0.499 135 T N 1.482 116.108 114.554 0.121 0.000 2.652 135 T HA -0.232 4.223 4.350 0.175 0.000 0.267 135 T C 1.968 176.676 174.700 0.014 0.000 1.039 135 T CA 2.294 64.430 62.100 0.060 0.000 1.153 135 T CB -0.520 68.436 68.868 0.145 0.000 0.863 135 T HN 0.381 nan 8.240 nan 0.000 0.428 136 I N -0.337 120.308 120.570 0.125 0.000 2.252 136 I HA -0.159 4.116 4.170 0.175 0.000 0.245 136 I C 2.262 178.441 176.117 0.104 0.000 1.102 136 I CA 1.440 62.848 61.300 0.181 0.000 1.385 136 I CB -0.462 37.778 38.000 0.401 0.000 1.064 136 I HN 0.233 nan 8.210 nan 0.000 0.414 137 Y N 1.211 121.424 120.300 -0.145 0.000 2.165 137 Y HA -0.344 4.312 4.550 0.178 0.000 0.286 137 Y C 2.694 178.377 175.900 -0.362 0.000 1.155 137 Y CA 1.912 59.718 58.100 -0.491 0.000 1.164 137 Y CB -0.275 37.653 38.460 -0.887 0.000 0.978 137 Y HN 0.193 nan 8.280 nan 0.000 0.513 138 C N -0.169 119.010 119.300 -0.201 0.000 2.464 138 C HA -0.070 4.495 4.460 0.175 0.000 0.278 138 C C 2.417 177.306 174.990 -0.169 0.000 1.375 138 C CA 0.954 59.832 59.018 -0.233 0.000 1.761 138 C CB -0.896 26.613 27.740 -0.385 0.000 1.944 138 C HN 0.617 nan 8.230 nan 0.000 0.509 139 Q N -0.297 119.433 119.800 -0.118 0.000 2.339 139 Q HA 0.105 4.549 4.340 0.175 0.000 0.205 139 Q C 0.456 176.421 176.000 -0.059 0.000 0.925 139 Q CA 0.619 56.382 55.803 -0.066 0.000 0.898 139 Q CB 0.307 29.030 28.738 -0.025 0.000 1.013 139 Q HN 0.472 nan 8.270 nan 0.000 0.504 140 N N -0.043 118.620 118.700 -0.061 0.000 2.827 140 N HA 0.085 4.930 4.740 0.175 0.000 0.240 140 N C -0.288 175.194 175.510 -0.046 0.000 1.352 140 N CA 0.041 53.065 53.050 -0.044 0.000 0.760 140 N CB 0.845 39.329 38.487 -0.005 0.000 1.426 140 N HN -0.089 nan 8.380 nan 0.000 0.561 141 R N 1.468 121.889 120.500 -0.131 0.000 2.091 141 R HA 0.004 4.448 4.340 0.175 0.000 0.238 141 R C 1.303 177.597 176.300 -0.009 0.000 1.136 141 R CA 1.838 57.840 56.100 -0.164 0.000 0.959 141 R CB -0.624 29.521 30.300 -0.258 0.000 0.856 141 R HN 0.367 nan 8.270 nan 0.000 0.437 142 V N 0.674 120.576 119.914 -0.020 0.000 2.343 142 V HA -0.216 4.008 4.120 0.175 0.000 0.247 142 V C 2.281 178.379 176.094 0.007 0.000 1.051 142 V CA 2.206 64.502 62.300 -0.005 0.000 1.036 142 V CB -0.590 31.222 31.823 -0.018 0.000 0.654 142 V HN 0.418 nan 8.190 nan 0.000 0.451 143 E N -0.301 119.908 120.200 0.016 0.000 2.072 143 E HA -0.254 4.201 4.350 0.175 0.000 0.191 143 E C 2.043 178.667 176.600 0.041 0.000 0.985 143 E CA 1.636 58.042 56.400 0.010 0.000 0.801 143 E CB -0.556 29.155 29.700 0.018 0.000 0.750 143 E HN 0.667 nan 8.360 nan 0.000 0.452 144 Y N 1.411 121.715 120.300 0.006 0.000 2.097 144 Y HA -0.206 4.445 4.550 0.168 0.000 0.282 144 Y C 1.930 177.871 175.900 0.069 0.000 1.152 144 Y CA 2.293 60.459 58.100 0.110 0.000 1.136 144 Y CB -0.148 38.369 38.460 0.094 0.000 0.975 144 Y HN 0.041 nan 8.280 nan 0.000 0.498 145 E N 0.692 120.910 120.200 0.031 0.000 2.110 145 E HA -0.232 4.223 4.350 0.175 0.000 0.193 145 E C 2.121 178.613 176.600 -0.180 0.000 0.988 145 E CA 1.388 57.732 56.400 -0.093 0.000 0.804 145 E CB -0.388 29.325 29.700 0.021 0.000 0.745 145 E HN 0.562 nan 8.360 nan 0.000 0.458 146 K N 1.060 121.380 120.400 -0.133 0.000 2.057 146 K HA -0.124 4.301 4.320 0.175 0.000 0.207 146 K C 2.156 178.621 176.600 -0.225 0.000 1.049 146 K CA 1.131 57.330 56.287 -0.148 0.000 0.931 146 K CB 0.057 32.493 32.500 -0.107 0.000 0.714 146 K HN -0.040 nan 8.250 nan 0.000 0.440 147 R N 0.085 120.407 120.500 -0.295 0.000 2.092 147 R HA -0.065 4.380 4.340 0.175 0.000 0.231 147 R C 2.290 178.322 176.300 -0.446 0.000 1.119 147 R CA 1.184 57.021 56.100 -0.437 0.000 0.970 147 R CB -0.211 29.658 30.300 -0.718 0.000 0.864 147 R HN 0.052 nan 8.270 nan 0.000 0.440 148 V N 1.090 120.712 119.914 -0.486 0.000 2.358 148 V HA -0.234 3.991 4.120 0.175 0.000 0.246 148 V C 2.314 178.100 176.094 -0.513 0.000 1.047 148 V CA 1.683 63.596 62.300 -0.644 0.000 1.035 148 V CB -0.462 30.823 31.823 -0.897 0.000 0.658 148 V HN 0.295 nan 8.190 nan 0.000 0.452 149 R N 0.157 120.445 120.500 -0.352 0.000 2.081 149 R HA -0.136 4.309 4.340 0.175 0.000 0.235 149 R C 2.443 178.640 176.300 -0.172 0.000 1.131 149 R CA 1.510 57.477 56.100 -0.221 0.000 0.960 149 R CB -0.638 29.572 30.300 -0.151 0.000 0.856 149 R HN 0.536 nan 8.270 nan 0.000 0.436 150 A N 1.114 123.819 122.820 -0.192 0.000 1.902 150 A HA -0.251 4.174 4.320 0.175 0.000 0.217 150 A C 2.119 179.606 177.584 -0.161 0.000 1.181 150 A CA 1.487 53.423 52.037 -0.169 0.000 0.623 150 A CB -0.506 18.381 19.000 -0.189 0.000 0.818 150 A HN 0.405 nan 8.150 nan 0.000 0.443 151 Q N -0.582 119.123 119.800 -0.158 0.000 2.119 151 Q HA -0.066 4.379 4.340 0.175 0.000 0.201 151 Q C 2.084 178.166 176.000 0.137 0.000 0.972 151 Q CA 1.431 57.213 55.803 -0.035 0.000 0.847 151 Q CB -0.332 28.427 28.738 0.035 0.000 0.903 151 Q HN 0.585 nan 8.270 nan 0.000 0.433 152 A N 1.107 123.985 122.820 0.097 0.000 1.930 152 A HA -0.177 4.247 4.320 0.175 0.000 0.217 152 A C 2.015 179.627 177.584 0.048 0.000 1.175 152 A CA 1.534 53.701 52.037 0.216 0.000 0.627 152 A CB -0.455 18.640 19.000 0.157 0.000 0.815 152 A HN 0.376 nan 8.150 nan 0.000 0.443 153 K N 0.001 120.381 120.400 -0.033 0.000 2.103 153 K HA -0.128 4.297 4.320 0.175 0.000 0.204 153 K C 2.122 178.648 176.600 -0.122 0.000 1.052 153 K CA 1.523 57.769 56.287 -0.069 0.000 0.945 153 K CB -0.159 32.293 32.500 -0.080 0.000 0.722 153 K HN 0.437 nan 8.250 nan 0.000 0.443 154 K N -0.225 120.049 120.400 -0.209 0.000 2.097 154 K HA -0.122 4.303 4.320 0.175 0.000 0.206 154 K C 0.521 176.836 176.600 -0.475 0.000 1.049 154 K CA 1.229 57.275 56.287 -0.401 0.000 0.933 154 K CB 0.013 32.140 32.500 -0.622 0.000 0.717 154 K HN 0.074 nan 8.250 nan 0.000 0.442 155 F N 0.963 120.879 119.950 -0.057 0.000 2.730 155 F HA 0.341 4.972 4.527 0.172 0.000 0.295 155 F C 0.231 175.912 175.800 -0.198 0.000 1.143 155 F CA -0.710 57.217 58.000 -0.121 0.000 1.367 155 F CB 0.158 39.066 39.000 -0.152 0.000 0.970 155 F HN -0.058 nan 8.300 nan 0.000 0.514 156 A N 2.346 125.146 122.820 -0.034 0.000 2.409 156 A HA 0.481 4.906 4.320 0.175 0.000 0.267 156 A C -1.489 176.075 177.584 -0.034 0.000 1.127 156 A CA -1.040 50.966 52.037 -0.052 0.000 0.795 156 A CB -0.327 18.646 19.000 -0.044 0.000 1.061 156 A HN 0.130 nan 8.150 nan 0.000 0.502 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 157 P CB 0.000 31.680 31.700 -0.034 0.000 0.726