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 2ok7_1_B DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX KKQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYNRX DATA SEQUENCE XXYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNSDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GHKSIRYKVM DILKXXXXXX DATA SEQUENCE XKKKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.357 175.510 -0.255 0.000 1.280 5 N CA 0.000 52.927 53.050 -0.206 0.000 0.885 5 N CB 0.000 38.268 38.487 -0.365 0.000 1.341 6 F N 1.392 121.349 119.950 0.012 0.000 2.746 6 F HA 0.527 5.055 4.527 0.001 0.000 0.320 6 F C -0.108 175.573 175.800 -0.199 0.000 1.097 6 F CA -0.954 56.998 58.000 -0.080 0.000 1.195 6 F CB 0.067 39.053 39.000 -0.023 0.000 1.056 6 F HN -0.128 nan 8.300 nan 0.000 0.562 7 I N 1.240 121.799 120.570 -0.019 0.000 2.618 7 I HA 0.030 4.201 4.170 0.002 0.000 0.284 7 I C 0.431 176.476 176.117 -0.119 0.000 1.146 7 I CA 0.018 61.236 61.300 -0.137 0.000 1.425 7 I CB -0.050 37.907 38.000 -0.072 0.000 1.383 7 I HN 0.132 nan 8.210 nan 0.000 0.562 8 N N 3.950 122.544 118.700 -0.178 0.000 2.735 8 N HA -0.177 4.564 4.740 0.002 0.000 0.248 8 N C 0.619 176.018 175.510 -0.185 0.000 1.083 8 N CA 0.349 53.325 53.050 -0.123 0.000 0.703 8 N CB -0.792 37.683 38.487 -0.020 0.000 1.005 8 N HN 0.498 nan 8.380 nan 0.000 0.550 9 L N -1.167 119.870 121.223 -0.311 0.000 2.079 9 L HA -0.067 4.273 4.340 0.002 0.000 0.210 9 L C 0.569 176.974 176.870 -0.774 0.000 1.081 9 L CA 1.714 56.216 54.840 -0.564 0.000 0.752 9 L CB -0.576 41.037 42.059 -0.743 0.000 0.896 9 L HN 0.339 nan 8.230 nan 0.000 0.433 10 Y N -1.603 118.618 120.300 -0.132 0.000 2.406 10 Y HA 0.489 5.040 4.550 0.001 0.000 0.340 10 Y C 0.681 176.579 175.900 -0.004 0.000 0.975 10 Y CA -1.084 56.988 58.100 -0.048 0.000 1.056 10 Y CB 1.498 39.952 38.460 -0.010 0.000 1.210 10 Y HN -0.121 nan 8.280 nan 0.000 0.448 11 T N -2.903 111.746 114.554 0.157 0.000 2.768 11 T HA 0.376 4.727 4.350 0.002 0.000 0.268 11 T C 0.780 175.543 174.700 0.105 0.000 0.969 11 T CA -0.636 61.541 62.100 0.128 0.000 1.008 11 T CB 0.600 69.518 68.868 0.083 0.000 1.371 11 T HN 0.257 nan 8.240 nan 0.000 0.587 12 V N 1.010 120.971 119.914 0.079 0.000 2.667 12 V HA -0.035 4.086 4.120 0.002 0.000 0.252 12 V C 2.550 178.681 176.094 0.062 0.000 1.065 12 V CA 1.317 63.650 62.300 0.054 0.000 1.083 12 V CB -1.109 30.747 31.823 0.055 0.000 0.692 12 V HN 0.777 nan 8.190 nan 0.000 0.468 13 K N 1.859 122.299 120.400 0.068 0.000 2.148 13 K HA -0.026 4.295 4.320 0.002 0.000 0.204 13 K C 0.535 177.185 176.600 0.084 0.000 1.050 13 K CA 1.185 57.516 56.287 0.073 0.000 0.942 13 K CB -0.092 32.443 32.500 0.058 0.000 0.724 13 K HN 0.690 nan 8.250 nan 0.000 0.446 14 N N 0.523 119.276 118.700 0.089 0.000 2.675 14 N HA 0.201 4.942 4.740 0.002 0.000 0.254 14 N C -3.223 172.368 175.510 0.136 0.000 1.224 14 N CA -1.416 51.703 53.050 0.116 0.000 0.777 14 N CB 1.449 40.020 38.487 0.141 0.000 1.256 14 N HN -0.177 nan 8.380 nan 0.000 0.531 15 P HA 0.250 nan 4.420 nan 0.000 0.279 15 P C -0.356 176.917 177.300 -0.046 0.000 1.252 15 P CA -0.737 62.339 63.100 -0.040 0.000 0.811 15 P CB 1.460 32.999 31.700 -0.268 0.000 1.035 16 L N 1.830 122.929 121.223 -0.206 0.000 2.265 16 L HA 0.331 4.672 4.340 0.002 0.000 0.288 16 L C 0.514 177.236 176.870 -0.247 0.000 1.058 16 L CA -0.390 54.231 54.840 -0.365 0.000 0.809 16 L CB 0.232 41.792 42.059 -0.833 0.000 1.179 16 L HN 0.260 nan 8.230 nan 0.000 0.429 17 K N 5.301 125.575 120.400 -0.210 0.000 2.363 17 K HA 0.267 4.588 4.320 0.002 0.000 0.289 17 K C -1.235 175.167 176.600 -0.331 0.000 1.063 17 K CA -0.262 55.770 56.287 -0.425 0.000 0.967 17 K CB -0.050 32.317 32.500 -0.222 0.000 0.987 17 K HN 0.748 nan 8.250 nan 0.000 0.473 18 C N 3.459 122.526 119.300 -0.389 0.000 2.771 18 C HA 0.569 5.030 4.460 0.002 0.000 0.333 18 C C -0.675 174.176 174.990 -0.232 0.000 1.267 18 C CA -1.113 57.760 59.018 -0.242 0.000 1.721 18 C CB 1.690 29.302 27.740 -0.213 0.000 2.222 18 C HN 0.692 nan 8.230 nan 0.000 0.485 19 K N 1.317 121.620 120.400 -0.161 0.000 2.259 19 K HA 0.545 4.866 4.320 0.002 0.000 0.249 19 K C -0.850 175.670 176.600 -0.134 0.000 0.942 19 K CA -0.447 55.756 56.287 -0.140 0.000 0.816 19 K CB 1.557 33.992 32.500 -0.108 0.000 1.155 19 K HN 0.471 nan 8.250 nan 0.000 0.428 20 I N 3.686 124.174 120.570 -0.137 0.000 2.337 20 I HA 0.008 4.179 4.170 0.002 0.000 0.291 20 I C 1.487 177.537 176.117 -0.111 0.000 1.046 20 I CA 0.093 61.308 61.300 -0.142 0.000 1.324 20 I CB 0.805 38.700 38.000 -0.174 0.000 1.409 20 I HN 0.314 nan 8.210 nan 0.000 0.494 21 V N 5.035 124.892 119.914 -0.095 0.000 2.426 21 V HA 0.041 4.161 4.120 0.002 0.000 0.242 21 V C 0.567 176.627 176.094 -0.056 0.000 1.036 21 V CA 1.303 63.563 62.300 -0.066 0.000 1.044 21 V CB -0.169 31.625 31.823 -0.048 0.000 0.688 21 V HN 0.743 nan 8.190 nan 0.000 0.462 22 D N -1.153 119.213 120.400 -0.057 0.000 2.602 22 D HA 0.398 5.039 4.640 0.002 0.000 0.236 22 D C -1.099 175.170 176.300 -0.051 0.000 1.209 22 D CA -0.571 53.409 54.000 -0.034 0.000 0.831 22 D CB 2.321 43.134 40.800 0.023 0.000 1.478 22 D HN 0.082 nan 8.370 nan 0.000 0.438 23 K N 2.565 122.939 120.400 -0.042 0.000 2.604 23 K HA 0.574 4.895 4.320 0.002 0.000 0.247 23 K C -1.369 175.271 176.600 0.067 0.000 0.956 23 K CA -0.477 55.779 56.287 -0.052 0.000 0.896 23 K CB 0.664 33.039 32.500 -0.208 0.000 1.131 23 K HN 0.375 nan 8.250 nan 0.000 0.440 24 I N 3.283 123.960 120.570 0.179 0.000 2.436 24 I HA 0.185 4.356 4.170 0.002 0.000 0.289 24 I C -0.324 175.902 176.117 0.181 0.000 1.010 24 I CA -1.058 60.343 61.300 0.169 0.000 1.098 24 I CB 1.695 39.773 38.000 0.130 0.000 1.266 24 I HN 0.569 nan 8.210 nan 0.000 0.434 25 N N 6.414 125.178 118.700 0.107 0.000 2.416 25 N HA 0.071 4.812 4.740 0.002 0.000 0.271 25 N C 0.699 176.135 175.510 -0.123 0.000 1.245 25 N CA 0.453 53.443 53.050 -0.101 0.000 0.940 25 N CB 0.657 39.076 38.487 -0.113 0.000 1.175 25 N HN 0.629 nan 8.380 nan 0.000 0.483 26 L N 2.550 123.670 121.223 -0.172 0.000 2.376 26 L HA -0.025 4.316 4.340 0.002 0.000 0.219 26 L C 0.741 177.516 176.870 -0.158 0.000 1.133 26 L CA 0.319 55.040 54.840 -0.198 0.000 0.816 26 L CB -0.150 41.739 42.059 -0.283 0.000 0.933 26 L HN 0.447 nan 8.230 nan 0.000 0.449 27 V N -3.001 116.819 119.914 -0.157 0.000 3.193 27 V HA 0.537 4.658 4.120 0.002 0.000 0.320 27 V C -0.175 175.852 176.094 -0.112 0.000 1.112 27 V CA -1.063 61.162 62.300 -0.125 0.000 1.026 27 V CB 1.863 33.606 31.823 -0.133 0.000 1.128 27 V HN 0.030 nan 8.190 nan 0.000 0.452 28 R N 0.683 121.123 120.500 -0.100 0.000 2.892 28 R HA 0.537 4.878 4.340 0.002 0.000 0.265 28 R C -2.121 174.122 176.300 -0.096 0.000 1.025 28 R CA -1.756 54.290 56.100 -0.089 0.000 0.982 28 R CB 1.833 32.086 30.300 -0.078 0.000 1.185 28 R HN 0.452 nan 8.270 nan 0.000 0.484 29 P HA -0.185 nan 4.420 nan 0.000 0.217 29 P C -0.207 177.034 177.300 -0.097 0.000 1.148 29 P CA 1.496 64.546 63.100 -0.083 0.000 0.834 29 P CB 0.107 31.767 31.700 -0.067 0.000 0.783 30 N N -1.442 117.193 118.700 -0.107 0.000 2.370 30 N HA 0.039 4.780 4.740 0.002 0.000 0.198 30 N C 0.136 175.558 175.510 -0.146 0.000 1.156 30 N CA -0.195 52.781 53.050 -0.123 0.000 0.839 30 N CB 0.011 38.417 38.487 -0.135 0.000 0.989 30 N HN 0.036 nan 8.380 nan 0.000 0.468 31 S N 1.214 116.824 115.700 -0.150 0.000 2.525 31 S HA 0.233 4.704 4.470 0.002 0.000 0.278 31 S C -1.491 172.969 174.600 -0.234 0.000 1.234 31 S CA -1.687 56.401 58.200 -0.187 0.000 1.058 31 S CB 0.902 64.016 63.200 -0.144 0.000 0.983 31 S HN 0.112 nan 8.310 nan 0.000 0.495 32 P HA 0.087 nan 4.420 nan 0.000 0.241 32 P C -0.336 176.836 177.300 -0.213 0.000 1.191 32 P CA 0.277 63.194 63.100 -0.306 0.000 0.771 32 P CB 0.067 31.490 31.700 -0.462 0.000 0.929 33 N N 0.828 119.408 118.700 -0.199 0.000 2.482 33 N HA 0.200 4.941 4.740 0.002 0.000 0.279 33 N C -0.339 175.076 175.510 -0.159 0.000 1.182 33 N CA -0.209 52.747 53.050 -0.156 0.000 0.969 33 N CB 1.433 39.839 38.487 -0.135 0.000 1.201 33 N HN 0.050 nan 8.380 nan 0.000 0.523 34 E N 0.864 120.967 120.200 -0.162 0.000 2.279 34 E HA 0.343 4.694 4.350 0.002 0.000 0.252 34 E C -1.721 174.709 176.600 -0.283 0.000 0.894 34 E CA -0.596 55.659 56.400 -0.241 0.000 0.785 34 E CB 1.238 30.830 29.700 -0.180 0.000 1.237 34 E HN 0.310 nan 8.360 nan 0.000 0.418 35 V N 4.833 124.533 119.914 -0.355 0.000 2.588 35 V HA 0.543 4.664 4.120 0.002 0.000 0.304 35 V C -1.853 174.005 176.094 -0.393 0.000 1.042 35 V CA -0.428 61.705 62.300 -0.278 0.000 0.877 35 V CB 1.111 32.860 31.823 -0.124 0.000 0.996 35 V HN 0.625 nan 8.190 nan 0.000 0.425 36 Y N 4.721 124.974 120.300 -0.077 0.000 2.341 36 Y HA 0.518 5.069 4.550 0.001 0.000 0.337 36 Y C 0.219 176.081 175.900 -0.063 0.000 1.014 36 Y CA -0.318 57.734 58.100 -0.081 0.000 1.111 36 Y CB 1.426 39.814 38.460 -0.120 0.000 1.194 36 Y HN 0.914 nan 8.280 nan 0.000 0.462 37 H N 3.929 123.019 119.070 0.034 0.000 2.690 37 H HA 0.469 5.026 4.556 0.001 0.000 0.314 37 H C -1.320 174.017 175.328 0.015 0.000 1.069 37 H CA -0.263 55.793 56.048 0.014 0.000 1.436 37 H CB 0.442 30.205 29.762 0.001 0.000 1.462 37 H HN 0.587 nan 8.280 nan 0.000 0.511 38 L N 4.708 125.670 121.223 -0.435 0.000 2.322 38 L HA 0.344 4.685 4.340 0.002 0.000 0.281 38 L C 0.154 176.727 176.870 -0.495 0.000 1.014 38 L CA -0.678 53.938 54.840 -0.374 0.000 0.815 38 L CB 1.727 43.610 42.059 -0.293 0.000 1.247 38 L HN 0.651 nan 8.230 nan 0.000 0.421 39 E N 3.486 123.526 120.200 -0.267 0.000 2.200 39 E HA 0.485 4.836 4.350 0.002 0.000 0.283 39 E C -1.131 175.389 176.600 -0.134 0.000 1.015 39 E CA -0.448 55.865 56.400 -0.146 0.000 0.819 39 E CB 1.293 30.989 29.700 -0.006 0.000 1.081 39 E HN 0.434 nan 8.360 nan 0.000 0.397 40 I N 4.217 124.715 120.570 -0.119 0.000 2.410 40 I HA 0.164 4.335 4.170 0.002 0.000 0.286 40 I C -0.148 175.954 176.117 -0.026 0.000 1.009 40 I CA -0.724 60.509 61.300 -0.112 0.000 1.111 40 I CB 1.443 39.334 38.000 -0.183 0.000 1.262 40 I HN 0.358 nan 8.210 nan 0.000 0.443 41 N N 5.229 123.894 118.700 -0.058 0.000 2.422 41 N HA 0.114 4.855 4.740 0.002 0.000 0.264 41 N C 0.090 175.564 175.510 -0.059 0.000 1.063 41 N CA -0.060 52.941 53.050 -0.082 0.000 0.959 41 N CB 0.656 39.084 38.487 -0.098 0.000 1.087 41 N HN 0.674 nan 8.380 nan 0.000 0.483 42 H N 1.118 120.144 119.070 -0.073 0.000 2.785 42 H HA 0.395 4.952 4.556 0.001 0.000 0.268 42 H C -0.122 175.193 175.328 -0.023 0.000 1.153 42 H CA -0.522 55.487 56.048 -0.066 0.000 1.111 42 H CB -0.078 29.662 29.762 -0.037 0.000 1.633 42 H HN 0.393 nan 8.280 nan 0.000 0.576 43 N N 0.987 119.557 118.700 -0.217 0.000 2.693 43 N HA -0.197 4.544 4.740 0.002 0.000 0.249 43 N C 1.398 176.839 175.510 -0.115 0.000 1.119 43 N CA 1.594 54.554 53.050 -0.149 0.000 0.717 43 N CB -1.444 37.008 38.487 -0.058 0.000 1.071 43 N HN 0.980 nan 8.380 nan 0.000 0.555 44 G N -1.796 106.857 108.800 -0.244 0.000 2.184 44 G HA2 -0.330 3.631 3.960 0.002 0.000 0.264 44 G HA3 -0.330 3.631 3.960 0.002 0.000 0.264 44 G C 0.739 175.777 174.900 0.231 0.000 0.975 44 G CA 0.446 45.554 45.100 0.013 0.000 0.642 44 G HN 0.350 nan 8.290 nan 0.000 0.536 45 L N -0.862 120.545 121.223 0.306 0.000 2.341 45 L HA 0.407 4.748 4.340 0.002 0.000 0.214 45 L C 1.259 178.323 176.870 0.324 0.000 1.115 45 L CA 0.571 55.569 54.840 0.263 0.000 0.820 45 L CB -0.827 41.355 42.059 0.204 0.000 0.944 45 L HN 0.352 nan 8.230 nan 0.000 0.452 46 F N 2.116 122.196 119.950 0.217 0.000 2.424 46 F HA 0.235 4.763 4.527 0.001 0.000 0.356 46 F C 0.612 176.375 175.800 -0.062 0.000 1.110 46 F CA -0.363 57.622 58.000 -0.026 0.000 1.161 46 F CB 0.360 39.114 39.000 -0.412 0.000 1.115 46 F HN -0.205 nan 8.300 nan 0.000 0.507 47 K N 7.182 127.304 120.400 -0.463 0.000 2.206 47 K HA 0.371 4.692 4.320 0.002 0.000 0.264 47 K C -1.454 174.857 176.600 -0.482 0.000 0.967 47 K CA -0.628 55.253 56.287 -0.677 0.000 0.844 47 K CB 2.158 33.965 32.500 -1.154 0.000 1.099 47 K HN 0.730 nan 8.250 nan 0.000 0.441 48 Y N -0.705 119.373 120.300 -0.370 0.000 2.641 48 Y HA 0.501 5.053 4.550 0.002 0.000 0.333 48 Y C -1.436 174.665 175.900 0.335 0.000 1.174 48 Y CA -1.279 56.942 58.100 0.202 0.000 1.057 48 Y CB 0.777 39.408 38.460 0.286 0.000 1.322 48 Y HN 0.342 nan 8.280 nan 0.000 0.457 49 L N 1.676 123.159 121.223 0.434 0.000 2.365 49 L HA 0.520 4.861 4.340 0.002 0.000 0.267 49 L C -0.278 176.637 176.870 0.076 0.000 1.033 49 L CA -1.288 53.576 54.840 0.039 0.000 0.802 49 L CB 1.139 43.094 42.059 -0.174 0.000 1.267 49 L HN 0.636 nan 8.230 nan 0.000 0.457 50 E N 0.701 120.930 120.200 0.049 0.000 2.351 50 E HA 0.319 4.670 4.350 0.002 0.000 0.266 50 E C 0.686 177.423 176.600 0.228 0.000 1.031 50 E CA 1.191 57.688 56.400 0.162 0.000 0.911 50 E CB 0.466 30.260 29.700 0.157 0.000 0.986 50 E HN 0.728 nan 8.360 nan 0.000 0.446 51 G N 2.843 111.726 108.800 0.137 0.000 2.176 51 G HA2 -0.283 3.678 3.960 0.002 0.000 0.232 51 G HA3 -0.283 3.678 3.960 0.002 0.000 0.232 51 G C -0.035 174.994 174.900 0.214 0.000 0.986 51 G CA -0.140 45.017 45.100 0.095 0.000 0.643 51 G HN 0.696 nan 8.290 nan 0.000 0.522 52 H N 0.807 120.001 119.070 0.206 0.000 2.790 52 H HA 0.462 5.019 4.556 0.002 0.000 0.358 52 H C 0.870 176.253 175.328 0.092 0.000 1.103 52 H CA 0.838 56.987 56.048 0.170 0.000 1.426 52 H CB 1.017 30.914 29.762 0.226 0.000 1.424 52 H HN 0.211 nan 8.280 nan 0.000 0.599 53 T N 1.726 116.409 114.554 0.216 0.000 2.927 53 T HA 0.423 4.774 4.350 0.002 0.000 0.281 53 T C -0.235 174.554 174.700 0.148 0.000 0.998 53 T CA -0.727 61.439 62.100 0.110 0.000 1.019 53 T CB 0.228 69.114 68.868 0.030 0.000 1.061 53 T HN 0.741 nan 8.240 nan 0.000 0.518 54 C N 1.352 120.722 119.300 0.116 0.000 2.707 54 C HA 0.983 5.443 4.460 0.002 0.000 0.313 54 C C 0.566 175.675 174.990 0.198 0.000 1.209 54 C CA -0.735 58.385 59.018 0.169 0.000 1.635 54 C CB 0.541 28.210 27.740 -0.117 0.000 2.206 54 C HN 1.063 nan 8.230 nan 0.000 0.485 55 G N 1.316 110.279 108.800 0.271 0.000 2.371 55 G HA2 0.680 4.641 3.960 0.002 0.000 0.326 55 G HA3 0.680 4.641 3.960 0.002 0.000 0.326 55 G C -1.044 173.934 174.900 0.130 0.000 1.127 55 G CA -0.665 44.535 45.100 0.168 0.000 0.885 55 G HN 0.899 nan 8.290 nan 0.000 0.477 56 I N 1.398 122.063 120.570 0.158 0.000 2.404 56 I HA 0.323 4.494 4.170 0.002 0.000 0.293 56 I C -0.352 175.802 176.117 0.062 0.000 0.992 56 I CA -0.662 60.705 61.300 0.111 0.000 1.149 56 I CB 2.231 40.327 38.000 0.159 0.000 1.315 56 I HN 0.234 nan 8.210 nan 0.000 0.446 57 I N 8.014 128.579 120.570 -0.008 0.000 2.291 57 I HA 0.284 4.455 4.170 0.002 0.000 0.290 57 I C -2.257 173.687 176.117 -0.288 0.000 1.050 57 I CA -1.850 59.418 61.300 -0.053 0.000 1.245 57 I CB 0.609 38.597 38.000 -0.020 0.000 1.405 57 I HN 0.202 nan 8.210 nan 0.000 0.478 58 P HA 0.029 nan 4.420 nan 0.000 0.268 58 P C -0.767 176.068 177.300 -0.775 0.000 1.204 58 P CA 0.123 62.443 63.100 -1.300 0.000 0.768 58 P CB 0.081 31.212 31.700 -0.950 0.000 0.842 59 Y N -0.981 118.769 120.300 -0.917 0.000 3.491 59 Y HA -0.272 4.279 4.550 0.002 0.000 0.215 59 Y C 0.241 176.061 175.900 -0.133 0.000 1.219 59 Y CA 0.310 58.248 58.100 -0.271 0.000 1.485 59 Y CB -3.097 35.277 38.460 -0.143 0.000 1.450 59 Y HN 0.359 nan 8.280 nan 0.000 0.603 60 Y N 2.028 122.218 120.300 -0.183 0.000 2.442 60 Y HA 0.339 4.890 4.550 0.002 0.000 0.330 60 Y C 0.685 176.404 175.900 -0.301 0.000 1.129 60 Y CA -0.204 57.721 58.100 -0.292 0.000 1.365 60 Y CB 0.405 38.543 38.460 -0.536 0.000 1.233 60 Y HN 0.348 nan 8.280 nan 0.000 0.529 96 K N 1.788 122.166 120.400 -0.037 0.000 2.199 96 K HA 0.025 4.346 4.320 0.002 0.000 0.226 96 K C 0.031 176.620 176.600 -0.018 0.000 1.237 96 K CA 0.473 56.742 56.287 -0.029 0.000 1.170 96 K CB -0.285 32.199 32.500 -0.027 0.000 1.418 96 K HN 0.485 nan 8.250 nan 0.000 0.255 97 Q N 0.583 120.382 119.800 -0.002 0.000 3.825 97 Q HA 0.244 4.584 4.340 0.002 0.000 0.218 97 Q C -0.791 175.248 176.000 0.065 0.000 0.882 97 Q CA -0.257 55.549 55.803 0.005 0.000 0.766 97 Q CB 0.985 29.714 28.738 -0.015 0.000 1.497 97 Q HN 0.676 nan 8.270 nan 0.000 0.428 98 R N 0.946 121.485 120.500 0.065 0.000 2.230 98 R HA 0.545 4.886 4.340 0.002 0.000 0.337 98 R C -0.702 175.653 176.300 0.092 0.000 1.063 98 R CA -0.095 56.076 56.100 0.117 0.000 0.935 98 R CB -0.295 30.091 30.300 0.144 0.000 1.121 98 R HN 0.511 nan 8.270 nan 0.000 0.486 99 C N 2.774 122.153 119.300 0.132 0.000 2.437 99 C HA 0.726 5.187 4.460 0.002 0.000 0.307 99 C C 0.810 175.875 174.990 0.125 0.000 1.093 99 C CA -1.196 57.878 59.018 0.093 0.000 1.463 99 C CB 0.220 27.967 27.740 0.012 0.000 1.926 99 C HN 1.027 nan 8.230 nan 0.000 0.420 100 A N 3.252 126.109 122.820 0.062 0.000 2.371 100 A HA 0.809 5.130 4.320 0.002 0.000 0.257 100 A C -0.048 177.539 177.584 0.006 0.000 1.089 100 A CA -0.092 51.972 52.037 0.045 0.000 0.794 100 A CB 0.490 19.503 19.000 0.023 0.000 1.029 100 A HN 0.812 nan 8.150 nan 0.000 0.488 101 R N 0.624 121.128 120.500 0.007 0.000 2.561 101 R HA 0.537 4.878 4.340 0.002 0.000 0.297 101 R C -1.035 175.061 176.300 -0.340 0.000 0.969 101 R CA -0.317 55.696 56.100 -0.145 0.000 0.879 101 R CB 1.436 31.715 30.300 -0.034 0.000 1.178 101 R HN 0.709 nan 8.270 nan 0.000 0.445 102 L N 3.888 124.813 121.223 -0.497 0.000 2.371 102 L HA 0.432 4.773 4.340 0.002 0.000 0.272 102 L C -0.675 175.699 176.870 -0.828 0.000 1.124 102 L CA -0.236 54.333 54.840 -0.451 0.000 0.816 102 L CB 0.426 42.284 42.059 -0.336 0.000 1.129 102 L HN 0.550 nan 8.230 nan 0.000 0.448 103 Y N 0.186 120.418 120.300 -0.114 0.000 2.433 103 Y HA 0.235 4.786 4.550 0.001 0.000 0.337 103 Y C 0.145 175.971 175.900 -0.124 0.000 1.026 103 Y CA -0.755 57.262 58.100 -0.137 0.000 1.037 103 Y CB 2.171 40.571 38.460 -0.100 0.000 1.245 103 Y HN 0.461 nan 8.280 nan 0.000 0.443 104 S N 3.718 119.421 115.700 0.006 0.000 2.531 104 S HA 0.339 4.810 4.470 0.002 0.000 0.279 104 S C -0.024 174.551 174.600 -0.042 0.000 1.305 104 S CA -0.436 57.747 58.200 -0.027 0.000 1.058 104 S CB 0.025 63.193 63.200 -0.054 0.000 0.899 104 S HN 0.398 nan 8.310 nan 0.000 0.493 105 I N 3.156 123.674 120.570 -0.088 0.000 2.396 105 I HA 0.063 4.234 4.170 0.002 0.000 0.289 105 I C 1.055 177.089 176.117 -0.139 0.000 1.056 105 I CA -0.099 61.097 61.300 -0.173 0.000 1.365 105 I CB 0.948 38.731 38.000 -0.362 0.000 1.407 105 I HN 0.695 nan 8.210 nan 0.000 0.509 106 S N 2.522 118.146 115.700 -0.126 0.000 2.582 106 S HA 0.178 4.648 4.470 0.002 0.000 0.234 106 S C 0.426 174.924 174.600 -0.169 0.000 0.961 106 S CA -0.621 57.465 58.200 -0.189 0.000 0.953 106 S CB -0.279 62.798 63.200 -0.205 0.000 0.800 106 S HN 0.665 nan 8.310 nan 0.000 0.471 107 S N 0.521 116.192 115.700 -0.048 0.000 2.726 107 S HA 0.748 5.219 4.470 0.002 0.000 0.308 107 S C -0.200 174.497 174.600 0.161 0.000 1.115 107 S CA -0.697 57.538 58.200 0.058 0.000 0.965 107 S CB 1.468 64.736 63.200 0.113 0.000 1.145 107 S HN 0.181 nan 8.310 nan 0.000 0.532 108 S N -0.768 115.033 115.700 0.168 0.000 2.672 108 S HA 0.314 4.784 4.470 0.002 0.000 0.276 108 S C 0.975 175.664 174.600 0.147 0.000 1.207 108 S CA -0.685 57.602 58.200 0.146 0.000 1.002 108 S CB 0.137 63.406 63.200 0.116 0.000 0.998 108 S HN 0.766 nan 8.310 nan 0.000 0.542 109 N N 1.540 120.230 118.700 -0.018 0.000 2.289 109 N HA -0.130 4.611 4.740 0.002 0.000 0.184 109 N C 1.522 177.011 175.510 -0.035 0.000 1.016 109 N CA 1.164 54.108 53.050 -0.177 0.000 0.872 109 N CB -0.146 38.211 38.487 -0.216 0.000 0.973 109 N HN 0.693 nan 8.380 nan 0.000 0.433 110 N N 0.547 119.260 118.700 0.022 0.000 2.409 110 N HA -0.078 4.663 4.740 0.002 0.000 0.179 110 N C 0.108 175.654 175.510 0.059 0.000 1.032 110 N CA 0.327 53.399 53.050 0.036 0.000 0.898 110 N CB -0.013 38.497 38.487 0.038 0.000 0.971 110 N HN 0.200 nan 8.380 nan 0.000 0.441 111 M N 1.309 120.966 119.600 0.095 0.000 2.217 111 M HA 0.114 4.595 4.480 0.002 0.000 0.352 111 M C 1.809 178.179 176.300 0.117 0.000 1.376 111 M CA 0.184 55.547 55.300 0.106 0.000 1.107 111 M CB 1.069 33.752 32.600 0.139 0.000 1.723 111 M HN 0.276 nan 8.290 nan 0.000 0.461 112 E N 3.625 123.860 120.200 0.059 0.000 2.058 112 E HA -0.135 4.216 4.350 0.002 0.000 0.194 112 E C 0.491 177.083 176.600 -0.013 0.000 0.997 112 E CA 1.511 57.913 56.400 0.004 0.000 0.801 112 E CB -0.454 29.226 29.700 -0.034 0.000 0.746 112 E HN 0.746 nan 8.360 nan 0.000 0.450 113 N N -0.447 118.279 118.700 0.043 0.000 2.489 113 N HA 0.525 5.266 4.740 0.002 0.000 0.284 113 N C -0.194 175.426 175.510 0.183 0.000 1.158 113 N CA -0.487 52.613 53.050 0.083 0.000 0.965 113 N CB 1.567 40.069 38.487 0.026 0.000 1.195 113 N HN 0.429 nan 8.380 nan 0.000 0.506 114 L N -1.798 119.524 121.223 0.164 0.000 2.344 114 L HA 0.748 5.089 4.340 0.002 0.000 0.272 114 L C 0.060 176.867 176.870 -0.105 0.000 1.035 114 L CA -0.380 54.462 54.840 0.003 0.000 0.807 114 L CB 1.372 43.282 42.059 -0.249 0.000 1.237 114 L HN 0.190 nan 8.230 nan 0.000 0.442 115 S N 1.022 116.653 115.700 -0.116 0.000 2.537 115 S HA 0.876 5.347 4.470 0.002 0.000 0.301 115 S C -0.807 173.686 174.600 -0.178 0.000 1.092 115 S CA -0.588 57.521 58.200 -0.152 0.000 1.048 115 S CB 1.995 65.241 63.200 0.076 0.000 1.053 115 S HN 0.681 nan 8.310 nan 0.000 0.501 116 V N 0.874 120.658 119.914 -0.217 0.000 3.147 116 V HA 0.868 4.989 4.120 0.002 0.000 0.306 116 V C -1.606 174.463 176.094 -0.041 0.000 1.209 116 V CA -0.543 61.684 62.300 -0.122 0.000 1.023 116 V CB 2.239 33.944 31.823 -0.197 0.000 1.059 116 V HN 1.034 nan 8.190 nan 0.000 0.435 117 A N 5.479 128.326 122.820 0.045 0.000 2.385 117 A HA 0.876 5.197 4.320 0.002 0.000 0.290 117 A C -1.310 176.299 177.584 0.042 0.000 1.094 117 A CA -0.309 51.777 52.037 0.082 0.000 0.729 117 A CB 0.959 20.081 19.000 0.203 0.000 1.194 117 A HN 0.697 nan 8.150 nan 0.000 0.442 118 I N 2.307 122.867 120.570 -0.017 0.000 2.439 118 I HA 0.300 4.470 4.170 0.002 0.000 0.285 118 I C 0.143 176.284 176.117 0.040 0.000 1.021 118 I CA -0.498 60.783 61.300 -0.031 0.000 1.091 118 I CB 1.998 39.840 38.000 -0.263 0.000 1.242 118 I HN 0.689 nan 8.210 nan 0.000 0.439 119 K N 6.583 127.042 120.400 0.100 0.000 2.368 119 K HA 0.302 4.623 4.320 0.002 0.000 0.282 119 K C -0.563 176.070 176.600 0.055 0.000 1.035 119 K CA -0.357 55.942 56.287 0.019 0.000 0.973 119 K CB 0.655 33.143 32.500 -0.020 0.000 0.957 119 K HN 0.435 nan 8.250 nan 0.000 0.474 120 I N 5.733 126.312 120.570 0.016 0.000 2.304 120 I HA 0.115 4.286 4.170 0.002 0.000 0.291 120 I C 0.334 176.512 176.117 0.101 0.000 1.018 120 I CA -0.358 61.027 61.300 0.141 0.000 1.260 120 I CB 0.647 38.761 38.000 0.189 0.000 1.390 120 I HN 0.575 nan 8.210 nan 0.000 0.475 121 H N 6.308 125.526 119.070 0.247 0.000 2.620 121 H HA 0.378 4.935 4.556 0.001 0.000 0.313 121 H C -0.194 175.275 175.328 0.235 0.000 1.075 121 H CA -0.179 56.005 56.048 0.226 0.000 1.397 121 H CB 1.681 31.583 29.762 0.233 0.000 1.446 121 H HN 0.395 nan 8.280 nan 0.000 0.493 122 K N 3.197 123.731 120.400 0.223 0.000 2.316 122 K HA 0.325 4.646 4.320 0.002 0.000 0.251 122 K C -1.109 175.594 176.600 0.171 0.000 0.934 122 K CA -0.806 55.504 56.287 0.038 0.000 0.802 122 K CB 2.379 34.814 32.500 -0.109 0.000 1.171 122 K HN 0.508 nan 8.250 nan 0.000 0.426 123 Y N -1.008 119.250 120.300 -0.069 0.000 2.689 123 Y HA 0.524 5.074 4.550 0.001 0.000 0.333 123 Y C -0.876 174.985 175.900 -0.064 0.000 1.190 123 Y CA -1.147 56.932 58.100 -0.034 0.000 1.063 123 Y CB 1.218 39.682 38.460 0.008 0.000 1.294 123 Y HN 0.666 nan 8.280 nan 0.000 0.466 134 N N 1.397 119.693 118.700 -0.673 0.000 2.430 134 N HA 0.616 5.357 4.740 0.002 0.000 0.298 134 N C -1.272 173.715 175.510 -0.872 0.000 1.130 134 N CA -0.441 52.134 53.050 -0.791 0.000 0.894 134 N CB 1.593 39.331 38.487 -1.249 0.000 1.209 134 N HN 0.609 nan 8.380 nan 0.000 0.503 135 Y N -0.786 119.416 120.300 -0.162 0.000 2.509 135 Y HA 0.444 4.995 4.550 0.002 0.000 0.341 135 Y C 1.262 177.360 175.900 0.331 0.000 1.038 135 Y CA -0.912 57.251 58.100 0.105 0.000 1.089 135 Y CB 1.118 39.645 38.460 0.112 0.000 1.241 135 Y HN 0.490 nan 8.280 nan 0.000 0.468 136 G N 0.231 109.363 108.800 0.554 0.000 2.690 136 G HA2 -0.132 3.829 3.960 0.002 0.000 0.239 136 G HA3 -0.132 3.829 3.960 0.002 0.000 0.239 136 G C 0.257 175.415 174.900 0.431 0.000 1.233 136 G CA 0.021 45.394 45.100 0.454 0.000 0.847 136 G HN 0.832 nan 8.290 nan 0.000 0.588 137 Y N 0.452 120.911 120.300 0.264 0.000 2.089 137 Y HA -0.203 4.348 4.550 0.001 0.000 0.282 137 Y C 2.784 178.861 175.900 0.294 0.000 1.139 137 Y CA 2.073 60.334 58.100 0.267 0.000 1.123 137 Y CB -0.643 37.931 38.460 0.191 0.000 0.980 137 Y HN 0.457 nan 8.280 nan 0.000 0.493 138 C N -0.424 118.992 119.300 0.194 0.000 2.440 138 C HA -0.095 4.365 4.460 0.002 0.000 0.278 138 C C 2.944 178.031 174.990 0.161 0.000 1.295 138 C CA 1.595 60.688 59.018 0.125 0.000 1.738 138 C CB -1.506 26.403 27.740 0.281 0.000 1.987 138 C HN 0.714 nan 8.230 nan 0.000 0.492 139 S N 0.400 116.239 115.700 0.232 0.000 2.387 139 S HA -0.122 4.349 4.470 0.002 0.000 0.230 139 S C 1.884 176.527 174.600 0.072 0.000 1.035 139 S CA 1.716 60.045 58.200 0.216 0.000 1.014 139 S CB -0.649 62.775 63.200 0.373 0.000 0.836 139 S HN 0.842 nan 8.310 nan 0.000 0.466 140 G N 0.125 108.979 108.800 0.090 0.000 2.430 140 G HA2 -0.089 3.872 3.960 0.002 0.000 0.216 140 G HA3 -0.089 3.872 3.960 0.002 0.000 0.216 140 G C 1.178 176.026 174.900 -0.087 0.000 1.146 140 G CA 0.285 45.340 45.100 -0.076 0.000 0.793 140 G HN 0.515 nan 8.290 nan 0.000 0.537 141 F N 1.482 121.279 119.950 -0.255 0.000 2.134 141 F HA 0.038 4.566 4.527 0.001 0.000 0.299 141 F C 2.189 177.760 175.800 -0.381 0.000 1.097 141 F CA 1.089 58.763 58.000 -0.543 0.000 1.264 141 F CB -0.124 38.298 39.000 -0.962 0.000 1.001 141 F HN 0.096 nan 8.300 nan 0.000 0.479 142 I N 0.127 120.389 120.570 -0.513 0.000 2.500 142 I HA -0.189 3.982 4.170 0.002 0.000 0.252 142 I C 2.473 178.281 176.117 -0.515 0.000 1.142 142 I CA 0.713 61.663 61.300 -0.583 0.000 1.451 142 I CB -0.574 37.224 38.000 -0.337 0.000 1.093 142 I HN -0.021 nan 8.210 nan 0.000 0.430 143 K N 1.051 121.222 120.400 -0.383 0.000 2.044 143 K HA -0.174 4.147 4.320 0.002 0.000 0.210 143 K C 1.425 177.782 176.600 -0.405 0.000 1.049 143 K CA 1.532 57.588 56.287 -0.385 0.000 0.927 143 K CB -0.285 31.906 32.500 -0.516 0.000 0.713 143 K HN 0.353 nan 8.250 nan 0.000 0.443 144 N N 0.589 119.064 118.700 -0.375 0.000 2.398 144 N HA 0.001 4.742 4.740 0.002 0.000 0.188 144 N C 0.336 175.642 175.510 -0.340 0.000 1.122 144 N CA 0.055 52.931 53.050 -0.290 0.000 0.866 144 N CB 0.227 38.615 38.487 -0.165 0.000 0.970 144 N HN 0.139 nan 8.380 nan 0.000 0.462 145 L N 1.781 122.705 121.223 -0.499 0.000 2.584 145 L HA -0.016 4.325 4.340 0.002 0.000 0.272 145 L C 0.603 177.261 176.870 -0.352 0.000 1.195 145 L CA 0.625 55.164 54.840 -0.502 0.000 0.920 145 L CB 0.335 42.014 42.059 -0.634 0.000 1.173 145 L HN -0.136 nan 8.230 nan 0.000 0.489 146 K N 3.241 123.488 120.400 -0.256 0.000 2.095 146 K HA 0.391 4.712 4.320 0.002 0.000 0.252 146 K C -0.459 176.039 176.600 -0.170 0.000 0.977 146 K CA -1.119 55.055 56.287 -0.187 0.000 0.900 146 K CB 1.689 34.112 32.500 -0.130 0.000 1.060 146 K HN 0.266 nan 8.250 nan 0.000 0.449 147 I N 3.121 123.607 120.570 -0.139 0.000 2.683 147 I HA -0.172 3.999 4.170 0.002 0.000 0.286 147 I C 1.228 177.288 176.117 -0.095 0.000 1.175 147 I CA 1.222 62.453 61.300 -0.115 0.000 1.429 147 I CB -0.342 37.604 38.000 -0.090 0.000 1.371 147 I HN 0.768 nan 8.210 nan 0.000 0.569 148 N N 2.619 121.262 118.700 -0.094 0.000 2.878 148 N HA -0.192 4.549 4.740 0.002 0.000 0.247 148 N C -0.385 175.078 175.510 -0.079 0.000 1.021 148 N CA 0.397 53.399 53.050 -0.080 0.000 0.873 148 N CB -0.564 37.887 38.487 -0.061 0.000 1.128 148 N HN 0.628 nan 8.380 nan 0.000 0.571 149 D N 1.294 121.636 120.400 -0.097 0.000 2.357 149 D HA 0.140 4.781 4.640 0.002 0.000 0.242 149 D C 0.068 176.319 176.300 -0.082 0.000 1.153 149 D CA 0.330 54.283 54.000 -0.078 0.000 0.918 149 D CB 0.459 41.195 40.800 -0.107 0.000 1.181 149 D HN 0.080 nan 8.370 nan 0.000 0.435 150 D N 0.558 120.936 120.400 -0.037 0.000 2.345 150 D HA 0.348 4.989 4.640 0.002 0.000 0.247 150 D C -0.086 176.176 176.300 -0.062 0.000 1.108 150 D CA 0.091 54.029 54.000 -0.104 0.000 0.894 150 D CB 1.033 41.810 40.800 -0.038 0.000 1.203 150 D HN 0.219 nan 8.370 nan 0.000 0.430 151 I N 1.646 122.072 120.570 -0.241 0.000 2.607 151 I HA 0.232 4.403 4.170 0.002 0.000 0.290 151 I C -1.646 174.283 176.117 -0.313 0.000 1.129 151 I CA -0.801 60.448 61.300 -0.084 0.000 1.042 151 I CB 1.301 39.268 38.000 -0.056 0.000 1.242 151 I HN 0.170 nan 8.210 nan 0.000 0.421 152 Y N 7.268 127.532 120.300 -0.061 0.000 2.334 152 Y HA 0.504 5.055 4.550 0.002 0.000 0.336 152 Y C -0.589 175.209 175.900 -0.171 0.000 0.960 152 Y CA -0.756 57.242 58.100 -0.171 0.000 1.164 152 Y CB 1.251 39.522 38.460 -0.315 0.000 1.155 152 Y HN 0.213 nan 8.280 nan 0.000 0.478 153 L N 3.454 124.631 121.223 -0.077 0.000 2.331 153 L HA 0.521 4.862 4.340 0.002 0.000 0.275 153 L C 0.326 177.249 176.870 0.089 0.000 1.022 153 L CA -0.532 54.270 54.840 -0.064 0.000 0.812 153 L CB 1.947 43.836 42.059 -0.283 0.000 1.257 153 L HN 0.676 nan 8.230 nan 0.000 0.435 154 T N -1.099 113.575 114.554 0.200 0.000 2.859 154 T HA 0.638 4.989 4.350 0.002 0.000 0.281 154 T C 0.493 175.394 174.700 0.335 0.000 1.005 154 T CA -0.580 61.698 62.100 0.296 0.000 1.025 154 T CB 1.782 70.841 68.868 0.318 0.000 0.977 154 T HN 0.713 nan 8.240 nan 0.000 0.458 155 G N 1.202 110.099 108.800 0.161 0.000 2.750 155 G HA2 0.437 4.398 3.960 0.002 0.000 0.250 155 G HA3 0.437 4.398 3.960 0.002 0.000 0.250 155 G C 0.517 175.062 174.900 -0.592 0.000 1.230 155 G CA -0.475 44.484 45.100 -0.235 0.000 0.883 155 G HN 1.350 nan 8.290 nan 0.000 0.573 156 A N 0.389 122.851 122.820 -0.598 0.000 2.587 156 A HA 0.368 4.689 4.320 0.002 0.000 0.235 156 A C 0.182 177.321 177.584 -0.742 0.000 1.044 156 A CA 0.466 52.187 52.037 -0.526 0.000 0.754 156 A CB -0.145 18.599 19.000 -0.426 0.000 0.968 156 A HN 0.734 nan 8.150 nan 0.000 0.509 157 H N 0.319 119.196 119.070 -0.323 0.000 2.768 157 H HA 0.641 5.198 4.556 0.002 0.000 0.371 157 H C 0.592 175.739 175.328 -0.302 0.000 1.151 157 H CA 0.390 56.264 56.048 -0.290 0.000 1.165 157 H CB 1.623 31.308 29.762 -0.129 0.000 1.722 157 H HN 1.653 nan 8.280 nan 0.000 0.543 158 G N 0.567 109.208 108.800 -0.264 0.000 2.712 158 G HA2 -0.212 3.749 3.960 0.002 0.000 0.683 158 G HA3 -0.212 3.749 3.960 0.002 0.000 0.683 158 G C -1.141 173.564 174.900 -0.326 0.000 1.320 158 G CA -0.378 44.603 45.100 -0.198 0.000 0.847 158 G HN 0.616 nan 8.290 nan 0.000 0.553 159 Y N -1.410 119.119 120.300 0.381 0.000 2.738 159 Y HA 0.380 4.931 4.550 0.001 0.000 0.249 159 Y C 0.970 177.104 175.900 0.390 0.000 1.157 159 Y CA -0.636 57.676 58.100 0.353 0.000 1.189 159 Y CB 0.647 39.264 38.460 0.263 0.000 1.262 159 Y HN 0.468 nan 8.280 nan 0.000 0.554 160 F N 3.331 123.483 119.950 0.337 0.000 2.662 160 F HA 0.270 4.798 4.527 0.002 0.000 0.365 160 F C -0.137 175.873 175.800 0.349 0.000 1.222 160 F CA -0.436 57.778 58.000 0.355 0.000 1.315 160 F CB -0.653 38.525 39.000 0.296 0.000 1.711 160 F HN 0.052 nan 8.300 nan 0.000 0.651 161 N N 2.628 121.418 118.700 0.150 0.000 2.328 161 N HA 0.383 5.124 4.740 0.002 0.000 0.299 161 N C -0.693 174.670 175.510 -0.246 0.000 1.179 161 N CA -0.699 52.339 53.050 -0.021 0.000 0.793 161 N CB 2.055 40.516 38.487 -0.044 0.000 1.366 161 N HN 0.169 nan 8.380 nan 0.000 0.493 162 L N 1.705 122.625 121.223 -0.505 0.000 2.485 162 L HA 0.182 4.522 4.340 0.002 0.000 0.275 162 L C -1.746 175.033 176.870 -0.152 0.000 1.207 162 L CA -1.174 53.375 54.840 -0.485 0.000 0.855 162 L CB -0.276 41.422 42.059 -0.603 0.000 1.114 162 L HN 0.247 nan 8.230 nan 0.000 0.485 163 P HA 0.038 nan 4.420 nan 0.000 0.269 163 P C 0.187 177.490 177.300 0.006 0.000 1.209 163 P CA -0.381 62.741 63.100 0.036 0.000 0.776 163 P CB 0.348 32.106 31.700 0.096 0.000 0.876 164 N N 1.703 120.403 118.700 0.000 0.000 2.364 164 N HA -0.157 4.584 4.740 0.002 0.000 0.183 164 N C 0.105 175.612 175.510 -0.004 0.000 1.022 164 N CA 1.177 54.219 53.050 -0.013 0.000 0.883 164 N CB -0.431 38.047 38.487 -0.015 0.000 0.965 164 N HN 0.383 nan 8.380 nan 0.000 0.438 165 D N 1.015 121.420 120.400 0.008 0.000 2.349 165 D HA 0.155 4.796 4.640 0.002 0.000 0.224 165 D C 1.783 178.100 176.300 0.028 0.000 1.029 165 D CA 0.245 54.251 54.000 0.010 0.000 0.879 165 D CB 0.019 40.821 40.800 0.002 0.000 0.906 165 D HN 0.325 nan 8.370 nan 0.000 0.528 166 A N 1.434 124.281 122.820 0.046 0.000 1.870 166 A HA -0.240 4.081 4.320 0.002 0.000 0.219 166 A C 2.154 179.828 177.584 0.150 0.000 1.224 166 A CA 1.451 53.552 52.037 0.106 0.000 0.650 166 A CB -0.828 18.224 19.000 0.087 0.000 0.836 166 A HN 0.296 nan 8.150 nan 0.000 0.454 167 I N -1.252 119.377 120.570 0.099 0.000 2.761 167 I HA -0.172 3.999 4.170 0.002 0.000 0.261 167 I C 2.473 178.660 176.117 0.116 0.000 1.198 167 I CA 0.979 62.380 61.300 0.167 0.000 1.482 167 I CB -0.351 37.690 38.000 0.068 0.000 1.100 167 I HN 0.248 nan 8.210 nan 0.000 0.445 168 Q N 1.186 121.023 119.800 0.061 0.000 2.033 168 Q HA -0.010 4.331 4.340 0.002 0.000 0.196 168 Q C 1.827 177.833 176.000 0.009 0.000 0.970 168 Q CA 1.251 57.070 55.803 0.027 0.000 0.828 168 Q CB -0.028 28.718 28.738 0.013 0.000 0.895 168 Q HN 0.229 nan 8.270 nan 0.000 0.440 169 K N 0.650 121.053 120.400 0.004 0.000 2.404 169 K HA 0.142 4.463 4.320 0.002 0.000 0.194 169 K C -0.328 176.239 176.600 -0.054 0.000 1.023 169 K CA -0.047 56.222 56.287 -0.029 0.000 1.094 169 K CB 0.222 32.700 32.500 -0.037 0.000 0.841 169 K HN 0.229 nan 8.250 nan 0.000 0.523 170 N N 2.308 120.988 118.700 -0.034 0.000 2.725 170 N HA -0.123 4.618 4.740 0.002 0.000 0.251 170 N C -0.606 174.818 175.510 -0.142 0.000 1.031 170 N CA 1.287 54.255 53.050 -0.137 0.000 0.720 170 N CB -1.687 36.657 38.487 -0.239 0.000 0.930 170 N HN 0.393 nan 8.380 nan 0.000 0.543 171 T N -1.219 113.287 114.554 -0.080 0.000 2.902 171 T HA 0.158 4.509 4.350 0.002 0.000 0.301 171 T C 0.630 174.975 174.700 -0.591 0.000 1.012 171 T CA -0.507 61.399 62.100 -0.323 0.000 1.151 171 T CB 1.151 69.787 68.868 -0.387 0.000 0.946 171 T HN 0.075 nan 8.240 nan 0.000 0.542 172 N N 1.937 120.351 118.700 -0.477 0.000 2.530 172 N HA 0.450 5.191 4.740 0.002 0.000 0.277 172 N C -0.920 174.225 175.510 -0.609 0.000 1.168 172 N CA -0.262 52.570 53.050 -0.364 0.000 0.979 172 N CB 0.486 38.924 38.487 -0.082 0.000 1.141 172 N HN 0.631 nan 8.380 nan 0.000 0.459 173 F N 0.603 120.474 119.950 -0.132 0.000 2.556 173 F HA 0.500 5.027 4.527 0.001 0.000 0.314 173 F C 0.089 175.642 175.800 -0.412 0.000 1.106 173 F CA -0.853 56.950 58.000 -0.327 0.000 0.911 173 F CB 1.658 40.196 39.000 -0.770 0.000 1.190 173 F HN 0.109 nan 8.300 nan 0.000 0.448 174 I N 3.910 124.489 120.570 0.015 0.000 2.355 174 I HA 0.330 4.501 4.170 0.002 0.000 0.288 174 I C -1.088 175.110 176.117 0.135 0.000 0.999 174 I CA -0.357 60.997 61.300 0.089 0.000 1.163 174 I CB 0.973 39.161 38.000 0.313 0.000 1.316 174 I HN 0.439 nan 8.210 nan 0.000 0.454 175 F N 6.869 126.866 119.950 0.078 0.000 2.444 175 F HA 0.562 5.090 4.527 0.001 0.000 0.342 175 F C 0.064 175.801 175.800 -0.104 0.000 1.121 175 F CA -0.905 56.878 58.000 -0.363 0.000 0.997 175 F CB 1.447 39.817 39.000 -1.050 0.000 1.130 175 F HN 0.199 nan 8.300 nan 0.000 0.454 176 I N 3.552 124.299 120.570 0.296 0.000 2.389 176 I HA 0.644 4.815 4.170 0.002 0.000 0.288 176 I C -0.390 176.071 176.117 0.572 0.000 0.999 176 I CA -0.476 61.073 61.300 0.415 0.000 1.129 176 I CB 1.594 39.792 38.000 0.330 0.000 1.288 176 I HN 0.643 nan 8.210 nan 0.000 0.444 177 A N 4.005 127.152 122.820 0.545 0.000 2.435 177 A HA 0.914 5.235 4.320 0.002 0.000 0.304 177 A C -0.386 177.497 177.584 0.497 0.000 1.064 177 A CA -0.572 51.804 52.037 0.565 0.000 0.727 177 A CB 1.692 21.031 19.000 0.564 0.000 1.284 177 A HN 0.648 nan 8.150 nan 0.000 0.415 178 T N -0.673 114.085 114.554 0.341 0.000 2.861 178 T HA 0.688 5.039 4.350 0.002 0.000 0.287 178 T C 0.886 175.737 174.700 0.250 0.000 1.003 178 T CA 0.320 62.561 62.100 0.236 0.000 0.977 178 T CB 1.176 70.069 68.868 0.041 0.000 0.996 178 T HN 2.565 nan 8.240 nan 0.000 0.448 179 G N 3.141 112.079 108.800 0.230 0.000 2.665 179 G HA2 -0.422 3.539 3.960 0.002 0.000 0.326 179 G HA3 -0.422 3.539 3.960 0.002 0.000 0.326 179 G C 1.247 176.354 174.900 0.344 0.000 1.231 179 G CA 1.792 47.027 45.100 0.225 0.000 0.992 179 G HN 1.878 nan 8.290 nan 0.000 0.549 180 T N -0.520 114.207 114.554 0.287 0.000 3.072 180 T HA 0.270 4.621 4.350 0.002 0.000 0.266 180 T C 2.354 177.234 174.700 0.300 0.000 1.127 180 T CA 1.484 63.768 62.100 0.307 0.000 1.107 180 T CB -0.366 68.710 68.868 0.346 0.000 0.910 180 T HN 1.665 nan 8.240 nan 0.000 0.513 181 G N 1.012 109.980 108.800 0.280 0.000 2.653 181 G HA2 -0.027 3.934 3.960 0.002 0.000 0.212 181 G HA3 -0.027 3.934 3.960 0.002 0.000 0.212 181 G C 1.186 176.071 174.900 -0.025 0.000 1.138 181 G CA 0.191 45.376 45.100 0.142 0.000 0.782 181 G HN 0.523 nan 8.290 nan 0.000 0.535 182 I N 0.595 121.197 120.570 0.053 0.000 2.617 182 I HA -0.039 4.132 4.170 0.002 0.000 0.256 182 I C 2.699 178.720 176.117 -0.161 0.000 1.167 182 I CA 0.809 62.045 61.300 -0.107 0.000 1.469 182 I CB -0.062 37.762 38.000 -0.294 0.000 1.098 182 I HN 0.090 nan 8.210 nan 0.000 0.436 183 S N 2.011 117.682 115.700 -0.049 0.000 2.378 183 S HA -0.162 4.309 4.470 0.002 0.000 0.229 183 S C -0.453 173.938 174.600 -0.348 0.000 1.052 183 S CA 2.178 60.323 58.200 -0.093 0.000 1.084 183 S CB -1.794 61.429 63.200 0.040 0.000 0.950 183 S HN 0.456 nan 8.310 nan 0.000 0.440 184 P HA -0.070 nan 4.420 nan 0.000 0.221 184 P C 0.729 177.200 177.300 -1.382 0.000 1.150 184 P CA 1.184 63.800 63.100 -0.807 0.000 0.800 184 P CB -0.224 31.110 31.700 -0.610 0.000 0.787 185 Y N -0.757 118.957 120.300 -0.976 0.000 2.395 185 Y HA -0.036 4.515 4.550 0.001 0.000 0.293 185 Y C 2.578 178.038 175.900 -0.733 0.000 1.123 185 Y CA -0.304 57.110 58.100 -1.143 0.000 1.227 185 Y CB -0.481 37.468 38.460 -0.852 0.000 1.012 185 Y HN -0.189 nan 8.280 nan 0.000 0.552 186 I N -0.399 119.931 120.570 -0.399 0.000 2.252 186 I HA -0.285 3.886 4.170 0.002 0.000 0.245 186 I C 2.632 178.556 176.117 -0.322 0.000 1.102 186 I CA 1.348 62.449 61.300 -0.331 0.000 1.385 186 I CB -1.298 36.427 38.000 -0.457 0.000 1.064 186 I HN 0.177 nan 8.210 nan 0.000 0.414 187 S N 0.841 116.322 115.700 -0.365 0.000 2.370 187 S HA -0.171 4.300 4.470 0.002 0.000 0.226 187 S C 2.227 176.761 174.600 -0.111 0.000 1.033 187 S CA 1.313 59.379 58.200 -0.223 0.000 1.011 187 S CB -0.416 62.646 63.200 -0.230 0.000 0.852 187 S HN 0.392 nan 8.310 nan 0.000 0.457 188 F N 1.108 120.840 119.950 -0.363 0.000 2.095 188 F HA -0.081 4.447 4.527 0.002 0.000 0.298 188 F C 2.230 177.787 175.800 -0.405 0.000 1.104 188 F CA 0.863 58.589 58.000 -0.457 0.000 1.232 188 F CB -0.313 38.250 39.000 -0.728 0.000 0.987 188 F HN 0.202 nan 8.300 nan 0.000 0.475 189 L N -0.006 121.093 121.223 -0.206 0.000 2.201 189 L HA -0.186 4.155 4.340 0.002 0.000 0.212 189 L C 2.140 178.900 176.870 -0.185 0.000 1.105 189 L CA 1.215 55.854 54.840 -0.334 0.000 0.775 189 L CB -0.539 41.073 42.059 -0.745 0.000 0.913 189 L HN 0.112 nan 8.230 nan 0.000 0.440 190 K N -0.321 120.052 120.400 -0.044 0.000 2.155 190 K HA -0.121 4.200 4.320 0.002 0.000 0.203 190 K C 2.192 178.865 176.600 0.121 0.000 1.052 190 K CA 0.637 57.019 56.287 0.158 0.000 0.948 190 K CB 0.062 32.633 32.500 0.119 0.000 0.728 190 K HN 0.094 nan 8.250 nan 0.000 0.448 191 K N 1.294 121.690 120.400 -0.007 0.000 2.021 191 K HA -0.019 4.302 4.320 0.002 0.000 0.205 191 K C 2.078 178.595 176.600 -0.139 0.000 1.047 191 K CA 0.968 57.224 56.287 -0.052 0.000 0.943 191 K CB -0.083 32.365 32.500 -0.086 0.000 0.725 191 K HN 0.075 nan 8.250 nan 0.000 0.439 192 L N -0.270 120.753 121.223 -0.332 0.000 2.056 192 L HA -0.123 4.218 4.340 0.002 0.000 0.207 192 L C 1.788 178.307 176.870 -0.584 0.000 1.078 192 L CA 1.138 55.578 54.840 -0.667 0.000 0.749 192 L CB -0.282 41.042 42.059 -1.225 0.000 0.901 192 L HN 0.046 nan 8.230 nan 0.000 0.433 193 F N -0.175 119.679 119.950 -0.159 0.000 2.660 193 F HA 0.376 4.904 4.527 0.002 0.000 0.302 193 F C 1.365 177.292 175.800 0.212 0.000 1.103 193 F CA -0.041 57.934 58.000 -0.041 0.000 1.340 193 F CB -0.529 38.405 39.000 -0.110 0.000 1.048 193 F HN 0.049 nan 8.300 nan 0.000 0.551 194 A N -0.160 122.821 122.820 0.269 0.000 2.687 194 A HA -0.336 3.985 4.320 0.002 0.000 0.299 194 A C 0.164 177.934 177.584 0.309 0.000 1.497 194 A CA 0.195 52.376 52.037 0.240 0.000 0.751 194 A CB -2.960 16.154 19.000 0.191 0.000 1.048 194 A HN 0.432 nan 8.150 nan 0.000 0.464 195 Y N 0.654 121.107 120.300 0.254 0.000 2.511 195 Y HA 0.430 4.981 4.550 0.001 0.000 0.332 195 Y C 0.439 176.390 175.900 0.085 0.000 1.177 195 Y CA 0.913 59.152 58.100 0.232 0.000 1.422 195 Y CB 0.569 39.215 38.460 0.310 0.000 1.271 195 Y HN 0.511 nan 8.280 nan 0.000 0.550 196 D N 5.353 125.404 120.400 -0.581 0.000 2.763 196 D HA 0.117 4.758 4.640 0.002 0.000 0.235 196 D C 0.167 175.992 176.300 -0.792 0.000 1.334 196 D CA -0.514 53.188 54.000 -0.497 0.000 0.950 196 D CB 1.704 42.356 40.800 -0.246 0.000 1.433 196 D HN 0.716 nan 8.370 nan 0.000 0.580 197 K N 2.300 122.321 120.400 -0.633 0.000 2.147 197 K HA -0.038 4.283 4.320 0.002 0.000 0.205 197 K C 0.893 177.297 176.600 -0.327 0.000 1.049 197 K CA 0.983 56.987 56.287 -0.471 0.000 0.936 197 K CB 0.295 32.689 32.500 -0.178 0.000 0.722 197 K HN 0.275 nan 8.250 nan 0.000 0.446 198 N N 0.456 119.000 118.700 -0.260 0.000 2.373 198 N HA -0.023 4.718 4.740 0.002 0.000 0.181 198 N C -0.347 175.007 175.510 -0.261 0.000 1.082 198 N CA 0.384 53.324 53.050 -0.183 0.000 0.885 198 N CB 0.428 38.856 38.487 -0.098 0.000 0.977 198 N HN 0.109 nan 8.380 nan 0.000 0.462 199 N N 0.751 119.217 118.700 -0.389 0.000 2.716 199 N HA 0.251 4.991 4.740 0.002 0.000 0.253 199 N C 0.141 175.268 175.510 -0.638 0.000 1.170 199 N CA -0.036 52.665 53.050 -0.582 0.000 0.807 199 N CB 1.333 39.635 38.487 -0.308 0.000 1.183 199 N HN 0.031 nan 8.380 nan 0.000 0.524 200 L N 0.710 121.437 121.223 -0.827 0.000 2.616 200 L HA 0.153 4.494 4.340 0.002 0.000 0.229 200 L C 0.913 177.717 176.870 -0.109 0.000 1.110 200 L CA 0.266 54.853 54.840 -0.422 0.000 0.884 200 L CB -0.018 41.816 42.059 -0.376 0.000 1.115 200 L HN 0.432 nan 8.230 nan 0.000 0.481 201 Y N -2.475 117.869 120.300 0.074 0.000 2.457 201 Y HA 0.346 4.897 4.550 0.001 0.000 0.263 201 Y C 0.669 176.607 175.900 0.062 0.000 1.164 201 Y CA -0.899 57.242 58.100 0.067 0.000 1.274 201 Y CB -0.394 38.087 38.460 0.035 0.000 1.097 201 Y HN 0.031 nan 8.280 nan 0.000 0.523 202 N N 0.802 119.570 118.700 0.113 0.000 2.453 202 N HA 0.340 5.081 4.740 0.002 0.000 0.290 202 N C -0.742 174.852 175.510 0.141 0.000 1.250 202 N CA -1.020 52.110 53.050 0.133 0.000 0.815 202 N CB 1.304 39.868 38.487 0.128 0.000 1.381 202 N HN 0.035 nan 8.380 nan 0.000 0.510 208 T N 1.093 115.282 114.554 -0.607 0.000 3.399 208 T HA 0.445 4.796 4.350 0.002 0.000 0.305 208 T C 0.560 174.971 174.700 -0.482 0.000 0.983 208 T CA 0.086 61.967 62.100 -0.366 0.000 0.967 208 T CB 0.034 68.823 68.868 -0.133 0.000 1.186 208 T HN 0.929 nan 8.240 nan 0.000 0.504 209 G N 0.627 108.770 108.800 -1.095 0.000 2.634 209 G HA2 0.448 4.409 3.960 0.002 0.000 0.255 209 G HA3 0.448 4.409 3.960 0.002 0.000 0.255 209 G C -1.332 173.547 174.900 -0.034 0.000 1.205 209 G CA -0.540 44.246 45.100 -0.523 0.000 0.884 209 G HN 0.361 nan 8.290 nan 0.000 0.549 210 Y N -0.145 120.122 120.300 -0.055 0.000 2.331 210 Y HA 0.595 5.146 4.550 0.001 0.000 0.338 210 Y C -0.124 175.789 175.900 0.021 0.000 0.992 210 Y CA -1.140 56.961 58.100 0.002 0.000 1.121 210 Y CB 1.245 39.665 38.460 -0.066 0.000 1.184 210 Y HN 0.273 nan 8.280 nan 0.000 0.469 211 I N 5.471 125.785 120.570 -0.426 0.000 2.410 211 I HA 0.295 4.466 4.170 0.002 0.000 0.286 211 I C -0.683 175.111 176.117 -0.539 0.000 1.009 211 I CA -0.436 60.659 61.300 -0.342 0.000 1.111 211 I CB 1.794 39.749 38.000 -0.074 0.000 1.262 211 I HN 0.539 nan 8.210 nan 0.000 0.443 212 T N 7.000 121.316 114.554 -0.397 0.000 2.756 212 T HA 0.586 4.936 4.350 0.002 0.000 0.290 212 T C -0.100 174.460 174.700 -0.233 0.000 0.985 212 T CA -0.316 61.590 62.100 -0.323 0.000 0.955 212 T CB 0.751 69.544 68.868 -0.125 0.000 0.930 212 T HN 0.242 nan 8.240 nan 0.000 0.451 213 I N 3.391 123.796 120.570 -0.275 0.000 2.354 213 I HA 0.352 4.523 4.170 0.002 0.000 0.292 213 I C -0.896 175.106 176.117 -0.192 0.000 0.989 213 I CA -0.976 60.251 61.300 -0.122 0.000 1.188 213 I CB 1.082 39.040 38.000 -0.070 0.000 1.342 213 I HN 0.603 nan 8.210 nan 0.000 0.457 214 Y N 6.256 126.637 120.300 0.135 0.000 2.356 214 Y HA 0.381 4.932 4.550 0.002 0.000 0.334 214 Y C -0.621 175.423 175.900 0.240 0.000 0.958 214 Y CA -0.568 57.633 58.100 0.169 0.000 1.196 214 Y CB 0.852 39.396 38.460 0.141 0.000 1.137 214 Y HN 0.376 nan 8.280 nan 0.000 0.485 215 Y N 2.235 122.620 120.300 0.141 0.000 2.350 215 Y HA 0.732 5.283 4.550 0.002 0.000 0.338 215 Y C -0.222 175.798 175.900 0.200 0.000 0.961 215 Y CA -2.091 56.115 58.100 0.177 0.000 1.100 215 Y CB 1.940 40.486 38.460 0.143 0.000 1.179 215 Y HN 0.637 nan 8.280 nan 0.000 0.454 216 G N 5.474 114.357 108.800 0.137 0.000 2.533 216 G HA2 0.578 4.538 3.960 0.002 0.000 0.310 216 G HA3 0.578 4.538 3.960 0.002 0.000 0.310 216 G C -1.286 173.550 174.900 -0.107 0.000 1.266 216 G CA -0.378 44.734 45.100 0.019 0.000 0.967 216 G HN 0.807 nan 8.290 nan 0.000 0.493 217 V N 0.778 120.648 119.914 -0.074 0.000 3.119 217 V HA 0.584 4.705 4.120 0.002 0.000 0.311 217 V C 0.943 177.194 176.094 0.262 0.000 1.259 217 V CA -1.068 61.252 62.300 0.034 0.000 1.067 217 V CB 0.992 32.771 31.823 -0.073 0.000 1.123 217 V HN 0.548 nan 8.190 nan 0.000 0.463 218 Y N 1.998 122.382 120.300 0.140 0.000 2.092 218 Y HA 0.083 4.633 4.550 0.001 0.000 0.282 218 Y C 1.182 177.222 175.900 0.232 0.000 1.126 218 Y CA 2.483 60.686 58.100 0.172 0.000 1.111 218 Y CB 0.119 38.615 38.460 0.060 0.000 0.987 218 Y HN 1.045 nan 8.280 nan 0.000 0.489 219 N N -2.060 116.779 118.700 0.232 0.000 3.278 219 N HA 0.149 4.890 4.740 0.002 0.000 0.307 219 N C 0.237 175.508 175.510 -0.398 0.000 1.551 219 N CA -0.221 52.672 53.050 -0.261 0.000 0.794 219 N CB 0.326 38.542 38.487 -0.451 0.000 1.770 219 N HN -0.085 nan 8.380 nan 0.000 0.612 220 E N -0.281 119.470 120.200 -0.748 0.000 2.070 220 E HA -0.148 4.203 4.350 0.002 0.000 0.197 220 E C 0.258 176.744 176.600 -0.189 0.000 1.004 220 E CA 1.840 57.974 56.400 -0.444 0.000 0.805 220 E CB -0.304 29.159 29.700 -0.395 0.000 0.744 220 E HN 0.592 nan 8.360 nan 0.000 0.451 221 D N -0.886 119.406 120.400 -0.179 0.000 2.371 221 D HA -0.002 4.639 4.640 0.002 0.000 0.221 221 D C 0.725 176.982 176.300 -0.072 0.000 0.986 221 D CA 0.546 54.478 54.000 -0.114 0.000 0.899 221 D CB 0.093 40.817 40.800 -0.127 0.000 0.902 221 D HN -0.006 nan 8.370 nan 0.000 0.530 222 S N -0.438 115.240 115.700 -0.035 0.000 2.539 222 S HA 0.233 4.703 4.470 0.002 0.000 0.221 222 S C 0.796 175.428 174.600 0.053 0.000 0.987 222 S CA -0.396 57.808 58.200 0.007 0.000 0.929 222 S CB 0.641 63.875 63.200 0.057 0.000 0.832 222 S HN 0.177 nan 8.310 nan 0.000 0.492 223 I N 3.318 123.933 120.570 0.076 0.000 2.494 223 I HA 0.071 4.242 4.170 0.002 0.000 0.289 223 I C -0.096 176.158 176.117 0.228 0.000 1.106 223 I CA 0.036 61.462 61.300 0.210 0.000 1.369 223 I CB 0.239 38.347 38.000 0.181 0.000 1.410 223 I HN 0.057 nan 8.210 nan 0.000 0.523 224 L N 7.274 128.694 121.223 0.327 0.000 2.417 224 L HA 0.173 4.514 4.340 0.002 0.000 0.268 224 L C -0.058 176.923 176.870 0.184 0.000 1.158 224 L CA -0.709 54.201 54.840 0.117 0.000 0.819 224 L CB -0.093 42.020 42.059 0.089 0.000 1.112 224 L HN 0.519 nan 8.230 nan 0.000 0.458 225 Y N 0.560 120.921 120.300 0.102 0.000 3.108 225 Y HA -0.259 4.292 4.550 0.002 0.000 0.208 225 Y C 1.135 177.092 175.900 0.095 0.000 1.245 225 Y CA 0.314 58.446 58.100 0.053 0.000 1.171 225 Y CB -1.258 37.218 38.460 0.027 0.000 1.331 225 Y HN 0.473 nan 8.280 nan 0.000 0.534 226 L N 0.082 121.412 121.223 0.179 0.000 2.056 226 L HA -0.225 4.115 4.340 0.002 0.000 0.207 226 L C 1.710 178.665 176.870 0.142 0.000 1.078 226 L CA 2.185 57.130 54.840 0.175 0.000 0.749 226 L CB -0.192 41.927 42.059 0.099 0.000 0.901 226 L HN 0.481 nan 8.230 nan 0.000 0.433 227 N N 0.563 119.320 118.700 0.094 0.000 2.069 227 N HA -0.231 4.510 4.740 0.002 0.000 0.191 227 N C 1.674 177.214 175.510 0.050 0.000 1.031 227 N CA 1.586 54.675 53.050 0.065 0.000 0.852 227 N CB -0.211 38.296 38.487 0.034 0.000 1.018 227 N HN 0.402 nan 8.380 nan 0.000 0.423 228 E N 0.820 121.030 120.200 0.017 0.000 2.028 228 E HA 0.015 4.366 4.350 0.002 0.000 0.191 228 E C 2.225 178.788 176.600 -0.061 0.000 0.988 228 E CA 0.464 56.755 56.400 -0.181 0.000 0.799 228 E CB -0.426 29.169 29.700 -0.174 0.000 0.755 228 E HN 0.248 nan 8.360 nan 0.000 0.447 229 L N 0.789 122.139 121.223 0.210 0.000 2.079 229 L HA -0.232 4.109 4.340 0.002 0.000 0.210 229 L C 2.242 179.266 176.870 0.257 0.000 1.081 229 L CA 1.366 56.404 54.840 0.329 0.000 0.752 229 L CB -0.343 41.930 42.059 0.357 0.000 0.896 229 L HN 0.202 nan 8.230 nan 0.000 0.433 230 E N -1.099 119.217 120.200 0.193 0.000 2.107 230 E HA -0.242 4.109 4.350 0.002 0.000 0.191 230 E C 1.979 178.638 176.600 0.097 0.000 0.982 230 E CA 1.104 57.593 56.400 0.149 0.000 0.809 230 E CB -0.110 29.666 29.700 0.127 0.000 0.756 230 E HN 0.451 nan 8.360 nan 0.000 0.459 231 Y N 0.464 120.715 120.300 -0.082 0.000 2.145 231 Y HA -0.238 4.313 4.550 0.001 0.000 0.286 231 Y C 1.746 177.568 175.900 -0.131 0.000 1.145 231 Y CA 1.644 59.650 58.100 -0.156 0.000 1.148 231 Y CB -0.345 37.967 38.460 -0.247 0.000 0.981 231 Y HN -0.039 nan 8.280 nan 0.000 0.507 232 F N 0.294 120.306 119.950 0.105 0.000 2.171 232 F HA -0.248 4.279 4.527 0.001 0.000 0.300 232 F C 2.720 178.472 175.800 -0.080 0.000 1.090 232 F CA 1.546 59.533 58.000 -0.022 0.000 1.293 232 F CB -0.550 38.409 39.000 -0.068 0.000 1.013 232 F HN 0.110 nan 8.300 nan 0.000 0.486 233 Q N 0.721 120.597 119.800 0.126 0.000 2.084 233 Q HA -0.235 4.106 4.340 0.002 0.000 0.202 233 Q C 2.287 178.278 176.000 -0.014 0.000 0.978 233 Q CA 1.549 57.389 55.803 0.061 0.000 0.844 233 Q CB -0.056 28.735 28.738 0.090 0.000 0.898 233 Q HN 0.334 nan 8.270 nan 0.000 0.426 234 K N -0.551 119.802 120.400 -0.078 0.000 2.062 234 K HA -0.098 4.223 4.320 0.002 0.000 0.205 234 K C 1.962 178.415 176.600 -0.246 0.000 1.051 234 K CA 1.121 57.330 56.287 -0.131 0.000 0.941 234 K CB 0.127 32.554 32.500 -0.122 0.000 0.719 234 K HN 0.191 nan 8.250 nan 0.000 0.440 235 M N -0.114 119.210 119.600 -0.459 0.000 2.288 235 M HA -0.040 4.441 4.480 0.002 0.000 0.266 235 M C 0.142 175.988 176.300 -0.757 0.000 1.072 235 M CA 1.208 56.066 55.300 -0.735 0.000 1.132 235 M CB 0.061 31.931 32.600 -1.217 0.000 1.386 235 M HN 0.028 nan 8.290 nan 0.000 0.432 236 Y N 0.083 120.293 120.300 -0.150 0.000 2.658 236 Y HA 0.302 4.853 4.550 0.001 0.000 0.362 236 Y C -1.723 174.165 175.900 -0.020 0.000 1.017 236 Y CA -2.156 55.899 58.100 -0.076 0.000 1.134 236 Y CB -0.112 38.230 38.460 -0.197 0.000 1.144 236 Y HN 0.101 nan 8.280 nan 0.000 0.655 237 P HA 0.034 nan 4.420 nan 0.000 0.235 237 P C 0.070 177.461 177.300 0.151 0.000 1.177 237 P CA 0.982 64.135 63.100 0.088 0.000 0.785 237 P CB 0.498 32.222 31.700 0.041 0.000 0.885 238 N N -0.664 118.147 118.700 0.185 0.000 2.236 238 N HA 0.086 4.827 4.740 0.002 0.000 0.196 238 N C 0.945 176.674 175.510 0.365 0.000 1.114 238 N CA 0.084 53.264 53.050 0.218 0.000 0.859 238 N CB -0.128 38.437 38.487 0.130 0.000 0.982 238 N HN 0.134 nan 8.380 nan 0.000 0.493 239 N N -0.309 118.613 118.700 0.369 0.000 2.273 239 N HA 0.306 5.047 4.740 0.002 0.000 0.192 239 N C -0.664 174.951 175.510 0.175 0.000 1.132 239 N CA 0.131 53.419 53.050 0.398 0.000 0.887 239 N CB 1.677 40.440 38.487 0.460 0.000 1.048 239 N HN 0.043 nan 8.380 nan 0.000 0.490 240 I N 0.003 120.609 120.570 0.061 0.000 2.769 240 I HA 0.372 4.543 4.170 0.002 0.000 0.298 240 I C -1.707 174.304 176.117 -0.177 0.000 1.128 240 I CA -0.796 60.424 61.300 -0.134 0.000 1.031 240 I CB 2.108 40.088 38.000 -0.034 0.000 1.235 240 I HN -0.097 nan 8.210 nan 0.000 0.423 241 N N 6.154 124.660 118.700 -0.322 0.000 2.369 241 N HA 0.575 5.316 4.740 0.002 0.000 0.287 241 N C -1.851 173.396 175.510 -0.438 0.000 1.067 241 N CA -0.386 52.477 53.050 -0.311 0.000 0.888 241 N CB 1.953 40.274 38.487 -0.276 0.000 1.616 241 N HN 0.404 nan 8.380 nan 0.000 0.482 242 I N 3.038 123.335 120.570 -0.455 0.000 2.410 242 I HA 0.273 4.444 4.170 0.002 0.000 0.286 242 I C -0.523 175.209 176.117 -0.641 0.000 1.009 242 I CA -0.762 60.221 61.300 -0.528 0.000 1.111 242 I CB 1.305 39.022 38.000 -0.473 0.000 1.262 242 I HN 0.403 nan 8.210 nan 0.000 0.443 243 H N 6.541 125.375 119.070 -0.393 0.000 2.640 243 H HA 0.281 4.838 4.556 0.002 0.000 0.297 243 H C -1.130 174.063 175.328 -0.226 0.000 1.073 243 H CA -0.288 55.613 56.048 -0.244 0.000 1.305 243 H CB 0.541 30.188 29.762 -0.191 0.000 1.404 243 H HN 0.440 nan 8.280 nan 0.000 0.459 244 Y N 1.732 122.025 120.300 -0.010 0.000 2.350 244 Y HA 0.190 4.741 4.550 0.002 0.000 0.340 244 Y C 0.402 176.032 175.900 -0.451 0.000 1.006 244 Y CA -0.746 57.188 58.100 -0.277 0.000 1.166 244 Y CB 1.227 39.368 38.460 -0.532 0.000 1.168 244 Y HN 0.285 nan 8.280 nan 0.000 0.502 245 V N 5.691 125.507 119.914 -0.165 0.000 2.311 245 V HA 0.229 4.350 4.120 0.002 0.000 0.275 245 V C -0.596 175.435 176.094 -0.105 0.000 1.022 245 V CA -0.885 61.374 62.300 -0.068 0.000 0.830 245 V CB -0.373 31.517 31.823 0.112 0.000 1.012 245 V HN 0.444 nan 8.190 nan 0.000 0.452 246 F N 2.778 122.822 119.950 0.156 0.000 2.411 246 F HA 0.326 4.854 4.527 0.002 0.000 0.350 246 F C 1.583 177.404 175.800 0.034 0.000 1.114 246 F CA -0.683 57.385 58.000 0.114 0.000 1.135 246 F CB 1.736 40.839 39.000 0.171 0.000 1.120 246 F HN 0.550 nan 8.300 nan 0.000 0.495 247 S N 2.248 118.076 115.700 0.214 0.000 2.528 247 S HA -0.007 4.464 4.470 0.002 0.000 0.219 247 S C 0.288 174.820 174.600 -0.114 0.000 0.985 247 S CA -0.277 57.961 58.200 0.064 0.000 0.914 247 S CB -0.989 62.346 63.200 0.223 0.000 0.776 247 S HN 0.553 nan 8.310 nan 0.000 0.526 248 Y N 1.760 121.811 120.300 -0.414 0.000 2.314 248 Y HA 0.680 5.231 4.550 0.001 0.000 0.334 248 Y C -0.244 175.542 175.900 -0.190 0.000 1.266 248 Y CA -0.944 56.879 58.100 -0.462 0.000 1.391 248 Y CB 0.604 38.633 38.460 -0.719 0.000 1.306 248 Y HN -0.127 nan 8.280 nan 0.000 0.558 249 K N 2.592 122.708 120.400 -0.474 0.000 2.468 249 K HA 0.211 4.532 4.320 0.002 0.000 0.252 249 K C -0.423 176.001 176.600 -0.293 0.000 0.932 249 K CA -0.694 55.301 56.287 -0.487 0.000 0.794 249 K CB 2.416 34.761 32.500 -0.258 0.000 1.241 249 K HN 0.871 nan 8.250 nan 0.000 0.428 250 Q N 0.715 120.348 119.800 -0.278 0.000 2.514 250 Q HA 0.183 4.524 4.340 0.002 0.000 0.191 250 Q C 1.249 177.213 176.000 -0.060 0.000 0.968 250 Q CA -0.224 55.529 55.803 -0.084 0.000 0.852 250 Q CB -0.280 28.451 28.738 -0.010 0.000 1.051 250 Q HN 0.357 nan 8.270 nan 0.000 0.604 251 N N 1.199 119.857 118.700 -0.070 0.000 2.069 251 N HA -0.072 4.669 4.740 0.002 0.000 0.191 251 N C 0.244 175.719 175.510 -0.058 0.000 1.031 251 N CA 1.514 54.533 53.050 -0.053 0.000 0.852 251 N CB 0.047 38.502 38.487 -0.053 0.000 1.018 251 N HN 0.499 nan 8.380 nan 0.000 0.423 252 S N 0.063 115.713 115.700 -0.084 0.000 2.651 252 S HA 0.369 4.840 4.470 0.002 0.000 0.291 252 S C -0.397 174.155 174.600 -0.080 0.000 1.141 252 S CA -0.806 57.346 58.200 -0.080 0.000 1.027 252 S CB 1.825 64.966 63.200 -0.098 0.000 1.043 252 S HN 0.204 nan 8.310 nan 0.000 0.530 253 D N -0.082 120.281 120.400 -0.060 0.000 2.670 253 D HA 0.516 5.157 4.640 0.002 0.000 0.255 253 D C 0.732 177.003 176.300 -0.048 0.000 1.286 253 D CA -0.523 53.448 54.000 -0.048 0.000 0.830 253 D CB 0.258 41.041 40.800 -0.028 0.000 1.065 253 D HN 0.665 nan 8.370 nan 0.000 0.486 254 A N 0.357 123.137 122.820 -0.066 0.000 2.227 254 A HA 0.422 4.743 4.320 0.002 0.000 0.279 254 A C 1.122 178.678 177.584 -0.047 0.000 1.367 254 A CA -0.145 51.857 52.037 -0.059 0.000 0.824 254 A CB -0.456 18.495 19.000 -0.082 0.000 1.214 254 A HN 0.279 nan 8.150 nan 0.000 0.514 255 T N -0.033 114.501 114.554 -0.034 0.000 2.750 255 T HA 0.310 4.661 4.350 0.002 0.000 0.351 255 T C 0.628 175.301 174.700 -0.044 0.000 1.082 255 T CA 0.117 62.204 62.100 -0.020 0.000 1.022 255 T CB -0.148 68.724 68.868 0.006 0.000 1.249 255 T HN 0.504 nan 8.240 nan 0.000 0.520 256 S N 0.446 116.108 115.700 -0.063 0.000 2.545 256 S HA 0.506 4.976 4.470 0.002 0.000 0.275 256 S C -0.991 173.508 174.600 -0.168 0.000 1.299 256 S CA -0.435 57.644 58.200 -0.202 0.000 1.048 256 S CB -0.214 62.870 63.200 -0.194 0.000 0.938 256 S HN 0.495 nan 8.310 nan 0.000 0.496 257 F N 3.789 123.427 119.950 -0.520 0.000 2.659 257 F HA 0.486 5.013 4.527 0.001 0.000 0.342 257 F C -1.187 174.369 175.800 -0.408 0.000 1.168 257 F CA -0.608 57.181 58.000 -0.351 0.000 1.003 257 F CB 0.528 39.410 39.000 -0.197 0.000 1.267 257 F HN 0.529 nan 8.300 nan 0.000 0.463 258 Y N 2.707 122.845 120.300 -0.269 0.000 2.782 258 Y HA 0.365 4.916 4.550 0.001 0.000 0.329 258 Y C 0.994 176.750 175.900 -0.240 0.000 1.192 258 Y CA -0.560 57.443 58.100 -0.163 0.000 1.216 258 Y CB 0.024 38.419 38.460 -0.107 0.000 1.447 258 Y HN 0.192 nan 8.280 nan 0.000 0.616 259 V N 0.298 120.267 119.914 0.091 0.000 2.667 259 V HA -0.219 3.902 4.120 0.002 0.000 0.252 259 V C 1.360 177.382 176.094 -0.120 0.000 1.065 259 V CA 1.870 64.183 62.300 0.021 0.000 1.083 259 V CB -0.258 31.630 31.823 0.107 0.000 0.692 259 V HN 0.813 nan 8.190 nan 0.000 0.468 260 Q N 0.845 120.564 119.800 -0.134 0.000 2.083 260 Q HA -0.153 4.188 4.340 0.002 0.000 0.198 260 Q C 1.677 177.533 176.000 -0.241 0.000 0.969 260 Q CA 1.973 57.664 55.803 -0.187 0.000 0.838 260 Q CB -0.308 28.362 28.738 -0.114 0.000 0.900 260 Q HN 0.914 nan 8.270 nan 0.000 0.436 261 D N -0.286 119.899 120.400 -0.358 0.000 2.348 261 D HA -0.083 4.557 4.640 0.002 0.000 0.211 261 D C 1.418 177.439 176.300 -0.464 0.000 0.998 261 D CA 0.183 53.923 54.000 -0.433 0.000 0.873 261 D CB 0.030 40.477 40.800 -0.588 0.000 0.925 261 D HN -0.018 nan 8.370 nan 0.000 0.524 262 E N 0.712 120.643 120.200 -0.448 0.000 2.072 262 E HA -0.024 4.326 4.350 0.002 0.000 0.190 262 E C 1.986 178.534 176.600 -0.086 0.000 0.982 262 E CA 0.379 56.760 56.400 -0.031 0.000 0.803 262 E CB -0.051 29.709 29.700 0.099 0.000 0.755 262 E HN 0.404 nan 8.360 nan 0.000 0.453 263 I N 0.025 120.419 120.570 -0.293 0.000 2.226 263 I HA -0.291 3.880 4.170 0.002 0.000 0.245 263 I C 2.331 178.244 176.117 -0.339 0.000 1.100 263 I CA 1.014 61.978 61.300 -0.561 0.000 1.374 263 I CB -0.316 37.094 38.000 -0.984 0.000 1.057 263 I HN 0.114 nan 8.210 nan 0.000 0.413 264 Y N 1.648 121.773 120.300 -0.291 0.000 2.224 264 Y HA -0.284 4.267 4.550 0.002 0.000 0.289 264 Y C 2.595 178.459 175.900 -0.059 0.000 1.146 264 Y CA 1.703 59.709 58.100 -0.156 0.000 1.182 264 Y CB -0.108 38.272 38.460 -0.133 0.000 0.983 264 Y HN -0.010 nan 8.280 nan 0.000 0.524 265 K N 0.434 120.892 120.400 0.096 0.000 2.103 265 K HA -0.195 4.126 4.320 0.002 0.000 0.207 265 K C 0.969 177.574 176.600 0.009 0.000 1.048 265 K CA 1.379 57.734 56.287 0.115 0.000 0.930 265 K CB -0.079 32.559 32.500 0.230 0.000 0.716 265 K HN 0.141 nan 8.250 nan 0.000 0.444 266 R N 0.707 121.194 120.500 -0.022 0.000 2.983 266 R HA 0.076 4.417 4.340 0.002 0.000 0.300 266 R C 0.761 177.052 176.300 -0.015 0.000 1.367 266 R CA -0.152 55.943 56.100 -0.009 0.000 1.564 266 R CB 0.409 30.726 30.300 0.030 0.000 1.314 266 R HN 0.139 nan 8.270 nan 0.000 0.622 267 K N -1.106 119.229 120.400 -0.107 0.000 2.296 267 K HA -0.060 4.261 4.320 0.002 0.000 0.200 267 K C 1.219 177.847 176.600 0.046 0.000 1.048 267 K CA 1.668 57.906 56.287 -0.082 0.000 0.966 267 K CB 0.160 32.465 32.500 -0.324 0.000 0.754 267 K HN 0.200 nan 8.250 nan 0.000 0.466 268 T N -0.639 113.925 114.554 0.016 0.000 2.732 268 T HA -0.100 4.251 4.350 0.002 0.000 0.261 268 T C 1.910 176.662 174.700 0.086 0.000 1.040 268 T CA 0.866 62.992 62.100 0.042 0.000 1.145 268 T CB -0.307 68.573 68.868 0.020 0.000 0.866 268 T HN 0.157 nan 8.240 nan 0.000 0.427 269 E N 0.244 120.506 120.200 0.103 0.000 2.204 269 E HA -0.031 4.320 4.350 0.002 0.000 0.194 269 E C 1.756 178.464 176.600 0.179 0.000 0.989 269 E CA 0.526 57.001 56.400 0.125 0.000 0.824 269 E CB -0.271 29.500 29.700 0.119 0.000 0.756 269 E HN 0.608 nan 8.360 nan 0.000 0.477 270 F N 0.947 120.936 119.950 0.065 0.000 2.113 270 F HA -0.121 4.407 4.527 0.002 0.000 0.297 270 F C 2.091 177.950 175.800 0.100 0.000 1.103 270 F CA 1.084 59.133 58.000 0.081 0.000 1.248 270 F CB -0.321 38.666 39.000 -0.022 0.000 0.999 270 F HN -0.062 nan 8.300 nan 0.000 0.475 271 L N 0.291 121.521 121.223 0.012 0.000 2.201 271 L HA -0.220 4.121 4.340 0.002 0.000 0.212 271 L C 2.147 179.033 176.870 0.026 0.000 1.105 271 L CA 1.411 56.232 54.840 -0.032 0.000 0.775 271 L CB -0.812 41.286 42.059 0.064 0.000 0.913 271 L HN 0.267 nan 8.230 nan 0.000 0.440 272 N N -0.157 118.575 118.700 0.053 0.000 2.142 272 N HA -0.161 4.580 4.740 0.002 0.000 0.186 272 N C 1.931 177.510 175.510 0.116 0.000 1.023 272 N CA 0.884 53.985 53.050 0.085 0.000 0.852 272 N CB -0.034 38.512 38.487 0.098 0.000 0.998 272 N HN 0.268 nan 8.380 nan 0.000 0.424 273 L N -0.151 121.110 121.223 0.063 0.000 2.046 273 L HA -0.155 4.186 4.340 0.002 0.000 0.208 273 L C 2.181 179.086 176.870 0.058 0.000 1.077 273 L CA 1.054 55.922 54.840 0.046 0.000 0.747 273 L CB -0.362 41.703 42.059 0.011 0.000 0.896 273 L HN 0.156 nan 8.230 nan 0.000 0.432 274 F N 0.566 120.400 119.950 -0.194 0.000 2.234 274 F HA -0.152 4.376 4.527 0.002 0.000 0.299 274 F C 2.331 178.077 175.800 -0.091 0.000 1.087 274 F CA 1.363 59.249 58.000 -0.191 0.000 1.340 274 F CB -0.094 38.703 39.000 -0.339 0.000 1.031 274 F HN 0.117 nan 8.300 nan 0.000 0.500 275 N N -0.006 118.681 118.700 -0.021 0.000 2.333 275 N HA -0.079 4.662 4.740 0.002 0.000 0.183 275 N C 1.398 176.860 175.510 -0.080 0.000 1.030 275 N CA 1.048 54.053 53.050 -0.074 0.000 0.867 275 N CB -0.626 37.869 38.487 0.013 0.000 1.027 275 N HN 0.253 nan 8.380 nan 0.000 0.435 276 N N 0.323 119.023 118.700 0.001 0.000 2.300 276 N HA -0.067 4.674 4.740 0.002 0.000 0.179 276 N C 0.776 176.199 175.510 -0.145 0.000 1.016 276 N CA 0.790 53.810 53.050 -0.050 0.000 0.876 276 N CB -0.162 38.326 38.487 0.003 0.000 0.979 276 N HN 0.325 nan 8.380 nan 0.000 0.432 277 Y N 0.522 120.757 120.300 -0.109 0.000 2.485 277 Y HA 0.253 4.804 4.550 0.001 0.000 0.260 277 Y C 0.076 175.875 175.900 -0.169 0.000 1.173 277 Y CA -0.365 57.668 58.100 -0.112 0.000 1.252 277 Y CB 0.196 38.619 38.460 -0.062 0.000 1.123 277 Y HN -0.183 nan 8.280 nan 0.000 0.524 278 K N -0.151 120.175 120.400 -0.124 0.000 3.278 278 K HA -0.227 4.094 4.320 0.002 0.000 0.270 278 K C -0.535 175.902 176.600 -0.272 0.000 0.955 278 K CA 0.125 56.260 56.287 -0.253 0.000 0.723 278 K CB -1.881 30.494 32.500 -0.208 0.000 1.382 278 K HN 0.254 nan 8.250 nan 0.000 0.461 279 C N 1.714 120.845 119.300 -0.282 0.000 2.644 279 C HA 0.085 4.546 4.460 0.002 0.000 0.417 279 C C 0.996 175.919 174.990 -0.111 0.000 1.304 279 C CA -0.581 58.341 59.018 -0.160 0.000 2.035 279 C CB 0.213 27.961 27.740 0.013 0.000 2.673 279 C HN 0.317 nan 8.230 nan 0.000 0.602 280 E N 2.388 122.585 120.200 -0.005 0.000 2.194 280 E HA 0.257 4.608 4.350 0.002 0.000 0.284 280 E C -0.622 176.209 176.600 0.384 0.000 1.035 280 E CA -0.152 56.378 56.400 0.216 0.000 0.836 280 E CB 1.307 31.230 29.700 0.372 0.000 1.070 280 E HN 0.477 nan 8.360 nan 0.000 0.401 281 L N 4.190 125.613 121.223 0.332 0.000 2.289 281 L HA 0.291 4.632 4.340 0.002 0.000 0.285 281 L C -1.293 175.709 176.870 0.220 0.000 1.049 281 L CA -0.382 54.652 54.840 0.323 0.000 0.804 281 L CB 0.421 42.602 42.059 0.204 0.000 1.195 281 L HN 0.389 nan 8.230 nan 0.000 0.428 282 Y N 5.032 125.631 120.300 0.499 0.000 2.391 282 Y HA 0.584 5.135 4.550 0.001 0.000 0.341 282 Y C -0.501 175.796 175.900 0.662 0.000 0.965 282 Y CA -0.537 57.946 58.100 0.638 0.000 1.067 282 Y CB 1.773 40.656 38.460 0.704 0.000 1.199 282 Y HN 0.337 nan 8.280 nan 0.000 0.450 283 I N 3.672 124.759 120.570 0.862 0.000 2.410 283 I HA 0.415 4.586 4.170 0.002 0.000 0.286 283 I C -1.142 175.281 176.117 0.509 0.000 1.009 283 I CA -0.538 61.120 61.300 0.596 0.000 1.111 283 I CB 1.468 39.651 38.000 0.305 0.000 1.262 283 I HN 0.560 nan 8.210 nan 0.000 0.443 284 C N 5.684 125.250 119.300 0.444 0.000 2.446 284 C HA 0.949 5.410 4.460 0.002 0.000 0.329 284 C C 0.384 175.399 174.990 0.042 0.000 1.166 284 C CA 0.558 59.623 59.018 0.078 0.000 1.341 284 C CB -0.013 27.682 27.740 -0.074 0.000 1.970 284 C HN 1.099 nan 8.230 nan 0.000 0.452 285 G N 4.393 113.095 108.800 -0.163 0.000 2.480 285 G HA2 0.156 4.117 3.960 0.002 0.000 0.109 285 G HA3 0.156 4.117 3.960 0.002 0.000 0.109 285 G C -1.077 173.664 174.900 -0.265 0.000 1.172 285 G CA -0.607 44.340 45.100 -0.255 0.000 1.091 285 G HN 0.840 nan 8.290 nan 0.000 0.464 286 H N 1.571 120.487 119.070 -0.256 0.000 2.511 286 H HA 0.250 4.807 4.556 0.001 0.000 0.346 286 H C 1.428 176.682 175.328 -0.124 0.000 1.128 286 H CA 0.383 56.310 56.048 -0.201 0.000 1.342 286 H CB 1.791 31.451 29.762 -0.171 0.000 1.470 286 H HN 0.621 nan 8.280 nan 0.000 0.546 287 K N 0.493 120.854 120.400 -0.065 0.000 2.280 287 K HA -0.085 4.236 4.320 0.002 0.000 0.202 287 K C 1.361 177.982 176.600 0.036 0.000 1.047 287 K CA 1.542 57.809 56.287 -0.033 0.000 0.942 287 K CB 0.119 32.603 32.500 -0.026 0.000 0.739 287 K HN 0.223 nan 8.250 nan 0.000 0.457 288 S N 1.351 117.084 115.700 0.056 0.000 2.442 288 S HA -0.033 4.438 4.470 0.002 0.000 0.236 288 S C 1.799 176.434 174.600 0.058 0.000 1.007 288 S CA 1.115 59.363 58.200 0.080 0.000 0.965 288 S CB -0.411 62.808 63.200 0.032 0.000 0.773 288 S HN 0.307 nan 8.310 nan 0.000 0.504 289 I N 1.351 121.932 120.570 0.018 0.000 2.315 289 I HA -0.140 4.031 4.170 0.002 0.000 0.248 289 I C 2.706 178.815 176.117 -0.014 0.000 1.117 289 I CA 0.875 62.176 61.300 0.003 0.000 1.404 289 I CB -0.364 37.647 38.000 0.018 0.000 1.071 289 I HN 0.197 nan 8.210 nan 0.000 0.419 290 R N 0.972 121.434 120.500 -0.064 0.000 2.115 290 R HA -0.241 4.100 4.340 0.002 0.000 0.239 290 R C 2.439 178.616 176.300 -0.206 0.000 1.133 290 R CA 2.372 58.354 56.100 -0.196 0.000 0.935 290 R CB -0.498 29.548 30.300 -0.423 0.000 0.853 290 R HN 0.321 nan 8.270 nan 0.000 0.433 291 Y N -0.143 120.156 120.300 -0.002 0.000 2.263 291 Y HA -0.073 4.478 4.550 0.002 0.000 0.292 291 Y C 2.520 178.412 175.900 -0.013 0.000 1.130 291 Y CA 1.220 59.316 58.100 -0.006 0.000 1.179 291 Y CB -0.106 38.348 38.460 -0.010 0.000 0.998 291 Y HN 0.070 nan 8.280 nan 0.000 0.532 292 K N -0.097 120.377 120.400 0.123 0.000 2.148 292 K HA -0.105 4.216 4.320 0.002 0.000 0.204 292 K C 1.730 178.338 176.600 0.015 0.000 1.050 292 K CA 1.052 57.365 56.287 0.043 0.000 0.942 292 K CB -0.072 32.426 32.500 -0.004 0.000 0.724 292 K HN 0.118 nan 8.250 nan 0.000 0.446 293 V N 0.555 120.462 119.914 -0.012 0.000 2.500 293 V HA -0.118 4.003 4.120 0.002 0.000 0.243 293 V C 2.130 178.233 176.094 0.015 0.000 1.039 293 V CA 1.086 63.364 62.300 -0.037 0.000 1.053 293 V CB -0.172 31.610 31.823 -0.068 0.000 0.695 293 V HN 0.353 nan 8.190 nan 0.000 0.463 294 M N -0.091 119.512 119.600 0.005 0.000 2.374 294 M HA -0.111 4.370 4.480 0.002 0.000 0.264 294 M C 1.322 177.641 176.300 0.032 0.000 1.067 294 M CA 1.292 56.590 55.300 -0.003 0.000 1.103 294 M CB -0.626 31.960 32.600 -0.024 0.000 1.402 294 M HN 0.361 nan 8.290 nan 0.000 0.444 295 D N 0.003 120.441 120.400 0.063 0.000 2.348 295 D HA 0.111 4.752 4.640 0.002 0.000 0.211 295 D C 1.857 178.207 176.300 0.084 0.000 0.998 295 D CA 0.519 54.564 54.000 0.074 0.000 0.873 295 D CB 0.161 41.011 40.800 0.083 0.000 0.925 295 D HN 0.360 nan 8.370 nan 0.000 0.524 296 I N 0.354 120.979 120.570 0.091 0.000 2.353 296 I HA -0.168 4.003 4.170 0.002 0.000 0.248 296 I C 2.161 178.325 176.117 0.078 0.000 1.119 296 I CA 0.610 61.974 61.300 0.107 0.000 1.417 296 I CB 0.029 38.101 38.000 0.121 0.000 1.078 296 I HN -0.053 nan 8.210 nan 0.000 0.421 297 L N 0.181 121.430 121.223 0.044 0.000 2.056 297 L HA -0.121 4.220 4.340 0.002 0.000 0.207 297 L C 1.452 178.339 176.870 0.028 0.000 1.078 297 L CA 1.177 56.016 54.840 -0.002 0.000 0.749 297 L CB -0.551 41.444 42.059 -0.106 0.000 0.901 297 L HN 0.135 nan 8.230 nan 0.000 0.433 307 K N 1.020 121.433 120.400 0.022 0.000 2.397 307 K HA 0.260 4.581 4.320 0.002 0.000 0.202 307 K C 1.199 177.843 176.600 0.075 0.000 1.022 307 K CA 0.078 56.387 56.287 0.036 0.000 1.141 307 K CB 0.598 33.137 32.500 0.065 0.000 0.857 307 K HN 0.289 nan 8.250 nan 0.000 0.514 308 K N 1.043 121.465 120.400 0.037 0.000 2.366 308 K HA -0.095 4.226 4.320 0.002 0.000 0.198 308 K C 1.673 178.252 176.600 -0.035 0.000 1.044 308 K CA 0.834 57.131 56.287 0.017 0.000 0.973 308 K CB 0.203 32.705 32.500 0.004 0.000 0.767 308 K HN 0.097 nan 8.250 nan 0.000 0.475 309 K N 0.562 120.937 120.400 -0.041 0.000 2.365 309 K HA -0.056 4.265 4.320 0.002 0.000 0.199 309 K C 1.541 178.040 176.600 -0.169 0.000 1.045 309 K CA 0.968 57.206 56.287 -0.083 0.000 0.962 309 K CB 0.099 32.581 32.500 -0.031 0.000 0.759 309 K HN -0.041 nan 8.250 nan 0.000 0.469 310 R N 0.876 121.317 120.500 -0.099 0.000 2.236 310 R HA 0.100 4.441 4.340 0.002 0.000 0.208 310 R C -0.173 176.025 176.300 -0.171 0.000 1.036 310 R CA 0.243 56.303 56.100 -0.066 0.000 1.001 310 R CB 0.152 30.466 30.300 0.023 0.000 0.896 310 R HN 0.025 nan 8.270 nan 0.000 0.464 311 V N 2.186 121.953 119.914 -0.246 0.000 2.439 311 V HA 0.182 4.303 4.120 0.002 0.000 0.282 311 V C -0.037 175.770 176.094 -0.478 0.000 1.039 311 V CA -0.448 61.717 62.300 -0.224 0.000 0.913 311 V CB 1.405 33.178 31.823 -0.082 0.000 0.983 311 V HN 0.213 nan 8.190 nan 0.000 0.460 312 H N 2.760 121.831 119.070 0.001 0.000 2.717 312 H HA 0.719 5.276 4.556 0.001 0.000 0.366 312 H C -1.076 174.528 175.328 0.460 0.000 1.132 312 H CA -0.536 55.614 56.048 0.170 0.000 1.180 312 H CB 2.597 32.344 29.762 -0.025 0.000 1.678 312 H HN 0.492 nan 8.280 nan 0.000 0.537 313 V N 2.145 122.389 119.914 0.550 0.000 2.760 313 V HA 0.322 4.443 4.120 0.002 0.000 0.309 313 V C -1.042 175.089 176.094 0.062 0.000 1.077 313 V CA -0.406 62.084 62.300 0.317 0.000 0.910 313 V CB 2.283 34.185 31.823 0.132 0.000 1.008 313 V HN 0.905 nan 8.190 nan 0.000 0.424 314 E N 4.574 124.605 120.200 -0.281 0.000 2.528 314 E HA 0.470 4.821 4.350 0.002 0.000 0.277 314 E C -1.308 175.189 176.600 -0.172 0.000 0.980 314 E CA -0.373 55.815 56.400 -0.353 0.000 0.796 314 E CB 1.896 31.131 29.700 -0.774 0.000 1.427 314 E HN 0.763 nan 8.360 nan 0.000 0.394 315 V N 1.415 121.291 119.914 -0.062 0.000 2.483 315 V HA 0.805 4.926 4.120 0.002 0.000 0.295 315 V C -0.707 175.387 176.094 -0.000 0.000 1.035 315 V CA -0.439 61.811 62.300 -0.083 0.000 0.896 315 V CB 0.422 32.187 31.823 -0.096 0.000 0.986 315 V HN 0.556 nan 8.190 nan 0.000 0.447 316 Y N 0.000 120.217 120.300 -0.138 0.000 2.660 316 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 316 Y CA 0.000 58.000 58.100 -0.166 0.000 1.940 316 Y CB 0.000 38.390 38.460 -0.117 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758