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 2x82_1_C DATA FIRST_RESID 2 DATA SEQUENCE PVQHVGGTYT HIPLSPRTLN AWVKLVEEKK FGAEVVPGFQ ALSEGCTPYD DATA SEQUENCE INQMLNCVGD HQAAMQIIRE IINEEAAEWD VQHPIPAGPL PAGQLREPRG DATA SEQUENCE SDIAGTTSTV EEQIQWMFRP QNPVPVGNIY RRWIQIGLQK CVRMY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.258 177.300 -0.069 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 2 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 3 V N 0.594 120.529 119.914 0.036 0.000 2.769 3 V HA 0.693 4.814 4.120 0.001 0.000 0.312 3 V C -0.747 175.369 176.094 0.036 0.000 1.061 3 V CA -0.449 61.902 62.300 0.086 0.000 0.931 3 V CB 1.690 33.653 31.823 0.234 0.000 1.010 3 V HN 0.606 nan 8.190 nan 0.000 0.433 4 Q N 1.952 121.780 119.800 0.047 0.000 2.397 4 Q HA 0.528 4.868 4.340 0.001 0.000 0.275 4 Q C -0.943 175.070 176.000 0.022 0.000 1.090 4 Q CA -0.796 55.019 55.803 0.020 0.000 0.809 4 Q CB 2.383 31.110 28.738 -0.018 0.000 1.362 4 Q HN 0.833 nan 8.270 nan 0.000 0.431 5 H N 2.065 121.033 119.070 -0.169 0.000 2.668 5 H HA 0.276 4.833 4.556 0.001 0.000 0.303 5 H C -0.036 175.153 175.328 -0.231 0.000 1.074 5 H CA -0.310 55.525 56.048 -0.354 0.000 1.406 5 H CB 1.333 30.868 29.762 -0.378 0.000 1.442 5 H HN 0.610 nan 8.280 nan 0.000 0.482 6 V N 2.204 121.834 119.914 -0.473 0.000 2.894 6 V HA 0.399 4.519 4.120 0.001 0.000 0.373 6 V C 0.647 176.478 176.094 -0.438 0.000 1.286 6 V CA -0.067 62.029 62.300 -0.339 0.000 1.331 6 V CB -0.169 31.535 31.823 -0.198 0.000 1.415 6 V HN 0.998 nan 8.190 nan 0.000 0.585 7 G N 0.082 108.438 108.800 -0.740 0.000 3.068 7 G HA2 0.281 4.241 3.960 0.001 0.000 0.685 7 G HA3 0.281 4.241 3.960 0.001 0.000 0.685 7 G C 1.018 175.600 174.900 -0.530 0.000 1.142 7 G CA 0.032 44.775 45.100 -0.595 0.000 0.977 7 G HN 2.102 nan 8.290 nan 0.000 0.567 8 G N 1.154 109.715 108.800 -0.399 0.000 2.826 8 G HA2 -0.129 3.831 3.960 0.001 0.000 0.235 8 G HA3 -0.129 3.831 3.960 0.001 0.000 0.235 8 G C 0.879 175.642 174.900 -0.228 0.000 1.159 8 G CA 1.847 46.827 45.100 -0.200 0.000 0.756 8 G HN 2.293 nan 8.290 nan 0.000 0.525 9 T N -0.228 114.102 114.554 -0.373 0.000 2.932 9 T HA 0.651 5.002 4.350 0.001 0.000 0.289 9 T C -1.048 173.435 174.700 -0.363 0.000 1.039 9 T CA -0.475 61.488 62.100 -0.229 0.000 1.024 9 T CB 2.108 70.900 68.868 -0.127 0.000 1.090 9 T HN 0.256 nan 8.240 nan 0.000 0.496 10 Y N 1.187 121.476 120.300 -0.018 0.000 2.364 10 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 10 Y C 1.021 176.924 175.900 0.006 0.000 0.975 10 Y CA -0.726 57.370 58.100 -0.007 0.000 1.089 10 Y CB 1.958 40.432 38.460 0.023 0.000 1.192 10 Y HN 0.875 nan 8.280 nan 0.000 0.454 11 T N -2.061 112.574 114.554 0.135 0.000 2.831 11 T HA 0.399 4.749 4.350 0.001 0.000 0.287 11 T C -1.238 173.536 174.700 0.124 0.000 1.070 11 T CA -0.933 61.228 62.100 0.102 0.000 1.010 11 T CB 1.479 70.371 68.868 0.040 0.000 1.264 11 T HN 0.634 nan 8.240 nan 0.000 0.532 12 H N -0.553 118.529 119.070 0.020 0.000 2.511 12 H HA 0.726 5.283 4.556 0.001 0.000 0.346 12 H C -0.980 174.363 175.328 0.025 0.000 1.128 12 H CA -0.794 55.267 56.048 0.022 0.000 1.342 12 H CB 0.730 30.475 29.762 -0.028 0.000 1.470 12 H HN 0.702 nan 8.280 nan 0.000 0.546 13 I N 7.016 127.233 120.570 -0.588 0.000 2.512 13 I HA 0.348 4.518 4.170 0.001 0.000 0.287 13 I C -2.682 173.119 176.117 -0.528 0.000 1.069 13 I CA -2.601 58.477 61.300 -0.370 0.000 1.056 13 I CB 2.063 39.961 38.000 -0.170 0.000 1.229 13 I HN 0.570 nan 8.210 nan 0.000 0.429 14 P HA 0.122 nan 4.420 nan 0.000 0.272 14 P C -0.632 176.668 177.300 -0.000 0.000 1.230 14 P CA -0.161 62.983 63.100 0.074 0.000 0.788 14 P CB 0.796 32.616 31.700 0.201 0.000 0.949 15 L N 1.104 122.348 121.223 0.035 0.000 2.485 15 L HA 0.040 4.381 4.340 0.001 0.000 0.275 15 L C 1.446 178.325 176.870 0.014 0.000 1.207 15 L CA -0.062 54.779 54.840 0.001 0.000 0.855 15 L CB 0.038 42.092 42.059 -0.008 0.000 1.114 15 L HN 0.513 nan 8.230 nan 0.000 0.485 16 S N 3.149 118.851 115.700 0.002 0.000 2.558 16 S HA 0.074 4.544 4.470 0.001 0.000 0.288 16 S C -1.669 172.946 174.600 0.025 0.000 1.318 16 S CA -1.020 57.187 58.200 0.012 0.000 1.056 16 S CB 0.813 64.015 63.200 0.005 0.000 0.853 16 S HN 0.439 nan 8.310 nan 0.000 0.505 17 P HA -0.136 nan 4.420 nan 0.000 0.216 17 P C 1.475 178.798 177.300 0.039 0.000 1.153 17 P CA 1.410 64.534 63.100 0.039 0.000 0.858 17 P CB 0.023 31.743 31.700 0.034 0.000 0.789 18 R N -1.179 119.338 120.500 0.029 0.000 2.120 18 R HA -0.054 4.287 4.340 0.001 0.000 0.234 18 R C 2.160 178.482 176.300 0.037 0.000 1.123 18 R CA 1.705 57.822 56.100 0.028 0.000 0.975 18 R CB -1.032 29.279 30.300 0.019 0.000 0.866 18 R HN 0.243 nan 8.270 nan 0.000 0.446 19 T N 1.616 116.189 114.554 0.032 0.000 2.701 19 T HA -0.095 4.255 4.350 0.001 0.000 0.263 19 T C 1.910 176.657 174.700 0.079 0.000 1.040 19 T CA 1.008 63.129 62.100 0.035 0.000 1.147 19 T CB -0.210 68.659 68.868 0.002 0.000 0.865 19 T HN 0.111 nan 8.240 nan 0.000 0.426 20 L N 1.247 122.519 121.223 0.082 0.000 2.021 20 L HA -0.211 4.129 4.340 0.001 0.000 0.215 20 L C 2.586 179.555 176.870 0.165 0.000 1.074 20 L CA 1.263 56.189 54.840 0.143 0.000 0.760 20 L CB -0.732 41.394 42.059 0.111 0.000 0.889 20 L HN 0.207 nan 8.230 nan 0.000 0.433 21 N N -0.021 118.738 118.700 0.098 0.000 2.166 21 N HA -0.161 4.579 4.740 0.001 0.000 0.186 21 N C 1.842 177.390 175.510 0.062 0.000 1.019 21 N CA 1.520 54.610 53.050 0.066 0.000 0.856 21 N CB -0.413 38.098 38.487 0.040 0.000 0.993 21 N HN 0.361 nan 8.380 nan 0.000 0.426 22 A N 0.769 123.637 122.820 0.081 0.000 1.908 22 A HA -0.175 4.145 4.320 0.001 0.000 0.218 22 A C 2.087 179.746 177.584 0.125 0.000 1.181 22 A CA 1.241 53.324 52.037 0.076 0.000 0.627 22 A CB -1.175 17.868 19.000 0.072 0.000 0.818 22 A HN 0.654 nan 8.150 nan 0.000 0.445 23 W N 0.586 121.871 121.300 -0.026 0.000 2.363 23 W HA -0.171 4.489 4.660 -0.000 0.000 0.296 23 W C 1.552 178.042 176.519 -0.048 0.000 1.212 23 W CA 1.979 59.308 57.345 -0.026 0.000 1.260 23 W CB -0.042 29.420 29.460 0.002 0.000 1.131 23 W HN 0.204 nan 8.180 nan 0.000 0.530 24 V N 1.772 121.582 119.914 -0.173 0.000 2.302 24 V HA -0.264 3.857 4.120 0.001 0.000 0.243 24 V C 2.577 178.523 176.094 -0.247 0.000 1.036 24 V CA 1.830 63.947 62.300 -0.306 0.000 1.020 24 V CB -0.891 30.864 31.823 -0.114 0.000 0.657 24 V HN -0.016 nan 8.190 nan 0.000 0.453 25 K N 0.005 120.330 120.400 -0.125 0.000 2.089 25 K HA -0.247 4.074 4.320 0.001 0.000 0.210 25 K C 2.136 178.637 176.600 -0.165 0.000 1.048 25 K CA 1.801 58.024 56.287 -0.106 0.000 0.926 25 K CB -0.720 31.749 32.500 -0.051 0.000 0.714 25 K HN 0.422 nan 8.250 nan 0.000 0.448 26 L N 0.694 121.800 121.223 -0.195 0.000 2.056 26 L HA -0.143 4.197 4.340 0.001 0.000 0.207 26 L C 2.227 178.866 176.870 -0.385 0.000 1.078 26 L CA 0.879 55.596 54.840 -0.206 0.000 0.749 26 L CB -0.070 41.936 42.059 -0.087 0.000 0.901 26 L HN -0.141 nan 8.230 nan 0.000 0.433 27 V N 0.955 120.474 119.914 -0.659 0.000 2.307 27 V HA -0.275 3.845 4.120 0.001 0.000 0.245 27 V C 2.500 178.192 176.094 -0.670 0.000 1.045 27 V CA 2.104 63.828 62.300 -0.960 0.000 1.024 27 V CB -0.702 30.294 31.823 -1.379 0.000 0.651 27 V HN 0.715 nan 8.190 nan 0.000 0.449 28 E N 0.273 120.230 120.200 -0.405 0.000 2.338 28 E HA -0.271 4.079 4.350 0.001 0.000 0.197 28 E C 1.872 178.394 176.600 -0.129 0.000 1.007 28 E CA 1.226 57.515 56.400 -0.185 0.000 0.849 28 E CB -0.216 29.451 29.700 -0.054 0.000 0.774 28 E HN 0.637 nan 8.360 nan 0.000 0.506 29 E N 1.679 121.783 120.200 -0.160 0.000 2.038 29 E HA -0.178 4.173 4.350 0.001 0.000 0.195 29 E C 1.237 177.798 176.600 -0.065 0.000 1.000 29 E CA 1.613 57.955 56.400 -0.097 0.000 0.803 29 E CB 0.209 29.848 29.700 -0.101 0.000 0.750 29 E HN 0.059 nan 8.360 nan 0.000 0.448 30 K N -0.271 120.081 120.400 -0.079 0.000 2.438 30 K HA 0.205 4.526 4.320 0.001 0.000 0.206 30 K C -0.566 176.031 176.600 -0.006 0.000 1.081 30 K CA -0.145 56.124 56.287 -0.030 0.000 1.053 30 K CB 0.910 33.395 32.500 -0.025 0.000 0.908 30 K HN 0.067 nan 8.250 nan 0.000 0.556 31 K N 0.645 121.010 120.400 -0.059 0.000 4.823 31 K HA -0.158 4.162 4.320 0.001 0.000 0.357 31 K C -1.068 175.563 176.600 0.052 0.000 1.055 31 K CA 0.127 56.420 56.287 0.010 0.000 1.110 31 K CB -1.634 30.980 32.500 0.191 0.000 1.617 31 K HN 0.237 nan 8.250 nan 0.000 0.424 32 F N -1.773 117.963 119.950 -0.357 0.000 2.943 32 F HA -0.275 4.253 4.527 0.001 0.000 0.258 32 F C 1.341 177.011 175.800 -0.218 0.000 0.995 32 F CA 0.966 58.718 58.000 -0.414 0.000 0.896 32 F CB -1.489 37.030 39.000 -0.802 0.000 0.821 32 F HN 0.526 nan 8.300 nan 0.000 0.828 33 G N 0.144 108.910 108.800 -0.058 0.000 2.667 33 G HA2 0.409 4.370 3.960 0.001 0.000 0.250 33 G HA3 0.409 4.370 3.960 0.001 0.000 0.250 33 G C 0.999 175.890 174.900 -0.015 0.000 1.212 33 G CA -0.287 44.803 45.100 -0.016 0.000 0.874 33 G HN 0.650 nan 8.290 nan 0.000 0.561 34 A N -0.066 122.759 122.820 0.007 0.000 1.958 34 A HA -0.166 4.154 4.320 0.001 0.000 0.221 34 A C 2.135 179.731 177.584 0.019 0.000 1.178 34 A CA 2.167 54.214 52.037 0.018 0.000 0.642 34 A CB -0.440 18.572 19.000 0.020 0.000 0.816 34 A HN 0.831 nan 8.150 nan 0.000 0.453 35 E N 0.936 121.138 120.200 0.003 0.000 2.463 35 E HA -0.116 4.235 4.350 0.001 0.000 0.201 35 E C 1.581 178.201 176.600 0.033 0.000 1.045 35 E CA 1.545 57.952 56.400 0.012 0.000 0.872 35 E CB -0.729 28.967 29.700 -0.007 0.000 0.797 35 E HN 0.668 nan 8.360 nan 0.000 0.538 36 V N -1.309 118.615 119.914 0.015 0.000 2.667 36 V HA -0.135 3.985 4.120 0.001 0.000 0.252 36 V C 2.318 178.557 176.094 0.241 0.000 1.065 36 V CA 0.927 63.273 62.300 0.076 0.000 1.083 36 V CB -0.525 31.248 31.823 -0.083 0.000 0.692 36 V HN 0.097 nan 8.190 nan 0.000 0.468 37 V N 1.103 121.108 119.914 0.152 0.000 2.239 37 V HA -0.052 4.068 4.120 0.001 0.000 0.242 37 V C 0.624 176.817 176.094 0.165 0.000 1.038 37 V CA 2.477 64.869 62.300 0.154 0.000 1.002 37 V CB -1.945 29.932 31.823 0.091 0.000 0.641 37 V HN 0.462 nan 8.190 nan 0.000 0.449 38 P HA -0.177 nan 4.420 nan 0.000 0.216 38 P C 1.758 179.118 177.300 0.100 0.000 1.153 38 P CA 2.238 65.389 63.100 0.085 0.000 0.858 38 P CB -0.418 31.316 31.700 0.056 0.000 0.789 39 G N -0.826 108.059 108.800 0.142 0.000 2.440 39 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 39 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 39 G C 1.444 176.455 174.900 0.186 0.000 1.154 39 G CA 0.429 45.634 45.100 0.175 0.000 0.767 39 G HN 0.212 nan 8.290 nan 0.000 0.552 40 F N 0.896 120.894 119.950 0.080 0.000 2.206 40 F HA 0.012 4.539 4.527 0.001 0.000 0.298 40 F C 2.885 178.590 175.800 -0.159 0.000 1.090 40 F CA 1.421 59.318 58.000 -0.171 0.000 1.323 40 F CB -0.013 38.861 39.000 -0.210 0.000 1.028 40 F HN 0.040 nan 8.300 nan 0.000 0.492 41 Q N 0.691 120.502 119.800 0.019 0.000 2.045 41 Q HA -0.225 4.115 4.340 0.001 0.000 0.206 41 Q C 2.532 178.433 176.000 -0.165 0.000 0.991 41 Q CA 1.888 57.650 55.803 -0.068 0.000 0.851 41 Q CB -1.198 27.552 28.738 0.020 0.000 0.911 41 Q HN 0.524 nan 8.270 nan 0.000 0.418 42 A N 0.749 123.505 122.820 -0.107 0.000 1.858 42 A HA -0.134 4.187 4.320 0.001 0.000 0.216 42 A C 2.200 179.683 177.584 -0.168 0.000 1.190 42 A CA 1.318 53.294 52.037 -0.103 0.000 0.617 42 A CB -0.827 18.145 19.000 -0.045 0.000 0.827 42 A HN 0.360 nan 8.150 nan 0.000 0.443 43 L N 0.546 121.640 121.223 -0.214 0.000 2.465 43 L HA -0.056 4.285 4.340 0.001 0.000 0.224 43 L C 1.932 178.577 176.870 -0.375 0.000 1.145 43 L CA 1.185 55.883 54.840 -0.237 0.000 0.834 43 L CB -0.234 41.719 42.059 -0.178 0.000 0.944 43 L HN 0.586 nan 8.230 nan 0.000 0.451 44 S N -1.968 113.405 115.700 -0.545 0.000 2.601 44 S HA 0.054 4.525 4.470 0.001 0.000 0.244 44 S C 0.556 174.945 174.600 -0.351 0.000 1.001 44 S CA -0.573 57.265 58.200 -0.603 0.000 0.984 44 S CB -0.098 62.384 63.200 -1.196 0.000 0.842 44 S HN 0.244 nan 8.310 nan 0.000 0.474 45 E N 1.744 121.803 120.200 -0.236 0.000 2.480 45 E HA 0.193 4.543 4.350 0.001 0.000 0.258 45 E C 1.213 177.756 176.600 -0.095 0.000 0.984 45 E CA 1.359 57.679 56.400 -0.134 0.000 0.930 45 E CB 0.140 29.784 29.700 -0.093 0.000 0.936 45 E HN 0.729 nan 8.360 nan 0.000 0.466 46 G N 3.737 112.506 108.800 -0.052 0.000 2.168 46 G HA2 -0.302 3.658 3.960 0.001 0.000 0.263 46 G HA3 -0.302 3.658 3.960 0.001 0.000 0.263 46 G C 0.443 175.350 174.900 0.012 0.000 0.977 46 G CA 0.245 45.349 45.100 0.006 0.000 0.659 46 G HN 0.645 nan 8.290 nan 0.000 0.533 47 C N 2.018 121.294 119.300 -0.040 0.000 2.644 47 C HA 0.607 5.067 4.460 0.001 0.000 0.417 47 C C 1.582 176.592 174.990 0.035 0.000 1.304 47 C CA 0.417 59.426 59.018 -0.016 0.000 2.035 47 C CB 0.092 27.774 27.740 -0.096 0.000 2.673 47 C HN 0.799 nan 8.230 nan 0.000 0.602 48 T N 1.925 116.546 114.554 0.111 0.000 2.849 48 T HA 0.234 4.584 4.350 0.001 0.000 0.284 48 T C -1.809 172.984 174.700 0.154 0.000 1.004 48 T CA -1.271 60.908 62.100 0.130 0.000 1.021 48 T CB 0.834 69.822 68.868 0.199 0.000 1.013 48 T HN 0.386 nan 8.240 nan 0.000 0.527 49 P HA -0.172 nan 4.420 nan 0.000 0.216 49 P C 1.189 178.615 177.300 0.210 0.000 1.154 49 P CA 1.218 64.427 63.100 0.182 0.000 0.865 49 P CB -0.243 31.415 31.700 -0.071 0.000 0.789 50 Y N 0.571 120.903 120.300 0.054 0.000 2.207 50 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 50 Y C 1.840 177.786 175.900 0.077 0.000 1.156 50 Y CA 1.715 59.837 58.100 0.035 0.000 1.182 50 Y CB -0.761 37.671 38.460 -0.047 0.000 0.979 50 Y HN -0.060 nan 8.280 nan 0.000 0.521 51 D N 0.275 120.736 120.400 0.102 0.000 2.091 51 D HA -0.164 4.476 4.640 0.001 0.000 0.199 51 D C 2.333 178.598 176.300 -0.059 0.000 0.980 51 D CA 1.774 55.787 54.000 0.021 0.000 0.831 51 D CB -0.301 40.586 40.800 0.145 0.000 0.987 51 D HN 0.452 nan 8.370 nan 0.000 0.460 52 I N 1.600 122.175 120.570 0.008 0.000 2.248 52 I HA -0.291 3.879 4.170 0.001 0.000 0.248 52 I C 1.930 178.072 176.117 0.041 0.000 1.107 52 I CA 0.881 62.185 61.300 0.007 0.000 1.373 52 I CB -0.218 37.810 38.000 0.047 0.000 1.055 52 I HN -0.044 nan 8.210 nan 0.000 0.418 53 N N 0.494 119.241 118.700 0.079 0.000 2.244 53 N HA -0.157 4.584 4.740 0.001 0.000 0.183 53 N C 1.777 177.268 175.510 -0.031 0.000 1.016 53 N CA 0.977 54.064 53.050 0.062 0.000 0.866 53 N CB -0.215 38.313 38.487 0.068 0.000 0.980 53 N HN 0.504 nan 8.380 nan 0.000 0.430 54 Q N 0.044 119.756 119.800 -0.147 0.000 2.170 54 Q HA -0.014 4.326 4.340 0.001 0.000 0.203 54 Q C 1.908 177.925 176.000 0.028 0.000 0.976 54 Q CA 0.930 56.671 55.803 -0.103 0.000 0.858 54 Q CB -0.139 28.500 28.738 -0.164 0.000 0.907 54 Q HN 0.470 nan 8.270 nan 0.000 0.433 55 M N 0.223 119.834 119.600 0.018 0.000 2.132 55 M HA -0.137 4.344 4.480 0.001 0.000 0.263 55 M C 2.149 178.669 176.300 0.367 0.000 1.065 55 M CA 1.259 56.605 55.300 0.077 0.000 1.122 55 M CB -0.216 32.182 32.600 -0.336 0.000 1.365 55 M HN 0.186 nan 8.290 nan 0.000 0.411 56 L N 0.180 121.550 121.223 0.245 0.000 2.046 56 L HA -0.226 4.114 4.340 0.001 0.000 0.208 56 L C 2.053 179.066 176.870 0.237 0.000 1.077 56 L CA 1.025 56.032 54.840 0.279 0.000 0.747 56 L CB -0.721 41.441 42.059 0.173 0.000 0.896 56 L HN 0.405 nan 8.230 nan 0.000 0.432 57 N N -1.000 117.798 118.700 0.163 0.000 2.512 57 N HA -0.110 4.631 4.740 0.001 0.000 0.183 57 N C 1.700 177.291 175.510 0.136 0.000 1.073 57 N CA 0.990 54.114 53.050 0.124 0.000 0.911 57 N CB -0.080 38.451 38.487 0.072 0.000 0.964 57 N HN 0.407 nan 8.380 nan 0.000 0.447 58 C N 0.202 119.615 119.300 0.189 0.000 2.464 58 C HA 0.029 4.489 4.460 0.001 0.000 0.278 58 C C 2.148 177.229 174.990 0.152 0.000 1.375 58 C CA 0.168 59.291 59.018 0.174 0.000 1.761 58 C CB -0.596 27.281 27.740 0.230 0.000 1.944 58 C HN 0.305 nan 8.230 nan 0.000 0.509 59 V N -1.229 118.807 119.914 0.203 0.000 3.043 59 V HA 0.442 4.563 4.120 0.001 0.000 0.357 59 V C 1.610 177.860 176.094 0.259 0.000 1.372 59 V CA 0.813 63.244 62.300 0.217 0.000 1.214 59 V CB -0.737 31.151 31.823 0.109 0.000 1.224 59 V HN 0.306 nan 8.190 nan 0.000 0.507 60 G N 1.793 110.697 108.800 0.174 0.000 2.471 60 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 60 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 60 G C 1.048 176.005 174.900 0.095 0.000 1.125 60 G CA 0.961 46.143 45.100 0.137 0.000 0.775 60 G HN 0.745 nan 8.290 nan 0.000 0.548 61 D N -0.335 120.089 120.400 0.041 0.000 2.338 61 D HA -0.062 4.578 4.640 0.001 0.000 0.239 61 D C 0.042 176.270 176.300 -0.119 0.000 1.095 61 D CA 0.111 54.082 54.000 -0.048 0.000 0.888 61 D CB -0.492 40.245 40.800 -0.106 0.000 0.899 61 D HN 0.289 nan 8.370 nan 0.000 0.525 62 H N 1.436 120.572 119.070 0.110 0.000 2.423 62 H HA 0.158 4.715 4.556 0.001 0.000 0.227 62 H C 1.069 176.463 175.328 0.110 0.000 1.596 62 H CA -0.369 55.773 56.048 0.158 0.000 1.207 62 H CB 0.951 30.890 29.762 0.295 0.000 1.595 62 H HN 0.067 nan 8.280 nan 0.000 0.534 63 Q N 1.099 120.983 119.800 0.140 0.000 2.112 63 Q HA -0.124 4.216 4.340 0.001 0.000 0.206 63 Q C 2.269 178.313 176.000 0.072 0.000 0.987 63 Q CA 1.304 57.161 55.803 0.089 0.000 0.858 63 Q CB -0.094 28.673 28.738 0.048 0.000 0.905 63 Q HN 0.635 nan 8.270 nan 0.000 0.420 64 A N 0.857 123.723 122.820 0.077 0.000 1.892 64 A HA -0.206 4.114 4.320 0.001 0.000 0.218 64 A C 2.303 179.913 177.584 0.043 0.000 1.188 64 A CA 2.473 54.531 52.037 0.035 0.000 0.631 64 A CB -0.825 18.151 19.000 -0.040 0.000 0.822 64 A HN 0.410 nan 8.150 nan 0.000 0.447 65 A N -1.419 121.407 122.820 0.010 0.000 1.930 65 A HA -0.042 4.278 4.320 0.001 0.000 0.217 65 A C 2.155 179.661 177.584 -0.131 0.000 1.175 65 A CA 1.831 53.696 52.037 -0.286 0.000 0.627 65 A CB -0.446 17.854 19.000 -1.167 0.000 0.815 65 A HN 0.436 nan 8.150 nan 0.000 0.443 66 M N -0.298 119.297 119.600 -0.009 0.000 2.065 66 M HA -0.199 4.281 4.480 0.001 0.000 0.259 66 M C 2.237 178.549 176.300 0.020 0.000 1.069 66 M CA 1.670 56.994 55.300 0.040 0.000 1.110 66 M CB -1.659 30.991 32.600 0.084 0.000 1.328 66 M HN 0.533 nan 8.290 nan 0.000 0.405 67 Q N -0.203 119.606 119.800 0.015 0.000 2.124 67 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 67 Q C 2.151 178.149 176.000 -0.004 0.000 0.977 67 Q CA 1.173 56.982 55.803 0.010 0.000 0.850 67 Q CB -0.175 28.568 28.738 0.008 0.000 0.901 67 Q HN 0.496 nan 8.270 nan 0.000 0.429 68 I N 0.255 120.814 120.570 -0.019 0.000 2.179 68 I HA -0.300 3.870 4.170 0.001 0.000 0.242 68 I C 2.120 178.217 176.117 -0.032 0.000 1.088 68 I CA 1.128 62.410 61.300 -0.029 0.000 1.357 68 I CB -0.184 37.792 38.000 -0.040 0.000 1.051 68 I HN 0.202 nan 8.210 nan 0.000 0.409 69 I N 0.191 120.738 120.570 -0.038 0.000 2.113 69 I HA -0.311 3.860 4.170 0.001 0.000 0.238 69 I C 2.745 178.869 176.117 0.012 0.000 1.070 69 I CA 1.175 62.461 61.300 -0.024 0.000 1.332 69 I CB -0.329 37.657 38.000 -0.024 0.000 1.044 69 I HN 0.134 nan 8.210 nan 0.000 0.402 70 R N 1.306 121.824 120.500 0.030 0.000 2.119 70 R HA -0.271 4.069 4.340 0.001 0.000 0.246 70 R C 2.089 178.403 176.300 0.024 0.000 1.146 70 R CA 2.070 58.199 56.100 0.049 0.000 0.962 70 R CB -0.711 29.619 30.300 0.050 0.000 0.863 70 R HN 0.491 nan 8.270 nan 0.000 0.442 71 E N -0.487 119.715 120.200 0.002 0.000 2.153 71 E HA -0.155 4.196 4.350 0.001 0.000 0.194 71 E C 1.637 178.214 176.600 -0.038 0.000 0.988 71 E CA 1.211 57.602 56.400 -0.016 0.000 0.811 71 E CB 0.025 29.715 29.700 -0.017 0.000 0.746 71 E HN 0.339 nan 8.360 nan 0.000 0.466 72 I N 0.916 121.463 120.570 -0.038 0.000 2.286 72 I HA -0.211 3.960 4.170 0.001 0.000 0.245 72 I C 2.434 178.476 176.117 -0.124 0.000 1.104 72 I CA 0.811 62.068 61.300 -0.072 0.000 1.397 72 I CB -0.787 37.186 38.000 -0.046 0.000 1.072 72 I HN 0.206 nan 8.210 nan 0.000 0.417 73 I N 1.318 121.873 120.570 -0.025 0.000 2.127 73 I HA -0.336 3.834 4.170 0.001 0.000 0.241 73 I C 2.277 178.299 176.117 -0.158 0.000 1.075 73 I CA 1.418 62.729 61.300 0.018 0.000 1.334 73 I CB -0.498 37.667 38.000 0.275 0.000 1.040 73 I HN 0.245 nan 8.210 nan 0.000 0.405 74 N N 0.675 119.334 118.700 -0.070 0.000 2.104 74 N HA -0.208 4.532 4.740 0.001 0.000 0.190 74 N C 1.745 177.170 175.510 -0.143 0.000 1.024 74 N CA 1.403 54.407 53.050 -0.077 0.000 0.853 74 N CB -0.358 38.112 38.487 -0.029 0.000 1.008 74 N HN 0.452 nan 8.380 nan 0.000 0.424 75 E N 0.477 120.581 120.200 -0.160 0.000 2.051 75 E HA -0.153 4.197 4.350 0.001 0.000 0.192 75 E C 1.651 178.086 176.600 -0.275 0.000 0.991 75 E CA 0.845 57.143 56.400 -0.170 0.000 0.799 75 E CB 0.035 29.653 29.700 -0.137 0.000 0.748 75 E HN 0.310 nan 8.360 nan 0.000 0.449 76 E N 0.478 120.374 120.200 -0.507 0.000 2.031 76 E HA -0.168 4.183 4.350 0.001 0.000 0.193 76 E C 2.021 178.164 176.600 -0.761 0.000 0.994 76 E CA 1.166 57.058 56.400 -0.848 0.000 0.800 76 E CB -0.400 28.192 29.700 -1.846 0.000 0.752 76 E HN 0.242 nan 8.360 nan 0.000 0.447 77 A N 1.201 123.522 122.820 -0.832 0.000 2.015 77 A HA -0.026 4.294 4.320 0.001 0.000 0.219 77 A C 2.347 179.918 177.584 -0.022 0.000 1.163 77 A CA 1.769 53.642 52.037 -0.273 0.000 0.646 77 A CB -0.421 18.541 19.000 -0.064 0.000 0.806 77 A HN 0.250 nan 8.150 nan 0.000 0.448 78 A N -0.152 122.618 122.820 -0.083 0.000 1.873 78 A HA -0.157 4.163 4.320 0.001 0.000 0.215 78 A C 1.960 179.560 177.584 0.025 0.000 1.186 78 A CA 1.531 53.559 52.037 -0.014 0.000 0.616 78 A CB -0.489 18.487 19.000 -0.040 0.000 0.823 78 A HN 0.583 nan 8.150 nan 0.000 0.442 79 E N -1.288 118.913 120.200 0.001 0.000 2.110 79 E HA -0.199 4.151 4.350 0.001 0.000 0.193 79 E C 1.881 178.565 176.600 0.141 0.000 0.988 79 E CA 1.037 57.461 56.400 0.041 0.000 0.804 79 E CB -0.257 29.450 29.700 0.012 0.000 0.745 79 E HN 0.880 nan 8.360 nan 0.000 0.458 80 W N 2.311 123.627 121.300 0.026 0.000 2.388 80 W HA -0.182 4.479 4.660 0.000 0.000 0.294 80 W C 1.220 177.839 176.519 0.167 0.000 1.212 80 W CA 1.240 58.679 57.345 0.158 0.000 1.271 80 W CB -0.148 29.420 29.460 0.180 0.000 1.126 80 W HN 0.045 nan 8.180 nan 0.000 0.535 81 D N 0.558 121.140 120.400 0.303 0.000 2.092 81 D HA -0.195 4.445 4.640 0.001 0.000 0.193 81 D C 2.301 178.635 176.300 0.056 0.000 0.994 81 D CA 2.153 56.258 54.000 0.174 0.000 0.828 81 D CB -0.629 40.252 40.800 0.136 0.000 0.963 81 D HN 0.027 nan 8.370 nan 0.000 0.450 82 V N 0.878 120.810 119.914 0.030 0.000 2.282 82 V HA -0.279 3.842 4.120 0.001 0.000 0.249 82 V C 2.457 178.500 176.094 -0.084 0.000 1.057 82 V CA 1.826 64.114 62.300 -0.021 0.000 1.032 82 V CB -0.518 31.294 31.823 -0.019 0.000 0.645 82 V HN 0.232 nan 8.190 nan 0.000 0.447 83 Q N -1.300 118.419 119.800 -0.135 0.000 2.245 83 Q HA -0.032 4.309 4.340 0.001 0.000 0.201 83 Q C 0.201 175.868 176.000 -0.555 0.000 0.955 83 Q CA 0.715 56.327 55.803 -0.319 0.000 0.870 83 Q CB 0.148 28.669 28.738 -0.361 0.000 0.945 83 Q HN 0.761 nan 8.270 nan 0.000 0.461 84 H N 0.731 119.563 119.070 -0.396 0.000 2.683 84 H HA 0.239 4.796 4.556 0.001 0.000 0.270 84 H C -2.310 172.909 175.328 -0.182 0.000 1.201 84 H CA -2.434 53.400 56.048 -0.357 0.000 1.277 84 H CB 0.327 29.744 29.762 -0.575 0.000 1.400 84 H HN 0.066 nan 8.280 nan 0.000 0.504 85 P HA 0.055 nan 4.420 nan 0.000 0.275 85 P C 0.555 177.859 177.300 0.008 0.000 1.227 85 P CA -0.392 62.697 63.100 -0.019 0.000 0.781 85 P CB 1.490 33.168 31.700 -0.036 0.000 0.906 86 I N 4.723 125.307 120.570 0.023 0.000 2.815 86 I HA -0.015 4.156 4.170 0.001 0.000 0.291 86 I C -1.624 174.507 176.117 0.024 0.000 1.209 86 I CA -1.196 60.124 61.300 0.033 0.000 1.431 86 I CB 0.164 38.188 38.000 0.039 0.000 1.351 86 I HN 0.315 nan 8.210 nan 0.000 0.585 87 P HA 0.265 nan 4.420 nan 0.000 0.281 87 P C -1.140 176.173 177.300 0.022 0.000 1.252 87 P CA -0.465 62.649 63.100 0.023 0.000 0.778 87 P CB 1.071 32.790 31.700 0.031 0.000 0.895 88 A N 2.888 125.717 122.820 0.014 0.000 2.477 88 A HA 0.546 4.866 4.320 0.001 0.000 0.246 88 A C 0.851 178.444 177.584 0.016 0.000 1.078 88 A CA 0.803 52.848 52.037 0.013 0.000 0.770 88 A CB -1.013 17.992 19.000 0.008 0.000 1.011 88 A HN 0.941 nan 8.150 nan 0.000 0.494 89 G N 2.730 111.541 108.800 0.017 0.000 2.663 89 G HA2 0.033 3.994 3.960 0.001 0.000 0.686 89 G HA3 0.033 3.994 3.960 0.001 0.000 0.686 89 G C -1.404 173.509 174.900 0.021 0.000 1.246 89 G CA -0.306 44.804 45.100 0.017 0.000 0.795 89 G HN 0.595 nan 8.290 nan 0.000 0.627 90 P HA 0.137 nan 4.420 nan 0.000 0.220 90 P C 1.082 178.398 177.300 0.027 0.000 1.144 90 P CA 1.518 64.631 63.100 0.022 0.000 0.800 90 P CB -0.389 31.322 31.700 0.018 0.000 0.772 91 L N -6.352 114.888 121.223 0.029 0.000 0.653 91 L HA -0.121 4.219 4.340 0.001 0.000 0.357 91 L C -2.747 174.142 176.870 0.031 0.000 1.005 91 L CA -0.857 54.004 54.840 0.035 0.000 1.221 91 L CB -2.895 39.192 42.059 0.047 0.000 0.046 91 L HN -0.059 nan 8.230 nan 0.000 0.116 92 P HA 0.329 nan 4.420 nan 0.000 0.248 92 P C 0.087 177.401 177.300 0.024 0.000 1.254 92 P CA 1.134 64.249 63.100 0.026 0.000 1.252 92 P CB -0.030 31.687 31.700 0.028 0.000 1.465 93 A N 3.267 126.099 122.820 0.020 0.000 2.541 93 A HA 0.460 4.780 4.320 0.001 0.000 0.293 93 A C 1.497 179.089 177.584 0.013 0.000 1.307 93 A CA 0.878 52.926 52.037 0.018 0.000 0.978 93 A CB -0.905 18.105 19.000 0.016 0.000 1.111 93 A HN 0.636 nan 8.150 nan 0.000 0.535 94 G N 1.931 110.738 108.800 0.011 0.000 3.914 94 G HA2 0.024 3.985 3.960 0.001 0.000 0.187 94 G HA3 0.024 3.985 3.960 0.001 0.000 0.187 94 G C 0.503 175.404 174.900 0.002 0.000 0.927 94 G CA 0.363 45.466 45.100 0.005 0.000 0.893 94 G HN 0.946 nan 8.290 nan 0.000 0.354 95 Q N 0.277 120.082 119.800 0.009 0.000 2.500 95 Q HA 0.804 5.145 4.340 0.001 0.000 0.173 95 Q C -0.123 175.882 176.000 0.009 0.000 1.079 95 Q CA -0.530 55.277 55.803 0.007 0.000 0.960 95 Q CB 0.535 29.284 28.738 0.018 0.000 2.832 95 Q HN 0.365 nan 8.270 nan 0.000 0.476 96 L N 0.627 121.861 121.223 0.019 0.000 2.334 96 L HA 0.466 4.806 4.340 0.001 0.000 0.273 96 L C -0.613 176.337 176.870 0.133 0.000 1.013 96 L CA -0.872 53.988 54.840 0.033 0.000 0.816 96 L CB 1.705 43.727 42.059 -0.061 0.000 1.278 96 L HN 0.751 nan 8.230 nan 0.000 0.431 97 R N 2.421 123.036 120.500 0.192 0.000 2.594 97 R HA 0.259 4.599 4.340 0.001 0.000 0.272 97 R C -0.550 175.985 176.300 0.391 0.000 1.074 97 R CA -0.697 55.550 56.100 0.246 0.000 1.105 97 R CB 0.391 30.828 30.300 0.228 0.000 1.008 97 R HN 0.431 nan 8.270 nan 0.000 0.472 98 E N 2.520 122.853 120.200 0.221 0.000 2.418 98 E HA 0.085 4.436 4.350 0.001 0.000 0.261 98 E C -2.006 174.589 176.600 -0.009 0.000 1.070 98 E CA -1.386 55.072 56.400 0.097 0.000 0.931 98 E CB 0.637 30.362 29.700 0.042 0.000 0.954 98 E HN 0.518 nan 8.360 nan 0.000 0.439 99 P HA 0.252 nan 4.420 nan 0.000 0.296 99 P C -0.404 176.793 177.300 -0.171 0.000 1.306 99 P CA -0.594 62.124 63.100 -0.637 0.000 0.818 99 P CB 0.871 31.555 31.700 -1.693 0.000 0.969 100 R N 1.620 122.085 120.500 -0.059 0.000 2.649 100 R HA 0.309 4.650 4.340 0.001 0.000 0.270 100 R C 1.992 178.289 176.300 -0.004 0.000 1.105 100 R CA -0.261 55.890 56.100 0.086 0.000 1.193 100 R CB -0.858 29.494 30.300 0.087 0.000 1.120 100 R HN 0.637 nan 8.270 nan 0.000 0.561 101 G N 0.049 108.943 108.800 0.157 0.000 2.450 101 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 101 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 101 G C 1.226 176.182 174.900 0.092 0.000 1.130 101 G CA 1.174 46.328 45.100 0.091 0.000 0.760 101 G HN 0.611 nan 8.290 nan 0.000 0.557 102 S N 0.180 115.912 115.700 0.054 0.000 2.461 102 S HA -0.022 4.448 4.470 0.001 0.000 0.228 102 S C 1.674 176.245 174.600 -0.048 0.000 1.005 102 S CA 1.202 59.417 58.200 0.024 0.000 0.942 102 S CB -0.010 63.215 63.200 0.041 0.000 0.776 102 S HN 0.241 nan 8.310 nan 0.000 0.514 103 D N 2.176 122.538 120.400 -0.064 0.000 2.117 103 D HA 0.069 4.710 4.640 0.001 0.000 0.198 103 D C 1.803 177.994 176.300 -0.183 0.000 0.982 103 D CA 1.026 54.999 54.000 -0.044 0.000 0.828 103 D CB -0.274 40.514 40.800 -0.019 0.000 0.967 103 D HN 0.478 nan 8.370 nan 0.000 0.464 104 I N 0.687 121.004 120.570 -0.421 0.000 2.756 104 I HA -0.127 4.044 4.170 0.001 0.000 0.262 104 I C 2.050 177.643 176.117 -0.873 0.000 1.225 104 I CA 0.534 61.444 61.300 -0.649 0.000 1.472 104 I CB -0.066 37.333 38.000 -1.001 0.000 1.094 104 I HN -0.108 nan 8.210 nan 0.000 0.454 105 A N 0.215 122.584 122.820 -0.753 0.000 2.308 105 A HA 0.446 4.767 4.320 0.001 0.000 0.217 105 A C 1.888 179.049 177.584 -0.706 0.000 1.216 105 A CA 0.624 51.971 52.037 -1.149 0.000 0.864 105 A CB -0.183 18.628 19.000 -0.315 0.000 0.902 105 A HN 0.493 nan 8.150 nan 0.000 0.499 106 G N -1.519 107.065 108.800 -0.360 0.000 2.176 106 G HA2 -0.320 3.640 3.960 0.001 0.000 0.253 106 G HA3 -0.320 3.640 3.960 0.001 0.000 0.253 106 G C 1.048 175.929 174.900 -0.032 0.000 0.979 106 G CA 1.068 46.092 45.100 -0.126 0.000 0.641 106 G HN 0.447 nan 8.290 nan 0.000 0.530 107 T N 0.601 115.132 114.554 -0.039 0.000 2.746 107 T HA 0.016 4.367 4.350 0.001 0.000 0.267 107 T C 2.336 177.051 174.700 0.026 0.000 1.039 107 T CA 2.609 64.716 62.100 0.012 0.000 1.142 107 T CB -0.275 68.606 68.868 0.021 0.000 0.866 107 T HN 1.130 nan 8.240 nan 0.000 0.444 108 T N -0.717 113.854 114.554 0.028 0.000 3.091 108 T HA 0.356 4.706 4.350 0.001 0.000 0.277 108 T C 0.387 175.124 174.700 0.061 0.000 0.996 108 T CA -0.389 61.738 62.100 0.045 0.000 0.897 108 T CB 0.119 69.020 68.868 0.055 0.000 1.109 108 T HN 0.324 nan 8.240 nan 0.000 0.534 109 S N 1.367 117.102 115.700 0.058 0.000 2.521 109 S HA 0.647 5.117 4.470 0.001 0.000 0.295 109 S C -0.064 174.541 174.600 0.008 0.000 1.098 109 S CA -0.619 57.618 58.200 0.062 0.000 0.999 109 S CB 1.649 64.957 63.200 0.181 0.000 1.034 109 S HN 0.437 nan 8.310 nan 0.000 0.483 110 T N -0.265 114.256 114.554 -0.054 0.000 2.868 110 T HA 0.326 4.677 4.350 0.001 0.000 0.292 110 T C 1.270 175.885 174.700 -0.141 0.000 1.028 110 T CA -0.226 61.812 62.100 -0.105 0.000 1.059 110 T CB 1.141 69.929 68.868 -0.133 0.000 0.991 110 T HN 0.935 nan 8.240 nan 0.000 0.531 111 V N 1.166 120.950 119.914 -0.216 0.000 2.490 111 V HA -0.143 3.977 4.120 0.001 0.000 0.250 111 V C 2.342 178.338 176.094 -0.164 0.000 1.061 111 V CA 2.194 64.366 62.300 -0.214 0.000 1.064 111 V CB -0.996 30.531 31.823 -0.493 0.000 0.670 111 V HN 0.954 nan 8.190 nan 0.000 0.461 112 E N 0.409 120.498 120.200 -0.186 0.000 2.038 112 E HA -0.239 4.112 4.350 0.001 0.000 0.195 112 E C 2.135 178.600 176.600 -0.225 0.000 1.000 112 E CA 2.074 58.382 56.400 -0.154 0.000 0.803 112 E CB -0.332 29.283 29.700 -0.143 0.000 0.750 112 E HN 0.752 nan 8.360 nan 0.000 0.448 113 E N 0.449 120.454 120.200 -0.326 0.000 2.058 113 E HA -0.272 4.078 4.350 0.001 0.000 0.194 113 E C 2.234 178.376 176.600 -0.764 0.000 0.997 113 E CA 1.411 57.432 56.400 -0.632 0.000 0.801 113 E CB -0.168 29.138 29.700 -0.657 0.000 0.746 113 E HN 0.316 nan 8.360 nan 0.000 0.450 114 Q N 0.304 119.895 119.800 -0.349 0.000 2.135 114 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 114 Q C 2.234 178.212 176.000 -0.037 0.000 0.981 114 Q CA 1.227 57.011 55.803 -0.032 0.000 0.856 114 Q CB -0.133 28.638 28.738 0.055 0.000 0.902 114 Q HN 0.349 nan 8.270 nan 0.000 0.425 115 I N 0.188 120.720 120.570 -0.062 0.000 2.179 115 I HA -0.321 3.849 4.170 0.001 0.000 0.242 115 I C 2.589 178.685 176.117 -0.035 0.000 1.088 115 I CA 1.259 62.571 61.300 0.020 0.000 1.357 115 I CB -0.244 37.811 38.000 0.092 0.000 1.051 115 I HN 0.247 nan 8.210 nan 0.000 0.409 116 Q N 0.834 120.546 119.800 -0.147 0.000 2.062 116 Q HA -0.250 4.090 4.340 0.001 0.000 0.209 116 Q C 2.052 177.994 176.000 -0.097 0.000 0.996 116 Q CA 2.257 57.962 55.803 -0.163 0.000 0.859 116 Q CB -0.319 28.231 28.738 -0.313 0.000 0.920 116 Q HN 0.457 nan 8.270 nan 0.000 0.415 117 W N -0.445 120.808 121.300 -0.078 0.000 2.465 117 W HA -0.015 4.646 4.660 0.000 0.000 0.268 117 W C 1.981 178.383 176.519 -0.195 0.000 1.242 117 W CA 0.669 57.951 57.345 -0.105 0.000 1.248 117 W CB -0.453 28.946 29.460 -0.102 0.000 1.118 117 W HN 0.381 nan 8.180 nan 0.000 0.587 118 M N -1.870 117.673 119.600 -0.095 0.000 2.287 118 M HA -0.029 4.452 4.480 0.001 0.000 0.266 118 M C 0.062 175.845 176.300 -0.862 0.000 1.079 118 M CA 1.372 56.364 55.300 -0.513 0.000 1.146 118 M CB -0.210 31.972 32.600 -0.697 0.000 1.374 118 M HN -0.291 nan 8.290 nan 0.000 0.435 119 F N 0.889 120.729 119.950 -0.184 0.000 2.623 119 F HA 0.315 4.842 4.527 0.000 0.000 0.361 119 F C 0.296 175.990 175.800 -0.176 0.000 1.469 119 F CA -0.976 56.821 58.000 -0.338 0.000 1.126 119 F CB 0.073 38.491 39.000 -0.971 0.000 1.221 119 F HN -0.037 nan 8.300 nan 0.000 0.536 120 R N -0.577 119.951 120.500 0.046 0.000 2.643 120 R HA 0.683 5.024 4.340 0.001 0.000 0.272 120 R C -2.326 174.023 176.300 0.082 0.000 0.995 120 R CA -1.580 54.569 56.100 0.081 0.000 1.032 120 R CB 0.980 31.324 30.300 0.072 0.000 1.126 120 R HN -0.112 nan 8.270 nan 0.000 0.505 121 P HA 0.007 nan 4.420 nan 0.000 0.226 121 P C -0.494 176.845 177.300 0.064 0.000 1.161 121 P CA 0.690 63.840 63.100 0.083 0.000 0.804 121 P CB 0.417 32.168 31.700 0.084 0.000 0.829 122 Q N 1.037 120.874 119.800 0.062 0.000 2.368 122 Q HA 0.262 4.602 4.340 0.001 0.000 0.256 122 Q C -0.467 175.567 176.000 0.057 0.000 0.980 122 Q CA -0.538 55.298 55.803 0.055 0.000 0.887 122 Q CB 0.133 28.902 28.738 0.052 0.000 1.221 122 Q HN -0.015 nan 8.270 nan 0.000 0.458 123 N N 3.248 121.976 118.700 0.048 0.000 2.607 123 N HA -0.127 4.613 4.740 0.001 0.000 0.285 123 N C -2.537 173.003 175.510 0.050 0.000 1.151 123 N CA 0.331 53.408 53.050 0.045 0.000 0.749 123 N CB -0.369 38.144 38.487 0.044 0.000 0.923 123 N HN 0.447 nan 8.380 nan 0.000 0.552 124 P HA 0.182 nan 4.420 nan 0.000 0.279 124 P C -0.287 177.012 177.300 -0.001 0.000 1.239 124 P CA -0.287 62.821 63.100 0.014 0.000 0.789 124 P CB 1.013 32.693 31.700 -0.034 0.000 0.933 125 V N 5.012 124.925 119.914 -0.002 0.000 2.370 125 V HA 0.260 4.380 4.120 0.001 0.000 0.283 125 V C -1.853 174.183 176.094 -0.097 0.000 1.023 125 V CA -1.901 60.375 62.300 -0.040 0.000 0.857 125 V CB 1.389 33.152 31.823 -0.100 0.000 0.985 125 V HN 0.510 nan 8.190 nan 0.000 0.443 126 P HA 0.097 nan 4.420 nan 0.000 0.237 126 P C 1.091 178.273 177.300 -0.198 0.000 1.788 126 P CA -0.030 62.972 63.100 -0.163 0.000 1.061 126 P CB 0.615 32.243 31.700 -0.120 0.000 1.967 127 V N 1.084 120.873 119.914 -0.208 0.000 2.252 127 V HA -0.195 3.926 4.120 0.001 0.000 0.249 127 V C 2.465 178.403 176.094 -0.259 0.000 1.056 127 V CA 2.329 64.453 62.300 -0.293 0.000 1.022 127 V CB -2.364 29.343 31.823 -0.193 0.000 0.641 127 V HN 0.316 nan 8.190 nan 0.000 0.445 128 G N 0.791 109.506 108.800 -0.141 0.000 2.469 128 G HA2 -0.308 3.652 3.960 0.001 0.000 0.219 128 G HA3 -0.308 3.652 3.960 0.001 0.000 0.219 128 G C 1.316 176.156 174.900 -0.099 0.000 1.150 128 G CA 1.404 46.460 45.100 -0.072 0.000 0.763 128 G HN 0.624 nan 8.290 nan 0.000 0.561 129 N N 0.159 118.780 118.700 -0.131 0.000 2.376 129 N HA 0.096 4.836 4.740 0.001 0.000 0.177 129 N C 2.072 177.495 175.510 -0.146 0.000 1.024 129 N CA 0.272 53.255 53.050 -0.111 0.000 0.893 129 N CB -0.091 38.345 38.487 -0.084 0.000 0.980 129 N HN 0.365 nan 8.380 nan 0.000 0.439 130 I N -0.314 120.110 120.570 -0.243 0.000 2.252 130 I HA -0.274 3.897 4.170 0.001 0.000 0.245 130 I C 1.924 177.626 176.117 -0.692 0.000 1.102 130 I CA 1.002 62.064 61.300 -0.396 0.000 1.385 130 I CB -0.187 37.479 38.000 -0.556 0.000 1.064 130 I HN 0.092 nan 8.210 nan 0.000 0.414 131 Y N 2.102 121.930 120.300 -0.786 0.000 2.163 131 Y HA -0.166 4.385 4.550 0.001 0.000 0.288 131 Y C 2.645 178.370 175.900 -0.291 0.000 1.136 131 Y CA 1.342 58.987 58.100 -0.758 0.000 1.147 131 Y CB -0.457 37.697 38.460 -0.509 0.000 0.987 131 Y HN 0.007 nan 8.280 nan 0.000 0.509 132 R N -0.325 120.085 120.500 -0.149 0.000 2.117 132 R HA -0.206 4.134 4.340 0.001 0.000 0.243 132 R C 2.415 178.741 176.300 0.042 0.000 1.143 132 R CA 1.471 57.587 56.100 0.026 0.000 0.968 132 R CB -0.307 30.014 30.300 0.035 0.000 0.863 132 R HN 0.296 nan 8.270 nan 0.000 0.444 133 R N -0.098 120.404 120.500 0.003 0.000 2.094 133 R HA -0.189 4.152 4.340 0.001 0.000 0.239 133 R C 2.040 178.471 176.300 0.218 0.000 1.137 133 R CA 1.862 58.028 56.100 0.110 0.000 0.943 133 R CB -0.272 30.121 30.300 0.155 0.000 0.850 133 R HN 0.307 nan 8.270 nan 0.000 0.433 134 W N 0.856 122.139 121.300 -0.028 0.000 2.380 134 W HA -0.097 4.563 4.660 0.001 0.000 0.317 134 W C 2.098 178.543 176.519 -0.124 0.000 1.196 134 W CA 0.051 57.374 57.345 -0.037 0.000 1.307 134 W CB -1.069 28.409 29.460 0.030 0.000 1.157 134 W HN 0.026 nan 8.180 nan 0.000 0.483 135 I N 0.679 121.241 120.570 -0.014 0.000 2.185 135 I HA -0.341 3.830 4.170 0.001 0.000 0.246 135 I C 2.330 178.282 176.117 -0.274 0.000 1.088 135 I CA 2.076 63.202 61.300 -0.289 0.000 1.347 135 I CB -1.917 35.679 38.000 -0.673 0.000 1.041 135 I HN 0.193 nan 8.210 nan 0.000 0.415 136 Q N 0.991 120.695 119.800 -0.161 0.000 2.181 136 Q HA -0.174 4.167 4.340 0.001 0.000 0.205 136 Q C 2.255 178.244 176.000 -0.017 0.000 0.980 136 Q CA 1.613 57.378 55.803 -0.064 0.000 0.862 136 Q CB -0.115 28.650 28.738 0.045 0.000 0.905 136 Q HN 0.551 nan 8.270 nan 0.000 0.429 137 I N -0.008 120.569 120.570 0.012 0.000 2.286 137 I HA -0.133 4.037 4.170 0.001 0.000 0.245 137 I C 2.300 178.408 176.117 -0.014 0.000 1.104 137 I CA 0.948 62.257 61.300 0.014 0.000 1.397 137 I CB -0.648 37.371 38.000 0.031 0.000 1.072 137 I HN 0.414 nan 8.210 nan 0.000 0.417 138 G N 1.255 110.035 108.800 -0.032 0.000 2.421 138 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 138 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 138 G C 1.721 176.585 174.900 -0.061 0.000 1.171 138 G CA 0.484 45.554 45.100 -0.049 0.000 0.775 138 G HN 0.233 nan 8.290 nan 0.000 0.543 139 L N -0.326 120.856 121.223 -0.069 0.000 2.046 139 L HA -0.117 4.223 4.340 0.001 0.000 0.208 139 L C 3.122 179.991 176.870 -0.000 0.000 1.077 139 L CA 1.239 56.065 54.840 -0.023 0.000 0.747 139 L CB -0.522 41.522 42.059 -0.025 0.000 0.896 139 L HN 0.239 nan 8.230 nan 0.000 0.432 140 Q N -0.113 119.686 119.800 -0.001 0.000 2.112 140 Q HA -0.284 4.057 4.340 0.001 0.000 0.206 140 Q C 2.289 178.291 176.000 0.004 0.000 0.987 140 Q CA 1.943 57.752 55.803 0.012 0.000 0.858 140 Q CB -0.067 28.680 28.738 0.015 0.000 0.905 140 Q HN 0.304 nan 8.270 nan 0.000 0.420 141 K N -0.384 120.010 120.400 -0.010 0.000 2.031 141 K HA -0.123 4.198 4.320 0.001 0.000 0.205 141 K C 2.143 178.735 176.600 -0.013 0.000 1.049 141 K CA 1.257 57.538 56.287 -0.010 0.000 0.939 141 K CB -0.117 32.372 32.500 -0.019 0.000 0.717 141 K HN 0.290 nan 8.250 nan 0.000 0.438 142 C N 0.527 119.788 119.300 -0.065 0.000 2.391 142 C HA -0.129 4.332 4.460 0.001 0.000 0.276 142 C C 2.616 177.560 174.990 -0.076 0.000 1.217 142 C CA 0.694 59.618 59.018 -0.156 0.000 1.766 142 C CB -0.801 26.660 27.740 -0.464 0.000 2.046 142 C HN 0.305 nan 8.230 nan 0.000 0.475 143 V N 0.588 120.488 119.914 -0.023 0.000 2.295 143 V HA -0.234 3.886 4.120 0.001 0.000 0.246 143 V C 2.666 178.797 176.094 0.061 0.000 1.049 143 V CA 1.862 64.179 62.300 0.028 0.000 1.024 143 V CB -0.715 31.128 31.823 0.034 0.000 0.648 143 V HN 0.482 nan 8.190 nan 0.000 0.447 144 R N -0.530 119.998 120.500 0.047 0.000 2.103 144 R HA -0.173 4.167 4.340 0.001 0.000 0.234 144 R C 2.343 178.686 176.300 0.071 0.000 1.132 144 R CA 2.183 58.312 56.100 0.048 0.000 0.925 144 R CB -0.462 29.856 30.300 0.030 0.000 0.842 144 R HN 0.430 nan 8.270 nan 0.000 0.430 145 M N -0.892 118.757 119.600 0.082 0.000 2.296 145 M HA -0.099 4.382 4.480 0.001 0.000 0.265 145 M C 0.636 177.003 176.300 0.111 0.000 1.064 145 M CA 1.034 56.382 55.300 0.079 0.000 1.109 145 M CB -0.193 32.443 32.600 0.059 0.000 1.396 145 M HN 0.092 nan 8.290 nan 0.000 0.430 146 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 146 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 146 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758