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 3odq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.710 176.094 -0.640 0.000 1.182 1 V CA 0.000 61.925 62.300 -0.625 0.000 1.235 1 V CB 0.000 31.641 31.823 -0.303 0.000 1.184 2 H N 5.314 124.363 119.070 -0.034 0.000 2.675 2 H HA 0.508 5.064 4.556 -0.000 0.000 0.258 2 H C -1.191 174.113 175.328 -0.040 0.000 1.271 2 H CA -0.611 55.417 56.048 -0.033 0.000 1.462 2 H CB 1.108 30.855 29.762 -0.026 0.000 1.467 2 H HN 0.301 nan 8.280 nan 0.000 0.501 3 L N 3.114 124.346 121.223 0.016 0.000 2.275 3 L HA 0.160 4.499 4.340 -0.000 0.000 0.288 3 L C 1.107 177.977 176.870 0.000 0.000 1.046 3 L CA -0.258 54.577 54.840 -0.008 0.000 0.805 3 L CB 1.602 43.626 42.059 -0.059 0.000 1.193 3 L HN 0.617 nan 8.230 nan 0.000 0.426 4 T N 0.765 115.320 114.554 0.002 0.000 2.860 4 T HA 0.249 4.599 4.350 -0.000 0.000 0.299 4 T C -1.845 172.849 174.700 -0.010 0.000 1.045 4 T CA -1.429 60.671 62.100 -0.000 0.000 1.071 4 T CB 0.837 69.704 68.868 -0.001 0.000 0.985 4 T HN 0.380 nan 8.240 nan 0.000 0.537 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 1.507 178.803 177.300 -0.007 0.000 1.157 5 P CA 1.444 64.540 63.100 -0.008 0.000 0.880 5 P CB -0.011 31.687 31.700 -0.004 0.000 0.791 6 E N -0.170 120.028 120.200 -0.003 0.000 2.114 6 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 6 E C 1.929 178.527 176.600 -0.003 0.000 1.008 6 E CA 1.315 57.716 56.400 0.001 0.000 0.810 6 E CB -0.584 29.117 29.700 0.002 0.000 0.739 6 E HN 0.501 nan 8.360 nan 0.000 0.456 7 E N 1.082 121.272 120.200 -0.016 0.000 2.072 7 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 7 E C 2.063 178.630 176.600 -0.055 0.000 0.985 7 E CA 0.839 57.219 56.400 -0.033 0.000 0.801 7 E CB -0.071 29.603 29.700 -0.043 0.000 0.750 7 E HN 0.220 nan 8.360 nan 0.000 0.452 8 K N 0.789 121.158 120.400 -0.050 0.000 2.063 8 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 8 K C 2.462 179.044 176.600 -0.030 0.000 1.048 8 K CA 1.314 57.565 56.287 -0.059 0.000 0.928 8 K CB -0.323 32.153 32.500 -0.040 0.000 0.713 8 K HN -0.034 nan 8.250 nan 0.000 0.442 9 S N 0.832 116.530 115.700 -0.002 0.000 2.359 9 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 9 S C 2.159 176.788 174.600 0.048 0.000 1.035 9 S CA 1.364 59.579 58.200 0.026 0.000 1.018 9 S CB -0.243 62.974 63.200 0.028 0.000 0.876 9 S HN 0.381 nan 8.310 nan 0.000 0.448 10 A N 0.764 123.610 122.820 0.042 0.000 1.908 10 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 10 A C 2.374 180.031 177.584 0.122 0.000 1.181 10 A CA 1.891 53.977 52.037 0.082 0.000 0.627 10 A CB -1.109 17.931 19.000 0.067 0.000 0.818 10 A HN 0.467 nan 8.150 nan 0.000 0.445 11 V N -0.089 119.834 119.914 0.016 0.000 2.237 11 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 11 V C 2.794 178.935 176.094 0.078 0.000 1.046 11 V CA 2.548 64.787 62.300 -0.101 0.000 1.007 11 V CB -1.351 30.184 31.823 -0.478 0.000 0.638 11 V HN 0.650 nan 8.190 nan 0.000 0.445 12 T N 0.397 114.993 114.554 0.070 0.000 2.821 12 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 12 T C 2.059 176.915 174.700 0.261 0.000 1.046 12 T CA 1.337 63.556 62.100 0.199 0.000 1.139 12 T CB -0.494 68.456 68.868 0.137 0.000 0.871 12 T HN 0.536 nan 8.240 nan 0.000 0.454 13 A N 1.334 124.268 122.820 0.190 0.000 1.917 13 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 13 A C 2.230 179.960 177.584 0.242 0.000 1.182 13 A CA 1.351 53.500 52.037 0.186 0.000 0.633 13 A CB -0.842 18.245 19.000 0.147 0.000 0.819 13 A HN 0.386 nan 8.150 nan 0.000 0.448 14 L N -1.942 119.436 121.223 0.260 0.000 2.179 14 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 14 L C 2.173 179.230 176.870 0.313 0.000 1.096 14 L CA 1.075 56.042 54.840 0.213 0.000 0.779 14 L CB -0.446 41.586 42.059 -0.046 0.000 0.922 14 L HN 0.687 nan 8.230 nan 0.000 0.443 15 W N -0.044 121.334 121.300 0.131 0.000 2.358 15 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 15 W C 1.973 178.585 176.519 0.155 0.000 1.208 15 W CA 0.827 58.261 57.345 0.148 0.000 1.274 15 W CB -0.122 29.437 29.460 0.164 0.000 1.138 15 W HN 0.329 nan 8.180 nan 0.000 0.515 16 G N 0.534 109.495 108.800 0.267 0.000 2.537 16 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 16 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 16 G C 1.246 176.201 174.900 0.090 0.000 1.111 16 G CA 0.764 45.939 45.100 0.124 0.000 0.748 16 G HN 0.309 nan 8.290 nan 0.000 0.564 17 K N -0.373 120.134 120.400 0.178 0.000 2.374 17 K HA 0.241 4.560 4.320 -0.000 0.000 0.202 17 K C 0.011 176.693 176.600 0.136 0.000 1.040 17 K CA -0.318 56.061 56.287 0.154 0.000 1.085 17 K CB 1.507 34.143 32.500 0.227 0.000 0.873 17 K HN 0.103 nan 8.250 nan 0.000 0.539 18 V N 3.271 123.242 119.914 0.095 0.000 2.521 18 V HA -0.039 4.081 4.120 -0.000 0.000 0.286 18 V C 0.541 176.559 176.094 -0.125 0.000 1.034 18 V CA -0.545 61.749 62.300 -0.010 0.000 1.045 18 V CB 0.497 32.091 31.823 -0.381 0.000 0.974 18 V HN 0.318 nan 8.190 nan 0.000 0.480 19 N N 4.773 123.447 118.700 -0.045 0.000 2.549 19 N HA 0.011 4.750 4.740 -0.000 0.000 0.267 19 N C 1.078 176.536 175.510 -0.087 0.000 1.182 19 N CA -0.107 52.903 53.050 -0.067 0.000 1.019 19 N CB 1.338 39.798 38.487 -0.044 0.000 1.380 19 N HN 0.624 nan 8.380 nan 0.000 0.505 20 V N 0.156 119.979 119.914 -0.152 0.000 2.828 20 V HA -0.147 3.973 4.120 -0.000 0.000 0.260 20 V C 1.182 177.242 176.094 -0.057 0.000 1.101 20 V CA 1.401 63.613 62.300 -0.146 0.000 1.123 20 V CB -0.265 31.453 31.823 -0.175 0.000 0.704 20 V HN 0.444 nan 8.190 nan 0.000 0.493 21 D N 0.111 120.485 120.400 -0.043 0.000 2.333 21 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 21 D C 1.852 178.149 176.300 -0.006 0.000 0.984 21 D CA 1.030 55.017 54.000 -0.020 0.000 0.873 21 D CB 0.573 41.357 40.800 -0.026 0.000 0.935 21 D HN 0.678 nan 8.370 nan 0.000 0.521 22 E N -0.212 119.990 120.200 0.002 0.000 2.354 22 E HA 0.025 4.375 4.350 -0.000 0.000 0.203 22 E C 2.207 178.843 176.600 0.059 0.000 0.841 22 E CA -0.057 56.358 56.400 0.026 0.000 1.046 22 E CB 0.594 30.306 29.700 0.021 0.000 1.040 22 E HN -0.124 nan 8.360 nan 0.000 0.504 23 V N 1.620 121.583 119.914 0.081 0.000 2.278 23 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 23 V C 2.340 178.452 176.094 0.029 0.000 1.062 23 V CA 2.357 64.710 62.300 0.087 0.000 1.038 23 V CB -1.097 30.767 31.823 0.068 0.000 0.646 23 V HN 0.459 nan 8.190 nan 0.000 0.447 24 G N -0.176 108.641 108.800 0.028 0.000 2.446 24 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 24 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 24 G C 1.574 176.483 174.900 0.014 0.000 1.168 24 G CA 0.933 46.047 45.100 0.024 0.000 0.771 24 G HN 0.637 nan 8.290 nan 0.000 0.551 25 G N 0.026 108.840 108.800 0.023 0.000 2.509 25 G HA2 0.015 3.975 3.960 -0.000 0.000 0.218 25 G HA3 0.015 3.975 3.960 -0.000 0.000 0.218 25 G C 1.527 176.434 174.900 0.012 0.000 1.124 25 G CA 1.205 46.316 45.100 0.018 0.000 0.776 25 G HN 0.489 nan 8.290 nan 0.000 0.547 26 E N 1.103 121.312 120.200 0.014 0.000 2.021 26 E HA 0.159 4.508 4.350 -0.000 0.000 0.189 26 E C 2.764 179.342 176.600 -0.036 0.000 0.980 26 E CA 1.246 57.649 56.400 0.005 0.000 0.803 26 E CB -0.622 29.105 29.700 0.045 0.000 0.766 26 E HN 0.159 nan 8.360 nan 0.000 0.449 27 A N 0.859 123.645 122.820 -0.057 0.000 1.873 27 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 27 A C 2.264 179.815 177.584 -0.056 0.000 1.193 27 A CA 1.920 53.907 52.037 -0.082 0.000 0.629 27 A CB -1.054 17.878 19.000 -0.114 0.000 0.826 27 A HN 0.400 nan 8.150 nan 0.000 0.447 28 L N 0.045 121.250 121.223 -0.031 0.000 2.131 28 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 28 L C 2.297 179.179 176.870 0.021 0.000 1.092 28 L CA 2.272 57.110 54.840 -0.002 0.000 0.759 28 L CB -1.004 41.038 42.059 -0.028 0.000 0.903 28 L HN 0.286 nan 8.230 nan 0.000 0.435 29 G N -0.834 107.971 108.800 0.008 0.000 2.408 29 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.217 29 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.217 29 G C 1.757 176.640 174.900 -0.028 0.000 1.150 29 G CA 0.641 45.751 45.100 0.015 0.000 0.776 29 G HN 0.385 nan 8.290 nan 0.000 0.542 30 R N -0.444 120.015 120.500 -0.068 0.000 2.075 30 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 30 R C 2.550 178.740 176.300 -0.184 0.000 1.126 30 R CA 1.032 57.056 56.100 -0.126 0.000 0.963 30 R CB -0.545 29.668 30.300 -0.145 0.000 0.858 30 R HN 0.382 nan 8.270 nan 0.000 0.435 31 L N 1.017 122.151 121.223 -0.147 0.000 2.127 31 L HA -0.169 4.170 4.340 -0.000 0.000 0.211 31 L C 1.846 178.610 176.870 -0.176 0.000 1.089 31 L CA 1.460 56.203 54.840 -0.162 0.000 0.757 31 L CB -0.053 41.979 42.059 -0.044 0.000 0.899 31 L HN 0.169 nan 8.230 nan 0.000 0.434 32 L N -1.776 119.390 121.223 -0.094 0.000 2.240 32 L HA -0.087 4.252 4.340 -0.000 0.000 0.211 32 L C 2.132 178.945 176.870 -0.095 0.000 1.106 32 L CA 0.238 55.035 54.840 -0.071 0.000 0.793 32 L CB -0.130 41.962 42.059 0.056 0.000 0.927 32 L HN 0.107 nan 8.230 nan 0.000 0.446 33 V N -1.663 118.182 119.914 -0.116 0.000 2.500 33 V HA -0.112 4.008 4.120 -0.000 0.000 0.243 33 V C 2.224 178.220 176.094 -0.164 0.000 1.039 33 V CA 0.879 63.116 62.300 -0.105 0.000 1.053 33 V CB 0.245 32.016 31.823 -0.086 0.000 0.695 33 V HN 0.116 nan 8.190 nan 0.000 0.463 34 V N -1.078 118.649 119.914 -0.312 0.000 2.548 34 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 34 V C 0.771 176.574 176.094 -0.486 0.000 1.055 34 V CA 1.399 63.411 62.300 -0.480 0.000 1.065 34 V CB -0.491 30.859 31.823 -0.788 0.000 0.681 34 V HN 0.626 nan 8.190 nan 0.000 0.462 35 Y N -1.233 118.861 120.300 -0.342 0.000 2.562 35 Y HA 0.406 4.956 4.550 -0.000 0.000 0.363 35 Y C -1.821 173.599 175.900 -0.800 0.000 0.991 35 Y CA -3.646 53.934 58.100 -0.866 0.000 1.121 35 Y CB -0.026 37.638 38.460 -1.327 0.000 1.159 35 Y HN 0.207 nan 8.280 nan 0.000 0.651 36 P HA -0.230 nan 4.420 nan 0.000 0.219 36 P C 1.256 178.612 177.300 0.093 0.000 1.145 36 P CA 2.133 65.245 63.100 0.021 0.000 0.813 36 P CB -0.074 31.706 31.700 0.135 0.000 0.771 37 W N -0.786 120.549 121.300 0.057 0.000 2.467 37 W HA -0.085 4.575 4.660 -0.000 0.000 0.275 37 W C 1.698 178.237 176.519 0.033 0.000 1.239 37 W CA 1.281 58.647 57.345 0.036 0.000 1.266 37 W CB -2.389 27.086 29.460 0.025 0.000 1.112 37 W HN -0.100 nan 8.180 nan 0.000 0.576 38 T N -1.157 113.195 114.554 -0.336 0.000 2.929 38 T HA -0.244 4.106 4.350 -0.000 0.000 0.271 38 T C 1.493 176.048 174.700 -0.243 0.000 1.085 38 T CA 1.605 63.531 62.100 -0.289 0.000 1.125 38 T CB -0.697 67.914 68.868 -0.428 0.000 0.874 38 T HN 0.461 nan 8.240 nan 0.000 0.494 39 Q N 0.263 119.980 119.800 -0.138 0.000 2.561 39 Q HA 0.019 4.359 4.340 -0.000 0.000 0.217 39 Q C 2.398 178.369 176.000 -0.047 0.000 0.980 39 Q CA 0.376 56.130 55.803 -0.082 0.000 0.927 39 Q CB -0.212 28.534 28.738 0.015 0.000 0.980 39 Q HN 0.543 nan 8.270 nan 0.000 0.525 40 R N 0.028 120.525 120.500 -0.006 0.000 2.115 40 R HA -0.092 4.248 4.340 -0.000 0.000 0.226 40 R C 0.972 177.170 176.300 -0.171 0.000 1.100 40 R CA 0.956 57.031 56.100 -0.041 0.000 0.980 40 R CB 0.072 30.367 30.300 -0.009 0.000 0.875 40 R HN 0.221 nan 8.270 nan 0.000 0.445 41 F N -0.574 119.201 119.950 -0.292 0.000 2.780 41 F HA 0.114 4.640 4.527 -0.000 0.000 0.299 41 F C 0.415 176.178 175.800 -0.062 0.000 1.146 41 F CA 0.626 58.459 58.000 -0.279 0.000 1.428 41 F CB 0.338 39.060 39.000 -0.464 0.000 1.115 41 F HN -0.092 nan 8.300 nan 0.000 0.583 42 F N -0.453 119.482 119.950 -0.025 0.000 2.597 42 F HA 0.228 4.755 4.527 -0.000 0.000 0.336 42 F C 0.658 176.416 175.800 -0.071 0.000 1.432 42 F CA -0.618 57.230 58.000 -0.254 0.000 1.120 42 F CB 0.126 38.808 39.000 -0.530 0.000 1.253 42 F HN -0.095 nan 8.300 nan 0.000 0.546 43 E N -0.375 119.910 120.200 0.141 0.000 2.285 43 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 43 E C 1.992 178.689 176.600 0.161 0.000 0.997 43 E CA 0.955 57.429 56.400 0.124 0.000 0.845 43 E CB -0.048 29.692 29.700 0.067 0.000 0.782 43 E HN 0.373 nan 8.360 nan 0.000 0.491 44 S N 0.129 115.948 115.700 0.197 0.000 2.461 44 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 44 S C 1.688 176.507 174.600 0.366 0.000 1.005 44 S CA 0.111 58.452 58.200 0.234 0.000 0.942 44 S CB -0.592 62.744 63.200 0.226 0.000 0.776 44 S HN 0.266 nan 8.310 nan 0.000 0.514 45 F N 2.736 122.754 119.950 0.113 0.000 2.641 45 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 45 F C 2.124 177.964 175.800 0.067 0.000 1.146 45 F CA 0.089 58.137 58.000 0.080 0.000 1.464 45 F CB -0.336 38.724 39.000 0.099 0.000 1.101 45 F HN 0.573 nan 8.300 nan 0.000 0.585 46 G N 0.617 109.566 108.800 0.247 0.000 2.527 46 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.262 46 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.262 46 G C -0.603 174.377 174.900 0.133 0.000 1.153 46 G CA -0.066 45.121 45.100 0.146 0.000 0.954 46 G HN 0.224 nan 8.290 nan 0.000 0.552 47 D N 1.613 122.070 120.400 0.096 0.000 2.349 47 D HA 0.465 5.105 4.640 -0.000 0.000 0.266 47 D C 1.118 177.475 176.300 0.096 0.000 1.293 47 D CA 0.373 54.422 54.000 0.080 0.000 0.926 47 D CB -0.109 40.723 40.800 0.052 0.000 1.090 47 D HN 0.440 nan 8.370 nan 0.000 0.502 48 L N 2.994 124.276 121.223 0.100 0.000 3.347 48 L HA 0.104 4.444 4.340 -0.000 0.000 0.306 48 L C 1.612 178.525 176.870 0.071 0.000 1.301 48 L CA -0.182 54.719 54.840 0.102 0.000 0.985 48 L CB 0.275 42.416 42.059 0.138 0.000 1.400 48 L HN 0.353 nan 8.230 nan 0.000 0.601 49 S N -1.347 114.387 115.700 0.057 0.000 2.436 49 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 49 S C 1.021 175.641 174.600 0.035 0.000 1.014 49 S CA 0.798 59.024 58.200 0.044 0.000 0.950 49 S CB -0.211 63.012 63.200 0.039 0.000 0.784 49 S HN 0.501 nan 8.310 nan 0.000 0.504 50 T N -3.143 111.429 114.554 0.031 0.000 2.887 50 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 50 T C -2.756 171.955 174.700 0.018 0.000 1.087 50 T CA -1.781 60.332 62.100 0.022 0.000 1.009 50 T CB 1.361 70.239 68.868 0.017 0.000 1.203 50 T HN -0.236 nan 8.240 nan 0.000 0.518 51 P HA -0.041 nan 4.420 nan 0.000 0.216 51 P C 1.046 178.348 177.300 0.004 0.000 1.153 51 P CA 1.022 64.121 63.100 -0.000 0.000 0.848 51 P CB 0.004 31.697 31.700 -0.011 0.000 0.787 52 D N -0.361 120.043 120.400 0.006 0.000 2.123 52 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 52 D C 1.935 178.243 176.300 0.013 0.000 0.992 52 D CA 1.621 55.625 54.000 0.006 0.000 0.833 52 D CB -0.632 40.172 40.800 0.006 0.000 0.954 52 D HN 0.107 nan 8.370 nan 0.000 0.455 53 A N 0.973 123.805 122.820 0.019 0.000 1.930 53 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 53 A C 2.592 180.199 177.584 0.038 0.000 1.175 53 A CA 1.055 53.108 52.037 0.027 0.000 0.627 53 A CB -0.617 18.404 19.000 0.034 0.000 0.815 53 A HN 0.143 nan 8.150 nan 0.000 0.443 54 V N -0.043 119.896 119.914 0.042 0.000 2.307 54 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 54 V C 2.605 178.727 176.094 0.046 0.000 1.045 54 V CA 1.922 64.258 62.300 0.059 0.000 1.024 54 V CB -0.730 31.123 31.823 0.051 0.000 0.651 54 V HN 0.492 nan 8.190 nan 0.000 0.449 55 M N 0.874 120.488 119.600 0.023 0.000 2.229 55 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 55 M C 2.054 178.360 176.300 0.010 0.000 1.063 55 M CA 1.705 57.013 55.300 0.013 0.000 1.114 55 M CB -1.679 30.922 32.600 0.002 0.000 1.387 55 M HN 0.413 nan 8.290 nan 0.000 0.420 56 G N 0.450 109.255 108.800 0.008 0.000 3.141 56 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.218 56 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.218 56 G C 0.457 175.353 174.900 -0.006 0.000 1.170 56 G CA -0.295 44.805 45.100 -0.000 0.000 0.769 56 G HN 0.415 nan 8.290 nan 0.000 0.546 57 N N 1.392 120.093 118.700 0.000 0.000 2.411 57 N HA 0.117 4.857 4.740 -0.000 0.000 0.259 57 N C -1.082 174.390 175.510 -0.062 0.000 1.103 57 N CA -1.575 51.465 53.050 -0.017 0.000 0.954 57 N CB 2.321 40.821 38.487 0.021 0.000 1.085 57 N HN -0.064 nan 8.380 nan 0.000 0.485 58 P HA -0.175 nan 4.420 nan 0.000 0.216 58 P C 0.650 177.837 177.300 -0.188 0.000 1.153 58 P CA 1.609 64.642 63.100 -0.110 0.000 0.858 58 P CB 0.421 32.062 31.700 -0.098 0.000 0.789 59 K N -0.371 119.828 120.400 -0.335 0.000 2.097 59 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 59 K C 2.186 178.422 176.600 -0.606 0.000 1.049 59 K CA 1.113 56.994 56.287 -0.677 0.000 0.933 59 K CB -0.705 31.048 32.500 -1.245 0.000 0.717 59 K HN 0.018 nan 8.250 nan 0.000 0.442 60 V N 1.691 121.430 119.914 -0.291 0.000 2.270 60 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 60 V C 2.333 178.433 176.094 0.010 0.000 1.043 60 V CA 1.663 63.982 62.300 0.032 0.000 1.014 60 V CB -0.412 31.473 31.823 0.104 0.000 0.645 60 V HN 0.294 nan 8.190 nan 0.000 0.447 61 K N 0.082 120.465 120.400 -0.027 0.000 2.063 61 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 61 K C 2.195 178.793 176.600 -0.003 0.000 1.048 61 K CA 1.667 57.948 56.287 -0.011 0.000 0.928 61 K CB -0.339 32.147 32.500 -0.023 0.000 0.713 61 K HN 0.443 nan 8.250 nan 0.000 0.442 62 A N 0.273 123.069 122.820 -0.041 0.000 1.858 62 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 62 A C 2.012 179.637 177.584 0.068 0.000 1.190 62 A CA 1.882 53.904 52.037 -0.025 0.000 0.617 62 A CB -1.019 17.922 19.000 -0.099 0.000 0.827 62 A HN 0.641 nan 8.150 nan 0.000 0.443 63 H N -0.935 118.111 119.070 -0.040 0.000 2.421 63 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 63 H C 2.160 177.533 175.328 0.074 0.000 1.087 63 H CA 0.880 56.961 56.048 0.055 0.000 1.330 63 H CB -0.185 29.684 29.762 0.179 0.000 1.388 63 H HN 0.453 nan 8.280 nan 0.000 0.526 64 G N 0.768 109.661 108.800 0.155 0.000 2.440 64 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 64 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 64 G C 1.666 176.641 174.900 0.124 0.000 1.154 64 G CA 0.735 45.884 45.100 0.082 0.000 0.767 64 G HN 0.359 nan 8.290 nan 0.000 0.552 65 K N 0.532 120.996 120.400 0.105 0.000 2.103 65 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 65 K C 2.504 179.183 176.600 0.132 0.000 1.048 65 K CA 1.439 57.780 56.287 0.090 0.000 0.930 65 K CB -0.127 32.405 32.500 0.052 0.000 0.716 65 K HN 0.277 nan 8.250 nan 0.000 0.444 66 K N 0.050 120.553 120.400 0.172 0.000 1.978 66 K HA -0.146 4.173 4.320 -0.000 0.000 0.214 66 K C 2.048 178.794 176.600 0.243 0.000 1.049 66 K CA 1.865 58.263 56.287 0.185 0.000 0.939 66 K CB -0.348 32.275 32.500 0.204 0.000 0.721 66 K HN -0.042 nan 8.250 nan 0.000 0.441 67 V N 1.984 122.094 119.914 0.327 0.000 2.252 67 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 67 V C 2.320 178.693 176.094 0.465 0.000 1.056 67 V CA 1.820 64.350 62.300 0.384 0.000 1.022 67 V CB -0.613 31.403 31.823 0.322 0.000 0.641 67 V HN 0.271 nan 8.190 nan 0.000 0.445 68 L N 1.316 122.728 121.223 0.316 0.000 2.081 68 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 68 L C 2.314 179.434 176.870 0.417 0.000 1.080 68 L CA 2.381 57.416 54.840 0.324 0.000 0.754 68 L CB -1.120 41.046 42.059 0.178 0.000 0.893 68 L HN 0.308 nan 8.230 nan 0.000 0.433 69 G N -1.369 107.604 108.800 0.288 0.000 2.418 69 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 69 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 69 G C 1.640 176.682 174.900 0.236 0.000 1.158 69 G CA 0.743 45.977 45.100 0.224 0.000 0.771 69 G HN 0.624 nan 8.290 nan 0.000 0.545 70 A N 0.518 123.480 122.820 0.238 0.000 1.917 70 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 70 A C 2.172 179.902 177.584 0.245 0.000 1.182 70 A CA 1.678 53.763 52.037 0.080 0.000 0.633 70 A CB -0.587 18.494 19.000 0.136 0.000 0.819 70 A HN 0.300 nan 8.150 nan 0.000 0.448 71 F N 0.482 120.627 119.950 0.324 0.000 2.113 71 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 71 F C 2.857 178.825 175.800 0.280 0.000 1.103 71 F CA 1.504 59.687 58.000 0.306 0.000 1.248 71 F CB -0.841 38.292 39.000 0.222 0.000 0.999 71 F HN 0.123 nan 8.300 nan 0.000 0.475 72 S N -0.282 115.791 115.700 0.622 0.000 2.380 72 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 72 S C 1.847 176.658 174.600 0.352 0.000 1.043 72 S CA 1.737 60.318 58.200 0.635 0.000 1.038 72 S CB -0.508 63.003 63.200 0.517 0.000 0.872 72 S HN 0.387 nan 8.310 nan 0.000 0.456 73 D N 0.781 121.315 120.400 0.223 0.000 2.117 73 D HA -0.049 4.590 4.640 -0.000 0.000 0.197 73 D C 2.107 178.493 176.300 0.142 0.000 0.987 73 D CA 1.297 55.351 54.000 0.090 0.000 0.829 73 D CB -0.703 40.021 40.800 -0.127 0.000 0.961 73 D HN 0.411 nan 8.370 nan 0.000 0.460 74 G N 0.840 109.773 108.800 0.223 0.000 2.421 74 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 74 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 74 G C 1.922 176.900 174.900 0.131 0.000 1.171 74 G CA 0.428 45.674 45.100 0.243 0.000 0.775 74 G HN 0.348 nan 8.290 nan 0.000 0.543 75 L N 0.535 121.811 121.223 0.089 0.000 2.127 75 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 75 L C 3.187 180.103 176.870 0.076 0.000 1.089 75 L CA 1.129 55.972 54.840 0.004 0.000 0.757 75 L CB -0.114 41.892 42.059 -0.089 0.000 0.899 75 L HN 0.341 nan 8.230 nan 0.000 0.434 76 A N -2.059 120.868 122.820 0.179 0.000 2.072 76 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 76 A C 0.619 178.255 177.584 0.087 0.000 1.156 76 A CA 0.647 52.787 52.037 0.172 0.000 0.701 76 A CB -0.359 18.800 19.000 0.266 0.000 0.816 76 A HN 0.500 nan 8.150 nan 0.000 0.458 77 H N -0.394 118.690 119.070 0.023 0.000 2.500 77 H HA 0.412 4.968 4.556 -0.000 0.000 0.243 77 H C 0.961 176.287 175.328 -0.004 0.000 1.318 77 H CA -0.492 55.562 56.048 0.010 0.000 1.077 77 H CB -0.107 29.664 29.762 0.015 0.000 1.748 77 H HN 0.255 nan 8.280 nan 0.000 0.556 78 L N -0.583 120.662 121.223 0.037 0.000 2.137 78 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 78 L C 1.229 178.087 176.870 -0.021 0.000 1.085 78 L CA 1.385 56.217 54.840 -0.013 0.000 0.760 78 L CB -0.000 42.030 42.059 -0.048 0.000 0.893 78 L HN 0.394 nan 8.230 nan 0.000 0.434 79 D N -0.480 119.913 120.400 -0.012 0.000 2.339 79 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 79 D C 0.376 176.675 176.300 -0.001 0.000 1.050 79 D CA 0.438 54.428 54.000 -0.018 0.000 0.856 79 D CB 0.101 40.888 40.800 -0.023 0.000 0.922 79 D HN 0.263 nan 8.370 nan 0.000 0.518 80 N N 0.502 119.223 118.700 0.035 0.000 2.651 80 N HA 0.079 4.819 4.740 -0.000 0.000 0.277 80 N C 0.819 176.360 175.510 0.052 0.000 1.787 80 N CA -0.058 53.014 53.050 0.036 0.000 0.818 80 N CB 0.076 38.600 38.487 0.062 0.000 1.316 80 N HN -0.145 nan 8.380 nan 0.000 0.503 81 L N -0.091 121.144 121.223 0.020 0.000 2.131 81 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 81 L C 2.399 179.295 176.870 0.044 0.000 1.092 81 L CA 0.934 55.798 54.840 0.040 0.000 0.759 81 L CB -0.209 41.803 42.059 -0.078 0.000 0.903 81 L HN 0.432 nan 8.230 nan 0.000 0.435 82 K N 0.595 120.975 120.400 -0.034 0.000 2.009 82 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 82 K C 2.077 178.658 176.600 -0.032 0.000 1.049 82 K CA 1.706 57.944 56.287 -0.083 0.000 0.929 82 K CB -0.373 32.016 32.500 -0.185 0.000 0.714 82 K HN 0.329 nan 8.250 nan 0.000 0.440 83 G N 0.006 108.792 108.800 -0.024 0.000 2.418 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 83 G C 1.433 176.312 174.900 -0.034 0.000 1.158 83 G CA 1.407 46.493 45.100 -0.023 0.000 0.771 83 G HN 0.360 nan 8.290 nan 0.000 0.545 84 T N 0.864 115.406 114.554 -0.021 0.000 2.699 84 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 84 T C 1.371 175.943 174.700 -0.213 0.000 1.036 84 T CA 1.046 63.072 62.100 -0.122 0.000 1.147 84 T CB -0.278 68.573 68.868 -0.027 0.000 0.862 84 T HN 0.217 nan 8.240 nan 0.000 0.446 85 F N 0.536 120.401 119.950 -0.142 0.000 2.730 85 F HA 0.579 5.106 4.527 -0.000 0.000 0.295 85 F C 1.688 177.422 175.800 -0.111 0.000 1.143 85 F CA -0.970 56.943 58.000 -0.145 0.000 1.367 85 F CB -0.573 38.310 39.000 -0.195 0.000 0.970 85 F HN 0.080 nan 8.300 nan 0.000 0.514 86 A N 0.264 123.091 122.820 0.013 0.000 1.845 86 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 86 A C 2.403 179.981 177.584 -0.012 0.000 1.195 86 A CA 2.565 54.607 52.037 0.008 0.000 0.616 86 A CB -1.198 17.797 19.000 -0.008 0.000 0.832 86 A HN 0.395 nan 8.150 nan 0.000 0.443 87 T N -1.426 113.102 114.554 -0.044 0.000 2.915 87 T HA 0.016 4.365 4.350 -0.000 0.000 0.269 87 T C 1.724 176.405 174.700 -0.032 0.000 1.071 87 T CA 1.308 63.380 62.100 -0.046 0.000 1.132 87 T CB -0.407 68.424 68.868 -0.061 0.000 0.878 87 T HN 0.274 nan 8.240 nan 0.000 0.479 88 L N 1.636 122.854 121.223 -0.008 0.000 2.240 88 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 88 L C 3.120 180.074 176.870 0.140 0.000 1.106 88 L CA 1.125 56.023 54.840 0.097 0.000 0.793 88 L CB -0.514 41.624 42.059 0.131 0.000 0.927 88 L HN 0.472 nan 8.230 nan 0.000 0.446 89 S N -0.331 115.381 115.700 0.021 0.000 2.387 89 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 89 S C 1.691 176.221 174.600 -0.116 0.000 1.026 89 S CA 0.894 59.046 58.200 -0.080 0.000 0.972 89 S CB -0.130 63.024 63.200 -0.077 0.000 0.814 89 S HN 0.443 nan 8.310 nan 0.000 0.477 90 E N 0.630 120.781 120.200 -0.082 0.000 2.150 90 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 90 E C 2.070 178.606 176.600 -0.108 0.000 0.985 90 E CA 1.089 57.430 56.400 -0.099 0.000 0.814 90 E CB -0.310 29.350 29.700 -0.065 0.000 0.752 90 E HN 0.527 nan 8.360 nan 0.000 0.466 91 L N 0.433 121.592 121.223 -0.107 0.000 2.056 91 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 91 L C 1.755 178.479 176.870 -0.244 0.000 1.078 91 L CA 2.013 56.739 54.840 -0.190 0.000 0.749 91 L CB -0.403 41.499 42.059 -0.262 0.000 0.901 91 L HN 0.026 nan 8.230 nan 0.000 0.433 92 H N -2.234 116.809 119.070 -0.044 0.000 2.482 92 H HA 0.069 4.625 4.556 -0.000 0.000 0.286 92 H C 2.062 177.438 175.328 0.081 0.000 1.017 92 H CA 1.254 57.329 56.048 0.045 0.000 1.322 92 H CB -0.096 29.659 29.762 -0.012 0.000 1.426 92 H HN 0.376 nan 8.280 nan 0.000 0.546 93 C N -0.108 119.159 119.300 -0.055 0.000 2.684 93 C HA 0.006 4.466 4.460 -0.000 0.000 0.283 93 C C 2.070 177.007 174.990 -0.090 0.000 1.346 93 C CA 0.424 59.228 59.018 -0.356 0.000 1.707 93 C CB -0.067 27.002 27.740 -1.120 0.000 2.137 93 C HN 0.538 nan 8.230 nan 0.000 0.544 94 D N 0.673 120.990 120.400 -0.139 0.000 2.183 94 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 94 D C 2.058 178.228 176.300 -0.217 0.000 0.969 94 D CA 1.163 55.125 54.000 -0.064 0.000 0.842 94 D CB -0.164 40.607 40.800 -0.048 0.000 0.957 94 D HN 0.328 nan 8.370 nan 0.000 0.484 95 K N -0.043 120.200 120.400 -0.260 0.000 2.161 95 K HA 0.223 4.543 4.320 -0.000 0.000 0.205 95 K C 1.933 178.305 176.600 -0.380 0.000 1.035 95 K CA 0.406 56.527 56.287 -0.277 0.000 0.970 95 K CB -0.174 32.243 32.500 -0.139 0.000 0.866 95 K HN -0.005 nan 8.250 nan 0.000 0.461 96 L N -0.189 120.930 121.223 -0.174 0.000 2.209 96 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 96 L C -0.075 176.982 176.870 0.311 0.000 1.094 96 L CA 0.468 55.385 54.840 0.128 0.000 0.790 96 L CB -0.334 41.912 42.059 0.312 0.000 0.932 96 L HN 0.443 nan 8.230 nan 0.000 0.447 97 H N -1.327 117.973 119.070 0.382 0.000 2.882 97 H HA -0.089 4.467 4.556 -0.000 0.000 0.314 97 H C -0.424 175.179 175.328 0.459 0.000 1.270 97 H CA 0.064 56.355 56.048 0.405 0.000 1.165 97 H CB -2.237 27.691 29.762 0.276 0.000 1.436 97 H HN 0.044 nan 8.280 nan 0.000 0.431 98 V N 1.348 121.551 119.914 0.481 0.000 2.432 98 V HA 0.023 4.142 4.120 -0.000 0.000 0.271 98 V C 1.109 177.230 176.094 0.044 0.000 1.046 98 V CA -0.327 62.055 62.300 0.137 0.000 0.945 98 V CB 1.429 33.263 31.823 0.017 0.000 0.992 98 V HN 0.359 nan 8.190 nan 0.000 0.471 99 D N 8.601 128.933 120.400 -0.114 0.000 2.472 99 D HA 0.024 4.664 4.640 -0.000 0.000 0.248 99 D C -0.800 175.166 176.300 -0.557 0.000 1.174 99 D CA -1.286 52.576 54.000 -0.230 0.000 0.883 99 D CB 1.190 41.904 40.800 -0.143 0.000 1.149 99 D HN 0.319 nan 8.370 nan 0.000 0.488 100 P HA -0.199 nan 4.420 nan 0.000 0.224 100 P C 0.906 178.007 177.300 -0.332 0.000 1.142 100 P CA 0.952 63.825 63.100 -0.378 0.000 0.778 100 P CB 0.312 32.149 31.700 0.228 0.000 0.764 101 E N -0.144 119.891 120.200 -0.274 0.000 2.150 101 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 101 E C 1.844 178.318 176.600 -0.209 0.000 0.985 101 E CA 0.510 56.815 56.400 -0.159 0.000 0.814 101 E CB -0.178 29.454 29.700 -0.112 0.000 0.752 101 E HN 0.269 nan 8.360 nan 0.000 0.466 102 N N 0.128 118.604 118.700 -0.374 0.000 2.289 102 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 102 N C 1.467 176.852 175.510 -0.207 0.000 1.016 102 N CA 0.865 53.718 53.050 -0.329 0.000 0.872 102 N CB -0.123 38.119 38.487 -0.408 0.000 0.973 102 N HN 0.159 nan 8.380 nan 0.000 0.433 103 F N 1.322 121.264 119.950 -0.012 0.000 2.206 103 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 103 F C 2.521 178.332 175.800 0.019 0.000 1.090 103 F CA 0.331 58.324 58.000 -0.012 0.000 1.323 103 F CB -0.778 38.195 39.000 -0.045 0.000 1.028 103 F HN 0.005 nan 8.300 nan 0.000 0.492 104 R N 0.923 121.504 120.500 0.135 0.000 2.075 104 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 104 R C 2.047 178.396 176.300 0.080 0.000 1.126 104 R CA 1.225 57.382 56.100 0.095 0.000 0.963 104 R CB -0.516 29.814 30.300 0.050 0.000 0.858 104 R HN 0.309 nan 8.270 nan 0.000 0.435 105 L N 0.724 121.968 121.223 0.034 0.000 2.046 105 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 105 L C 2.520 179.477 176.870 0.146 0.000 1.077 105 L CA 0.734 55.610 54.840 0.060 0.000 0.747 105 L CB -0.440 41.553 42.059 -0.110 0.000 0.896 105 L HN 0.252 nan 8.230 nan 0.000 0.432 106 L N 0.205 121.503 121.223 0.125 0.000 1.994 106 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 106 L C 2.426 179.359 176.870 0.104 0.000 1.071 106 L CA 2.178 57.092 54.840 0.123 0.000 0.745 106 L CB -1.138 41.022 42.059 0.169 0.000 0.892 106 L HN 0.175 nan 8.230 nan 0.000 0.431 107 G N -1.280 107.619 108.800 0.165 0.000 2.462 107 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 107 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 107 G C 1.417 176.371 174.900 0.091 0.000 1.121 107 G CA 1.046 46.241 45.100 0.159 0.000 0.758 107 G HN 0.439 nan 8.290 nan 0.000 0.559 108 N N -0.165 118.593 118.700 0.095 0.000 2.207 108 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 108 N C 2.272 177.815 175.510 0.054 0.000 1.020 108 N CA 0.661 53.763 53.050 0.088 0.000 0.858 108 N CB -0.256 38.297 38.487 0.109 0.000 0.991 108 N HN 0.130 nan 8.380 nan 0.000 0.427 109 V N 0.982 120.924 119.914 0.046 0.000 2.720 109 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 109 V C 2.081 178.130 176.094 -0.075 0.000 1.082 109 V CA 0.941 63.229 62.300 -0.020 0.000 1.101 109 V CB -0.450 31.350 31.823 -0.038 0.000 0.693 109 V HN 0.246 nan 8.190 nan 0.000 0.479 110 L N 0.032 121.202 121.223 -0.087 0.000 2.068 110 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 110 L C 2.350 179.120 176.870 -0.166 0.000 1.076 110 L CA 1.676 56.420 54.840 -0.160 0.000 0.753 110 L CB -0.434 41.484 42.059 -0.234 0.000 0.910 110 L HN 0.135 nan 8.230 nan 0.000 0.439 111 V N -1.047 118.823 119.914 -0.073 0.000 2.568 111 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 111 V C 2.607 178.683 176.094 -0.030 0.000 1.072 111 V CA 1.722 64.015 62.300 -0.012 0.000 1.084 111 V CB -1.201 30.706 31.823 0.140 0.000 0.676 111 V HN 0.610 nan 8.190 nan 0.000 0.469 112 C N -0.584 118.691 119.300 -0.042 0.000 2.476 112 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 112 C C 2.710 177.633 174.990 -0.112 0.000 1.274 112 C CA 0.805 59.800 59.018 -0.039 0.000 1.713 112 C CB -0.582 27.129 27.740 -0.048 0.000 2.039 112 C HN 0.461 nan 8.230 nan 0.000 0.484 113 V N 1.063 120.864 119.914 -0.189 0.000 2.515 113 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 113 V C 2.263 178.111 176.094 -0.409 0.000 1.058 113 V CA 1.490 63.621 62.300 -0.281 0.000 1.064 113 V CB -0.744 30.904 31.823 -0.291 0.000 0.675 113 V HN 0.540 nan 8.190 nan 0.000 0.461 114 L N 0.263 121.211 121.223 -0.458 0.000 2.005 114 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 114 L C 2.827 179.284 176.870 -0.689 0.000 1.072 114 L CA 1.719 56.139 54.840 -0.700 0.000 0.744 114 L CB -0.856 40.457 42.059 -1.244 0.000 0.895 114 L HN 0.360 nan 8.230 nan 0.000 0.433 115 A N -0.995 121.411 122.820 -0.689 0.000 1.940 115 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 115 A C 2.254 179.893 177.584 0.092 0.000 1.176 115 A CA 1.858 53.845 52.037 -0.083 0.000 0.631 115 A CB -1.076 18.136 19.000 0.352 0.000 0.814 115 A HN 0.573 nan 8.150 nan 0.000 0.446 116 H N -1.180 117.870 119.070 -0.034 0.000 2.387 116 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 116 H C 1.820 177.246 175.328 0.165 0.000 1.090 116 H CA 2.020 58.098 56.048 0.050 0.000 1.332 116 H CB -0.133 29.639 29.762 0.017 0.000 1.386 116 H HN 0.799 nan 8.280 nan 0.000 0.516 117 H N -1.796 117.252 119.070 -0.036 0.000 2.465 117 H HA -0.019 4.537 4.556 -0.000 0.000 0.289 117 H C 1.166 176.389 175.328 -0.176 0.000 1.022 117 H CA 0.499 56.464 56.048 -0.139 0.000 1.340 117 H CB 0.287 30.040 29.762 -0.014 0.000 1.437 117 H HN 0.270 nan 8.280 nan 0.000 0.539 118 F N 0.582 120.517 119.950 -0.025 0.000 2.727 118 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 118 F C 1.904 177.730 175.800 0.042 0.000 1.097 118 F CA 0.444 58.444 58.000 0.001 0.000 1.330 118 F CB -0.052 38.945 39.000 -0.005 0.000 1.084 118 F HN 0.197 nan 8.300 nan 0.000 0.578 119 G N 1.077 109.984 108.800 0.178 0.000 2.684 119 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.332 119 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.332 119 G C 1.480 176.487 174.900 0.178 0.000 1.306 119 G CA 0.888 46.070 45.100 0.137 0.000 1.002 119 G HN 0.313 nan 8.290 nan 0.000 0.545 120 K N 0.813 121.287 120.400 0.123 0.000 2.281 120 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 120 K C 2.436 179.126 176.600 0.150 0.000 1.046 120 K CA 1.728 58.083 56.287 0.114 0.000 0.938 120 K CB -0.201 32.343 32.500 0.074 0.000 0.737 120 K HN 0.638 nan 8.250 nan 0.000 0.458 121 E N -0.551 119.772 120.200 0.204 0.000 2.204 121 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 121 E C -0.059 176.725 176.600 0.307 0.000 0.989 121 E CA 0.313 56.865 56.400 0.253 0.000 0.824 121 E CB 0.067 29.969 29.700 0.337 0.000 0.756 121 E HN 0.118 nan 8.360 nan 0.000 0.477 122 F N 2.619 122.638 119.950 0.115 0.000 2.626 122 F HA 0.056 4.583 4.527 -0.000 0.000 0.353 122 F C 0.555 176.377 175.800 0.037 0.000 1.230 122 F CA -0.536 57.485 58.000 0.036 0.000 1.298 122 F CB -0.624 38.382 39.000 0.010 0.000 1.670 122 F HN -0.236 nan 8.300 nan 0.000 0.633 123 T N 1.866 116.404 114.554 -0.027 0.000 2.766 123 T HA 0.211 4.561 4.350 -0.000 0.000 0.295 123 T C -1.619 172.950 174.700 -0.218 0.000 1.024 123 T CA -1.338 60.713 62.100 -0.081 0.000 1.018 123 T CB 1.249 70.104 68.868 -0.022 0.000 1.002 123 T HN 0.185 nan 8.240 nan 0.000 0.532 124 P HA 0.018 nan 4.420 nan 0.000 0.215 124 P C -1.486 175.725 177.300 -0.148 0.000 1.153 124 P CA 1.155 64.162 63.100 -0.155 0.000 0.853 124 P CB -0.983 30.669 31.700 -0.080 0.000 0.788 125 P HA -0.087 nan 4.420 nan 0.000 0.218 125 P C 1.413 178.666 177.300 -0.078 0.000 1.149 125 P CA 1.030 64.089 63.100 -0.068 0.000 0.817 125 P CB -0.349 31.330 31.700 -0.035 0.000 0.785 126 V N -0.042 119.804 119.914 -0.114 0.000 2.379 126 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 126 V C 2.647 178.641 176.094 -0.167 0.000 1.044 126 V CA 1.748 64.005 62.300 -0.072 0.000 1.036 126 V CB -1.313 30.495 31.823 -0.025 0.000 0.664 126 V HN 0.179 nan 8.190 nan 0.000 0.453 127 Q N 0.297 119.770 119.800 -0.545 0.000 2.170 127 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 127 Q C 2.164 178.088 176.000 -0.127 0.000 0.976 127 Q CA 1.772 57.236 55.803 -0.564 0.000 0.858 127 Q CB -0.204 28.139 28.738 -0.660 0.000 0.907 127 Q HN 0.628 nan 8.270 nan 0.000 0.433 128 A N 0.382 123.140 122.820 -0.105 0.000 2.015 128 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 128 A C 2.147 179.723 177.584 -0.013 0.000 1.163 128 A CA 1.345 53.358 52.037 -0.040 0.000 0.646 128 A CB -0.531 18.444 19.000 -0.043 0.000 0.806 128 A HN 0.529 nan 8.150 nan 0.000 0.448 129 A N -1.738 121.075 122.820 -0.013 0.000 1.898 129 A HA 0.058 4.377 4.320 -0.000 0.000 0.214 129 A C 2.005 179.542 177.584 -0.079 0.000 1.183 129 A CA 1.119 53.128 52.037 -0.048 0.000 0.622 129 A CB -0.674 18.285 19.000 -0.067 0.000 0.824 129 A HN 0.508 nan 8.150 nan 0.000 0.444 130 Y N 0.292 120.582 120.300 -0.017 0.000 2.352 130 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 130 Y C 2.694 178.600 175.900 0.009 0.000 1.136 130 Y CA 1.579 59.685 58.100 0.010 0.000 1.227 130 Y CB 0.122 38.660 38.460 0.129 0.000 0.991 130 Y HN 0.296 nan 8.280 nan 0.000 0.545 131 Q N 0.242 120.119 119.800 0.128 0.000 2.172 131 Q HA -0.141 4.198 4.340 -0.000 0.000 0.200 131 Q C 1.840 177.860 176.000 0.033 0.000 0.964 131 Q CA 1.224 57.076 55.803 0.082 0.000 0.855 131 Q CB -0.111 28.660 28.738 0.055 0.000 0.918 131 Q HN 0.501 nan 8.270 nan 0.000 0.444 132 K N -0.319 120.080 120.400 -0.001 0.000 2.155 132 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 132 K C 2.144 178.703 176.600 -0.069 0.000 1.052 132 K CA 0.612 56.880 56.287 -0.032 0.000 0.948 132 K CB 0.122 32.599 32.500 -0.038 0.000 0.728 132 K HN -0.064 nan 8.250 nan 0.000 0.448 133 V N 1.245 121.108 119.914 -0.084 0.000 2.244 133 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 133 V C 2.217 178.277 176.094 -0.055 0.000 1.042 133 V CA 1.813 64.044 62.300 -0.115 0.000 1.006 133 V CB -0.239 31.461 31.823 -0.206 0.000 0.641 133 V HN 0.148 nan 8.190 nan 0.000 0.446 134 V N -0.489 119.447 119.914 0.037 0.000 2.867 134 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 134 V C 2.380 178.485 176.094 0.018 0.000 1.099 134 V CA 1.679 64.034 62.300 0.091 0.000 1.122 134 V CB -1.654 30.269 31.823 0.167 0.000 0.708 134 V HN 0.427 nan 8.190 nan 0.000 0.490 135 A N 1.436 124.252 122.820 -0.006 0.000 1.898 135 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 135 A C 2.368 179.913 177.584 -0.065 0.000 1.183 135 A CA 1.476 53.504 52.037 -0.015 0.000 0.622 135 A CB -1.191 17.804 19.000 -0.008 0.000 0.824 135 A HN 0.566 nan 8.150 nan 0.000 0.444 136 G N -0.589 108.145 108.800 -0.111 0.000 2.408 136 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 136 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 136 G C 1.477 176.230 174.900 -0.244 0.000 1.150 136 G CA 1.189 46.194 45.100 -0.158 0.000 0.776 136 G HN 0.279 nan 8.290 nan 0.000 0.542 137 V N 1.361 121.081 119.914 -0.324 0.000 2.307 137 V HA -0.074 4.045 4.120 -0.000 0.000 0.245 137 V C 3.297 179.075 176.094 -0.527 0.000 1.045 137 V CA 1.999 63.919 62.300 -0.633 0.000 1.024 137 V CB -0.659 30.712 31.823 -0.753 0.000 0.651 137 V HN 0.454 nan 8.190 nan 0.000 0.449 138 A N 0.364 123.041 122.820 -0.238 0.000 1.898 138 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 138 A C 2.191 179.751 177.584 -0.040 0.000 1.181 138 A CA 1.916 53.908 52.037 -0.075 0.000 0.620 138 A CB -0.787 18.271 19.000 0.096 0.000 0.819 138 A HN 0.587 nan 8.150 nan 0.000 0.442 139 N N 0.803 119.484 118.700 -0.031 0.000 2.104 139 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 139 N C 1.830 177.344 175.510 0.006 0.000 1.024 139 N CA 1.923 55.006 53.050 0.054 0.000 0.853 139 N CB -0.330 38.184 38.487 0.046 0.000 1.008 139 N HN 0.357 nan 8.380 nan 0.000 0.424 140 A N 0.885 123.630 122.820 -0.125 0.000 1.929 140 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 140 A C 2.217 179.713 177.584 -0.147 0.000 1.176 140 A CA 0.671 52.632 52.037 -0.127 0.000 0.628 140 A CB -0.653 18.229 19.000 -0.197 0.000 0.816 140 A HN 0.351 nan 8.150 nan 0.000 0.444 141 L N -0.670 120.367 121.223 -0.309 0.000 2.265 141 L HA 0.052 4.392 4.340 -0.000 0.000 0.215 141 L C 2.084 178.757 176.870 -0.329 0.000 1.117 141 L CA 1.738 56.341 54.840 -0.395 0.000 0.782 141 L CB -0.226 41.401 42.059 -0.720 0.000 0.914 141 L HN 0.294 nan 8.230 nan 0.000 0.441 142 A N -2.665 120.064 122.820 -0.151 0.000 2.423 142 A HA 0.029 4.349 4.320 -0.000 0.000 0.246 142 A C 1.655 179.034 177.584 -0.341 0.000 1.278 142 A CA 0.217 52.220 52.037 -0.056 0.000 0.903 142 A CB -0.931 18.166 19.000 0.163 0.000 0.997 142 A HN 0.588 nan 8.150 nan 0.000 0.510 143 H N 0.681 119.564 119.070 -0.311 0.000 2.456 143 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 143 H C 1.295 176.518 175.328 -0.174 0.000 1.079 143 H CA 1.668 57.575 56.048 -0.235 0.000 1.322 143 H CB 0.266 29.978 29.762 -0.082 0.000 1.388 143 H HN 0.144 nan 8.280 nan 0.000 0.538 144 K N -0.038 120.147 120.400 -0.359 0.000 2.525 144 K HA -0.040 4.280 4.320 -0.000 0.000 0.192 144 K C 0.395 176.852 176.600 -0.239 0.000 1.029 144 K CA 0.325 56.404 56.287 -0.345 0.000 1.029 144 K CB -0.020 32.302 32.500 -0.297 0.000 0.814 144 K HN 0.478 nan 8.250 nan 0.000 0.503 145 Y N -0.762 119.426 120.300 -0.186 0.000 2.449 145 Y HA 0.171 4.721 4.550 -0.000 0.000 0.254 145 Y C 0.777 176.686 175.900 0.015 0.000 1.140 145 Y CA -0.611 57.443 58.100 -0.077 0.000 1.272 145 Y CB 0.069 38.501 38.460 -0.047 0.000 1.114 145 Y HN 0.114 nan 8.280 nan 0.000 0.525 146 H N 0.000 119.098 119.070 0.046 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.055 56.048 0.011 0.000 1.023 146 H CB 0.000 29.788 29.762 0.043 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496