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 1qnx_1_A DATA FIRST_RESID -4 DATA SEQUENCE AEAEFNNYcK IKcLKGGVHT AcKYGSLKPN cGNKVVVSYG LTKQEKQDIL DATA SEQUENCE KEHNDFRQKI ARGLETRGNP GPQPPAKNMK NLVWNDELAY VAQVWANQcQ DATA SEQUENCE YGHDTcRDVA KYQVGQNVAL TGSTAAKYDD PVKLVKMWED EVKDYNPKKK DATA SEQUENCE FSGNDFLKTG HYTQMVWANT KEVGcGSIKY IQEKWHKHYL VcNYGPSGNF DATA SEQUENCE KNEELYQTK 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.494 177.584 -0.151 0.000 1.274 -4 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 -4 A CB 0.000 19.021 19.000 0.035 0.000 0.831 -3 E N 0.774 120.974 120.200 0.001 0.000 2.171 -3 E HA -0.117 4.232 4.350 -0.002 0.000 0.197 -3 E C 1.700 178.293 176.600 -0.012 0.000 0.997 -3 E CA 1.470 57.940 56.400 0.116 0.000 0.810 -3 E CB -0.391 29.379 29.700 0.117 0.000 0.738 -3 E HN 0.733 nan 8.360 nan 0.000 0.467 -2 A N 2.210 124.910 122.820 -0.200 0.000 2.070 -2 A HA -0.245 4.073 4.320 -0.002 0.000 0.220 -2 A C 2.114 179.431 177.584 -0.444 0.000 1.159 -2 A CA 1.486 53.388 52.037 -0.226 0.000 0.656 -2 A CB -0.752 18.180 19.000 -0.114 0.000 0.800 -2 A HN 0.611 nan 8.150 nan 0.000 0.453 -1 E N -1.073 118.563 120.200 -0.940 0.000 2.267 -1 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 -1 E C 0.829 177.132 176.600 -0.495 0.000 0.998 -1 E CA 1.089 57.009 56.400 -0.801 0.000 0.830 -1 E CB -0.460 28.749 29.700 -0.818 0.000 0.751 -1 E HN 0.599 nan 8.360 nan 0.000 0.491 0 F N 1.438 121.342 119.950 -0.077 0.000 2.773 0 F HA 0.215 4.741 4.527 -0.002 0.000 0.304 0 F C 0.407 176.169 175.800 -0.064 0.000 1.129 0 F CA -0.326 57.649 58.000 -0.040 0.000 1.378 0 F CB -0.233 38.739 39.000 -0.047 0.000 1.095 0 F HN -0.131 nan 8.300 nan 0.000 0.565 1 N N 0.866 119.566 118.700 0.000 0.000 2.518 1 N HA 0.017 4.756 4.740 -0.002 0.000 0.283 1 N C -0.382 174.971 175.510 -0.260 0.000 1.119 1 N CA -0.241 52.682 53.050 -0.212 0.000 0.983 1 N CB 0.598 38.779 38.487 -0.511 0.000 1.139 1 N HN -0.069 nan 8.380 nan 0.000 0.465 2 N N 1.771 120.316 118.700 -0.258 0.000 2.555 2 N HA 0.062 4.801 4.740 -0.002 0.000 0.244 2 N C -0.075 175.271 175.510 -0.273 0.000 1.114 2 N CA -0.060 52.894 53.050 -0.159 0.000 0.963 2 N CB -0.166 38.270 38.487 -0.085 0.000 1.276 2 N HN 0.409 nan 8.380 nan 0.000 0.510 3 Y N 0.732 120.969 120.300 -0.105 0.000 2.571 3 Y HA -0.049 4.499 4.550 -0.002 0.000 0.294 3 Y C 2.067 177.880 175.900 -0.145 0.000 1.141 3 Y CA 0.328 58.278 58.100 -0.250 0.000 1.308 3 Y CB -0.038 38.168 38.460 -0.423 0.000 1.002 3 Y HN 0.565 nan 8.280 nan 0.000 0.551 4 c N -0.007 118.618 118.600 0.042 0.000 2.449 4 c HA -0.075 4.493 4.570 -0.002 0.000 0.283 4 c C 2.154 176.250 174.090 0.009 0.000 1.453 4 c CA 0.642 56.995 56.329 0.040 0.000 1.779 4 c CB -0.611 41.917 42.510 0.031 0.000 1.779 4 c HN 0.350 nan 8.230 nan 0.000 0.546 5 K N 0.338 120.720 120.400 -0.030 0.000 2.367 5 K HA 0.260 4.579 4.320 -0.002 0.000 0.194 5 K C 0.490 177.073 176.600 -0.029 0.000 1.027 5 K CA 0.241 56.506 56.287 -0.036 0.000 1.075 5 K CB 0.072 32.535 32.500 -0.062 0.000 0.845 5 K HN 0.366 nan 8.250 nan 0.000 0.529 6 I N 1.801 122.358 120.570 -0.021 0.000 2.575 6 I HA 0.095 4.264 4.170 -0.002 0.000 0.285 6 I C 0.301 176.458 176.117 0.066 0.000 1.085 6 I CA -0.116 61.196 61.300 0.020 0.000 1.403 6 I CB 0.626 38.655 38.000 0.048 0.000 1.409 6 I HN -0.114 nan 8.210 nan 0.000 0.557 7 K N 5.337 125.772 120.400 0.057 0.000 2.502 7 K HA 0.410 4.729 4.320 -0.002 0.000 0.254 7 K C -1.341 175.291 176.600 0.053 0.000 0.947 7 K CA -0.430 55.886 56.287 0.049 0.000 0.834 7 K CB 1.333 33.847 32.500 0.024 0.000 1.112 7 K HN 0.638 nan 8.250 nan 0.000 0.427 8 c N 4.101 122.728 118.600 0.045 0.000 2.466 8 c HA 0.160 4.729 4.570 -0.002 0.000 0.379 8 c C 2.228 176.324 174.090 0.010 0.000 1.251 8 c CA -0.719 55.627 56.329 0.027 0.000 2.263 8 c CB 0.141 42.648 42.510 -0.006 0.000 2.511 8 c HN 1.061 nan 8.230 nan 0.000 0.573 9 L N 2.004 123.235 121.223 0.013 0.000 2.034 9 L HA -0.218 4.121 4.340 -0.002 0.000 0.217 9 L C 2.024 178.890 176.870 -0.006 0.000 1.077 9 L CA 1.784 56.630 54.840 0.011 0.000 0.769 9 L CB -0.180 41.894 42.059 0.025 0.000 0.890 9 L HN 0.743 nan 8.230 nan 0.000 0.435 10 K N -0.087 120.298 120.400 -0.024 0.000 2.469 10 K HA 0.213 4.532 4.320 -0.002 0.000 0.201 10 K C 0.627 177.207 176.600 -0.033 0.000 1.028 10 K CA 0.390 56.658 56.287 -0.033 0.000 1.170 10 K CB 0.217 32.685 32.500 -0.052 0.000 0.874 10 K HN 0.564 nan 8.250 nan 0.000 0.507 11 G N 0.858 109.644 108.800 -0.024 0.000 2.698 11 G HA2 0.002 3.961 3.960 -0.002 0.000 0.233 11 G HA3 0.002 3.961 3.960 -0.002 0.000 0.233 11 G C 0.059 174.938 174.900 -0.035 0.000 1.352 11 G CA -0.651 44.436 45.100 -0.021 0.000 0.879 11 G HN 0.634 nan 8.290 nan 0.000 0.567 12 G N -3.180 105.600 108.800 -0.032 0.000 2.712 12 G HA2 0.365 4.323 3.960 -0.002 0.000 0.686 12 G HA3 0.365 4.323 3.960 -0.002 0.000 0.686 12 G C -0.371 174.507 174.900 -0.037 0.000 1.181 12 G CA 0.212 45.283 45.100 -0.048 0.000 0.762 12 G HN 1.963 nan 8.290 nan 0.000 0.641 13 V N 4.064 123.951 119.914 -0.046 0.000 2.508 13 V HA 0.240 4.358 4.120 -0.002 0.000 0.281 13 V C 1.324 177.399 176.094 -0.032 0.000 1.041 13 V CA -0.600 61.685 62.300 -0.025 0.000 1.016 13 V CB 1.336 33.130 31.823 -0.048 0.000 0.984 13 V HN 0.845 nan 8.190 nan 0.000 0.478 14 H N 3.580 122.621 119.070 -0.048 0.000 3.001 14 H HA -0.027 4.528 4.556 -0.002 0.000 0.334 14 H C 1.357 176.629 175.328 -0.093 0.000 1.034 14 H CA 1.047 57.067 56.048 -0.046 0.000 1.420 14 H CB 1.130 30.922 29.762 0.050 0.000 1.405 14 H HN 0.833 nan 8.280 nan 0.000 0.593 15 T N 4.037 118.381 114.554 -0.351 0.000 2.699 15 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 15 T C 1.870 176.609 174.700 0.065 0.000 1.036 15 T CA 1.785 63.797 62.100 -0.147 0.000 1.147 15 T CB -0.209 68.519 68.868 -0.235 0.000 0.862 15 T HN 0.698 nan 8.240 nan 0.000 0.446 16 A N -0.563 122.393 122.820 0.225 0.000 2.235 16 A HA 0.075 4.394 4.320 -0.002 0.000 0.208 16 A C 2.445 180.149 177.584 0.199 0.000 1.172 16 A CA 0.836 52.944 52.037 0.119 0.000 0.786 16 A CB -0.870 17.962 19.000 -0.279 0.000 0.804 16 A HN 0.655 nan 8.150 nan 0.000 0.479 17 c N -1.015 117.696 118.600 0.185 0.000 2.525 17 c HA 0.215 4.783 4.570 -0.002 0.000 0.291 17 c C 2.393 176.467 174.090 -0.028 0.000 1.351 17 c CA 0.814 57.208 56.329 0.108 0.000 1.771 17 c CB -0.715 41.864 42.510 0.115 0.000 2.177 17 c HN 0.602 nan 8.230 nan 0.000 0.510 18 K N -0.327 119.965 120.400 -0.179 0.000 2.057 18 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 18 K C -0.447 175.824 176.600 -0.549 0.000 1.049 18 K CA 1.405 57.396 56.287 -0.495 0.000 0.931 18 K CB -0.149 31.792 32.500 -0.931 0.000 0.714 18 K HN 0.548 nan 8.250 nan 0.000 0.440 19 Y N -0.519 119.819 120.300 0.063 0.000 2.376 19 Y HA 0.323 4.872 4.550 -0.002 0.000 0.326 19 Y C 0.826 176.764 175.900 0.064 0.000 0.970 19 Y CA -1.154 56.977 58.100 0.051 0.000 1.248 19 Y CB 1.548 40.030 38.460 0.038 0.000 1.117 19 Y HN -0.033 nan 8.280 nan 0.000 0.476 20 G N 0.800 109.707 108.800 0.178 0.000 3.314 20 G HA2 0.141 4.099 3.960 -0.002 0.000 0.238 20 G HA3 0.141 4.099 3.960 -0.002 0.000 0.238 20 G C 0.197 175.181 174.900 0.140 0.000 1.184 20 G CA -0.001 45.192 45.100 0.155 0.000 0.806 20 G HN 0.461 nan 8.290 nan 0.000 0.536 21 S N -0.235 115.554 115.700 0.149 0.000 2.568 21 S HA 0.506 4.974 4.470 -0.002 0.000 0.302 21 S C 0.337 174.999 174.600 0.103 0.000 1.082 21 S CA -0.811 57.452 58.200 0.106 0.000 1.009 21 S CB 1.155 64.399 63.200 0.072 0.000 1.069 21 S HN 0.187 nan 8.310 nan 0.000 0.500 22 L N 1.616 122.900 121.223 0.102 0.000 2.872 22 L HA 0.620 4.959 4.340 -0.002 0.000 0.245 22 L C -0.114 176.780 176.870 0.039 0.000 1.211 22 L CA -0.409 54.504 54.840 0.122 0.000 1.013 22 L CB -0.681 41.504 42.059 0.210 0.000 1.326 22 L HN 0.236 nan 8.230 nan 0.000 0.525 23 K N 1.210 121.580 120.400 -0.051 0.000 2.235 23 K HA 0.570 4.888 4.320 -0.002 0.000 0.266 23 K C -2.512 173.918 176.600 -0.284 0.000 0.980 23 K CA -2.085 54.094 56.287 -0.181 0.000 0.849 23 K CB 1.258 33.709 32.500 -0.082 0.000 1.098 23 K HN -0.136 nan 8.250 nan 0.000 0.445 24 P HA -0.081 nan 4.420 nan 0.000 0.263 24 P C -0.030 177.112 177.300 -0.262 0.000 1.168 24 P CA 0.410 63.269 63.100 -0.401 0.000 0.759 24 P CB 0.382 31.801 31.700 -0.468 0.000 0.782 25 N N 2.538 121.084 118.700 -0.257 0.000 2.723 25 N HA 0.114 4.852 4.740 -0.002 0.000 0.290 25 N C -1.555 173.821 175.510 -0.223 0.000 1.882 25 N CA -0.308 52.618 53.050 -0.207 0.000 0.851 25 N CB 0.142 38.505 38.487 -0.207 0.000 1.234 25 N HN 0.229 nan 8.380 nan 0.000 0.491 26 c N 0.956 119.426 118.600 -0.217 0.000 2.206 26 c HA 0.473 5.041 4.570 -0.002 0.000 0.324 26 c C 1.930 175.919 174.090 -0.168 0.000 1.120 26 c CA -0.758 55.425 56.329 -0.243 0.000 1.546 26 c CB -0.465 41.852 42.510 -0.322 0.000 2.023 26 c HN 0.682 nan 8.230 nan 0.000 0.448 27 G N 4.624 113.341 108.800 -0.138 0.000 3.725 27 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.331 27 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.331 27 G C 0.958 175.817 174.900 -0.069 0.000 0.871 27 G CA 1.898 46.945 45.100 -0.088 0.000 0.725 27 G HN 0.838 nan 8.290 nan 0.000 1.346 28 N N 0.035 118.703 118.700 -0.055 0.000 2.270 28 N HA 0.164 4.902 4.740 -0.002 0.000 0.198 28 N C 0.429 175.924 175.510 -0.026 0.000 1.117 28 N CA 0.262 53.292 53.050 -0.033 0.000 0.845 28 N CB 0.263 38.738 38.487 -0.019 0.000 0.980 28 N HN 0.530 nan 8.380 nan 0.000 0.486 29 K N 0.287 120.658 120.400 -0.049 0.000 2.355 29 K HA 0.206 4.525 4.320 -0.002 0.000 0.270 29 K C -0.551 176.055 176.600 0.009 0.000 1.003 29 K CA -0.407 55.871 56.287 -0.015 0.000 0.957 29 K CB 1.335 33.771 32.500 -0.107 0.000 0.939 29 K HN -0.120 nan 8.250 nan 0.000 0.482 30 V N 3.755 123.709 119.914 0.068 0.000 2.353 30 V HA 0.058 4.176 4.120 -0.002 0.000 0.264 30 V C -0.094 176.066 176.094 0.110 0.000 1.049 30 V CA -0.748 61.592 62.300 0.067 0.000 0.896 30 V CB 1.035 32.897 31.823 0.065 0.000 1.025 30 V HN 0.437 nan 8.190 nan 0.000 0.475 31 V N 6.613 126.569 119.914 0.071 0.000 2.439 31 V HA 0.082 4.201 4.120 -0.002 0.000 0.271 31 V C 1.133 177.279 176.094 0.086 0.000 1.040 31 V CA 0.122 62.478 62.300 0.094 0.000 1.002 31 V CB 1.181 33.019 31.823 0.025 0.000 1.000 31 V HN 0.718 nan 8.190 nan 0.000 0.477 32 V N 3.621 123.579 119.914 0.073 0.000 2.446 32 V HA 0.054 4.172 4.120 -0.002 0.000 0.244 32 V C 0.886 176.979 176.094 -0.001 0.000 1.039 32 V CA 1.568 63.871 62.300 0.006 0.000 1.045 32 V CB 0.134 31.890 31.823 -0.112 0.000 0.681 32 V HN 1.032 nan 8.190 nan 0.000 0.459 33 S N -0.729 114.984 115.700 0.023 0.000 2.611 33 S HA 0.625 5.094 4.470 -0.002 0.000 0.270 33 S C -1.411 173.297 174.600 0.181 0.000 1.131 33 S CA -0.752 57.489 58.200 0.068 0.000 0.826 33 S CB 1.751 64.902 63.200 -0.081 0.000 1.095 33 S HN 0.536 nan 8.310 nan 0.000 0.461 34 Y N -1.026 119.262 120.300 -0.020 0.000 2.597 34 Y HA 0.916 5.464 4.550 -0.003 0.000 0.340 34 Y C 0.108 176.021 175.900 0.021 0.000 1.097 34 Y CA -0.313 57.795 58.100 0.013 0.000 1.037 34 Y CB 0.797 39.271 38.460 0.023 0.000 1.305 34 Y HN 2.236 nan 8.280 nan 0.000 0.463 35 G N 0.573 109.404 108.800 0.051 0.000 2.661 35 G HA2 0.090 4.049 3.960 -0.002 0.000 0.685 35 G HA3 0.090 4.049 3.960 -0.002 0.000 0.685 35 G C -2.213 172.690 174.900 0.005 0.000 1.298 35 G CA -0.671 44.417 45.100 -0.019 0.000 0.855 35 G HN 0.908 nan 8.290 nan 0.000 0.560 36 L N 0.682 121.915 121.223 0.017 0.000 2.381 36 L HA 0.694 5.033 4.340 -0.002 0.000 0.268 36 L C 1.243 178.081 176.870 -0.053 0.000 0.997 36 L CA -0.533 54.311 54.840 0.007 0.000 0.818 36 L CB 2.429 44.520 42.059 0.054 0.000 1.310 36 L HN 1.097 nan 8.230 nan 0.000 0.416 37 T N -2.395 112.117 114.554 -0.070 0.000 2.828 37 T HA 0.132 4.480 4.350 -0.002 0.000 0.290 37 T C 0.965 175.586 174.700 -0.132 0.000 1.019 37 T CA -0.541 61.506 62.100 -0.088 0.000 1.031 37 T CB 1.382 70.206 68.868 -0.073 0.000 1.001 37 T HN 0.716 nan 8.240 nan 0.000 0.531 38 K N 0.055 120.377 120.400 -0.129 0.000 2.074 38 K HA -0.251 4.068 4.320 -0.002 0.000 0.209 38 K C 2.275 178.766 176.600 -0.182 0.000 1.048 38 K CA 1.775 57.960 56.287 -0.171 0.000 0.926 38 K CB -0.240 32.188 32.500 -0.119 0.000 0.713 38 K HN 0.663 nan 8.250 nan 0.000 0.444 39 Q N 1.134 120.861 119.800 -0.122 0.000 2.119 39 Q HA -0.129 4.209 4.340 -0.002 0.000 0.201 39 Q C 1.508 177.447 176.000 -0.102 0.000 0.972 39 Q CA 1.829 57.574 55.803 -0.098 0.000 0.847 39 Q CB 0.083 28.784 28.738 -0.062 0.000 0.903 39 Q HN 0.408 nan 8.270 nan 0.000 0.433 40 E N -0.101 120.039 120.200 -0.099 0.000 2.077 40 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 40 E C 1.951 178.475 176.600 -0.125 0.000 0.989 40 E CA 1.187 57.545 56.400 -0.071 0.000 0.800 40 E CB -0.041 29.639 29.700 -0.034 0.000 0.746 40 E HN 0.322 nan 8.360 nan 0.000 0.452 41 K N 0.800 121.018 120.400 -0.303 0.000 2.057 41 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 41 K C 2.324 178.641 176.600 -0.473 0.000 1.049 41 K CA 1.308 57.175 56.287 -0.701 0.000 0.931 41 K CB -0.136 31.570 32.500 -1.322 0.000 0.714 41 K HN 0.103 nan 8.250 nan 0.000 0.440 42 Q N 0.986 120.603 119.800 -0.307 0.000 2.119 42 Q HA -0.192 4.146 4.340 -0.002 0.000 0.201 42 Q C 1.196 177.181 176.000 -0.026 0.000 0.972 42 Q CA 1.631 57.350 55.803 -0.140 0.000 0.847 42 Q CB 0.137 28.810 28.738 -0.109 0.000 0.903 42 Q HN 0.220 nan 8.270 nan 0.000 0.433 43 D N 0.392 120.778 120.400 -0.023 0.000 2.144 43 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 43 D C 1.888 178.245 176.300 0.094 0.000 0.978 43 D CA 0.986 55.004 54.000 0.030 0.000 0.833 43 D CB -0.101 40.708 40.800 0.014 0.000 0.961 43 D HN 0.362 nan 8.370 nan 0.000 0.470 44 I N 0.315 120.962 120.570 0.128 0.000 2.202 44 I HA -0.226 3.942 4.170 -0.002 0.000 0.242 44 I C 2.346 178.703 176.117 0.400 0.000 1.091 44 I CA 0.435 61.900 61.300 0.275 0.000 1.368 44 I CB -0.103 38.105 38.000 0.347 0.000 1.058 44 I HN -0.006 nan 8.210 nan 0.000 0.410 45 L N 1.305 122.722 121.223 0.323 0.000 2.012 45 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 45 L C 2.510 179.541 176.870 0.268 0.000 1.073 45 L CA 1.975 57.004 54.840 0.314 0.000 0.748 45 L CB -0.654 41.574 42.059 0.281 0.000 0.891 45 L HN 0.105 nan 8.230 nan 0.000 0.431 46 K N -0.843 119.670 120.400 0.188 0.000 2.063 46 K HA -0.273 4.045 4.320 -0.002 0.000 0.208 46 K C 2.120 178.826 176.600 0.177 0.000 1.048 46 K CA 1.700 58.078 56.287 0.152 0.000 0.928 46 K CB -0.147 32.411 32.500 0.097 0.000 0.713 46 K HN 0.345 nan 8.250 nan 0.000 0.442 47 E N 0.183 120.496 120.200 0.187 0.000 2.077 47 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 47 E C 1.664 178.390 176.600 0.209 0.000 0.989 47 E CA 1.797 58.290 56.400 0.154 0.000 0.800 47 E CB -0.217 29.535 29.700 0.088 0.000 0.746 47 E HN 0.465 nan 8.360 nan 0.000 0.452 48 H N -0.117 119.083 119.070 0.217 0.000 2.319 48 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 48 H C 1.780 177.263 175.328 0.257 0.000 1.092 48 H CA 1.857 58.071 56.048 0.277 0.000 1.302 48 H CB -0.056 29.876 29.762 0.283 0.000 1.373 48 H HN 0.175 nan 8.280 nan 0.000 0.497 49 N N 0.306 119.201 118.700 0.325 0.000 2.216 49 N HA -0.116 4.622 4.740 -0.002 0.000 0.183 49 N C 1.249 176.857 175.510 0.163 0.000 1.017 49 N CA 1.088 54.264 53.050 0.210 0.000 0.861 49 N CB -0.187 38.398 38.487 0.162 0.000 0.986 49 N HN 0.386 nan 8.380 nan 0.000 0.428 50 D N 0.122 120.626 120.400 0.174 0.000 2.144 50 D HA -0.105 4.533 4.640 -0.002 0.000 0.199 50 D C 1.643 178.047 176.300 0.174 0.000 0.984 50 D CA 0.459 54.544 54.000 0.142 0.000 0.834 50 D CB -0.308 40.573 40.800 0.136 0.000 0.955 50 D HN 0.154 nan 8.370 nan 0.000 0.465 51 F N 1.683 121.673 119.950 0.068 0.000 2.113 51 F HA -0.044 4.482 4.527 -0.002 0.000 0.297 51 F C 2.283 178.116 175.800 0.054 0.000 1.103 51 F CA 1.230 59.269 58.000 0.066 0.000 1.248 51 F CB -0.117 38.927 39.000 0.073 0.000 0.999 51 F HN -0.221 nan 8.300 nan 0.000 0.475 52 R N -0.226 120.292 120.500 0.031 0.000 2.091 52 R HA -0.198 4.140 4.340 -0.002 0.000 0.238 52 R C 2.211 178.403 176.300 -0.180 0.000 1.136 52 R CA 1.682 57.713 56.100 -0.116 0.000 0.959 52 R CB -0.465 29.844 30.300 0.015 0.000 0.856 52 R HN 0.314 nan 8.270 nan 0.000 0.437 53 Q N 0.576 120.326 119.800 -0.084 0.000 2.119 53 Q HA -0.140 4.198 4.340 -0.002 0.000 0.201 53 Q C 1.881 177.814 176.000 -0.112 0.000 0.972 53 Q CA 1.243 56.995 55.803 -0.084 0.000 0.847 53 Q CB -0.179 28.546 28.738 -0.022 0.000 0.903 53 Q HN 0.317 nan 8.270 nan 0.000 0.433 54 K N 0.411 120.742 120.400 -0.115 0.000 2.032 54 K HA -0.136 4.182 4.320 -0.002 0.000 0.209 54 K C 1.997 178.492 176.600 -0.175 0.000 1.048 54 K CA 0.994 57.216 56.287 -0.109 0.000 0.927 54 K CB -0.023 32.434 32.500 -0.071 0.000 0.712 54 K HN 0.064 nan 8.250 nan 0.000 0.441 55 I N 1.471 121.851 120.570 -0.316 0.000 2.142 55 I HA -0.232 3.936 4.170 -0.002 0.000 0.240 55 I C 2.594 178.546 176.117 -0.275 0.000 1.078 55 I CA 1.570 62.687 61.300 -0.305 0.000 1.343 55 I CB -1.434 36.307 38.000 -0.432 0.000 1.046 55 I HN 0.283 nan 8.210 nan 0.000 0.405 56 A N 0.715 123.338 122.820 -0.330 0.000 1.978 56 A HA -0.199 4.119 4.320 -0.002 0.000 0.220 56 A C 2.286 179.772 177.584 -0.163 0.000 1.170 56 A CA 1.399 53.254 52.037 -0.304 0.000 0.636 56 A CB -0.606 18.237 19.000 -0.262 0.000 0.810 56 A HN 0.405 nan 8.150 nan 0.000 0.448 57 R N -1.347 119.082 120.500 -0.118 0.000 2.313 57 R HA 0.225 4.564 4.340 -0.002 0.000 0.199 57 R C 1.185 177.459 176.300 -0.044 0.000 0.958 57 R CA 0.484 56.544 56.100 -0.066 0.000 1.047 57 R CB -0.141 30.131 30.300 -0.048 0.000 0.955 57 R HN 0.666 nan 8.270 nan 0.000 0.481 58 G N 0.991 109.761 108.800 -0.049 0.000 2.160 58 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.251 58 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.251 58 G C 0.503 175.399 174.900 -0.006 0.000 1.008 58 G CA -0.007 45.086 45.100 -0.012 0.000 0.724 58 G HN 0.328 nan 8.290 nan 0.000 0.514 59 L N -0.476 120.734 121.223 -0.021 0.000 2.592 59 L HA 0.290 4.629 4.340 -0.002 0.000 0.227 59 L C 1.192 178.066 176.870 0.006 0.000 1.127 59 L CA 0.264 55.100 54.840 -0.006 0.000 0.884 59 L CB 0.347 42.401 42.059 -0.009 0.000 1.065 59 L HN 0.234 nan 8.230 nan 0.000 0.457 60 E N 0.699 120.898 120.200 -0.001 0.000 2.001 60 E HA 0.038 4.387 4.350 -0.002 0.000 0.279 60 E C 1.173 177.798 176.600 0.042 0.000 1.045 60 E CA -0.118 56.297 56.400 0.025 0.000 0.833 60 E CB 0.815 30.518 29.700 0.005 0.000 1.077 60 E HN 0.191 nan 8.360 nan 0.000 0.397 61 T N 1.504 116.085 114.554 0.044 0.000 3.023 61 T HA 0.069 4.418 4.350 -0.002 0.000 0.266 61 T C 0.788 175.514 174.700 0.043 0.000 1.093 61 T CA 0.240 62.364 62.100 0.041 0.000 1.129 61 T CB -0.030 68.858 68.868 0.034 0.000 0.899 61 T HN 0.254 nan 8.240 nan 0.000 0.491 62 R N 1.264 121.793 120.500 0.048 0.000 2.594 62 R HA 0.574 4.913 4.340 -0.002 0.000 0.272 62 R C 0.579 176.901 176.300 0.037 0.000 1.074 62 R CA 0.371 56.495 56.100 0.040 0.000 1.105 62 R CB 0.637 30.963 30.300 0.043 0.000 1.008 62 R HN 0.543 nan 8.270 nan 0.000 0.472 63 G N 0.604 109.422 108.800 0.031 0.000 2.313 63 G HA2 0.047 4.006 3.960 -0.002 0.000 0.296 63 G HA3 0.047 4.006 3.960 -0.002 0.000 0.296 63 G C -1.695 173.220 174.900 0.025 0.000 1.356 63 G CA -0.810 44.315 45.100 0.041 0.000 0.833 63 G HN 0.497 nan 8.290 nan 0.000 0.552 64 N N 1.296 120.004 118.700 0.013 0.000 2.791 64 N HA 0.502 5.240 4.740 -0.002 0.000 0.265 64 N C -2.567 172.929 175.510 -0.024 0.000 1.580 64 N CA -1.257 51.789 53.050 -0.007 0.000 0.809 64 N CB 2.042 40.521 38.487 -0.014 0.000 1.178 64 N HN 0.438 nan 8.380 nan 0.000 0.499 65 P HA 0.403 nan 4.420 nan 0.000 0.283 65 P C 0.219 177.534 177.300 0.024 0.000 1.271 65 P CA -0.330 62.774 63.100 0.007 0.000 0.841 65 P CB 1.587 33.290 31.700 0.006 0.000 1.122 66 G N 0.908 109.726 108.800 0.030 0.000 2.522 66 G HA2 0.555 4.513 3.960 -0.002 0.000 0.304 66 G HA3 0.555 4.513 3.960 -0.002 0.000 0.304 66 G C -2.283 172.641 174.900 0.040 0.000 1.210 66 G CA -1.209 43.917 45.100 0.044 0.000 0.960 66 G HN 0.439 nan 8.290 nan 0.000 0.497 67 P HA 0.275 nan 4.420 nan 0.000 0.279 67 P C -1.005 176.348 177.300 0.088 0.000 1.276 67 P CA -0.552 62.583 63.100 0.059 0.000 0.801 67 P CB 1.078 32.807 31.700 0.048 0.000 1.127 68 Q N 0.800 120.665 119.800 0.109 0.000 2.293 68 Q HA 0.324 4.663 4.340 -0.002 0.000 0.251 68 Q C -1.858 174.240 176.000 0.164 0.000 0.930 68 Q CA -1.767 54.142 55.803 0.177 0.000 0.893 68 Q CB 0.008 28.875 28.738 0.214 0.000 1.215 68 Q HN 0.405 nan 8.270 nan 0.000 0.425 69 P HA 0.181 nan 4.420 nan 0.000 0.272 69 P C -2.500 174.921 177.300 0.202 0.000 1.223 69 P CA -1.182 62.027 63.100 0.181 0.000 0.784 69 P CB 0.259 32.063 31.700 0.173 0.000 0.923 70 P HA 0.185 nan 4.420 nan 0.000 0.273 70 P C -0.782 176.539 177.300 0.034 0.000 1.250 70 P CA -0.097 63.012 63.100 0.015 0.000 0.793 70 P CB 0.533 32.235 31.700 0.003 0.000 1.011 71 A N 0.765 123.508 122.820 -0.129 0.000 2.356 71 A HA 0.451 4.769 4.320 -0.002 0.000 0.323 71 A C 0.873 178.420 177.584 -0.061 0.000 1.119 71 A CA -0.608 51.354 52.037 -0.126 0.000 0.790 71 A CB 1.282 19.961 19.000 -0.535 0.000 1.273 71 A HN 0.531 nan 8.150 nan 0.000 0.452 72 K N 0.092 120.489 120.400 -0.005 0.000 2.354 72 K HA 0.023 4.342 4.320 -0.002 0.000 0.194 72 K C 0.257 176.842 176.600 -0.024 0.000 1.045 72 K CA 0.906 57.186 56.287 -0.012 0.000 1.026 72 K CB 0.212 32.716 32.500 0.007 0.000 0.866 72 K HN 0.769 nan 8.250 nan 0.000 0.530 73 N N 0.623 119.304 118.700 -0.031 0.000 2.553 73 N HA 0.063 4.802 4.740 -0.002 0.000 0.298 73 N C -0.969 174.507 175.510 -0.056 0.000 1.596 73 N CA -0.390 52.639 53.050 -0.034 0.000 0.910 73 N CB 0.379 38.853 38.487 -0.022 0.000 1.336 73 N HN -0.033 nan 8.380 nan 0.000 0.497 74 M N 1.534 121.079 119.600 -0.090 0.000 2.063 74 M HA 0.354 4.832 4.480 -0.002 0.000 0.348 74 M C -1.023 175.242 176.300 -0.057 0.000 1.180 74 M CA -0.052 55.183 55.300 -0.109 0.000 1.059 74 M CB 0.603 33.078 32.600 -0.208 0.000 1.544 74 M HN -0.089 nan 8.290 nan 0.000 0.447 75 K N 3.146 123.532 120.400 -0.024 0.000 2.156 75 K HA 0.462 4.781 4.320 -0.002 0.000 0.250 75 K C -0.518 176.098 176.600 0.026 0.000 0.955 75 K CA -0.734 55.555 56.287 0.004 0.000 0.855 75 K CB 0.788 33.297 32.500 0.015 0.000 1.101 75 K HN 0.584 nan 8.250 nan 0.000 0.434 76 N N 1.317 120.041 118.700 0.040 0.000 2.453 76 N HA 0.123 4.862 4.740 -0.002 0.000 0.253 76 N C 0.235 175.793 175.510 0.080 0.000 1.252 76 N CA -0.002 53.089 53.050 0.068 0.000 0.917 76 N CB 0.404 38.933 38.487 0.070 0.000 1.117 76 N HN 0.306 nan 8.380 nan 0.000 0.442 77 L N 0.436 121.723 121.223 0.105 0.000 2.439 77 L HA 0.488 4.826 4.340 -0.002 0.000 0.259 77 L C 0.375 177.304 176.870 0.099 0.000 1.129 77 L CA -0.969 53.927 54.840 0.094 0.000 0.803 77 L CB 0.891 43.007 42.059 0.095 0.000 1.161 77 L HN 0.260 nan 8.230 nan 0.000 0.462 78 V N -2.711 117.255 119.914 0.086 0.000 2.823 78 V HA 0.440 4.558 4.120 -0.002 0.000 0.312 78 V C -0.671 175.503 176.094 0.133 0.000 1.072 78 V CA -0.932 61.442 62.300 0.123 0.000 0.937 78 V CB 2.023 33.911 31.823 0.107 0.000 1.013 78 V HN 0.782 nan 8.190 nan 0.000 0.430 79 W N 3.852 125.157 121.300 0.009 0.000 2.190 79 W HA 0.347 5.005 4.660 -0.003 0.000 0.330 79 W C -0.427 176.103 176.519 0.019 0.000 1.299 79 W CA 0.130 57.473 57.345 -0.004 0.000 1.215 79 W CB 1.081 30.543 29.460 0.003 0.000 1.147 79 W HN 0.889 nan 8.180 nan 0.000 0.563 80 N N 4.238 122.677 118.700 -0.435 0.000 2.442 80 N HA 0.022 4.761 4.740 -0.002 0.000 0.274 80 N C 0.299 175.691 175.510 -0.198 0.000 1.002 80 N CA -0.249 52.697 53.050 -0.174 0.000 0.910 80 N CB 1.129 39.547 38.487 -0.115 0.000 1.244 80 N HN 0.374 nan 8.380 nan 0.000 0.492 81 D N 2.160 122.616 120.400 0.093 0.000 2.144 81 D HA -0.191 4.447 4.640 -0.002 0.000 0.199 81 D C 1.312 177.700 176.300 0.147 0.000 0.984 81 D CA 1.219 55.331 54.000 0.188 0.000 0.834 81 D CB 0.376 41.305 40.800 0.214 0.000 0.955 81 D HN 0.775 nan 8.370 nan 0.000 0.465 82 E N 0.636 120.907 120.200 0.119 0.000 2.047 82 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 82 E C 2.327 179.019 176.600 0.153 0.000 0.987 82 E CA 0.550 57.059 56.400 0.182 0.000 0.799 82 E CB -0.122 29.679 29.700 0.168 0.000 0.752 82 E HN 0.194 nan 8.360 nan 0.000 0.449 83 L N 0.616 121.856 121.223 0.028 0.000 2.042 83 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 83 L C 2.788 179.591 176.870 -0.111 0.000 1.076 83 L CA 1.196 55.998 54.840 -0.063 0.000 0.749 83 L CB -0.660 41.289 42.059 -0.183 0.000 0.893 83 L HN 0.266 nan 8.230 nan 0.000 0.432 84 A N -0.515 122.218 122.820 -0.146 0.000 1.908 84 A HA -0.293 4.025 4.320 -0.002 0.000 0.218 84 A C 2.208 179.847 177.584 0.092 0.000 1.181 84 A CA 1.805 53.814 52.037 -0.046 0.000 0.627 84 A CB -0.907 18.178 19.000 0.142 0.000 0.818 84 A HN 0.513 nan 8.150 nan 0.000 0.445 85 Y N 0.791 121.113 120.300 0.036 0.000 2.114 85 Y HA -0.177 4.372 4.550 -0.002 0.000 0.284 85 Y C 2.252 178.160 175.900 0.014 0.000 1.143 85 Y CA 2.023 60.150 58.100 0.044 0.000 1.135 85 Y CB -0.603 37.883 38.460 0.043 0.000 0.980 85 Y HN 0.042 nan 8.280 nan 0.000 0.499 86 V N 0.926 120.669 119.914 -0.286 0.000 2.407 86 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 86 V C 2.733 178.711 176.094 -0.194 0.000 1.055 86 V CA 1.729 63.806 62.300 -0.372 0.000 1.049 86 V CB -1.681 30.043 31.823 -0.165 0.000 0.662 86 V HN 0.596 nan 8.190 nan 0.000 0.455 87 A N -0.383 122.376 122.820 -0.102 0.000 1.902 87 A HA -0.283 4.035 4.320 -0.002 0.000 0.217 87 A C 2.194 179.779 177.584 0.002 0.000 1.181 87 A CA 2.088 54.112 52.037 -0.022 0.000 0.623 87 A CB -0.513 18.455 19.000 -0.053 0.000 0.818 87 A HN 0.519 nan 8.150 nan 0.000 0.443 88 Q N -0.141 119.641 119.800 -0.031 0.000 2.119 88 Q HA -0.087 4.252 4.340 -0.002 0.000 0.201 88 Q C 1.841 177.814 176.000 -0.045 0.000 0.972 88 Q CA 1.974 57.778 55.803 0.002 0.000 0.847 88 Q CB -0.545 28.237 28.738 0.073 0.000 0.903 88 Q HN 0.340 nan 8.270 nan 0.000 0.433 89 V N -0.049 119.770 119.914 -0.159 0.000 2.407 89 V HA -0.238 3.880 4.120 -0.002 0.000 0.248 89 V C 1.894 177.991 176.094 0.005 0.000 1.055 89 V CA 1.930 64.147 62.300 -0.138 0.000 1.049 89 V CB -0.837 30.832 31.823 -0.257 0.000 0.662 89 V HN 0.603 nan 8.190 nan 0.000 0.455 90 W N 0.759 121.965 121.300 -0.156 0.000 2.379 90 W HA -0.188 4.471 4.660 -0.002 0.000 0.307 90 W C 2.454 178.945 176.519 -0.046 0.000 1.200 90 W CA 1.221 58.510 57.345 -0.092 0.000 1.297 90 W CB -0.080 29.335 29.460 -0.075 0.000 1.140 90 W HN 0.285 nan 8.180 nan 0.000 0.507 91 A N 1.241 123.977 122.820 -0.140 0.000 1.940 91 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 91 A C 1.492 179.012 177.584 -0.107 0.000 1.176 91 A CA 1.956 53.867 52.037 -0.210 0.000 0.631 91 A CB -1.189 17.720 19.000 -0.151 0.000 0.814 91 A HN 0.394 nan 8.150 nan 0.000 0.446 92 N N -0.030 118.582 118.700 -0.147 0.000 2.609 92 N HA -0.069 4.670 4.740 -0.002 0.000 0.190 92 N C 1.138 176.453 175.510 -0.325 0.000 1.157 92 N CA 0.665 53.590 53.050 -0.209 0.000 0.918 92 N CB -0.023 38.331 38.487 -0.220 0.000 0.978 92 N HN 0.495 nan 8.380 nan 0.000 0.448 93 Q N -0.896 118.653 119.800 -0.418 0.000 2.384 93 Q HA 0.182 4.520 4.340 -0.002 0.000 0.207 93 Q C 0.546 176.259 176.000 -0.478 0.000 0.904 93 Q CA -0.024 55.478 55.803 -0.503 0.000 0.933 93 Q CB -0.274 28.098 28.738 -0.612 0.000 1.077 93 Q HN 0.234 nan 8.270 nan 0.000 0.522 94 c N 1.872 120.196 118.600 -0.460 0.000 4.268 94 c HA -0.170 4.399 4.570 -0.002 0.000 0.299 94 c C 0.111 173.861 174.090 -0.567 0.000 1.429 94 c CA 0.565 56.542 56.329 -0.586 0.000 2.018 94 c CB -2.603 39.388 42.510 -0.864 0.000 1.277 94 c HN 0.453 nan 8.230 nan 0.000 0.767 95 Q N -1.004 118.441 119.800 -0.593 0.000 2.571 95 Q HA 0.300 4.639 4.340 -0.002 0.000 0.243 95 Q C -0.094 175.691 176.000 -0.358 0.000 1.055 95 Q CA -0.433 55.122 55.803 -0.413 0.000 0.815 95 Q CB 0.816 29.365 28.738 -0.315 0.000 1.151 95 Q HN 0.585 nan 8.270 nan 0.000 0.519 96 Y N 1.720 121.741 120.300 -0.465 0.000 2.881 96 Y HA 0.126 4.675 4.550 -0.001 0.000 0.335 96 Y C 0.782 176.703 175.900 0.036 0.000 1.263 96 Y CA 2.176 60.092 58.100 -0.306 0.000 1.572 96 Y CB 0.032 38.327 38.460 -0.275 0.000 1.237 96 Y HN 0.717 nan 8.280 nan 0.000 0.568 97 G N 4.307 112.789 108.800 -0.530 0.000 2.346 97 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.294 97 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.294 97 G C -1.791 173.140 174.900 0.051 0.000 1.294 97 G CA -1.107 43.785 45.100 -0.347 0.000 0.962 97 G HN 0.763 nan 8.290 nan 0.000 0.508 98 H N 1.288 120.441 119.070 0.139 0.000 2.487 98 H HA 0.432 4.987 4.556 -0.002 0.000 0.333 98 H C -0.155 174.997 175.328 -0.293 0.000 1.114 98 H CA 0.280 56.324 56.048 -0.006 0.000 1.310 98 H CB 1.438 31.150 29.762 -0.083 0.000 1.462 98 H HN 0.731 nan 8.280 nan 0.000 0.516 99 D N 0.921 120.809 120.400 -0.854 0.000 2.329 99 D HA 0.032 4.671 4.640 -0.002 0.000 0.246 99 D C 0.711 176.667 176.300 -0.574 0.000 1.111 99 D CA -0.492 52.729 54.000 -1.298 0.000 0.941 99 D CB 0.803 40.406 40.800 -1.994 0.000 1.169 99 D HN 0.320 nan 8.370 nan 0.000 0.441 100 T N -0.132 114.169 114.554 -0.421 0.000 2.770 100 T HA -0.029 4.320 4.350 -0.002 0.000 0.263 100 T C 0.708 175.253 174.700 -0.259 0.000 1.039 100 T CA 0.617 62.566 62.100 -0.250 0.000 1.142 100 T CB -0.117 68.648 68.868 -0.171 0.000 0.868 100 T HN 0.653 nan 8.240 nan 0.000 0.435 101 c N 3.207 121.620 118.600 -0.313 0.000 2.442 101 c HA 0.646 5.214 4.570 -0.002 0.000 0.335 101 c C 0.949 174.730 174.090 -0.515 0.000 1.134 101 c CA -1.018 55.140 56.329 -0.284 0.000 1.344 101 c CB 0.154 42.565 42.510 -0.165 0.000 1.956 101 c HN 0.636 nan 8.230 nan 0.000 0.438 102 R N 2.425 122.681 120.500 -0.406 0.000 2.549 102 R HA 0.283 4.622 4.340 -0.002 0.000 0.344 102 R C -0.701 175.573 176.300 -0.044 0.000 0.979 102 R CA -0.402 55.421 56.100 -0.461 0.000 1.140 102 R CB -0.144 29.959 30.300 -0.328 0.000 1.377 102 R HN 0.540 nan 8.270 nan 0.000 0.541 103 D N 2.431 122.878 120.400 0.078 0.000 2.419 103 D HA 0.066 4.705 4.640 -0.002 0.000 0.236 103 D C 0.791 177.294 176.300 0.338 0.000 1.165 103 D CA 0.240 54.360 54.000 0.201 0.000 0.882 103 D CB 1.539 42.433 40.800 0.156 0.000 1.201 103 D HN 0.126 nan 8.370 nan 0.000 0.443 104 V N -1.719 118.343 119.914 0.246 0.000 3.284 104 V HA 0.695 4.813 4.120 -0.002 0.000 0.309 104 V C 1.218 177.327 176.094 0.025 0.000 1.190 104 V CA -0.257 62.155 62.300 0.187 0.000 1.038 104 V CB 1.059 32.966 31.823 0.139 0.000 1.198 104 V HN 0.484 nan 8.190 nan 0.000 0.465 105 A N -0.630 122.153 122.820 -0.062 0.000 2.019 105 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 105 A C 2.087 179.577 177.584 -0.157 0.000 1.164 105 A CA 2.101 54.071 52.037 -0.111 0.000 0.644 105 A CB -0.637 18.279 19.000 -0.139 0.000 0.805 105 A HN 0.959 nan 8.150 nan 0.000 0.449 106 K N -1.935 118.272 120.400 -0.321 0.000 2.186 106 K HA 0.043 4.362 4.320 -0.002 0.000 0.202 106 K C -0.351 176.026 176.600 -0.372 0.000 1.052 106 K CA 0.920 56.924 56.287 -0.472 0.000 0.965 106 K CB 0.095 32.109 32.500 -0.810 0.000 0.746 106 K HN 0.642 nan 8.250 nan 0.000 0.457 107 Y N -2.629 117.699 120.300 0.048 0.000 2.814 107 Y HA 0.282 4.831 4.550 -0.002 0.000 0.348 107 Y C -1.512 174.426 175.900 0.063 0.000 1.245 107 Y CA -1.781 56.351 58.100 0.053 0.000 1.086 107 Y CB 0.150 38.644 38.460 0.057 0.000 1.373 107 Y HN -0.208 nan 8.280 nan 0.000 0.451 108 Q N 0.823 120.825 119.800 0.337 0.000 2.394 108 Q HA 0.625 4.964 4.340 -0.002 0.000 0.248 108 Q C -1.091 175.007 176.000 0.165 0.000 0.992 108 Q CA -0.649 55.280 55.803 0.210 0.000 0.888 108 Q CB 1.762 30.616 28.738 0.193 0.000 1.257 108 Q HN 0.494 nan 8.270 nan 0.000 0.462 109 V N 1.153 121.110 119.914 0.071 0.000 2.540 109 V HA 0.544 4.663 4.120 -0.002 0.000 0.302 109 V C 0.339 176.367 176.094 -0.111 0.000 1.035 109 V CA -0.666 61.635 62.300 0.001 0.000 0.873 109 V CB 1.741 33.605 31.823 0.068 0.000 0.992 109 V HN 0.917 nan 8.190 nan 0.000 0.428 110 G N 2.588 111.308 108.800 -0.134 0.000 2.535 110 G HA2 0.658 4.616 3.960 -0.002 0.000 0.303 110 G HA3 0.658 4.616 3.960 -0.002 0.000 0.303 110 G C -0.932 173.955 174.900 -0.021 0.000 1.237 110 G CA -0.297 44.686 45.100 -0.195 0.000 0.986 110 G HN 0.674 nan 8.290 nan 0.000 0.494 111 Q N -0.667 119.109 119.800 -0.040 0.000 2.438 111 Q HA 0.235 4.574 4.340 -0.002 0.000 0.272 111 Q C -1.962 174.107 176.000 0.115 0.000 0.994 111 Q CA -0.780 55.093 55.803 0.116 0.000 0.887 111 Q CB 1.712 30.492 28.738 0.069 0.000 1.432 111 Q HN 0.514 nan 8.270 nan 0.000 0.392 112 N N 1.361 120.109 118.700 0.080 0.000 2.284 112 N HA 0.600 5.339 4.740 -0.002 0.000 0.300 112 N C -1.192 174.247 175.510 -0.118 0.000 1.047 112 N CA -0.248 52.620 53.050 -0.304 0.000 0.821 112 N CB 2.267 39.958 38.487 -1.327 0.000 1.337 112 N HN 0.451 nan 8.380 nan 0.000 0.482 113 V N -1.240 118.714 119.914 0.067 0.000 2.823 113 V HA 1.044 5.162 4.120 -0.002 0.000 0.312 113 V C -0.499 175.993 176.094 0.662 0.000 1.072 113 V CA -1.017 61.491 62.300 0.347 0.000 0.937 113 V CB 1.425 33.335 31.823 0.145 0.000 1.013 113 V HN 0.724 nan 8.190 nan 0.000 0.430 114 A N 3.634 126.842 122.820 0.646 0.000 2.486 114 A HA 0.970 5.289 4.320 -0.002 0.000 0.300 114 A C -1.449 176.344 177.584 0.349 0.000 1.048 114 A CA -0.641 51.633 52.037 0.396 0.000 0.696 114 A CB 1.851 20.794 19.000 -0.094 0.000 1.278 114 A HN 1.803 nan 8.150 nan 0.000 0.405 115 L N 1.329 122.640 121.223 0.147 0.000 2.505 115 L HA 0.866 5.204 4.340 -0.002 0.000 0.259 115 L C -0.459 176.331 176.870 -0.132 0.000 0.952 115 L CA 0.373 55.223 54.840 0.017 0.000 0.840 115 L CB 2.555 44.504 42.059 -0.184 0.000 1.358 115 L HN 1.136 nan 8.230 nan 0.000 0.409 116 T N 0.685 115.177 114.554 -0.102 0.000 2.933 116 T HA 0.886 5.235 4.350 -0.002 0.000 0.305 116 T C -0.434 174.199 174.700 -0.111 0.000 1.092 116 T CA -0.259 61.768 62.100 -0.122 0.000 1.008 116 T CB 1.684 70.508 68.868 -0.075 0.000 1.102 116 T HN 0.971 nan 8.240 nan 0.000 0.469 117 G N 0.163 108.869 108.800 -0.157 0.000 2.542 117 G HA2 0.635 4.594 3.960 -0.002 0.000 0.311 117 G HA3 0.635 4.594 3.960 -0.002 0.000 0.311 117 G C -1.152 173.823 174.900 0.124 0.000 1.298 117 G CA -0.773 44.281 45.100 -0.077 0.000 0.973 117 G HN 0.954 nan 8.290 nan 0.000 0.487 118 S N -0.267 115.634 115.700 0.335 0.000 2.549 118 S HA 0.565 5.034 4.470 -0.002 0.000 0.280 118 S C 1.352 176.141 174.600 0.316 0.000 1.109 118 S CA 0.241 58.642 58.200 0.336 0.000 0.905 118 S CB 1.630 64.864 63.200 0.056 0.000 1.081 118 S HN 1.034 nan 8.310 nan 0.000 0.477 119 T N 1.201 115.808 114.554 0.087 0.000 2.995 119 T HA 0.308 4.657 4.350 -0.002 0.000 0.269 119 T C 0.841 175.548 174.700 0.011 0.000 1.091 119 T CA 0.623 62.618 62.100 -0.174 0.000 1.128 119 T CB -0.310 68.377 68.868 -0.301 0.000 0.891 119 T HN 0.853 nan 8.240 nan 0.000 0.492 120 A N 0.956 123.746 122.820 -0.049 0.000 2.302 120 A HA 0.779 5.097 4.320 -0.002 0.000 0.285 120 A C 0.798 178.041 177.584 -0.567 0.000 1.105 120 A CA -0.370 51.543 52.037 -0.207 0.000 0.816 120 A CB 0.286 19.185 19.000 -0.169 0.000 1.067 120 A HN 0.609 nan 8.150 nan 0.000 0.489 121 A N 2.369 124.723 122.820 -0.777 0.000 3.048 121 A HA 0.458 4.777 4.320 -0.002 0.000 0.264 121 A C 0.204 177.426 177.584 -0.604 0.000 1.796 121 A CA 0.083 51.488 52.037 -1.053 0.000 1.445 121 A CB -0.676 17.974 19.000 -0.584 0.000 1.074 121 A HN 0.505 nan 8.150 nan 0.000 0.621 122 K N 0.360 120.310 120.400 -0.750 0.000 2.502 122 K HA 0.544 4.863 4.320 -0.002 0.000 0.257 122 K C -1.889 174.259 176.600 -0.753 0.000 0.938 122 K CA -0.396 55.598 56.287 -0.489 0.000 0.819 122 K CB 2.088 34.440 32.500 -0.246 0.000 1.333 122 K HN 0.376 nan 8.250 nan 0.000 0.434 123 Y N 0.512 120.781 120.300 -0.051 0.000 2.373 123 Y HA 0.207 4.757 4.550 -0.001 0.000 0.336 123 Y C 0.163 176.086 175.900 0.039 0.000 0.979 123 Y CA -1.070 57.016 58.100 -0.023 0.000 1.080 123 Y CB 1.320 39.687 38.460 -0.155 0.000 1.190 123 Y HN 0.428 nan 8.280 nan 0.000 0.446 124 D N 1.876 122.403 120.400 0.212 0.000 2.406 124 D HA -0.098 4.540 4.640 -0.002 0.000 0.234 124 D C -0.136 176.304 176.300 0.233 0.000 1.196 124 D CA 0.456 54.548 54.000 0.154 0.000 0.881 124 D CB 0.841 41.681 40.800 0.066 0.000 1.205 124 D HN 0.574 nan 8.370 nan 0.000 0.453 125 D N 0.579 121.042 120.400 0.106 0.000 2.372 125 D HA 0.031 4.669 4.640 -0.002 0.000 0.243 125 D C -1.675 174.655 176.300 0.051 0.000 1.121 125 D CA -1.642 52.414 54.000 0.093 0.000 0.898 125 D CB 1.518 42.338 40.800 0.032 0.000 1.202 125 D HN -0.063 nan 8.370 nan 0.000 0.428 126 P HA -0.151 nan 4.420 nan 0.000 0.216 126 P C 1.584 178.819 177.300 -0.108 0.000 1.153 126 P CA 0.626 63.700 63.100 -0.043 0.000 0.858 126 P CB 0.280 32.007 31.700 0.044 0.000 0.789 127 V N 0.232 120.115 119.914 -0.052 0.000 2.469 127 V HA -0.272 3.847 4.120 -0.002 0.000 0.251 127 V C 2.470 178.480 176.094 -0.141 0.000 1.064 127 V CA 1.848 64.104 62.300 -0.073 0.000 1.066 127 V CB -1.013 30.794 31.823 -0.026 0.000 0.667 127 V HN 0.186 nan 8.190 nan 0.000 0.461 128 K N -0.109 120.215 120.400 -0.125 0.000 2.057 128 K HA -0.128 4.190 4.320 -0.002 0.000 0.207 128 K C 2.084 178.535 176.600 -0.250 0.000 1.049 128 K CA 1.391 57.591 56.287 -0.146 0.000 0.931 128 K CB -0.152 32.294 32.500 -0.090 0.000 0.714 128 K HN 0.414 nan 8.250 nan 0.000 0.440 129 L N 0.399 121.427 121.223 -0.324 0.000 2.093 129 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 129 L C 2.315 178.665 176.870 -0.867 0.000 1.085 129 L CA 0.645 55.174 54.840 -0.518 0.000 0.755 129 L CB -0.337 41.410 42.059 -0.521 0.000 0.904 129 L HN 0.021 nan 8.230 nan 0.000 0.435 130 V N 0.034 119.500 119.914 -0.746 0.000 2.407 130 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 130 V C 2.410 178.198 176.094 -0.510 0.000 1.055 130 V CA 1.683 63.515 62.300 -0.780 0.000 1.049 130 V CB -0.530 31.081 31.823 -0.352 0.000 0.662 130 V HN 0.417 nan 8.190 nan 0.000 0.455 131 K N -0.595 119.583 120.400 -0.371 0.000 2.280 131 K HA -0.096 4.222 4.320 -0.002 0.000 0.202 131 K C 2.111 178.564 176.600 -0.245 0.000 1.047 131 K CA 1.276 57.396 56.287 -0.278 0.000 0.942 131 K CB -0.217 32.171 32.500 -0.188 0.000 0.739 131 K HN 0.448 nan 8.250 nan 0.000 0.457 132 M N -0.623 118.787 119.600 -0.315 0.000 2.159 132 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 132 M C 1.547 177.813 176.300 -0.056 0.000 1.063 132 M CA 1.460 56.631 55.300 -0.215 0.000 1.110 132 M CB -0.285 32.138 32.600 -0.295 0.000 1.374 132 M HN 0.253 nan 8.290 nan 0.000 0.411 133 W N 1.136 122.362 121.300 -0.123 0.000 2.381 133 W HA -0.077 4.582 4.660 -0.002 0.000 0.301 133 W C 2.155 178.644 176.519 -0.050 0.000 1.205 133 W CA 0.834 58.145 57.345 -0.057 0.000 1.285 133 W CB -1.302 28.125 29.460 -0.055 0.000 1.133 133 W HN 0.353 nan 8.180 nan 0.000 0.521 134 E N 0.324 120.495 120.200 -0.048 0.000 2.085 134 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 134 E C 1.472 178.028 176.600 -0.072 0.000 0.994 134 E CA 1.578 57.756 56.400 -0.370 0.000 0.801 134 E CB -0.337 28.824 29.700 -0.898 0.000 0.743 134 E HN 0.093 nan 8.360 nan 0.000 0.453 135 D N 0.770 121.144 120.400 -0.045 0.000 2.351 135 D HA -0.137 4.501 4.640 -0.002 0.000 0.216 135 D C 1.255 177.579 176.300 0.039 0.000 0.968 135 D CA 0.706 54.708 54.000 0.005 0.000 0.899 135 D CB -0.168 40.626 40.800 -0.010 0.000 0.907 135 D HN 0.330 nan 8.370 nan 0.000 0.514 136 E N 0.246 120.502 120.200 0.093 0.000 2.338 136 E HA -0.091 4.257 4.350 -0.002 0.000 0.197 136 E C 2.014 178.618 176.600 0.006 0.000 1.007 136 E CA 0.031 56.498 56.400 0.112 0.000 0.849 136 E CB 0.136 29.973 29.700 0.228 0.000 0.774 136 E HN 0.084 nan 8.360 nan 0.000 0.506 137 V N 1.525 121.348 119.914 -0.151 0.000 2.688 137 V HA -0.291 3.828 4.120 -0.002 0.000 0.256 137 V C 1.637 177.652 176.094 -0.131 0.000 1.084 137 V CA 1.810 63.835 62.300 -0.457 0.000 1.103 137 V CB -0.235 31.323 31.823 -0.443 0.000 0.688 137 V HN 0.182 nan 8.190 nan 0.000 0.480 138 K N -0.158 120.223 120.400 -0.032 0.000 2.209 138 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 138 K C 1.348 177.960 176.600 0.020 0.000 1.048 138 K CA 1.593 57.883 56.287 0.006 0.000 0.940 138 K CB -0.126 32.383 32.500 0.016 0.000 0.729 138 K HN 0.492 nan 8.250 nan 0.000 0.451 139 D N -0.800 119.621 120.400 0.036 0.000 2.363 139 D HA -0.027 4.612 4.640 -0.002 0.000 0.214 139 D C -0.677 175.670 176.300 0.078 0.000 1.093 139 D CA 0.082 54.112 54.000 0.050 0.000 0.837 139 D CB 0.172 41.007 40.800 0.058 0.000 0.948 139 D HN 0.097 nan 8.370 nan 0.000 0.507 140 Y N 1.903 122.180 120.300 -0.039 0.000 2.327 140 Y HA 0.249 4.798 4.550 -0.003 0.000 0.336 140 Y C -0.000 175.914 175.900 0.023 0.000 1.035 140 Y CA -0.916 57.190 58.100 0.010 0.000 1.165 140 Y CB 0.636 39.078 38.460 -0.030 0.000 1.181 140 Y HN -0.285 nan 8.280 nan 0.000 0.494 141 N N 8.423 126.810 118.700 -0.523 0.000 2.527 141 N HA 0.258 4.997 4.740 -0.002 0.000 0.236 141 N C -2.177 173.101 175.510 -0.385 0.000 0.999 141 N CA -2.580 50.279 53.050 -0.318 0.000 0.935 141 N CB 1.293 39.642 38.487 -0.229 0.000 1.132 141 N HN 0.392 nan 8.380 nan 0.000 0.511 142 P HA -0.069 nan 4.420 nan 0.000 0.230 142 P C 0.300 177.602 177.300 0.002 0.000 1.158 142 P CA 0.828 63.967 63.100 0.065 0.000 0.769 142 P CB 0.425 32.235 31.700 0.185 0.000 0.807 143 K N -0.112 120.267 120.400 -0.034 0.000 2.439 143 K HA 0.017 4.335 4.320 -0.002 0.000 0.197 143 K C 0.823 177.400 176.600 -0.040 0.000 1.041 143 K CA 0.711 56.983 56.287 -0.026 0.000 0.970 143 K CB 0.009 32.493 32.500 -0.026 0.000 0.773 143 K HN 0.288 nan 8.250 nan 0.000 0.479 144 K N 0.926 121.281 120.400 -0.075 0.000 2.267 144 K HA 0.278 4.596 4.320 -0.002 0.000 0.246 144 K C -0.372 176.206 176.600 -0.036 0.000 0.954 144 K CA -0.699 55.546 56.287 -0.070 0.000 0.824 144 K CB 2.085 34.517 32.500 -0.113 0.000 1.167 144 K HN -0.150 nan 8.250 nan 0.000 0.431 145 K N 0.639 121.044 120.400 0.009 0.000 2.136 145 K HA 0.042 4.360 4.320 -0.002 0.000 0.237 145 K C 1.040 177.745 176.600 0.175 0.000 1.048 145 K CA -0.284 56.054 56.287 0.086 0.000 0.880 145 K CB 0.124 32.669 32.500 0.075 0.000 1.105 145 K HN 0.428 nan 8.250 nan 0.000 0.507 146 F N 1.982 122.022 119.950 0.151 0.000 2.065 146 F HA -0.277 4.249 4.527 -0.003 0.000 0.298 146 F C 2.302 178.225 175.800 0.206 0.000 1.112 146 F CA 2.345 60.508 58.000 0.271 0.000 1.212 146 F CB -0.808 38.373 39.000 0.301 0.000 0.975 146 F HN 0.604 nan 8.300 nan 0.000 0.476 147 S N -0.399 115.193 115.700 -0.181 0.000 2.442 147 S HA -0.061 4.407 4.470 -0.002 0.000 0.236 147 S C 2.227 176.706 174.600 -0.202 0.000 1.007 147 S CA 0.854 58.861 58.200 -0.322 0.000 0.965 147 S CB -1.509 61.628 63.200 -0.105 0.000 0.773 147 S HN 0.504 nan 8.310 nan 0.000 0.504 148 G N 1.292 110.026 108.800 -0.110 0.000 2.813 148 G HA2 0.105 4.064 3.960 -0.002 0.000 0.209 148 G HA3 0.105 4.064 3.960 -0.002 0.000 0.209 148 G C 0.551 175.387 174.900 -0.107 0.000 1.150 148 G CA -0.325 44.721 45.100 -0.090 0.000 0.785 148 G HN 0.424 nan 8.290 nan 0.000 0.535 149 N N 0.340 118.968 118.700 -0.120 0.000 2.458 149 N HA 0.158 4.896 4.740 -0.002 0.000 0.271 149 N C -1.277 174.220 175.510 -0.021 0.000 1.210 149 N CA -0.411 52.583 53.050 -0.094 0.000 0.978 149 N CB 1.303 39.744 38.487 -0.076 0.000 1.206 149 N HN -0.038 nan 8.380 nan 0.000 0.536 150 D N 0.485 120.900 120.400 0.026 0.000 2.352 150 D HA 0.044 4.683 4.640 -0.002 0.000 0.245 150 D C 0.819 177.190 176.300 0.119 0.000 1.224 150 D CA -0.239 53.797 54.000 0.059 0.000 0.879 150 D CB 0.033 40.856 40.800 0.038 0.000 1.057 150 D HN 0.313 nan 8.370 nan 0.000 0.491 151 F N 4.013 123.950 119.950 -0.021 0.000 2.134 151 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 151 F C 1.451 177.253 175.800 0.003 0.000 1.097 151 F CA 1.084 59.080 58.000 -0.006 0.000 1.264 151 F CB -0.097 38.863 39.000 -0.066 0.000 1.001 151 F HN 0.413 nan 8.300 nan 0.000 0.479 152 L N 0.553 121.716 121.223 -0.099 0.000 2.127 152 L HA -0.205 4.134 4.340 -0.002 0.000 0.211 152 L C 2.118 178.893 176.870 -0.158 0.000 1.089 152 L CA 1.880 56.616 54.840 -0.174 0.000 0.757 152 L CB -0.699 41.361 42.059 0.001 0.000 0.899 152 L HN 0.130 nan 8.230 nan 0.000 0.434 153 K N -2.235 118.126 120.400 -0.065 0.000 2.334 153 K HA 0.117 4.436 4.320 -0.002 0.000 0.195 153 K C 1.296 177.924 176.600 0.047 0.000 1.045 153 K CA 1.092 57.384 56.287 0.008 0.000 1.004 153 K CB 0.256 32.782 32.500 0.043 0.000 0.837 153 K HN 0.393 nan 8.250 nan 0.000 0.510 154 T N -3.682 110.897 114.554 0.041 0.000 3.058 154 T HA 0.140 4.488 4.350 -0.002 0.000 0.278 154 T C 1.766 176.529 174.700 0.105 0.000 0.974 154 T CA 0.038 62.255 62.100 0.194 0.000 0.893 154 T CB 0.739 69.882 68.868 0.458 0.000 1.138 154 T HN 0.102 nan 8.240 nan 0.000 0.529 155 G N 1.266 109.882 108.800 -0.308 0.000 2.462 155 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 155 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 155 G C 1.157 175.847 174.900 -0.351 0.000 1.121 155 G CA 1.022 45.828 45.100 -0.490 0.000 0.758 155 G HN 0.696 nan 8.290 nan 0.000 0.559 156 H N -2.216 116.762 119.070 -0.154 0.000 2.384 156 H HA 0.029 4.584 4.556 -0.002 0.000 0.300 156 H C 2.151 177.421 175.328 -0.096 0.000 1.057 156 H CA 1.078 56.977 56.048 -0.248 0.000 1.370 156 H CB -0.197 29.414 29.762 -0.252 0.000 1.417 156 H HN 0.358 nan 8.280 nan 0.000 0.527 157 Y N 2.288 122.650 120.300 0.103 0.000 2.128 157 Y HA -0.293 4.256 4.550 -0.002 0.000 0.284 157 Y C 2.635 178.584 175.900 0.082 0.000 1.154 157 Y CA 1.950 60.131 58.100 0.135 0.000 1.149 157 Y CB -0.843 37.706 38.460 0.149 0.000 0.976 157 Y HN 0.263 nan 8.280 nan 0.000 0.505 158 T N -1.715 112.694 114.554 -0.242 0.000 2.833 158 T HA -0.261 4.088 4.350 -0.002 0.000 0.269 158 T C 1.736 176.306 174.700 -0.218 0.000 1.054 158 T CA 1.559 63.470 62.100 -0.315 0.000 1.135 158 T CB -0.561 68.349 68.868 0.070 0.000 0.869 158 T HN 0.426 nan 8.240 nan 0.000 0.466 159 Q N 0.798 120.426 119.800 -0.287 0.000 2.172 159 Q HA 0.162 4.500 4.340 -0.002 0.000 0.200 159 Q C 2.233 177.984 176.000 -0.416 0.000 0.964 159 Q CA 1.284 56.812 55.803 -0.459 0.000 0.855 159 Q CB -0.561 27.768 28.738 -0.683 0.000 0.918 159 Q HN 0.618 nan 8.270 nan 0.000 0.444 160 M N -0.539 118.903 119.600 -0.264 0.000 2.132 160 M HA -0.090 4.388 4.480 -0.002 0.000 0.263 160 M C 1.503 177.851 176.300 0.079 0.000 1.065 160 M CA 1.512 56.819 55.300 0.011 0.000 1.122 160 M CB 0.042 32.749 32.600 0.179 0.000 1.365 160 M HN 0.251 nan 8.290 nan 0.000 0.411 161 V N -3.666 116.202 119.914 -0.076 0.000 3.342 161 V HA 0.108 4.227 4.120 -0.002 0.000 0.322 161 V C 0.130 176.235 176.094 0.018 0.000 1.370 161 V CA -0.655 61.602 62.300 -0.072 0.000 1.170 161 V CB -0.962 30.730 31.823 -0.218 0.000 1.101 161 V HN 0.404 nan 8.190 nan 0.000 0.442 162 W N 1.452 122.649 121.300 -0.171 0.000 2.529 162 W HA 0.451 5.110 4.660 -0.003 0.000 0.319 162 W C 1.208 177.693 176.519 -0.056 0.000 1.362 162 W CA 0.207 57.465 57.345 -0.144 0.000 1.348 162 W CB 1.339 30.668 29.460 -0.220 0.000 1.403 162 W HN 0.413 nan 8.180 nan 0.000 0.519 163 A N 4.879 127.586 122.820 -0.189 0.000 1.908 163 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 163 A C 1.792 179.364 177.584 -0.020 0.000 1.181 163 A CA 1.839 53.819 52.037 -0.096 0.000 0.627 163 A CB -0.418 18.514 19.000 -0.113 0.000 0.818 163 A HN 0.700 nan 8.150 nan 0.000 0.445 164 N N -0.038 118.655 118.700 -0.011 0.000 2.453 164 N HA -0.036 4.702 4.740 -0.002 0.000 0.183 164 N C 0.100 175.729 175.510 0.197 0.000 1.041 164 N CA 0.825 53.957 53.050 0.138 0.000 0.900 164 N CB -0.531 38.093 38.487 0.230 0.000 0.961 164 N HN 0.381 nan 8.380 nan 0.000 0.443 165 T N 1.293 116.014 114.554 0.278 0.000 2.851 165 T HA 0.153 4.502 4.350 -0.002 0.000 0.298 165 T C 1.169 175.920 174.700 0.084 0.000 0.977 165 T CA 0.008 62.192 62.100 0.140 0.000 1.126 165 T CB 1.119 70.080 68.868 0.155 0.000 0.916 165 T HN -0.017 nan 8.240 nan 0.000 0.529 166 K N 1.693 122.106 120.400 0.022 0.000 2.464 166 K HA 0.241 4.559 4.320 -0.002 0.000 0.206 166 K C 0.299 176.916 176.600 0.029 0.000 1.186 166 K CA 0.327 56.636 56.287 0.037 0.000 0.990 166 K CB 1.139 33.665 32.500 0.042 0.000 1.003 166 K HN 0.642 nan 8.250 nan 0.000 0.562 167 E N 0.588 120.779 120.200 -0.015 0.000 2.317 167 E HA 0.476 4.824 4.350 -0.002 0.000 0.270 167 E C -1.413 175.091 176.600 -0.161 0.000 0.885 167 E CA -0.883 55.487 56.400 -0.049 0.000 0.760 167 E CB 3.122 32.824 29.700 0.004 0.000 1.227 167 E HN -0.207 nan 8.360 nan 0.000 0.434 168 V N 0.429 120.156 119.914 -0.311 0.000 2.971 168 V HA 0.876 4.995 4.120 -0.002 0.000 0.309 168 V C -1.238 174.303 176.094 -0.922 0.000 1.130 168 V CA -0.235 61.694 62.300 -0.619 0.000 0.964 168 V CB 2.090 33.486 31.823 -0.712 0.000 1.029 168 V HN 0.769 nan 8.190 nan 0.000 0.427 169 G N 3.861 112.059 108.800 -1.003 0.000 2.753 169 G HA2 0.630 4.588 3.960 -0.002 0.000 0.295 169 G HA3 0.630 4.588 3.960 -0.002 0.000 0.295 169 G C -1.189 173.262 174.900 -0.748 0.000 1.437 169 G CA -0.326 43.999 45.100 -1.292 0.000 1.094 169 G HN 0.998 nan 8.290 nan 0.000 0.540 170 c N 0.324 118.609 118.600 -0.524 0.000 2.848 170 c HA 1.039 5.608 4.570 -0.002 0.000 0.317 170 c C 0.763 174.931 174.090 0.130 0.000 1.260 170 c CA -0.464 55.833 56.329 -0.054 0.000 1.656 170 c CB 1.684 44.274 42.510 0.132 0.000 2.174 170 c HN 1.082 nan 8.230 nan 0.000 0.479 171 G N 0.163 109.012 108.800 0.082 0.000 2.519 171 G HA2 0.716 4.675 3.960 -0.002 0.000 0.307 171 G HA3 0.716 4.675 3.960 -0.002 0.000 0.307 171 G C -1.331 173.611 174.900 0.070 0.000 1.266 171 G CA -0.210 44.944 45.100 0.090 0.000 0.970 171 G HN 0.932 nan 8.290 nan 0.000 0.481 172 S N -0.308 115.462 115.700 0.117 0.000 2.556 172 S HA 0.808 5.276 4.470 -0.002 0.000 0.271 172 S C -1.437 173.295 174.600 0.220 0.000 1.135 172 S CA -0.662 57.635 58.200 0.161 0.000 0.858 172 S CB 1.550 64.889 63.200 0.233 0.000 1.114 172 S HN 1.032 nan 8.310 nan 0.000 0.468 173 I N 2.016 122.768 120.570 0.303 0.000 2.787 173 I HA 0.493 4.662 4.170 -0.002 0.000 0.294 173 I C -1.939 174.370 176.117 0.321 0.000 1.365 173 I CA -0.529 60.956 61.300 0.307 0.000 1.029 173 I CB 1.869 40.058 38.000 0.316 0.000 1.313 173 I HN 0.685 nan 8.210 nan 0.000 0.431 174 K N 7.196 127.667 120.400 0.118 0.000 2.323 174 K HA 0.578 4.896 4.320 -0.002 0.000 0.259 174 K C -1.745 174.899 176.600 0.072 0.000 0.947 174 K CA -0.568 55.664 56.287 -0.092 0.000 0.819 174 K CB 1.939 34.055 32.500 -0.640 0.000 1.109 174 K HN 0.488 nan 8.250 nan 0.000 0.429 175 Y N -0.622 119.736 120.300 0.096 0.000 2.644 175 Y HA 0.673 5.222 4.550 -0.001 0.000 0.338 175 Y C -1.039 174.949 175.900 0.147 0.000 1.119 175 Y CA -1.537 56.615 58.100 0.087 0.000 1.060 175 Y CB 1.099 39.582 38.460 0.038 0.000 1.294 175 Y HN 0.307 nan 8.280 nan 0.000 0.472 176 I N 2.291 123.015 120.570 0.258 0.000 2.389 176 I HA 0.371 4.540 4.170 -0.002 0.000 0.288 176 I C -0.931 175.283 176.117 0.161 0.000 0.999 176 I CA -0.663 60.688 61.300 0.086 0.000 1.129 176 I CB 1.929 39.920 38.000 -0.015 0.000 1.288 176 I HN 0.647 nan 8.210 nan 0.000 0.444 177 Q N 6.441 126.335 119.800 0.155 0.000 2.290 177 Q HA 0.269 4.608 4.340 -0.002 0.000 0.269 177 Q C -0.750 175.332 176.000 0.136 0.000 1.016 177 Q CA -0.475 55.435 55.803 0.178 0.000 0.754 177 Q CB 1.349 30.255 28.738 0.280 0.000 1.247 177 Q HN 0.666 nan 8.270 nan 0.000 0.451 178 E N 3.578 123.819 120.200 0.067 0.000 2.269 178 E HA -0.289 4.059 4.350 -0.002 0.000 0.223 178 E C -0.602 175.954 176.600 -0.073 0.000 1.244 178 E CA 0.956 57.378 56.400 0.037 0.000 0.713 178 E CB -0.901 28.869 29.700 0.117 0.000 1.178 178 E HN 0.827 nan 8.360 nan 0.000 0.370 179 K N -3.226 117.079 120.400 -0.158 0.000 3.349 179 K HA -0.238 4.081 4.320 -0.002 0.000 0.310 179 K C -0.516 175.794 176.600 -0.484 0.000 1.267 179 K CA 1.614 57.704 56.287 -0.329 0.000 0.920 179 K CB -1.285 31.020 32.500 -0.324 0.000 1.240 179 K HN 0.433 nan 8.250 nan 0.000 0.453 180 W N 1.756 122.923 121.300 -0.221 0.000 2.361 180 W HA 0.249 4.906 4.660 -0.005 0.000 0.309 180 W C 0.802 177.140 176.519 -0.302 0.000 1.122 180 W CA -0.697 56.529 57.345 -0.197 0.000 1.208 180 W CB 0.700 30.089 29.460 -0.119 0.000 1.246 180 W HN 0.000 nan 8.180 nan 0.000 0.490 181 H N 4.096 123.233 119.070 0.111 0.000 2.761 181 H HA 0.258 4.813 4.556 -0.003 0.000 0.284 181 H C -0.222 175.084 175.328 -0.036 0.000 1.105 181 H CA -0.126 55.913 56.048 -0.015 0.000 1.352 181 H CB 0.649 30.223 29.762 -0.314 0.000 1.423 181 H HN 0.268 nan 8.280 nan 0.000 0.464 182 K N 2.342 122.739 120.400 -0.007 0.000 2.203 182 K HA 0.297 4.615 4.320 -0.002 0.000 0.251 182 K C -0.456 176.138 176.600 -0.010 0.000 0.944 182 K CA -0.690 55.495 56.287 -0.170 0.000 0.829 182 K CB 2.422 34.558 32.500 -0.607 0.000 1.125 182 K HN 0.613 nan 8.250 nan 0.000 0.430 183 H N 1.707 120.780 119.070 0.005 0.000 2.589 183 H HA 0.202 4.756 4.556 -0.003 0.000 0.335 183 H C -1.701 173.718 175.328 0.151 0.000 1.019 183 H CA -0.852 55.259 56.048 0.105 0.000 1.213 183 H CB 0.924 30.779 29.762 0.155 0.000 1.472 183 H HN 0.518 nan 8.280 nan 0.000 0.508 184 Y N 6.134 126.588 120.300 0.257 0.000 2.328 184 Y HA 0.333 4.882 4.550 -0.003 0.000 0.337 184 Y C -1.750 174.215 175.900 0.109 0.000 0.966 184 Y CA -1.258 56.945 58.100 0.171 0.000 1.136 184 Y CB 0.890 39.525 38.460 0.292 0.000 1.170 184 Y HN 0.591 nan 8.280 nan 0.000 0.470 185 L N 7.069 128.260 121.223 -0.052 0.000 2.333 185 L HA 0.754 5.093 4.340 -0.002 0.000 0.280 185 L C -1.623 175.195 176.870 -0.087 0.000 1.004 185 L CA -0.603 54.169 54.840 -0.115 0.000 0.820 185 L CB 1.583 43.562 42.059 -0.133 0.000 1.247 185 L HN 0.403 nan 8.230 nan 0.000 0.416 186 V N 4.494 124.342 119.914 -0.111 0.000 2.444 186 V HA 0.470 4.589 4.120 -0.002 0.000 0.294 186 V C -0.720 175.414 176.094 0.068 0.000 1.022 186 V CA -0.481 61.802 62.300 -0.029 0.000 0.850 186 V CB 1.546 33.297 31.823 -0.120 0.000 0.992 186 V HN 0.873 nan 8.190 nan 0.000 0.426 187 c N 4.599 123.262 118.600 0.106 0.000 2.340 187 c HA 0.575 5.143 4.570 -0.002 0.000 0.323 187 c C 0.059 174.001 174.090 -0.247 0.000 1.260 187 c CA -0.973 55.298 56.329 -0.096 0.000 1.464 187 c CB 0.948 43.458 42.510 0.001 0.000 2.156 187 c HN 0.859 nan 8.230 nan 0.000 0.476 188 N N 1.673 120.145 118.700 -0.380 0.000 2.443 188 N HA 0.598 5.337 4.740 -0.002 0.000 0.295 188 N C -1.311 173.897 175.510 -0.503 0.000 1.076 188 N CA -0.266 52.623 53.050 -0.268 0.000 0.919 188 N CB 0.809 39.200 38.487 -0.160 0.000 1.176 188 N HN 0.564 nan 8.380 nan 0.000 0.487 189 Y N -0.731 119.463 120.300 -0.177 0.000 2.409 189 Y HA 0.666 5.214 4.550 -0.003 0.000 0.343 189 Y C 0.754 176.507 175.900 -0.245 0.000 0.973 189 Y CA -1.068 56.911 58.100 -0.202 0.000 1.064 189 Y CB 2.202 40.541 38.460 -0.201 0.000 1.207 189 Y HN 0.522 nan 8.280 nan 0.000 0.452 190 G N 3.801 112.490 108.800 -0.185 0.000 2.687 190 G HA2 0.601 4.560 3.960 -0.002 0.000 0.301 190 G HA3 0.601 4.560 3.960 -0.002 0.000 0.301 190 G C -3.263 171.210 174.900 -0.712 0.000 1.416 190 G CA -1.938 42.768 45.100 -0.657 0.000 1.005 190 G HN 0.237 nan 8.290 nan 0.000 0.509 191 P HA 0.226 nan 4.420 nan 0.000 0.275 191 P C 0.525 177.661 177.300 -0.275 0.000 1.266 191 P CA -0.238 62.440 63.100 -0.704 0.000 0.793 191 P CB 1.345 32.879 31.700 -0.277 0.000 1.074 192 S N -0.975 114.630 115.700 -0.159 0.000 2.576 192 S HA 0.415 4.884 4.470 -0.002 0.000 0.272 192 S C 0.627 174.939 174.600 -0.480 0.000 1.352 192 S CA 0.196 58.227 58.200 -0.281 0.000 1.021 192 S CB -0.616 62.379 63.200 -0.342 0.000 0.887 192 S HN 0.645 nan 8.310 nan 0.000 0.542 193 G N 1.218 109.438 108.800 -0.966 0.000 3.107 193 G HA2 0.436 4.395 3.960 -0.002 0.000 0.232 193 G HA3 0.436 4.395 3.960 -0.002 0.000 0.232 193 G C -0.520 173.179 174.900 -2.002 0.000 1.339 193 G CA -0.724 43.144 45.100 -2.054 0.000 1.033 193 G HN 0.773 nan 8.290 nan 0.000 0.567 194 N N -1.510 115.623 118.700 -2.611 0.000 2.754 194 N HA -0.149 4.590 4.740 -0.002 0.000 0.248 194 N C -0.833 174.232 175.510 -0.741 0.000 1.093 194 N CA 0.517 52.721 53.050 -1.410 0.000 0.699 194 N CB -1.342 36.790 38.487 -0.591 0.000 1.016 194 N HN 0.301 nan 8.380 nan 0.000 0.552 195 F N 1.561 121.203 119.950 -0.514 0.000 2.424 195 F HA 0.150 4.676 4.527 -0.002 0.000 0.356 195 F C 2.075 178.094 175.800 0.365 0.000 1.110 195 F CA -0.700 57.304 58.000 0.006 0.000 1.161 195 F CB 0.868 39.911 39.000 0.072 0.000 1.115 195 F HN 0.024 nan 8.300 nan 0.000 0.507 196 K N 1.929 122.584 120.400 0.425 0.000 2.071 196 K HA -0.332 3.986 4.320 -0.002 0.000 0.217 196 K C 0.591 177.387 176.600 0.327 0.000 1.054 196 K CA 2.525 58.996 56.287 0.307 0.000 0.937 196 K CB -0.725 31.835 32.500 0.101 0.000 0.719 196 K HN 0.647 nan 8.250 nan 0.000 0.454 197 N N 1.356 120.220 118.700 0.272 0.000 2.346 197 N HA 0.092 4.830 4.740 -0.002 0.000 0.225 197 N C -0.796 174.847 175.510 0.222 0.000 1.144 197 N CA -0.160 53.010 53.050 0.200 0.000 0.837 197 N CB 0.458 39.013 38.487 0.115 0.000 1.069 197 N HN 0.413 nan 8.380 nan 0.000 0.487 198 E N -0.546 119.870 120.200 0.359 0.000 2.339 198 E HA 0.376 4.725 4.350 -0.002 0.000 0.262 198 E C -0.898 175.805 176.600 0.170 0.000 0.934 198 E CA -0.869 55.683 56.400 0.253 0.000 0.802 198 E CB 1.216 31.136 29.700 0.367 0.000 1.275 198 E HN 0.049 nan 8.360 nan 0.000 0.427 199 E N 0.480 120.615 120.200 -0.110 0.000 2.250 199 E HA 0.224 4.573 4.350 -0.002 0.000 0.265 199 E C 0.670 176.830 176.600 -0.733 0.000 1.033 199 E CA -0.208 56.050 56.400 -0.236 0.000 0.888 199 E CB 1.005 30.581 29.700 -0.206 0.000 1.151 199 E HN 0.397 nan 8.360 nan 0.000 0.412 200 L N 1.060 121.875 121.223 -0.680 0.000 1.994 200 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 200 L C 0.230 176.668 176.870 -0.720 0.000 1.071 200 L CA 1.170 55.479 54.840 -0.885 0.000 0.745 200 L CB -0.436 41.300 42.059 -0.538 0.000 0.892 200 L HN 0.582 nan 8.230 nan 0.000 0.431 201 Y N -3.708 116.340 120.300 -0.420 0.000 2.624 201 Y HA 0.390 4.939 4.550 -0.003 0.000 0.334 201 Y C -0.493 175.293 175.900 -0.189 0.000 1.155 201 Y CA -1.748 56.165 58.100 -0.311 0.000 1.046 201 Y CB 0.573 38.894 38.460 -0.232 0.000 1.316 201 Y HN -0.158 nan 8.280 nan 0.000 0.457 202 Q N 2.650 122.492 119.800 0.069 0.000 2.281 202 Q HA 0.300 4.638 4.340 -0.002 0.000 0.267 202 Q C -0.225 175.863 176.000 0.146 0.000 1.053 202 Q CA -0.062 55.764 55.803 0.038 0.000 0.905 202 Q CB 0.746 29.490 28.738 0.011 0.000 1.195 202 Q HN 0.885 nan 8.270 nan 0.000 0.398 203 T N 1.485 116.094 114.554 0.093 0.000 2.899 203 T HA 0.300 4.648 4.350 -0.002 0.000 0.295 203 T C -0.059 174.691 174.700 0.084 0.000 1.033 203 T CA -0.709 61.477 62.100 0.143 0.000 1.084 203 T CB 1.659 70.577 68.868 0.082 0.000 0.979 203 T HN 0.588 nan 8.240 nan 0.000 0.532 204 K N 0.000 120.449 120.400 0.081 0.000 2.780 204 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 204 K CA 0.000 56.312 56.287 0.042 0.000 0.838 204 K CB 0.000 32.516 32.500 0.026 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543