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 2o4g_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 3.959 3.960 -0.001 0.000 0.244 9 G C 0.000 174.879 174.900 -0.035 0.000 0.946 9 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 10 H N -1.063 117.948 119.070 -0.098 0.000 3.337 10 H HA 0.273 4.828 4.556 -0.001 0.000 0.223 10 H C 0.702 175.931 175.328 -0.165 0.000 1.033 10 H CA -0.516 55.459 56.048 -0.122 0.000 1.027 10 H CB -0.224 29.457 29.762 -0.135 0.000 1.113 10 H HN 0.311 nan 8.280 nan 0.000 0.709 11 M N 2.582 122.006 119.600 -0.293 0.000 2.364 11 M HA 0.104 4.583 4.480 -0.001 0.000 0.342 11 M C 0.563 176.753 176.300 -0.182 0.000 1.601 11 M CA 0.363 55.539 55.300 -0.207 0.000 1.156 11 M CB 1.010 33.468 32.600 -0.237 0.000 1.912 11 M HN 0.425 nan 8.290 nan 0.000 0.460 12 Q N 1.432 121.143 119.800 -0.149 0.000 2.212 12 Q HA 0.102 4.442 4.340 -0.001 0.000 0.199 12 Q C 0.070 175.863 176.000 -0.344 0.000 0.950 12 Q CA 0.955 56.616 55.803 -0.236 0.000 0.863 12 Q CB 0.343 29.014 28.738 -0.112 0.000 0.944 12 Q HN 0.611 nan 8.270 nan 0.000 0.465 13 T N 1.134 115.580 114.554 -0.181 0.000 2.848 13 T HA 0.532 4.881 4.350 -0.001 0.000 0.285 13 T C -0.445 174.185 174.700 -0.117 0.000 0.995 13 T CA -0.502 61.518 62.100 -0.134 0.000 0.970 13 T CB 1.506 70.341 68.868 -0.055 0.000 0.976 13 T HN -0.036 nan 8.240 nan 0.000 0.441 14 L N 3.992 125.132 121.223 -0.139 0.000 2.282 14 L HA 0.562 4.901 4.340 -0.001 0.000 0.288 14 L C -0.347 176.343 176.870 -0.300 0.000 1.033 14 L CA -0.777 53.902 54.840 -0.268 0.000 0.807 14 L CB 1.128 42.947 42.059 -0.399 0.000 1.209 14 L HN 0.546 nan 8.230 nan 0.000 0.423 15 I N 3.780 124.200 120.570 -0.250 0.000 2.371 15 I HA 0.229 4.398 4.170 -0.001 0.000 0.282 15 I C -0.447 175.598 176.117 -0.120 0.000 1.031 15 I CA -0.418 60.830 61.300 -0.087 0.000 1.180 15 I CB 0.594 38.627 38.000 0.056 0.000 1.336 15 I HN 0.366 nan 8.210 nan 0.000 0.467 16 F N 6.677 126.718 119.950 0.152 0.000 2.506 16 F HA 0.227 4.753 4.527 -0.001 0.000 0.371 16 F C 0.221 176.104 175.800 0.139 0.000 1.078 16 F CA -0.052 58.038 58.000 0.151 0.000 1.195 16 F CB 0.531 39.607 39.000 0.127 0.000 1.099 16 F HN 0.317 nan 8.300 nan 0.000 0.548 17 L N 4.160 125.565 121.223 0.304 0.000 2.410 17 L HA 0.593 4.932 4.340 -0.001 0.000 0.270 17 L C -1.703 175.292 176.870 0.208 0.000 0.983 17 L CA -0.381 54.594 54.840 0.226 0.000 0.822 17 L CB 1.727 43.931 42.059 0.241 0.000 1.285 17 L HN 0.628 nan 8.230 nan 0.000 0.409 18 D N 3.612 124.105 120.400 0.155 0.000 2.732 18 D HA 0.621 5.261 4.640 -0.001 0.000 0.229 18 D C -1.418 174.959 176.300 0.127 0.000 1.152 18 D CA -0.255 53.825 54.000 0.133 0.000 0.854 18 D CB 2.009 42.867 40.800 0.097 0.000 1.590 18 D HN 0.539 nan 8.370 nan 0.000 0.468 19 L N 2.039 123.351 121.223 0.149 0.000 2.342 19 L HA 0.567 4.906 4.340 -0.001 0.000 0.271 19 L C 0.039 176.999 176.870 0.151 0.000 1.008 19 L CA -1.011 53.929 54.840 0.167 0.000 0.818 19 L CB 1.784 43.983 42.059 0.232 0.000 1.296 19 L HN 0.331 nan 8.230 nan 0.000 0.427 20 E N 1.381 121.663 120.200 0.137 0.000 2.222 20 E HA 0.826 5.176 4.350 -0.001 0.000 0.267 20 E C -0.820 175.877 176.600 0.162 0.000 0.963 20 E CA -0.581 55.896 56.400 0.128 0.000 0.837 20 E CB 2.412 32.168 29.700 0.093 0.000 1.183 20 E HN 0.662 nan 8.360 nan 0.000 0.403 21 A N -0.188 122.727 122.820 0.159 0.000 2.593 21 A HA 0.470 4.790 4.320 -0.001 0.000 0.290 21 A C 0.658 178.320 177.584 0.130 0.000 1.126 21 A CA -0.038 52.111 52.037 0.187 0.000 0.695 21 A CB 0.785 19.980 19.000 0.325 0.000 1.290 21 A HN 0.576 nan 8.150 nan 0.000 0.414 22 T N -2.207 112.419 114.554 0.120 0.000 2.995 22 T HA 0.430 4.780 4.350 -0.001 0.000 0.269 22 T C 1.029 175.770 174.700 0.068 0.000 1.091 22 T CA 1.583 63.730 62.100 0.078 0.000 1.128 22 T CB -0.178 68.729 68.868 0.065 0.000 0.891 22 T HN 2.233 nan 8.240 nan 0.000 0.492 23 G N 0.179 109.042 108.800 0.105 0.000 2.393 23 G HA2 0.466 4.425 3.960 -0.001 0.000 0.264 23 G HA3 0.466 4.425 3.960 -0.001 0.000 0.264 23 G C -1.708 173.291 174.900 0.166 0.000 1.221 23 G CA -1.016 44.137 45.100 0.089 0.000 0.912 23 G HN 0.322 nan 8.290 nan 0.000 0.483 24 L N 1.245 122.545 121.223 0.128 0.000 2.421 24 L HA 0.328 4.668 4.340 -0.001 0.000 0.263 24 L C -1.305 175.669 176.870 0.175 0.000 1.122 24 L CA -1.703 53.248 54.840 0.186 0.000 0.804 24 L CB 1.802 43.919 42.059 0.096 0.000 1.150 24 L HN 0.298 nan 8.230 nan 0.000 0.457 25 P HA -0.206 nan 4.420 nan 0.000 0.216 25 P C 1.738 179.061 177.300 0.039 0.000 1.150 25 P CA 1.213 64.374 63.100 0.100 0.000 0.843 25 P CB 0.214 31.973 31.700 0.098 0.000 0.787 26 S N -0.200 115.520 115.700 0.034 0.000 2.387 26 S HA -0.191 4.279 4.470 -0.001 0.000 0.230 26 S C 1.942 176.512 174.600 -0.049 0.000 1.035 26 S CA 2.081 60.279 58.200 -0.004 0.000 1.014 26 S CB -1.055 62.149 63.200 0.008 0.000 0.836 26 S HN 0.305 nan 8.310 nan 0.000 0.466 27 S N 0.590 116.265 115.700 -0.043 0.000 2.603 27 S HA 0.202 4.671 4.470 -0.001 0.000 0.220 27 S C 0.395 174.893 174.600 -0.170 0.000 0.967 27 S CA -0.110 58.045 58.200 -0.075 0.000 0.920 27 S CB -0.499 62.684 63.200 -0.029 0.000 0.773 27 S HN 0.611 nan 8.310 nan 0.000 0.529 28 R N 0.516 120.856 120.500 -0.266 0.000 3.076 28 R HA -0.084 4.255 4.340 -0.001 0.000 0.261 28 R C -2.762 173.352 176.300 -0.311 0.000 0.930 28 R CA 0.511 56.197 56.100 -0.690 0.000 0.649 28 R CB -2.269 27.380 30.300 -1.085 0.000 1.350 28 R HN 0.472 nan 8.270 nan 0.000 0.453 29 P HA 0.137 nan 4.420 nan 0.000 0.275 29 P C -0.347 177.052 177.300 0.164 0.000 1.266 29 P CA 0.025 63.181 63.100 0.095 0.000 0.793 29 P CB 0.815 32.602 31.700 0.145 0.000 1.074 30 E N -0.845 119.431 120.200 0.126 0.000 2.288 30 E HA 0.365 4.714 4.350 -0.001 0.000 0.268 30 E C -0.849 175.830 176.600 0.130 0.000 0.885 30 E CA -1.241 55.230 56.400 0.118 0.000 0.767 30 E CB 2.142 31.905 29.700 0.104 0.000 1.220 30 E HN 0.074 nan 8.360 nan 0.000 0.427 31 V N 2.069 122.068 119.914 0.142 0.000 2.572 31 V HA 0.002 4.122 4.120 -0.001 0.000 0.291 31 V C 1.262 177.471 176.094 0.192 0.000 1.039 31 V CA 0.839 63.259 62.300 0.199 0.000 1.055 31 V CB 0.822 32.822 31.823 0.294 0.000 0.969 31 V HN 0.972 nan 8.190 nan 0.000 0.482 32 T N 0.543 115.187 114.554 0.150 0.000 2.985 32 T HA 0.308 4.657 4.350 -0.001 0.000 0.254 32 T C 0.267 175.019 174.700 0.086 0.000 1.021 32 T CA -0.047 62.119 62.100 0.109 0.000 0.957 32 T CB 0.356 69.276 68.868 0.086 0.000 1.047 32 T HN 0.634 nan 8.240 nan 0.000 0.511 33 E N 0.642 120.900 120.200 0.098 0.000 2.354 33 E HA 0.478 4.827 4.350 -0.001 0.000 0.283 33 E C -2.172 174.475 176.600 0.079 0.000 0.938 33 E CA -1.001 55.438 56.400 0.066 0.000 0.777 33 E CB 1.976 31.708 29.700 0.054 0.000 1.222 33 E HN 0.284 nan 8.360 nan 0.000 0.423 34 L N 1.744 122.992 121.223 0.041 0.000 2.401 34 L HA 0.828 5.168 4.340 -0.001 0.000 0.266 34 L C -1.444 175.423 176.870 -0.004 0.000 0.991 34 L CA -1.065 53.800 54.840 0.041 0.000 0.818 34 L CB 1.353 43.440 42.059 0.047 0.000 1.321 34 L HN 0.580 nan 8.230 nan 0.000 0.413 35 C N 4.028 123.336 119.300 0.013 0.000 2.547 35 C HA 0.883 5.342 4.460 -0.001 0.000 0.313 35 C C -1.171 173.824 174.990 0.007 0.000 1.191 35 C CA -0.324 58.688 59.018 -0.010 0.000 1.474 35 C CB 0.993 28.744 27.740 0.017 0.000 2.081 35 C HN 0.854 nan 8.230 nan 0.000 0.476 36 L N 5.354 126.544 121.223 -0.056 0.000 2.365 36 L HA 0.748 5.087 4.340 -0.001 0.000 0.273 36 L C -0.577 176.359 176.870 0.110 0.000 1.000 36 L CA -0.275 54.567 54.840 0.004 0.000 0.819 36 L CB 1.679 43.643 42.059 -0.158 0.000 1.284 36 L HN 0.634 nan 8.230 nan 0.000 0.418 37 L N 3.225 124.593 121.223 0.242 0.000 2.415 37 L HA 0.827 5.167 4.340 -0.001 0.000 0.268 37 L C -0.411 176.667 176.870 0.347 0.000 0.984 37 L CA -0.239 54.785 54.840 0.308 0.000 0.853 37 L CB 1.411 43.641 42.059 0.285 0.000 1.215 37 L HN 0.683 nan 8.230 nan 0.000 0.419 38 A N 5.062 128.074 122.820 0.320 0.000 2.309 38 A HA 0.722 5.041 4.320 -0.001 0.000 0.290 38 A C -0.854 176.841 177.584 0.184 0.000 1.206 38 A CA -0.372 51.786 52.037 0.201 0.000 0.850 38 A CB 0.562 19.618 19.000 0.093 0.000 1.118 38 A HN 0.485 nan 8.150 nan 0.000 0.523 39 V N 3.979 124.002 119.914 0.181 0.000 2.588 39 V HA 0.245 4.364 4.120 -0.001 0.000 0.304 39 V C 0.223 176.399 176.094 0.137 0.000 1.042 39 V CA -0.773 61.646 62.300 0.198 0.000 0.877 39 V CB 1.533 33.544 31.823 0.313 0.000 0.996 39 V HN 0.983 nan 8.190 nan 0.000 0.425 40 H N 4.192 123.298 119.070 0.061 0.000 2.815 40 H HA 0.161 4.717 4.556 -0.001 0.000 0.350 40 H C 1.391 176.747 175.328 0.046 0.000 1.080 40 H CA 0.520 56.589 56.048 0.035 0.000 1.433 40 H CB 0.974 30.749 29.762 0.021 0.000 1.432 40 H HN 0.733 nan 8.280 nan 0.000 0.592 41 R N 3.677 123.940 120.500 -0.394 0.000 2.159 41 R HA -0.247 4.093 4.340 -0.001 0.000 0.249 41 R C 2.134 178.471 176.300 0.061 0.000 1.136 41 R CA 2.232 58.227 56.100 -0.176 0.000 0.951 41 R CB -0.064 30.054 30.300 -0.304 0.000 0.876 41 R HN 0.722 nan 8.270 nan 0.000 0.440 42 R N -0.433 120.234 120.500 0.278 0.000 2.117 42 R HA -0.169 4.171 4.340 -0.001 0.000 0.243 42 R C 2.338 178.727 176.300 0.148 0.000 1.143 42 R CA 1.577 57.812 56.100 0.224 0.000 0.968 42 R CB -0.408 30.032 30.300 0.233 0.000 0.863 42 R HN 0.381 nan 8.270 nan 0.000 0.444 43 A N 0.741 123.664 122.820 0.171 0.000 1.972 43 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 43 A C 2.106 179.753 177.584 0.106 0.000 1.169 43 A CA 1.071 53.180 52.037 0.121 0.000 0.635 43 A CB -0.316 18.764 19.000 0.133 0.000 0.810 43 A HN 0.191 nan 8.150 nan 0.000 0.446 44 L N -0.983 120.311 121.223 0.117 0.000 2.095 44 L HA -0.134 4.205 4.340 -0.001 0.000 0.204 44 L C 2.556 179.472 176.870 0.076 0.000 1.080 44 L CA 1.317 56.224 54.840 0.112 0.000 0.759 44 L CB -0.471 41.671 42.059 0.138 0.000 0.914 44 L HN 0.432 nan 8.230 nan 0.000 0.439 45 E N 0.132 120.371 120.200 0.064 0.000 2.097 45 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 45 E C 1.151 177.772 176.600 0.035 0.000 1.000 45 E CA 1.160 57.586 56.400 0.043 0.000 0.804 45 E CB -0.082 29.643 29.700 0.041 0.000 0.740 45 E HN 0.464 nan 8.360 nan 0.000 0.454 46 N N 0.718 119.443 118.700 0.042 0.000 2.276 46 N HA 0.022 4.762 4.740 -0.001 0.000 0.212 46 N C -0.483 175.043 175.510 0.027 0.000 1.127 46 N CA 0.173 53.241 53.050 0.030 0.000 0.834 46 N CB 0.713 39.219 38.487 0.031 0.000 1.014 46 N HN 0.001 nan 8.380 nan 0.000 0.491 47 T N 1.003 115.576 114.554 0.033 0.000 2.919 47 T HA 0.100 4.450 4.350 -0.001 0.000 0.302 47 T C 0.667 175.374 174.700 0.011 0.000 1.031 47 T CA 0.033 62.149 62.100 0.027 0.000 1.127 47 T CB 1.049 69.941 68.868 0.041 0.000 0.952 47 T HN -0.018 nan 8.240 nan 0.000 0.540 48 S N 2.204 117.907 115.700 0.004 0.000 2.549 48 S HA 0.146 4.615 4.470 -0.001 0.000 0.286 48 S C 0.624 175.214 174.600 -0.017 0.000 1.314 48 S CA -0.488 57.707 58.200 -0.009 0.000 1.062 48 S CB -0.003 63.191 63.200 -0.011 0.000 0.865 48 S HN 0.452 nan 8.310 nan 0.000 0.498 49 I N 2.661 123.208 120.570 -0.039 0.000 2.556 49 I HA 0.006 4.175 4.170 -0.001 0.000 0.284 49 I C 0.668 176.740 176.117 -0.074 0.000 1.114 49 I CA -0.041 61.214 61.300 -0.076 0.000 1.418 49 I CB 0.670 38.612 38.000 -0.097 0.000 1.394 49 I HN 0.493 nan 8.210 nan 0.000 0.552 50 S N 6.868 122.515 115.700 -0.087 0.000 2.515 50 S HA 0.099 4.568 4.470 -0.001 0.000 0.285 50 S C -0.172 174.380 174.600 -0.080 0.000 1.265 50 S CA -0.349 57.837 58.200 -0.024 0.000 1.079 50 S CB 0.126 63.401 63.200 0.125 0.000 0.877 50 S HN 0.461 nan 8.310 nan 0.000 0.493 51 Q N 1.317 121.070 119.800 -0.078 0.000 2.377 51 Q HA 0.712 5.051 4.340 -0.001 0.000 0.271 51 Q C 0.149 176.049 176.000 -0.168 0.000 1.077 51 Q CA -0.772 54.952 55.803 -0.131 0.000 0.820 51 Q CB 2.337 31.017 28.738 -0.098 0.000 1.347 51 Q HN 0.918 nan 8.270 nan 0.000 0.444 52 G N 0.962 109.585 108.800 -0.296 0.000 2.440 52 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.684 52 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.684 52 G C -1.513 173.067 174.900 -0.533 0.000 1.309 52 G CA -1.021 43.897 45.100 -0.303 0.000 0.931 52 G HN 0.738 nan 8.290 nan 0.000 0.612 53 H N 1.205 120.164 119.070 -0.185 0.000 2.699 53 H HA 0.438 4.993 4.556 -0.001 0.000 0.256 53 H C -2.091 172.848 175.328 -0.649 0.000 1.376 53 H CA -0.870 55.008 56.048 -0.284 0.000 1.549 53 H CB 1.520 31.213 29.762 -0.115 0.000 1.686 53 H HN 0.608 nan 8.280 nan 0.000 0.550 54 P HA 0.233 nan 4.420 nan 0.000 0.279 54 P C -2.810 174.285 177.300 -0.341 0.000 1.252 54 P CA -1.715 60.953 63.100 -0.719 0.000 0.811 54 P CB 1.284 32.323 31.700 -1.101 0.000 1.035 55 P HA 0.300 nan 4.420 nan 0.000 0.276 55 P C -2.569 174.741 177.300 0.016 0.000 1.244 55 P CA -1.724 61.348 63.100 -0.046 0.000 0.801 55 P CB -0.774 30.978 31.700 0.085 0.000 1.006 56 P HA 0.041 nan 4.420 nan 0.000 0.272 56 P C -0.315 176.883 177.300 -0.169 0.000 1.223 56 P CA -0.062 62.992 63.100 -0.076 0.000 0.784 56 P CB 0.150 31.808 31.700 -0.071 0.000 0.923 57 V N 4.462 124.159 119.914 -0.362 0.000 2.485 57 V HA 0.061 4.181 4.120 -0.001 0.000 0.287 57 V C -1.720 174.170 176.094 -0.340 0.000 1.022 57 V CA -0.860 61.021 62.300 -0.698 0.000 1.067 57 V CB -0.543 30.943 31.823 -0.560 0.000 0.967 57 V HN 0.602 nan 8.190 nan 0.000 0.479 58 P HA 0.152 nan 4.420 nan 0.000 0.269 58 P C -0.114 177.134 177.300 -0.087 0.000 1.209 58 P CA -0.417 62.621 63.100 -0.103 0.000 0.776 58 P CB 0.423 32.110 31.700 -0.022 0.000 0.876 59 R N 4.096 124.565 120.500 -0.052 0.000 2.449 59 R HA 0.152 4.492 4.340 -0.001 0.000 0.296 59 R C -1.974 174.312 176.300 -0.022 0.000 1.047 59 R CA -1.226 54.853 56.100 -0.035 0.000 1.018 59 R CB -0.257 30.030 30.300 -0.023 0.000 0.962 59 R HN 0.371 nan 8.270 nan 0.000 0.428 60 P HA 0.158 nan 4.420 nan 0.000 0.272 60 P C -2.546 174.761 177.300 0.011 0.000 1.230 60 P CA -1.310 61.785 63.100 -0.009 0.000 0.788 60 P CB -0.045 31.647 31.700 -0.013 0.000 0.949 61 P HA 0.140 nan 4.420 nan 0.000 0.269 61 P C 0.903 178.225 177.300 0.037 0.000 1.209 61 P CA -0.154 62.972 63.100 0.044 0.000 0.776 61 P CB 0.462 32.206 31.700 0.073 0.000 0.876 62 R N 2.413 122.931 120.500 0.031 0.000 2.075 62 R HA -0.019 4.320 4.340 -0.001 0.000 0.232 62 R C -0.008 176.311 176.300 0.032 0.000 1.126 62 R CA 1.443 57.558 56.100 0.025 0.000 0.963 62 R CB -0.835 29.474 30.300 0.016 0.000 0.858 62 R HN 0.325 nan 8.270 nan 0.000 0.435 63 V N 1.291 121.228 119.914 0.038 0.000 2.364 63 V HA 0.433 4.552 4.120 -0.001 0.000 0.272 63 V C -0.594 175.539 176.094 0.066 0.000 1.036 63 V CA -0.521 61.803 62.300 0.040 0.000 0.880 63 V CB 1.340 33.178 31.823 0.025 0.000 0.991 63 V HN -0.039 nan 8.190 nan 0.000 0.460 64 V N 3.876 123.831 119.914 0.068 0.000 2.891 64 V HA 0.469 4.589 4.120 -0.001 0.000 0.304 64 V C -1.497 174.655 176.094 0.096 0.000 1.171 64 V CA -0.693 61.665 62.300 0.097 0.000 0.943 64 V CB 2.795 34.676 31.823 0.097 0.000 1.037 64 V HN 0.848 nan 8.190 nan 0.000 0.427 65 D N 3.427 123.900 120.400 0.123 0.000 2.278 65 D HA 0.573 5.213 4.640 -0.001 0.000 0.245 65 D C -0.534 175.975 176.300 0.349 0.000 1.052 65 D CA -0.230 53.865 54.000 0.158 0.000 0.834 65 D CB 2.008 42.779 40.800 -0.048 0.000 1.194 65 D HN 0.477 nan 8.370 nan 0.000 0.481 66 K N 2.004 122.605 120.400 0.335 0.000 2.371 66 K HA 0.666 4.986 4.320 -0.001 0.000 0.251 66 K C -1.804 174.878 176.600 0.136 0.000 0.934 66 K CA -0.879 55.554 56.287 0.243 0.000 0.798 66 K CB 1.442 34.020 32.500 0.130 0.000 1.204 66 K HN 0.235 nan 8.250 nan 0.000 0.427 67 L N 2.532 123.682 121.223 -0.120 0.000 2.441 67 L HA 0.483 4.822 4.340 -0.001 0.000 0.270 67 L C -1.596 175.161 176.870 -0.188 0.000 0.973 67 L CA 0.081 54.752 54.840 -0.282 0.000 0.842 67 L CB 1.945 43.526 42.059 -0.796 0.000 1.239 67 L HN 0.584 nan 8.230 nan 0.000 0.406 68 S N 5.598 121.235 115.700 -0.105 0.000 2.502 68 S HA 0.873 5.342 4.470 -0.001 0.000 0.304 68 S C -1.240 173.318 174.600 -0.069 0.000 1.097 68 S CA -0.512 57.645 58.200 -0.070 0.000 1.045 68 S CB 0.722 63.903 63.200 -0.032 0.000 1.019 68 S HN 0.612 nan 8.310 nan 0.000 0.481 69 L N 3.632 124.816 121.223 -0.066 0.000 2.436 69 L HA 0.546 4.886 4.340 -0.001 0.000 0.268 69 L C -0.970 175.878 176.870 -0.037 0.000 0.974 69 L CA -0.823 53.977 54.840 -0.066 0.000 0.826 69 L CB 2.078 44.071 42.059 -0.110 0.000 1.291 69 L HN 0.600 nan 8.230 nan 0.000 0.406 70 C N 3.855 123.139 119.300 -0.027 0.000 2.350 70 C HA 0.668 5.128 4.460 -0.001 0.000 0.348 70 C C 0.161 175.146 174.990 -0.008 0.000 1.260 70 C CA -0.416 58.598 59.018 -0.006 0.000 1.966 70 C CB 0.519 28.259 27.740 0.001 0.000 2.380 70 C HN 0.499 nan 8.230 nan 0.000 0.535 71 I N 2.679 123.259 120.570 0.017 0.000 2.499 71 I HA 0.439 4.609 4.170 -0.001 0.000 0.288 71 I C 0.239 176.389 176.117 0.055 0.000 1.048 71 I CA -0.309 61.008 61.300 0.028 0.000 1.062 71 I CB 1.472 39.505 38.000 0.054 0.000 1.238 71 I HN 0.699 nan 8.210 nan 0.000 0.426 72 A N 8.539 131.389 122.820 0.049 0.000 2.404 72 A HA 0.569 4.888 4.320 -0.001 0.000 0.273 72 A C -2.387 175.243 177.584 0.077 0.000 1.144 72 A CA -1.117 50.952 52.037 0.053 0.000 0.806 72 A CB -0.427 18.597 19.000 0.040 0.000 1.080 72 A HN 0.382 nan 8.150 nan 0.000 0.509 73 P HA 0.221 nan 4.420 nan 0.000 0.279 73 P C 0.930 178.268 177.300 0.062 0.000 1.252 73 P CA -0.046 63.103 63.100 0.082 0.000 0.811 73 P CB 1.330 33.076 31.700 0.077 0.000 1.035 74 G N 1.495 110.332 108.800 0.061 0.000 2.448 74 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.218 74 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.218 74 G C 0.568 175.488 174.900 0.034 0.000 1.135 74 G CA 0.421 45.548 45.100 0.046 0.000 0.784 74 G HN 0.653 nan 8.290 nan 0.000 0.543 75 K N -0.336 120.084 120.400 0.034 0.000 2.281 75 K HA 0.770 5.090 4.320 -0.001 0.000 0.242 75 K C -0.474 176.140 176.600 0.024 0.000 0.971 75 K CA -0.690 55.610 56.287 0.022 0.000 0.834 75 K CB 2.102 34.609 32.500 0.012 0.000 1.181 75 K HN -0.053 nan 8.250 nan 0.000 0.435 76 A N 1.279 124.109 122.820 0.017 0.000 2.366 76 A HA 0.282 4.602 4.320 -0.001 0.000 0.249 76 A C -0.149 177.447 177.584 0.020 0.000 1.084 76 A CA -0.639 51.408 52.037 0.017 0.000 0.794 76 A CB 0.036 19.043 19.000 0.011 0.000 1.034 76 A HN 0.816 nan 8.150 nan 0.000 0.491 77 C N 1.891 121.204 119.300 0.022 0.000 2.593 77 C HA 0.448 4.907 4.460 -0.001 0.000 0.409 77 C C 1.503 176.500 174.990 0.012 0.000 1.304 77 C CA -0.150 58.881 59.018 0.022 0.000 2.007 77 C CB -0.503 27.250 27.740 0.022 0.000 2.614 77 C HN 0.990 nan 8.230 nan 0.000 0.585 78 S N 3.552 119.258 115.700 0.009 0.000 2.566 78 S HA 0.061 4.530 4.470 -0.001 0.000 0.280 78 S C -1.726 172.872 174.600 -0.004 0.000 1.343 78 S CA -0.444 57.757 58.200 0.001 0.000 1.036 78 S CB 0.121 63.321 63.200 -0.001 0.000 0.866 78 S HN 0.619 nan 8.310 nan 0.000 0.526 79 P HA -0.013 nan 4.420 nan 0.000 0.215 79 P C 1.806 179.096 177.300 -0.018 0.000 1.153 79 P CA 1.703 64.797 63.100 -0.010 0.000 0.853 79 P CB -0.543 31.151 31.700 -0.010 0.000 0.788 80 G N 0.165 108.951 108.800 -0.023 0.000 2.446 80 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 80 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 80 G C 1.693 176.562 174.900 -0.053 0.000 1.168 80 G CA 1.116 46.193 45.100 -0.039 0.000 0.771 80 G HN 0.347 nan 8.290 nan 0.000 0.551 81 A N 0.503 123.299 122.820 -0.040 0.000 1.933 81 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 81 A C 2.706 180.271 177.584 -0.032 0.000 1.175 81 A CA 2.308 54.320 52.037 -0.041 0.000 0.628 81 A CB -0.579 18.416 19.000 -0.009 0.000 0.814 81 A HN 0.323 nan 8.150 nan 0.000 0.444 82 S N -0.613 115.076 115.700 -0.017 0.000 2.383 82 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 82 S C 1.844 176.434 174.600 -0.016 0.000 1.026 82 S CA 1.316 59.511 58.200 -0.009 0.000 0.981 82 S CB -0.259 62.940 63.200 -0.003 0.000 0.818 82 S HN 0.698 nan 8.310 nan 0.000 0.472 83 E N 1.006 121.191 120.200 -0.026 0.000 2.049 83 E HA -0.175 4.175 4.350 -0.001 0.000 0.198 83 E C 2.143 178.723 176.600 -0.033 0.000 1.007 83 E CA 1.644 58.028 56.400 -0.027 0.000 0.809 83 E CB -0.323 29.358 29.700 -0.032 0.000 0.749 83 E HN 0.701 nan 8.360 nan 0.000 0.450 84 I N -0.924 119.603 120.570 -0.071 0.000 2.584 84 I HA -0.069 4.100 4.170 -0.001 0.000 0.255 84 I C 2.387 178.494 176.117 -0.018 0.000 1.145 84 I CA 1.541 62.782 61.300 -0.099 0.000 1.462 84 I CB -0.453 37.346 38.000 -0.334 0.000 1.102 84 I HN 0.019 nan 8.210 nan 0.000 0.433 85 T N -1.901 112.645 114.554 -0.013 0.000 3.035 85 T HA 0.273 4.623 4.350 -0.001 0.000 0.259 85 T C 1.769 176.488 174.700 0.031 0.000 1.078 85 T CA 0.697 62.819 62.100 0.036 0.000 1.132 85 T CB -0.186 68.701 68.868 0.031 0.000 0.900 85 T HN 0.709 nan 8.240 nan 0.000 0.480 86 G N 1.282 110.091 108.800 0.015 0.000 2.155 86 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.257 86 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.257 86 G C -0.105 174.803 174.900 0.014 0.000 0.983 86 G CA 0.488 45.595 45.100 0.013 0.000 0.676 86 G HN 0.656 nan 8.290 nan 0.000 0.528 87 L N 0.695 121.928 121.223 0.017 0.000 2.334 87 L HA 0.792 5.131 4.340 -0.001 0.000 0.273 87 L C 0.542 177.422 176.870 0.017 0.000 1.013 87 L CA -0.292 54.560 54.840 0.019 0.000 0.816 87 L CB 2.201 44.276 42.059 0.028 0.000 1.278 87 L HN 0.428 nan 8.230 nan 0.000 0.431 88 S N 0.151 115.862 115.700 0.018 0.000 2.588 88 S HA 0.322 4.791 4.470 -0.001 0.000 0.275 88 S C 0.276 174.889 174.600 0.021 0.000 1.130 88 S CA -0.890 57.320 58.200 0.017 0.000 0.855 88 S CB 2.088 65.295 63.200 0.012 0.000 1.116 88 S HN 0.694 nan 8.310 nan 0.000 0.472 89 K N 0.908 121.321 120.400 0.023 0.000 2.063 89 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 89 K C 2.075 178.686 176.600 0.019 0.000 1.048 89 K CA 1.726 58.028 56.287 0.024 0.000 0.928 89 K CB -0.841 31.674 32.500 0.025 0.000 0.713 89 K HN 0.754 nan 8.250 nan 0.000 0.442 90 A N 1.018 123.847 122.820 0.015 0.000 1.877 90 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 90 A C 2.025 179.616 177.584 0.012 0.000 1.186 90 A CA 1.997 54.041 52.037 0.012 0.000 0.620 90 A CB -0.585 18.421 19.000 0.010 0.000 0.822 90 A HN 0.490 nan 8.150 nan 0.000 0.443 91 E N -0.092 120.115 120.200 0.012 0.000 2.112 91 E HA -0.000 4.349 4.350 -0.001 0.000 0.190 91 E C 1.828 178.435 176.600 0.012 0.000 0.979 91 E CA 0.690 57.096 56.400 0.010 0.000 0.814 91 E CB -0.390 29.316 29.700 0.009 0.000 0.762 91 E HN 0.566 nan 8.360 nan 0.000 0.460 92 L N 0.454 121.686 121.223 0.015 0.000 2.079 92 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 92 L C 2.284 179.163 176.870 0.015 0.000 1.081 92 L CA 1.579 56.429 54.840 0.016 0.000 0.752 92 L CB -0.275 41.798 42.059 0.023 0.000 0.896 92 L HN 0.202 nan 8.230 nan 0.000 0.433 93 E N -1.010 119.200 120.200 0.015 0.000 2.122 93 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 93 E C 2.241 178.847 176.600 0.011 0.000 0.977 93 E CA 0.776 57.184 56.400 0.014 0.000 0.820 93 E CB 0.046 29.755 29.700 0.015 0.000 0.770 93 E HN 0.239 nan 8.360 nan 0.000 0.462 94 V N 1.410 121.330 119.914 0.009 0.000 2.515 94 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 94 V C 1.427 177.525 176.094 0.006 0.000 1.058 94 V CA 1.701 64.005 62.300 0.007 0.000 1.064 94 V CB -0.133 31.694 31.823 0.007 0.000 0.675 94 V HN 0.241 nan 8.190 nan 0.000 0.461 95 Q N -0.293 119.511 119.800 0.007 0.000 2.282 95 Q HA 0.244 4.583 4.340 -0.001 0.000 0.205 95 Q C 1.414 177.416 176.000 0.004 0.000 0.915 95 Q CA 0.514 56.320 55.803 0.005 0.000 0.949 95 Q CB 0.261 29.002 28.738 0.005 0.000 1.035 95 Q HN 0.776 nan 8.270 nan 0.000 0.484 96 G N 1.712 110.515 108.800 0.006 0.000 2.153 96 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.252 96 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.252 96 G C 0.032 174.934 174.900 0.004 0.000 0.994 96 G CA -0.164 44.939 45.100 0.005 0.000 0.698 96 G HN 0.132 nan 8.290 nan 0.000 0.521 97 R N 0.471 120.974 120.500 0.005 0.000 2.537 97 R HA 0.331 4.670 4.340 -0.001 0.000 0.280 97 R C 0.962 177.267 176.300 0.008 0.000 1.058 97 R CA 0.178 56.280 56.100 0.004 0.000 1.057 97 R CB 0.296 30.600 30.300 0.008 0.000 0.973 97 R HN 0.664 nan 8.270 nan 0.000 0.438 98 Q N 1.883 121.684 119.800 0.000 0.000 2.180 98 Q HA 0.362 4.701 4.340 -0.001 0.000 0.241 98 Q C 0.230 176.240 176.000 0.016 0.000 0.970 98 Q CA -0.919 54.887 55.803 0.005 0.000 0.919 98 Q CB 1.280 30.014 28.738 -0.007 0.000 1.222 98 Q HN 0.189 nan 8.270 nan 0.000 0.482 99 R N 0.254 120.775 120.500 0.036 0.000 2.652 99 R HA 0.175 4.514 4.340 -0.001 0.000 0.271 99 R C -0.298 176.057 176.300 0.090 0.000 1.129 99 R CA -0.298 55.850 56.100 0.079 0.000 1.200 99 R CB 0.115 30.469 30.300 0.090 0.000 1.146 99 R HN 0.566 nan 8.270 nan 0.000 0.581 100 F N 2.704 122.667 119.950 0.021 0.000 2.490 100 F HA -0.034 4.493 4.527 -0.001 0.000 0.357 100 F C 0.131 175.941 175.800 0.017 0.000 1.166 100 F CA 0.200 58.211 58.000 0.019 0.000 1.116 100 F CB -0.006 39.008 39.000 0.024 0.000 1.171 100 F HN 0.470 nan 8.300 nan 0.000 0.576 101 D N 2.438 122.922 120.400 0.140 0.000 2.636 101 D HA 0.150 4.790 4.640 -0.001 0.000 0.275 101 D C 0.290 176.637 176.300 0.078 0.000 1.130 101 D CA -0.660 53.412 54.000 0.120 0.000 1.031 101 D CB 0.404 41.240 40.800 0.060 0.000 1.451 101 D HN 0.213 nan 8.370 nan 0.000 0.505 102 D N -0.551 119.888 120.400 0.064 0.000 2.149 102 D HA -0.181 4.459 4.640 -0.001 0.000 0.198 102 D C 1.356 177.666 176.300 0.017 0.000 0.990 102 D CA 1.321 55.349 54.000 0.048 0.000 0.839 102 D CB -0.117 40.707 40.800 0.040 0.000 0.948 102 D HN 0.491 nan 8.370 nan 0.000 0.460 103 N N 0.477 119.178 118.700 0.000 0.000 2.188 103 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 103 N C 1.743 177.225 175.510 -0.046 0.000 1.018 103 N CA 0.476 53.516 53.050 -0.016 0.000 0.858 103 N CB -0.201 38.277 38.487 -0.016 0.000 0.989 103 N HN 0.030 nan 8.380 nan 0.000 0.426 104 L N 0.341 121.509 121.223 -0.091 0.000 2.093 104 L HA 0.143 4.482 4.340 -0.001 0.000 0.208 104 L C 2.139 178.923 176.870 -0.142 0.000 1.085 104 L CA 1.778 56.510 54.840 -0.181 0.000 0.755 104 L CB -1.152 40.678 42.059 -0.380 0.000 0.904 104 L HN 0.235 nan 8.230 nan 0.000 0.435 105 A N -0.104 122.678 122.820 -0.064 0.000 1.883 105 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 105 A C 2.289 179.877 177.584 0.006 0.000 1.186 105 A CA 2.244 54.286 52.037 0.009 0.000 0.624 105 A CB -0.937 18.105 19.000 0.069 0.000 0.822 105 A HN 0.500 nan 8.150 nan 0.000 0.444 106 I N -0.807 119.766 120.570 0.004 0.000 2.208 106 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 106 I C 2.436 178.561 176.117 0.014 0.000 1.097 106 I CA 1.199 62.506 61.300 0.011 0.000 1.363 106 I CB -0.275 37.730 38.000 0.009 0.000 1.051 106 I HN 0.416 nan 8.210 nan 0.000 0.413 107 L N 0.833 122.054 121.223 -0.004 0.000 1.994 107 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 107 L C 2.307 179.198 176.870 0.034 0.000 1.071 107 L CA 1.876 56.718 54.840 0.004 0.000 0.745 107 L CB -0.747 41.287 42.059 -0.041 0.000 0.892 107 L HN 0.129 nan 8.230 nan 0.000 0.431 108 L N -0.588 120.632 121.223 -0.006 0.000 2.012 108 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 108 L C 2.834 179.764 176.870 0.100 0.000 1.073 108 L CA 1.840 56.694 54.840 0.023 0.000 0.748 108 L CB -0.590 41.456 42.059 -0.021 0.000 0.891 108 L HN 0.353 nan 8.230 nan 0.000 0.431 109 R N 0.155 120.692 120.500 0.061 0.000 2.083 109 R HA -0.216 4.123 4.340 -0.001 0.000 0.237 109 R C 2.302 178.643 176.300 0.068 0.000 1.137 109 R CA 1.676 57.810 56.100 0.056 0.000 0.951 109 R CB -0.283 30.037 30.300 0.035 0.000 0.851 109 R HN 0.368 nan 8.270 nan 0.000 0.434 110 A N 0.038 122.903 122.820 0.075 0.000 1.933 110 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 110 A C 1.983 179.622 177.584 0.091 0.000 1.175 110 A CA 1.195 53.272 52.037 0.067 0.000 0.628 110 A CB -0.713 18.323 19.000 0.061 0.000 0.814 110 A HN 0.539 nan 8.150 nan 0.000 0.444 111 F N 0.523 120.468 119.950 -0.007 0.000 2.113 111 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 111 F C 1.878 177.678 175.800 0.001 0.000 1.103 111 F CA 1.702 59.700 58.000 -0.002 0.000 1.248 111 F CB -0.182 38.815 39.000 -0.006 0.000 0.999 111 F HN 0.133 nan 8.300 nan 0.000 0.475 112 L N -0.101 121.211 121.223 0.147 0.000 2.093 112 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 112 L C 2.411 179.261 176.870 -0.034 0.000 1.085 112 L CA 1.367 56.232 54.840 0.042 0.000 0.755 112 L CB -0.845 41.259 42.059 0.075 0.000 0.904 112 L HN 0.197 nan 8.230 nan 0.000 0.435 113 Q N 0.613 120.402 119.800 -0.018 0.000 2.291 113 Q HA -0.170 4.170 4.340 -0.001 0.000 0.206 113 Q C 2.083 178.050 176.000 -0.055 0.000 0.976 113 Q CA 1.430 57.218 55.803 -0.024 0.000 0.875 113 Q CB -0.022 28.713 28.738 -0.006 0.000 0.927 113 Q HN 0.308 nan 8.270 nan 0.000 0.450 114 R N -0.302 120.131 120.500 -0.112 0.000 2.307 114 R HA 0.032 4.372 4.340 -0.001 0.000 0.199 114 R C -0.096 176.123 176.300 -0.135 0.000 1.000 114 R CA 0.188 56.206 56.100 -0.137 0.000 1.023 114 R CB 0.303 30.481 30.300 -0.203 0.000 0.908 114 R HN 0.265 nan 8.270 nan 0.000 0.473 115 Q N 1.126 120.848 119.800 -0.130 0.000 2.241 115 Q HA 0.295 4.634 4.340 -0.001 0.000 0.254 115 Q C -2.314 173.674 176.000 -0.020 0.000 0.917 115 Q CA -2.855 52.898 55.803 -0.082 0.000 0.919 115 Q CB 0.993 29.676 28.738 -0.092 0.000 1.237 115 Q HN -0.005 nan 8.270 nan 0.000 0.434 116 P HA 0.051 nan 4.420 nan 0.000 0.271 116 P C -0.501 176.814 177.300 0.025 0.000 1.218 116 P CA -0.096 63.030 63.100 0.043 0.000 0.780 116 P CB 0.842 32.609 31.700 0.111 0.000 0.901 117 Q N 2.054 121.873 119.800 0.031 0.000 2.248 117 Q HA 0.483 4.822 4.340 -0.001 0.000 0.263 117 Q C -2.275 173.749 176.000 0.038 0.000 1.007 117 Q CA -2.158 53.671 55.803 0.043 0.000 0.877 117 Q CB 0.037 28.810 28.738 0.059 0.000 1.315 117 Q HN 0.334 nan 8.270 nan 0.000 0.454 118 P HA 0.078 nan 4.420 nan 0.000 0.269 118 P C -0.718 176.617 177.300 0.060 0.000 1.209 118 P CA -0.194 62.964 63.100 0.096 0.000 0.776 118 P CB 0.533 32.232 31.700 -0.001 0.000 0.876 119 C N 3.729 123.117 119.300 0.147 0.000 2.417 119 C HA 0.638 5.098 4.460 -0.001 0.000 0.324 119 C C -0.345 174.733 174.990 0.146 0.000 1.240 119 C CA -0.325 58.745 59.018 0.087 0.000 1.632 119 C CB -0.201 27.577 27.740 0.064 0.000 2.241 119 C HN 0.754 nan 8.230 nan 0.000 0.499 120 C N 7.817 127.146 119.300 0.049 0.000 2.364 120 C HA 0.599 5.058 4.460 -0.001 0.000 0.324 120 C C -0.358 174.628 174.990 -0.007 0.000 1.234 120 C CA -0.709 58.348 59.018 0.065 0.000 1.417 120 C CB -0.416 27.343 27.740 0.030 0.000 2.101 120 C HN 0.925 nan 8.230 nan 0.000 0.466 121 L N 6.026 127.248 121.223 -0.002 0.000 2.380 121 L HA 0.513 4.853 4.340 -0.001 0.000 0.273 121 L C -0.200 176.758 176.870 0.146 0.000 1.138 121 L CA -0.160 54.696 54.840 0.026 0.000 0.832 121 L CB 0.841 42.891 42.059 -0.014 0.000 1.124 121 L HN 0.374 nan 8.230 nan 0.000 0.454 122 V N 2.557 122.567 119.914 0.159 0.000 2.444 122 V HA 0.758 4.878 4.120 -0.001 0.000 0.294 122 V C -0.047 176.274 176.094 0.378 0.000 1.022 122 V CA -0.448 62.011 62.300 0.266 0.000 0.850 122 V CB 1.429 33.290 31.823 0.063 0.000 0.992 122 V HN 0.880 nan 8.190 nan 0.000 0.426 123 A N 2.781 125.841 122.820 0.400 0.000 2.422 123 A HA 0.698 5.018 4.320 -0.001 0.000 0.302 123 A C -1.019 176.630 177.584 0.109 0.000 1.041 123 A CA -0.703 51.454 52.037 0.200 0.000 0.708 123 A CB 1.024 20.007 19.000 -0.028 0.000 1.257 123 A HN 0.986 nan 8.150 nan 0.000 0.414 124 H N 2.147 121.249 119.070 0.054 0.000 2.899 124 H HA 0.231 4.786 4.556 -0.001 0.000 0.303 124 H C 0.994 176.308 175.328 -0.023 0.000 1.042 124 H CA 1.833 57.900 56.048 0.032 0.000 1.479 124 H CB 0.026 29.815 29.762 0.045 0.000 1.493 124 H HN 0.830 nan 8.280 nan 0.000 0.534 125 N N 2.670 121.121 118.700 -0.415 0.000 2.735 125 N HA -0.201 4.539 4.740 -0.001 0.000 0.248 125 N C 1.047 176.435 175.510 -0.203 0.000 1.083 125 N CA 0.385 53.278 53.050 -0.261 0.000 0.703 125 N CB -0.836 37.533 38.487 -0.197 0.000 1.005 125 N HN 0.922 nan 8.380 nan 0.000 0.550 126 G N 0.061 108.629 108.800 -0.386 0.000 2.408 126 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 126 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 126 G C 1.083 175.598 174.900 -0.641 0.000 1.150 126 G CA 1.187 45.690 45.100 -0.995 0.000 0.776 126 G HN 0.416 nan 8.290 nan 0.000 0.542 127 D N 0.337 120.635 120.400 -0.170 0.000 2.178 127 D HA -0.011 4.628 4.640 -0.001 0.000 0.202 127 D C 2.586 178.911 176.300 0.041 0.000 0.974 127 D CA 0.676 54.728 54.000 0.086 0.000 0.841 127 D CB -0.045 40.830 40.800 0.124 0.000 0.953 127 D HN 0.279 nan 8.370 nan 0.000 0.478 128 R N -1.913 118.594 120.500 0.012 0.000 2.265 128 R HA 0.113 4.452 4.340 -0.001 0.000 0.194 128 R C 1.086 177.437 176.300 0.086 0.000 0.931 128 R CA 0.173 56.301 56.100 0.046 0.000 1.032 128 R CB 0.560 30.892 30.300 0.054 0.000 0.980 128 R HN 0.201 nan 8.270 nan 0.000 0.497 129 Y N -0.124 120.137 120.300 -0.065 0.000 3.183 129 Y HA 0.108 4.657 4.550 -0.001 0.000 0.200 129 Y C 1.190 177.071 175.900 -0.031 0.000 0.912 129 Y CA 0.346 58.425 58.100 -0.034 0.000 1.642 129 Y CB 0.384 38.827 38.460 -0.028 0.000 1.447 129 Y HN -0.190 nan 8.280 nan 0.000 0.421 130 D N 0.443 120.905 120.400 0.103 0.000 2.097 130 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 130 D C 2.106 178.507 176.300 0.168 0.000 0.989 130 D CA 1.940 56.001 54.000 0.102 0.000 0.827 130 D CB -0.560 40.254 40.800 0.024 0.000 0.966 130 D HN 0.391 nan 8.370 nan 0.000 0.456 131 F N 0.487 120.544 119.950 0.179 0.000 2.084 131 F HA -0.046 4.480 4.527 -0.001 0.000 0.296 131 F C -0.379 175.461 175.800 0.066 0.000 1.111 131 F CA 0.223 58.378 58.000 0.259 0.000 1.224 131 F CB -1.516 37.622 39.000 0.229 0.000 0.991 131 F HN 0.030 nan 8.300 nan 0.000 0.471 132 P HA -0.195 nan 4.420 nan 0.000 0.216 132 P C 1.904 179.131 177.300 -0.122 0.000 1.150 132 P CA 1.337 64.406 63.100 -0.053 0.000 0.837 132 P CB -0.036 31.619 31.700 -0.076 0.000 0.786 133 L N -1.311 119.825 121.223 -0.146 0.000 2.027 133 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 133 L C 2.175 178.958 176.870 -0.144 0.000 1.074 133 L CA 1.372 56.082 54.840 -0.217 0.000 0.745 133 L CB -0.852 41.048 42.059 -0.266 0.000 0.898 133 L HN -0.049 nan 8.230 nan 0.000 0.433 134 L N 0.134 121.374 121.223 0.028 0.000 2.043 134 L HA -0.297 4.042 4.340 -0.001 0.000 0.212 134 L C 2.559 179.484 176.870 0.091 0.000 1.075 134 L CA 1.856 56.760 54.840 0.106 0.000 0.752 134 L CB -0.833 41.420 42.059 0.324 0.000 0.891 134 L HN 0.346 nan 8.230 nan 0.000 0.432 135 Q N -1.430 118.460 119.800 0.149 0.000 2.084 135 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 135 Q C 2.096 178.028 176.000 -0.114 0.000 0.978 135 Q CA 2.418 58.245 55.803 0.041 0.000 0.844 135 Q CB -0.283 28.376 28.738 -0.132 0.000 0.898 135 Q HN 0.487 nan 8.270 nan 0.000 0.426 136 T N 0.775 115.188 114.554 -0.235 0.000 2.737 136 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 136 T C 1.389 175.882 174.700 -0.346 0.000 1.038 136 T CA 1.315 63.193 62.100 -0.370 0.000 1.144 136 T CB -0.174 68.269 68.868 -0.708 0.000 0.866 136 T HN 0.320 nan 8.240 nan 0.000 0.434 137 E N 1.039 120.987 120.200 -0.420 0.000 2.077 137 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 137 E C 2.276 178.589 176.600 -0.478 0.000 0.989 137 E CA 0.860 56.879 56.400 -0.635 0.000 0.800 137 E CB -0.354 28.561 29.700 -1.310 0.000 0.746 137 E HN 0.468 nan 8.360 nan 0.000 0.452 138 L N 0.289 121.350 121.223 -0.269 0.000 2.217 138 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 138 L C 2.464 179.321 176.870 -0.021 0.000 1.107 138 L CA 0.718 55.540 54.840 -0.031 0.000 0.783 138 L CB -0.371 41.735 42.059 0.079 0.000 0.919 138 L HN 0.033 nan 8.230 nan 0.000 0.442 139 A N 0.181 122.960 122.820 -0.068 0.000 2.015 139 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 139 A C 2.317 179.876 177.584 -0.040 0.000 1.163 139 A CA 1.106 53.112 52.037 -0.052 0.000 0.646 139 A CB -0.389 18.562 19.000 -0.081 0.000 0.806 139 A HN 0.325 nan 8.150 nan 0.000 0.448 140 R N -0.714 119.753 120.500 -0.056 0.000 2.285 140 R HA 0.124 4.463 4.340 -0.001 0.000 0.213 140 R C -0.079 176.228 176.300 0.012 0.000 1.068 140 R CA 0.133 56.219 56.100 -0.023 0.000 1.004 140 R CB -0.321 29.960 30.300 -0.032 0.000 0.873 140 R HN 0.427 nan 8.270 nan 0.000 0.467 141 L N 0.239 121.478 121.223 0.026 0.000 2.399 141 L HA 0.096 4.435 4.340 -0.001 0.000 0.266 141 L C 1.741 178.634 176.870 0.037 0.000 1.114 141 L CA -0.219 54.654 54.840 0.054 0.000 0.804 141 L CB 1.501 43.615 42.059 0.092 0.000 1.146 141 L HN 0.070 nan 8.230 nan 0.000 0.451 142 S N -0.026 115.696 115.700 0.037 0.000 2.395 142 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 142 S C 0.884 175.500 174.600 0.027 0.000 1.027 142 S CA 0.525 58.742 58.200 0.027 0.000 0.965 142 S CB -0.346 62.869 63.200 0.025 0.000 0.812 142 S HN 0.779 nan 8.310 nan 0.000 0.482 143 T N 1.875 116.450 114.554 0.034 0.000 2.780 143 T HA 0.571 4.921 4.350 -0.001 0.000 0.294 143 T C -2.747 171.974 174.700 0.035 0.000 0.949 143 T CA -1.852 60.266 62.100 0.031 0.000 1.074 143 T CB 0.541 69.428 68.868 0.033 0.000 0.910 143 T HN 0.071 nan 8.240 nan 0.000 0.501 144 P HA 0.020 nan 4.420 nan 0.000 0.266 144 P C 0.139 177.460 177.300 0.036 0.000 1.180 144 P CA 0.043 63.158 63.100 0.026 0.000 0.765 144 P CB 0.293 32.003 31.700 0.017 0.000 0.806 145 S N 3.345 119.070 115.700 0.041 0.000 2.515 145 S HA 0.112 4.581 4.470 -0.001 0.000 0.285 145 S C -1.327 173.297 174.600 0.040 0.000 1.265 145 S CA -1.009 57.226 58.200 0.058 0.000 1.079 145 S CB -0.243 63.010 63.200 0.088 0.000 0.877 145 S HN 0.237 nan 8.310 nan 0.000 0.493 146 P HA 0.032 nan 4.420 nan 0.000 0.225 146 P C 0.768 178.056 177.300 -0.021 0.000 1.148 146 P CA 0.773 63.881 63.100 0.012 0.000 0.779 146 P CB 0.109 31.822 31.700 0.020 0.000 0.780 147 L N -1.532 119.660 121.223 -0.051 0.000 2.592 147 L HA 0.113 4.452 4.340 -0.001 0.000 0.227 147 L C 0.750 177.599 176.870 -0.036 0.000 1.127 147 L CA -0.085 54.660 54.840 -0.157 0.000 0.884 147 L CB -0.366 41.380 42.059 -0.522 0.000 1.065 147 L HN -0.083 nan 8.230 nan 0.000 0.457 148 D N 0.361 120.773 120.400 0.021 0.000 2.390 148 D HA 0.266 4.905 4.640 -0.001 0.000 0.249 148 D C 1.144 177.415 176.300 -0.049 0.000 1.144 148 D CA 1.237 55.243 54.000 0.010 0.000 0.880 148 D CB 1.191 41.997 40.800 0.010 0.000 1.182 148 D HN 0.244 nan 8.370 nan 0.000 0.451 149 G N 2.437 111.168 108.800 -0.114 0.000 2.195 149 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.246 149 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.246 149 G C 0.530 175.325 174.900 -0.175 0.000 0.984 149 G CA 0.554 45.563 45.100 -0.150 0.000 0.633 149 G HN 0.886 nan 8.290 nan 0.000 0.525 150 T N -1.021 113.439 114.554 -0.157 0.000 2.928 150 T HA 0.756 5.105 4.350 -0.001 0.000 0.284 150 T C 0.148 174.718 174.700 -0.216 0.000 1.008 150 T CA -0.719 61.324 62.100 -0.094 0.000 1.057 150 T CB 1.736 70.556 68.868 -0.080 0.000 1.018 150 T HN 0.288 nan 8.240 nan 0.000 0.493 151 F N 0.697 120.634 119.950 -0.020 0.000 2.457 151 F HA 0.713 5.239 4.527 -0.001 0.000 0.330 151 F C 0.929 176.688 175.800 -0.070 0.000 1.069 151 F CA -0.712 57.277 58.000 -0.019 0.000 1.009 151 F CB 1.347 40.342 39.000 -0.009 0.000 1.276 151 F HN 1.113 nan 8.300 nan 0.000 0.492 152 C N -0.317 119.045 119.300 0.104 0.000 3.173 152 C HA 0.943 5.402 4.460 -0.001 0.000 0.310 152 C C -1.204 173.847 174.990 0.101 0.000 1.306 152 C CA -1.129 57.827 59.018 -0.103 0.000 1.426 152 C CB 1.154 28.481 27.740 -0.689 0.000 1.800 152 C HN 0.728 nan 8.230 nan 0.000 0.470 153 V N 1.359 121.447 119.914 0.289 0.000 2.924 153 V HA 0.433 4.552 4.120 -0.001 0.000 0.300 153 V C -1.566 174.884 176.094 0.593 0.000 1.227 153 V CA 0.148 62.717 62.300 0.448 0.000 0.954 153 V CB 1.888 33.952 31.823 0.401 0.000 1.055 153 V HN 1.080 nan 8.190 nan 0.000 0.429 154 D N 2.740 123.439 120.400 0.499 0.000 2.317 154 D HA 0.216 4.855 4.640 -0.001 0.000 0.252 154 D C 1.249 177.674 176.300 0.207 0.000 1.174 154 D CA 0.541 54.711 54.000 0.282 0.000 0.866 154 D CB 1.997 42.895 40.800 0.163 0.000 1.127 154 D HN 0.650 nan 8.370 nan 0.000 0.467 155 S N 3.443 119.243 115.700 0.166 0.000 2.481 155 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 155 S C 2.134 176.745 174.600 0.019 0.000 0.996 155 S CA 0.116 58.394 58.200 0.129 0.000 0.942 155 S CB -0.191 63.160 63.200 0.252 0.000 0.768 155 S HN 0.618 nan 8.310 nan 0.000 0.520 156 I N 2.100 122.645 120.570 -0.042 0.000 2.179 156 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 156 I C 3.047 179.035 176.117 -0.216 0.000 1.088 156 I CA 1.322 62.549 61.300 -0.122 0.000 1.357 156 I CB -0.676 37.184 38.000 -0.233 0.000 1.051 156 I HN 0.434 nan 8.210 nan 0.000 0.409 157 A N 0.690 123.403 122.820 -0.178 0.000 1.930 157 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 157 A C 2.546 179.734 177.584 -0.661 0.000 1.175 157 A CA 1.661 53.575 52.037 -0.204 0.000 0.627 157 A CB -0.739 18.332 19.000 0.120 0.000 0.815 157 A HN 0.427 nan 8.150 nan 0.000 0.443 158 A N -0.114 122.081 122.820 -1.042 0.000 1.851 158 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 158 A C 2.078 179.191 177.584 -0.785 0.000 1.195 158 A CA 1.668 52.724 52.037 -1.635 0.000 0.622 158 A CB -0.653 17.860 19.000 -0.812 0.000 0.831 158 A HN 0.385 nan 8.150 nan 0.000 0.444 159 L N -0.435 120.589 121.223 -0.331 0.000 2.083 159 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 159 L C 2.421 179.258 176.870 -0.056 0.000 1.083 159 L CA 1.936 56.729 54.840 -0.079 0.000 0.752 159 L CB -1.182 40.915 42.059 0.063 0.000 0.899 159 L HN 0.490 nan 8.230 nan 0.000 0.433 160 K N -0.191 120.105 120.400 -0.174 0.000 2.001 160 K HA -0.210 4.109 4.320 -0.001 0.000 0.214 160 K C 2.156 178.688 176.600 -0.113 0.000 1.050 160 K CA 1.731 57.916 56.287 -0.171 0.000 0.934 160 K CB -0.209 32.080 32.500 -0.353 0.000 0.718 160 K HN 0.275 nan 8.250 nan 0.000 0.443 161 A N 1.568 124.248 122.820 -0.234 0.000 1.869 161 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 161 A C 2.197 179.734 177.584 -0.079 0.000 1.203 161 A CA 1.729 53.664 52.037 -0.169 0.000 0.638 161 A CB -0.942 17.837 19.000 -0.369 0.000 0.831 161 A HN 0.226 nan 8.150 nan 0.000 0.450 162 L N -1.096 120.056 121.223 -0.119 0.000 2.046 162 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 162 L C 2.773 179.732 176.870 0.148 0.000 1.077 162 L CA 1.825 56.678 54.840 0.021 0.000 0.747 162 L CB -0.595 41.499 42.059 0.059 0.000 0.896 162 L HN 0.623 nan 8.230 nan 0.000 0.432 163 E N 0.679 121.000 120.200 0.202 0.000 2.051 163 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 163 E C 1.123 177.823 176.600 0.166 0.000 0.991 163 E CA 1.051 57.604 56.400 0.254 0.000 0.799 163 E CB 0.115 29.923 29.700 0.181 0.000 0.748 163 E HN 0.561 nan 8.360 nan 0.000 0.449 164 Q N 0.561 120.428 119.800 0.112 0.000 2.620 164 Q HA 0.335 4.674 4.340 -0.001 0.000 0.333 164 Q C -0.346 175.697 176.000 0.072 0.000 1.017 164 Q CA -0.527 55.328 55.803 0.086 0.000 0.962 164 Q CB 1.136 29.917 28.738 0.072 0.000 1.297 164 Q HN 0.145 nan 8.270 nan 0.000 0.419 176 S N 0.365 115.929 115.700 -0.226 0.000 2.566 176 S HA 0.148 4.618 4.470 -0.001 0.000 0.280 176 S C 0.081 174.451 174.600 -0.383 0.000 1.343 176 S CA 0.253 58.349 58.200 -0.173 0.000 1.036 176 S CB 0.198 63.346 63.200 -0.087 0.000 0.866 176 S HN 0.250 nan 8.310 nan 0.000 0.526 177 Y N 1.755 122.072 120.300 0.028 0.000 2.719 177 Y HA 0.246 4.795 4.550 -0.001 0.000 0.251 177 Y C 1.136 177.139 175.900 0.173 0.000 1.159 177 Y CA -0.290 57.850 58.100 0.067 0.000 1.166 177 Y CB -0.072 38.411 38.460 0.038 0.000 1.219 177 Y HN 0.715 nan 8.280 nan 0.000 0.551 178 S N -0.446 115.377 115.700 0.204 0.000 2.566 178 S HA -0.030 4.439 4.470 -0.001 0.000 0.280 178 S C 1.346 175.973 174.600 0.045 0.000 1.343 178 S CA -0.501 57.822 58.200 0.206 0.000 1.036 178 S CB 1.025 64.276 63.200 0.086 0.000 0.866 178 S HN 0.412 nan 8.310 nan 0.000 0.526 179 L N 3.351 124.427 121.223 -0.245 0.000 1.990 179 L HA 0.044 4.384 4.340 -0.001 0.000 0.213 179 L C 2.497 179.261 176.870 -0.178 0.000 1.072 179 L CA 2.650 57.192 54.840 -0.497 0.000 0.755 179 L CB -1.525 40.180 42.059 -0.590 0.000 0.889 179 L HN 1.002 nan 8.230 nan 0.000 0.432 180 G N -1.970 106.753 108.800 -0.130 0.000 2.446 180 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 180 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 180 G C 1.586 176.482 174.900 -0.006 0.000 1.168 180 G CA 0.958 46.023 45.100 -0.058 0.000 0.771 180 G HN 0.491 nan 8.290 nan 0.000 0.551 181 S N 0.707 116.385 115.700 -0.038 0.000 2.365 181 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 181 S C 2.284 176.824 174.600 -0.100 0.000 1.039 181 S CA 1.352 59.510 58.200 -0.069 0.000 1.033 181 S CB -0.294 62.850 63.200 -0.093 0.000 0.887 181 S HN 0.404 nan 8.310 nan 0.000 0.447 182 I N -0.205 120.309 120.570 -0.095 0.000 2.179 182 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 182 I C 2.264 178.296 176.117 -0.142 0.000 1.088 182 I CA 1.491 62.708 61.300 -0.138 0.000 1.357 182 I CB -0.438 37.522 38.000 -0.067 0.000 1.051 182 I HN 0.254 nan 8.210 nan 0.000 0.409 183 Y N 1.745 121.959 120.300 -0.143 0.000 2.128 183 Y HA -0.361 4.189 4.550 -0.001 0.000 0.284 183 Y C 3.001 178.883 175.900 -0.031 0.000 1.154 183 Y CA 2.425 60.493 58.100 -0.053 0.000 1.149 183 Y CB -0.428 38.035 38.460 0.004 0.000 0.976 183 Y HN 0.297 nan 8.280 nan 0.000 0.505 184 T N -1.347 113.263 114.554 0.094 0.000 2.951 184 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 184 T C 2.084 176.763 174.700 -0.034 0.000 1.073 184 T CA 1.058 63.189 62.100 0.052 0.000 1.134 184 T CB -0.372 68.536 68.868 0.066 0.000 0.884 184 T HN 0.345 nan 8.240 nan 0.000 0.479 185 R N 0.294 120.719 120.500 -0.125 0.000 2.075 185 R HA 0.097 4.436 4.340 -0.001 0.000 0.232 185 R C 2.468 178.670 176.300 -0.163 0.000 1.126 185 R CA 1.254 57.263 56.100 -0.151 0.000 0.963 185 R CB -0.399 29.768 30.300 -0.223 0.000 0.858 185 R HN 0.455 nan 8.270 nan 0.000 0.435 186 L N -1.211 119.735 121.223 -0.462 0.000 2.072 186 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 186 L C 1.355 177.798 176.870 -0.713 0.000 1.079 186 L CA 1.351 55.680 54.840 -0.852 0.000 0.752 186 L CB -0.199 40.929 42.059 -1.553 0.000 0.906 186 L HN 0.269 nan 8.230 nan 0.000 0.436 187 Y N -3.649 116.513 120.300 -0.231 0.000 2.481 187 Y HA 0.044 4.594 4.550 -0.001 0.000 0.247 187 Y C -0.075 175.821 175.900 -0.006 0.000 1.151 187 Y CA -0.938 57.011 58.100 -0.252 0.000 1.238 187 Y CB 0.574 38.715 38.460 -0.531 0.000 1.179 187 Y HN 0.042 nan 8.280 nan 0.000 0.524 188 W N 1.844 123.098 121.300 -0.076 0.000 5.770 188 W HA -0.234 4.426 4.660 -0.000 0.000 0.389 188 W C -0.575 175.948 176.519 0.007 0.000 1.469 188 W CA -0.046 57.279 57.345 -0.034 0.000 0.975 188 W CB -2.521 26.927 29.460 -0.019 0.000 2.622 188 W HN 0.240 nan 8.180 nan 0.000 1.500 189 Q N -0.669 119.267 119.800 0.227 0.000 2.379 189 Q HA 0.743 5.083 4.340 -0.001 0.000 0.278 189 Q C -0.060 176.108 176.000 0.280 0.000 1.068 189 Q CA -0.638 55.296 55.803 0.218 0.000 0.816 189 Q CB 2.327 31.198 28.738 0.222 0.000 1.387 189 Q HN 0.061 nan 8.270 nan 0.000 0.413 190 A N 2.797 125.733 122.820 0.194 0.000 2.440 190 A HA 0.494 4.814 4.320 -0.001 0.000 0.251 190 A C -2.092 175.565 177.584 0.122 0.000 1.089 190 A CA -0.810 51.312 52.037 0.142 0.000 0.779 190 A CB -0.363 18.670 19.000 0.055 0.000 1.022 190 A HN 0.378 nan 8.150 nan 0.000 0.492 191 P HA 0.306 nan 4.420 nan 0.000 0.274 191 P C -0.071 177.079 177.300 -0.251 0.000 1.246 191 P CA -0.014 62.808 63.100 -0.463 0.000 0.795 191 P CB 0.649 31.972 31.700 -0.629 0.000 1.006 192 T N -3.476 110.919 114.554 -0.265 0.000 2.940 192 T HA 0.358 4.708 4.350 -0.001 0.000 0.288 192 T C -0.290 174.315 174.700 -0.158 0.000 1.033 192 T CA -0.638 61.368 62.100 -0.156 0.000 1.033 192 T CB 0.355 69.161 68.868 -0.103 0.000 1.079 192 T HN 0.424 nan 8.240 nan 0.000 0.496 193 D N 0.180 120.517 120.400 -0.106 0.000 2.708 193 D HA -0.138 4.501 4.640 -0.001 0.000 0.236 193 D C -0.188 176.039 176.300 -0.122 0.000 1.146 193 D CA 0.677 54.625 54.000 -0.087 0.000 0.662 193 D CB -1.843 38.913 40.800 -0.074 0.000 1.059 193 D HN 0.617 nan 8.370 nan 0.000 0.428 194 S N -0.017 115.585 115.700 -0.162 0.000 2.558 194 S HA -0.070 4.399 4.470 -0.001 0.000 0.293 194 S C 0.964 175.446 174.600 -0.197 0.000 1.292 194 S CA 0.213 58.232 58.200 -0.302 0.000 1.063 194 S CB 0.318 63.335 63.200 -0.305 0.000 0.831 194 S HN 0.357 nan 8.310 nan 0.000 0.499 195 H N -1.097 117.942 119.070 -0.053 0.000 2.899 195 H HA -0.142 4.414 4.556 -0.001 0.000 0.282 195 H C 0.486 175.799 175.328 -0.024 0.000 1.198 195 H CA 1.139 57.165 56.048 -0.037 0.000 1.140 195 H CB -2.643 27.098 29.762 -0.035 0.000 1.317 195 H HN 0.747 nan 8.280 nan 0.000 0.375 196 T N -3.657 110.909 114.554 0.019 0.000 2.859 196 T HA 0.773 5.123 4.350 -0.001 0.000 0.281 196 T C 1.382 176.084 174.700 0.003 0.000 1.005 196 T CA -0.243 61.866 62.100 0.015 0.000 1.025 196 T CB 2.475 71.339 68.868 -0.006 0.000 0.977 196 T HN 0.242 nan 8.240 nan 0.000 0.458 197 A N 1.484 124.316 122.820 0.021 0.000 1.877 197 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 197 A C 2.209 179.801 177.584 0.013 0.000 1.186 197 A CA 1.764 53.818 52.037 0.029 0.000 0.620 197 A CB -0.984 18.040 19.000 0.041 0.000 0.822 197 A HN 1.020 nan 8.150 nan 0.000 0.443 198 E N -0.653 119.548 120.200 0.002 0.000 2.072 198 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 198 E C 2.090 178.674 176.600 -0.027 0.000 0.985 198 E CA 0.960 57.358 56.400 -0.004 0.000 0.801 198 E CB -0.424 29.272 29.700 -0.006 0.000 0.750 198 E HN 0.505 nan 8.360 nan 0.000 0.452 199 G N 0.848 109.619 108.800 -0.047 0.000 2.440 199 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 199 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 199 G C 1.190 176.018 174.900 -0.121 0.000 1.154 199 G CA 1.108 46.155 45.100 -0.088 0.000 0.767 199 G HN 0.248 nan 8.290 nan 0.000 0.552 200 D N 0.006 120.343 120.400 -0.106 0.000 2.178 200 D HA -0.051 4.588 4.640 -0.001 0.000 0.202 200 D C 2.701 178.962 176.300 -0.065 0.000 0.974 200 D CA 0.385 54.313 54.000 -0.119 0.000 0.841 200 D CB -0.221 40.522 40.800 -0.093 0.000 0.953 200 D HN 0.206 nan 8.370 nan 0.000 0.478 201 V N 0.905 120.809 119.914 -0.017 0.000 2.427 201 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 201 V C 2.533 178.603 176.094 -0.039 0.000 1.051 201 V CA 0.979 63.296 62.300 0.028 0.000 1.048 201 V CB -0.280 31.588 31.823 0.076 0.000 0.666 201 V HN 0.205 nan 8.190 nan 0.000 0.456 202 L N -0.534 120.650 121.223 -0.065 0.000 2.093 202 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 202 L C 2.568 179.369 176.870 -0.115 0.000 1.085 202 L CA 1.736 56.521 54.840 -0.092 0.000 0.755 202 L CB -0.937 41.074 42.059 -0.079 0.000 0.904 202 L HN 0.348 nan 8.230 nan 0.000 0.435 203 T N 0.293 114.755 114.554 -0.152 0.000 2.777 203 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 203 T C 1.821 176.503 174.700 -0.030 0.000 1.040 203 T CA 1.193 63.185 62.100 -0.180 0.000 1.141 203 T CB -0.197 68.465 68.868 -0.344 0.000 0.868 203 T HN 0.126 nan 8.240 nan 0.000 0.444 204 L N 1.292 122.478 121.223 -0.062 0.000 2.056 204 L HA 0.088 4.427 4.340 -0.001 0.000 0.207 204 L C 2.147 178.935 176.870 -0.135 0.000 1.078 204 L CA 1.359 56.190 54.840 -0.015 0.000 0.749 204 L CB -0.951 41.151 42.059 0.073 0.000 0.901 204 L HN 0.148 nan 8.230 nan 0.000 0.433 205 L N -0.677 120.325 121.223 -0.368 0.000 1.990 205 L HA -0.243 4.096 4.340 -0.001 0.000 0.213 205 L C 2.495 179.225 176.870 -0.233 0.000 1.072 205 L CA 2.328 56.781 54.840 -0.644 0.000 0.755 205 L CB -1.146 40.592 42.059 -0.534 0.000 0.889 205 L HN 0.353 nan 8.230 nan 0.000 0.432 206 S N -0.432 115.238 115.700 -0.051 0.000 2.370 206 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 206 S C 1.978 176.733 174.600 0.257 0.000 1.033 206 S CA 1.771 60.020 58.200 0.083 0.000 1.011 206 S CB -0.473 62.828 63.200 0.169 0.000 0.852 206 S HN 0.507 nan 8.310 nan 0.000 0.457 207 I N 0.740 121.478 120.570 0.280 0.000 2.226 207 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 207 I C 2.073 178.339 176.117 0.248 0.000 1.100 207 I CA 0.804 62.257 61.300 0.254 0.000 1.374 207 I CB -0.333 37.764 38.000 0.163 0.000 1.057 207 I HN 0.346 nan 8.210 nan 0.000 0.413 208 C N 0.119 119.525 119.300 0.177 0.000 2.456 208 C HA -0.083 4.377 4.460 -0.001 0.000 0.279 208 C C 2.480 177.598 174.990 0.213 0.000 1.427 208 C CA 0.480 59.629 59.018 0.218 0.000 1.778 208 C CB -1.124 26.778 27.740 0.271 0.000 1.842 208 C HN 0.508 nan 8.230 nan 0.000 0.531 209 Q N -1.359 118.549 119.800 0.179 0.000 2.403 209 Q HA -0.101 4.239 4.340 -0.001 0.000 0.203 209 Q C 1.708 177.849 176.000 0.235 0.000 0.932 209 Q CA 0.286 56.188 55.803 0.164 0.000 0.945 209 Q CB -0.034 28.762 28.738 0.096 0.000 1.045 209 Q HN 0.830 nan 8.270 nan 0.000 0.511 210 W N 2.117 123.482 121.300 0.107 0.000 2.333 210 W HA -0.156 4.503 4.660 -0.001 0.000 0.316 210 W C 0.150 176.692 176.519 0.040 0.000 1.215 210 W CA 1.311 58.707 57.345 0.085 0.000 1.278 210 W CB 0.368 29.839 29.460 0.018 0.000 1.154 210 W HN -0.273 nan 8.180 nan 0.000 0.486 211 K N -0.073 120.255 120.400 -0.120 0.000 2.920 211 K HA 0.128 4.448 4.320 -0.001 0.000 0.175 211 K C -2.004 174.557 176.600 -0.065 0.000 1.099 211 K CA -1.211 54.900 56.287 -0.293 0.000 0.939 211 K CB 1.804 33.956 32.500 -0.580 0.000 1.148 211 K HN -0.095 nan 8.250 nan 0.000 0.613 212 P HA -0.161 nan 4.420 nan 0.000 0.217 212 P C 0.866 178.199 177.300 0.055 0.000 1.151 212 P CA 1.200 64.341 63.100 0.067 0.000 0.828 212 P CB 0.498 32.241 31.700 0.071 0.000 0.788 213 Q N 0.252 120.062 119.800 0.016 0.000 2.079 213 Q HA -0.049 4.291 4.340 -0.001 0.000 0.200 213 Q C 2.489 178.505 176.000 0.027 0.000 0.974 213 Q CA 2.041 57.853 55.803 0.015 0.000 0.840 213 Q CB -1.099 27.636 28.738 -0.005 0.000 0.898 213 Q HN 0.199 nan 8.270 nan 0.000 0.430 214 A N 0.801 123.626 122.820 0.009 0.000 1.902 214 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 214 A C 1.954 179.608 177.584 0.116 0.000 1.181 214 A CA 0.955 53.015 52.037 0.039 0.000 0.623 214 A CB -0.727 18.260 19.000 -0.022 0.000 0.818 214 A HN 0.404 nan 8.150 nan 0.000 0.443 215 L N -0.247 121.043 121.223 0.111 0.000 1.970 215 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 215 L C 2.463 179.466 176.870 0.221 0.000 1.071 215 L CA 2.067 57.016 54.840 0.181 0.000 0.751 215 L CB -0.853 41.314 42.059 0.179 0.000 0.889 215 L HN 0.454 nan 8.230 nan 0.000 0.432 216 L N -0.213 121.092 121.223 0.137 0.000 2.013 216 L HA -0.337 4.002 4.340 -0.001 0.000 0.212 216 L C 2.794 179.694 176.870 0.051 0.000 1.073 216 L CA 2.074 56.959 54.840 0.075 0.000 0.753 216 L CB -0.495 41.579 42.059 0.024 0.000 0.890 216 L HN 0.492 nan 8.230 nan 0.000 0.432 217 Q N -0.862 118.981 119.800 0.071 0.000 2.084 217 Q HA -0.284 4.055 4.340 -0.001 0.000 0.202 217 Q C 2.154 178.230 176.000 0.126 0.000 0.978 217 Q CA 2.139 57.975 55.803 0.055 0.000 0.844 217 Q CB -0.354 28.424 28.738 0.068 0.000 0.898 217 Q HN 0.547 nan 8.270 nan 0.000 0.426 218 W N -0.043 121.297 121.300 0.065 0.000 2.381 218 W HA -0.157 4.503 4.660 -0.001 0.000 0.301 218 W C 1.805 178.434 176.519 0.183 0.000 1.205 218 W CA 1.465 58.909 57.345 0.164 0.000 1.285 218 W CB -0.134 29.394 29.460 0.113 0.000 1.133 218 W HN -0.022 nan 8.180 nan 0.000 0.521 219 V N 0.913 121.034 119.914 0.345 0.000 2.343 219 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 219 V C 1.873 177.912 176.094 -0.092 0.000 1.051 219 V CA 2.343 64.740 62.300 0.162 0.000 1.036 219 V CB -0.935 30.996 31.823 0.180 0.000 0.654 219 V HN 0.053 nan 8.190 nan 0.000 0.451 220 D N -0.127 120.167 120.400 -0.176 0.000 2.178 220 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 220 D C 2.205 178.409 176.300 -0.160 0.000 0.980 220 D CA 1.151 54.926 54.000 -0.375 0.000 0.842 220 D CB -0.059 40.371 40.800 -0.616 0.000 0.948 220 D HN 0.576 nan 8.370 nan 0.000 0.472 221 E N -1.143 118.922 120.200 -0.225 0.000 2.250 221 E HA -0.017 4.333 4.350 -0.001 0.000 0.192 221 E C 1.040 177.276 176.600 -0.607 0.000 0.986 221 E CA 0.492 56.670 56.400 -0.369 0.000 0.849 221 E CB 0.199 29.629 29.700 -0.451 0.000 0.797 221 E HN 0.411 nan 8.360 nan 0.000 0.482 222 H N -0.710 118.071 119.070 -0.482 0.000 2.986 222 H HA 0.355 4.910 4.556 -0.001 0.000 0.267 222 H C -0.052 175.094 175.328 -0.303 0.000 1.072 222 H CA 0.038 55.743 56.048 -0.572 0.000 1.202 222 H CB 0.858 29.803 29.762 -1.362 0.000 1.535 222 H HN 0.005 nan 8.280 nan 0.000 0.522 223 A N 2.197 124.958 122.820 -0.097 0.000 2.546 223 A HA 0.218 4.537 4.320 -0.001 0.000 0.243 223 A C 0.564 178.246 177.584 0.163 0.000 1.063 223 A CA -0.096 51.974 52.037 0.055 0.000 0.757 223 A CB -0.136 18.867 19.000 0.006 0.000 0.991 223 A HN 0.601 nan 8.150 nan 0.000 0.503 224 R N 2.168 122.791 120.500 0.205 0.000 2.778 224 R HA 0.679 5.019 4.340 -0.001 0.000 0.277 224 R C -3.188 173.199 176.300 0.145 0.000 0.977 224 R CA -2.155 54.056 56.100 0.186 0.000 0.950 224 R CB 0.894 31.240 30.300 0.076 0.000 1.165 224 R HN 0.318 nan 8.270 nan 0.000 0.474 225 P HA -0.039 nan 4.420 nan 0.000 0.264 225 P C -0.340 176.863 177.300 -0.163 0.000 1.193 225 P CA -0.114 62.785 63.100 -0.334 0.000 0.763 225 P CB 0.203 31.695 31.700 -0.346 0.000 0.810 226 F N 3.431 123.208 119.950 -0.287 0.000 2.269 226 F HA -0.210 4.317 4.527 -0.001 0.000 0.301 226 F C 1.996 177.700 175.800 -0.161 0.000 1.082 226 F CA 2.015 59.875 58.000 -0.232 0.000 1.360 226 F CB -0.325 38.532 39.000 -0.239 0.000 1.041 226 F HN 0.273 nan 8.300 nan 0.000 0.512 227 S N -1.433 114.203 115.700 -0.107 0.000 2.547 227 S HA -0.162 4.307 4.470 -0.001 0.000 0.235 227 S C 1.757 176.247 174.600 -0.184 0.000 0.980 227 S CA 1.060 59.179 58.200 -0.135 0.000 0.941 227 S CB -1.397 61.757 63.200 -0.077 0.000 0.763 227 S HN 0.571 nan 8.310 nan 0.000 0.532 228 T N -1.054 113.381 114.554 -0.198 0.000 3.081 228 T HA 0.274 4.623 4.350 -0.001 0.000 0.250 228 T C 0.434 175.017 174.700 -0.195 0.000 1.100 228 T CA -0.272 61.733 62.100 -0.158 0.000 1.038 228 T CB -0.429 68.376 68.868 -0.105 0.000 0.962 228 T HN 0.158 nan 8.240 nan 0.000 0.516 229 V N 2.831 122.543 119.914 -0.336 0.000 2.479 229 V HA 0.199 4.318 4.120 -0.001 0.000 0.281 229 V C 0.485 176.413 176.094 -0.277 0.000 1.031 229 V CA -0.563 61.532 62.300 -0.342 0.000 1.038 229 V CB 0.267 31.721 31.823 -0.614 0.000 0.981 229 V HN 0.427 nan 8.190 nan 0.000 0.478 230 K N 6.609 126.911 120.400 -0.164 0.000 2.326 230 K HA 0.302 4.622 4.320 -0.001 0.000 0.275 230 K C -2.398 174.119 176.600 -0.138 0.000 1.018 230 K CA -1.378 54.832 56.287 -0.128 0.000 0.962 230 K CB 0.457 32.910 32.500 -0.079 0.000 0.953 230 K HN 0.412 nan 8.250 nan 0.000 0.475 231 P HA -0.011 nan 4.420 nan 0.000 0.271 231 P C 0.407 177.616 177.300 -0.152 0.000 1.218 231 P CA -0.115 62.882 63.100 -0.170 0.000 0.780 231 P CB 0.622 32.213 31.700 -0.182 0.000 0.901 232 M N 2.998 122.478 119.600 -0.200 0.000 2.080 232 M HA -0.142 4.338 4.480 -0.001 0.000 0.260 232 M C -0.143 176.155 176.300 -0.002 0.000 1.068 232 M CA 2.046 57.275 55.300 -0.119 0.000 1.109 232 M CB -0.094 32.413 32.600 -0.155 0.000 1.342 232 M HN 0.476 nan 8.290 nan 0.000 0.405 233 Y N -3.150 117.107 120.300 -0.071 0.000 2.670 233 Y HA 0.633 5.182 4.550 -0.001 0.000 0.334 233 Y C -0.203 175.666 175.900 -0.051 0.000 1.185 233 Y CA -1.173 56.895 58.100 -0.054 0.000 1.053 233 Y CB 0.132 38.561 38.460 -0.051 0.000 1.298 233 Y HN 0.326 nan 8.280 nan 0.000 0.459 234 G N 0.000 108.918 108.800 0.197 0.000 5.446 234 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 234 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 234 G CA 0.000 45.173 45.100 0.122 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925