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 3b6o_1_B 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 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.921 174.900 0.036 0.000 0.946 9 G CA 0.000 45.106 45.100 0.010 0.000 0.502 10 H N 1.808 120.819 119.070 -0.099 0.000 2.039 10 H HA 0.256 4.809 4.556 -0.004 0.000 0.141 10 H C 0.403 175.644 175.328 -0.145 0.000 1.103 10 H CA 0.114 56.083 56.048 -0.132 0.000 1.115 10 H CB 0.496 30.146 29.762 -0.187 0.000 0.802 10 H HN 0.384 nan 8.280 nan 0.000 0.282 11 M N 3.032 122.637 119.600 0.009 0.000 2.268 11 M HA 0.044 4.522 4.480 -0.004 0.000 0.349 11 M C 0.795 177.024 176.300 -0.118 0.000 1.485 11 M CA 0.452 55.718 55.300 -0.057 0.000 1.094 11 M CB 1.077 33.645 32.600 -0.053 0.000 1.843 11 M HN 0.383 nan 8.290 nan 0.000 0.460 12 Q N 1.236 120.950 119.800 -0.144 0.000 2.376 12 Q HA 0.169 4.507 4.340 -0.004 0.000 0.206 12 Q C -0.031 175.778 176.000 -0.319 0.000 0.921 12 Q CA 0.771 56.421 55.803 -0.254 0.000 0.911 12 Q CB 0.548 29.201 28.738 -0.142 0.000 1.032 12 Q HN 0.647 nan 8.270 nan 0.000 0.510 13 T N 1.074 115.544 114.554 -0.140 0.000 2.921 13 T HA 0.536 4.884 4.350 -0.004 0.000 0.297 13 T C -0.570 174.095 174.700 -0.060 0.000 1.013 13 T CA -0.461 61.593 62.100 -0.076 0.000 0.990 13 T CB 1.484 70.344 68.868 -0.013 0.000 1.023 13 T HN -0.041 nan 8.240 nan 0.000 0.447 14 L N 4.009 125.190 121.223 -0.070 0.000 2.272 14 L HA 0.566 4.903 4.340 -0.004 0.000 0.289 14 L C -0.352 176.397 176.870 -0.202 0.000 1.032 14 L CA -0.797 53.928 54.840 -0.191 0.000 0.810 14 L CB 1.117 42.984 42.059 -0.320 0.000 1.205 14 L HN 0.536 nan 8.230 nan 0.000 0.422 15 I N 3.838 124.312 120.570 -0.161 0.000 2.306 15 I HA 0.223 4.391 4.170 -0.004 0.000 0.288 15 I C -0.411 175.668 176.117 -0.064 0.000 1.036 15 I CA -0.398 60.895 61.300 -0.012 0.000 1.221 15 I CB 0.608 38.669 38.000 0.102 0.000 1.385 15 I HN 0.367 nan 8.210 nan 0.000 0.472 16 F N 6.840 126.890 119.950 0.167 0.000 2.504 16 F HA 0.269 4.794 4.527 -0.004 0.000 0.369 16 F C 0.223 176.113 175.800 0.150 0.000 1.082 16 F CA -0.067 58.031 58.000 0.163 0.000 1.216 16 F CB 0.585 39.668 39.000 0.138 0.000 1.108 16 F HN 0.304 nan 8.300 nan 0.000 0.554 17 L N 3.812 125.218 121.223 0.306 0.000 2.408 17 L HA 0.616 4.954 4.340 -0.004 0.000 0.268 17 L C -1.759 175.229 176.870 0.196 0.000 0.986 17 L CA -0.382 54.594 54.840 0.227 0.000 0.820 17 L CB 1.897 44.102 42.059 0.243 0.000 1.303 17 L HN 0.649 nan 8.230 nan 0.000 0.411 18 D N 3.245 123.736 120.400 0.152 0.000 2.756 18 D HA 0.618 5.256 4.640 -0.004 0.000 0.226 18 D C -1.537 174.843 176.300 0.133 0.000 1.186 18 D CA -0.242 53.837 54.000 0.132 0.000 0.845 18 D CB 2.088 42.947 40.800 0.099 0.000 1.610 18 D HN 0.518 nan 8.370 nan 0.000 0.465 19 L N 1.950 123.271 121.223 0.162 0.000 2.362 19 L HA 0.570 4.908 4.340 -0.004 0.000 0.271 19 L C -0.015 176.965 176.870 0.184 0.000 1.002 19 L CA -0.984 53.965 54.840 0.183 0.000 0.818 19 L CB 1.838 44.035 42.059 0.230 0.000 1.298 19 L HN 0.306 nan 8.230 nan 0.000 0.420 20 E N 1.550 121.844 120.200 0.156 0.000 2.222 20 E HA 0.844 5.192 4.350 -0.004 0.000 0.267 20 E C -0.780 175.924 176.600 0.173 0.000 0.963 20 E CA -0.559 55.930 56.400 0.148 0.000 0.837 20 E CB 2.480 32.242 29.700 0.103 0.000 1.183 20 E HN 0.671 nan 8.360 nan 0.000 0.403 21 A N -0.148 122.776 122.820 0.173 0.000 2.588 21 A HA 0.443 4.761 4.320 -0.004 0.000 0.290 21 A C 0.664 178.324 177.584 0.128 0.000 1.136 21 A CA -0.022 52.118 52.037 0.173 0.000 0.681 21 A CB 0.568 19.718 19.000 0.249 0.000 1.282 21 A HN 0.558 nan 8.150 nan 0.000 0.421 22 T N -2.206 112.412 114.554 0.107 0.000 2.929 22 T HA 0.408 4.756 4.350 -0.004 0.000 0.271 22 T C 1.048 175.787 174.700 0.064 0.000 1.085 22 T CA 1.672 63.815 62.100 0.072 0.000 1.125 22 T CB -0.258 68.644 68.868 0.056 0.000 0.874 22 T HN 2.277 nan 8.240 nan 0.000 0.494 23 G N -0.002 108.858 108.800 0.100 0.000 2.356 23 G HA2 0.472 4.430 3.960 -0.004 0.000 0.281 23 G HA3 0.472 4.430 3.960 -0.004 0.000 0.281 23 G C -1.707 173.291 174.900 0.164 0.000 1.246 23 G CA -1.064 44.088 45.100 0.087 0.000 0.889 23 G HN 0.311 nan 8.290 nan 0.000 0.486 24 L N 1.070 122.368 121.223 0.126 0.000 2.439 24 L HA 0.346 4.683 4.340 -0.004 0.000 0.259 24 L C -1.248 175.728 176.870 0.175 0.000 1.129 24 L CA -1.737 53.216 54.840 0.189 0.000 0.803 24 L CB 1.747 43.861 42.059 0.091 0.000 1.161 24 L HN 0.306 nan 8.230 nan 0.000 0.462 25 P HA -0.222 nan 4.420 nan 0.000 0.217 25 P C 1.532 178.854 177.300 0.036 0.000 1.151 25 P CA 1.607 64.776 63.100 0.115 0.000 0.849 25 P CB 0.091 31.869 31.700 0.130 0.000 0.787 26 S N -0.943 114.774 115.700 0.028 0.000 2.447 26 S HA -0.116 4.352 4.470 -0.004 0.000 0.233 26 S C 1.898 176.466 174.600 -0.055 0.000 1.006 26 S CA 1.346 59.538 58.200 -0.012 0.000 0.957 26 S CB -1.451 61.749 63.200 -0.000 0.000 0.773 26 S HN 0.273 nan 8.310 nan 0.000 0.507 27 S N 0.981 116.653 115.700 -0.046 0.000 2.603 27 S HA 0.215 4.683 4.470 -0.004 0.000 0.220 27 S C 0.521 175.024 174.600 -0.162 0.000 0.967 27 S CA -0.337 57.819 58.200 -0.073 0.000 0.920 27 S CB -0.697 62.487 63.200 -0.027 0.000 0.773 27 S HN 0.548 nan 8.310 nan 0.000 0.529 28 R N 0.790 121.133 120.500 -0.262 0.000 3.084 28 R HA -0.088 4.250 4.340 -0.004 0.000 0.258 28 R C -2.737 173.378 176.300 -0.310 0.000 0.914 28 R CA 0.507 56.214 56.100 -0.654 0.000 0.646 28 R CB -1.880 27.845 30.300 -0.960 0.000 1.330 28 R HN 0.487 nan 8.270 nan 0.000 0.465 29 P HA 0.102 nan 4.420 nan 0.000 0.274 29 P C -0.477 176.908 177.300 0.141 0.000 1.246 29 P CA 0.030 63.175 63.100 0.075 0.000 0.795 29 P CB 0.823 32.591 31.700 0.114 0.000 1.006 30 E N -0.335 119.926 120.200 0.103 0.000 2.238 30 E HA 0.342 4.689 4.350 -0.004 0.000 0.267 30 E C -0.709 175.949 176.600 0.097 0.000 0.887 30 E CA -1.237 55.218 56.400 0.091 0.000 0.769 30 E CB 2.108 31.859 29.700 0.085 0.000 1.187 30 E HN 0.110 nan 8.360 nan 0.000 0.416 31 V N 2.363 122.334 119.914 0.094 0.000 2.585 31 V HA -0.034 4.084 4.120 -0.004 0.000 0.296 31 V C 1.299 177.491 176.094 0.164 0.000 1.035 31 V CA 0.970 63.361 62.300 0.152 0.000 1.084 31 V CB 0.811 32.763 31.823 0.215 0.000 0.953 31 V HN 0.968 nan 8.190 nan 0.000 0.483 32 T N 0.490 115.127 114.554 0.138 0.000 2.971 32 T HA 0.301 4.649 4.350 -0.004 0.000 0.252 32 T C 0.300 175.055 174.700 0.092 0.000 1.022 32 T CA -0.031 62.133 62.100 0.107 0.000 0.980 32 T CB 0.491 69.410 68.868 0.085 0.000 1.044 32 T HN 0.635 nan 8.240 nan 0.000 0.501 33 E N 0.514 120.777 120.200 0.104 0.000 2.363 33 E HA 0.504 4.852 4.350 -0.004 0.000 0.281 33 E C -2.183 174.472 176.600 0.091 0.000 0.953 33 E CA -1.036 55.410 56.400 0.077 0.000 0.778 33 E CB 2.051 31.787 29.700 0.061 0.000 1.220 33 E HN 0.295 nan 8.360 nan 0.000 0.431 34 L N 1.134 122.392 121.223 0.057 0.000 2.409 34 L HA 0.844 5.182 4.340 -0.004 0.000 0.262 34 L C -1.431 175.444 176.870 0.009 0.000 0.992 34 L CA -0.916 53.958 54.840 0.056 0.000 0.817 34 L CB 1.563 43.664 42.059 0.069 0.000 1.350 34 L HN 0.573 nan 8.230 nan 0.000 0.411 35 C N 3.466 122.780 119.300 0.022 0.000 2.535 35 C HA 0.864 5.322 4.460 -0.004 0.000 0.319 35 C C -1.239 173.761 174.990 0.016 0.000 1.171 35 C CA -0.329 58.687 59.018 -0.004 0.000 1.394 35 C CB 0.879 28.632 27.740 0.021 0.000 1.990 35 C HN 0.851 nan 8.230 nan 0.000 0.466 36 L N 5.658 126.848 121.223 -0.055 0.000 2.322 36 L HA 0.732 5.070 4.340 -0.004 0.000 0.281 36 L C -0.476 176.467 176.870 0.122 0.000 1.014 36 L CA -0.271 54.578 54.840 0.015 0.000 0.815 36 L CB 1.629 43.611 42.059 -0.128 0.000 1.247 36 L HN 0.606 nan 8.230 nan 0.000 0.421 37 L N 3.575 124.955 121.223 0.261 0.000 2.377 37 L HA 0.794 5.132 4.340 -0.004 0.000 0.270 37 L C -0.365 176.739 176.870 0.390 0.000 0.991 37 L CA -0.395 54.638 54.840 0.320 0.000 0.851 37 L CB 1.236 43.459 42.059 0.274 0.000 1.218 37 L HN 0.661 nan 8.230 nan 0.000 0.420 38 A N 4.995 128.032 122.820 0.362 0.000 2.276 38 A HA 0.732 5.050 4.320 -0.004 0.000 0.300 38 A C -0.879 176.837 177.584 0.220 0.000 1.235 38 A CA -0.383 51.803 52.037 0.249 0.000 0.867 38 A CB 0.615 19.695 19.000 0.132 0.000 1.137 38 A HN 0.481 nan 8.150 nan 0.000 0.527 39 V N 4.307 124.359 119.914 0.231 0.000 2.531 39 V HA 0.225 4.343 4.120 -0.004 0.000 0.301 39 V C 0.253 176.454 176.094 0.178 0.000 1.034 39 V CA -0.727 61.717 62.300 0.239 0.000 0.865 39 V CB 1.418 33.464 31.823 0.370 0.000 0.995 39 V HN 1.001 nan 8.190 nan 0.000 0.424 40 H N 4.404 123.523 119.070 0.081 0.000 2.790 40 H HA 0.117 4.670 4.556 -0.004 0.000 0.358 40 H C 1.436 176.805 175.328 0.068 0.000 1.103 40 H CA 0.652 56.732 56.048 0.053 0.000 1.426 40 H CB 0.997 30.778 29.762 0.031 0.000 1.424 40 H HN 0.747 nan 8.280 nan 0.000 0.599 41 R N 3.707 123.957 120.500 -0.416 0.000 2.113 41 R HA -0.196 4.142 4.340 -0.004 0.000 0.244 41 R C 2.203 178.529 176.300 0.045 0.000 1.142 41 R CA 2.248 58.245 56.100 -0.172 0.000 0.953 41 R CB -0.170 29.968 30.300 -0.271 0.000 0.860 41 R HN 0.752 nan 8.270 nan 0.000 0.438 42 R N -0.189 120.444 120.500 0.221 0.000 2.193 42 R HA 0.072 4.410 4.340 -0.004 0.000 0.213 42 R C 1.934 178.328 176.300 0.157 0.000 1.055 42 R CA 1.060 57.280 56.100 0.200 0.000 0.995 42 R CB -0.279 30.155 30.300 0.224 0.000 0.893 42 R HN 0.252 nan 8.270 nan 0.000 0.459 43 A N 1.716 124.648 122.820 0.187 0.000 1.969 43 A HA -0.003 4.315 4.320 -0.004 0.000 0.218 43 A C 2.164 179.817 177.584 0.116 0.000 1.169 43 A CA 0.794 52.911 52.037 0.133 0.000 0.635 43 A CB -0.296 18.793 19.000 0.147 0.000 0.810 43 A HN 0.300 nan 8.150 nan 0.000 0.445 44 L N -0.803 120.499 121.223 0.131 0.000 2.072 44 L HA -0.139 4.199 4.340 -0.004 0.000 0.205 44 L C 2.519 179.443 176.870 0.090 0.000 1.079 44 L CA 1.428 56.343 54.840 0.126 0.000 0.752 44 L CB -0.413 41.742 42.059 0.159 0.000 0.906 44 L HN 0.421 nan 8.230 nan 0.000 0.436 45 E N -0.090 120.158 120.200 0.080 0.000 2.153 45 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 45 E C 1.380 178.007 176.600 0.045 0.000 0.988 45 E CA 0.974 57.408 56.400 0.056 0.000 0.811 45 E CB -0.110 29.623 29.700 0.054 0.000 0.746 45 E HN 0.411 nan 8.360 nan 0.000 0.466 46 N N 0.481 119.212 118.700 0.052 0.000 2.521 46 N HA -0.028 4.710 4.740 -0.004 0.000 0.188 46 N C -0.369 175.160 175.510 0.031 0.000 1.146 46 N CA 0.494 53.567 53.050 0.038 0.000 0.893 46 N CB 0.213 38.724 38.487 0.040 0.000 0.975 46 N HN -0.010 nan 8.380 nan 0.000 0.451 47 T N 0.649 115.225 114.554 0.038 0.000 2.794 47 T HA 0.207 4.555 4.350 -0.004 0.000 0.296 47 T C 0.477 175.187 174.700 0.017 0.000 0.949 47 T CA -0.294 61.825 62.100 0.031 0.000 1.101 47 T CB 0.975 69.870 68.868 0.045 0.000 0.905 47 T HN -0.058 nan 8.240 nan 0.000 0.516 48 S N 2.937 118.642 115.700 0.008 0.000 2.549 48 S HA 0.209 4.677 4.470 -0.004 0.000 0.283 48 S C 0.783 175.375 174.600 -0.013 0.000 1.320 48 S CA -0.638 57.559 58.200 -0.005 0.000 1.058 48 S CB 0.009 63.204 63.200 -0.009 0.000 0.882 48 S HN 0.485 nan 8.310 nan 0.000 0.498 49 I N 2.374 122.921 120.570 -0.039 0.000 2.648 49 I HA -0.002 4.166 4.170 -0.004 0.000 0.284 49 I C 0.771 176.845 176.117 -0.071 0.000 1.153 49 I CA -0.114 61.137 61.300 -0.081 0.000 1.426 49 I CB 0.191 38.119 38.000 -0.120 0.000 1.381 49 I HN 0.461 nan 8.210 nan 0.000 0.571 50 S N 6.313 121.974 115.700 -0.065 0.000 2.737 50 S HA -0.019 4.449 4.470 -0.004 0.000 0.315 50 S C -0.089 174.476 174.600 -0.060 0.000 1.236 50 S CA -0.051 58.152 58.200 0.006 0.000 1.093 50 S CB -0.296 63.011 63.200 0.179 0.000 0.832 50 S HN 0.484 nan 8.310 nan 0.000 0.507 51 Q N 1.480 121.235 119.800 -0.074 0.000 2.330 51 Q HA 0.655 4.993 4.340 -0.004 0.000 0.269 51 Q C 0.144 176.039 176.000 -0.175 0.000 1.022 51 Q CA -0.626 55.099 55.803 -0.129 0.000 0.796 51 Q CB 2.302 30.988 28.738 -0.086 0.000 1.271 51 Q HN 0.920 nan 8.270 nan 0.000 0.450 52 G N 1.692 110.299 108.800 -0.321 0.000 2.428 52 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.681 52 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.681 52 G C -1.622 172.921 174.900 -0.594 0.000 1.340 52 G CA -1.005 43.894 45.100 -0.335 0.000 0.915 52 G HN 0.615 nan 8.290 nan 0.000 0.645 53 H N 1.520 120.473 119.070 -0.194 0.000 2.953 53 H HA 0.396 4.949 4.556 -0.004 0.000 0.290 53 H C -1.931 173.040 175.328 -0.594 0.000 1.113 53 H CA -0.754 55.092 56.048 -0.336 0.000 1.454 53 H CB 1.664 31.313 29.762 -0.189 0.000 1.525 53 H HN 0.621 nan 8.280 nan 0.000 0.505 54 P HA 0.267 nan 4.420 nan 0.000 0.279 54 P C -2.744 174.329 177.300 -0.377 0.000 1.252 54 P CA -1.635 60.997 63.100 -0.779 0.000 0.811 54 P CB 1.041 31.989 31.700 -1.254 0.000 1.035 55 P HA 0.214 nan 4.420 nan 0.000 0.274 55 P C -2.417 174.898 177.300 0.025 0.000 1.231 55 P CA -1.424 61.629 63.100 -0.078 0.000 0.790 55 P CB -0.723 30.990 31.700 0.022 0.000 0.951 56 P HA 0.025 nan 4.420 nan 0.000 0.271 56 P C -0.203 177.023 177.300 -0.123 0.000 1.218 56 P CA -0.041 63.031 63.100 -0.048 0.000 0.780 56 P CB 0.346 32.012 31.700 -0.056 0.000 0.901 57 V N 5.094 124.808 119.914 -0.333 0.000 2.493 57 V HA 0.026 4.144 4.120 -0.004 0.000 0.292 57 V C -1.272 174.622 176.094 -0.334 0.000 1.016 57 V CA -0.662 61.225 62.300 -0.689 0.000 1.097 57 V CB -0.573 30.916 31.823 -0.557 0.000 0.947 57 V HN 0.643 nan 8.190 nan 0.000 0.479 58 P HA 0.176 nan 4.420 nan 0.000 0.272 58 P C -0.241 177.006 177.300 -0.088 0.000 1.223 58 P CA -0.558 62.482 63.100 -0.101 0.000 0.784 58 P CB 0.745 32.432 31.700 -0.020 0.000 0.923 59 R N 2.719 123.188 120.500 -0.051 0.000 2.491 59 R HA 0.234 4.572 4.340 -0.004 0.000 0.283 59 R C -1.943 174.341 176.300 -0.026 0.000 1.072 59 R CA -1.304 54.774 56.100 -0.036 0.000 1.048 59 R CB -0.347 29.939 30.300 -0.022 0.000 0.983 59 R HN 0.376 nan 8.270 nan 0.000 0.450 60 P HA 0.086 nan 4.420 nan 0.000 0.269 60 P C -2.441 174.863 177.300 0.006 0.000 1.209 60 P CA -0.951 62.140 63.100 -0.015 0.000 0.776 60 P CB 0.122 31.813 31.700 -0.014 0.000 0.876 61 P HA 0.082 nan 4.420 nan 0.000 0.267 61 P C 0.836 178.157 177.300 0.035 0.000 1.200 61 P CA -0.130 62.993 63.100 0.039 0.000 0.772 61 P CB 0.558 32.298 31.700 0.067 0.000 0.855 62 R N 2.811 123.329 120.500 0.029 0.000 2.073 62 R HA -0.044 4.294 4.340 -0.004 0.000 0.234 62 R C 0.044 176.362 176.300 0.030 0.000 1.134 62 R CA 1.476 57.590 56.100 0.024 0.000 0.952 62 R CB -0.925 29.384 30.300 0.016 0.000 0.850 62 R HN 0.314 nan 8.270 nan 0.000 0.433 63 V N 1.616 121.551 119.914 0.035 0.000 2.372 63 V HA 0.330 4.448 4.120 -0.004 0.000 0.261 63 V C -0.551 175.580 176.094 0.061 0.000 1.055 63 V CA -0.299 62.022 62.300 0.036 0.000 0.930 63 V CB 1.036 32.871 31.823 0.019 0.000 1.031 63 V HN 0.002 nan 8.190 nan 0.000 0.479 64 V N 4.078 124.030 119.914 0.064 0.000 2.851 64 V HA 0.454 4.572 4.120 -0.004 0.000 0.307 64 V C -1.269 174.884 176.094 0.098 0.000 1.129 64 V CA -0.750 61.606 62.300 0.094 0.000 0.932 64 V CB 2.729 34.609 31.823 0.095 0.000 1.024 64 V HN 0.787 nan 8.190 nan 0.000 0.426 65 D N 3.580 124.056 120.400 0.125 0.000 2.217 65 D HA 0.553 5.191 4.640 -0.004 0.000 0.243 65 D C -0.459 176.060 176.300 0.364 0.000 1.054 65 D CA -0.172 53.932 54.000 0.174 0.000 0.838 65 D CB 1.904 42.687 40.800 -0.029 0.000 1.162 65 D HN 0.445 nan 8.370 nan 0.000 0.472 66 K N 2.151 122.764 120.400 0.354 0.000 2.427 66 K HA 0.606 4.924 4.320 -0.004 0.000 0.252 66 K C -1.781 174.885 176.600 0.110 0.000 0.931 66 K CA -0.862 55.569 56.287 0.240 0.000 0.793 66 K CB 1.456 34.032 32.500 0.127 0.000 1.211 66 K HN 0.230 nan 8.250 nan 0.000 0.426 67 L N 2.633 123.749 121.223 -0.178 0.000 2.406 67 L HA 0.516 4.854 4.340 -0.004 0.000 0.272 67 L C -1.503 175.245 176.870 -0.203 0.000 0.980 67 L CA 0.079 54.722 54.840 -0.330 0.000 0.831 67 L CB 1.983 43.523 42.059 -0.866 0.000 1.253 67 L HN 0.563 nan 8.230 nan 0.000 0.406 68 S N 5.569 121.202 115.700 -0.112 0.000 2.561 68 S HA 0.865 5.333 4.470 -0.004 0.000 0.303 68 S C -1.235 173.327 174.600 -0.063 0.000 1.110 68 S CA -0.471 57.688 58.200 -0.070 0.000 1.034 68 S CB 0.652 63.834 63.200 -0.030 0.000 1.010 68 S HN 0.593 nan 8.310 nan 0.000 0.482 69 L N 3.610 124.798 121.223 -0.058 0.000 2.431 69 L HA 0.582 4.920 4.340 -0.004 0.000 0.266 69 L C -0.907 175.948 176.870 -0.024 0.000 0.978 69 L CA -0.809 53.998 54.840 -0.054 0.000 0.822 69 L CB 2.085 44.089 42.059 -0.092 0.000 1.310 69 L HN 0.577 nan 8.230 nan 0.000 0.409 70 C N 3.583 122.874 119.300 -0.015 0.000 2.350 70 C HA 0.670 5.128 4.460 -0.004 0.000 0.348 70 C C 0.163 175.157 174.990 0.006 0.000 1.260 70 C CA -0.484 58.538 59.018 0.006 0.000 1.966 70 C CB 0.194 27.939 27.740 0.009 0.000 2.380 70 C HN 0.498 nan 8.230 nan 0.000 0.535 71 I N 2.630 123.219 120.570 0.032 0.000 2.498 71 I HA 0.463 4.631 4.170 -0.004 0.000 0.290 71 I C 0.358 176.513 176.117 0.063 0.000 1.032 71 I CA -0.274 61.053 61.300 0.045 0.000 1.073 71 I CB 1.417 39.468 38.000 0.085 0.000 1.251 71 I HN 0.713 nan 8.210 nan 0.000 0.426 72 A N 8.376 131.228 122.820 0.054 0.000 2.454 72 A HA 0.565 4.882 4.320 -0.004 0.000 0.260 72 A C -2.372 175.257 177.584 0.075 0.000 1.106 72 A CA -1.018 51.052 52.037 0.055 0.000 0.780 72 A CB -0.474 18.551 19.000 0.041 0.000 1.044 72 A HN 0.395 nan 8.150 nan 0.000 0.498 73 P HA 0.264 nan 4.420 nan 0.000 0.278 73 P C 0.772 178.108 177.300 0.060 0.000 1.258 73 P CA -0.107 63.039 63.100 0.076 0.000 0.811 73 P CB 1.184 32.925 31.700 0.068 0.000 1.063 74 G N 0.326 109.162 108.800 0.060 0.000 2.985 74 G HA2 0.033 3.991 3.960 -0.004 0.000 0.209 74 G HA3 0.033 3.991 3.960 -0.004 0.000 0.209 74 G C 0.400 175.320 174.900 0.035 0.000 1.165 74 G CA 0.017 45.145 45.100 0.046 0.000 0.776 74 G HN 0.618 nan 8.290 nan 0.000 0.541 75 K N -1.072 119.349 120.400 0.034 0.000 2.482 75 K HA 0.772 5.090 4.320 -0.004 0.000 0.257 75 K C -0.666 175.948 176.600 0.023 0.000 0.969 75 K CA -0.867 55.433 56.287 0.022 0.000 0.842 75 K CB 1.721 34.229 32.500 0.013 0.000 1.359 75 K HN -0.062 nan 8.250 nan 0.000 0.441 76 A N 1.079 123.908 122.820 0.015 0.000 2.425 76 A HA 0.309 4.627 4.320 -0.004 0.000 0.242 76 A C -0.042 177.552 177.584 0.017 0.000 1.077 76 A CA -0.538 51.509 52.037 0.015 0.000 0.781 76 A CB -0.014 18.991 19.000 0.009 0.000 1.020 76 A HN 0.773 nan 8.150 nan 0.000 0.494 77 C N 1.629 120.940 119.300 0.019 0.000 2.605 77 C HA 0.479 4.937 4.460 -0.004 0.000 0.404 77 C C 1.517 176.513 174.990 0.010 0.000 1.284 77 C CA -0.086 58.944 59.018 0.020 0.000 2.199 77 C CB -0.005 27.748 27.740 0.021 0.000 2.647 77 C HN 0.997 nan 8.230 nan 0.000 0.604 78 S N 2.792 118.497 115.700 0.008 0.000 2.584 78 S HA 0.163 4.631 4.470 -0.004 0.000 0.270 78 S C -1.797 172.799 174.600 -0.007 0.000 1.346 78 S CA -0.607 57.592 58.200 -0.001 0.000 1.018 78 S CB 0.391 63.590 63.200 -0.002 0.000 0.899 78 S HN 0.596 nan 8.310 nan 0.000 0.542 79 P HA -0.019 nan 4.420 nan 0.000 0.216 79 P C 1.731 179.018 177.300 -0.023 0.000 1.153 79 P CA 1.741 64.833 63.100 -0.014 0.000 0.858 79 P CB -0.496 31.196 31.700 -0.014 0.000 0.789 80 G N -0.168 108.614 108.800 -0.029 0.000 2.418 80 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.217 80 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.217 80 G C 1.653 176.516 174.900 -0.062 0.000 1.158 80 G CA 0.940 46.012 45.100 -0.047 0.000 0.771 80 G HN 0.341 nan 8.290 nan 0.000 0.545 81 A N 0.647 123.441 122.820 -0.042 0.000 1.898 81 A HA 0.055 4.373 4.320 -0.004 0.000 0.216 81 A C 2.693 180.260 177.584 -0.028 0.000 1.181 81 A CA 2.159 54.173 52.037 -0.037 0.000 0.620 81 A CB -0.619 18.380 19.000 -0.002 0.000 0.819 81 A HN 0.293 nan 8.150 nan 0.000 0.442 82 S N -0.820 114.871 115.700 -0.016 0.000 2.382 82 S HA -0.173 4.295 4.470 -0.004 0.000 0.228 82 S C 1.965 176.555 174.600 -0.016 0.000 1.027 82 S CA 1.435 59.630 58.200 -0.008 0.000 0.991 82 S CB -0.238 62.960 63.200 -0.004 0.000 0.823 82 S HN 0.728 nan 8.310 nan 0.000 0.469 83 E N 0.866 121.049 120.200 -0.029 0.000 2.051 83 E HA -0.159 4.189 4.350 -0.004 0.000 0.192 83 E C 2.050 178.625 176.600 -0.041 0.000 0.991 83 E CA 1.498 57.878 56.400 -0.032 0.000 0.799 83 E CB -0.170 29.507 29.700 -0.039 0.000 0.748 83 E HN 0.727 nan 8.360 nan 0.000 0.449 84 I N -1.386 119.137 120.570 -0.079 0.000 2.584 84 I HA -0.043 4.125 4.170 -0.004 0.000 0.255 84 I C 2.409 178.515 176.117 -0.018 0.000 1.145 84 I CA 1.385 62.617 61.300 -0.113 0.000 1.462 84 I CB -0.425 37.353 38.000 -0.371 0.000 1.102 84 I HN 0.016 nan 8.210 nan 0.000 0.433 85 T N -2.001 112.549 114.554 -0.008 0.000 3.035 85 T HA 0.317 4.664 4.350 -0.004 0.000 0.259 85 T C 1.750 176.468 174.700 0.031 0.000 1.078 85 T CA 0.600 62.724 62.100 0.039 0.000 1.132 85 T CB -0.130 68.761 68.868 0.038 0.000 0.900 85 T HN 0.724 nan 8.240 nan 0.000 0.480 86 G N 1.307 110.116 108.800 0.015 0.000 2.143 86 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.248 86 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.248 86 G C -0.162 174.747 174.900 0.015 0.000 0.991 86 G CA 0.391 45.498 45.100 0.013 0.000 0.689 86 G HN 0.662 nan 8.290 nan 0.000 0.522 87 L N 0.512 121.746 121.223 0.018 0.000 2.342 87 L HA 0.831 5.169 4.340 -0.004 0.000 0.271 87 L C 0.447 177.328 176.870 0.019 0.000 1.008 87 L CA -0.415 54.438 54.840 0.021 0.000 0.818 87 L CB 2.344 44.421 42.059 0.031 0.000 1.296 87 L HN 0.434 nan 8.230 nan 0.000 0.427 88 S N -0.288 115.424 115.700 0.019 0.000 2.588 88 S HA 0.346 4.814 4.470 -0.004 0.000 0.275 88 S C 0.233 174.846 174.600 0.022 0.000 1.130 88 S CA -0.911 57.300 58.200 0.018 0.000 0.855 88 S CB 2.215 65.422 63.200 0.012 0.000 1.116 88 S HN 0.684 nan 8.310 nan 0.000 0.472 89 K N 0.809 121.223 120.400 0.023 0.000 2.063 89 K HA -0.128 4.189 4.320 -0.004 0.000 0.208 89 K C 2.120 178.732 176.600 0.020 0.000 1.048 89 K CA 1.722 58.024 56.287 0.025 0.000 0.928 89 K CB -0.820 31.695 32.500 0.024 0.000 0.713 89 K HN 0.762 nan 8.250 nan 0.000 0.442 90 A N 0.927 123.757 122.820 0.016 0.000 1.902 90 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 90 A C 1.994 179.586 177.584 0.013 0.000 1.181 90 A CA 1.952 53.996 52.037 0.013 0.000 0.623 90 A CB -0.560 18.446 19.000 0.010 0.000 0.818 90 A HN 0.477 nan 8.150 nan 0.000 0.443 91 E N -0.020 120.187 120.200 0.013 0.000 2.107 91 E HA -0.052 4.296 4.350 -0.004 0.000 0.191 91 E C 1.820 178.428 176.600 0.013 0.000 0.982 91 E CA 0.924 57.331 56.400 0.012 0.000 0.809 91 E CB -0.350 29.357 29.700 0.011 0.000 0.756 91 E HN 0.593 nan 8.360 nan 0.000 0.459 92 L N 0.271 121.505 121.223 0.017 0.000 2.093 92 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 92 L C 2.352 179.233 176.870 0.017 0.000 1.085 92 L CA 1.394 56.245 54.840 0.019 0.000 0.755 92 L CB -0.312 41.763 42.059 0.027 0.000 0.904 92 L HN 0.158 nan 8.230 nan 0.000 0.435 93 E N -0.620 119.591 120.200 0.018 0.000 2.047 93 E HA -0.204 4.144 4.350 -0.004 0.000 0.191 93 E C 2.268 178.875 176.600 0.012 0.000 0.987 93 E CA 1.137 57.546 56.400 0.016 0.000 0.799 93 E CB -0.128 29.582 29.700 0.017 0.000 0.752 93 E HN 0.202 nan 8.360 nan 0.000 0.449 94 V N 1.177 121.098 119.914 0.011 0.000 2.759 94 V HA -0.202 3.916 4.120 -0.004 0.000 0.256 94 V C 1.314 177.412 176.094 0.007 0.000 1.080 94 V CA 1.611 63.916 62.300 0.008 0.000 1.101 94 V CB -0.141 31.687 31.823 0.008 0.000 0.698 94 V HN 0.242 nan 8.190 nan 0.000 0.477 95 Q N -0.445 119.360 119.800 0.008 0.000 2.212 95 Q HA 0.272 4.610 4.340 -0.004 0.000 0.213 95 Q C 1.359 177.362 176.000 0.006 0.000 0.874 95 Q CA 0.460 56.267 55.803 0.006 0.000 0.965 95 Q CB 0.389 29.131 28.738 0.006 0.000 1.074 95 Q HN 0.701 nan 8.270 nan 0.000 0.473 96 G N 1.817 110.621 108.800 0.007 0.000 2.203 96 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.263 96 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.263 96 G C 0.013 174.916 174.900 0.005 0.000 1.012 96 G CA -0.054 45.050 45.100 0.006 0.000 0.749 96 G HN 0.136 nan 8.290 nan 0.000 0.512 97 R N 0.312 120.816 120.500 0.007 0.000 2.537 97 R HA 0.298 4.636 4.340 -0.004 0.000 0.280 97 R C 0.967 177.273 176.300 0.009 0.000 1.058 97 R CA 0.134 56.237 56.100 0.006 0.000 1.057 97 R CB 0.326 30.633 30.300 0.011 0.000 0.973 97 R HN 0.661 nan 8.270 nan 0.000 0.438 98 Q N 2.022 121.823 119.800 0.002 0.000 2.212 98 Q HA 0.314 4.652 4.340 -0.004 0.000 0.238 98 Q C 0.258 176.268 176.000 0.017 0.000 0.955 98 Q CA -0.852 54.955 55.803 0.005 0.000 0.906 98 Q CB 1.198 29.932 28.738 -0.008 0.000 1.215 98 Q HN 0.164 nan 8.270 nan 0.000 0.478 99 R N 0.376 120.898 120.500 0.036 0.000 2.822 99 R HA 0.105 4.443 4.340 -0.004 0.000 0.277 99 R C -0.245 176.110 176.300 0.092 0.000 1.102 99 R CA -0.145 56.002 56.100 0.078 0.000 1.207 99 R CB 0.060 30.411 30.300 0.085 0.000 1.139 99 R HN 0.583 nan 8.270 nan 0.000 0.557 100 F N 2.828 122.789 119.950 0.017 0.000 2.512 100 F HA -0.032 4.493 4.527 -0.004 0.000 0.350 100 F C 0.191 175.999 175.800 0.013 0.000 1.212 100 F CA 0.033 58.042 58.000 0.015 0.000 1.099 100 F CB -0.132 38.879 39.000 0.019 0.000 1.238 100 F HN 0.450 nan 8.300 nan 0.000 0.600 101 D N 2.123 122.569 120.400 0.077 0.000 2.687 101 D HA 0.183 4.821 4.640 -0.004 0.000 0.264 101 D C 0.449 176.774 176.300 0.041 0.000 1.091 101 D CA -0.664 53.387 54.000 0.086 0.000 1.123 101 D CB 0.366 41.192 40.800 0.043 0.000 1.407 101 D HN 0.152 nan 8.370 nan 0.000 0.591 102 D N -0.587 119.839 120.400 0.044 0.000 2.133 102 D HA -0.196 4.442 4.640 -0.004 0.000 0.195 102 D C 1.465 177.764 176.300 -0.002 0.000 0.997 102 D CA 1.506 55.523 54.000 0.030 0.000 0.840 102 D CB -0.392 40.424 40.800 0.028 0.000 0.947 102 D HN 0.544 nan 8.370 nan 0.000 0.452 103 N N -0.106 118.584 118.700 -0.016 0.000 2.149 103 N HA -0.151 4.587 4.740 -0.004 0.000 0.188 103 N C 1.655 177.127 175.510 -0.064 0.000 1.019 103 N CA 0.592 53.623 53.050 -0.031 0.000 0.857 103 N CB -0.234 38.236 38.487 -0.027 0.000 0.997 103 N HN 0.059 nan 8.380 nan 0.000 0.426 104 L N 0.369 121.522 121.223 -0.117 0.000 2.083 104 L HA 0.110 4.448 4.340 -0.004 0.000 0.209 104 L C 2.107 178.871 176.870 -0.176 0.000 1.083 104 L CA 1.861 56.575 54.840 -0.211 0.000 0.752 104 L CB -1.192 40.615 42.059 -0.421 0.000 0.899 104 L HN 0.246 nan 8.230 nan 0.000 0.433 105 A N -0.368 122.389 122.820 -0.104 0.000 1.933 105 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 105 A C 2.256 179.834 177.584 -0.010 0.000 1.175 105 A CA 2.081 54.104 52.037 -0.024 0.000 0.628 105 A CB -0.810 18.215 19.000 0.041 0.000 0.814 105 A HN 0.518 nan 8.150 nan 0.000 0.444 106 I N -0.939 119.624 120.570 -0.013 0.000 2.286 106 I HA -0.185 3.983 4.170 -0.004 0.000 0.245 106 I C 2.358 178.479 176.117 0.007 0.000 1.104 106 I CA 0.842 62.143 61.300 0.002 0.000 1.397 106 I CB -0.248 37.752 38.000 0.001 0.000 1.072 106 I HN 0.370 nan 8.210 nan 0.000 0.417 107 L N 0.847 122.062 121.223 -0.014 0.000 2.012 107 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 107 L C 2.290 179.179 176.870 0.031 0.000 1.073 107 L CA 1.945 56.784 54.840 -0.002 0.000 0.748 107 L CB -0.661 41.368 42.059 -0.049 0.000 0.891 107 L HN 0.149 nan 8.230 nan 0.000 0.431 108 L N -0.888 120.330 121.223 -0.008 0.000 2.017 108 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 108 L C 2.813 179.740 176.870 0.096 0.000 1.073 108 L CA 1.623 56.478 54.840 0.025 0.000 0.745 108 L CB -0.544 41.501 42.059 -0.023 0.000 0.894 108 L HN 0.308 nan 8.230 nan 0.000 0.432 109 R N 0.161 120.695 120.500 0.056 0.000 2.073 109 R HA -0.181 4.157 4.340 -0.004 0.000 0.234 109 R C 2.336 178.674 176.300 0.064 0.000 1.134 109 R CA 1.524 57.655 56.100 0.051 0.000 0.952 109 R CB -0.260 30.058 30.300 0.030 0.000 0.850 109 R HN 0.347 nan 8.270 nan 0.000 0.433 110 A N 0.207 123.069 122.820 0.069 0.000 1.933 110 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 110 A C 1.975 179.612 177.584 0.088 0.000 1.175 110 A CA 1.232 53.306 52.037 0.063 0.000 0.628 110 A CB -0.735 18.299 19.000 0.056 0.000 0.814 110 A HN 0.529 nan 8.150 nan 0.000 0.444 111 F N 0.475 120.421 119.950 -0.007 0.000 2.102 111 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 111 F C 1.889 177.691 175.800 0.004 0.000 1.105 111 F CA 1.808 59.808 58.000 -0.001 0.000 1.239 111 F CB -0.252 38.746 39.000 -0.003 0.000 0.991 111 F HN 0.136 nan 8.300 nan 0.000 0.474 112 L N 0.014 121.325 121.223 0.148 0.000 2.083 112 L HA -0.240 4.098 4.340 -0.004 0.000 0.209 112 L C 2.554 179.401 176.870 -0.039 0.000 1.083 112 L CA 1.631 56.497 54.840 0.043 0.000 0.752 112 L CB -0.799 41.308 42.059 0.081 0.000 0.899 112 L HN 0.279 nan 8.230 nan 0.000 0.433 113 Q N 0.122 119.908 119.800 -0.024 0.000 2.224 113 Q HA -0.164 4.174 4.340 -0.004 0.000 0.203 113 Q C 2.110 178.074 176.000 -0.060 0.000 0.970 113 Q CA 1.039 56.825 55.803 -0.029 0.000 0.865 113 Q CB 0.149 28.881 28.738 -0.010 0.000 0.922 113 Q HN 0.408 nan 8.270 nan 0.000 0.445 114 R N 0.023 120.455 120.500 -0.113 0.000 2.316 114 R HA -0.002 4.336 4.340 -0.004 0.000 0.202 114 R C -0.034 176.183 176.300 -0.139 0.000 1.029 114 R CA 0.289 56.307 56.100 -0.136 0.000 1.018 114 R CB 0.306 30.489 30.300 -0.195 0.000 0.888 114 R HN 0.244 nan 8.270 nan 0.000 0.471 115 Q N 1.097 120.818 119.800 -0.131 0.000 2.256 115 Q HA 0.306 4.644 4.340 -0.004 0.000 0.257 115 Q C -2.335 173.652 176.000 -0.021 0.000 0.936 115 Q CA -2.743 53.011 55.803 -0.082 0.000 0.903 115 Q CB 1.106 29.789 28.738 -0.091 0.000 1.263 115 Q HN -0.014 nan 8.270 nan 0.000 0.440 116 P HA 0.028 nan 4.420 nan 0.000 0.268 116 P C -0.443 176.867 177.300 0.017 0.000 1.204 116 P CA -0.004 63.118 63.100 0.037 0.000 0.768 116 P CB 0.813 32.579 31.700 0.111 0.000 0.842 117 Q N 3.217 123.022 119.800 0.009 0.000 2.205 117 Q HA 0.433 4.770 4.340 -0.004 0.000 0.249 117 Q C -1.984 174.002 176.000 -0.024 0.000 0.948 117 Q CA -1.850 53.961 55.803 0.013 0.000 0.895 117 Q CB 0.422 29.177 28.738 0.028 0.000 1.249 117 Q HN 0.422 nan 8.270 nan 0.000 0.458 118 P HA 0.169 nan 4.420 nan 0.000 0.274 118 P C -0.681 176.670 177.300 0.085 0.000 1.237 118 P CA -0.338 62.817 63.100 0.093 0.000 0.793 118 P CB 0.836 32.611 31.700 0.126 0.000 0.977 119 C N 2.079 121.480 119.300 0.169 0.000 2.379 119 C HA 0.524 4.981 4.460 -0.004 0.000 0.323 119 C C -0.092 174.995 174.990 0.162 0.000 1.262 119 C CA -0.269 58.813 59.018 0.107 0.000 1.581 119 C CB -0.051 27.729 27.740 0.068 0.000 2.221 119 C HN 0.752 nan 8.230 nan 0.000 0.497 120 C N 7.625 126.971 119.300 0.077 0.000 2.322 120 C HA 0.592 5.049 4.460 -0.004 0.000 0.324 120 C C -0.260 174.739 174.990 0.015 0.000 1.249 120 C CA -0.710 58.357 59.018 0.081 0.000 1.453 120 C CB -0.710 27.061 27.740 0.051 0.000 2.145 120 C HN 0.894 nan 8.230 nan 0.000 0.466 121 L N 6.105 127.340 121.223 0.020 0.000 2.416 121 L HA 0.475 4.813 4.340 -0.004 0.000 0.272 121 L C -0.180 176.800 176.870 0.183 0.000 1.161 121 L CA -0.069 54.807 54.840 0.060 0.000 0.845 121 L CB 0.753 42.824 42.059 0.021 0.000 1.119 121 L HN 0.370 nan 8.230 nan 0.000 0.464 122 V N 2.679 122.693 119.914 0.167 0.000 2.443 122 V HA 0.771 4.889 4.120 -0.004 0.000 0.293 122 V C -0.094 176.196 176.094 0.327 0.000 1.021 122 V CA -0.438 61.997 62.300 0.225 0.000 0.848 122 V CB 1.452 33.230 31.823 -0.075 0.000 0.998 122 V HN 0.881 nan 8.190 nan 0.000 0.424 123 A N 2.854 125.870 122.820 0.328 0.000 2.455 123 A HA 0.711 5.028 4.320 -0.004 0.000 0.300 123 A C -1.178 176.456 177.584 0.083 0.000 1.040 123 A CA -0.672 51.449 52.037 0.140 0.000 0.697 123 A CB 1.096 20.017 19.000 -0.131 0.000 1.265 123 A HN 0.932 nan 8.150 nan 0.000 0.407 124 H N 1.807 120.899 119.070 0.038 0.000 2.819 124 H HA 0.274 4.827 4.556 -0.004 0.000 0.303 124 H C 1.041 176.358 175.328 -0.019 0.000 1.058 124 H CA 1.873 57.938 56.048 0.029 0.000 1.471 124 H CB 0.076 29.865 29.762 0.045 0.000 1.480 124 H HN 0.854 nan 8.280 nan 0.000 0.517 125 N N 2.513 121.047 118.700 -0.276 0.000 2.741 125 N HA -0.219 4.518 4.740 -0.004 0.000 0.250 125 N C 1.219 176.647 175.510 -0.136 0.000 1.115 125 N CA 0.296 53.251 53.050 -0.158 0.000 0.724 125 N CB -0.787 37.654 38.487 -0.077 0.000 1.090 125 N HN 0.902 nan 8.380 nan 0.000 0.558 126 G N 0.365 108.988 108.800 -0.295 0.000 2.440 126 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.218 126 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.218 126 G C 1.038 175.617 174.900 -0.535 0.000 1.154 126 G CA 1.444 46.039 45.100 -0.842 0.000 0.767 126 G HN 0.460 nan 8.290 nan 0.000 0.552 127 D N -0.030 120.327 120.400 -0.072 0.000 2.219 127 D HA 0.006 4.643 4.640 -0.004 0.000 0.205 127 D C 2.569 178.916 176.300 0.078 0.000 0.970 127 D CA 0.589 54.677 54.000 0.148 0.000 0.851 127 D CB -0.028 40.869 40.800 0.162 0.000 0.943 127 D HN 0.308 nan 8.370 nan 0.000 0.488 128 R N -1.797 118.728 120.500 0.042 0.000 2.307 128 R HA 0.106 4.444 4.340 -0.004 0.000 0.200 128 R C 1.027 177.394 176.300 0.113 0.000 0.893 128 R CA 0.088 56.228 56.100 0.067 0.000 1.042 128 R CB 0.720 31.060 30.300 0.066 0.000 1.059 128 R HN 0.219 nan 8.270 nan 0.000 0.530 129 Y N 0.304 120.579 120.300 -0.043 0.000 3.183 129 Y HA 0.120 4.667 4.550 -0.004 0.000 0.200 129 Y C 1.484 177.369 175.900 -0.025 0.000 0.912 129 Y CA 0.331 58.418 58.100 -0.021 0.000 1.642 129 Y CB 0.332 38.784 38.460 -0.014 0.000 1.447 129 Y HN -0.222 nan 8.280 nan 0.000 0.421 130 D N 0.527 120.979 120.400 0.087 0.000 2.092 130 D HA -0.179 4.459 4.640 -0.004 0.000 0.193 130 D C 2.147 178.509 176.300 0.102 0.000 0.994 130 D CA 2.057 56.080 54.000 0.039 0.000 0.828 130 D CB -0.592 40.169 40.800 -0.066 0.000 0.963 130 D HN 0.393 nan 8.370 nan 0.000 0.450 131 F N 0.538 120.596 119.950 0.180 0.000 2.075 131 F HA -0.080 4.445 4.527 -0.003 0.000 0.297 131 F C -0.349 175.477 175.800 0.042 0.000 1.113 131 F CA 0.333 58.478 58.000 0.241 0.000 1.218 131 F CB -1.562 37.562 39.000 0.206 0.000 0.984 131 F HN 0.062 nan 8.300 nan 0.000 0.472 132 P HA -0.190 nan 4.420 nan 0.000 0.216 132 P C 1.929 179.164 177.300 -0.108 0.000 1.150 132 P CA 1.324 64.397 63.100 -0.044 0.000 0.837 132 P CB -0.016 31.651 31.700 -0.056 0.000 0.786 133 L N -1.212 119.925 121.223 -0.143 0.000 2.027 133 L HA -0.146 4.191 4.340 -0.004 0.000 0.206 133 L C 2.183 178.966 176.870 -0.145 0.000 1.074 133 L CA 1.376 56.088 54.840 -0.212 0.000 0.745 133 L CB -0.791 41.075 42.059 -0.323 0.000 0.898 133 L HN -0.014 nan 8.230 nan 0.000 0.433 134 L N -0.004 121.229 121.223 0.017 0.000 2.083 134 L HA -0.256 4.082 4.340 -0.004 0.000 0.209 134 L C 2.446 179.362 176.870 0.077 0.000 1.083 134 L CA 1.745 56.639 54.840 0.090 0.000 0.752 134 L CB -0.684 41.554 42.059 0.298 0.000 0.899 134 L HN 0.278 nan 8.230 nan 0.000 0.433 135 Q N -1.141 118.737 119.800 0.130 0.000 2.084 135 Q HA -0.173 4.164 4.340 -0.004 0.000 0.202 135 Q C 2.089 178.017 176.000 -0.120 0.000 0.978 135 Q CA 2.474 58.295 55.803 0.030 0.000 0.844 135 Q CB -0.393 28.270 28.738 -0.125 0.000 0.898 135 Q HN 0.518 nan 8.270 nan 0.000 0.426 136 T N 0.837 115.250 114.554 -0.234 0.000 2.708 136 T HA -0.126 4.222 4.350 -0.004 0.000 0.266 136 T C 1.369 175.854 174.700 -0.359 0.000 1.037 136 T CA 1.377 63.252 62.100 -0.376 0.000 1.146 136 T CB -0.163 68.308 68.868 -0.661 0.000 0.865 136 T HN 0.331 nan 8.240 nan 0.000 0.435 137 E N 1.044 120.982 120.200 -0.436 0.000 2.077 137 E HA -0.017 4.331 4.350 -0.004 0.000 0.193 137 E C 2.289 178.596 176.600 -0.488 0.000 0.989 137 E CA 0.802 56.788 56.400 -0.691 0.000 0.800 137 E CB -0.356 28.461 29.700 -1.471 0.000 0.746 137 E HN 0.472 nan 8.360 nan 0.000 0.452 138 L N 0.338 121.409 121.223 -0.254 0.000 2.217 138 L HA -0.047 4.291 4.340 -0.004 0.000 0.211 138 L C 2.385 179.251 176.870 -0.007 0.000 1.107 138 L CA 0.708 55.550 54.840 0.003 0.000 0.783 138 L CB -0.354 41.770 42.059 0.107 0.000 0.919 138 L HN 0.027 nan 8.230 nan 0.000 0.442 139 A N -0.100 122.679 122.820 -0.068 0.000 2.119 139 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 139 A C 2.286 179.842 177.584 -0.047 0.000 1.153 139 A CA 0.786 52.788 52.037 -0.058 0.000 0.692 139 A CB -0.314 18.630 19.000 -0.093 0.000 0.799 139 A HN 0.310 nan 8.150 nan 0.000 0.458 140 R N -0.736 119.728 120.500 -0.060 0.000 2.276 140 R HA 0.191 4.529 4.340 -0.004 0.000 0.203 140 R C -0.200 176.110 176.300 0.017 0.000 1.017 140 R CA 0.057 56.140 56.100 -0.028 0.000 1.010 140 R CB -0.200 30.074 30.300 -0.042 0.000 0.900 140 R HN 0.420 nan 8.270 nan 0.000 0.469 141 L N 0.223 121.468 121.223 0.037 0.000 2.399 141 L HA 0.134 4.471 4.340 -0.004 0.000 0.266 141 L C 1.628 178.524 176.870 0.043 0.000 1.114 141 L CA -0.315 54.565 54.840 0.065 0.000 0.804 141 L CB 1.609 43.734 42.059 0.110 0.000 1.146 141 L HN 0.042 nan 8.230 nan 0.000 0.451 142 S N -1.067 114.657 115.700 0.040 0.000 2.406 142 S HA -0.048 4.420 4.470 -0.004 0.000 0.224 142 S C 0.957 175.574 174.600 0.028 0.000 1.030 142 S CA 0.333 58.550 58.200 0.028 0.000 0.958 142 S CB -0.539 62.676 63.200 0.025 0.000 0.811 142 S HN 0.801 nan 8.310 nan 0.000 0.489 143 T N 1.578 116.153 114.554 0.035 0.000 2.926 143 T HA 0.457 4.805 4.350 -0.004 0.000 0.307 143 T C -2.767 171.953 174.700 0.034 0.000 1.059 143 T CA -1.556 60.562 62.100 0.031 0.000 1.122 143 T CB -0.245 68.643 68.868 0.033 0.000 0.972 143 T HN 0.052 nan 8.240 nan 0.000 0.545 144 P HA 0.139 nan 4.420 nan 0.000 0.265 144 P C -0.042 177.280 177.300 0.037 0.000 1.187 144 P CA -0.144 62.972 63.100 0.026 0.000 0.766 144 P CB 0.310 32.020 31.700 0.018 0.000 0.820 145 S N 4.060 119.786 115.700 0.043 0.000 2.525 145 S HA 0.077 4.545 4.470 -0.004 0.000 0.285 145 S C -0.995 173.631 174.600 0.042 0.000 1.283 145 S CA -1.049 57.187 58.200 0.060 0.000 1.072 145 S CB -0.192 63.057 63.200 0.082 0.000 0.867 145 S HN 0.314 nan 8.310 nan 0.000 0.492 146 P HA -0.050 nan 4.420 nan 0.000 0.222 146 P C 0.651 177.942 177.300 -0.015 0.000 1.147 146 P CA 0.889 63.999 63.100 0.017 0.000 0.790 146 P CB 0.022 31.736 31.700 0.023 0.000 0.780 147 L N 0.606 121.804 121.223 -0.042 0.000 2.715 147 L HA 0.011 4.349 4.340 -0.004 0.000 0.238 147 L C 1.594 178.441 176.870 -0.038 0.000 1.212 147 L CA -0.273 54.489 54.840 -0.130 0.000 1.017 147 L CB -0.872 40.925 42.059 -0.437 0.000 1.269 147 L HN -0.042 nan 8.230 nan 0.000 0.452 148 D N 0.857 121.250 120.400 -0.013 0.000 2.380 148 D HA -0.258 4.380 4.640 -0.004 0.000 0.198 148 D C 1.664 177.928 176.300 -0.061 0.000 1.027 148 D CA 1.849 55.840 54.000 -0.016 0.000 0.880 148 D CB -0.642 40.150 40.800 -0.014 0.000 1.064 148 D HN 0.200 nan 8.370 nan 0.000 0.465 149 G N -0.495 108.259 108.800 -0.077 0.000 3.702 149 G HA2 0.347 4.305 3.960 -0.004 0.000 0.288 149 G HA3 0.347 4.305 3.960 -0.004 0.000 0.288 149 G C 0.072 174.868 174.900 -0.173 0.000 1.193 149 G CA 0.122 45.141 45.100 -0.136 0.000 0.952 149 G HN 0.645 nan 8.290 nan 0.000 0.544 150 T N -1.774 112.685 114.554 -0.158 0.000 2.909 150 T HA 0.704 5.051 4.350 -0.004 0.000 0.286 150 T C -0.264 174.311 174.700 -0.207 0.000 1.002 150 T CA -0.664 61.377 62.100 -0.098 0.000 1.074 150 T CB 1.599 70.410 68.868 -0.095 0.000 0.984 150 T HN -0.057 nan 8.240 nan 0.000 0.495 151 F N 0.791 120.731 119.950 -0.017 0.000 2.410 151 F HA 0.712 5.237 4.527 -0.004 0.000 0.324 151 F C 0.954 176.711 175.800 -0.072 0.000 1.093 151 F CA -0.736 57.251 58.000 -0.022 0.000 1.028 151 F CB 1.326 40.315 39.000 -0.020 0.000 1.309 151 F HN 1.115 nan 8.300 nan 0.000 0.499 152 C N -0.078 119.281 119.300 0.099 0.000 3.239 152 C HA 0.931 5.389 4.460 -0.004 0.000 0.317 152 C C -1.226 173.799 174.990 0.058 0.000 1.310 152 C CA -1.083 57.859 59.018 -0.128 0.000 1.371 152 C CB 1.057 28.374 27.740 -0.706 0.000 1.714 152 C HN 0.802 nan 8.230 nan 0.000 0.473 153 V N 1.126 121.199 119.914 0.264 0.000 3.077 153 V HA 0.516 4.634 4.120 -0.004 0.000 0.299 153 V C -1.697 174.753 176.094 0.594 0.000 1.276 153 V CA 0.108 62.666 62.300 0.431 0.000 0.993 153 V CB 1.975 34.029 31.823 0.384 0.000 1.076 153 V HN 1.098 nan 8.190 nan 0.000 0.434 154 D N 2.571 123.260 120.400 0.482 0.000 2.280 154 D HA 0.274 4.911 4.640 -0.004 0.000 0.243 154 D C 1.183 177.594 176.300 0.185 0.000 1.129 154 D CA 0.521 54.686 54.000 0.275 0.000 0.848 154 D CB 2.097 42.998 40.800 0.168 0.000 1.107 154 D HN 0.677 nan 8.370 nan 0.000 0.471 155 S N 3.484 119.269 115.700 0.142 0.000 2.447 155 S HA -0.103 4.365 4.470 -0.004 0.000 0.233 155 S C 2.115 176.710 174.600 -0.010 0.000 1.006 155 S CA 0.234 58.507 58.200 0.122 0.000 0.957 155 S CB -0.203 63.171 63.200 0.290 0.000 0.773 155 S HN 0.619 nan 8.310 nan 0.000 0.507 156 I N 2.232 122.708 120.570 -0.156 0.000 2.179 156 I HA -0.169 3.999 4.170 -0.004 0.000 0.242 156 I C 3.077 179.044 176.117 -0.250 0.000 1.088 156 I CA 1.311 62.470 61.300 -0.236 0.000 1.357 156 I CB -0.762 37.030 38.000 -0.345 0.000 1.051 156 I HN 0.426 nan 8.210 nan 0.000 0.409 157 A N 0.724 123.430 122.820 -0.190 0.000 1.972 157 A HA -0.105 4.212 4.320 -0.004 0.000 0.219 157 A C 2.522 179.710 177.584 -0.660 0.000 1.169 157 A CA 1.745 53.661 52.037 -0.201 0.000 0.635 157 A CB -0.650 18.421 19.000 0.119 0.000 0.810 157 A HN 0.450 nan 8.150 nan 0.000 0.446 158 A N -0.455 121.826 122.820 -0.899 0.000 1.873 158 A HA 0.030 4.348 4.320 -0.004 0.000 0.215 158 A C 2.022 179.173 177.584 -0.722 0.000 1.186 158 A CA 1.426 52.615 52.037 -1.413 0.000 0.616 158 A CB -0.465 18.135 19.000 -0.667 0.000 0.823 158 A HN 0.371 nan 8.150 nan 0.000 0.442 159 L N -0.333 120.704 121.223 -0.311 0.000 2.141 159 L HA -0.077 4.261 4.340 -0.004 0.000 0.209 159 L C 2.156 178.969 176.870 -0.096 0.000 1.094 159 L CA 1.694 56.485 54.840 -0.081 0.000 0.763 159 L CB -1.018 41.094 42.059 0.087 0.000 0.908 159 L HN 0.453 nan 8.230 nan 0.000 0.437 160 K N -0.624 119.622 120.400 -0.256 0.000 2.362 160 K HA -0.046 4.271 4.320 -0.004 0.000 0.200 160 K C 1.918 178.410 176.600 -0.179 0.000 1.046 160 K CA 0.948 57.073 56.287 -0.270 0.000 0.952 160 K CB 0.154 32.406 32.500 -0.413 0.000 0.753 160 K HN 0.250 nan 8.250 nan 0.000 0.466 161 A N 0.412 123.066 122.820 -0.276 0.000 2.014 161 A HA 0.096 4.414 4.320 -0.004 0.000 0.210 161 A C 1.866 179.387 177.584 -0.105 0.000 1.188 161 A CA 0.265 52.183 52.037 -0.199 0.000 0.731 161 A CB -0.045 18.741 19.000 -0.358 0.000 0.858 161 A HN 0.070 nan 8.150 nan 0.000 0.464 162 L N -0.759 120.395 121.223 -0.115 0.000 2.049 162 L HA -0.093 4.245 4.340 -0.004 0.000 0.203 162 L C 2.602 179.546 176.870 0.124 0.000 1.074 162 L CA 1.662 56.514 54.840 0.020 0.000 0.749 162 L CB -0.556 41.550 42.059 0.078 0.000 0.907 162 L HN 0.541 nan 8.230 nan 0.000 0.439 163 E N 0.687 120.994 120.200 0.179 0.000 2.077 163 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 163 E C 0.803 177.485 176.600 0.137 0.000 0.989 163 E CA 0.982 57.509 56.400 0.212 0.000 0.800 163 E CB 0.162 29.980 29.700 0.197 0.000 0.746 163 E HN 0.511 nan 8.360 nan 0.000 0.452 164 Q N 0.456 120.309 119.800 0.088 0.000 3.091 164 Q HA 0.423 4.761 4.340 -0.004 0.000 0.301 164 Q C -0.744 175.291 176.000 0.057 0.000 1.337 164 Q CA -0.477 55.367 55.803 0.067 0.000 1.083 164 Q CB 1.325 30.092 28.738 0.049 0.000 1.477 164 Q HN 0.158 nan 8.270 nan 0.000 0.537 176 S N 0.931 116.506 115.700 -0.208 0.000 2.505 176 S HA 0.273 4.740 4.470 -0.004 0.000 0.276 176 S C -0.042 174.408 174.600 -0.251 0.000 1.274 176 S CA -0.186 57.938 58.200 -0.128 0.000 1.053 176 S CB 0.093 63.247 63.200 -0.077 0.000 0.919 176 S HN 0.233 nan 8.310 nan 0.000 0.490 177 Y N 3.101 123.420 120.300 0.031 0.000 2.658 177 Y HA 0.218 4.766 4.550 -0.004 0.000 0.276 177 Y C 1.363 177.369 175.900 0.177 0.000 1.167 177 Y CA -0.426 57.715 58.100 0.069 0.000 1.230 177 Y CB 0.060 38.539 38.460 0.032 0.000 1.144 177 Y HN 0.730 nan 8.280 nan 0.000 0.529 178 S N -0.677 115.147 115.700 0.207 0.000 2.579 178 S HA -0.017 4.450 4.470 -0.004 0.000 0.275 178 S C 1.289 175.951 174.600 0.104 0.000 1.345 178 S CA -0.598 57.722 58.200 0.199 0.000 1.031 178 S CB 1.058 64.310 63.200 0.085 0.000 0.892 178 S HN 0.424 nan 8.310 nan 0.000 0.529 179 L N 3.203 124.376 121.223 -0.085 0.000 2.013 179 L HA 0.055 4.393 4.340 -0.004 0.000 0.212 179 L C 2.463 179.237 176.870 -0.161 0.000 1.073 179 L CA 2.586 57.192 54.840 -0.390 0.000 0.753 179 L CB -1.457 40.345 42.059 -0.429 0.000 0.890 179 L HN 1.009 nan 8.230 nan 0.000 0.432 180 G N -2.107 106.625 108.800 -0.113 0.000 2.418 180 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 180 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 180 G C 1.586 176.485 174.900 -0.001 0.000 1.158 180 G CA 0.895 45.954 45.100 -0.069 0.000 0.771 180 G HN 0.484 nan 8.290 nan 0.000 0.545 181 S N 0.421 116.107 115.700 -0.024 0.000 2.383 181 S HA 0.010 4.478 4.470 -0.004 0.000 0.227 181 S C 2.255 176.811 174.600 -0.073 0.000 1.026 181 S CA 0.713 58.883 58.200 -0.049 0.000 0.981 181 S CB -0.148 63.006 63.200 -0.077 0.000 0.818 181 S HN 0.386 nan 8.310 nan 0.000 0.472 182 I N -0.020 120.513 120.570 -0.062 0.000 2.202 182 I HA -0.180 3.988 4.170 -0.004 0.000 0.242 182 I C 2.230 178.293 176.117 -0.090 0.000 1.091 182 I CA 1.316 62.557 61.300 -0.099 0.000 1.368 182 I CB -0.372 37.607 38.000 -0.035 0.000 1.058 182 I HN 0.253 nan 8.210 nan 0.000 0.410 183 Y N 1.956 122.191 120.300 -0.108 0.000 2.128 183 Y HA -0.344 4.204 4.550 -0.003 0.000 0.284 183 Y C 2.939 178.851 175.900 0.019 0.000 1.154 183 Y CA 2.407 60.501 58.100 -0.010 0.000 1.149 183 Y CB -0.362 38.112 38.460 0.023 0.000 0.976 183 Y HN 0.294 nan 8.280 nan 0.000 0.505 184 T N -1.925 112.741 114.554 0.186 0.000 2.867 184 T HA -0.115 4.233 4.350 -0.004 0.000 0.268 184 T C 1.937 176.656 174.700 0.033 0.000 1.057 184 T CA 1.194 63.370 62.100 0.127 0.000 1.136 184 T CB -0.341 68.572 68.868 0.074 0.000 0.874 184 T HN 0.312 nan 8.240 nan 0.000 0.466 185 R N 0.408 120.869 120.500 -0.064 0.000 2.090 185 R HA 0.195 4.533 4.340 -0.004 0.000 0.228 185 R C 2.493 178.744 176.300 -0.081 0.000 1.110 185 R CA 1.042 57.086 56.100 -0.094 0.000 0.973 185 R CB -0.411 29.783 30.300 -0.178 0.000 0.869 185 R HN 0.415 nan 8.270 nan 0.000 0.440 186 L N -1.361 119.648 121.223 -0.357 0.000 2.095 186 L HA -0.093 4.245 4.340 -0.004 0.000 0.204 186 L C 1.295 177.752 176.870 -0.687 0.000 1.080 186 L CA 1.305 55.699 54.840 -0.744 0.000 0.759 186 L CB -0.078 41.185 42.059 -1.328 0.000 0.914 186 L HN 0.228 nan 8.230 nan 0.000 0.439 187 Y N -3.717 116.471 120.300 -0.187 0.000 2.453 187 Y HA 0.032 4.579 4.550 -0.004 0.000 0.247 187 Y C -0.001 175.929 175.900 0.051 0.000 1.124 187 Y CA -0.784 57.182 58.100 -0.223 0.000 1.243 187 Y CB 0.634 38.787 38.460 -0.512 0.000 1.213 187 Y HN 0.033 nan 8.280 nan 0.000 0.523 188 W N 1.448 122.728 121.300 -0.032 0.000 4.551 188 W HA -0.234 4.424 4.660 -0.003 0.000 0.343 188 W C -0.502 176.043 176.519 0.043 0.000 1.269 188 W CA -0.070 57.275 57.345 -0.001 0.000 0.799 188 W CB -2.437 27.023 29.460 -0.001 0.000 2.352 188 W HN 0.202 nan 8.180 nan 0.000 1.462 189 Q N -0.771 119.199 119.800 0.283 0.000 2.421 189 Q HA 0.762 5.099 4.340 -0.004 0.000 0.280 189 Q C 0.020 176.209 176.000 0.316 0.000 1.085 189 Q CA -0.536 55.419 55.803 0.254 0.000 0.807 189 Q CB 2.340 31.228 28.738 0.250 0.000 1.405 189 Q HN 0.044 nan 8.270 nan 0.000 0.419 190 A N 2.347 125.281 122.820 0.190 0.000 2.425 190 A HA 0.502 4.819 4.320 -0.004 0.000 0.249 190 A C -2.243 175.351 177.584 0.017 0.000 1.084 190 A CA -0.877 51.224 52.037 0.106 0.000 0.781 190 A CB -0.382 18.636 19.000 0.029 0.000 1.019 190 A HN 0.350 nan 8.150 nan 0.000 0.490 191 P HA 0.250 nan 4.420 nan 0.000 0.270 191 P C 0.148 177.258 177.300 -0.316 0.000 1.223 191 P CA 0.039 62.733 63.100 -0.677 0.000 0.785 191 P CB 0.516 31.781 31.700 -0.725 0.000 0.923 192 T N -2.672 111.709 114.554 -0.289 0.000 2.925 192 T HA 0.333 4.681 4.350 -0.004 0.000 0.285 192 T C -0.300 174.307 174.700 -0.156 0.000 1.021 192 T CA -0.723 61.282 62.100 -0.159 0.000 1.042 192 T CB 0.381 69.188 68.868 -0.101 0.000 1.037 192 T HN 0.482 nan 8.240 nan 0.000 0.481 193 D N 0.656 120.994 120.400 -0.102 0.000 2.689 193 D HA -0.135 4.502 4.640 -0.004 0.000 0.237 193 D C -0.310 175.924 176.300 -0.109 0.000 1.148 193 D CA 0.669 54.620 54.000 -0.080 0.000 0.656 193 D CB -1.607 39.154 40.800 -0.065 0.000 1.050 193 D HN 0.607 nan 8.370 nan 0.000 0.426 194 S N -0.194 115.424 115.700 -0.137 0.000 2.560 194 S HA 0.011 4.479 4.470 -0.004 0.000 0.284 194 S C 0.976 175.490 174.600 -0.143 0.000 1.327 194 S CA -0.074 57.978 58.200 -0.247 0.000 1.055 194 S CB 0.551 63.586 63.200 -0.275 0.000 0.868 194 S HN 0.346 nan 8.310 nan 0.000 0.506 195 H N -1.020 118.017 119.070 -0.055 0.000 2.862 195 H HA -0.141 4.413 4.556 -0.002 0.000 0.290 195 H C 0.401 175.716 175.328 -0.022 0.000 1.211 195 H CA 1.139 57.164 56.048 -0.037 0.000 1.140 195 H CB -2.610 27.129 29.762 -0.037 0.000 1.341 195 H HN 0.742 nan 8.280 nan 0.000 0.392 196 T N -3.968 110.602 114.554 0.026 0.000 2.856 196 T HA 0.778 5.126 4.350 -0.004 0.000 0.283 196 T C 1.342 176.049 174.700 0.011 0.000 1.008 196 T CA -0.288 61.826 62.100 0.023 0.000 0.997 196 T CB 2.526 71.396 68.868 0.004 0.000 0.992 196 T HN 0.214 nan 8.240 nan 0.000 0.454 197 A N 1.296 124.134 122.820 0.030 0.000 1.883 197 A HA -0.081 4.236 4.320 -0.004 0.000 0.217 197 A C 2.179 179.776 177.584 0.022 0.000 1.186 197 A CA 1.872 53.931 52.037 0.037 0.000 0.624 197 A CB -0.963 18.067 19.000 0.049 0.000 0.822 197 A HN 1.009 nan 8.150 nan 0.000 0.444 198 E N -0.777 119.429 120.200 0.009 0.000 2.072 198 E HA -0.072 4.276 4.350 -0.004 0.000 0.190 198 E C 2.096 178.686 176.600 -0.017 0.000 0.982 198 E CA 0.813 57.215 56.400 0.003 0.000 0.803 198 E CB -0.367 29.332 29.700 -0.001 0.000 0.755 198 E HN 0.523 nan 8.360 nan 0.000 0.453 199 G N 0.915 109.694 108.800 -0.035 0.000 2.418 199 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.217 199 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.217 199 G C 1.164 176.003 174.900 -0.101 0.000 1.158 199 G CA 1.077 46.134 45.100 -0.072 0.000 0.771 199 G HN 0.234 nan 8.290 nan 0.000 0.545 200 D N -0.012 120.335 120.400 -0.088 0.000 2.183 200 D HA -0.037 4.600 4.640 -0.004 0.000 0.203 200 D C 2.699 178.971 176.300 -0.046 0.000 0.969 200 D CA 0.292 54.231 54.000 -0.101 0.000 0.842 200 D CB -0.267 40.482 40.800 -0.084 0.000 0.957 200 D HN 0.186 nan 8.370 nan 0.000 0.484 201 V N 0.885 120.799 119.914 -0.001 0.000 2.358 201 V HA -0.190 3.927 4.120 -0.004 0.000 0.246 201 V C 2.537 178.616 176.094 -0.025 0.000 1.047 201 V CA 1.128 63.455 62.300 0.044 0.000 1.035 201 V CB -0.321 31.554 31.823 0.086 0.000 0.658 201 V HN 0.198 nan 8.190 nan 0.000 0.452 202 L N -0.662 120.532 121.223 -0.048 0.000 2.093 202 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 202 L C 2.583 179.407 176.870 -0.077 0.000 1.085 202 L CA 1.816 56.612 54.840 -0.074 0.000 0.755 202 L CB -0.914 41.110 42.059 -0.059 0.000 0.904 202 L HN 0.343 nan 8.230 nan 0.000 0.435 203 T N 0.256 114.752 114.554 -0.097 0.000 2.746 203 T HA -0.191 4.157 4.350 -0.004 0.000 0.267 203 T C 1.818 176.526 174.700 0.013 0.000 1.039 203 T CA 1.333 63.375 62.100 -0.097 0.000 1.142 203 T CB -0.229 68.473 68.868 -0.277 0.000 0.866 203 T HN 0.122 nan 8.240 nan 0.000 0.444 204 L N 1.248 122.451 121.223 -0.033 0.000 2.046 204 L HA 0.065 4.403 4.340 -0.004 0.000 0.208 204 L C 2.164 178.990 176.870 -0.074 0.000 1.077 204 L CA 1.429 56.276 54.840 0.011 0.000 0.747 204 L CB -0.928 41.191 42.059 0.100 0.000 0.896 204 L HN 0.194 nan 8.230 nan 0.000 0.432 205 L N -0.904 120.140 121.223 -0.299 0.000 2.012 205 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 205 L C 2.455 179.203 176.870 -0.203 0.000 1.073 205 L CA 2.213 56.699 54.840 -0.590 0.000 0.748 205 L CB -0.967 40.744 42.059 -0.581 0.000 0.891 205 L HN 0.313 nan 8.230 nan 0.000 0.431 206 S N -0.164 115.509 115.700 -0.045 0.000 2.370 206 S HA -0.172 4.295 4.470 -0.004 0.000 0.226 206 S C 1.965 176.703 174.600 0.231 0.000 1.033 206 S CA 1.916 60.156 58.200 0.066 0.000 1.011 206 S CB -0.551 62.710 63.200 0.101 0.000 0.852 206 S HN 0.520 nan 8.310 nan 0.000 0.457 207 I N 0.859 121.575 120.570 0.243 0.000 2.226 207 I HA -0.197 3.971 4.170 -0.004 0.000 0.245 207 I C 2.006 178.272 176.117 0.248 0.000 1.100 207 I CA 0.803 62.241 61.300 0.231 0.000 1.374 207 I CB -0.379 37.715 38.000 0.157 0.000 1.057 207 I HN 0.340 nan 8.210 nan 0.000 0.413 208 C N 0.120 119.540 119.300 0.200 0.000 2.472 208 C HA -0.065 4.393 4.460 -0.004 0.000 0.278 208 C C 2.458 177.584 174.990 0.227 0.000 1.447 208 C CA 0.365 59.534 59.018 0.251 0.000 1.773 208 C CB -1.238 26.714 27.740 0.354 0.000 1.793 208 C HN 0.509 nan 8.230 nan 0.000 0.544 209 Q N -1.321 118.592 119.800 0.189 0.000 2.403 209 Q HA -0.093 4.245 4.340 -0.004 0.000 0.203 209 Q C 1.723 177.859 176.000 0.226 0.000 0.932 209 Q CA 0.340 56.244 55.803 0.168 0.000 0.945 209 Q CB -0.004 28.799 28.738 0.108 0.000 1.045 209 Q HN 0.836 nan 8.270 nan 0.000 0.511 210 W N 1.919 123.268 121.300 0.082 0.000 2.354 210 W HA -0.123 4.535 4.660 -0.003 0.000 0.315 210 W C 0.206 176.737 176.519 0.019 0.000 1.206 210 W CA 1.248 58.614 57.345 0.035 0.000 1.290 210 W CB 0.423 29.864 29.460 -0.030 0.000 1.152 210 W HN -0.298 nan 8.180 nan 0.000 0.489 211 K N 0.206 120.549 120.400 -0.094 0.000 2.842 211 K HA 0.137 4.455 4.320 -0.004 0.000 0.176 211 K C -2.059 174.520 176.600 -0.035 0.000 1.080 211 K CA -1.271 54.866 56.287 -0.250 0.000 0.954 211 K CB 1.813 34.007 32.500 -0.510 0.000 1.203 211 K HN -0.063 nan 8.250 nan 0.000 0.611 212 P HA -0.239 nan 4.420 nan 0.000 0.219 212 P C 1.272 178.614 177.300 0.070 0.000 1.150 212 P CA 1.209 64.361 63.100 0.087 0.000 0.814 212 P CB 0.362 32.119 31.700 0.094 0.000 0.787 213 Q N 0.824 120.640 119.800 0.027 0.000 2.084 213 Q HA -0.094 4.244 4.340 -0.004 0.000 0.202 213 Q C 2.012 178.036 176.000 0.040 0.000 0.978 213 Q CA 2.242 58.061 55.803 0.027 0.000 0.844 213 Q CB -1.605 27.134 28.738 0.001 0.000 0.898 213 Q HN 0.190 nan 8.270 nan 0.000 0.426 214 A N 1.411 124.244 122.820 0.021 0.000 2.067 214 A HA 0.058 4.375 4.320 -0.004 0.000 0.217 214 A C 2.130 179.785 177.584 0.119 0.000 1.156 214 A CA 0.640 52.706 52.037 0.048 0.000 0.683 214 A CB -0.410 18.582 19.000 -0.013 0.000 0.808 214 A HN 0.368 nan 8.150 nan 0.000 0.455 215 L N -0.342 120.951 121.223 0.118 0.000 2.027 215 L HA -0.063 4.275 4.340 -0.004 0.000 0.206 215 L C 2.246 179.260 176.870 0.240 0.000 1.074 215 L CA 1.711 56.661 54.840 0.182 0.000 0.745 215 L CB -0.764 41.404 42.059 0.183 0.000 0.898 215 L HN 0.421 nan 8.230 nan 0.000 0.433 216 L N -0.366 120.959 121.223 0.170 0.000 2.056 216 L HA -0.255 4.083 4.340 -0.004 0.000 0.207 216 L C 2.719 179.668 176.870 0.131 0.000 1.078 216 L CA 1.318 56.240 54.840 0.136 0.000 0.749 216 L CB -0.432 41.677 42.059 0.084 0.000 0.901 216 L HN 0.410 nan 8.230 nan 0.000 0.433 217 Q N -0.711 119.170 119.800 0.134 0.000 2.084 217 Q HA -0.281 4.057 4.340 -0.004 0.000 0.202 217 Q C 2.153 178.250 176.000 0.162 0.000 0.978 217 Q CA 2.109 57.980 55.803 0.113 0.000 0.844 217 Q CB -0.259 28.541 28.738 0.103 0.000 0.898 217 Q HN 0.551 nan 8.270 nan 0.000 0.426 218 W N -0.220 121.129 121.300 0.082 0.000 2.388 218 W HA -0.157 4.500 4.660 -0.004 0.000 0.294 218 W C 1.786 178.412 176.519 0.179 0.000 1.212 218 W CA 1.239 58.684 57.345 0.165 0.000 1.271 218 W CB -0.110 29.429 29.460 0.132 0.000 1.126 218 W HN -0.059 nan 8.180 nan 0.000 0.535 219 V N 0.997 121.110 119.914 0.331 0.000 2.343 219 V HA -0.325 3.793 4.120 -0.004 0.000 0.247 219 V C 1.995 178.035 176.094 -0.090 0.000 1.051 219 V CA 2.387 64.775 62.300 0.146 0.000 1.036 219 V CB -0.901 31.032 31.823 0.184 0.000 0.654 219 V HN 0.077 nan 8.190 nan 0.000 0.451 220 D N -0.158 120.189 120.400 -0.088 0.000 2.149 220 D HA -0.167 4.471 4.640 -0.004 0.000 0.198 220 D C 2.185 178.299 176.300 -0.310 0.000 0.990 220 D CA 1.319 55.207 54.000 -0.187 0.000 0.839 220 D CB -0.107 40.633 40.800 -0.100 0.000 0.948 220 D HN 0.593 nan 8.370 nan 0.000 0.460 221 E N -0.812 119.183 120.200 -0.342 0.000 2.170 221 E HA -0.066 4.282 4.350 -0.004 0.000 0.191 221 E C 1.190 177.341 176.600 -0.749 0.000 0.981 221 E CA 0.644 56.722 56.400 -0.537 0.000 0.830 221 E CB 0.084 29.422 29.700 -0.603 0.000 0.775 221 E HN 0.449 nan 8.360 nan 0.000 0.470 222 H N -0.699 118.020 119.070 -0.585 0.000 2.827 222 H HA 0.353 4.907 4.556 -0.003 0.000 0.269 222 H C -0.054 175.048 175.328 -0.377 0.000 1.031 222 H CA 0.033 55.704 56.048 -0.628 0.000 1.202 222 H CB 0.821 29.814 29.762 -1.281 0.000 1.511 222 H HN 0.010 nan 8.280 nan 0.000 0.517 223 A N 2.156 124.852 122.820 -0.208 0.000 2.520 223 A HA 0.268 4.586 4.320 -0.004 0.000 0.245 223 A C 0.492 178.110 177.584 0.057 0.000 1.072 223 A CA -0.195 51.808 52.037 -0.056 0.000 0.761 223 A CB -0.127 18.797 19.000 -0.126 0.000 1.004 223 A HN 0.595 nan 8.150 nan 0.000 0.499 224 R N 2.131 122.725 120.500 0.156 0.000 2.778 224 R HA 0.690 5.028 4.340 -0.004 0.000 0.277 224 R C -3.194 173.209 176.300 0.172 0.000 0.977 224 R CA -2.162 54.035 56.100 0.162 0.000 0.950 224 R CB 0.755 31.085 30.300 0.050 0.000 1.165 224 R HN 0.309 nan 8.270 nan 0.000 0.474 225 P HA -0.042 nan 4.420 nan 0.000 0.265 225 P C -0.410 176.798 177.300 -0.153 0.000 1.193 225 P CA -0.130 62.792 63.100 -0.296 0.000 0.765 225 P CB 0.244 31.768 31.700 -0.293 0.000 0.823 226 F N 3.025 122.799 119.950 -0.294 0.000 2.293 226 F HA -0.185 4.339 4.527 -0.004 0.000 0.300 226 F C 2.030 177.730 175.800 -0.168 0.000 1.086 226 F CA 1.843 59.696 58.000 -0.244 0.000 1.375 226 F CB -0.334 38.518 39.000 -0.246 0.000 1.045 226 F HN 0.267 nan 8.300 nan 0.000 0.516 227 S N -1.341 114.293 115.700 -0.111 0.000 2.469 227 S HA -0.194 4.274 4.470 -0.004 0.000 0.238 227 S C 1.872 176.362 174.600 -0.183 0.000 0.998 227 S CA 1.243 59.363 58.200 -0.133 0.000 0.957 227 S CB -1.458 61.692 63.200 -0.085 0.000 0.764 227 S HN 0.564 nan 8.310 nan 0.000 0.514 228 T N -0.733 113.704 114.554 -0.194 0.000 3.081 228 T HA 0.234 4.582 4.350 -0.004 0.000 0.255 228 T C 0.537 175.121 174.700 -0.194 0.000 1.113 228 T CA -0.153 61.854 62.100 -0.156 0.000 1.082 228 T CB -0.569 68.236 68.868 -0.105 0.000 0.939 228 T HN 0.173 nan 8.240 nan 0.000 0.506 229 V N 2.855 122.568 119.914 -0.335 0.000 2.479 229 V HA 0.162 4.280 4.120 -0.004 0.000 0.281 229 V C 0.482 176.410 176.094 -0.276 0.000 1.031 229 V CA -0.404 61.683 62.300 -0.354 0.000 1.038 229 V CB 0.058 31.474 31.823 -0.679 0.000 0.981 229 V HN 0.435 nan 8.190 nan 0.000 0.478 230 K N 6.599 126.901 120.400 -0.162 0.000 2.298 230 K HA 0.315 4.632 4.320 -0.004 0.000 0.280 230 K C -2.423 174.099 176.600 -0.130 0.000 1.032 230 K CA -1.430 54.782 56.287 -0.125 0.000 0.958 230 K CB 0.504 32.958 32.500 -0.076 0.000 0.978 230 K HN 0.404 nan 8.250 nan 0.000 0.472 231 P HA -0.030 nan 4.420 nan 0.000 0.269 231 P C 0.489 177.706 177.300 -0.139 0.000 1.209 231 P CA -0.037 62.965 63.100 -0.165 0.000 0.776 231 P CB 0.573 32.163 31.700 -0.183 0.000 0.876 232 M N 3.100 122.597 119.600 -0.171 0.000 2.108 232 M HA -0.136 4.342 4.480 -0.004 0.000 0.261 232 M C -0.125 176.206 176.300 0.052 0.000 1.066 232 M CA 2.038 57.298 55.300 -0.067 0.000 1.107 232 M CB -0.065 32.499 32.600 -0.061 0.000 1.356 232 M HN 0.462 nan 8.290 nan 0.000 0.406 233 Y N -3.206 117.056 120.300 -0.064 0.000 2.725 233 Y HA 0.627 5.175 4.550 -0.002 0.000 0.333 233 Y C -0.232 175.639 175.900 -0.048 0.000 1.242 233 Y CA -1.090 56.980 58.100 -0.049 0.000 1.059 233 Y CB 0.168 38.601 38.460 -0.045 0.000 1.306 233 Y HN 0.308 nan 8.280 nan 0.000 0.454 234 G N 0.000 108.897 108.800 0.161 0.000 5.446 234 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 234 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 234 G CA 0.000 45.142 45.100 0.070 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925