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 3b6p_1_D DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 9 G C 0.000 174.793 174.900 -0.178 0.000 0.946 9 G CA 0.000 44.969 45.100 -0.218 0.000 0.502 10 H N -1.238 117.770 119.070 -0.103 0.000 2.557 10 H HA 0.383 4.939 4.556 -0.001 0.000 0.281 10 H C 1.402 176.649 175.328 -0.136 0.000 0.990 10 H CA -0.374 55.605 56.048 -0.116 0.000 1.278 10 H CB 0.031 29.710 29.762 -0.138 0.000 1.451 10 H HN 0.263 nan 8.280 nan 0.000 0.516 11 M N 2.555 122.146 119.600 -0.015 0.000 2.427 11 M HA 0.009 4.488 4.480 -0.001 0.000 0.345 11 M C 0.429 176.662 176.300 -0.110 0.000 1.653 11 M CA 0.344 55.622 55.300 -0.037 0.000 1.138 11 M CB 0.984 33.536 32.600 -0.080 0.000 1.995 11 M HN 0.467 nan 8.290 nan 0.000 0.459 12 Q N 1.393 121.125 119.800 -0.113 0.000 2.250 12 Q HA 0.118 4.457 4.340 -0.001 0.000 0.200 12 Q C 0.050 175.841 176.000 -0.349 0.000 0.941 12 Q CA 0.915 56.567 55.803 -0.252 0.000 0.872 12 Q CB 0.411 29.076 28.738 -0.122 0.000 0.965 12 Q HN 0.614 nan 8.270 nan 0.000 0.480 13 T N 1.414 115.873 114.554 -0.158 0.000 2.841 13 T HA 0.542 4.891 4.350 -0.001 0.000 0.285 13 T C -0.429 174.215 174.700 -0.093 0.000 0.991 13 T CA -0.460 61.575 62.100 -0.108 0.000 0.966 13 T CB 1.430 70.274 68.868 -0.040 0.000 0.962 13 T HN -0.031 nan 8.240 nan 0.000 0.438 14 L N 4.120 125.266 121.223 -0.129 0.000 2.280 14 L HA 0.555 4.895 4.340 -0.001 0.000 0.287 14 L C -0.365 176.308 176.870 -0.329 0.000 1.023 14 L CA -0.773 53.914 54.840 -0.256 0.000 0.819 14 L CB 1.150 42.984 42.059 -0.376 0.000 1.212 14 L HN 0.543 nan 8.230 nan 0.000 0.420 15 I N 3.760 124.197 120.570 -0.222 0.000 2.306 15 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 15 I C -0.450 175.609 176.117 -0.098 0.000 1.036 15 I CA -0.423 60.834 61.300 -0.072 0.000 1.221 15 I CB 0.744 38.797 38.000 0.088 0.000 1.385 15 I HN 0.359 nan 8.210 nan 0.000 0.472 16 F N 7.100 127.153 119.950 0.173 0.000 2.471 16 F HA 0.237 4.763 4.527 -0.001 0.000 0.365 16 F C 0.208 176.102 175.800 0.156 0.000 1.095 16 F CA -0.117 57.983 58.000 0.167 0.000 1.174 16 F CB 0.426 39.509 39.000 0.139 0.000 1.105 16 F HN 0.292 nan 8.300 nan 0.000 0.535 17 L N 4.002 125.412 121.223 0.312 0.000 2.365 17 L HA 0.627 4.967 4.340 -0.001 0.000 0.273 17 L C -1.589 175.399 176.870 0.198 0.000 1.000 17 L CA -0.370 54.610 54.840 0.233 0.000 0.819 17 L CB 1.834 44.043 42.059 0.250 0.000 1.284 17 L HN 0.648 nan 8.230 nan 0.000 0.418 18 D N 3.495 123.987 120.400 0.154 0.000 2.859 18 D HA 0.574 5.214 4.640 -0.001 0.000 0.223 18 D C -1.558 174.821 176.300 0.132 0.000 1.218 18 D CA -0.284 53.796 54.000 0.133 0.000 0.850 18 D CB 1.911 42.776 40.800 0.107 0.000 1.656 18 D HN 0.502 nan 8.370 nan 0.000 0.484 19 L N 2.303 123.622 121.223 0.161 0.000 2.346 19 L HA 0.574 4.913 4.340 -0.001 0.000 0.276 19 L C -0.136 176.850 176.870 0.194 0.000 1.006 19 L CA -1.017 53.931 54.840 0.180 0.000 0.817 19 L CB 1.819 44.002 42.059 0.206 0.000 1.272 19 L HN 0.298 nan 8.230 nan 0.000 0.421 20 E N 1.959 122.254 120.200 0.160 0.000 2.204 20 E HA 0.795 5.144 4.350 -0.001 0.000 0.276 20 E C -0.683 176.019 176.600 0.170 0.000 0.974 20 E CA -0.404 56.086 56.400 0.150 0.000 0.815 20 E CB 2.433 32.195 29.700 0.104 0.000 1.119 20 E HN 0.683 nan 8.360 nan 0.000 0.393 21 A N 0.498 123.427 122.820 0.182 0.000 2.552 21 A HA 0.497 4.816 4.320 -0.001 0.000 0.288 21 A C 0.785 178.446 177.584 0.129 0.000 1.193 21 A CA -0.051 52.092 52.037 0.176 0.000 0.713 21 A CB 0.664 19.811 19.000 0.246 0.000 1.305 21 A HN 0.553 nan 8.150 nan 0.000 0.424 22 T N -2.602 112.016 114.554 0.107 0.000 3.035 22 T HA 0.432 4.782 4.350 -0.001 0.000 0.268 22 T C 0.994 175.731 174.700 0.062 0.000 1.109 22 T CA 1.506 63.648 62.100 0.069 0.000 1.119 22 T CB -0.222 68.677 68.868 0.052 0.000 0.900 22 T HN 2.166 nan 8.240 nan 0.000 0.503 23 G N 0.172 109.031 108.800 0.098 0.000 2.393 23 G HA2 0.476 4.435 3.960 -0.001 0.000 0.264 23 G HA3 0.476 4.435 3.960 -0.001 0.000 0.264 23 G C -1.718 173.277 174.900 0.157 0.000 1.221 23 G CA -1.045 44.105 45.100 0.083 0.000 0.912 23 G HN 0.313 nan 8.290 nan 0.000 0.483 24 L N 1.188 122.479 121.223 0.114 0.000 2.439 24 L HA 0.347 4.686 4.340 -0.001 0.000 0.259 24 L C -1.288 175.685 176.870 0.171 0.000 1.129 24 L CA -1.748 53.191 54.840 0.165 0.000 0.803 24 L CB 1.818 43.920 42.059 0.072 0.000 1.161 24 L HN 0.291 nan 8.230 nan 0.000 0.462 25 P HA -0.208 nan 4.420 nan 0.000 0.217 25 P C 1.438 178.763 177.300 0.042 0.000 1.148 25 P CA 1.492 64.671 63.100 0.132 0.000 0.834 25 P CB 0.103 31.892 31.700 0.149 0.000 0.783 26 S N -1.188 114.529 115.700 0.029 0.000 2.453 26 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 26 S C 1.871 176.436 174.600 -0.059 0.000 1.005 26 S CA 1.182 59.374 58.200 -0.013 0.000 0.949 26 S CB -1.342 61.858 63.200 -0.000 0.000 0.774 26 S HN 0.265 nan 8.310 nan 0.000 0.510 27 S N 0.959 116.626 115.700 -0.055 0.000 2.593 27 S HA 0.239 4.709 4.470 -0.001 0.000 0.217 27 S C 0.458 174.951 174.600 -0.179 0.000 0.966 27 S CA -0.456 57.694 58.200 -0.084 0.000 0.914 27 S CB -0.643 62.535 63.200 -0.037 0.000 0.776 27 S HN 0.505 nan 8.310 nan 0.000 0.523 28 R N 0.850 121.171 120.500 -0.299 0.000 3.084 28 R HA -0.086 4.253 4.340 -0.001 0.000 0.258 28 R C -2.818 173.273 176.300 -0.350 0.000 0.914 28 R CA 0.503 56.169 56.100 -0.722 0.000 0.646 28 R CB -1.830 27.882 30.300 -0.980 0.000 1.330 28 R HN 0.469 nan 8.270 nan 0.000 0.465 29 P HA 0.106 nan 4.420 nan 0.000 0.276 29 P C -0.522 176.850 177.300 0.119 0.000 1.244 29 P CA 0.005 63.137 63.100 0.053 0.000 0.801 29 P CB 0.863 32.627 31.700 0.107 0.000 1.006 30 E N 0.084 120.338 120.200 0.090 0.000 2.212 30 E HA 0.339 4.689 4.350 -0.001 0.000 0.268 30 E C -0.620 176.034 176.600 0.090 0.000 0.902 30 E CA -1.253 55.197 56.400 0.083 0.000 0.779 30 E CB 1.922 31.671 29.700 0.081 0.000 1.172 30 E HN 0.129 nan 8.360 nan 0.000 0.409 31 V N 2.547 122.514 119.914 0.088 0.000 2.585 31 V HA -0.046 4.074 4.120 -0.001 0.000 0.296 31 V C 1.317 177.512 176.094 0.169 0.000 1.035 31 V CA 0.952 63.343 62.300 0.151 0.000 1.084 31 V CB 0.714 32.670 31.823 0.222 0.000 0.953 31 V HN 0.969 nan 8.190 nan 0.000 0.483 32 T N 0.548 115.185 114.554 0.139 0.000 2.969 32 T HA 0.278 4.628 4.350 -0.001 0.000 0.250 32 T C 0.338 175.092 174.700 0.090 0.000 1.021 32 T CA 0.004 62.168 62.100 0.106 0.000 1.003 32 T CB 0.516 69.434 68.868 0.084 0.000 1.040 32 T HN 0.635 nan 8.240 nan 0.000 0.492 33 E N 0.563 120.824 120.200 0.101 0.000 2.354 33 E HA 0.498 4.848 4.350 -0.001 0.000 0.283 33 E C -2.099 174.554 176.600 0.088 0.000 0.938 33 E CA -1.017 55.427 56.400 0.074 0.000 0.777 33 E CB 2.003 31.739 29.700 0.059 0.000 1.222 33 E HN 0.308 nan 8.360 nan 0.000 0.423 34 L N 1.090 122.347 121.223 0.056 0.000 2.388 34 L HA 0.850 5.190 4.340 -0.001 0.000 0.264 34 L C -1.277 175.600 176.870 0.012 0.000 0.998 34 L CA -0.890 53.983 54.840 0.056 0.000 0.817 34 L CB 1.640 43.738 42.059 0.065 0.000 1.338 34 L HN 0.551 nan 8.230 nan 0.000 0.414 35 C N 3.235 122.552 119.300 0.028 0.000 2.535 35 C HA 0.856 5.315 4.460 -0.001 0.000 0.319 35 C C -1.151 173.857 174.990 0.029 0.000 1.171 35 C CA -0.336 58.686 59.018 0.006 0.000 1.394 35 C CB 0.921 28.678 27.740 0.029 0.000 1.990 35 C HN 0.842 nan 8.230 nan 0.000 0.466 36 L N 5.608 126.812 121.223 -0.033 0.000 2.333 36 L HA 0.688 5.028 4.340 -0.001 0.000 0.280 36 L C -0.507 176.454 176.870 0.152 0.000 1.004 36 L CA -0.195 54.672 54.840 0.044 0.000 0.820 36 L CB 1.649 43.664 42.059 -0.074 0.000 1.247 36 L HN 0.601 nan 8.230 nan 0.000 0.416 37 L N 3.725 125.114 121.223 0.276 0.000 2.353 37 L HA 0.780 5.120 4.340 -0.001 0.000 0.270 37 L C -0.204 176.886 176.870 0.367 0.000 1.003 37 L CA -0.196 54.844 54.840 0.334 0.000 0.862 37 L CB 1.248 43.503 42.059 0.327 0.000 1.221 37 L HN 0.674 nan 8.230 nan 0.000 0.430 38 A N 4.910 127.931 122.820 0.336 0.000 2.309 38 A HA 0.702 5.021 4.320 -0.001 0.000 0.290 38 A C -0.828 176.866 177.584 0.183 0.000 1.206 38 A CA -0.348 51.807 52.037 0.197 0.000 0.850 38 A CB 0.558 19.594 19.000 0.060 0.000 1.118 38 A HN 0.450 nan 8.150 nan 0.000 0.523 39 V N 4.433 124.452 119.914 0.176 0.000 2.483 39 V HA 0.216 4.335 4.120 -0.001 0.000 0.297 39 V C 0.159 176.340 176.094 0.145 0.000 1.027 39 V CA -0.713 61.711 62.300 0.206 0.000 0.855 39 V CB 1.485 33.517 31.823 0.349 0.000 0.995 39 V HN 1.002 nan 8.190 nan 0.000 0.424 40 H N 4.419 123.527 119.070 0.064 0.000 2.790 40 H HA 0.125 4.680 4.556 -0.000 0.000 0.358 40 H C 1.430 176.788 175.328 0.051 0.000 1.103 40 H CA 0.633 56.704 56.048 0.039 0.000 1.426 40 H CB 1.017 30.794 29.762 0.025 0.000 1.424 40 H HN 0.748 nan 8.280 nan 0.000 0.599 41 R N 3.742 124.010 120.500 -0.386 0.000 2.113 41 R HA -0.203 4.136 4.340 -0.001 0.000 0.244 41 R C 1.899 178.229 176.300 0.049 0.000 1.142 41 R CA 2.013 58.016 56.100 -0.162 0.000 0.953 41 R CB -0.056 30.088 30.300 -0.261 0.000 0.860 41 R HN 0.677 nan 8.270 nan 0.000 0.438 42 R N -0.210 120.433 120.500 0.237 0.000 2.152 42 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 42 R C 2.344 178.731 176.300 0.145 0.000 1.117 42 R CA 1.150 57.373 56.100 0.205 0.000 0.981 42 R CB -0.252 30.191 30.300 0.237 0.000 0.870 42 R HN 0.363 nan 8.270 nan 0.000 0.451 43 A N 0.923 123.845 122.820 0.169 0.000 1.929 43 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 43 A C 2.080 179.732 177.584 0.112 0.000 1.176 43 A CA 0.969 53.081 52.037 0.126 0.000 0.628 43 A CB -0.275 18.810 19.000 0.142 0.000 0.816 43 A HN 0.164 nan 8.150 nan 0.000 0.444 44 L N -0.838 120.461 121.223 0.126 0.000 2.109 44 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 44 L C 2.524 179.445 176.870 0.085 0.000 1.086 44 L CA 1.232 56.147 54.840 0.124 0.000 0.760 44 L CB -0.435 41.721 42.059 0.161 0.000 0.910 44 L HN 0.431 nan 8.230 nan 0.000 0.437 45 E N 0.149 120.391 120.200 0.070 0.000 2.058 45 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 45 E C 1.240 177.863 176.600 0.039 0.000 0.997 45 E CA 1.132 57.560 56.400 0.047 0.000 0.801 45 E CB -0.079 29.647 29.700 0.043 0.000 0.746 45 E HN 0.446 nan 8.360 nan 0.000 0.450 46 N N 0.770 119.498 118.700 0.047 0.000 2.370 46 N HA -0.001 4.739 4.740 -0.001 0.000 0.198 46 N C -0.471 175.057 175.510 0.031 0.000 1.156 46 N CA 0.294 53.364 53.050 0.034 0.000 0.839 46 N CB 0.540 39.048 38.487 0.035 0.000 0.989 46 N HN 0.006 nan 8.380 nan 0.000 0.468 47 T N 0.951 115.528 114.554 0.038 0.000 2.884 47 T HA 0.134 4.484 4.350 -0.001 0.000 0.298 47 T C 0.599 175.311 174.700 0.019 0.000 0.998 47 T CA -0.107 62.013 62.100 0.033 0.000 1.124 47 T CB 1.113 70.011 68.868 0.050 0.000 0.931 47 T HN -0.030 nan 8.240 nan 0.000 0.531 48 S N 2.597 118.304 115.700 0.011 0.000 2.549 48 S HA 0.136 4.606 4.470 -0.001 0.000 0.286 48 S C 0.654 175.250 174.600 -0.006 0.000 1.314 48 S CA -0.489 57.711 58.200 -0.001 0.000 1.062 48 S CB 0.005 63.203 63.200 -0.004 0.000 0.865 48 S HN 0.484 nan 8.310 nan 0.000 0.498 49 I N 2.848 123.402 120.570 -0.027 0.000 2.533 49 I HA -0.015 4.155 4.170 -0.001 0.000 0.284 49 I C 0.700 176.786 176.117 -0.052 0.000 1.109 49 I CA -0.002 61.263 61.300 -0.060 0.000 1.412 49 I CB 0.548 38.502 38.000 -0.077 0.000 1.396 49 I HN 0.513 nan 8.210 nan 0.000 0.543 50 S N 5.548 121.216 115.700 -0.053 0.000 2.596 50 S HA -0.018 4.452 4.470 -0.001 0.000 0.298 50 S C -0.125 174.445 174.600 -0.050 0.000 1.255 50 S CA -0.060 58.148 58.200 0.012 0.000 1.083 50 S CB 0.234 63.533 63.200 0.165 0.000 0.837 50 S HN 0.440 nan 8.310 nan 0.000 0.499 51 Q N 1.807 121.571 119.800 -0.059 0.000 2.321 51 Q HA 0.627 4.967 4.340 -0.001 0.000 0.270 51 Q C -0.195 175.714 176.000 -0.152 0.000 1.032 51 Q CA 0.334 56.074 55.803 -0.104 0.000 0.784 51 Q CB 1.551 30.250 28.738 -0.066 0.000 1.264 51 Q HN 0.932 nan 8.270 nan 0.000 0.448 52 G N 2.284 110.923 108.800 -0.268 0.000 2.440 52 G HA2 0.027 3.987 3.960 -0.001 0.000 0.684 52 G HA3 0.027 3.987 3.960 -0.001 0.000 0.684 52 G C -1.780 172.772 174.900 -0.580 0.000 1.309 52 G CA -0.952 43.974 45.100 -0.291 0.000 0.931 52 G HN 0.638 nan 8.290 nan 0.000 0.612 53 H N 1.163 120.123 119.070 -0.183 0.000 3.036 53 H HA 0.367 4.922 4.556 -0.000 0.000 0.295 53 H C -2.083 172.859 175.328 -0.644 0.000 1.124 53 H CA -0.671 55.196 56.048 -0.302 0.000 1.507 53 H CB 1.767 31.440 29.762 -0.148 0.000 1.591 53 H HN 0.625 nan 8.280 nan 0.000 0.510 54 P HA 0.249 nan 4.420 nan 0.000 0.281 54 P C -2.748 174.335 177.300 -0.362 0.000 1.249 54 P CA -1.563 61.104 63.100 -0.722 0.000 0.810 54 P CB 1.238 32.276 31.700 -1.103 0.000 1.008 55 P HA 0.280 nan 4.420 nan 0.000 0.274 55 P C -2.579 174.739 177.300 0.030 0.000 1.237 55 P CA -1.565 61.500 63.100 -0.058 0.000 0.793 55 P CB -0.835 30.901 31.700 0.060 0.000 0.977 56 P HA 0.041 nan 4.420 nan 0.000 0.272 56 P C -0.404 176.793 177.300 -0.171 0.000 1.223 56 P CA -0.109 62.949 63.100 -0.071 0.000 0.784 56 P CB 0.182 31.840 31.700 -0.069 0.000 0.923 57 V N 4.554 124.258 119.914 -0.349 0.000 2.493 57 V HA 0.047 4.167 4.120 -0.001 0.000 0.292 57 V C -1.738 174.151 176.094 -0.343 0.000 1.016 57 V CA -0.838 61.065 62.300 -0.661 0.000 1.097 57 V CB -0.664 30.864 31.823 -0.491 0.000 0.947 57 V HN 0.602 nan 8.190 nan 0.000 0.479 58 P HA 0.143 nan 4.420 nan 0.000 0.266 58 P C -0.091 177.154 177.300 -0.091 0.000 1.195 58 P CA -0.298 62.733 63.100 -0.114 0.000 0.768 58 P CB 0.427 32.104 31.700 -0.037 0.000 0.838 59 R N 4.332 124.800 120.500 -0.052 0.000 2.347 59 R HA 0.197 4.537 4.340 -0.001 0.000 0.304 59 R C -1.976 174.311 176.300 -0.021 0.000 1.072 59 R CA -1.557 54.522 56.100 -0.036 0.000 0.980 59 R CB -0.015 30.272 30.300 -0.023 0.000 0.986 59 R HN 0.385 nan 8.270 nan 0.000 0.448 60 P HA 0.100 nan 4.420 nan 0.000 0.269 60 P C -2.521 174.789 177.300 0.016 0.000 1.209 60 P CA -1.083 62.013 63.100 -0.007 0.000 0.776 60 P CB -0.017 31.676 31.700 -0.012 0.000 0.876 61 P HA 0.085 nan 4.420 nan 0.000 0.267 61 P C 0.997 178.323 177.300 0.044 0.000 1.200 61 P CA -0.056 63.075 63.100 0.051 0.000 0.772 61 P CB 0.436 32.187 31.700 0.084 0.000 0.855 62 R N 2.681 123.203 120.500 0.036 0.000 2.062 62 R HA -0.018 4.322 4.340 -0.001 0.000 0.229 62 R C 0.031 176.353 176.300 0.036 0.000 1.128 62 R CA 1.404 57.522 56.100 0.030 0.000 0.960 62 R CB -0.899 29.413 30.300 0.020 0.000 0.855 62 R HN 0.297 nan 8.270 nan 0.000 0.432 63 V N 2.136 122.074 119.914 0.040 0.000 2.370 63 V HA 0.278 4.397 4.120 -0.001 0.000 0.257 63 V C -0.559 175.575 176.094 0.066 0.000 1.064 63 V CA -0.281 62.043 62.300 0.040 0.000 0.975 63 V CB 0.857 32.693 31.823 0.022 0.000 1.067 63 V HN 0.003 nan 8.190 nan 0.000 0.485 64 V N 3.795 123.752 119.914 0.072 0.000 2.841 64 V HA 0.475 4.595 4.120 -0.001 0.000 0.310 64 V C -0.995 175.163 176.094 0.106 0.000 1.090 64 V CA -0.841 61.520 62.300 0.103 0.000 0.930 64 V CB 2.621 34.511 31.823 0.112 0.000 1.014 64 V HN 0.713 nan 8.190 nan 0.000 0.425 65 D N 3.161 123.639 120.400 0.130 0.000 2.233 65 D HA 0.518 5.158 4.640 -0.001 0.000 0.240 65 D C -0.362 176.160 176.300 0.370 0.000 1.074 65 D CA -0.192 53.917 54.000 0.182 0.000 0.838 65 D CB 1.791 42.579 40.800 -0.019 0.000 1.124 65 D HN 0.520 nan 8.370 nan 0.000 0.475 66 K N 2.381 122.988 120.400 0.345 0.000 2.397 66 K HA 0.613 4.932 4.320 -0.001 0.000 0.253 66 K C -1.783 174.868 176.600 0.086 0.000 0.932 66 K CA -0.857 55.570 56.287 0.232 0.000 0.795 66 K CB 1.247 33.823 32.500 0.128 0.000 1.159 66 K HN 0.232 nan 8.250 nan 0.000 0.424 67 L N 2.887 124.002 121.223 -0.179 0.000 2.404 67 L HA 0.516 4.856 4.340 -0.001 0.000 0.272 67 L C -1.543 175.202 176.870 -0.208 0.000 0.980 67 L CA 0.091 54.716 54.840 -0.357 0.000 0.836 67 L CB 2.008 43.498 42.059 -0.948 0.000 1.238 67 L HN 0.629 nan 8.230 nan 0.000 0.408 68 S N 5.652 121.280 115.700 -0.121 0.000 2.561 68 S HA 0.857 5.327 4.470 -0.001 0.000 0.303 68 S C -1.248 173.311 174.600 -0.069 0.000 1.110 68 S CA -0.472 57.683 58.200 -0.074 0.000 1.034 68 S CB 0.628 63.809 63.200 -0.033 0.000 1.010 68 S HN 0.592 nan 8.310 nan 0.000 0.482 69 L N 3.533 124.717 121.223 -0.064 0.000 2.431 69 L HA 0.584 4.923 4.340 -0.001 0.000 0.266 69 L C -0.884 175.968 176.870 -0.031 0.000 0.978 69 L CA -0.835 53.969 54.840 -0.061 0.000 0.822 69 L CB 2.110 44.109 42.059 -0.100 0.000 1.310 69 L HN 0.571 nan 8.230 nan 0.000 0.409 70 C N 3.582 122.870 119.300 -0.021 0.000 2.330 70 C HA 0.639 5.098 4.460 -0.001 0.000 0.344 70 C C 0.185 175.174 174.990 -0.001 0.000 1.273 70 C CA -0.429 58.589 59.018 0.000 0.000 1.879 70 C CB 0.033 27.776 27.740 0.004 0.000 2.376 70 C HN 0.479 nan 8.230 nan 0.000 0.534 71 I N 2.960 123.545 120.570 0.026 0.000 2.466 71 I HA 0.460 4.630 4.170 -0.001 0.000 0.289 71 I C 0.382 176.535 176.117 0.060 0.000 1.026 71 I CA -0.248 61.075 61.300 0.039 0.000 1.078 71 I CB 1.396 39.443 38.000 0.079 0.000 1.249 71 I HN 0.697 nan 8.210 nan 0.000 0.429 72 A N 8.527 131.378 122.820 0.051 0.000 2.404 72 A HA 0.575 4.894 4.320 -0.001 0.000 0.273 72 A C -2.375 175.253 177.584 0.074 0.000 1.144 72 A CA -1.122 50.946 52.037 0.053 0.000 0.806 72 A CB -0.447 18.576 19.000 0.038 0.000 1.080 72 A HN 0.394 nan 8.150 nan 0.000 0.509 73 P HA 0.241 nan 4.420 nan 0.000 0.278 73 P C 0.930 178.266 177.300 0.060 0.000 1.258 73 P CA -0.036 63.110 63.100 0.077 0.000 0.811 73 P CB 1.230 32.971 31.700 0.069 0.000 1.063 74 G N 1.082 109.917 108.800 0.059 0.000 2.430 74 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.216 74 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.216 74 G C 0.507 175.427 174.900 0.033 0.000 1.146 74 G CA 0.343 45.470 45.100 0.045 0.000 0.793 74 G HN 0.635 nan 8.290 nan 0.000 0.537 75 K N -0.162 120.257 120.400 0.031 0.000 2.221 75 K HA 0.769 5.088 4.320 -0.001 0.000 0.243 75 K C -0.524 176.089 176.600 0.021 0.000 0.968 75 K CA -0.710 55.588 56.287 0.019 0.000 0.846 75 K CB 2.200 34.705 32.500 0.007 0.000 1.141 75 K HN -0.040 nan 8.250 nan 0.000 0.434 76 A N 1.458 124.286 122.820 0.014 0.000 2.425 76 A HA 0.249 4.569 4.320 -0.001 0.000 0.242 76 A C -0.029 177.565 177.584 0.016 0.000 1.077 76 A CA -0.624 51.422 52.037 0.015 0.000 0.781 76 A CB -0.030 18.976 19.000 0.009 0.000 1.020 76 A HN 0.825 nan 8.150 nan 0.000 0.494 77 C N 1.863 121.174 119.300 0.019 0.000 2.652 77 C HA 0.436 4.896 4.460 -0.001 0.000 0.412 77 C C 1.504 176.500 174.990 0.010 0.000 1.294 77 C CA -0.093 58.937 59.018 0.020 0.000 2.127 77 C CB -0.291 27.462 27.740 0.022 0.000 2.691 77 C HN 0.974 nan 8.230 nan 0.000 0.615 78 S N 2.877 118.581 115.700 0.007 0.000 2.585 78 S HA 0.154 4.624 4.470 -0.001 0.000 0.273 78 S C -1.787 172.809 174.600 -0.006 0.000 1.339 78 S CA -0.658 57.541 58.200 -0.002 0.000 1.028 78 S CB 0.411 63.609 63.200 -0.004 0.000 0.906 78 S HN 0.597 nan 8.310 nan 0.000 0.528 79 P HA -0.060 nan 4.420 nan 0.000 0.216 79 P C 1.710 178.998 177.300 -0.020 0.000 1.154 79 P CA 1.801 64.894 63.100 -0.012 0.000 0.865 79 P CB -0.453 31.240 31.700 -0.012 0.000 0.789 80 G N -0.288 108.496 108.800 -0.027 0.000 2.402 80 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 80 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 80 G C 1.652 176.517 174.900 -0.058 0.000 1.162 80 G CA 0.881 45.955 45.100 -0.044 0.000 0.777 80 G HN 0.342 nan 8.290 nan 0.000 0.539 81 A N 0.643 123.437 122.820 -0.042 0.000 1.930 81 A HA 0.067 4.387 4.320 -0.001 0.000 0.217 81 A C 2.677 180.246 177.584 -0.025 0.000 1.175 81 A CA 2.131 54.144 52.037 -0.040 0.000 0.627 81 A CB -0.538 18.458 19.000 -0.007 0.000 0.815 81 A HN 0.290 nan 8.150 nan 0.000 0.443 82 S N -0.834 114.858 115.700 -0.013 0.000 2.383 82 S HA -0.156 4.314 4.470 -0.001 0.000 0.227 82 S C 1.949 176.544 174.600 -0.009 0.000 1.026 82 S CA 1.362 59.559 58.200 -0.004 0.000 0.981 82 S CB -0.212 62.988 63.200 -0.001 0.000 0.818 82 S HN 0.734 nan 8.310 nan 0.000 0.472 83 E N 0.877 121.064 120.200 -0.021 0.000 2.077 83 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 83 E C 2.044 178.630 176.600 -0.023 0.000 0.989 83 E CA 1.430 57.817 56.400 -0.021 0.000 0.800 83 E CB -0.165 29.518 29.700 -0.028 0.000 0.746 83 E HN 0.724 nan 8.360 nan 0.000 0.452 84 I N -1.302 119.235 120.570 -0.056 0.000 2.406 84 I HA -0.072 4.097 4.170 -0.001 0.000 0.249 84 I C 2.464 178.597 176.117 0.027 0.000 1.122 84 I CA 1.474 62.734 61.300 -0.068 0.000 1.431 84 I CB -0.530 37.274 38.000 -0.326 0.000 1.087 84 I HN -0.000 nan 8.210 nan 0.000 0.424 85 T N -1.997 112.567 114.554 0.016 0.000 3.035 85 T HA 0.323 4.672 4.350 -0.001 0.000 0.259 85 T C 1.771 176.493 174.700 0.038 0.000 1.078 85 T CA 0.601 62.731 62.100 0.051 0.000 1.132 85 T CB -0.129 68.765 68.868 0.044 0.000 0.900 85 T HN 0.756 nan 8.240 nan 0.000 0.480 86 G N 1.223 110.037 108.800 0.023 0.000 2.148 86 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.254 86 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.254 86 G C -0.137 174.774 174.900 0.017 0.000 0.981 86 G CA 0.364 45.475 45.100 0.018 0.000 0.670 86 G HN 0.657 nan 8.290 nan 0.000 0.528 87 L N 0.838 122.073 121.223 0.021 0.000 2.334 87 L HA 0.801 5.141 4.340 -0.001 0.000 0.273 87 L C 0.455 177.338 176.870 0.020 0.000 1.013 87 L CA -0.382 54.471 54.840 0.022 0.000 0.816 87 L CB 2.287 44.365 42.059 0.031 0.000 1.278 87 L HN 0.416 nan 8.230 nan 0.000 0.431 88 S N 0.060 115.772 115.700 0.019 0.000 2.564 88 S HA 0.343 4.813 4.470 -0.001 0.000 0.274 88 S C 0.281 174.894 174.600 0.021 0.000 1.124 88 S CA -0.914 57.297 58.200 0.018 0.000 0.869 88 S CB 2.188 65.395 63.200 0.013 0.000 1.105 88 S HN 0.693 nan 8.310 nan 0.000 0.472 89 K N 0.984 121.398 120.400 0.022 0.000 2.063 89 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 89 K C 2.082 178.694 176.600 0.020 0.000 1.048 89 K CA 1.694 57.996 56.287 0.024 0.000 0.928 89 K CB -0.773 31.742 32.500 0.024 0.000 0.713 89 K HN 0.772 nan 8.250 nan 0.000 0.442 90 A N 0.950 123.779 122.820 0.015 0.000 1.877 90 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 90 A C 1.992 179.583 177.584 0.012 0.000 1.186 90 A CA 1.903 53.948 52.037 0.012 0.000 0.620 90 A CB -0.538 18.468 19.000 0.010 0.000 0.822 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 E N -0.013 120.194 120.200 0.012 0.000 2.107 91 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 91 E C 1.824 178.431 176.600 0.012 0.000 0.982 91 E CA 0.827 57.234 56.400 0.011 0.000 0.809 91 E CB -0.356 29.350 29.700 0.011 0.000 0.756 91 E HN 0.595 nan 8.360 nan 0.000 0.459 92 L N 0.215 121.447 121.223 0.016 0.000 2.093 92 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 92 L C 2.293 179.172 176.870 0.015 0.000 1.085 92 L CA 1.419 56.269 54.840 0.017 0.000 0.755 92 L CB -0.279 41.795 42.059 0.024 0.000 0.904 92 L HN 0.154 nan 8.230 nan 0.000 0.435 93 E N -0.780 119.430 120.200 0.016 0.000 2.112 93 E HA -0.166 4.184 4.350 -0.001 0.000 0.190 93 E C 2.219 178.826 176.600 0.011 0.000 0.979 93 E CA 0.799 57.208 56.400 0.014 0.000 0.814 93 E CB 0.033 29.742 29.700 0.016 0.000 0.762 93 E HN 0.201 nan 8.360 nan 0.000 0.460 94 V N 1.118 121.038 119.914 0.009 0.000 2.809 94 V HA -0.179 3.941 4.120 -0.001 0.000 0.256 94 V C 1.305 177.403 176.094 0.006 0.000 1.080 94 V CA 1.555 63.859 62.300 0.007 0.000 1.102 94 V CB -0.098 31.729 31.823 0.007 0.000 0.705 94 V HN 0.231 nan 8.190 nan 0.000 0.475 95 Q N -0.418 119.386 119.800 0.006 0.000 2.222 95 Q HA 0.281 4.620 4.340 -0.001 0.000 0.206 95 Q C 1.321 177.323 176.000 0.004 0.000 0.877 95 Q CA 0.472 56.278 55.803 0.005 0.000 0.958 95 Q CB 0.647 29.388 28.738 0.005 0.000 1.075 95 Q HN 0.698 nan 8.270 nan 0.000 0.483 96 G N 1.934 110.737 108.800 0.005 0.000 2.176 96 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.252 96 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.252 96 G C -0.068 174.834 174.900 0.002 0.000 1.024 96 G CA -0.160 44.942 45.100 0.004 0.000 0.755 96 G HN 0.086 nan 8.290 nan 0.000 0.507 97 R N 0.206 120.709 120.500 0.004 0.000 2.543 97 R HA 0.371 4.711 4.340 -0.001 0.000 0.277 97 R C 0.885 177.188 176.300 0.005 0.000 1.074 97 R CA 0.022 56.123 56.100 0.002 0.000 1.076 97 R CB 0.404 30.708 30.300 0.007 0.000 0.993 97 R HN 0.648 nan 8.270 nan 0.000 0.459 98 Q N 1.824 121.622 119.800 -0.003 0.000 2.205 98 Q HA 0.338 4.677 4.340 -0.001 0.000 0.249 98 Q C 0.214 176.221 176.000 0.012 0.000 0.948 98 Q CA -0.879 54.925 55.803 0.001 0.000 0.895 98 Q CB 1.405 30.135 28.738 -0.013 0.000 1.249 98 Q HN 0.156 nan 8.270 nan 0.000 0.458 99 R N 0.426 120.946 120.500 0.032 0.000 2.801 99 R HA 0.075 4.414 4.340 -0.001 0.000 0.273 99 R C -0.201 176.150 176.300 0.086 0.000 1.080 99 R CA -0.057 56.087 56.100 0.075 0.000 1.197 99 R CB 0.131 30.480 30.300 0.082 0.000 1.109 99 R HN 0.585 nan 8.270 nan 0.000 0.535 100 F N 2.955 122.915 119.950 0.016 0.000 2.556 100 F HA -0.053 4.474 4.527 -0.000 0.000 0.344 100 F C 0.216 176.023 175.800 0.011 0.000 1.255 100 F CA -0.011 57.997 58.000 0.013 0.000 1.091 100 F CB -0.249 38.762 39.000 0.017 0.000 1.325 100 F HN 0.451 nan 8.300 nan 0.000 0.627 101 D N 1.865 122.310 120.400 0.074 0.000 2.689 101 D HA 0.162 4.801 4.640 -0.001 0.000 0.255 101 D C 0.557 176.881 176.300 0.040 0.000 1.113 101 D CA -0.635 53.413 54.000 0.080 0.000 1.115 101 D CB 0.327 41.150 40.800 0.037 0.000 1.334 101 D HN 0.150 nan 8.370 nan 0.000 0.621 102 D N -0.700 119.723 120.400 0.039 0.000 2.149 102 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 102 D C 1.432 177.729 176.300 -0.005 0.000 0.990 102 D CA 1.214 55.230 54.000 0.027 0.000 0.839 102 D CB -0.222 40.594 40.800 0.026 0.000 0.948 102 D HN 0.447 nan 8.370 nan 0.000 0.460 103 N N 0.487 119.175 118.700 -0.020 0.000 2.149 103 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 103 N C 1.715 177.183 175.510 -0.069 0.000 1.019 103 N CA 0.523 53.552 53.050 -0.035 0.000 0.857 103 N CB -0.253 38.214 38.487 -0.032 0.000 0.997 103 N HN 0.048 nan 8.380 nan 0.000 0.426 104 L N 0.232 121.381 121.223 -0.123 0.000 2.093 104 L HA 0.135 4.475 4.340 -0.001 0.000 0.208 104 L C 2.102 178.868 176.870 -0.173 0.000 1.085 104 L CA 1.786 56.495 54.840 -0.219 0.000 0.755 104 L CB -1.075 40.714 42.059 -0.450 0.000 0.904 104 L HN 0.228 nan 8.230 nan 0.000 0.435 105 A N -0.371 122.390 122.820 -0.097 0.000 1.930 105 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 105 A C 2.236 179.815 177.584 -0.009 0.000 1.175 105 A CA 1.954 53.981 52.037 -0.017 0.000 0.627 105 A CB -0.811 18.216 19.000 0.045 0.000 0.815 105 A HN 0.500 nan 8.150 nan 0.000 0.443 106 I N -0.672 119.891 120.570 -0.013 0.000 2.226 106 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 106 I C 2.472 178.590 176.117 0.002 0.000 1.100 106 I CA 1.141 62.440 61.300 -0.002 0.000 1.374 106 I CB -0.277 37.721 38.000 -0.003 0.000 1.057 106 I HN 0.378 nan 8.210 nan 0.000 0.413 107 L N 0.468 121.680 121.223 -0.019 0.000 2.017 107 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 107 L C 2.525 179.410 176.870 0.025 0.000 1.073 107 L CA 1.640 56.474 54.840 -0.010 0.000 0.745 107 L CB -0.143 41.880 42.059 -0.059 0.000 0.894 107 L HN 0.202 nan 8.230 nan 0.000 0.432 108 L N -0.729 120.491 121.223 -0.006 0.000 2.046 108 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 108 L C 2.803 179.733 176.870 0.099 0.000 1.077 108 L CA 1.247 56.109 54.840 0.036 0.000 0.747 108 L CB -0.565 41.487 42.059 -0.012 0.000 0.896 108 L HN 0.283 nan 8.230 nan 0.000 0.432 109 R N 0.241 120.774 120.500 0.054 0.000 2.083 109 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 109 R C 2.320 178.655 176.300 0.058 0.000 1.137 109 R CA 1.627 57.754 56.100 0.046 0.000 0.951 109 R CB -0.269 30.046 30.300 0.025 0.000 0.851 109 R HN 0.362 nan 8.270 nan 0.000 0.434 110 A N 0.069 122.930 122.820 0.067 0.000 1.930 110 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 110 A C 1.949 179.588 177.584 0.091 0.000 1.175 110 A CA 1.127 53.203 52.037 0.064 0.000 0.627 110 A CB -0.675 18.360 19.000 0.058 0.000 0.815 110 A HN 0.516 nan 8.150 nan 0.000 0.443 111 F N 0.391 120.336 119.950 -0.008 0.000 2.146 111 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 111 F C 1.838 177.639 175.800 0.003 0.000 1.096 111 F CA 1.638 59.638 58.000 -0.001 0.000 1.275 111 F CB -0.193 38.805 39.000 -0.003 0.000 1.008 111 F HN 0.130 nan 8.300 nan 0.000 0.480 112 L N -0.092 121.190 121.223 0.098 0.000 2.141 112 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 112 L C 2.413 179.250 176.870 -0.055 0.000 1.094 112 L CA 1.281 56.123 54.840 0.004 0.000 0.763 112 L CB -0.742 41.349 42.059 0.054 0.000 0.908 112 L HN 0.189 nan 8.230 nan 0.000 0.437 113 Q N 0.512 120.292 119.800 -0.033 0.000 2.226 113 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 113 Q C 2.108 178.072 176.000 -0.060 0.000 0.975 113 Q CA 1.483 57.267 55.803 -0.033 0.000 0.866 113 Q CB -0.014 28.717 28.738 -0.012 0.000 0.915 113 Q HN 0.301 nan 8.270 nan 0.000 0.440 114 R N -0.198 120.235 120.500 -0.111 0.000 2.307 114 R HA 0.020 4.359 4.340 -0.001 0.000 0.199 114 R C -0.060 176.161 176.300 -0.133 0.000 1.000 114 R CA 0.254 56.277 56.100 -0.129 0.000 1.023 114 R CB 0.249 30.441 30.300 -0.180 0.000 0.908 114 R HN 0.289 nan 8.270 nan 0.000 0.473 115 Q N 0.807 120.525 119.800 -0.137 0.000 2.241 115 Q HA 0.310 4.650 4.340 -0.001 0.000 0.254 115 Q C -2.428 173.560 176.000 -0.021 0.000 0.917 115 Q CA -2.909 52.840 55.803 -0.090 0.000 0.919 115 Q CB 0.946 29.615 28.738 -0.116 0.000 1.237 115 Q HN -0.091 nan 8.270 nan 0.000 0.434 116 P HA 0.012 nan 4.420 nan 0.000 0.267 116 P C -0.395 176.924 177.300 0.033 0.000 1.205 116 P CA 0.142 63.275 63.100 0.054 0.000 0.765 116 P CB 0.586 32.373 31.700 0.145 0.000 0.828 117 Q N 4.090 123.910 119.800 0.033 0.000 2.227 117 Q HA 0.397 4.736 4.340 -0.001 0.000 0.245 117 Q C -2.061 173.964 176.000 0.042 0.000 0.926 117 Q CA -1.942 53.886 55.803 0.042 0.000 0.895 117 Q CB 0.030 28.794 28.738 0.044 0.000 1.230 117 Q HN 0.382 nan 8.270 nan 0.000 0.450 118 P HA 0.144 nan 4.420 nan 0.000 0.274 118 P C -0.628 176.731 177.300 0.098 0.000 1.231 118 P CA -0.341 62.830 63.100 0.119 0.000 0.790 118 P CB 0.865 32.636 31.700 0.119 0.000 0.951 119 C N 2.967 122.361 119.300 0.157 0.000 2.411 119 C HA 0.644 5.104 4.460 -0.001 0.000 0.330 119 C C -0.208 174.881 174.990 0.166 0.000 1.224 119 C CA -0.265 58.813 59.018 0.100 0.000 1.770 119 C CB 0.100 27.873 27.740 0.055 0.000 2.297 119 C HN 0.796 nan 8.230 nan 0.000 0.507 120 C N 7.453 126.802 119.300 0.081 0.000 2.397 120 C HA 0.585 5.045 4.460 -0.001 0.000 0.325 120 C C -0.475 174.539 174.990 0.039 0.000 1.201 120 C CA -0.710 58.367 59.018 0.098 0.000 1.377 120 C CB -0.404 27.378 27.740 0.070 0.000 2.038 120 C HN 0.936 nan 8.230 nan 0.000 0.457 121 L N 6.044 127.304 121.223 0.062 0.000 2.367 121 L HA 0.495 4.835 4.340 -0.001 0.000 0.275 121 L C -0.175 176.845 176.870 0.250 0.000 1.129 121 L CA -0.116 54.799 54.840 0.126 0.000 0.839 121 L CB 0.894 43.046 42.059 0.155 0.000 1.133 121 L HN 0.394 nan 8.230 nan 0.000 0.453 122 V N 2.846 122.894 119.914 0.223 0.000 2.378 122 V HA 0.753 4.872 4.120 -0.001 0.000 0.288 122 V C 0.023 176.345 176.094 0.381 0.000 1.016 122 V CA -0.449 62.034 62.300 0.304 0.000 0.840 122 V CB 1.308 33.200 31.823 0.116 0.000 0.994 122 V HN 0.863 nan 8.190 nan 0.000 0.431 123 A N 2.906 125.945 122.820 0.365 0.000 2.422 123 A HA 0.707 5.026 4.320 -0.001 0.000 0.302 123 A C -1.074 176.578 177.584 0.113 0.000 1.041 123 A CA -0.672 51.458 52.037 0.154 0.000 0.708 123 A CB 0.994 19.899 19.000 -0.159 0.000 1.257 123 A HN 0.917 nan 8.150 nan 0.000 0.414 124 H N 1.940 121.047 119.070 0.062 0.000 2.819 124 H HA 0.262 4.818 4.556 -0.001 0.000 0.303 124 H C 1.019 176.350 175.328 0.005 0.000 1.058 124 H CA 1.796 57.875 56.048 0.052 0.000 1.471 124 H CB 0.092 29.892 29.762 0.064 0.000 1.480 124 H HN 0.851 nan 8.280 nan 0.000 0.517 125 N N 2.608 121.169 118.700 -0.233 0.000 2.747 125 N HA -0.205 4.535 4.740 -0.001 0.000 0.249 125 N C 1.079 176.527 175.510 -0.103 0.000 1.107 125 N CA 0.334 53.308 53.050 -0.127 0.000 0.707 125 N CB -0.800 37.652 38.487 -0.058 0.000 1.054 125 N HN 0.901 nan 8.380 nan 0.000 0.555 126 G N 0.206 108.857 108.800 -0.249 0.000 2.402 126 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 126 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 126 G C 1.043 175.697 174.900 -0.410 0.000 1.162 126 G CA 1.289 45.936 45.100 -0.755 0.000 0.777 126 G HN 0.423 nan 8.290 nan 0.000 0.539 127 D N 0.051 120.458 120.400 0.013 0.000 2.218 127 D HA -0.007 4.632 4.640 -0.001 0.000 0.204 127 D C 2.564 178.926 176.300 0.103 0.000 0.976 127 D CA 0.612 54.728 54.000 0.192 0.000 0.853 127 D CB -0.012 40.896 40.800 0.180 0.000 0.939 127 D HN 0.275 nan 8.370 nan 0.000 0.481 128 R N -1.819 118.720 120.500 0.065 0.000 2.254 128 R HA 0.090 4.430 4.340 -0.001 0.000 0.193 128 R C 1.061 177.441 176.300 0.134 0.000 0.929 128 R CA 0.168 56.320 56.100 0.085 0.000 1.038 128 R CB 0.641 30.989 30.300 0.079 0.000 1.009 128 R HN 0.244 nan 8.270 nan 0.000 0.512 129 Y N 0.417 120.695 120.300 -0.036 0.000 3.183 129 Y HA 0.089 4.639 4.550 -0.001 0.000 0.200 129 Y C 1.095 176.976 175.900 -0.031 0.000 0.912 129 Y CA 0.515 58.603 58.100 -0.021 0.000 1.642 129 Y CB 0.232 38.682 38.460 -0.016 0.000 1.447 129 Y HN -0.183 nan 8.280 nan 0.000 0.421 130 D N 0.521 120.948 120.400 0.046 0.000 2.104 130 D HA -0.187 4.453 4.640 -0.001 0.000 0.194 130 D C 1.994 178.322 176.300 0.048 0.000 0.994 130 D CA 2.364 56.348 54.000 -0.027 0.000 0.830 130 D CB -0.468 40.258 40.800 -0.122 0.000 0.959 130 D HN 0.397 nan 8.370 nan 0.000 0.452 131 F N 0.231 120.282 119.950 0.170 0.000 2.084 131 F HA -0.017 4.509 4.527 -0.001 0.000 0.296 131 F C -0.495 175.304 175.800 -0.002 0.000 1.111 131 F CA 0.212 58.339 58.000 0.211 0.000 1.224 131 F CB -1.455 37.624 39.000 0.132 0.000 0.991 131 F HN 0.019 nan 8.300 nan 0.000 0.471 132 P HA -0.167 nan 4.420 nan 0.000 0.218 132 P C 1.878 179.107 177.300 -0.119 0.000 1.149 132 P CA 1.266 64.331 63.100 -0.058 0.000 0.817 132 P CB 0.003 31.671 31.700 -0.053 0.000 0.785 133 L N -1.269 119.865 121.223 -0.149 0.000 2.056 133 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 133 L C 2.152 178.920 176.870 -0.169 0.000 1.078 133 L CA 1.224 55.926 54.840 -0.230 0.000 0.749 133 L CB -0.686 41.161 42.059 -0.354 0.000 0.901 133 L HN -0.042 nan 8.230 nan 0.000 0.433 134 L N -0.173 121.052 121.223 0.004 0.000 2.093 134 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 134 L C 2.424 179.358 176.870 0.107 0.000 1.085 134 L CA 1.643 56.536 54.840 0.087 0.000 0.755 134 L CB -0.577 41.665 42.059 0.305 0.000 0.904 134 L HN 0.293 nan 8.230 nan 0.000 0.435 135 Q N -1.335 118.558 119.800 0.156 0.000 2.119 135 Q HA -0.155 4.184 4.340 -0.001 0.000 0.201 135 Q C 2.013 177.954 176.000 -0.099 0.000 0.972 135 Q CA 2.306 58.147 55.803 0.063 0.000 0.847 135 Q CB -0.221 28.448 28.738 -0.114 0.000 0.903 135 Q HN 0.490 nan 8.270 nan 0.000 0.433 136 T N 0.715 115.133 114.554 -0.227 0.000 2.737 136 T HA -0.094 4.256 4.350 -0.001 0.000 0.265 136 T C 1.357 175.849 174.700 -0.346 0.000 1.038 136 T CA 1.264 63.140 62.100 -0.373 0.000 1.144 136 T CB -0.148 68.299 68.868 -0.701 0.000 0.866 136 T HN 0.314 nan 8.240 nan 0.000 0.434 137 E N 1.076 121.026 120.200 -0.417 0.000 2.110 137 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 137 E C 2.232 178.588 176.600 -0.407 0.000 0.988 137 E CA 0.803 56.830 56.400 -0.622 0.000 0.804 137 E CB -0.295 28.605 29.700 -1.332 0.000 0.745 137 E HN 0.467 nan 8.360 nan 0.000 0.458 138 L N 0.237 121.341 121.223 -0.198 0.000 2.313 138 L HA -0.022 4.317 4.340 -0.001 0.000 0.214 138 L C 2.408 179.281 176.870 0.005 0.000 1.119 138 L CA 0.602 55.456 54.840 0.023 0.000 0.809 138 L CB -0.299 41.824 42.059 0.107 0.000 0.933 138 L HN 0.025 nan 8.230 nan 0.000 0.449 139 A N 0.074 122.863 122.820 -0.052 0.000 2.014 139 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 139 A C 2.350 179.913 177.584 -0.036 0.000 1.163 139 A CA 0.904 52.913 52.037 -0.046 0.000 0.652 139 A CB -0.324 18.627 19.000 -0.081 0.000 0.808 139 A HN 0.294 nan 8.150 nan 0.000 0.449 140 R N -0.635 119.836 120.500 -0.048 0.000 2.148 140 R HA 0.056 4.396 4.340 -0.001 0.000 0.227 140 R C 0.041 176.352 176.300 0.018 0.000 1.103 140 R CA 0.336 56.425 56.100 -0.018 0.000 0.983 140 R CB -0.398 29.887 30.300 -0.024 0.000 0.874 140 R HN 0.434 nan 8.270 nan 0.000 0.451 141 L N 0.217 121.463 121.223 0.037 0.000 2.439 141 L HA 0.075 4.414 4.340 -0.001 0.000 0.261 141 L C 1.768 178.661 176.870 0.038 0.000 1.153 141 L CA -0.300 54.575 54.840 0.058 0.000 0.808 141 L CB 1.376 43.493 42.059 0.097 0.000 1.126 141 L HN 0.093 nan 8.230 nan 0.000 0.460 142 S N -0.946 114.775 115.700 0.036 0.000 2.377 142 S HA -0.069 4.400 4.470 -0.001 0.000 0.223 142 S C 0.943 175.558 174.600 0.025 0.000 1.030 142 S CA 0.467 58.682 58.200 0.025 0.000 0.970 142 S CB -0.694 62.519 63.200 0.022 0.000 0.830 142 S HN 0.798 nan 8.310 nan 0.000 0.473 143 T N 2.109 116.681 114.554 0.030 0.000 2.888 143 T HA 0.454 4.804 4.350 -0.001 0.000 0.301 143 T C -2.689 172.030 174.700 0.031 0.000 1.001 143 T CA -1.542 60.575 62.100 0.027 0.000 1.147 143 T CB 0.018 68.903 68.868 0.029 0.000 0.931 143 T HN 0.096 nan 8.240 nan 0.000 0.541 144 P HA 0.145 nan 4.420 nan 0.000 0.268 144 P C 0.076 177.395 177.300 0.031 0.000 1.208 144 P CA -0.304 62.809 63.100 0.022 0.000 0.777 144 P CB 0.343 32.051 31.700 0.013 0.000 0.875 145 S N 3.109 118.832 115.700 0.038 0.000 2.544 145 S HA 0.071 4.541 4.470 -0.001 0.000 0.290 145 S C -1.117 173.499 174.600 0.027 0.000 1.276 145 S CA -0.959 57.271 58.200 0.051 0.000 1.075 145 S CB -0.320 62.929 63.200 0.081 0.000 0.849 145 S HN 0.312 nan 8.310 nan 0.000 0.494 146 P HA 0.033 nan 4.420 nan 0.000 0.237 146 P C 0.735 178.012 177.300 -0.038 0.000 1.178 146 P CA 0.605 63.704 63.100 -0.002 0.000 0.766 146 P CB 0.086 31.791 31.700 0.009 0.000 0.876 147 L N -0.674 120.507 121.223 -0.070 0.000 2.607 147 L HA 0.183 4.523 4.340 -0.001 0.000 0.228 147 L C 0.682 177.516 176.870 -0.059 0.000 1.123 147 L CA -0.177 54.561 54.840 -0.170 0.000 0.890 147 L CB -0.441 41.300 42.059 -0.531 0.000 1.103 147 L HN -0.129 nan 8.230 nan 0.000 0.468 148 D N 0.434 120.829 120.400 -0.009 0.000 2.358 148 D HA 0.347 4.987 4.640 -0.001 0.000 0.258 148 D C 1.073 177.331 176.300 -0.070 0.000 1.223 148 D CA 1.270 55.259 54.000 -0.018 0.000 0.886 148 D CB 0.760 41.556 40.800 -0.007 0.000 1.120 148 D HN 0.258 nan 8.370 nan 0.000 0.482 149 G N 2.573 111.291 108.800 -0.137 0.000 2.278 149 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.210 149 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.210 149 G C 0.486 175.240 174.900 -0.242 0.000 1.000 149 G CA 0.123 45.117 45.100 -0.177 0.000 0.635 149 G HN 0.859 nan 8.290 nan 0.000 0.495 150 T N -0.378 114.061 114.554 -0.192 0.000 2.922 150 T HA 0.735 5.085 4.350 -0.001 0.000 0.285 150 T C 0.171 174.736 174.700 -0.225 0.000 1.005 150 T CA -0.593 61.431 62.100 -0.128 0.000 1.061 150 T CB 1.776 70.597 68.868 -0.079 0.000 1.007 150 T HN 0.241 nan 8.240 nan 0.000 0.502 151 F N 0.543 120.478 119.950 -0.025 0.000 2.410 151 F HA 0.678 5.204 4.527 -0.001 0.000 0.324 151 F C 0.957 176.719 175.800 -0.064 0.000 1.093 151 F CA -0.668 57.316 58.000 -0.026 0.000 1.028 151 F CB 1.356 40.344 39.000 -0.021 0.000 1.309 151 F HN 1.085 nan 8.300 nan 0.000 0.499 152 C N 0.070 119.426 119.300 0.094 0.000 3.086 152 C HA 0.927 5.387 4.460 -0.001 0.000 0.311 152 C C -1.193 173.801 174.990 0.006 0.000 1.260 152 C CA -1.076 57.841 59.018 -0.168 0.000 1.426 152 C CB 0.996 28.241 27.740 -0.826 0.000 1.826 152 C HN 0.796 nan 8.230 nan 0.000 0.474 153 V N 1.275 121.317 119.914 0.212 0.000 2.969 153 V HA 0.508 4.628 4.120 -0.001 0.000 0.304 153 V C -1.622 174.830 176.094 0.596 0.000 1.192 153 V CA 0.115 62.659 62.300 0.406 0.000 0.962 153 V CB 1.953 34.003 31.823 0.379 0.000 1.045 153 V HN 1.098 nan 8.190 nan 0.000 0.428 154 D N 2.623 123.328 120.400 0.509 0.000 2.277 154 D HA 0.258 4.898 4.640 -0.001 0.000 0.249 154 D C 1.162 177.597 176.300 0.225 0.000 1.134 154 D CA 0.569 54.764 54.000 0.325 0.000 0.863 154 D CB 2.119 43.046 40.800 0.211 0.000 1.143 154 D HN 0.687 nan 8.370 nan 0.000 0.458 155 S N 3.373 119.175 115.700 0.171 0.000 2.481 155 S HA -0.073 4.397 4.470 -0.001 0.000 0.231 155 S C 2.103 176.710 174.600 0.012 0.000 0.996 155 S CA 0.133 58.425 58.200 0.153 0.000 0.942 155 S CB -0.193 63.210 63.200 0.338 0.000 0.768 155 S HN 0.608 nan 8.310 nan 0.000 0.520 156 I N 2.222 122.695 120.570 -0.161 0.000 2.142 156 I HA -0.164 4.006 4.170 -0.001 0.000 0.240 156 I C 3.077 179.048 176.117 -0.243 0.000 1.078 156 I CA 1.362 62.523 61.300 -0.232 0.000 1.343 156 I CB -0.720 37.083 38.000 -0.330 0.000 1.046 156 I HN 0.434 nan 8.210 nan 0.000 0.405 157 A N 0.617 123.322 122.820 -0.190 0.000 2.019 157 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 157 A C 2.498 179.683 177.584 -0.665 0.000 1.164 157 A CA 1.672 53.585 52.037 -0.206 0.000 0.644 157 A CB -0.646 18.422 19.000 0.113 0.000 0.805 157 A HN 0.454 nan 8.150 nan 0.000 0.449 158 A N -0.381 121.883 122.820 -0.927 0.000 1.855 158 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 158 A C 2.020 179.169 177.584 -0.725 0.000 1.191 158 A CA 1.451 52.609 52.037 -1.464 0.000 0.613 158 A CB -0.478 18.109 19.000 -0.688 0.000 0.829 158 A HN 0.369 nan 8.150 nan 0.000 0.442 159 L N -0.303 120.748 121.223 -0.286 0.000 2.141 159 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 159 L C 2.254 179.107 176.870 -0.030 0.000 1.094 159 L CA 1.723 56.544 54.840 -0.031 0.000 0.763 159 L CB -1.081 41.070 42.059 0.153 0.000 0.908 159 L HN 0.458 nan 8.230 nan 0.000 0.437 160 K N -0.491 119.778 120.400 -0.217 0.000 2.147 160 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 160 K C 2.067 178.579 176.600 -0.146 0.000 1.049 160 K CA 1.261 57.391 56.287 -0.262 0.000 0.936 160 K CB 0.067 32.294 32.500 -0.455 0.000 0.722 160 K HN 0.273 nan 8.250 nan 0.000 0.446 161 A N 0.857 123.529 122.820 -0.248 0.000 1.903 161 A HA -0.009 4.311 4.320 -0.001 0.000 0.213 161 A C 2.009 179.546 177.584 -0.079 0.000 1.185 161 A CA 0.732 52.667 52.037 -0.171 0.000 0.628 161 A CB -0.314 18.495 19.000 -0.320 0.000 0.830 161 A HN 0.098 nan 8.150 nan 0.000 0.446 162 L N -1.000 120.162 121.223 -0.101 0.000 2.044 162 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 162 L C 2.574 179.546 176.870 0.171 0.000 1.075 162 L CA 1.663 56.518 54.840 0.025 0.000 0.747 162 L CB -0.497 41.590 42.059 0.047 0.000 0.903 162 L HN 0.484 nan 8.230 nan 0.000 0.435 163 E N 0.179 120.539 120.200 0.267 0.000 2.208 163 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 163 E C 1.012 177.736 176.600 0.205 0.000 0.988 163 E CA 0.583 57.183 56.400 0.334 0.000 0.828 163 E CB 0.286 30.131 29.700 0.242 0.000 0.763 163 E HN 0.480 nan 8.360 nan 0.000 0.478 164 Q N 0.059 119.942 119.800 0.138 0.000 2.526 164 Q HA 0.381 4.721 4.340 -0.001 0.000 0.353 164 Q C -0.841 175.206 176.000 0.079 0.000 0.977 164 Q CA -0.479 55.385 55.803 0.101 0.000 1.027 164 Q CB 1.448 30.234 28.738 0.081 0.000 1.272 164 Q HN 0.104 nan 8.270 nan 0.000 0.420 176 S N 0.733 116.340 115.700 -0.156 0.000 2.545 176 S HA 0.369 4.839 4.470 -0.001 0.000 0.275 176 S C -0.234 174.240 174.600 -0.209 0.000 1.299 176 S CA -0.264 57.884 58.200 -0.086 0.000 1.048 176 S CB 0.234 63.403 63.200 -0.052 0.000 0.938 176 S HN 0.233 nan 8.310 nan 0.000 0.496 177 Y N 2.865 123.185 120.300 0.034 0.000 2.720 177 Y HA 0.237 4.787 4.550 -0.001 0.000 0.277 177 Y C 1.262 177.278 175.900 0.193 0.000 1.144 177 Y CA -0.434 57.714 58.100 0.079 0.000 1.221 177 Y CB -0.005 38.482 38.460 0.045 0.000 1.163 177 Y HN 0.707 nan 8.280 nan 0.000 0.537 178 S N -0.861 114.961 115.700 0.204 0.000 2.585 178 S HA 0.023 4.492 4.470 -0.001 0.000 0.273 178 S C 1.295 175.952 174.600 0.094 0.000 1.339 178 S CA -0.636 57.679 58.200 0.193 0.000 1.028 178 S CB 1.165 64.418 63.200 0.090 0.000 0.906 178 S HN 0.452 nan 8.310 nan 0.000 0.528 179 L N 3.098 124.295 121.223 -0.043 0.000 2.013 179 L HA 0.045 4.385 4.340 -0.001 0.000 0.212 179 L C 2.417 179.194 176.870 -0.154 0.000 1.073 179 L CA 2.586 57.224 54.840 -0.335 0.000 0.753 179 L CB -1.376 40.495 42.059 -0.313 0.000 0.890 179 L HN 0.992 nan 8.230 nan 0.000 0.432 180 G N -2.039 106.702 108.800 -0.099 0.000 2.421 180 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 180 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 180 G C 1.592 176.491 174.900 -0.001 0.000 1.171 180 G CA 0.847 45.913 45.100 -0.056 0.000 0.775 180 G HN 0.475 nan 8.290 nan 0.000 0.543 181 S N 0.584 116.266 115.700 -0.030 0.000 2.368 181 S HA -0.064 4.405 4.470 -0.001 0.000 0.225 181 S C 2.280 176.819 174.600 -0.102 0.000 1.030 181 S CA 1.076 59.237 58.200 -0.065 0.000 0.999 181 S CB -0.226 62.923 63.200 -0.085 0.000 0.844 181 S HN 0.405 nan 8.310 nan 0.000 0.459 182 I N -0.221 120.290 120.570 -0.100 0.000 2.315 182 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 182 I C 2.232 178.263 176.117 -0.143 0.000 1.117 182 I CA 1.263 62.472 61.300 -0.151 0.000 1.404 182 I CB -0.398 37.550 38.000 -0.088 0.000 1.071 182 I HN 0.256 nan 8.210 nan 0.000 0.419 183 Y N 2.092 122.305 120.300 -0.145 0.000 2.181 183 Y HA -0.313 4.236 4.550 -0.001 0.000 0.288 183 Y C 2.936 178.823 175.900 -0.021 0.000 1.146 183 Y CA 2.281 60.352 58.100 -0.048 0.000 1.164 183 Y CB -0.346 38.109 38.460 -0.008 0.000 0.982 183 Y HN 0.285 nan 8.280 nan 0.000 0.515 184 T N -1.944 112.660 114.554 0.083 0.000 2.857 184 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 184 T C 1.978 176.648 174.700 -0.049 0.000 1.048 184 T CA 1.123 63.244 62.100 0.035 0.000 1.139 184 T CB -0.351 68.533 68.868 0.026 0.000 0.874 184 T HN 0.296 nan 8.240 nan 0.000 0.455 185 R N 0.591 121.009 120.500 -0.136 0.000 2.075 185 R HA 0.140 4.479 4.340 -0.001 0.000 0.232 185 R C 2.532 178.736 176.300 -0.160 0.000 1.126 185 R CA 1.309 57.314 56.100 -0.158 0.000 0.963 185 R CB -0.529 29.632 30.300 -0.232 0.000 0.858 185 R HN 0.423 nan 8.270 nan 0.000 0.435 186 L N -1.352 119.589 121.223 -0.471 0.000 2.179 186 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 186 L C 1.172 177.548 176.870 -0.823 0.000 1.096 186 L CA 1.230 55.535 54.840 -0.891 0.000 0.779 186 L CB -0.033 41.100 42.059 -1.543 0.000 0.922 186 L HN 0.234 nan 8.230 nan 0.000 0.443 187 Y N -4.075 116.091 120.300 -0.222 0.000 2.527 187 Y HA 0.064 4.614 4.550 -0.000 0.000 0.247 187 Y C -0.052 175.849 175.900 0.001 0.000 1.138 187 Y CA -0.908 57.045 58.100 -0.245 0.000 1.228 187 Y CB 0.581 38.743 38.460 -0.496 0.000 1.252 187 Y HN 0.005 nan 8.280 nan 0.000 0.531 188 W N 1.547 122.789 121.300 -0.097 0.000 4.551 188 W HA -0.243 4.417 4.660 -0.000 0.000 0.343 188 W C -0.436 176.078 176.519 -0.008 0.000 1.269 188 W CA -0.020 57.295 57.345 -0.050 0.000 0.799 188 W CB -2.423 27.018 29.460 -0.032 0.000 2.352 188 W HN 0.220 nan 8.180 nan 0.000 1.462 189 Q N -0.610 119.310 119.800 0.201 0.000 2.397 189 Q HA 0.762 5.102 4.340 -0.001 0.000 0.275 189 Q C 0.071 176.237 176.000 0.276 0.000 1.090 189 Q CA -0.514 55.408 55.803 0.198 0.000 0.809 189 Q CB 2.305 31.157 28.738 0.190 0.000 1.362 189 Q HN 0.054 nan 8.270 nan 0.000 0.431 190 A N 2.973 125.912 122.820 0.200 0.000 2.401 190 A HA 0.471 4.790 4.320 -0.001 0.000 0.259 190 A C -2.114 175.548 177.584 0.129 0.000 1.103 190 A CA -0.996 51.132 52.037 0.152 0.000 0.789 190 A CB -0.305 18.730 19.000 0.057 0.000 1.035 190 A HN 0.404 nan 8.150 nan 0.000 0.491 191 P HA 0.207 nan 4.420 nan 0.000 0.271 191 P C -0.049 177.094 177.300 -0.261 0.000 1.218 191 P CA 0.113 62.920 63.100 -0.488 0.000 0.780 191 P CB 0.612 31.930 31.700 -0.638 0.000 0.901 192 T N -2.126 112.272 114.554 -0.259 0.000 2.907 192 T HA 0.280 4.630 4.350 -0.001 0.000 0.284 192 T C -0.137 174.469 174.700 -0.157 0.000 1.004 192 T CA -0.644 61.365 62.100 -0.150 0.000 1.063 192 T CB 0.168 68.978 68.868 -0.097 0.000 0.992 192 T HN 0.453 nan 8.240 nan 0.000 0.483 193 D N 0.677 121.012 120.400 -0.109 0.000 2.705 193 D HA -0.135 4.505 4.640 -0.001 0.000 0.240 193 D C -0.295 175.928 176.300 -0.128 0.000 1.137 193 D CA 0.594 54.540 54.000 -0.090 0.000 0.677 193 D CB -1.730 39.027 40.800 -0.072 0.000 1.049 193 D HN 0.629 nan 8.370 nan 0.000 0.427 194 S N 0.045 115.644 115.700 -0.169 0.000 2.560 194 S HA 0.026 4.496 4.470 -0.001 0.000 0.284 194 S C 0.988 175.451 174.600 -0.228 0.000 1.327 194 S CA -0.080 57.928 58.200 -0.320 0.000 1.055 194 S CB 0.551 63.514 63.200 -0.396 0.000 0.868 194 S HN 0.370 nan 8.310 nan 0.000 0.506 195 H N -1.134 117.907 119.070 -0.049 0.000 2.899 195 H HA -0.141 4.414 4.556 -0.000 0.000 0.282 195 H C 0.407 175.724 175.328 -0.018 0.000 1.198 195 H CA 1.127 57.156 56.048 -0.032 0.000 1.140 195 H CB -2.689 27.054 29.762 -0.031 0.000 1.317 195 H HN 0.744 nan 8.280 nan 0.000 0.375 196 T N -3.818 110.753 114.554 0.027 0.000 2.855 196 T HA 0.780 5.130 4.350 -0.001 0.000 0.281 196 T C 1.395 176.104 174.700 0.015 0.000 1.007 196 T CA -0.268 61.846 62.100 0.024 0.000 1.009 196 T CB 2.528 71.396 68.868 0.001 0.000 0.983 196 T HN 0.230 nan 8.240 nan 0.000 0.455 197 A N 1.489 124.328 122.820 0.033 0.000 1.883 197 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 197 A C 2.193 179.791 177.584 0.024 0.000 1.186 197 A CA 2.000 54.062 52.037 0.041 0.000 0.624 197 A CB -0.992 18.038 19.000 0.050 0.000 0.822 197 A HN 1.015 nan 8.150 nan 0.000 0.444 198 E N -0.878 119.328 120.200 0.009 0.000 2.072 198 E HA -0.057 4.293 4.350 -0.001 0.000 0.190 198 E C 2.112 178.699 176.600 -0.022 0.000 0.982 198 E CA 0.825 57.226 56.400 0.002 0.000 0.803 198 E CB -0.411 29.287 29.700 -0.002 0.000 0.755 198 E HN 0.508 nan 8.360 nan 0.000 0.453 199 G N 0.871 109.646 108.800 -0.041 0.000 2.440 199 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 199 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 199 G C 1.150 175.981 174.900 -0.115 0.000 1.154 199 G CA 1.125 46.175 45.100 -0.083 0.000 0.767 199 G HN 0.246 nan 8.290 nan 0.000 0.552 200 D N -0.099 120.247 120.400 -0.090 0.000 2.224 200 D HA -0.019 4.621 4.640 -0.001 0.000 0.205 200 D C 2.654 178.924 176.300 -0.050 0.000 0.965 200 D CA 0.223 54.165 54.000 -0.096 0.000 0.852 200 D CB -0.077 40.688 40.800 -0.059 0.000 0.947 200 D HN 0.210 nan 8.370 nan 0.000 0.494 201 V N 0.817 120.725 119.914 -0.009 0.000 2.379 201 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 201 V C 2.486 178.552 176.094 -0.046 0.000 1.044 201 V CA 0.999 63.318 62.300 0.032 0.000 1.036 201 V CB -0.238 31.635 31.823 0.082 0.000 0.664 201 V HN 0.196 nan 8.190 nan 0.000 0.453 202 L N -0.582 120.600 121.223 -0.069 0.000 2.141 202 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 202 L C 2.556 179.351 176.870 -0.125 0.000 1.094 202 L CA 1.665 56.446 54.840 -0.099 0.000 0.763 202 L CB -0.925 41.086 42.059 -0.080 0.000 0.908 202 L HN 0.344 nan 8.230 nan 0.000 0.437 203 T N 0.330 114.786 114.554 -0.163 0.000 2.777 203 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 203 T C 1.837 176.495 174.700 -0.070 0.000 1.040 203 T CA 1.164 63.137 62.100 -0.212 0.000 1.141 203 T CB -0.211 68.436 68.868 -0.368 0.000 0.868 203 T HN 0.112 nan 8.240 nan 0.000 0.444 204 L N 1.287 122.458 121.223 -0.087 0.000 2.046 204 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 204 L C 2.153 178.934 176.870 -0.148 0.000 1.077 204 L CA 1.410 56.225 54.840 -0.042 0.000 0.747 204 L CB -0.906 41.188 42.059 0.059 0.000 0.896 204 L HN 0.190 nan 8.230 nan 0.000 0.432 205 L N -1.007 119.992 121.223 -0.375 0.000 2.012 205 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 205 L C 2.442 179.176 176.870 -0.226 0.000 1.073 205 L CA 2.187 56.640 54.840 -0.645 0.000 0.748 205 L CB -0.940 40.761 42.059 -0.596 0.000 0.891 205 L HN 0.293 nan 8.230 nan 0.000 0.431 206 S N -0.226 115.439 115.700 -0.059 0.000 2.368 206 S HA -0.133 4.336 4.470 -0.001 0.000 0.225 206 S C 1.945 176.692 174.600 0.246 0.000 1.030 206 S CA 1.839 60.078 58.200 0.066 0.000 0.999 206 S CB -0.513 62.768 63.200 0.136 0.000 0.844 206 S HN 0.515 nan 8.310 nan 0.000 0.459 207 I N 0.740 121.470 120.570 0.265 0.000 2.315 207 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 207 I C 2.072 178.353 176.117 0.272 0.000 1.117 207 I CA 0.727 62.188 61.300 0.269 0.000 1.404 207 I CB -0.381 37.717 38.000 0.164 0.000 1.071 207 I HN 0.333 nan 8.210 nan 0.000 0.419 208 C N 0.104 119.524 119.300 0.200 0.000 2.448 208 C HA -0.082 4.378 4.460 -0.001 0.000 0.280 208 C C 2.520 177.648 174.990 0.231 0.000 1.398 208 C CA 0.467 59.632 59.018 0.244 0.000 1.774 208 C CB -1.094 26.832 27.740 0.311 0.000 1.888 208 C HN 0.504 nan 8.230 nan 0.000 0.519 209 Q N -1.252 118.664 119.800 0.193 0.000 2.444 209 Q HA -0.110 4.229 4.340 -0.001 0.000 0.206 209 Q C 1.712 177.855 176.000 0.239 0.000 0.948 209 Q CA 0.371 56.277 55.803 0.171 0.000 0.946 209 Q CB -0.019 28.778 28.738 0.099 0.000 1.027 209 Q HN 0.853 nan 8.270 nan 0.000 0.513 210 W N 1.794 123.166 121.300 0.119 0.000 2.378 210 W HA -0.105 4.555 4.660 -0.001 0.000 0.313 210 W C 0.200 176.747 176.519 0.047 0.000 1.197 210 W CA 1.159 58.561 57.345 0.095 0.000 1.304 210 W CB 0.425 29.906 29.460 0.035 0.000 1.148 210 W HN -0.309 nan 8.180 nan 0.000 0.494 211 K N 0.576 120.887 120.400 -0.149 0.000 2.679 211 K HA 0.147 4.467 4.320 -0.001 0.000 0.188 211 K C -2.055 174.506 176.600 -0.065 0.000 1.055 211 K CA -1.306 54.797 56.287 -0.306 0.000 1.006 211 K CB 1.761 33.922 32.500 -0.565 0.000 1.317 211 K HN -0.036 nan 8.250 nan 0.000 0.584 212 P HA -0.111 nan 4.420 nan 0.000 0.222 212 P C 0.835 178.167 177.300 0.053 0.000 1.153 212 P CA 1.024 64.166 63.100 0.069 0.000 0.798 212 P CB 0.561 32.308 31.700 0.079 0.000 0.796 213 Q N 0.371 120.178 119.800 0.012 0.000 2.049 213 Q HA 0.015 4.355 4.340 -0.001 0.000 0.198 213 Q C 2.466 178.479 176.000 0.022 0.000 0.971 213 Q CA 1.985 57.794 55.803 0.011 0.000 0.833 213 Q CB -1.206 27.526 28.738 -0.010 0.000 0.896 213 Q HN 0.182 nan 8.270 nan 0.000 0.434 214 A N 0.594 123.417 122.820 0.004 0.000 2.015 214 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 214 A C 1.890 179.539 177.584 0.107 0.000 1.163 214 A CA 0.775 52.832 52.037 0.033 0.000 0.646 214 A CB -0.559 18.424 19.000 -0.028 0.000 0.806 214 A HN 0.387 nan 8.150 nan 0.000 0.448 215 L N -0.367 120.917 121.223 0.102 0.000 2.005 215 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 215 L C 2.333 179.336 176.870 0.221 0.000 1.072 215 L CA 1.819 56.763 54.840 0.173 0.000 0.744 215 L CB -0.822 41.339 42.059 0.170 0.000 0.895 215 L HN 0.428 nan 8.230 nan 0.000 0.433 216 L N -0.264 121.043 121.223 0.141 0.000 2.079 216 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 216 L C 2.739 179.642 176.870 0.055 0.000 1.081 216 L CA 1.492 56.384 54.840 0.087 0.000 0.752 216 L CB -0.371 41.710 42.059 0.036 0.000 0.896 216 L HN 0.452 nan 8.230 nan 0.000 0.433 217 Q N -0.973 118.871 119.800 0.073 0.000 2.119 217 Q HA -0.260 4.080 4.340 -0.001 0.000 0.201 217 Q C 2.134 178.198 176.000 0.107 0.000 0.972 217 Q CA 1.744 57.572 55.803 0.042 0.000 0.847 217 Q CB -0.194 28.573 28.738 0.048 0.000 0.903 217 Q HN 0.556 nan 8.270 nan 0.000 0.433 218 W N -0.274 121.056 121.300 0.050 0.000 2.418 218 W HA -0.136 4.523 4.660 -0.001 0.000 0.292 218 W C 1.741 178.363 176.519 0.171 0.000 1.213 218 W CA 1.136 58.571 57.345 0.150 0.000 1.283 218 W CB -0.049 29.486 29.460 0.126 0.000 1.119 218 W HN -0.075 nan 8.180 nan 0.000 0.542 219 V N 1.040 121.163 119.914 0.348 0.000 2.295 219 V HA -0.332 3.788 4.120 -0.001 0.000 0.246 219 V C 1.992 178.050 176.094 -0.061 0.000 1.049 219 V CA 2.396 64.805 62.300 0.183 0.000 1.024 219 V CB -0.931 31.002 31.823 0.184 0.000 0.648 219 V HN 0.081 nan 8.190 nan 0.000 0.447 220 D N -0.203 120.108 120.400 -0.150 0.000 2.182 220 D HA -0.175 4.465 4.640 -0.001 0.000 0.201 220 D C 2.161 178.321 176.300 -0.234 0.000 0.986 220 D CA 1.320 55.114 54.000 -0.343 0.000 0.847 220 D CB -0.101 40.347 40.800 -0.586 0.000 0.942 220 D HN 0.592 nan 8.370 nan 0.000 0.467 221 E N -0.849 119.168 120.200 -0.304 0.000 2.170 221 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 221 E C 1.043 177.226 176.600 -0.696 0.000 0.981 221 E CA 0.574 56.686 56.400 -0.480 0.000 0.830 221 E CB 0.133 29.474 29.700 -0.597 0.000 0.775 221 E HN 0.440 nan 8.360 nan 0.000 0.470 222 H N -0.873 117.886 119.070 -0.519 0.000 2.893 222 H HA 0.360 4.916 4.556 -0.001 0.000 0.270 222 H C -0.171 174.976 175.328 -0.302 0.000 1.095 222 H CA -0.039 55.664 56.048 -0.574 0.000 1.186 222 H CB 0.933 29.924 29.762 -1.285 0.000 1.562 222 H HN 0.004 nan 8.280 nan 0.000 0.536 223 A N 2.005 124.762 122.820 -0.105 0.000 2.477 223 A HA 0.407 4.726 4.320 -0.001 0.000 0.246 223 A C 0.449 178.097 177.584 0.106 0.000 1.078 223 A CA -0.313 51.738 52.037 0.024 0.000 0.770 223 A CB 0.029 19.019 19.000 -0.016 0.000 1.011 223 A HN 0.598 nan 8.150 nan 0.000 0.494 224 R N 1.668 122.285 120.500 0.195 0.000 2.807 224 R HA 0.687 5.027 4.340 -0.001 0.000 0.276 224 R C -3.266 173.158 176.300 0.206 0.000 0.979 224 R CA -2.137 54.088 56.100 0.207 0.000 0.928 224 R CB 0.962 31.306 30.300 0.072 0.000 1.191 224 R HN 0.310 nan 8.270 nan 0.000 0.471 225 P HA -0.029 nan 4.420 nan 0.000 0.265 225 P C -0.383 176.825 177.300 -0.152 0.000 1.193 225 P CA -0.134 62.784 63.100 -0.303 0.000 0.765 225 P CB 0.240 31.744 31.700 -0.326 0.000 0.823 226 F N 2.930 122.707 119.950 -0.288 0.000 2.269 226 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 226 F C 1.983 177.687 175.800 -0.160 0.000 1.082 226 F CA 1.853 59.712 58.000 -0.233 0.000 1.360 226 F CB -0.240 38.627 39.000 -0.221 0.000 1.041 226 F HN 0.256 nan 8.300 nan 0.000 0.512 227 S N -1.515 114.144 115.700 -0.068 0.000 2.507 227 S HA -0.155 4.315 4.470 -0.001 0.000 0.235 227 S C 1.849 176.362 174.600 -0.146 0.000 0.988 227 S CA 1.035 59.179 58.200 -0.093 0.000 0.944 227 S CB -1.326 61.835 63.200 -0.065 0.000 0.762 227 S HN 0.554 nan 8.310 nan 0.000 0.526 228 T N -0.711 113.742 114.554 -0.168 0.000 3.067 228 T HA 0.209 4.558 4.350 -0.001 0.000 0.257 228 T C 0.567 175.163 174.700 -0.174 0.000 1.105 228 T CA -0.123 61.894 62.100 -0.139 0.000 1.104 228 T CB -0.566 68.243 68.868 -0.098 0.000 0.925 228 T HN 0.170 nan 8.240 nan 0.000 0.498 229 V N 2.855 122.590 119.914 -0.298 0.000 2.479 229 V HA 0.179 4.298 4.120 -0.001 0.000 0.281 229 V C 0.470 176.410 176.094 -0.257 0.000 1.031 229 V CA -0.486 61.618 62.300 -0.326 0.000 1.038 229 V CB 0.169 31.622 31.823 -0.616 0.000 0.981 229 V HN 0.426 nan 8.190 nan 0.000 0.478 230 K N 7.459 127.766 120.400 -0.155 0.000 2.350 230 K HA 0.275 4.595 4.320 -0.001 0.000 0.279 230 K C -2.234 174.290 176.600 -0.128 0.000 1.027 230 K CA -1.300 54.916 56.287 -0.118 0.000 0.969 230 K CB 0.532 32.990 32.500 -0.071 0.000 0.954 230 K HN 0.454 nan 8.250 nan 0.000 0.474 231 P HA -0.083 nan 4.420 nan 0.000 0.269 231 P C 0.350 177.569 177.300 -0.135 0.000 1.209 231 P CA 0.030 63.034 63.100 -0.160 0.000 0.776 231 P CB 0.724 32.318 31.700 -0.177 0.000 0.876 232 M N 2.890 122.387 119.600 -0.172 0.000 2.080 232 M HA -0.145 4.335 4.480 -0.001 0.000 0.260 232 M C -0.066 176.267 176.300 0.056 0.000 1.068 232 M CA 1.975 57.236 55.300 -0.064 0.000 1.109 232 M CB -0.139 32.427 32.600 -0.057 0.000 1.342 232 M HN 0.473 nan 8.290 nan 0.000 0.405 233 Y N -2.682 117.583 120.300 -0.059 0.000 2.609 233 Y HA 0.648 5.197 4.550 -0.001 0.000 0.336 233 Y C -0.265 175.609 175.900 -0.044 0.000 1.129 233 Y CA -1.042 57.031 58.100 -0.045 0.000 1.040 233 Y CB 0.311 38.745 38.460 -0.042 0.000 1.310 233 Y HN 0.364 nan 8.280 nan 0.000 0.460 234 G N 0.000 108.878 108.800 0.130 0.000 5.446 234 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 234 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 234 G CA 0.000 45.132 45.100 0.054 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925