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 3kty_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXTQAFSR VRFIXTQPSH PGNVGSAARA IKTXGFGELV LVAPRFPDXT DATA SEQUENCE AQPEAVALAS GALDVLERAA VHDTLEEALA PVTLAFALTT RVRDLGPPPC DATA SEQUENCE DIREAAGLAR RHLDDTEAGV VAIVLGTERA GLTNAQIELC HRICHIPANP DATA SEQUENCE QYSSLNVAQA LQLAAWELRY ALL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.609 174.600 0.015 0.000 1.055 -2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 -1 N N 1.675 120.382 118.700 0.012 0.000 2.285 -1 N HA 0.527 5.267 4.740 -0.000 0.000 0.262 -1 N C 0.421 175.950 175.510 0.031 0.000 1.299 -1 N CA 0.896 53.955 53.050 0.016 0.000 0.930 -1 N CB 0.872 39.364 38.487 0.010 0.000 1.157 -1 N HN 0.510 nan 8.380 nan 0.000 0.532 3 Q N 2.048 121.923 119.800 0.125 0.000 2.050 3 Q HA 0.215 4.555 4.340 -0.000 0.000 0.202 3 Q C 2.531 178.613 176.000 0.136 0.000 0.980 3 Q CA 2.018 57.889 55.803 0.112 0.000 0.840 3 Q CB -0.429 28.352 28.738 0.072 0.000 0.898 3 Q HN 0.597 nan 8.270 nan 0.000 0.424 4 A N 0.082 122.984 122.820 0.137 0.000 1.869 4 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 4 A C 1.893 179.539 177.584 0.104 0.000 1.203 4 A CA 1.842 53.927 52.037 0.080 0.000 0.638 4 A CB -1.219 17.793 19.000 0.020 0.000 0.831 4 A HN 0.449 nan 8.150 nan 0.000 0.450 5 F N 0.491 120.495 119.950 0.089 0.000 2.202 5 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 5 F C 2.837 178.782 175.800 0.242 0.000 1.082 5 F CA 1.465 59.555 58.000 0.150 0.000 1.313 5 F CB -0.341 38.605 39.000 -0.090 0.000 1.024 5 F HN 0.141 nan 8.300 nan 0.000 0.495 6 S N -0.242 115.643 115.700 0.308 0.000 2.419 6 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 6 S C 1.553 176.259 174.600 0.177 0.000 1.019 6 S CA 0.937 59.269 58.200 0.220 0.000 0.982 6 S CB -0.297 62.993 63.200 0.150 0.000 0.789 6 S HN 0.354 nan 8.310 nan 0.000 0.490 7 R N 0.754 121.343 120.500 0.148 0.000 2.480 7 R HA 0.254 4.594 4.340 -0.000 0.000 0.277 7 R C -0.683 175.655 176.300 0.065 0.000 1.008 7 R CA 0.035 56.192 56.100 0.095 0.000 1.090 7 R CB -0.025 30.319 30.300 0.074 0.000 1.234 7 R HN 0.153 nan 8.270 nan 0.000 0.549 8 V N 2.628 122.594 119.914 0.087 0.000 2.540 8 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 8 V C -0.018 176.007 176.094 -0.114 0.000 1.035 8 V CA -0.906 61.345 62.300 -0.082 0.000 0.873 8 V CB 1.904 33.620 31.823 -0.179 0.000 0.992 8 V HN 0.360 nan 8.190 nan 0.000 0.428 9 R N 3.086 123.430 120.500 -0.260 0.000 2.867 9 R HA 0.767 5.107 4.340 -0.000 0.000 0.268 9 R C -1.945 174.080 176.300 -0.459 0.000 1.014 9 R CA -0.750 55.240 56.100 -0.183 0.000 0.946 9 R CB 1.970 32.270 30.300 0.000 0.000 1.208 9 R HN 0.383 nan 8.270 nan 0.000 0.477 10 F N 1.097 121.033 119.950 -0.025 0.000 2.460 10 F HA 0.528 5.055 4.527 -0.000 0.000 0.341 10 F C 0.034 175.836 175.800 0.004 0.000 1.130 10 F CA -0.652 57.332 58.000 -0.027 0.000 0.962 10 F CB 1.597 40.575 39.000 -0.036 0.000 1.171 10 F HN 0.274 nan 8.300 nan 0.000 0.436 14 Q N 0.342 120.127 119.800 -0.026 0.000 2.457 14 Q HA -0.091 4.249 4.340 -0.000 0.000 0.283 14 Q C -2.219 173.734 176.000 -0.078 0.000 1.234 14 Q CA 1.471 57.240 55.803 -0.057 0.000 0.877 14 Q CB -1.482 27.221 28.738 -0.057 0.000 1.250 14 Q HN 0.801 nan 8.270 nan 0.000 0.481 15 P HA 0.033 nan 4.420 nan 0.000 0.269 15 P C 0.189 177.400 177.300 -0.148 0.000 1.215 15 P CA 0.508 63.568 63.100 -0.068 0.000 0.780 15 P CB 1.438 33.124 31.700 -0.023 0.000 0.898 16 S N -0.792 114.775 115.700 -0.222 0.000 2.817 16 S HA 0.119 4.589 4.470 -0.000 0.000 0.262 16 S C 0.222 174.602 174.600 -0.367 0.000 1.051 16 S CA -0.284 57.696 58.200 -0.367 0.000 1.185 16 S CB -0.282 62.635 63.200 -0.472 0.000 1.152 16 S HN 0.470 nan 8.310 nan 0.000 0.653 17 H N 2.164 121.232 119.070 -0.003 0.000 2.685 17 H HA 0.406 4.962 4.556 -0.000 0.000 0.307 17 H C -2.331 173.020 175.328 0.039 0.000 1.017 17 H CA -1.872 54.194 56.048 0.029 0.000 1.237 17 H CB 1.658 31.432 29.762 0.021 0.000 1.409 17 H HN 0.084 nan 8.280 nan 0.000 0.488 18 P HA -0.156 nan 4.420 nan 0.000 0.217 18 P C 1.723 179.081 177.300 0.097 0.000 1.148 18 P CA 1.414 64.585 63.100 0.119 0.000 0.828 18 P CB 0.261 32.029 31.700 0.114 0.000 0.783 19 G N 0.137 108.998 108.800 0.102 0.000 2.491 19 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 19 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 19 G C 1.578 176.509 174.900 0.053 0.000 1.180 19 G CA 0.928 46.062 45.100 0.057 0.000 0.774 19 G HN 0.209 nan 8.290 nan 0.000 0.562 20 N N 0.455 119.204 118.700 0.083 0.000 2.091 20 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 20 N C 2.331 177.872 175.510 0.053 0.000 1.021 20 N CA 1.483 54.576 53.050 0.072 0.000 0.862 20 N CB -0.702 37.858 38.487 0.122 0.000 1.018 20 N HN 0.235 nan 8.380 nan 0.000 0.429 21 V N 0.583 120.533 119.914 0.060 0.000 2.343 21 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 21 V C 2.482 178.595 176.094 0.032 0.000 1.051 21 V CA 1.989 64.315 62.300 0.043 0.000 1.036 21 V CB -1.359 30.491 31.823 0.046 0.000 0.654 21 V HN 0.350 nan 8.190 nan 0.000 0.451 22 G N -0.135 108.685 108.800 0.033 0.000 2.491 22 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 22 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 22 G C 1.843 176.751 174.900 0.013 0.000 1.180 22 G CA 1.353 46.467 45.100 0.023 0.000 0.774 22 G HN 0.521 nan 8.290 nan 0.000 0.562 23 S N 1.108 116.815 115.700 0.011 0.000 2.368 23 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 23 S C 2.797 177.392 174.600 -0.008 0.000 1.030 23 S CA 1.198 59.398 58.200 0.001 0.000 0.999 23 S CB -0.443 62.757 63.200 -0.001 0.000 0.844 23 S HN 0.617 nan 8.310 nan 0.000 0.459 24 A N 1.663 124.480 122.820 -0.006 0.000 1.940 24 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 24 A C 2.347 179.909 177.584 -0.037 0.000 1.176 24 A CA 1.804 53.826 52.037 -0.026 0.000 0.631 24 A CB -1.065 17.932 19.000 -0.005 0.000 0.814 24 A HN 0.525 nan 8.150 nan 0.000 0.446 25 A N -0.628 122.187 122.820 -0.008 0.000 1.898 25 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 25 A C 2.287 179.872 177.584 0.000 0.000 1.181 25 A CA 1.620 53.659 52.037 0.004 0.000 0.620 25 A CB -0.472 18.538 19.000 0.018 0.000 0.819 25 A HN 0.529 nan 8.150 nan 0.000 0.442 26 R N -0.433 120.065 120.500 -0.003 0.000 2.066 26 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 26 R C 2.382 178.679 176.300 -0.005 0.000 1.131 26 R CA 1.306 57.406 56.100 -0.001 0.000 0.955 26 R CB -0.448 29.850 30.300 -0.002 0.000 0.851 26 R HN 0.427 nan 8.270 nan 0.000 0.432 27 A N 2.210 125.018 122.820 -0.020 0.000 1.869 27 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 27 A C 2.205 179.774 177.584 -0.026 0.000 1.203 27 A CA 2.102 54.123 52.037 -0.028 0.000 0.638 27 A CB -0.917 18.049 19.000 -0.057 0.000 0.831 27 A HN 0.609 nan 8.150 nan 0.000 0.450 28 I N -3.107 117.408 120.570 -0.091 0.000 2.493 28 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 28 I C 2.152 178.344 176.117 0.125 0.000 1.160 28 I CA 2.223 63.481 61.300 -0.070 0.000 1.445 28 I CB -0.285 37.515 38.000 -0.332 0.000 1.086 28 I HN 0.272 nan 8.210 nan 0.000 0.433 29 K N 1.570 122.008 120.400 0.062 0.000 2.103 29 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 29 K C 1.230 177.845 176.600 0.025 0.000 1.052 29 K CA 1.374 57.693 56.287 0.053 0.000 0.945 29 K CB -0.182 32.338 32.500 0.032 0.000 0.722 29 K HN 0.645 nan 8.250 nan 0.000 0.443 33 F N 0.497 120.574 119.950 0.211 0.000 2.432 33 F HA 0.660 5.187 4.527 -0.000 0.000 0.329 33 F C 1.311 177.212 175.800 0.168 0.000 1.076 33 F CA 0.010 58.178 58.000 0.279 0.000 1.018 33 F CB 2.269 41.531 39.000 0.437 0.000 1.201 33 F HN -0.047 nan 8.300 nan 0.000 0.489 34 G N 0.194 109.214 108.800 0.367 0.000 3.342 34 G HA2 0.127 4.087 3.960 -0.000 0.000 0.252 34 G HA3 0.127 4.087 3.960 -0.000 0.000 0.252 34 G C -0.239 174.786 174.900 0.207 0.000 1.011 34 G CA -0.102 45.130 45.100 0.219 0.000 0.869 34 G HN 0.546 nan 8.290 nan 0.000 0.514 35 E N 0.876 121.239 120.200 0.272 0.000 2.035 35 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 35 E C -1.249 175.493 176.600 0.237 0.000 0.953 35 E CA -0.519 56.009 56.400 0.213 0.000 0.777 35 E CB 1.534 31.345 29.700 0.185 0.000 1.104 35 E HN 0.109 nan 8.360 nan 0.000 0.408 36 L N 4.336 125.659 121.223 0.166 0.000 2.309 36 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 36 L C -1.271 175.655 176.870 0.093 0.000 1.036 36 L CA -0.725 54.204 54.840 0.147 0.000 0.806 36 L CB 1.591 43.708 42.059 0.096 0.000 1.220 36 L HN 0.201 nan 8.230 nan 0.000 0.429 37 V N 5.942 125.910 119.914 0.089 0.000 2.531 37 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 37 V C -0.269 175.841 176.094 0.027 0.000 1.034 37 V CA -0.702 61.619 62.300 0.035 0.000 0.865 37 V CB 1.712 33.577 31.823 0.071 0.000 0.995 37 V HN 0.590 nan 8.190 nan 0.000 0.424 38 L N 4.656 125.865 121.223 -0.024 0.000 2.295 38 L HA 0.682 5.022 4.340 -0.000 0.000 0.285 38 L C -0.616 176.249 176.870 -0.008 0.000 1.035 38 L CA -0.791 54.042 54.840 -0.011 0.000 0.806 38 L CB 1.765 43.812 42.059 -0.020 0.000 1.214 38 L HN 0.338 nan 8.230 nan 0.000 0.426 39 V N 2.919 122.848 119.914 0.024 0.000 2.409 39 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 39 V C 0.608 176.711 176.094 0.015 0.000 1.020 39 V CA -0.285 62.043 62.300 0.046 0.000 0.848 39 V CB 1.373 33.230 31.823 0.057 0.000 0.990 39 V HN 0.993 nan 8.190 nan 0.000 0.430 40 A N 5.614 128.443 122.820 0.016 0.000 2.739 40 A HA -0.083 4.237 4.320 -0.000 0.000 0.296 40 A C -1.639 175.923 177.584 -0.038 0.000 1.488 40 A CA 0.289 52.322 52.037 -0.007 0.000 0.746 40 A CB -1.778 17.216 19.000 -0.010 0.000 1.047 40 A HN 0.615 nan 8.150 nan 0.000 0.477 41 P HA 0.120 nan 4.420 nan 0.000 0.272 41 P C 1.037 178.256 177.300 -0.135 0.000 1.223 41 P CA -0.349 62.707 63.100 -0.074 0.000 0.784 41 P CB 0.600 32.279 31.700 -0.036 0.000 0.923 42 R N 1.453 121.790 120.500 -0.272 0.000 2.103 42 R HA -0.080 4.260 4.340 -0.000 0.000 0.242 42 R C 0.218 176.197 176.300 -0.536 0.000 1.142 42 R CA 1.447 57.236 56.100 -0.519 0.000 0.960 42 R CB -0.174 29.607 30.300 -0.864 0.000 0.858 42 R HN 0.489 nan 8.270 nan 0.000 0.439 43 F N -1.700 118.240 119.950 -0.017 0.000 2.579 43 F HA 0.345 4.872 4.527 -0.000 0.000 0.324 43 F C -1.419 174.377 175.800 -0.006 0.000 1.058 43 F CA -2.687 55.308 58.000 -0.009 0.000 0.944 43 F CB 1.632 40.627 39.000 -0.007 0.000 1.245 43 F HN -0.158 nan 8.300 nan 0.000 0.477 44 P HA -0.021 nan 4.420 nan 0.000 0.216 44 P C -0.653 176.695 177.300 0.080 0.000 1.153 44 P CA 1.369 64.533 63.100 0.107 0.000 0.844 44 P CB 0.213 31.962 31.700 0.080 0.000 0.787 48 A N 0.807 123.645 122.820 0.031 0.000 2.571 48 A HA 0.521 4.841 4.320 -0.000 0.000 0.274 48 A C 0.597 178.194 177.584 0.022 0.000 1.196 48 A CA -0.305 51.746 52.037 0.023 0.000 0.957 48 A CB 0.187 19.197 19.000 0.017 0.000 1.150 48 A HN 0.361 nan 8.150 nan 0.000 0.539 49 Q N 0.295 120.114 119.800 0.031 0.000 2.373 49 Q HA 0.182 4.522 4.340 -0.000 0.000 0.255 49 Q C -1.743 174.272 176.000 0.026 0.000 0.980 49 Q CA -1.889 53.932 55.803 0.030 0.000 0.882 49 Q CB 0.455 29.223 28.738 0.049 0.000 1.249 49 Q HN 0.081 nan 8.270 nan 0.000 0.438 50 P HA -0.217 nan 4.420 nan 0.000 0.215 50 P C 0.572 177.885 177.300 0.021 0.000 1.157 50 P CA 1.664 64.773 63.100 0.016 0.000 0.874 50 P CB 0.258 31.965 31.700 0.012 0.000 0.790 51 E N -0.551 119.667 120.200 0.029 0.000 2.204 51 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 51 E C 1.954 178.573 176.600 0.032 0.000 0.990 51 E CA 1.194 57.612 56.400 0.031 0.000 0.821 51 E CB -0.602 29.125 29.700 0.044 0.000 0.750 51 E HN 0.221 nan 8.360 nan 0.000 0.477 52 A N 1.269 124.112 122.820 0.038 0.000 1.861 52 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 52 A C 2.491 180.090 177.584 0.025 0.000 1.199 52 A CA 0.618 52.677 52.037 0.036 0.000 0.613 52 A CB -0.610 18.416 19.000 0.043 0.000 0.846 52 A HN 0.121 nan 8.150 nan 0.000 0.446 53 V N 0.206 120.134 119.914 0.023 0.000 2.720 53 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 53 V C 2.811 178.913 176.094 0.013 0.000 1.082 53 V CA 1.756 64.066 62.300 0.017 0.000 1.101 53 V CB -0.912 30.920 31.823 0.015 0.000 0.693 53 V HN 0.602 nan 8.190 nan 0.000 0.479 54 A N -1.100 121.728 122.820 0.013 0.000 2.021 54 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 54 A C 2.003 179.591 177.584 0.007 0.000 1.163 54 A CA 0.799 52.841 52.037 0.009 0.000 0.676 54 A CB -0.187 18.818 19.000 0.009 0.000 0.818 54 A HN 0.483 nan 8.150 nan 0.000 0.453 55 L N -0.573 120.656 121.223 0.009 0.000 2.592 55 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 55 L C 1.387 178.261 176.870 0.006 0.000 1.127 55 L CA 0.213 55.057 54.840 0.006 0.000 0.884 55 L CB 0.182 42.246 42.059 0.008 0.000 1.065 55 L HN 0.360 nan 8.230 nan 0.000 0.457 56 A N -0.124 122.701 122.820 0.008 0.000 3.258 56 A HA 0.143 4.463 4.320 -0.000 0.000 0.275 56 A C 0.729 178.316 177.584 0.005 0.000 1.452 56 A CA -0.146 51.896 52.037 0.008 0.000 1.120 56 A CB -0.303 18.704 19.000 0.012 0.000 1.107 56 A HN 0.188 nan 8.150 nan 0.000 0.651 57 S N 0.895 116.596 115.700 0.002 0.000 2.811 57 S HA 0.293 4.763 4.470 -0.000 0.000 0.325 57 S C 1.501 176.101 174.600 -0.000 0.000 1.224 57 S CA 0.965 59.164 58.200 -0.001 0.000 1.125 57 S CB -0.600 62.598 63.200 -0.004 0.000 0.867 57 S HN 2.106 nan 8.310 nan 0.000 0.512 58 G N 3.399 112.199 108.800 0.000 0.000 2.233 58 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.270 58 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.270 58 G C 0.327 175.229 174.900 0.003 0.000 1.011 58 G CA 0.173 45.273 45.100 -0.000 0.000 0.762 58 G HN 1.771 nan 8.290 nan 0.000 0.511 59 A N -0.574 122.250 122.820 0.006 0.000 2.812 59 A HA 0.693 5.013 4.320 -0.000 0.000 0.294 59 A C 1.542 179.135 177.584 0.015 0.000 1.014 59 A CA 0.239 52.283 52.037 0.012 0.000 1.024 59 A CB 0.097 19.104 19.000 0.012 0.000 1.162 59 A HN 0.385 nan 8.150 nan 0.000 0.511 60 L N -0.188 121.043 121.223 0.013 0.000 2.109 60 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 60 L C 2.456 179.337 176.870 0.017 0.000 1.086 60 L CA 1.505 56.353 54.840 0.014 0.000 0.760 60 L CB -0.376 41.689 42.059 0.011 0.000 0.910 60 L HN 0.670 nan 8.230 nan 0.000 0.437 61 D N 0.198 120.608 120.400 0.018 0.000 2.084 61 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 61 D C 2.107 178.425 176.300 0.030 0.000 0.985 61 D CA 1.161 55.174 54.000 0.022 0.000 0.826 61 D CB -0.778 40.035 40.800 0.021 0.000 0.978 61 D HN 0.150 nan 8.370 nan 0.000 0.456 62 V N 0.853 120.789 119.914 0.036 0.000 2.332 62 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 62 V C 2.686 178.805 176.094 0.042 0.000 1.055 62 V CA 1.414 63.743 62.300 0.048 0.000 1.038 62 V CB -0.677 31.180 31.823 0.055 0.000 0.651 62 V HN 0.138 nan 8.190 nan 0.000 0.450 63 L N 0.323 121.565 121.223 0.032 0.000 2.046 63 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 63 L C 2.336 179.220 176.870 0.025 0.000 1.077 63 L CA 1.975 56.832 54.840 0.028 0.000 0.747 63 L CB -0.719 41.355 42.059 0.023 0.000 0.896 63 L HN 0.396 nan 8.230 nan 0.000 0.432 64 E N -0.973 119.241 120.200 0.023 0.000 2.208 64 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 64 E C 1.914 178.526 176.600 0.020 0.000 0.988 64 E CA 0.621 57.033 56.400 0.020 0.000 0.828 64 E CB -0.018 29.693 29.700 0.018 0.000 0.763 64 E HN 0.444 nan 8.360 nan 0.000 0.478 65 R N 0.656 121.172 120.500 0.027 0.000 2.310 65 R HA 0.226 4.566 4.340 -0.000 0.000 0.202 65 R C 0.214 176.530 176.300 0.027 0.000 0.933 65 R CA -0.136 55.982 56.100 0.030 0.000 1.054 65 R CB 0.439 30.764 30.300 0.041 0.000 0.985 65 R HN -0.037 nan 8.270 nan 0.000 0.489 66 A N 1.595 124.428 122.820 0.021 0.000 2.524 66 A HA 0.415 4.735 4.320 -0.000 0.000 0.250 66 A C 0.294 177.861 177.584 -0.029 0.000 1.078 66 A CA -0.116 51.928 52.037 0.011 0.000 0.761 66 A CB 0.169 19.177 19.000 0.013 0.000 1.012 66 A HN 0.332 nan 8.150 nan 0.000 0.500 67 A N 2.586 125.368 122.820 -0.064 0.000 2.327 67 A HA 0.589 4.909 4.320 -0.000 0.000 0.283 67 A C -0.153 177.244 177.584 -0.310 0.000 1.127 67 A CA -0.356 51.573 52.037 -0.180 0.000 0.810 67 A CB 0.499 19.381 19.000 -0.196 0.000 1.066 67 A HN 1.111 nan 8.150 nan 0.000 0.492 68 V N 4.269 123.977 119.914 -0.343 0.000 2.448 68 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 68 V C -0.568 175.308 176.094 -0.363 0.000 1.025 68 V CA -0.593 61.534 62.300 -0.288 0.000 0.859 68 V CB 1.283 33.044 31.823 -0.103 0.000 0.988 68 V HN 0.962 nan 8.190 nan 0.000 0.431 69 H N 2.080 121.159 119.070 0.015 0.000 2.747 69 H HA 0.433 4.989 4.556 -0.000 0.000 0.371 69 H C -0.028 175.303 175.328 0.005 0.000 1.161 69 H CA -0.933 55.120 56.048 0.010 0.000 1.167 69 H CB 2.224 31.990 29.762 0.006 0.000 1.732 69 H HN 0.524 nan 8.280 nan 0.000 0.544 70 D N 0.745 121.231 120.400 0.144 0.000 2.277 70 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 70 D C 0.694 177.027 176.300 0.055 0.000 0.962 70 D CA 1.136 55.179 54.000 0.072 0.000 0.865 70 D CB 0.510 41.340 40.800 0.049 0.000 0.939 70 D HN 0.605 nan 8.370 nan 0.000 0.510 71 T N -2.488 112.103 114.554 0.063 0.000 2.903 71 T HA 0.324 4.674 4.350 -0.000 0.000 0.299 71 T C 0.605 175.314 174.700 0.016 0.000 1.093 71 T CA -0.834 61.279 62.100 0.021 0.000 1.002 71 T CB 1.970 70.834 68.868 -0.007 0.000 1.127 71 T HN -0.171 nan 8.240 nan 0.000 0.488 72 L N 0.883 122.105 121.223 -0.001 0.000 2.217 72 L HA 0.244 4.584 4.340 -0.000 0.000 0.211 72 L C 2.237 179.081 176.870 -0.044 0.000 1.107 72 L CA 1.677 56.512 54.840 -0.010 0.000 0.783 72 L CB -0.898 41.149 42.059 -0.019 0.000 0.919 72 L HN 0.835 nan 8.230 nan 0.000 0.442 73 E N -0.169 120.000 120.200 -0.052 0.000 2.051 73 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 73 E C 2.059 178.600 176.600 -0.099 0.000 0.991 73 E CA 1.408 57.768 56.400 -0.068 0.000 0.799 73 E CB -0.133 29.534 29.700 -0.055 0.000 0.748 73 E HN 0.517 nan 8.360 nan 0.000 0.449 74 E N 0.380 120.499 120.200 -0.135 0.000 2.058 74 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 74 E C 1.826 178.229 176.600 -0.328 0.000 0.997 74 E CA 1.558 57.801 56.400 -0.263 0.000 0.801 74 E CB -0.334 29.140 29.700 -0.376 0.000 0.746 74 E HN 0.252 nan 8.360 nan 0.000 0.450 75 A N 0.041 122.733 122.820 -0.212 0.000 1.930 75 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 75 A C 2.144 179.701 177.584 -0.044 0.000 1.175 75 A CA 1.175 53.179 52.037 -0.054 0.000 0.627 75 A CB -0.459 18.615 19.000 0.124 0.000 0.815 75 A HN 0.334 nan 8.150 nan 0.000 0.443 76 L N -0.727 120.457 121.223 -0.066 0.000 2.599 76 L HA 0.043 4.383 4.340 -0.000 0.000 0.230 76 L C 2.739 179.578 176.870 -0.052 0.000 1.141 76 L CA 0.326 55.126 54.840 -0.065 0.000 0.877 76 L CB -0.372 41.628 42.059 -0.099 0.000 1.009 76 L HN 0.430 nan 8.230 nan 0.000 0.447 77 A N 1.547 124.328 122.820 -0.066 0.000 1.892 77 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 77 A C -0.190 177.382 177.584 -0.020 0.000 1.188 77 A CA 1.700 53.708 52.037 -0.048 0.000 0.631 77 A CB -1.682 17.277 19.000 -0.070 0.000 0.822 77 A HN 0.327 nan 8.150 nan 0.000 0.447 78 P HA 0.225 nan 4.420 nan 0.000 0.257 78 P C -0.560 176.750 177.300 0.016 0.000 1.281 78 P CA 0.128 63.231 63.100 0.006 0.000 0.826 78 P CB 0.283 31.991 31.700 0.013 0.000 1.237 79 V N 0.987 120.908 119.914 0.012 0.000 2.407 79 V HA 0.123 4.243 4.120 -0.000 0.000 0.278 79 V C 1.587 177.715 176.094 0.056 0.000 1.037 79 V CA 0.243 62.552 62.300 0.015 0.000 0.900 79 V CB 1.124 32.935 31.823 -0.019 0.000 0.983 79 V HN 0.146 nan 8.190 nan 0.000 0.459 80 T N 1.889 116.458 114.554 0.025 0.000 3.037 80 T HA 0.269 4.619 4.350 -0.000 0.000 0.252 80 T C 0.097 174.641 174.700 -0.259 0.000 1.073 80 T CA 0.153 62.238 62.100 -0.024 0.000 1.091 80 T CB 0.184 69.137 68.868 0.142 0.000 0.935 80 T HN 0.289 nan 8.240 nan 0.000 0.488 81 L N 1.457 122.508 121.223 -0.287 0.000 2.491 81 L HA 0.792 5.132 4.340 -0.000 0.000 0.267 81 L C -1.383 175.314 176.870 -0.288 0.000 0.971 81 L CA -0.971 53.632 54.840 -0.395 0.000 0.857 81 L CB 1.502 43.081 42.059 -0.801 0.000 1.226 81 L HN 0.231 nan 8.230 nan 0.000 0.408 82 A N 4.623 127.295 122.820 -0.247 0.000 2.330 82 A HA 0.811 5.131 4.320 -0.000 0.000 0.313 82 A C -1.476 175.821 177.584 -0.477 0.000 1.124 82 A CA -0.293 51.557 52.037 -0.311 0.000 0.774 82 A CB 0.533 19.363 19.000 -0.282 0.000 1.198 82 A HN 0.513 nan 8.150 nan 0.000 0.465 83 F N 1.747 121.643 119.950 -0.088 0.000 2.427 83 F HA 0.576 5.103 4.527 -0.000 0.000 0.346 83 F C 0.883 176.649 175.800 -0.057 0.000 1.120 83 F CA -0.418 57.545 58.000 -0.062 0.000 1.033 83 F CB 2.042 41.009 39.000 -0.056 0.000 1.126 83 F HN 0.669 nan 8.300 nan 0.000 0.462 84 A N 5.294 128.182 122.820 0.112 0.000 2.396 84 A HA 0.443 4.763 4.320 -0.000 0.000 0.279 84 A C -0.339 177.312 177.584 0.111 0.000 1.165 84 A CA -0.445 51.637 52.037 0.075 0.000 0.824 84 A CB -0.147 18.871 19.000 0.030 0.000 1.100 84 A HN 0.796 nan 8.150 nan 0.000 0.516 85 L N 3.191 124.471 121.223 0.095 0.000 2.283 85 L HA 0.241 4.581 4.340 -0.000 0.000 0.287 85 L C 0.764 177.682 176.870 0.080 0.000 1.073 85 L CA -0.018 54.875 54.840 0.088 0.000 0.822 85 L CB 1.098 43.204 42.059 0.078 0.000 1.186 85 L HN 0.752 nan 8.230 nan 0.000 0.436 86 T N 1.477 116.088 114.554 0.096 0.000 2.795 86 T HA 0.284 4.634 4.350 -0.000 0.000 0.282 86 T C 1.005 175.764 174.700 0.098 0.000 0.980 86 T CA -0.479 61.673 62.100 0.087 0.000 1.012 86 T CB 1.097 70.012 68.868 0.078 0.000 0.936 86 T HN 0.694 nan 8.240 nan 0.000 0.457 87 T N 4.199 118.799 114.554 0.076 0.000 2.953 87 T HA 0.103 4.453 4.350 -0.000 0.000 0.247 87 T C 0.868 175.617 174.700 0.081 0.000 1.029 87 T CA 0.345 62.489 62.100 0.073 0.000 1.144 87 T CB -0.060 68.843 68.868 0.058 0.000 0.870 87 T HN 0.747 nan 8.240 nan 0.000 0.446 88 R N 2.523 123.064 120.500 0.069 0.000 2.308 88 R HA 0.525 4.865 4.340 -0.000 0.000 0.305 88 R C -0.518 175.817 176.300 0.057 0.000 1.053 88 R CA -0.720 55.417 56.100 0.062 0.000 0.957 88 R CB 0.257 30.585 30.300 0.047 0.000 1.022 88 R HN -0.019 nan 8.270 nan 0.000 0.461 89 V N 3.061 123.011 119.914 0.059 0.000 2.814 89 V HA 0.013 4.133 4.120 -0.000 0.000 0.307 89 V C 0.786 176.891 176.094 0.018 0.000 1.089 89 V CA -0.021 62.305 62.300 0.043 0.000 1.212 89 V CB -0.666 31.183 31.823 0.044 0.000 0.912 89 V HN 0.968 nan 8.190 nan 0.000 0.497 90 R N 1.562 122.059 120.500 -0.004 0.000 2.892 90 R HA 0.644 4.984 4.340 -0.000 0.000 0.265 90 R C -0.833 175.457 176.300 -0.017 0.000 1.025 90 R CA -0.984 55.110 56.100 -0.010 0.000 0.982 90 R CB 1.356 31.645 30.300 -0.018 0.000 1.185 90 R HN 0.547 nan 8.270 nan 0.000 0.484 91 D N 0.877 121.269 120.400 -0.013 0.000 2.360 91 D HA 0.113 4.753 4.640 -0.000 0.000 0.242 91 D C 0.483 176.772 176.300 -0.020 0.000 1.184 91 D CA -0.120 53.873 54.000 -0.012 0.000 0.930 91 D CB 0.473 41.268 40.800 -0.008 0.000 1.161 91 D HN 0.610 nan 8.370 nan 0.000 0.447 92 L N -0.517 120.696 121.223 -0.017 0.000 3.851 92 L HA -0.197 4.143 4.340 -0.000 0.000 0.438 92 L C 0.909 177.760 176.870 -0.032 0.000 1.171 92 L CA 0.632 55.461 54.840 -0.019 0.000 0.895 92 L CB -2.302 39.748 42.059 -0.015 0.000 1.800 92 L HN 0.317 nan 8.230 nan 0.000 0.960 93 G N -0.306 108.467 108.800 -0.045 0.000 2.531 93 G HA2 0.784 4.744 3.960 -0.000 0.000 0.281 93 G HA3 0.784 4.744 3.960 -0.000 0.000 0.281 93 G C -1.675 173.177 174.900 -0.080 0.000 1.382 93 G CA -0.248 44.801 45.100 -0.084 0.000 1.045 93 G HN 0.284 nan 8.290 nan 0.000 0.533 94 P HA 0.507 nan 4.420 nan 0.000 0.307 94 P C -2.810 174.330 177.300 -0.267 0.000 1.307 94 P CA -1.538 61.373 63.100 -0.315 0.000 0.814 94 P CB 0.635 31.989 31.700 -0.578 0.000 1.311 95 P HA 0.116 nan 4.420 nan 0.000 0.268 95 P C -1.807 175.475 177.300 -0.030 0.000 1.208 95 P CA -0.705 62.318 63.100 -0.129 0.000 0.777 95 P CB -0.852 30.806 31.700 -0.070 0.000 0.875 96 P HA -0.210 nan 4.420 nan 0.000 0.222 96 P C 0.315 177.658 177.300 0.073 0.000 1.159 96 P CA 1.609 64.733 63.100 0.041 0.000 0.920 96 P CB -0.106 31.626 31.700 0.053 0.000 0.793 97 C N -2.601 116.766 119.300 0.112 0.000 2.889 97 C HA 0.738 5.198 4.460 -0.000 0.000 0.307 97 C C -0.609 174.476 174.990 0.159 0.000 1.251 97 C CA -1.074 58.016 59.018 0.119 0.000 1.593 97 C CB 1.467 29.266 27.740 0.100 0.000 2.104 97 C HN 0.192 nan 8.230 nan 0.000 0.476 98 D N 0.804 121.258 120.400 0.090 0.000 2.437 98 D HA 0.334 4.974 4.640 -0.000 0.000 0.259 98 D C 0.679 176.923 176.300 -0.094 0.000 1.118 98 D CA -0.937 53.062 54.000 -0.002 0.000 1.017 98 D CB 0.631 41.383 40.800 -0.080 0.000 1.120 98 D HN 0.483 nan 8.370 nan 0.000 0.541 99 I N -0.416 120.072 120.570 -0.137 0.000 2.423 99 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 99 I C 2.113 178.137 176.117 -0.155 0.000 1.151 99 I CA 1.386 62.591 61.300 -0.158 0.000 1.421 99 I CB -0.273 37.661 38.000 -0.109 0.000 1.079 99 I HN 0.493 nan 8.210 nan 0.000 0.431 100 R N 0.800 121.236 120.500 -0.106 0.000 2.062 100 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 100 R C 2.063 178.313 176.300 -0.083 0.000 1.125 100 R CA 1.704 57.756 56.100 -0.080 0.000 0.966 100 R CB -0.443 29.831 30.300 -0.043 0.000 0.861 100 R HN 0.447 nan 8.270 nan 0.000 0.433 101 E N 0.135 120.293 120.200 -0.071 0.000 2.077 101 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 101 E C 1.989 178.526 176.600 -0.105 0.000 0.989 101 E CA 1.238 57.608 56.400 -0.050 0.000 0.800 101 E CB -0.225 29.470 29.700 -0.009 0.000 0.746 101 E HN 0.489 nan 8.360 nan 0.000 0.452 102 A N 1.774 124.450 122.820 -0.241 0.000 1.883 102 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 102 A C 2.468 179.777 177.584 -0.459 0.000 1.186 102 A CA 1.884 53.567 52.037 -0.589 0.000 0.624 102 A CB -0.859 17.557 19.000 -0.973 0.000 0.822 102 A HN 0.302 nan 8.150 nan 0.000 0.444 103 A N -0.633 122.004 122.820 -0.306 0.000 1.948 103 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 103 A C 2.405 179.928 177.584 -0.101 0.000 1.177 103 A CA 2.169 54.093 52.037 -0.188 0.000 0.636 103 A CB -1.393 17.522 19.000 -0.142 0.000 0.815 103 A HN 0.789 nan 8.150 nan 0.000 0.449 104 G N -0.492 108.266 108.800 -0.071 0.000 2.402 104 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 104 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 104 G C 1.549 176.457 174.900 0.015 0.000 1.162 104 G CA 0.880 45.966 45.100 -0.023 0.000 0.777 104 G HN 0.428 nan 8.290 nan 0.000 0.539 105 L N 0.747 121.996 121.223 0.043 0.000 2.042 105 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 105 L C 3.412 180.376 176.870 0.157 0.000 1.076 105 L CA 1.103 56.023 54.840 0.134 0.000 0.749 105 L CB -0.349 41.876 42.059 0.276 0.000 0.893 105 L HN 0.315 nan 8.230 nan 0.000 0.432 106 A N 0.219 123.112 122.820 0.121 0.000 1.902 106 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 106 A C 2.318 179.948 177.584 0.075 0.000 1.181 106 A CA 2.003 54.108 52.037 0.113 0.000 0.623 106 A CB -0.489 18.526 19.000 0.025 0.000 0.818 106 A HN 0.356 nan 8.150 nan 0.000 0.443 107 R N 0.030 120.543 120.500 0.022 0.000 2.075 107 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 107 R C 2.153 178.462 176.300 0.016 0.000 1.126 107 R CA 1.860 57.956 56.100 -0.006 0.000 0.963 107 R CB -0.540 29.737 30.300 -0.037 0.000 0.858 107 R HN 0.534 nan 8.270 nan 0.000 0.435 108 R N -1.253 119.271 120.500 0.039 0.000 2.073 108 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 108 R C 2.384 178.711 176.300 0.046 0.000 1.134 108 R CA 1.845 57.966 56.100 0.035 0.000 0.952 108 R CB -0.713 29.614 30.300 0.044 0.000 0.850 108 R HN 0.432 nan 8.270 nan 0.000 0.433 109 H N 0.755 119.824 119.070 -0.002 0.000 2.319 109 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 109 H C 1.861 177.178 175.328 -0.018 0.000 1.092 109 H CA 1.790 57.831 56.048 -0.011 0.000 1.302 109 H CB -0.100 29.659 29.762 -0.005 0.000 1.373 109 H HN 0.061 nan 8.280 nan 0.000 0.497 110 L N -0.154 121.106 121.223 0.061 0.000 2.141 110 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 110 L C 1.931 178.771 176.870 -0.050 0.000 1.094 110 L CA 1.026 55.864 54.840 -0.004 0.000 0.763 110 L CB -0.280 41.795 42.059 0.025 0.000 0.908 110 L HN 0.354 nan 8.230 nan 0.000 0.437 111 D N 0.076 120.451 120.400 -0.042 0.000 2.117 111 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 111 D C 1.803 178.063 176.300 -0.066 0.000 0.982 111 D CA 1.179 55.152 54.000 -0.044 0.000 0.828 111 D CB -0.058 40.723 40.800 -0.032 0.000 0.967 111 D HN 0.305 nan 8.370 nan 0.000 0.464 112 D N 0.223 120.566 120.400 -0.096 0.000 2.091 112 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 112 D C 0.900 177.114 176.300 -0.144 0.000 0.980 112 D CA 0.909 54.842 54.000 -0.112 0.000 0.831 112 D CB -0.311 40.421 40.800 -0.114 0.000 0.987 112 D HN 0.251 nan 8.370 nan 0.000 0.460 113 T N -0.871 113.540 114.554 -0.238 0.000 2.817 113 T HA 0.275 4.625 4.350 -0.000 0.000 0.293 113 T C 0.898 175.515 174.700 -0.138 0.000 0.964 113 T CA -0.572 61.394 62.100 -0.224 0.000 1.085 113 T CB 2.450 71.088 68.868 -0.384 0.000 0.921 113 T HN -0.117 nan 8.240 nan 0.000 0.502 114 E N 2.134 122.282 120.200 -0.086 0.000 2.153 114 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 114 E C 1.765 178.343 176.600 -0.036 0.000 0.988 114 E CA 1.145 57.515 56.400 -0.050 0.000 0.811 114 E CB -0.085 29.594 29.700 -0.035 0.000 0.746 114 E HN 0.887 nan 8.360 nan 0.000 0.466 115 A N 0.142 122.938 122.820 -0.040 0.000 2.571 115 A HA 0.372 4.692 4.320 -0.000 0.000 0.274 115 A C 0.831 178.418 177.584 0.005 0.000 1.196 115 A CA 0.158 52.189 52.037 -0.011 0.000 0.957 115 A CB 0.368 19.367 19.000 -0.003 0.000 1.150 115 A HN 0.213 nan 8.150 nan 0.000 0.539 116 G N -0.315 108.470 108.800 -0.025 0.000 2.464 116 G HA2 0.368 4.328 3.960 -0.000 0.000 0.231 116 G HA3 0.368 4.328 3.960 -0.000 0.000 0.231 116 G C -0.365 174.622 174.900 0.145 0.000 1.267 116 G CA 0.419 45.569 45.100 0.083 0.000 0.863 116 G HN 0.476 nan 8.290 nan 0.000 0.559 117 V N 2.443 122.461 119.914 0.174 0.000 2.577 117 V HA 0.307 4.427 4.120 -0.000 0.000 0.303 117 V C -0.022 176.078 176.094 0.010 0.000 1.042 117 V CA -0.675 61.671 62.300 0.077 0.000 0.872 117 V CB 1.953 33.802 31.823 0.043 0.000 0.998 117 V HN 0.606 nan 8.190 nan 0.000 0.423 118 V N 4.187 124.090 119.914 -0.020 0.000 2.481 118 V HA 0.840 4.960 4.120 -0.000 0.000 0.286 118 V C 0.431 176.443 176.094 -0.136 0.000 1.042 118 V CA -0.202 62.048 62.300 -0.082 0.000 0.928 118 V CB 1.639 33.436 31.823 -0.043 0.000 0.986 118 V HN 1.004 nan 8.190 nan 0.000 0.462 119 A N 5.973 128.717 122.820 -0.125 0.000 2.374 119 A HA 0.867 5.187 4.320 -0.000 0.000 0.317 119 A C -0.953 176.564 177.584 -0.112 0.000 1.094 119 A CA -0.605 51.331 52.037 -0.168 0.000 0.765 119 A CB 1.196 20.128 19.000 -0.113 0.000 1.268 119 A HN 0.605 nan 8.150 nan 0.000 0.438 120 I N 2.608 123.036 120.570 -0.237 0.000 2.362 120 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 120 I C -0.644 175.464 176.117 -0.015 0.000 0.994 120 I CA -0.473 60.770 61.300 -0.094 0.000 1.158 120 I CB 1.269 39.155 38.000 -0.191 0.000 1.315 120 I HN 0.283 nan 8.210 nan 0.000 0.451 121 V N 7.711 127.646 119.914 0.036 0.000 2.384 121 V HA 0.505 4.625 4.120 -0.000 0.000 0.287 121 V C -0.046 176.083 176.094 0.058 0.000 1.020 121 V CA -0.537 61.785 62.300 0.037 0.000 0.850 121 V CB 2.442 34.269 31.823 0.005 0.000 0.987 121 V HN 0.494 nan 8.190 nan 0.000 0.436 122 L N 3.343 124.606 121.223 0.066 0.000 2.386 122 L HA 0.771 5.111 4.340 -0.000 0.000 0.271 122 L C 0.912 177.809 176.870 0.045 0.000 0.993 122 L CA -0.220 54.657 54.840 0.062 0.000 0.819 122 L CB 2.280 44.387 42.059 0.079 0.000 1.294 122 L HN 0.774 nan 8.230 nan 0.000 0.414 123 G N 1.088 109.910 108.800 0.036 0.000 3.086 123 G HA2 0.466 4.426 3.960 -0.000 0.000 0.159 123 G HA3 0.466 4.426 3.960 -0.000 0.000 0.159 123 G C -0.277 174.637 174.900 0.022 0.000 1.654 123 G CA 0.208 45.322 45.100 0.023 0.000 1.078 123 G HN 0.518 nan 8.290 nan 0.000 0.558 124 T N -2.203 112.360 114.554 0.015 0.000 2.930 124 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 124 T C 0.664 175.382 174.700 0.030 0.000 1.052 124 T CA -0.250 61.860 62.100 0.017 0.000 1.017 124 T CB 2.342 71.204 68.868 -0.010 0.000 1.137 124 T HN 0.452 nan 8.240 nan 0.000 0.511 125 E N 0.022 120.250 120.200 0.047 0.000 2.338 125 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 125 E C 1.991 178.618 176.600 0.045 0.000 1.007 125 E CA 0.754 57.187 56.400 0.055 0.000 0.849 125 E CB -0.039 29.708 29.700 0.078 0.000 0.774 125 E HN 0.552 nan 8.360 nan 0.000 0.506 126 R N 0.081 120.599 120.500 0.030 0.000 2.113 126 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 126 R C 1.579 177.891 176.300 0.020 0.000 1.129 126 R CA 2.590 58.702 56.100 0.020 0.000 0.915 126 R CB -0.459 29.841 30.300 0.001 0.000 0.837 126 R HN 0.233 nan 8.270 nan 0.000 0.430 127 A N -3.431 119.399 122.820 0.016 0.000 2.377 127 A HA 0.531 4.851 4.320 -0.000 0.000 0.174 127 A C 0.661 178.257 177.584 0.019 0.000 1.663 127 A CA 0.555 52.602 52.037 0.017 0.000 1.219 127 A CB 0.594 19.600 19.000 0.009 0.000 1.499 127 A HN 0.716 nan 8.150 nan 0.000 0.481 128 G N -0.794 108.017 108.800 0.018 0.000 2.297 128 G HA2 0.121 4.081 3.960 -0.000 0.000 0.209 128 G HA3 0.121 4.081 3.960 -0.000 0.000 0.209 128 G C -0.808 174.100 174.900 0.012 0.000 1.267 128 G CA -0.421 44.691 45.100 0.020 0.000 1.127 128 G HN 0.641 nan 8.290 nan 0.000 0.498 129 L N 1.240 122.471 121.223 0.013 0.000 2.399 129 L HA 0.617 4.957 4.340 -0.000 0.000 0.265 129 L C 1.493 178.363 176.870 0.000 0.000 1.089 129 L CA -0.181 54.663 54.840 0.006 0.000 0.802 129 L CB 1.558 43.621 42.059 0.007 0.000 1.180 129 L HN 0.950 nan 8.230 nan 0.000 0.454 130 T N -2.687 111.864 114.554 -0.006 0.000 2.913 130 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 130 T C 0.927 175.620 174.700 -0.011 0.000 1.008 130 T CA -0.799 61.296 62.100 -0.008 0.000 1.067 130 T CB 0.892 69.753 68.868 -0.011 0.000 0.996 130 T HN 0.481 nan 8.240 nan 0.000 0.513 131 N N 1.644 120.338 118.700 -0.010 0.000 2.096 131 N HA -0.183 4.557 4.740 -0.000 0.000 0.195 131 N C 2.142 177.641 175.510 -0.018 0.000 1.017 131 N CA 1.873 54.916 53.050 -0.013 0.000 0.870 131 N CB -0.985 37.495 38.487 -0.011 0.000 1.024 131 N HN 0.875 nan 8.380 nan 0.000 0.434 132 A N 0.653 123.462 122.820 -0.018 0.000 1.902 132 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 132 A C 2.180 179.746 177.584 -0.030 0.000 1.181 132 A CA 1.415 53.438 52.037 -0.023 0.000 0.623 132 A CB -0.517 18.471 19.000 -0.020 0.000 0.818 132 A HN 0.360 nan 8.150 nan 0.000 0.443 133 Q N -0.573 119.211 119.800 -0.027 0.000 2.049 133 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 133 Q C 1.990 177.965 176.000 -0.042 0.000 0.971 133 Q CA 1.339 57.122 55.803 -0.033 0.000 0.833 133 Q CB -0.281 28.444 28.738 -0.022 0.000 0.896 133 Q HN 0.726 nan 8.270 nan 0.000 0.434 134 I N 0.878 121.430 120.570 -0.031 0.000 2.399 134 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 134 I C 1.579 177.667 176.117 -0.050 0.000 1.146 134 I CA 1.271 62.552 61.300 -0.032 0.000 1.412 134 I CB -0.217 37.774 38.000 -0.015 0.000 1.076 134 I HN 0.260 nan 8.210 nan 0.000 0.432 135 E N 0.532 120.702 120.200 -0.050 0.000 2.318 135 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 135 E C 2.175 178.724 176.600 -0.084 0.000 0.998 135 E CA 0.332 56.699 56.400 -0.056 0.000 0.859 135 E CB 0.110 29.787 29.700 -0.038 0.000 0.812 135 E HN 0.457 nan 8.360 nan 0.000 0.492 136 L N 0.594 121.759 121.223 -0.097 0.000 2.353 136 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 136 L C 0.705 177.421 176.870 -0.256 0.000 1.133 136 L CA 0.002 54.758 54.840 -0.140 0.000 0.798 136 L CB -0.362 41.629 42.059 -0.113 0.000 0.922 136 L HN 0.168 nan 8.230 nan 0.000 0.445 137 C N -0.997 118.165 119.300 -0.231 0.000 2.405 137 C HA 0.153 4.613 4.460 -0.000 0.000 0.365 137 C C 1.816 176.613 174.990 -0.322 0.000 1.233 137 C CA -0.600 58.218 59.018 -0.333 0.000 2.230 137 C CB 0.729 28.355 27.740 -0.190 0.000 2.443 137 C HN 0.397 nan 8.230 nan 0.000 0.556 138 H N -0.034 118.919 119.070 -0.196 0.000 2.428 138 H HA 0.069 4.625 4.556 -0.000 0.000 0.296 138 H C 0.605 175.811 175.328 -0.204 0.000 1.062 138 H CA 0.868 56.788 56.048 -0.214 0.000 1.350 138 H CB 0.255 29.843 29.762 -0.290 0.000 1.403 138 H HN 0.340 nan 8.280 nan 0.000 0.533 139 R N 0.527 120.931 120.500 -0.159 0.000 2.651 139 R HA 0.281 4.621 4.340 -0.000 0.000 0.278 139 R C -1.300 175.045 176.300 0.076 0.000 1.010 139 R CA -1.065 55.011 56.100 -0.040 0.000 0.896 139 R CB 2.177 32.465 30.300 -0.020 0.000 1.211 139 R HN 0.072 nan 8.270 nan 0.000 0.456 140 I N 2.246 122.877 120.570 0.102 0.000 2.396 140 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 140 I C -0.236 175.990 176.117 0.181 0.000 0.999 140 I CA -0.137 61.233 61.300 0.116 0.000 1.310 140 I CB 0.749 38.783 38.000 0.057 0.000 1.404 140 I HN 0.736 nan 8.210 nan 0.000 0.496 141 C N 6.198 125.610 119.300 0.186 0.000 3.173 141 C HA 0.903 5.363 4.460 -0.000 0.000 0.310 141 C C -0.851 174.252 174.990 0.188 0.000 1.306 141 C CA -0.371 58.751 59.018 0.174 0.000 1.426 141 C CB 0.907 28.707 27.740 0.100 0.000 1.800 141 C HN 1.103 nan 8.230 nan 0.000 0.470 142 H N 0.420 119.496 119.070 0.011 0.000 2.928 142 H HA 0.802 5.358 4.556 -0.000 0.000 0.371 142 H C -1.344 173.986 175.328 0.003 0.000 1.186 142 H CA -1.222 54.834 56.048 0.012 0.000 1.134 142 H CB 1.288 31.062 29.762 0.019 0.000 1.824 142 H HN 0.744 nan 8.280 nan 0.000 0.554 143 I N 3.099 123.548 120.570 -0.202 0.000 2.304 143 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 143 I C -2.133 173.779 176.117 -0.342 0.000 1.018 143 I CA -2.218 58.921 61.300 -0.269 0.000 1.260 143 I CB 1.550 39.496 38.000 -0.091 0.000 1.390 143 I HN 0.485 nan 8.210 nan 0.000 0.475 144 P HA 0.170 nan 4.420 nan 0.000 0.263 144 P C -0.190 177.074 177.300 -0.060 0.000 1.601 144 P CA -0.010 62.967 63.100 -0.204 0.000 1.161 144 P CB 0.444 32.053 31.700 -0.152 0.000 1.730 145 A N 3.943 126.758 122.820 -0.009 0.000 2.259 145 A HA 0.238 4.558 4.320 -0.000 0.000 0.278 145 A C 0.684 178.286 177.584 0.031 0.000 1.107 145 A CA -0.586 51.453 52.037 0.003 0.000 0.828 145 A CB -0.011 18.997 19.000 0.013 0.000 1.111 145 A HN 0.447 nan 8.150 nan 0.000 0.498 146 N N 1.008 119.726 118.700 0.029 0.000 2.429 146 N HA 0.043 4.783 4.740 -0.000 0.000 0.271 146 N C -1.479 174.083 175.510 0.088 0.000 1.272 146 N CA -1.551 51.533 53.050 0.057 0.000 0.921 146 N CB 0.699 39.227 38.487 0.067 0.000 1.128 146 N HN 0.253 nan 8.380 nan 0.000 0.481 147 P HA -0.130 nan 4.420 nan 0.000 0.225 147 P C 0.534 177.878 177.300 0.073 0.000 1.148 147 P CA 0.989 64.132 63.100 0.072 0.000 0.779 147 P CB 0.500 32.233 31.700 0.055 0.000 0.780 148 Q N -2.136 117.712 119.800 0.080 0.000 2.444 148 Q HA 0.005 4.345 4.340 -0.000 0.000 0.206 148 Q C -0.060 175.997 176.000 0.094 0.000 0.948 148 Q CA 0.454 56.295 55.803 0.063 0.000 0.946 148 Q CB -0.033 28.733 28.738 0.048 0.000 1.027 148 Q HN 0.334 nan 8.270 nan 0.000 0.513 149 Y N 0.063 120.370 120.300 0.010 0.000 2.640 149 Y HA 0.146 4.696 4.550 -0.000 0.000 0.295 149 Y C 0.473 176.381 175.900 0.012 0.000 1.023 149 Y CA -0.997 57.109 58.100 0.009 0.000 1.163 149 Y CB 0.034 38.497 38.460 0.004 0.000 1.145 149 Y HN -0.064 nan 8.280 nan 0.000 0.609 150 S N -1.753 114.101 115.700 0.256 0.000 2.496 150 S HA 0.085 4.555 4.470 -0.000 0.000 0.224 150 S C 0.872 175.554 174.600 0.137 0.000 0.996 150 S CA 0.143 58.435 58.200 0.154 0.000 0.927 150 S CB 0.156 63.421 63.200 0.108 0.000 0.774 150 S HN 0.298 nan 8.310 nan 0.000 0.524 151 S N 2.127 117.944 115.700 0.195 0.000 2.439 151 S HA 0.486 4.956 4.470 -0.000 0.000 0.282 151 S C -0.280 174.376 174.600 0.094 0.000 1.170 151 S CA -0.593 57.690 58.200 0.138 0.000 1.054 151 S CB 0.066 63.352 63.200 0.144 0.000 0.956 151 S HN 0.343 nan 8.310 nan 0.000 0.490 152 L N 4.775 126.025 121.223 0.046 0.000 2.307 152 L HA 0.424 4.764 4.340 -0.000 0.000 0.282 152 L C 0.329 177.212 176.870 0.022 0.000 1.051 152 L CA -1.218 53.626 54.840 0.006 0.000 0.804 152 L CB 0.710 42.767 42.059 -0.004 0.000 1.197 152 L HN 0.589 nan 8.230 nan 0.000 0.431 153 N N 2.065 120.771 118.700 0.010 0.000 2.454 153 N HA -0.025 4.715 4.740 -0.000 0.000 0.254 153 N C 0.981 176.502 175.510 0.019 0.000 1.228 153 N CA -0.323 52.738 53.050 0.019 0.000 0.900 153 N CB 0.855 39.346 38.487 0.006 0.000 1.089 153 N HN 0.513 nan 8.380 nan 0.000 0.449 154 V N -1.355 118.579 119.914 0.032 0.000 2.490 154 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 154 V C 2.187 178.293 176.094 0.020 0.000 1.061 154 V CA 1.779 64.100 62.300 0.034 0.000 1.064 154 V CB -1.518 30.332 31.823 0.045 0.000 0.670 154 V HN 0.732 nan 8.190 nan 0.000 0.461 155 A N 0.460 123.287 122.820 0.012 0.000 1.892 155 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 155 A C 2.404 179.982 177.584 -0.010 0.000 1.188 155 A CA 2.639 54.674 52.037 -0.003 0.000 0.631 155 A CB -0.765 18.231 19.000 -0.006 0.000 0.822 155 A HN 0.754 nan 8.150 nan 0.000 0.447 156 Q N -0.671 119.123 119.800 -0.011 0.000 2.079 156 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 156 Q C 2.153 178.151 176.000 -0.003 0.000 0.974 156 Q CA 1.571 57.364 55.803 -0.018 0.000 0.840 156 Q CB -0.404 28.313 28.738 -0.035 0.000 0.898 156 Q HN 0.556 nan 8.270 nan 0.000 0.430 157 A N 1.335 124.159 122.820 0.007 0.000 1.892 157 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 157 A C 2.115 179.722 177.584 0.038 0.000 1.188 157 A CA 1.432 53.483 52.037 0.024 0.000 0.631 157 A CB -0.831 18.189 19.000 0.033 0.000 0.822 157 A HN 0.493 nan 8.150 nan 0.000 0.447 158 L N -1.087 120.149 121.223 0.022 0.000 2.005 158 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 158 L C 2.985 179.839 176.870 -0.027 0.000 1.072 158 L CA 1.930 56.763 54.840 -0.011 0.000 0.744 158 L CB -0.586 41.428 42.059 -0.075 0.000 0.895 158 L HN 0.612 nan 8.230 nan 0.000 0.433 159 Q N -0.090 119.704 119.800 -0.009 0.000 2.096 159 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 159 Q C 2.319 178.395 176.000 0.127 0.000 0.982 159 Q CA 1.685 57.509 55.803 0.035 0.000 0.850 159 Q CB -0.053 28.696 28.738 0.018 0.000 0.901 159 Q HN 0.314 nan 8.270 nan 0.000 0.422 160 L N 0.643 121.929 121.223 0.104 0.000 1.989 160 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 160 L C 2.368 179.361 176.870 0.205 0.000 1.071 160 L CA 2.298 57.236 54.840 0.164 0.000 0.749 160 L CB -1.091 41.017 42.059 0.082 0.000 0.890 160 L HN 0.272 nan 8.230 nan 0.000 0.431 161 A N -0.979 121.923 122.820 0.135 0.000 1.908 161 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 161 A C 2.396 180.098 177.584 0.196 0.000 1.181 161 A CA 2.041 54.158 52.037 0.135 0.000 0.627 161 A CB -1.084 18.017 19.000 0.168 0.000 0.818 161 A HN 0.524 nan 8.150 nan 0.000 0.445 162 A N -1.264 121.684 122.820 0.214 0.000 1.968 162 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 162 A C 2.067 179.916 177.584 0.442 0.000 1.169 162 A CA 1.204 53.422 52.037 0.301 0.000 0.638 162 A CB -0.816 18.241 19.000 0.096 0.000 0.812 162 A HN 0.916 nan 8.150 nan 0.000 0.446 163 W N 1.088 122.505 121.300 0.195 0.000 2.379 163 W HA -0.136 4.524 4.660 -0.000 0.000 0.307 163 W C 1.452 178.087 176.519 0.192 0.000 1.200 163 W CA 1.765 59.218 57.345 0.178 0.000 1.297 163 W CB -0.237 29.272 29.460 0.081 0.000 1.140 163 W HN 0.373 nan 8.180 nan 0.000 0.507 164 E N 1.135 121.164 120.200 -0.285 0.000 2.110 164 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 164 E C 2.312 178.786 176.600 -0.210 0.000 0.988 164 E CA 1.485 57.649 56.400 -0.394 0.000 0.804 164 E CB -0.695 28.927 29.700 -0.131 0.000 0.745 164 E HN 0.441 nan 8.360 nan 0.000 0.458 165 L N 0.348 121.556 121.223 -0.026 0.000 2.005 165 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 165 L C 2.843 179.802 176.870 0.149 0.000 1.072 165 L CA 1.188 56.064 54.840 0.060 0.000 0.744 165 L CB -0.412 41.684 42.059 0.062 0.000 0.895 165 L HN 0.045 nan 8.230 nan 0.000 0.433 166 R N -0.737 119.958 120.500 0.325 0.000 2.113 166 R HA -0.287 4.053 4.340 -0.000 0.000 0.244 166 R C 2.444 178.749 176.300 0.008 0.000 1.142 166 R CA 2.178 58.422 56.100 0.240 0.000 0.953 166 R CB -0.545 29.950 30.300 0.325 0.000 0.860 166 R HN 0.296 nan 8.270 nan 0.000 0.438 167 Y N 0.188 120.250 120.300 -0.397 0.000 2.263 167 Y HA -0.016 4.534 4.550 -0.000 0.000 0.292 167 Y C 2.110 177.867 175.900 -0.239 0.000 1.130 167 Y CA 1.399 59.237 58.100 -0.437 0.000 1.179 167 Y CB -0.236 37.704 38.460 -0.866 0.000 0.998 167 Y HN 0.237 nan 8.280 nan 0.000 0.532 168 A N -0.426 122.324 122.820 -0.116 0.000 2.067 168 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 168 A C 1.991 179.483 177.584 -0.153 0.000 1.158 168 A CA 1.346 53.313 52.037 -0.117 0.000 0.661 168 A CB -0.763 18.191 19.000 -0.077 0.000 0.801 168 A HN 0.525 nan 8.150 nan 0.000 0.452 169 L N -0.834 120.286 121.223 -0.172 0.000 2.529 169 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 169 L C 0.753 177.543 176.870 -0.134 0.000 1.113 169 L CA -0.171 54.536 54.840 -0.221 0.000 0.861 169 L CB -0.242 41.515 42.059 -0.504 0.000 1.012 169 L HN 0.292 nan 8.230 nan 0.000 0.461 170 L N 0.000 121.163 121.223 -0.099 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 170 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502