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 1qi8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 H N 3.198 122.244 119.070 -0.040 0.000 2.652 2 H HA 0.693 1.809 4.556 -5.733 0.000 0.298 2 H C -2.048 173.254 175.328 -0.043 0.000 1.076 2 H CA -0.157 55.868 56.048 -0.038 0.000 1.360 2 H CB 0.860 30.604 29.762 -0.029 0.000 1.421 2 H HN 0.708 nan 8.280 nan 0.000 0.464 3 L N 4.399 125.306 121.223 -0.526 0.000 2.386 3 L HA 0.188 1.089 4.340 -5.733 0.000 0.271 3 L C 0.805 177.373 176.870 -0.503 0.000 0.993 3 L CA -0.956 53.647 54.840 -0.395 0.000 0.819 3 L CB 2.280 44.197 42.059 -0.237 0.000 1.294 3 L HN 0.673 nan 8.230 nan 0.000 0.414 4 T N -1.059 113.309 114.554 -0.310 0.000 2.734 4 T HA 0.136 1.046 4.350 -5.733 0.000 0.314 4 T C -1.909 172.697 174.700 -0.156 0.000 1.057 4 T CA -1.054 60.927 62.100 -0.198 0.000 1.047 4 T CB 0.639 69.456 68.868 -0.084 0.000 0.991 4 T HN 0.360 nan 8.240 nan 0.000 0.540 5 P HA -0.063 nan 4.420 nan 0.000 0.215 5 P C 1.296 178.554 177.300 -0.069 0.000 1.153 5 P CA 1.111 64.164 63.100 -0.078 0.000 0.853 5 P CB -0.008 31.663 31.700 -0.049 0.000 0.788 6 E N 0.117 120.282 120.200 -0.059 0.000 2.058 6 E HA -0.195 0.715 4.350 -5.733 0.000 0.194 6 E C 1.961 178.523 176.600 -0.063 0.000 0.997 6 E CA 1.335 57.705 56.400 -0.050 0.000 0.801 6 E CB -0.952 28.724 29.700 -0.039 0.000 0.746 6 E HN 0.422 nan 8.360 nan 0.000 0.450 7 E N 0.524 120.674 120.200 -0.083 0.000 2.047 7 E HA -0.197 0.713 4.350 -5.733 0.000 0.191 7 E C 2.031 178.556 176.600 -0.124 0.000 0.987 7 E CA 1.214 57.553 56.400 -0.102 0.000 0.799 7 E CB -0.081 29.549 29.700 -0.116 0.000 0.752 7 E HN 0.094 nan 8.360 nan 0.000 0.449 8 K N 0.737 121.060 120.400 -0.129 0.000 2.057 8 K HA -0.145 0.735 4.320 -5.733 0.000 0.207 8 K C 2.318 178.863 176.600 -0.093 0.000 1.049 8 K CA 1.518 57.728 56.287 -0.130 0.000 0.931 8 K CB -0.192 32.233 32.500 -0.126 0.000 0.714 8 K HN -0.035 nan 8.250 nan 0.000 0.440 9 S N -0.268 115.392 115.700 -0.067 0.000 2.368 9 S HA -0.137 0.893 4.470 -5.733 0.000 0.225 9 S C 1.973 176.561 174.600 -0.020 0.000 1.030 9 S CA 1.270 59.448 58.200 -0.037 0.000 0.999 9 S CB -0.448 62.734 63.200 -0.029 0.000 0.844 9 S HN 0.479 nan 8.310 nan 0.000 0.459 10 A N 0.784 123.587 122.820 -0.029 0.000 1.908 10 A HA -0.016 0.865 4.320 -5.733 0.000 0.218 10 A C 2.353 179.965 177.584 0.048 0.000 1.181 10 A CA 1.858 53.897 52.037 0.003 0.000 0.627 10 A CB -1.084 17.907 19.000 -0.015 0.000 0.818 10 A HN 0.456 nan 8.150 nan 0.000 0.445 11 V N -0.491 119.383 119.914 -0.066 0.000 2.237 11 V HA -0.231 0.449 4.120 -5.733 0.000 0.245 11 V C 2.775 178.917 176.094 0.081 0.000 1.046 11 V CA 2.551 64.749 62.300 -0.169 0.000 1.007 11 V CB -1.272 30.298 31.823 -0.422 0.000 0.638 11 V HN 0.599 nan 8.190 nan 0.000 0.445 12 T N 0.299 114.874 114.554 0.036 0.000 2.746 12 T HA -0.160 0.750 4.350 -5.733 0.000 0.267 12 T C 2.017 176.813 174.700 0.160 0.000 1.039 12 T CA 1.638 63.800 62.100 0.104 0.000 1.142 12 T CB -0.439 68.447 68.868 0.031 0.000 0.866 12 T HN 0.562 nan 8.240 nan 0.000 0.444 13 A N 0.999 123.884 122.820 0.109 0.000 1.902 13 A HA 0.016 0.897 4.320 -5.733 0.000 0.217 13 A C 2.245 179.891 177.584 0.104 0.000 1.181 13 A CA 1.253 53.342 52.037 0.088 0.000 0.623 13 A CB -0.771 18.258 19.000 0.048 0.000 0.818 13 A HN 0.419 nan 8.150 nan 0.000 0.443 14 L N -1.459 119.850 121.223 0.143 0.000 2.056 14 L HA -0.078 0.822 4.340 -5.733 0.000 0.207 14 L C 2.263 179.244 176.870 0.185 0.000 1.078 14 L CA 1.579 56.455 54.840 0.060 0.000 0.749 14 L CB -0.443 41.670 42.059 0.089 0.000 0.901 14 L HN 0.675 nan 8.230 nan 0.000 0.433 15 W N 0.255 121.657 121.300 0.169 0.000 2.421 15 W HA -0.109 1.100 4.660 -5.751 0.000 0.270 15 W C 1.877 178.482 176.519 0.143 0.000 1.233 15 W CA 0.998 58.464 57.345 0.202 0.000 1.226 15 W CB -0.194 29.410 29.460 0.239 0.000 1.121 15 W HN 0.402 nan 8.180 nan 0.000 0.579 16 G N 0.645 109.561 108.800 0.193 0.000 2.470 16 G HA2 -0.274 0.246 3.960 -5.733 0.000 0.220 16 G HA3 -0.274 0.246 3.960 -5.733 0.000 0.220 16 G C 1.433 176.353 174.900 0.033 0.000 1.121 16 G CA 0.644 45.799 45.100 0.092 0.000 0.766 16 G HN 0.255 nan 8.290 nan 0.000 0.553 17 K N -0.306 120.125 120.400 0.052 0.000 2.374 17 K HA 0.243 1.123 4.320 -5.733 0.000 0.196 17 K C 0.086 176.751 176.600 0.109 0.000 1.023 17 K CA -0.318 56.036 56.287 0.111 0.000 1.103 17 K CB 1.084 33.724 32.500 0.234 0.000 0.848 17 K HN 0.107 nan 8.250 nan 0.000 0.528 18 V N 2.976 122.842 119.914 -0.081 0.000 2.555 18 V HA 0.003 0.683 4.120 -5.733 0.000 0.286 18 V C 0.151 176.067 176.094 -0.297 0.000 1.044 18 V CA -0.754 61.394 62.300 -0.253 0.000 1.026 18 V CB 0.851 32.224 31.823 -0.749 0.000 0.981 18 V HN 0.249 nan 8.190 nan 0.000 0.480 19 N N 4.897 123.444 118.700 -0.254 0.000 2.439 19 N HA 0.101 1.402 4.740 -5.733 0.000 0.243 19 N C 0.778 176.155 175.510 -0.223 0.000 1.088 19 N CA 0.004 52.933 53.050 -0.201 0.000 0.940 19 N CB 1.412 39.800 38.487 -0.165 0.000 1.180 19 N HN 0.366 nan 8.380 nan 0.000 0.505 20 V N 2.876 122.675 119.914 -0.192 0.000 2.324 20 V HA -0.254 0.426 4.120 -5.733 0.000 0.250 20 V C 1.416 177.473 176.094 -0.063 0.000 1.060 20 V CA 1.866 64.093 62.300 -0.121 0.000 1.042 20 V CB -0.333 31.494 31.823 0.008 0.000 0.650 20 V HN 0.597 nan 8.190 nan 0.000 0.450 21 D N -0.387 119.978 120.400 -0.058 0.000 2.117 21 D HA -0.134 1.066 4.640 -5.733 0.000 0.198 21 D C 2.222 178.482 176.300 -0.068 0.000 0.982 21 D CA 1.154 55.127 54.000 -0.045 0.000 0.828 21 D CB -0.161 40.615 40.800 -0.039 0.000 0.967 21 D HN 0.550 nan 8.370 nan 0.000 0.464 22 E N 0.236 120.373 120.200 -0.106 0.000 2.047 22 E HA -0.081 0.830 4.350 -5.733 0.000 0.191 22 E C 2.274 178.791 176.600 -0.138 0.000 0.987 22 E CA 0.466 56.791 56.400 -0.124 0.000 0.799 22 E CB 0.187 29.784 29.700 -0.172 0.000 0.752 22 E HN 0.043 nan 8.360 nan 0.000 0.449 23 V N 0.733 120.538 119.914 -0.181 0.000 2.427 23 V HA -0.165 0.515 4.120 -5.733 0.000 0.248 23 V C 2.300 178.353 176.094 -0.068 0.000 1.051 23 V CA 1.906 64.104 62.300 -0.169 0.000 1.048 23 V CB -0.790 30.900 31.823 -0.222 0.000 0.666 23 V HN 0.390 nan 8.190 nan 0.000 0.456 24 G N 0.152 108.931 108.800 -0.035 0.000 2.421 24 G HA2 -0.173 0.347 3.960 -5.733 0.000 0.216 24 G HA3 -0.173 0.347 3.960 -5.733 0.000 0.216 24 G C 1.627 176.547 174.900 0.033 0.000 1.171 24 G CA 0.949 46.063 45.100 0.023 0.000 0.775 24 G HN 0.577 nan 8.290 nan 0.000 0.543 25 G N 0.384 109.182 108.800 -0.003 0.000 2.422 25 G HA2 -0.098 0.422 3.960 -5.733 0.000 0.218 25 G HA3 -0.098 0.422 3.960 -5.733 0.000 0.218 25 G C 1.607 176.520 174.900 0.020 0.000 1.140 25 G CA 1.278 46.383 45.100 0.008 0.000 0.775 25 G HN 0.516 nan 8.290 nan 0.000 0.545 26 E N 0.853 121.047 120.200 -0.010 0.000 2.072 26 E HA 0.114 1.025 4.350 -5.733 0.000 0.190 26 E C 2.624 179.219 176.600 -0.008 0.000 0.982 26 E CA 1.340 57.729 56.400 -0.017 0.000 0.803 26 E CB -0.419 29.257 29.700 -0.040 0.000 0.755 26 E HN 0.257 nan 8.360 nan 0.000 0.453 27 A N -0.596 122.228 122.820 0.007 0.000 1.897 27 A HA -0.124 0.756 4.320 -5.733 0.000 0.215 27 A C 2.094 179.694 177.584 0.026 0.000 1.181 27 A CA 1.309 53.350 52.037 0.006 0.000 0.620 27 A CB -0.904 18.102 19.000 0.011 0.000 0.821 27 A HN 0.465 nan 8.150 nan 0.000 0.443 28 Y N 0.528 120.800 120.300 -0.047 0.000 2.263 28 Y HA 0.014 4.562 4.550 -0.003 0.000 0.292 28 Y C 2.583 178.438 175.900 -0.075 0.000 1.130 28 Y CA 1.005 59.071 58.100 -0.056 0.000 1.179 28 Y CB -0.522 37.902 38.460 -0.060 0.000 0.998 28 Y HN 0.307 nan 8.280 nan 0.000 0.532 29 G N -0.159 108.689 108.800 0.079 0.000 2.459 29 G HA2 -0.275 0.245 3.960 -5.733 0.000 0.217 29 G HA3 -0.275 0.245 3.960 -5.733 0.000 0.217 29 G C 1.745 176.609 174.900 -0.061 0.000 1.183 29 G CA 0.937 46.041 45.100 0.007 0.000 0.776 29 G HN 0.298 nan 8.290 nan 0.000 0.552 30 R N -0.474 119.982 120.500 -0.073 0.000 2.120 30 R HA -0.004 0.896 4.340 -5.733 0.000 0.234 30 R C 2.494 178.708 176.300 -0.144 0.000 1.123 30 R CA 1.024 57.057 56.100 -0.112 0.000 0.975 30 R CB -0.467 29.768 30.300 -0.108 0.000 0.866 30 R HN 0.388 nan 8.270 nan 0.000 0.446 31 L N 0.759 121.896 121.223 -0.143 0.000 2.046 31 L HA -0.161 0.739 4.340 -5.733 0.000 0.208 31 L C 1.794 178.561 176.870 -0.173 0.000 1.077 31 L CA 1.710 56.465 54.840 -0.142 0.000 0.747 31 L CB -0.221 41.658 42.059 -0.300 0.000 0.896 31 L HN 0.116 nan 8.230 nan 0.000 0.432 32 L N -1.428 119.685 121.223 -0.184 0.000 2.240 32 L HA -0.040 0.860 4.340 -5.733 0.000 0.211 32 L C 2.451 179.238 176.870 -0.137 0.000 1.106 32 L CA 0.884 55.640 54.840 -0.140 0.000 0.793 32 L CB -1.074 40.931 42.059 -0.089 0.000 0.927 32 L HN 0.187 nan 8.230 nan 0.000 0.446 33 V N -1.011 118.814 119.914 -0.149 0.000 2.379 33 V HA -0.139 0.542 4.120 -5.733 0.000 0.243 33 V C 2.505 178.460 176.094 -0.232 0.000 1.035 33 V CA 0.885 63.095 62.300 -0.149 0.000 1.035 33 V CB 0.073 31.817 31.823 -0.132 0.000 0.673 33 V HN 0.133 nan 8.190 nan 0.000 0.457 34 V N -1.438 118.266 119.914 -0.350 0.000 2.453 34 V HA -0.108 0.573 4.120 -5.733 0.000 0.247 34 V C 0.716 176.290 176.094 -0.867 0.000 1.048 34 V CA 1.330 63.265 62.300 -0.607 0.000 1.049 34 V CB -0.500 30.858 31.823 -0.776 0.000 0.672 34 V HN 0.604 nan 8.190 nan 0.000 0.457 35 Y N 0.157 120.188 120.300 -0.447 0.000 2.837 35 Y HA 0.399 1.493 4.550 -5.761 0.000 0.356 35 Y C -1.853 173.513 175.900 -0.890 0.000 1.035 35 Y CA -2.921 54.583 58.100 -0.995 0.000 1.165 35 Y CB 0.533 38.323 38.460 -1.117 0.000 1.147 35 Y HN 0.165 nan 8.280 nan 0.000 0.628 36 P HA -0.137 nan 4.420 nan 0.000 0.231 36 P C 0.905 178.206 177.300 0.002 0.000 1.158 36 P CA 1.104 64.131 63.100 -0.120 0.000 0.763 36 P CB -0.142 31.558 31.700 -0.001 0.000 0.805 37 W N 0.408 121.741 121.300 0.054 0.000 2.595 37 W HA -0.012 1.234 4.660 -5.690 0.000 0.257 37 W C 1.612 178.131 176.519 0.001 0.000 1.267 37 W CA 1.235 58.585 57.345 0.008 0.000 1.300 37 W CB -2.322 27.139 29.460 0.002 0.000 1.120 37 W HN -0.079 nan 8.180 nan 0.000 0.618 38 T N -1.281 113.177 114.554 -0.159 0.000 3.007 38 T HA -0.182 0.728 4.350 -5.733 0.000 0.270 38 T C 1.446 176.255 174.700 0.180 0.000 1.107 38 T CA 1.402 63.524 62.100 0.038 0.000 1.118 38 T CB -0.558 68.280 68.868 -0.051 0.000 0.889 38 T HN 0.455 nan 8.240 nan 0.000 0.506 39 Q N 0.975 120.837 119.800 0.104 0.000 2.500 39 Q HA -0.017 0.883 4.340 -5.733 0.000 0.213 39 Q C 2.454 178.474 176.000 0.033 0.000 0.974 39 Q CA 0.673 56.578 55.803 0.170 0.000 0.918 39 Q CB -0.308 28.488 28.738 0.097 0.000 0.980 39 Q HN 0.758 nan 8.270 nan 0.000 0.505 40 R N -0.075 120.326 120.500 -0.165 0.000 2.152 40 R HA -0.122 0.779 4.340 -5.733 0.000 0.232 40 R C 0.878 176.855 176.300 -0.538 0.000 1.117 40 R CA 1.302 57.180 56.100 -0.370 0.000 0.981 40 R CB -0.312 29.681 30.300 -0.512 0.000 0.870 40 R HN 0.180 nan 8.270 nan 0.000 0.451 41 F N -0.132 119.608 119.950 -0.351 0.000 2.789 41 F HA 0.215 1.294 4.527 -5.746 0.000 0.300 41 F C 0.393 175.584 175.800 -1.015 0.000 1.132 41 F CA 0.115 57.685 58.000 -0.718 0.000 1.404 41 F CB 0.267 38.666 39.000 -1.003 0.000 1.114 41 F HN -0.105 nan 8.300 nan 0.000 0.584 42 F N -0.602 119.290 119.950 -0.096 0.000 2.841 42 F HA 0.278 1.401 4.527 -5.674 0.000 0.358 42 F C 1.376 177.101 175.800 -0.125 0.000 1.261 42 F CA -0.782 56.993 58.000 -0.376 0.000 1.233 42 F CB -0.341 38.251 39.000 -0.681 0.000 1.008 42 F HN -0.146 nan 8.300 nan 0.000 0.507 43 E N 0.132 120.355 120.200 0.038 0.000 2.265 43 E HA -0.137 0.773 4.350 -5.733 0.000 0.196 43 E C 1.952 178.651 176.600 0.164 0.000 0.996 43 E CA 1.330 57.783 56.400 0.088 0.000 0.832 43 E CB -0.003 29.718 29.700 0.036 0.000 0.756 43 E HN 0.408 nan 8.360 nan 0.000 0.491 44 S N -0.512 115.331 115.700 0.238 0.000 2.605 44 S HA 0.061 1.091 4.470 -5.733 0.000 0.217 44 S C 1.182 176.037 174.600 0.425 0.000 0.958 44 S CA -0.321 58.049 58.200 0.283 0.000 0.919 44 S CB -0.249 63.101 63.200 0.249 0.000 0.780 44 S HN -0.017 nan 8.310 nan 0.000 0.507 45 F N 2.666 122.702 119.950 0.144 0.000 2.780 45 F HA 0.440 1.524 4.527 -5.738 0.000 0.299 45 F C 1.802 177.648 175.800 0.078 0.000 1.146 45 F CA -0.198 57.876 58.000 0.123 0.000 1.428 45 F CB -0.278 38.821 39.000 0.165 0.000 1.115 45 F HN 0.535 nan 8.300 nan 0.000 0.583 46 G N -0.126 108.812 108.800 0.230 0.000 2.378 46 G HA2 -0.184 0.336 3.960 -5.733 0.000 0.198 46 G HA3 -0.184 0.336 3.960 -5.733 0.000 0.198 46 G C -1.190 173.781 174.900 0.119 0.000 1.223 46 G CA -0.618 44.560 45.100 0.130 0.000 1.088 46 G HN 0.057 nan 8.290 nan 0.000 0.530 47 D N 0.778 121.227 120.400 0.082 0.000 2.339 47 D HA 0.494 1.695 4.640 -5.733 0.000 0.256 47 D C 1.190 177.533 176.300 0.071 0.000 1.214 47 D CA 0.071 54.111 54.000 0.065 0.000 0.877 47 D CB 0.352 41.178 40.800 0.043 0.000 1.111 47 D HN 0.457 nan 8.370 nan 0.000 0.478 48 L N 2.936 124.201 121.223 0.070 0.000 3.267 48 L HA 0.092 0.992 4.340 -5.733 0.000 0.289 48 L C 1.757 178.650 176.870 0.037 0.000 1.260 48 L CA -0.150 54.727 54.840 0.062 0.000 1.034 48 L CB 0.232 42.342 42.059 0.084 0.000 1.413 48 L HN 0.343 nan 8.230 nan 0.000 0.594 49 S N -1.423 114.296 115.700 0.031 0.000 2.414 49 S HA -0.011 1.020 4.470 -5.733 0.000 0.227 49 S C 1.066 175.672 174.600 0.010 0.000 1.022 49 S CA 0.739 58.952 58.200 0.021 0.000 0.958 49 S CB -0.326 62.887 63.200 0.021 0.000 0.797 49 S HN 0.461 nan 8.310 nan 0.000 0.493 50 T N -2.509 112.049 114.554 0.006 0.000 2.916 50 T HA 0.604 1.514 4.350 -5.733 0.000 0.292 50 T C -2.671 172.023 174.700 -0.010 0.000 1.064 50 T CA -1.922 60.176 62.100 -0.004 0.000 1.011 50 T CB 1.521 70.387 68.868 -0.003 0.000 1.152 50 T HN -0.202 nan 8.240 nan 0.000 0.510 51 P HA -0.053 nan 4.420 nan 0.000 0.215 51 P C 1.058 178.345 177.300 -0.022 0.000 1.153 51 P CA 1.034 64.116 63.100 -0.030 0.000 0.853 51 P CB 0.005 31.681 31.700 -0.041 0.000 0.788 52 D N -0.631 119.759 120.400 -0.016 0.000 2.117 52 D HA -0.134 1.067 4.640 -5.733 0.000 0.197 52 D C 1.985 178.282 176.300 -0.004 0.000 0.987 52 D CA 1.633 55.627 54.000 -0.011 0.000 0.829 52 D CB -0.618 40.177 40.800 -0.009 0.000 0.961 52 D HN 0.075 nan 8.370 nan 0.000 0.460 53 A N 0.785 123.606 122.820 0.001 0.000 1.877 53 A HA -0.133 0.747 4.320 -5.733 0.000 0.216 53 A C 2.598 180.192 177.584 0.016 0.000 1.186 53 A CA 1.240 53.282 52.037 0.010 0.000 0.620 53 A CB -0.804 18.206 19.000 0.016 0.000 0.822 53 A HN 0.132 nan 8.150 nan 0.000 0.443 54 V N 0.289 120.211 119.914 0.013 0.000 2.255 54 V HA -0.311 0.369 4.120 -5.733 0.000 0.247 54 V C 2.695 178.797 176.094 0.013 0.000 1.051 54 V CA 2.138 64.450 62.300 0.019 0.000 1.018 54 V CB -0.702 31.122 31.823 0.001 0.000 0.641 54 V HN 0.528 nan 8.190 nan 0.000 0.445 55 M N 0.387 119.985 119.600 -0.002 0.000 2.213 55 M HA -0.036 1.004 4.480 -5.733 0.000 0.263 55 M C 2.057 178.355 176.300 -0.004 0.000 1.062 55 M CA 1.902 57.198 55.300 -0.006 0.000 1.105 55 M CB -1.503 31.087 32.600 -0.017 0.000 1.385 55 M HN 0.457 nan 8.290 nan 0.000 0.417 56 G N 0.127 108.926 108.800 -0.002 0.000 3.042 56 G HA2 -0.064 0.456 3.960 -5.733 0.000 0.212 56 G HA3 -0.064 0.456 3.960 -5.733 0.000 0.212 56 G C 0.497 175.395 174.900 -0.004 0.000 1.166 56 G CA -0.256 44.841 45.100 -0.005 0.000 0.767 56 G HN 0.368 nan 8.290 nan 0.000 0.546 57 N N 1.435 120.139 118.700 0.006 0.000 2.420 57 N HA 0.134 1.434 4.740 -5.733 0.000 0.262 57 N C -1.168 174.331 175.510 -0.020 0.000 1.144 57 N CA -1.761 51.292 53.050 0.005 0.000 0.952 57 N CB 2.219 40.731 38.487 0.041 0.000 1.081 57 N HN -0.069 nan 8.380 nan 0.000 0.480 58 P HA -0.148 nan 4.420 nan 0.000 0.218 58 P C 0.569 177.795 177.300 -0.123 0.000 1.148 58 P CA 1.489 64.546 63.100 -0.071 0.000 0.822 58 P CB 0.457 32.115 31.700 -0.069 0.000 0.784 59 K N -0.510 119.771 120.400 -0.199 0.000 2.155 59 K HA -0.012 0.868 4.320 -5.733 0.000 0.203 59 K C 2.117 178.550 176.600 -0.279 0.000 1.052 59 K CA 0.741 56.767 56.287 -0.435 0.000 0.948 59 K CB -0.540 31.423 32.500 -0.895 0.000 0.728 59 K HN -0.010 nan 8.250 nan 0.000 0.448 60 V N 1.958 121.862 119.914 -0.017 0.000 2.358 60 V HA -0.240 0.440 4.120 -5.733 0.000 0.246 60 V C 1.955 178.049 176.094 0.000 0.000 1.047 60 V CA 1.710 64.074 62.300 0.107 0.000 1.035 60 V CB -0.312 31.584 31.823 0.121 0.000 0.658 60 V HN 0.272 nan 8.190 nan 0.000 0.452 61 K N 0.239 120.622 120.400 -0.029 0.000 2.097 61 K HA -0.055 0.826 4.320 -5.733 0.000 0.205 61 K C 2.286 178.845 176.600 -0.068 0.000 1.050 61 K CA 1.353 57.616 56.287 -0.040 0.000 0.938 61 K CB -0.372 32.105 32.500 -0.038 0.000 0.718 61 K HN 0.464 nan 8.250 nan 0.000 0.442 62 A N 1.206 123.973 122.820 -0.088 0.000 1.898 62 A HA -0.232 0.649 4.320 -5.733 0.000 0.216 62 A C 2.170 179.697 177.584 -0.096 0.000 1.181 62 A CA 1.571 53.556 52.037 -0.087 0.000 0.620 62 A CB -0.450 18.485 19.000 -0.107 0.000 0.819 62 A HN 0.247 nan 8.150 nan 0.000 0.442 63 Q N 0.036 119.764 119.800 -0.120 0.000 2.084 63 Q HA -0.017 0.883 4.340 -5.733 0.000 0.202 63 Q C 1.925 177.676 176.000 -0.415 0.000 0.978 63 Q CA 2.198 57.879 55.803 -0.204 0.000 0.844 63 Q CB -1.017 27.632 28.738 -0.149 0.000 0.898 63 Q HN 0.467 nan 8.270 nan 0.000 0.426 64 G N 0.906 109.478 108.800 -0.380 0.000 2.459 64 G HA2 -0.362 0.158 3.960 -5.733 0.000 0.217 64 G HA3 -0.362 0.158 3.960 -5.733 0.000 0.217 64 G C 1.391 176.237 174.900 -0.089 0.000 1.183 64 G CA 1.055 46.014 45.100 -0.236 0.000 0.776 64 G HN 0.451 nan 8.290 nan 0.000 0.552 65 K N 0.419 120.783 120.400 -0.059 0.000 2.020 65 K HA -0.176 0.704 4.320 -5.733 0.000 0.212 65 K C 2.478 179.092 176.600 0.024 0.000 1.050 65 K CA 1.777 58.059 56.287 -0.009 0.000 0.929 65 K CB -0.250 32.239 32.500 -0.019 0.000 0.714 65 K HN 0.258 nan 8.250 nan 0.000 0.443 66 K N 0.087 120.487 120.400 -0.001 0.000 2.001 66 K HA -0.159 0.721 4.320 -5.733 0.000 0.214 66 K C 2.048 178.699 176.600 0.084 0.000 1.050 66 K CA 1.894 58.202 56.287 0.035 0.000 0.934 66 K CB -0.138 32.372 32.500 0.016 0.000 0.718 66 K HN 0.025 nan 8.250 nan 0.000 0.443 67 V N 1.599 121.543 119.914 0.049 0.000 2.295 67 V HA -0.245 0.435 4.120 -5.733 0.000 0.246 67 V C 2.276 178.493 176.094 0.206 0.000 1.049 67 V CA 1.481 63.859 62.300 0.129 0.000 1.024 67 V CB -0.294 31.582 31.823 0.089 0.000 0.648 67 V HN 0.388 nan 8.190 nan 0.000 0.447 68 L N 0.144 121.480 121.223 0.189 0.000 2.201 68 L HA -0.067 0.833 4.340 -5.733 0.000 0.212 68 L C 2.473 179.574 176.870 0.385 0.000 1.105 68 L CA 1.624 56.641 54.840 0.294 0.000 0.775 68 L CB -1.041 41.151 42.059 0.222 0.000 0.913 68 L HN 0.502 nan 8.230 nan 0.000 0.440 69 G N -0.541 108.414 108.800 0.259 0.000 2.418 69 G HA2 -0.266 0.254 3.960 -5.733 0.000 0.217 69 G HA3 -0.266 0.254 3.960 -5.733 0.000 0.217 69 G C 1.697 176.749 174.900 0.254 0.000 1.158 69 G CA 0.777 46.019 45.100 0.237 0.000 0.771 69 G HN 0.489 nan 8.290 nan 0.000 0.545 70 A N 0.185 123.156 122.820 0.251 0.000 1.929 70 A HA 0.152 1.032 4.320 -5.733 0.000 0.216 70 A C 2.139 179.939 177.584 0.360 0.000 1.176 70 A CA 1.365 53.558 52.037 0.259 0.000 0.628 70 A CB -0.502 18.664 19.000 0.276 0.000 0.816 70 A HN 0.390 nan 8.150 nan 0.000 0.444 71 F N 0.787 120.880 119.950 0.238 0.000 2.126 71 F HA -0.171 0.930 4.527 -5.710 0.000 0.299 71 F C 2.651 178.528 175.800 0.127 0.000 1.096 71 F CA 1.836 59.951 58.000 0.193 0.000 1.255 71 F CB -0.314 38.757 39.000 0.118 0.000 0.997 71 F HN 0.230 nan 8.300 nan 0.000 0.479 72 S N -0.072 115.852 115.700 0.374 0.000 2.382 72 S HA -0.197 0.834 4.470 -5.733 0.000 0.228 72 S C 1.695 176.361 174.600 0.109 0.000 1.027 72 S CA 1.734 60.118 58.200 0.307 0.000 0.991 72 S CB -0.545 63.028 63.200 0.621 0.000 0.823 72 S HN 0.481 nan 8.310 nan 0.000 0.469 73 D N 0.693 121.165 120.400 0.121 0.000 2.178 73 D HA 0.004 1.204 4.640 -5.733 0.000 0.201 73 D C 2.029 178.350 176.300 0.034 0.000 0.980 73 D CA 1.146 55.190 54.000 0.073 0.000 0.842 73 D CB -0.932 39.887 40.800 0.032 0.000 0.948 73 D HN 0.521 nan 8.370 nan 0.000 0.472 74 G N 0.389 109.155 108.800 -0.057 0.000 2.422 74 G HA2 -0.180 0.340 3.960 -5.733 0.000 0.218 74 G HA3 -0.180 0.340 3.960 -5.733 0.000 0.218 74 G C 1.431 176.252 174.900 -0.132 0.000 1.140 74 G CA 0.122 45.169 45.100 -0.087 0.000 0.775 74 G HN 0.169 nan 8.290 nan 0.000 0.545 75 L N 1.102 122.158 121.223 -0.278 0.000 2.362 75 L HA 0.180 1.080 4.340 -5.733 0.000 0.219 75 L C 2.953 179.700 176.870 -0.205 0.000 1.134 75 L CA 1.064 55.707 54.840 -0.328 0.000 0.807 75 L CB -0.656 41.098 42.059 -0.509 0.000 0.927 75 L HN 0.289 nan 8.230 nan 0.000 0.447 76 A N -1.949 120.777 122.820 -0.156 0.000 2.169 76 A HA -0.062 0.818 4.320 -5.733 0.000 0.212 76 A C 0.630 177.873 177.584 -0.567 0.000 1.153 76 A CA 0.535 52.390 52.037 -0.303 0.000 0.756 76 A CB -0.669 18.162 19.000 -0.282 0.000 0.813 76 A HN 0.541 nan 8.150 nan 0.000 0.471 77 H N -1.126 117.861 119.070 -0.138 0.000 2.534 77 H HA 0.327 1.442 4.556 -5.734 0.000 0.250 77 H C 0.623 175.878 175.328 -0.121 0.000 1.256 77 H CA -0.591 55.380 56.048 -0.129 0.000 1.000 77 H CB 0.368 30.035 29.762 -0.158 0.000 1.801 77 H HN 0.149 nan 8.280 nan 0.000 0.569 78 L N 0.568 121.742 121.223 -0.081 0.000 2.265 78 L HA -0.113 0.788 4.340 -5.733 0.000 0.215 78 L C 1.073 177.909 176.870 -0.057 0.000 1.117 78 L CA 1.468 56.255 54.840 -0.089 0.000 0.782 78 L CB -0.196 41.784 42.059 -0.132 0.000 0.914 78 L HN 0.450 nan 8.230 nan 0.000 0.441 79 D N -1.268 119.107 120.400 -0.042 0.000 2.347 79 D HA -0.019 1.182 4.640 -5.733 0.000 0.213 79 D C 0.622 176.915 176.300 -0.013 0.000 0.985 79 D CA 0.485 54.470 54.000 -0.025 0.000 0.879 79 D CB 0.124 40.910 40.800 -0.024 0.000 0.919 79 D HN 0.155 nan 8.370 nan 0.000 0.526 80 N N 0.267 118.964 118.700 -0.005 0.000 2.700 80 N HA 0.122 1.423 4.740 -5.733 0.000 0.242 80 N C 0.797 176.297 175.510 -0.016 0.000 1.541 80 N CA -0.050 52.992 53.050 -0.013 0.000 0.764 80 N CB 0.207 38.686 38.487 -0.014 0.000 1.319 80 N HN -0.050 nan 8.380 nan 0.000 0.518 81 L N 0.427 121.654 121.223 0.006 0.000 2.093 81 L HA -0.057 0.843 4.340 -5.733 0.000 0.208 81 L C 2.064 178.998 176.870 0.107 0.000 1.085 81 L CA 1.089 55.980 54.840 0.085 0.000 0.755 81 L CB -0.008 42.106 42.059 0.093 0.000 0.904 81 L HN 0.238 nan 8.230 nan 0.000 0.435 82 K N 0.040 120.440 120.400 -0.000 0.000 2.032 82 K HA -0.143 0.738 4.320 -5.733 0.000 0.209 82 K C 2.110 178.704 176.600 -0.011 0.000 1.048 82 K CA 1.449 57.709 56.287 -0.045 0.000 0.927 82 K CB -0.484 31.872 32.500 -0.240 0.000 0.712 82 K HN 0.390 nan 8.250 nan 0.000 0.441 83 G N 0.061 108.835 108.800 -0.044 0.000 2.408 83 G HA2 -0.204 0.316 3.960 -5.733 0.000 0.217 83 G HA3 -0.204 0.316 3.960 -5.733 0.000 0.217 83 G C 1.438 176.272 174.900 -0.110 0.000 1.150 83 G CA 1.131 46.200 45.100 -0.053 0.000 0.776 83 G HN 0.219 nan 8.290 nan 0.000 0.542 84 T N 0.770 115.212 114.554 -0.187 0.000 2.746 84 T HA -0.052 0.858 4.350 -5.733 0.000 0.267 84 T C 1.457 175.872 174.700 -0.475 0.000 1.039 84 T CA 0.789 62.639 62.100 -0.417 0.000 1.142 84 T CB -0.241 68.263 68.868 -0.606 0.000 0.866 84 T HN 0.219 nan 8.240 nan 0.000 0.444 85 F N 0.592 120.490 119.950 -0.088 0.000 2.639 85 F HA 0.543 1.635 4.527 -5.725 0.000 0.300 85 F C 1.883 177.673 175.800 -0.017 0.000 1.109 85 F CA -0.933 57.028 58.000 -0.066 0.000 1.335 85 F CB -0.462 38.481 39.000 -0.095 0.000 1.014 85 F HN 0.079 nan 8.300 nan 0.000 0.537 86 A N -0.218 122.669 122.820 0.111 0.000 1.902 86 A HA -0.170 0.710 4.320 -5.733 0.000 0.217 86 A C 2.320 179.965 177.584 0.101 0.000 1.181 86 A CA 2.455 54.563 52.037 0.118 0.000 0.623 86 A CB -1.005 18.044 19.000 0.082 0.000 0.818 86 A HN 0.300 nan 8.150 nan 0.000 0.443 87 T N 0.363 114.955 114.554 0.063 0.000 2.777 87 T HA -0.054 0.856 4.350 -5.733 0.000 0.266 87 T C 1.783 176.545 174.700 0.103 0.000 1.040 87 T CA 1.451 63.586 62.100 0.058 0.000 1.141 87 T CB -0.342 68.538 68.868 0.022 0.000 0.868 87 T HN 0.353 nan 8.240 nan 0.000 0.444 88 L N 0.807 122.122 121.223 0.153 0.000 2.217 88 L HA -0.043 0.857 4.340 -5.733 0.000 0.211 88 L C 2.837 179.881 176.870 0.290 0.000 1.107 88 L CA 0.674 55.662 54.840 0.248 0.000 0.783 88 L CB -0.512 41.725 42.059 0.298 0.000 0.919 88 L HN 0.275 nan 8.230 nan 0.000 0.442 89 S N 0.161 115.986 115.700 0.208 0.000 2.353 89 S HA -0.238 0.792 4.470 -5.733 0.000 0.222 89 S C 1.856 176.550 174.600 0.157 0.000 1.035 89 S CA 1.677 60.010 58.200 0.221 0.000 1.025 89 S CB -0.096 63.245 63.200 0.235 0.000 0.902 89 S HN 0.444 nan 8.310 nan 0.000 0.440 90 E N 0.210 120.469 120.200 0.098 0.000 2.118 90 E HA -0.170 0.740 4.350 -5.733 0.000 0.195 90 E C 2.082 178.679 176.600 -0.005 0.000 0.992 90 E CA 1.318 57.732 56.400 0.024 0.000 0.804 90 E CB -0.293 29.425 29.700 0.031 0.000 0.741 90 E HN 0.433 nan 8.360 nan 0.000 0.458 91 L N 0.493 121.742 121.223 0.045 0.000 2.017 91 L HA -0.194 0.706 4.340 -5.733 0.000 0.208 91 L C 1.939 178.767 176.870 -0.071 0.000 1.073 91 L CA 2.032 56.861 54.840 -0.017 0.000 0.745 91 L CB -0.427 41.632 42.059 -0.000 0.000 0.894 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -2.066 117.000 119.070 -0.007 0.000 2.421 92 H HA -0.158 0.948 4.556 -5.751 0.000 0.298 92 H C 2.344 177.606 175.328 -0.111 0.000 1.087 92 H CA 1.713 57.786 56.048 0.042 0.000 1.330 92 H CB -0.453 29.501 29.762 0.320 0.000 1.388 92 H HN 0.569 nan 8.280 nan 0.000 0.526 93 C N 0.318 119.425 119.300 -0.322 0.000 2.587 93 C HA -0.086 0.934 4.460 -5.733 0.000 0.282 93 C C 2.244 177.038 174.990 -0.326 0.000 1.277 93 C CA 1.012 59.607 59.018 -0.705 0.000 1.702 93 C CB -0.448 26.579 27.740 -1.189 0.000 2.113 93 C HN 0.540 nan 8.230 nan 0.000 0.490 94 D N 0.329 120.594 120.400 -0.225 0.000 2.183 94 D HA -0.047 1.154 4.640 -5.733 0.000 0.203 94 D C 2.222 178.364 176.300 -0.264 0.000 0.969 94 D CA 1.081 55.005 54.000 -0.127 0.000 0.842 94 D CB -0.262 40.534 40.800 -0.006 0.000 0.957 94 D HN 0.575 nan 8.370 nan 0.000 0.484 95 K N -0.146 120.053 120.400 -0.336 0.000 2.287 95 K HA 0.221 1.101 4.320 -5.733 0.000 0.199 95 K C 2.114 178.383 176.600 -0.551 0.000 1.061 95 K CA 0.111 56.184 56.287 -0.358 0.000 0.976 95 K CB 0.352 32.744 32.500 -0.179 0.000 0.898 95 K HN 0.168 nan 8.250 nan 0.000 0.492 96 L N 0.564 121.506 121.223 -0.469 0.000 2.513 96 L HA 0.127 1.027 4.340 -5.733 0.000 0.222 96 L C -0.281 176.464 176.870 -0.210 0.000 1.096 96 L CA 0.015 54.663 54.840 -0.319 0.000 0.857 96 L CB -0.466 41.418 42.059 -0.291 0.000 1.026 96 L HN 0.282 nan 8.230 nan 0.000 0.469 97 H N -0.458 118.622 119.070 0.017 0.000 2.677 97 H HA -0.109 1.007 4.556 -5.733 0.000 0.321 97 H C -0.327 175.089 175.328 0.146 0.000 1.171 97 H CA 0.144 56.241 56.048 0.081 0.000 1.139 97 H CB -2.057 27.762 29.762 0.094 0.000 1.515 97 H HN 0.050 nan 8.280 nan 0.000 0.423 98 V N 1.361 121.348 119.914 0.123 0.000 2.383 98 V HA 0.055 0.735 4.120 -5.733 0.000 0.275 98 V C 1.006 177.128 176.094 0.046 0.000 1.036 98 V CA -0.634 61.606 62.300 -0.099 0.000 0.889 98 V CB 1.928 33.607 31.823 -0.241 0.000 0.985 98 V HN 0.309 nan 8.190 nan 0.000 0.459 99 D N 7.071 127.504 120.400 0.055 0.000 2.450 99 D HA 0.092 1.292 4.640 -5.733 0.000 0.247 99 D C -1.643 174.411 176.300 -0.410 0.000 1.162 99 D CA -1.606 52.353 54.000 -0.068 0.000 0.879 99 D CB 1.894 42.717 40.800 0.038 0.000 1.163 99 D HN 0.243 nan 8.370 nan 0.000 0.472 100 P HA -0.082 nan 4.420 nan 0.000 0.230 100 P C 0.872 177.831 177.300 -0.569 0.000 1.158 100 P CA 0.548 63.108 63.100 -0.900 0.000 0.769 100 P CB 0.308 31.654 31.700 -0.589 0.000 0.807 101 E N 0.777 120.790 120.200 -0.313 0.000 2.209 101 E HA -0.218 0.692 4.350 -5.733 0.000 0.196 101 E C 1.449 177.935 176.600 -0.190 0.000 0.993 101 E CA 1.592 57.888 56.400 -0.174 0.000 0.819 101 E CB -1.077 28.573 29.700 -0.083 0.000 0.745 101 E HN 0.242 nan 8.360 nan 0.000 0.477 102 N N -0.815 117.720 118.700 -0.274 0.000 2.149 102 N HA -0.152 1.148 4.740 -5.733 0.000 0.188 102 N C 1.174 176.605 175.510 -0.132 0.000 1.019 102 N CA 1.449 54.379 53.050 -0.201 0.000 0.857 102 N CB -0.262 38.115 38.487 -0.185 0.000 0.997 102 N HN 0.169 nan 8.380 nan 0.000 0.426 103 F N 0.884 120.793 119.950 -0.068 0.000 2.171 103 F HA -0.024 1.039 4.527 -5.773 0.000 0.300 103 F C 2.407 178.166 175.800 -0.069 0.000 1.090 103 F CA 0.728 58.681 58.000 -0.078 0.000 1.293 103 F CB -0.672 38.261 39.000 -0.111 0.000 1.013 103 F HN 0.023 nan 8.300 nan 0.000 0.486 104 R N 0.600 121.145 120.500 0.075 0.000 2.090 104 R HA -0.071 0.829 4.340 -5.733 0.000 0.228 104 R C 2.164 178.445 176.300 -0.030 0.000 1.110 104 R CA 0.835 56.950 56.100 0.025 0.000 0.973 104 R CB -0.332 29.964 30.300 -0.005 0.000 0.869 104 R HN 0.307 nan 8.270 nan 0.000 0.440 105 L N 0.670 121.831 121.223 -0.104 0.000 2.046 105 L HA -0.206 0.694 4.340 -5.733 0.000 0.208 105 L C 2.459 179.271 176.870 -0.097 0.000 1.077 105 L CA 0.719 55.431 54.840 -0.214 0.000 0.747 105 L CB -0.458 41.369 42.059 -0.386 0.000 0.896 105 L HN 0.255 nan 8.230 nan 0.000 0.432 106 L N 0.309 121.504 121.223 -0.048 0.000 2.083 106 L HA -0.075 0.825 4.340 -5.733 0.000 0.209 106 L C 2.340 179.207 176.870 -0.005 0.000 1.083 106 L CA 2.046 56.868 54.840 -0.029 0.000 0.752 106 L CB -1.033 41.030 42.059 0.007 0.000 0.899 106 L HN 0.129 nan 8.230 nan 0.000 0.433 107 G N -0.715 108.099 108.800 0.023 0.000 2.440 107 G HA2 -0.310 0.210 3.960 -5.733 0.000 0.218 107 G HA3 -0.310 0.210 3.960 -5.733 0.000 0.218 107 G C 1.448 176.380 174.900 0.054 0.000 1.154 107 G CA 0.870 45.996 45.100 0.044 0.000 0.767 107 G HN 0.452 nan 8.290 nan 0.000 0.552 108 N N 0.211 118.939 118.700 0.046 0.000 2.216 108 N HA -0.062 1.238 4.740 -5.733 0.000 0.183 108 N C 2.357 177.908 175.510 0.068 0.000 1.017 108 N CA 0.876 53.968 53.050 0.069 0.000 0.861 108 N CB -0.427 38.100 38.487 0.066 0.000 0.986 108 N HN 0.179 nan 8.380 nan 0.000 0.428 109 V N 1.518 121.468 119.914 0.060 0.000 2.343 109 V HA -0.176 0.504 4.120 -5.733 0.000 0.247 109 V C 2.353 178.444 176.094 -0.004 0.000 1.051 109 V CA 1.019 63.342 62.300 0.037 0.000 1.036 109 V CB -0.508 31.334 31.823 0.032 0.000 0.654 109 V HN 0.200 nan 8.190 nan 0.000 0.451 110 L N -0.071 121.143 121.223 -0.014 0.000 2.083 110 L HA -0.108 0.792 4.340 -5.733 0.000 0.209 110 L C 2.330 179.174 176.870 -0.044 0.000 1.083 110 L CA 1.800 56.616 54.840 -0.040 0.000 0.752 110 L CB -0.508 41.501 42.059 -0.083 0.000 0.899 110 L HN 0.121 nan 8.230 nan 0.000 0.433 111 V N -1.251 118.672 119.914 0.014 0.000 2.343 111 V HA -0.349 0.331 4.120 -5.733 0.000 0.247 111 V C 2.640 178.688 176.094 -0.077 0.000 1.051 111 V CA 1.895 64.215 62.300 0.034 0.000 1.036 111 V CB -0.754 31.183 31.823 0.189 0.000 0.654 111 V HN 0.641 nan 8.190 nan 0.000 0.451 112 C N -0.692 118.595 119.300 -0.020 0.000 2.413 112 C HA -0.113 0.907 4.460 -5.733 0.000 0.277 112 C C 2.747 177.692 174.990 -0.076 0.000 1.265 112 C CA 0.953 59.951 59.018 -0.035 0.000 1.752 112 C CB -0.818 26.911 27.740 -0.019 0.000 1.998 112 C HN 0.452 nan 8.230 nan 0.000 0.489 113 V N 0.767 120.632 119.914 -0.082 0.000 2.358 113 V HA -0.185 0.495 4.120 -5.733 0.000 0.246 113 V C 2.288 178.321 176.094 -0.102 0.000 1.047 113 V CA 1.718 63.986 62.300 -0.054 0.000 1.035 113 V CB -0.557 31.232 31.823 -0.055 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.198 121.272 121.223 -0.248 0.000 2.046 114 L HA -0.163 0.737 4.340 -5.733 0.000 0.208 114 L C 2.742 179.303 176.870 -0.515 0.000 1.077 114 L CA 1.631 56.260 54.840 -0.352 0.000 0.747 114 L CB -0.845 40.813 42.059 -0.668 0.000 0.896 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -1.061 121.322 122.820 -0.728 0.000 1.902 115 A HA -0.279 0.601 4.320 -5.733 0.000 0.217 115 A C 2.283 179.843 177.584 -0.040 0.000 1.181 115 A CA 1.718 53.556 52.037 -0.331 0.000 0.623 115 A CB -0.962 18.015 19.000 -0.038 0.000 0.818 115 A HN 0.531 nan 8.150 nan 0.000 0.443 116 H N -2.002 116.992 119.070 -0.126 0.000 2.353 116 H HA -0.209 0.907 4.556 -5.733 0.000 0.300 116 H C 2.161 177.426 175.328 -0.104 0.000 1.090 116 H CA 2.117 58.116 56.048 -0.081 0.000 1.327 116 H CB -0.069 29.650 29.762 -0.073 0.000 1.383 116 H HN 0.717 nan 8.280 nan 0.000 0.508 117 H N -0.524 118.369 119.070 -0.295 0.000 2.333 117 H HA -0.072 1.047 4.556 -5.729 0.000 0.302 117 H C 1.523 176.519 175.328 -0.553 0.000 1.075 117 H CA 1.895 57.633 56.048 -0.517 0.000 1.348 117 H CB -0.233 29.160 29.762 -0.614 0.000 1.393 117 H HN 0.210 nan 8.280 nan 0.000 0.509 118 F N 0.023 119.871 119.950 -0.170 0.000 2.743 118 F HA 0.218 1.303 4.527 -5.737 0.000 0.297 118 F C 1.991 177.750 175.800 -0.068 0.000 1.131 118 F CA 0.690 58.612 58.000 -0.130 0.000 1.426 118 F CB -0.140 38.873 39.000 0.022 0.000 1.116 118 F HN 0.481 nan 8.300 nan 0.000 0.583 119 G N 1.623 110.472 108.800 0.082 0.000 2.583 119 G HA2 -0.468 0.053 3.960 -5.733 0.000 0.292 119 G HA3 -0.468 0.053 3.960 -5.733 0.000 0.292 119 G C 1.295 176.287 174.900 0.152 0.000 1.203 119 G CA 0.648 45.795 45.100 0.079 0.000 0.987 119 G HN 0.448 nan 8.290 nan 0.000 0.554 120 K N 0.880 121.343 120.400 0.105 0.000 2.280 120 K HA 0.048 0.929 4.320 -5.733 0.000 0.202 120 K C 2.102 178.769 176.600 0.113 0.000 1.047 120 K CA 2.058 58.403 56.287 0.097 0.000 0.942 120 K CB -0.123 32.412 32.500 0.059 0.000 0.739 120 K HN 0.623 nan 8.250 nan 0.000 0.457 121 E N 0.455 120.738 120.200 0.139 0.000 2.204 121 E HA -0.162 0.748 4.350 -5.733 0.000 0.195 121 E C -0.185 176.506 176.600 0.153 0.000 0.990 121 E CA 0.346 56.821 56.400 0.125 0.000 0.821 121 E CB -0.009 29.771 29.700 0.133 0.000 0.750 121 E HN 0.401 nan 8.360 nan 0.000 0.477 122 F N 2.956 122.942 119.950 0.060 0.000 2.659 122 F HA 0.093 1.183 4.527 -5.728 0.000 0.360 122 F C 0.206 176.038 175.800 0.053 0.000 1.218 122 F CA -0.233 57.797 58.000 0.050 0.000 1.317 122 F CB -0.505 38.552 39.000 0.096 0.000 1.697 122 F HN -0.153 nan 8.300 nan 0.000 0.637 123 T N 1.362 115.859 114.554 -0.095 0.000 2.748 123 T HA 0.144 1.055 4.350 -5.733 0.000 0.304 123 T C -1.477 173.121 174.700 -0.169 0.000 1.041 123 T CA -1.254 60.794 62.100 -0.086 0.000 1.033 123 T CB 0.843 69.677 68.868 -0.056 0.000 0.995 123 T HN 0.167 nan 8.240 nan 0.000 0.536 124 P HA -0.050 nan 4.420 nan 0.000 0.215 124 P C -1.422 175.817 177.300 -0.101 0.000 1.157 124 P CA 1.389 64.443 63.100 -0.078 0.000 0.874 124 P CB -1.100 30.583 31.700 -0.027 0.000 0.790 125 P HA -0.068 nan 4.420 nan 0.000 0.219 125 P C 1.569 178.807 177.300 -0.103 0.000 1.150 125 P CA 0.947 64.002 63.100 -0.075 0.000 0.814 125 P CB -0.418 31.250 31.700 -0.053 0.000 0.787 126 V N 0.226 120.040 119.914 -0.167 0.000 2.358 126 V HA -0.251 0.429 4.120 -5.733 0.000 0.246 126 V C 2.784 178.720 176.094 -0.263 0.000 1.047 126 V CA 1.879 64.067 62.300 -0.186 0.000 1.035 126 V CB -1.266 30.415 31.823 -0.236 0.000 0.658 126 V HN 0.176 nan 8.190 nan 0.000 0.452 127 Q N 0.130 119.592 119.800 -0.563 0.000 2.096 127 Q HA -0.237 0.663 4.340 -5.733 0.000 0.204 127 Q C 2.247 178.229 176.000 -0.030 0.000 0.982 127 Q CA 2.090 57.641 55.803 -0.420 0.000 0.850 127 Q CB -0.296 28.274 28.738 -0.281 0.000 0.901 127 Q HN 0.620 nan 8.270 nan 0.000 0.422 128 A N 0.831 123.622 122.820 -0.049 0.000 1.908 128 A HA -0.166 0.714 4.320 -5.733 0.000 0.218 128 A C 2.297 179.889 177.584 0.013 0.000 1.181 128 A CA 1.835 53.873 52.037 0.001 0.000 0.627 128 A CB -1.034 17.956 19.000 -0.016 0.000 0.818 128 A HN 0.589 nan 8.150 nan 0.000 0.445 129 A N -1.552 121.262 122.820 -0.011 0.000 1.877 129 A HA -0.105 0.776 4.320 -5.733 0.000 0.216 129 A C 2.105 179.647 177.584 -0.069 0.000 1.186 129 A CA 1.607 53.606 52.037 -0.063 0.000 0.620 129 A CB -0.840 18.099 19.000 -0.102 0.000 0.822 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 Y N 0.270 120.595 120.300 0.042 0.000 2.274 130 Y HA -0.203 0.906 4.550 -5.736 0.000 0.290 130 Y C 2.867 178.839 175.900 0.120 0.000 1.145 130 Y CA 1.728 59.905 58.100 0.128 0.000 1.203 130 Y CB -0.045 38.577 38.460 0.270 0.000 0.984 130 Y HN 0.340 nan 8.280 nan 0.000 0.533 131 Q N 0.436 120.368 119.800 0.221 0.000 2.084 131 Q HA -0.195 0.705 4.340 -5.733 0.000 0.202 131 Q C 2.053 178.108 176.000 0.092 0.000 0.978 131 Q CA 1.367 57.262 55.803 0.153 0.000 0.844 131 Q CB -0.286 28.520 28.738 0.113 0.000 0.898 131 Q HN 0.517 nan 8.270 nan 0.000 0.426 132 K N 0.100 120.528 120.400 0.048 0.000 2.057 132 K HA -0.090 0.790 4.320 -5.733 0.000 0.207 132 K C 2.230 178.830 176.600 0.001 0.000 1.049 132 K CA 1.234 57.529 56.287 0.013 0.000 0.931 132 K CB -0.106 32.382 32.500 -0.021 0.000 0.714 132 K HN 0.003 nan 8.250 nan 0.000 0.440 133 V N 1.576 121.478 119.914 -0.021 0.000 2.343 133 V HA -0.218 0.463 4.120 -5.733 0.000 0.247 133 V C 2.424 178.546 176.094 0.047 0.000 1.051 133 V CA 1.895 64.168 62.300 -0.046 0.000 1.036 133 V CB -0.513 31.226 31.823 -0.140 0.000 0.654 133 V HN 0.245 nan 8.190 nan 0.000 0.451 134 V N -0.804 119.204 119.914 0.155 0.000 2.515 134 V HA -0.101 0.579 4.120 -5.733 0.000 0.250 134 V C 2.449 178.599 176.094 0.093 0.000 1.058 134 V CA 1.804 64.221 62.300 0.194 0.000 1.064 134 V CB -1.281 30.667 31.823 0.209 0.000 0.675 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.479 124.338 122.820 0.066 0.000 1.898 135 A HA 0.078 0.958 4.320 -5.733 0.000 0.216 135 A C 2.416 180.004 177.584 0.006 0.000 1.181 135 A CA 1.926 53.985 52.037 0.037 0.000 0.620 135 A CB -1.533 17.487 19.000 0.035 0.000 0.819 135 A HN 0.694 nan 8.150 nan 0.000 0.442 136 G N -0.484 108.310 108.800 -0.009 0.000 2.446 136 G HA2 -0.149 0.371 3.960 -5.733 0.000 0.217 136 G HA3 -0.149 0.371 3.960 -5.733 0.000 0.217 136 G C 1.524 176.376 174.900 -0.078 0.000 1.168 136 G CA 1.323 46.400 45.100 -0.038 0.000 0.771 136 G HN 0.318 nan 8.290 nan 0.000 0.551 137 V N 1.498 121.340 119.914 -0.121 0.000 2.343 137 V HA -0.114 0.567 4.120 -5.733 0.000 0.247 137 V C 3.326 179.237 176.094 -0.304 0.000 1.051 137 V CA 2.012 64.141 62.300 -0.285 0.000 1.036 137 V CB -0.801 30.846 31.823 -0.292 0.000 0.654 137 V HN 0.483 nan 8.190 nan 0.000 0.451 138 A N -0.253 122.486 122.820 -0.136 0.000 1.933 138 A HA -0.247 0.633 4.320 -5.733 0.000 0.218 138 A C 2.173 179.733 177.584 -0.041 0.000 1.175 138 A CA 1.968 53.959 52.037 -0.077 0.000 0.628 138 A CB -0.708 18.338 19.000 0.077 0.000 0.814 138 A HN 0.591 nan 8.150 nan 0.000 0.444 139 N N 0.069 118.752 118.700 -0.029 0.000 2.188 139 N HA -0.114 1.186 4.740 -5.733 0.000 0.184 139 N C 1.971 177.489 175.510 0.012 0.000 1.018 139 N CA 1.216 54.272 53.050 0.010 0.000 0.858 139 N CB -0.171 38.322 38.487 0.009 0.000 0.989 139 N HN 0.428 nan 8.380 nan 0.000 0.426 140 A N 1.323 124.110 122.820 -0.055 0.000 1.902 140 A HA -0.078 0.802 4.320 -5.733 0.000 0.217 140 A C 2.269 179.849 177.584 -0.006 0.000 1.181 140 A CA 0.889 52.911 52.037 -0.024 0.000 0.623 140 A CB -0.642 18.350 19.000 -0.014 0.000 0.818 140 A HN 0.265 nan 8.150 nan 0.000 0.443 141 L N -1.209 119.888 121.223 -0.211 0.000 2.291 141 L HA -0.075 0.826 4.340 -5.733 0.000 0.214 141 L C 2.665 179.594 176.870 0.097 0.000 1.120 141 L CA 0.755 55.434 54.840 -0.268 0.000 0.799 141 L CB -0.201 41.248 42.059 -1.016 0.000 0.925 141 L HN 0.444 nan 8.230 nan 0.000 0.446 142 A N -2.104 120.800 122.820 0.141 0.000 2.238 142 A HA -0.112 0.768 4.320 -5.733 0.000 0.210 142 A C 2.034 179.791 177.584 0.288 0.000 1.179 142 A CA 0.099 52.222 52.037 0.144 0.000 0.827 142 A CB -0.669 18.329 19.000 -0.003 0.000 0.856 142 A HN 0.404 nan 8.150 nan 0.000 0.488 143 H N 0.505 119.682 119.070 0.177 0.000 2.352 143 H HA -0.049 1.066 4.556 -5.735 0.000 0.299 143 H C 0.659 176.112 175.328 0.208 0.000 1.097 143 H CA 1.409 57.550 56.048 0.155 0.000 1.311 143 H CB 0.266 30.090 29.762 0.104 0.000 1.377 143 H HN 0.179 nan 8.280 nan 0.000 0.504 144 K N 0.696 121.239 120.400 0.238 0.000 2.437 144 K HA 0.009 0.889 4.320 -5.733 0.000 0.198 144 K C -0.461 176.274 176.600 0.225 0.000 1.024 144 K CA -0.180 56.190 56.287 0.138 0.000 1.148 144 K CB -0.469 32.112 32.500 0.134 0.000 0.860 144 K HN 0.233 nan 8.250 nan 0.000 0.515 145 Y N 1.600 121.971 120.300 0.118 0.000 2.480 145 Y HA 0.001 1.108 4.550 -5.739 0.000 0.338 145 Y C 1.191 177.180 175.900 0.148 0.000 1.220 145 Y CA 0.263 58.437 58.100 0.124 0.000 1.430 145 Y CB 0.438 38.943 38.460 0.076 0.000 1.311 145 Y HN 0.300 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.111 0.000 2.539 146 H HA 0.000 1.116 4.556 -5.733 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496