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 1dyo_1_B DATA FIRST_RESID 5 DATA SEQUENCE PDAGYYYHDT FEGSVGQWTA RGPAEVLLSG RTAYKGSESL LVRNRTAAWN DATA SEQUENCE GAQRALNPRT FVPGNTYCFS VVASFIEGAS STTFCXKLQY VDGSGTQRYD DATA SEQUENCE TIDXKTVGPN QWVHLYNPQY RIPSDATDXY VYVETADDTI NFYIDEAIGA DATA SEQUENCE VAGTVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.250 177.300 -0.083 0.000 1.155 5 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 5 P CB 0.000 31.608 31.700 -0.153 0.000 0.726 6 D N -1.538 118.784 120.400 -0.131 0.000 5.170 6 D HA 0.306 4.946 4.640 -0.000 0.000 0.364 6 D C -1.354 174.855 176.300 -0.152 0.000 1.827 6 D CA 0.407 54.340 54.000 -0.110 0.000 1.026 6 D CB -0.298 40.450 40.800 -0.087 0.000 1.526 6 D HN 0.316 nan 8.370 nan 0.000 0.689 7 A N -0.061 122.629 122.820 -0.217 0.000 3.041 7 A HA 0.695 5.015 4.320 -0.000 0.000 0.307 7 A C 0.751 178.096 177.584 -0.398 0.000 1.116 7 A CA 1.211 53.092 52.037 -0.259 0.000 1.001 7 A CB -0.155 18.699 19.000 -0.243 0.000 1.112 7 A HN 1.178 nan 8.150 nan 0.000 0.556 8 G N -0.619 107.985 108.800 -0.328 0.000 3.131 8 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.198 8 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.198 8 G C -0.244 174.563 174.900 -0.155 0.000 1.435 8 G CA -0.273 44.672 45.100 -0.258 0.000 1.016 8 G HN 0.355 nan 8.290 nan 0.000 0.499 9 Y N 1.179 121.328 120.300 -0.251 0.000 2.299 9 Y HA 0.718 5.268 4.550 -0.000 0.000 0.326 9 Y C 1.155 176.892 175.900 -0.270 0.000 1.164 9 Y CA -1.224 56.730 58.100 -0.243 0.000 1.234 9 Y CB 0.505 38.889 38.460 -0.127 0.000 1.219 9 Y HN 0.267 nan 8.280 nan 0.000 0.497 10 Y N 0.623 121.007 120.300 0.140 0.000 2.389 10 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 10 Y C -0.018 176.059 175.900 0.295 0.000 1.117 10 Y CA 0.148 58.327 58.100 0.131 0.000 1.195 10 Y CB 0.144 38.603 38.460 -0.001 0.000 1.076 10 Y HN 0.567 nan 8.280 nan 0.000 0.548 11 Y N -2.351 118.190 120.300 0.402 0.000 2.562 11 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 11 Y C -1.090 174.985 175.900 0.291 0.000 1.045 11 Y CA -2.131 56.157 58.100 0.313 0.000 1.028 11 Y CB 1.107 39.740 38.460 0.290 0.000 1.297 11 Y HN 0.013 nan 8.280 nan 0.000 0.463 12 H N 2.339 121.588 119.070 0.298 0.000 3.275 12 H HA 0.273 4.829 4.556 -0.000 0.000 0.326 12 H C -1.815 173.576 175.328 0.105 0.000 1.096 12 H CA -0.718 55.402 56.048 0.121 0.000 1.579 12 H CB 0.966 30.804 29.762 0.127 0.000 1.834 12 H HN 0.885 nan 8.280 nan 0.000 0.510 13 D N 4.109 124.604 120.400 0.159 0.000 2.380 13 D HA 0.027 4.667 4.640 -0.000 0.000 0.230 13 D C 1.391 177.355 176.300 -0.559 0.000 1.154 13 D CA 0.059 53.856 54.000 -0.338 0.000 0.859 13 D CB 1.948 42.448 40.800 -0.501 0.000 1.045 13 D HN 0.742 nan 8.370 nan 0.000 0.495 14 T N -0.217 114.027 114.554 -0.517 0.000 3.057 14 T HA -0.039 4.311 4.350 -0.000 0.000 0.254 14 T C 1.105 175.717 174.700 -0.146 0.000 1.094 14 T CA -0.106 61.819 62.100 -0.292 0.000 1.088 14 T CB -0.237 68.485 68.868 -0.244 0.000 0.934 14 T HN 0.314 nan 8.240 nan 0.000 0.497 15 F N 0.927 120.879 119.950 0.002 0.000 3.048 15 F HA -0.129 4.398 4.527 -0.000 0.000 0.287 15 F C 0.113 175.919 175.800 0.011 0.000 0.796 15 F CA 0.231 58.241 58.000 0.016 0.000 1.111 15 F CB -2.353 36.650 39.000 0.005 0.000 1.320 15 F HN 0.281 nan 8.300 nan 0.000 0.430 16 E N 1.040 121.276 120.200 0.061 0.000 1.892 16 E HA 0.462 4.812 4.350 -0.000 0.000 0.271 16 E C 1.442 178.068 176.600 0.044 0.000 1.146 16 E CA 0.703 57.131 56.400 0.047 0.000 1.096 16 E CB 0.055 29.755 29.700 -0.001 0.000 1.155 16 E HN 0.540 nan 8.360 nan 0.000 0.458 17 G N 1.321 110.165 108.800 0.074 0.000 2.176 17 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 17 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 17 G C 0.377 175.323 174.900 0.077 0.000 0.986 17 G CA 0.294 45.432 45.100 0.064 0.000 0.643 17 G HN 0.524 nan 8.290 nan 0.000 0.522 18 S N -1.470 114.292 115.700 0.104 0.000 2.537 18 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 18 S C 0.921 175.653 174.600 0.219 0.000 1.142 18 S CA 0.505 58.778 58.200 0.121 0.000 0.870 18 S CB 1.720 64.963 63.200 0.072 0.000 1.112 18 S HN 1.581 nan 8.310 nan 0.000 0.466 19 V N 2.307 122.379 119.914 0.263 0.000 3.573 19 V HA 0.518 4.638 4.120 -0.000 0.000 0.270 19 V C 1.521 177.886 176.094 0.452 0.000 1.221 19 V CA 0.976 63.543 62.300 0.445 0.000 1.163 19 V CB -1.521 30.495 31.823 0.322 0.000 0.847 19 V HN 1.622 nan 8.190 nan 0.000 0.468 20 G N 1.342 110.285 108.800 0.239 0.000 2.596 20 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.295 20 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.295 20 G C 0.414 175.401 174.900 0.145 0.000 1.240 20 G CA 0.672 45.877 45.100 0.175 0.000 0.985 20 G HN 0.499 nan 8.290 nan 0.000 0.555 21 Q N -0.097 119.721 119.800 0.030 0.000 2.280 21 Q HA 0.161 4.500 4.340 -0.000 0.000 0.202 21 Q C 0.296 176.213 176.000 -0.140 0.000 0.903 21 Q CA 0.095 55.841 55.803 -0.095 0.000 0.948 21 Q CB 0.275 28.874 28.738 -0.231 0.000 1.058 21 Q HN 0.465 nan 8.270 nan 0.000 0.493 22 W N 2.108 123.473 121.300 0.108 0.000 2.216 22 W HA 0.188 4.848 4.660 -0.000 0.000 0.326 22 W C 0.985 177.569 176.519 0.108 0.000 1.319 22 W CA 0.286 57.718 57.345 0.144 0.000 1.213 22 W CB 0.739 30.360 29.460 0.268 0.000 1.171 22 W HN -0.095 nan 8.180 nan 0.000 0.557 23 T N -0.486 114.240 114.554 0.287 0.000 2.838 23 T HA 0.804 5.154 4.350 -0.000 0.000 0.292 23 T C -0.411 174.390 174.700 0.168 0.000 1.113 23 T CA -1.214 60.996 62.100 0.183 0.000 1.008 23 T CB 1.162 70.101 68.868 0.118 0.000 1.259 23 T HN 0.570 nan 8.240 nan 0.000 0.520 24 A N 0.786 123.657 122.820 0.085 0.000 2.371 24 A HA 0.647 4.967 4.320 -0.000 0.000 0.257 24 A C 0.338 177.939 177.584 0.029 0.000 1.089 24 A CA -0.643 51.417 52.037 0.039 0.000 0.794 24 A CB 0.131 19.123 19.000 -0.014 0.000 1.029 24 A HN 0.886 nan 8.150 nan 0.000 0.488 25 R N 1.791 122.303 120.500 0.020 0.000 2.265 25 R HA 0.514 4.854 4.340 -0.000 0.000 0.328 25 R C 0.564 176.842 176.300 -0.036 0.000 0.969 25 R CA 0.850 56.947 56.100 -0.005 0.000 0.832 25 R CB 0.343 30.641 30.300 -0.004 0.000 1.139 25 R HN 1.895 nan 8.270 nan 0.000 0.457 26 G N 4.862 113.678 108.800 0.027 0.000 2.681 26 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 26 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 26 G C -1.924 172.912 174.900 -0.106 0.000 1.353 26 G CA -0.336 44.731 45.100 -0.054 0.000 0.872 26 G HN 0.551 nan 8.290 nan 0.000 0.557 27 P HA 0.373 nan 4.420 nan 0.000 0.256 27 P C 0.995 178.218 177.300 -0.128 0.000 1.335 27 P CA 1.151 64.186 63.100 -0.108 0.000 0.808 27 P CB -0.292 31.350 31.700 -0.097 0.000 1.305 28 A N 0.477 123.201 122.820 -0.159 0.000 2.281 28 A HA 0.223 4.543 4.320 -0.000 0.000 0.271 28 A C 0.250 177.766 177.584 -0.113 0.000 1.196 28 A CA -0.106 51.839 52.037 -0.154 0.000 0.807 28 A CB 0.086 18.983 19.000 -0.173 0.000 1.138 28 A HN 0.196 nan 8.150 nan 0.000 0.506 29 E N -1.200 118.925 120.200 -0.126 0.000 2.314 29 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 29 E C -1.438 175.086 176.600 -0.126 0.000 0.884 29 E CA -0.750 55.591 56.400 -0.097 0.000 0.753 29 E CB 1.951 31.601 29.700 -0.083 0.000 1.213 29 E HN 0.770 nan 8.360 nan 0.000 0.432 30 V N 1.802 121.665 119.914 -0.085 0.000 2.628 30 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 30 V C -1.148 174.906 176.094 -0.068 0.000 1.045 30 V CA -0.733 61.501 62.300 -0.110 0.000 0.905 30 V CB 1.300 33.085 31.823 -0.063 0.000 0.997 30 V HN 0.530 nan 8.190 nan 0.000 0.436 31 L N 2.430 123.596 121.223 -0.095 0.000 2.710 31 L HA 0.685 5.025 4.340 -0.000 0.000 0.260 31 L C -1.016 175.829 176.870 -0.043 0.000 0.993 31 L CA -1.353 53.464 54.840 -0.039 0.000 0.877 31 L CB 0.565 42.608 42.059 -0.026 0.000 1.461 31 L HN 0.567 nan 8.230 nan 0.000 0.413 32 L N 1.232 122.465 121.223 0.017 0.000 2.426 32 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 32 L C 0.741 177.644 176.870 0.056 0.000 1.169 32 L CA 0.788 55.656 54.840 0.046 0.000 0.836 32 L CB 0.874 42.986 42.059 0.087 0.000 1.112 32 L HN 0.926 nan 8.230 nan 0.000 0.465 33 S N 0.855 116.609 115.700 0.090 0.000 2.571 33 S HA 0.672 5.142 4.470 -0.000 0.000 0.284 33 S C 0.532 175.199 174.600 0.111 0.000 1.128 33 S CA -0.162 58.113 58.200 0.126 0.000 0.970 33 S CB 1.474 64.823 63.200 0.249 0.000 1.039 33 S HN 0.780 nan 8.310 nan 0.000 0.485 34 G N 2.953 111.800 108.800 0.079 0.000 3.088 34 G HA2 0.078 4.038 3.960 -0.000 0.000 0.217 34 G HA3 0.078 4.038 3.960 -0.000 0.000 0.217 34 G C 1.079 176.002 174.900 0.038 0.000 1.159 34 G CA -0.246 44.888 45.100 0.058 0.000 0.760 34 G HN 0.718 nan 8.290 nan 0.000 0.550 35 R N -0.425 120.097 120.500 0.037 0.000 2.096 35 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 35 R C 0.554 176.811 176.300 -0.072 0.000 1.127 35 R CA 1.587 57.679 56.100 -0.012 0.000 0.968 35 R CB 0.021 30.320 30.300 -0.001 0.000 0.861 35 R HN 0.261 nan 8.270 nan 0.000 0.440 36 T N -1.824 112.674 114.554 -0.094 0.000 2.889 36 T HA 0.665 5.015 4.350 -0.000 0.000 0.315 36 T C -2.186 172.628 174.700 0.190 0.000 1.291 36 T CA -0.230 61.857 62.100 -0.021 0.000 1.028 36 T CB 1.888 70.606 68.868 -0.251 0.000 1.235 36 T HN 0.248 nan 8.240 nan 0.000 0.491 37 A N 2.050 125.073 122.820 0.337 0.000 2.566 37 A HA 0.615 4.935 4.320 -0.000 0.000 0.297 37 A C -0.790 176.706 177.584 -0.147 0.000 1.059 37 A CA -0.546 51.572 52.037 0.136 0.000 0.691 37 A CB 0.944 19.964 19.000 0.033 0.000 1.282 37 A HN 0.977 nan 8.150 nan 0.000 0.401 38 Y N 1.478 121.201 120.300 -0.963 0.000 2.301 38 Y HA 0.348 4.898 4.550 -0.000 0.000 0.295 38 Y C 0.556 176.143 175.900 -0.522 0.000 1.119 38 Y CA 1.710 59.050 58.100 -1.267 0.000 1.162 38 Y CB 0.194 37.693 38.460 -1.601 0.000 1.046 38 Y HN 0.581 nan 8.280 nan 0.000 0.538 39 K N -0.646 119.522 120.400 -0.386 0.000 2.443 39 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 39 K C 0.061 176.574 176.600 -0.146 0.000 0.972 39 K CA -0.392 55.718 56.287 -0.296 0.000 0.833 39 K CB 2.011 34.370 32.500 -0.235 0.000 1.317 39 K HN 0.333 nan 8.250 nan 0.000 0.441 40 G N 0.676 109.411 108.800 -0.109 0.000 2.575 40 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 40 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 40 G C 0.385 175.262 174.900 -0.039 0.000 1.264 40 G CA 0.394 45.461 45.100 -0.056 0.000 0.935 40 G HN 0.763 nan 8.290 nan 0.000 0.568 41 S N -0.856 114.840 115.700 -0.007 0.000 2.603 41 S HA 0.503 4.973 4.470 -0.000 0.000 0.232 41 S C 0.418 175.041 174.600 0.038 0.000 1.016 41 S CA 0.924 59.130 58.200 0.010 0.000 0.976 41 S CB 0.710 63.916 63.200 0.010 0.000 0.921 41 S HN 0.761 nan 8.310 nan 0.000 0.516 42 E N 0.974 121.209 120.200 0.058 0.000 2.392 42 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 42 E C -1.084 175.602 176.600 0.142 0.000 0.924 42 E CA -0.731 55.729 56.400 0.099 0.000 0.784 42 E CB 2.357 32.124 29.700 0.111 0.000 1.292 42 E HN 0.382 nan 8.360 nan 0.000 0.447 43 S N 0.331 116.125 115.700 0.156 0.000 2.720 43 S HA 0.588 5.058 4.470 -0.000 0.000 0.287 43 S C -1.370 173.187 174.600 -0.071 0.000 1.168 43 S CA -0.897 57.382 58.200 0.131 0.000 0.832 43 S CB 1.018 64.390 63.200 0.285 0.000 1.166 43 S HN 0.334 nan 8.310 nan 0.000 0.493 44 L N 1.887 122.820 121.223 -0.483 0.000 2.262 44 L HA 0.621 4.961 4.340 -0.000 0.000 0.288 44 L C -0.793 175.875 176.870 -0.337 0.000 1.035 44 L CA -0.781 53.685 54.840 -0.622 0.000 0.820 44 L CB 0.831 42.086 42.059 -1.340 0.000 1.204 44 L HN 0.767 nan 8.230 nan 0.000 0.424 45 L N 6.646 127.722 121.223 -0.246 0.000 2.349 45 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 45 L C -0.892 175.673 176.870 -0.509 0.000 1.115 45 L CA 0.189 54.756 54.840 -0.455 0.000 0.820 45 L CB 1.255 43.134 42.059 -0.299 0.000 1.135 45 L HN 0.387 nan 8.230 nan 0.000 0.445 46 V N 6.381 125.854 119.914 -0.735 0.000 2.378 46 V HA 0.680 4.800 4.120 -0.000 0.000 0.288 46 V C 0.045 175.791 176.094 -0.580 0.000 1.016 46 V CA -0.570 61.297 62.300 -0.721 0.000 0.840 46 V CB 0.919 31.960 31.823 -1.304 0.000 0.994 46 V HN 1.010 nan 8.190 nan 0.000 0.431 47 R N 2.314 122.598 120.500 -0.361 0.000 2.947 47 R HA 0.605 4.945 4.340 -0.000 0.000 0.253 47 R C 0.026 176.212 176.300 -0.190 0.000 1.208 47 R CA -0.700 55.247 56.100 -0.255 0.000 1.012 47 R CB 0.896 31.075 30.300 -0.201 0.000 1.267 47 R HN 0.491 nan 8.270 nan 0.000 0.473 48 N N -0.441 118.172 118.700 -0.145 0.000 2.741 48 N HA -0.193 4.546 4.740 -0.000 0.000 0.250 48 N C -1.099 174.321 175.510 -0.149 0.000 1.115 48 N CA 0.578 53.553 53.050 -0.125 0.000 0.724 48 N CB -0.859 37.562 38.487 -0.109 0.000 1.090 48 N HN 0.423 nan 8.380 nan 0.000 0.558 49 R N 0.541 120.944 120.500 -0.162 0.000 2.442 49 R HA 0.125 4.465 4.340 -0.000 0.000 0.291 49 R C 1.609 177.795 176.300 -0.189 0.000 1.069 49 R CA 0.781 56.765 56.100 -0.194 0.000 1.022 49 R CB 0.382 30.587 30.300 -0.158 0.000 0.976 49 R HN 0.272 nan 8.270 nan 0.000 0.443 50 T N -1.609 112.800 114.554 -0.241 0.000 3.010 50 T HA 0.412 4.762 4.350 -0.000 0.000 0.257 50 T C 0.399 174.965 174.700 -0.223 0.000 1.020 50 T CA -0.007 61.979 62.100 -0.191 0.000 0.938 50 T CB 0.660 69.437 68.868 -0.152 0.000 1.049 50 T HN 0.562 nan 8.240 nan 0.000 0.522 51 A N -0.067 122.535 122.820 -0.364 0.000 2.606 51 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 51 A C 1.167 178.528 177.584 -0.371 0.000 1.082 51 A CA -0.342 51.482 52.037 -0.354 0.000 0.685 51 A CB 0.492 19.250 19.000 -0.402 0.000 1.284 51 A HN 0.361 nan 8.150 nan 0.000 0.408 52 A N 0.564 123.282 122.820 -0.170 0.000 1.972 52 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 52 A C 1.691 179.258 177.584 -0.028 0.000 1.169 52 A CA 1.932 53.920 52.037 -0.081 0.000 0.635 52 A CB -0.821 18.169 19.000 -0.017 0.000 0.810 52 A HN 1.494 nan 8.150 nan 0.000 0.446 53 W N 0.616 121.903 121.300 -0.022 0.000 2.595 53 W HA 0.026 4.685 4.660 -0.000 0.000 0.257 53 W C -0.110 176.405 176.519 -0.006 0.000 1.267 53 W CA 0.107 57.439 57.345 -0.021 0.000 1.300 53 W CB -1.313 28.078 29.460 -0.114 0.000 1.120 53 W HN 0.284 nan 8.180 nan 0.000 0.618 54 N N 1.185 119.525 118.700 -0.600 0.000 2.441 54 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 54 N C 0.507 176.002 175.510 -0.024 0.000 1.242 54 N CA 0.915 53.705 53.050 -0.434 0.000 0.898 54 N CB 0.613 38.782 38.487 -0.530 0.000 1.100 54 N HN 0.184 nan 8.380 nan 0.000 0.443 55 G N -0.621 108.213 108.800 0.057 0.000 2.474 55 G HA2 0.536 4.496 3.960 -0.000 0.000 0.234 55 G HA3 0.536 4.496 3.960 -0.000 0.000 0.234 55 G C -2.040 172.966 174.900 0.177 0.000 1.204 55 G CA -0.248 45.009 45.100 0.261 0.000 0.939 55 G HN 0.704 nan 8.290 nan 0.000 0.491 56 A N -0.334 122.679 122.820 0.321 0.000 2.350 56 A HA 0.852 5.172 4.320 -0.000 0.000 0.324 56 A C -0.268 177.667 177.584 0.584 0.000 1.118 56 A CA -0.010 52.240 52.037 0.355 0.000 0.783 56 A CB 1.467 20.619 19.000 0.253 0.000 1.236 56 A HN 1.199 nan 8.150 nan 0.000 0.457 57 Q N 0.972 121.103 119.800 0.552 0.000 2.501 57 Q HA 0.798 5.138 4.340 -0.000 0.000 0.288 57 Q C -1.074 174.930 176.000 0.006 0.000 1.051 57 Q CA -1.073 54.963 55.803 0.389 0.000 0.788 57 Q CB 2.012 30.888 28.738 0.229 0.000 1.469 57 Q HN 0.692 nan 8.270 nan 0.000 0.416 58 R N 0.649 120.973 120.500 -0.292 0.000 2.508 58 R HA 0.589 4.929 4.340 -0.000 0.000 0.283 58 R C -1.464 174.547 176.300 -0.480 0.000 1.120 58 R CA -0.174 55.501 56.100 -0.708 0.000 0.958 58 R CB 2.038 31.296 30.300 -1.736 0.000 1.215 58 R HN 0.884 nan 8.270 nan 0.000 0.427 59 A N 4.980 127.474 122.820 -0.543 0.000 2.483 59 A HA 0.349 4.669 4.320 -0.000 0.000 0.238 59 A C -0.313 176.962 177.584 -0.515 0.000 1.070 59 A CA -0.028 51.515 52.037 -0.823 0.000 0.770 59 A CB 0.285 18.863 19.000 -0.703 0.000 1.008 59 A HN 0.650 nan 8.150 nan 0.000 0.497 60 L N 2.534 123.505 121.223 -0.421 0.000 2.305 60 L HA 0.279 4.619 4.340 -0.000 0.000 0.284 60 L C 0.274 177.095 176.870 -0.081 0.000 1.013 60 L CA -0.882 53.824 54.840 -0.222 0.000 0.819 60 L CB 1.210 43.101 42.059 -0.280 0.000 1.227 60 L HN 0.760 nan 8.230 nan 0.000 0.417 61 N N 5.815 124.528 118.700 0.022 0.000 2.452 61 N HA 0.088 4.827 4.740 -0.000 0.000 0.266 61 N C -1.621 173.910 175.510 0.035 0.000 1.209 61 N CA -1.550 51.504 53.050 0.006 0.000 0.929 61 N CB 1.291 39.782 38.487 0.005 0.000 1.063 61 N HN 0.352 nan 8.380 nan 0.000 0.472 62 P HA -0.081 nan 4.420 nan 0.000 0.237 62 P C 0.886 178.180 177.300 -0.011 0.000 1.178 62 P CA 0.672 63.781 63.100 0.015 0.000 0.766 62 P CB 0.236 31.942 31.700 0.011 0.000 0.876 63 R N -0.208 120.275 120.500 -0.029 0.000 2.236 63 R HA 0.028 4.368 4.340 -0.000 0.000 0.208 63 R C 1.028 177.266 176.300 -0.104 0.000 1.036 63 R CA 1.228 57.302 56.100 -0.043 0.000 1.001 63 R CB -0.227 30.055 30.300 -0.030 0.000 0.896 63 R HN 0.015 nan 8.270 nan 0.000 0.464 64 T N -0.509 113.931 114.554 -0.189 0.000 3.205 64 T HA 0.193 4.543 4.350 -0.000 0.000 0.238 64 T C -0.262 173.990 174.700 -0.747 0.000 0.974 64 T CA 0.114 61.915 62.100 -0.498 0.000 1.246 64 T CB 0.097 68.637 68.868 -0.547 0.000 1.007 64 T HN -0.010 nan 8.240 nan 0.000 0.414 65 F N 3.408 123.119 119.950 -0.398 0.000 2.406 65 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 65 F C -0.120 175.590 175.800 -0.150 0.000 1.161 65 F CA -1.002 56.668 58.000 -0.549 0.000 1.185 65 F CB -0.064 38.691 39.000 -0.409 0.000 1.421 65 F HN -0.136 nan 8.300 nan 0.000 0.576 66 V N 5.284 125.310 119.914 0.187 0.000 2.439 66 V HA 0.142 4.261 4.120 -0.000 0.000 0.271 66 V C -1.918 174.299 176.094 0.204 0.000 1.040 66 V CA -2.018 60.392 62.300 0.184 0.000 1.002 66 V CB 0.357 32.267 31.823 0.145 0.000 1.000 66 V HN 0.411 nan 8.190 nan 0.000 0.477 67 P HA 0.040 nan 4.420 nan 0.000 0.259 67 P C 1.096 178.422 177.300 0.043 0.000 1.155 67 P CA 1.933 65.065 63.100 0.054 0.000 0.759 67 P CB 0.272 31.984 31.700 0.019 0.000 0.753 68 G N 2.232 111.041 108.800 0.014 0.000 2.268 68 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 68 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 68 G C 0.366 175.257 174.900 -0.015 0.000 1.010 68 G CA -0.193 44.899 45.100 -0.013 0.000 0.618 68 G HN 0.585 nan 8.290 nan 0.000 0.516 69 N N 0.198 118.924 118.700 0.043 0.000 2.434 69 N HA 0.563 5.303 4.740 -0.000 0.000 0.266 69 N C -0.538 174.888 175.510 -0.140 0.000 1.223 69 N CA 0.181 53.183 53.050 -0.081 0.000 0.972 69 N CB 0.741 39.151 38.487 -0.129 0.000 1.207 69 N HN 0.154 nan 8.380 nan 0.000 0.525 70 T N 0.802 115.097 114.554 -0.431 0.000 2.856 70 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 70 T C -1.278 173.074 174.700 -0.580 0.000 1.008 70 T CA -0.329 61.593 62.100 -0.297 0.000 0.997 70 T CB 0.635 69.392 68.868 -0.184 0.000 0.992 70 T HN 0.324 nan 8.240 nan 0.000 0.454 71 Y N -0.586 119.775 120.300 0.102 0.000 2.705 71 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 71 Y C -0.161 175.697 175.900 -0.070 0.000 1.221 71 Y CA -1.273 56.843 58.100 0.026 0.000 1.059 71 Y CB 1.088 39.568 38.460 0.034 0.000 1.298 71 Y HN 0.774 nan 8.280 nan 0.000 0.459 72 C N 1.689 120.971 119.300 -0.031 0.000 2.355 72 C HA 0.840 5.300 4.460 -0.000 0.000 0.332 72 C C -1.308 173.439 174.990 -0.405 0.000 1.255 72 C CA -0.681 58.267 59.018 -0.116 0.000 1.792 72 C CB -1.208 26.527 27.740 -0.008 0.000 2.300 72 C HN 0.529 nan 8.230 nan 0.000 0.515 73 F N 3.417 123.428 119.950 0.102 0.000 2.540 73 F HA 0.682 5.209 4.527 -0.000 0.000 0.317 73 F C 0.347 176.222 175.800 0.126 0.000 1.104 73 F CA -0.169 57.884 58.000 0.089 0.000 0.913 73 F CB 2.143 41.171 39.000 0.046 0.000 1.170 73 F HN 0.631 nan 8.300 nan 0.000 0.450 74 S N 1.864 117.763 115.700 0.332 0.000 2.556 74 S HA 0.908 5.378 4.470 -0.000 0.000 0.271 74 S C -1.855 172.916 174.600 0.285 0.000 1.135 74 S CA -0.528 57.879 58.200 0.346 0.000 0.858 74 S CB 1.718 65.143 63.200 0.375 0.000 1.114 74 S HN 0.700 nan 8.310 nan 0.000 0.468 75 V N 2.966 123.042 119.914 0.272 0.000 3.236 75 V HA 0.701 4.821 4.120 -0.000 0.000 0.287 75 V C -1.438 174.724 176.094 0.113 0.000 1.491 75 V CA -0.172 62.230 62.300 0.170 0.000 1.037 75 V CB 1.985 33.898 31.823 0.150 0.000 1.160 75 V HN 1.247 nan 8.190 nan 0.000 0.453 76 V N 2.297 122.196 119.914 -0.025 0.000 2.628 76 V HA 1.088 5.208 4.120 -0.000 0.000 0.306 76 V C -0.207 175.927 176.094 0.067 0.000 1.045 76 V CA 0.106 62.348 62.300 -0.097 0.000 0.905 76 V CB 1.344 32.840 31.823 -0.545 0.000 0.997 76 V HN 2.135 nan 8.190 nan 0.000 0.436 77 A N 3.476 126.319 122.820 0.038 0.000 2.515 77 A HA 1.019 5.339 4.320 -0.000 0.000 0.298 77 A C -0.311 177.097 177.584 -0.294 0.000 1.059 77 A CA 0.013 51.908 52.037 -0.237 0.000 0.698 77 A CB 1.937 20.296 19.000 -1.069 0.000 1.289 77 A HN 2.269 nan 8.150 nan 0.000 0.404 78 S N -0.200 115.320 115.700 -0.302 0.000 2.625 78 S HA 0.910 5.380 4.470 -0.000 0.000 0.271 78 S C -0.841 173.955 174.600 0.327 0.000 1.161 78 S CA -0.569 57.509 58.200 -0.203 0.000 0.820 78 S CB 1.247 63.744 63.200 -1.172 0.000 1.137 78 S HN 1.922 nan 8.310 nan 0.000 0.470 79 F N -1.331 118.719 119.950 0.167 0.000 2.613 79 F HA 0.776 5.303 4.527 -0.000 0.000 0.314 79 F C -0.182 175.666 175.800 0.080 0.000 1.075 79 F CA -1.304 56.849 58.000 0.255 0.000 0.945 79 F CB 0.695 39.838 39.000 0.238 0.000 1.310 79 F HN 0.484 nan 8.300 nan 0.000 0.467 80 I N 0.001 120.670 120.570 0.166 0.000 3.445 80 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 80 I C -0.031 176.114 176.117 0.048 0.000 1.198 80 I CA 0.313 61.584 61.300 -0.048 0.000 1.417 80 I CB 0.276 38.297 38.000 0.036 0.000 1.205 80 I HN 0.768 nan 8.210 nan 0.000 0.448 81 E N -0.326 120.056 120.200 0.303 0.000 2.430 81 E HA 0.492 4.842 4.350 -0.000 0.000 0.279 81 E C 0.020 176.786 176.600 0.276 0.000 1.003 81 E CA -0.292 56.261 56.400 0.254 0.000 0.801 81 E CB 2.045 31.823 29.700 0.129 0.000 1.313 81 E HN 0.034 nan 8.360 nan 0.000 0.459 82 G N -0.577 108.323 108.800 0.167 0.000 2.179 82 G HA2 0.122 4.082 3.960 -0.000 0.000 0.220 82 G HA3 0.122 4.082 3.960 -0.000 0.000 0.220 82 G C -0.015 174.893 174.900 0.013 0.000 0.990 82 G CA 0.056 45.195 45.100 0.066 0.000 0.646 82 G HN 1.258 nan 8.290 nan 0.000 0.517 83 A N -0.818 122.049 122.820 0.078 0.000 2.601 83 A HA 0.863 5.183 4.320 -0.000 0.000 0.291 83 A C 0.923 178.610 177.584 0.172 0.000 1.075 83 A CA 0.831 52.867 52.037 -0.000 0.000 0.671 83 A CB 0.249 19.084 19.000 -0.274 0.000 1.277 83 A HN 1.468 nan 8.150 nan 0.000 0.417 84 S N -0.213 115.548 115.700 0.101 0.000 2.478 84 S HA 0.382 4.852 4.470 -0.000 0.000 0.222 84 S C 0.735 175.453 174.600 0.196 0.000 1.008 84 S CA 0.959 59.239 58.200 0.134 0.000 0.928 84 S CB -0.501 62.733 63.200 0.057 0.000 0.781 84 S HN 2.234 nan 8.310 nan 0.000 0.518 85 S N -1.076 114.699 115.700 0.126 0.000 2.636 85 S HA 0.697 5.167 4.470 -0.000 0.000 0.266 85 S C -0.945 173.549 174.600 -0.176 0.000 1.147 85 S CA -0.563 57.709 58.200 0.120 0.000 0.815 85 S CB 1.565 64.804 63.200 0.064 0.000 1.119 85 S HN 0.176 nan 8.310 nan 0.000 0.470 86 T N 0.159 114.578 114.554 -0.224 0.000 2.821 86 T HA 0.699 5.049 4.350 -0.000 0.000 0.306 86 T C -1.736 172.732 174.700 -0.388 0.000 1.313 86 T CA -0.307 61.503 62.100 -0.484 0.000 1.012 86 T CB 1.951 70.231 68.868 -0.981 0.000 1.298 86 T HN 0.811 nan 8.240 nan 0.000 0.502 87 T N 3.206 117.510 114.554 -0.415 0.000 2.833 87 T HA 0.562 4.912 4.350 -0.000 0.000 0.297 87 T C -0.896 173.610 174.700 -0.324 0.000 1.015 87 T CA -0.263 61.682 62.100 -0.259 0.000 0.963 87 T CB -0.177 68.606 68.868 -0.141 0.000 0.955 87 T HN 0.332 nan 8.240 nan 0.000 0.449 88 F N 1.933 121.807 119.950 -0.126 0.000 2.399 88 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 88 F C 0.871 176.594 175.800 -0.130 0.000 1.106 88 F CA -0.567 57.322 58.000 -0.185 0.000 1.196 88 F CB 0.541 39.437 39.000 -0.173 0.000 1.163 88 F HN 0.494 nan 8.300 nan 0.000 0.547 92 L N 1.984 123.083 121.223 -0.206 0.000 2.287 92 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 92 L C -0.616 176.456 176.870 0.337 0.000 1.022 92 L CA 0.137 54.985 54.840 0.015 0.000 0.814 92 L CB 1.493 43.547 42.059 -0.008 0.000 1.217 92 L HN 0.557 nan 8.230 nan 0.000 0.420 93 Q N 4.175 124.244 119.800 0.448 0.000 2.241 93 Q HA 0.524 4.864 4.340 -0.000 0.000 0.254 93 Q C -1.811 174.388 176.000 0.332 0.000 0.917 93 Q CA -0.580 55.446 55.803 0.371 0.000 0.919 93 Q CB 1.309 30.229 28.738 0.304 0.000 1.237 93 Q HN 0.687 nan 8.270 nan 0.000 0.434 94 Y N -0.697 119.591 120.300 -0.018 0.000 2.677 94 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 94 Y C -1.900 173.959 175.900 -0.068 0.000 1.196 94 Y CA -1.307 56.794 58.100 0.001 0.000 1.059 94 Y CB 0.644 39.117 38.460 0.022 0.000 1.315 94 Y HN 0.210 nan 8.280 nan 0.000 0.455 95 V N 3.622 123.576 119.914 0.066 0.000 2.383 95 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 95 V C -0.246 175.908 176.094 0.100 0.000 1.036 95 V CA -0.356 61.923 62.300 -0.036 0.000 0.889 95 V CB 0.697 32.527 31.823 0.011 0.000 0.985 95 V HN 0.882 nan 8.190 nan 0.000 0.459 96 D N 4.221 124.612 120.400 -0.014 0.000 2.440 96 D HA 0.226 4.866 4.640 -0.000 0.000 0.269 96 D C 1.520 177.867 176.300 0.078 0.000 1.249 96 D CA 0.144 54.224 54.000 0.134 0.000 1.055 96 D CB 0.586 41.426 40.800 0.066 0.000 1.104 96 D HN 0.426 nan 8.370 nan 0.000 0.561 97 G N -1.224 107.622 108.800 0.077 0.000 2.432 97 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 97 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 97 G C 1.295 176.209 174.900 0.024 0.000 1.135 97 G CA 0.591 45.719 45.100 0.047 0.000 0.767 97 G HN 0.426 nan 8.290 nan 0.000 0.550 98 S N -0.050 115.657 115.700 0.013 0.000 2.631 98 S HA 0.344 4.814 4.470 -0.000 0.000 0.217 98 S C 1.779 176.371 174.600 -0.013 0.000 0.958 98 S CA 0.732 58.931 58.200 -0.002 0.000 0.920 98 S CB -0.008 63.188 63.200 -0.007 0.000 0.776 98 S HN 1.117 nan 8.310 nan 0.000 0.517 99 G N 1.367 110.158 108.800 -0.014 0.000 2.159 99 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 99 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 99 G C 0.154 175.022 174.900 -0.054 0.000 0.977 99 G CA 0.366 45.451 45.100 -0.024 0.000 0.652 99 G HN 0.476 nan 8.290 nan 0.000 0.531 100 T N 0.675 115.181 114.554 -0.080 0.000 2.799 100 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 100 T C 0.247 174.809 174.700 -0.230 0.000 0.973 100 T CA -0.206 61.819 62.100 -0.124 0.000 1.035 100 T CB 1.752 70.553 68.868 -0.111 0.000 0.932 100 T HN 0.395 nan 8.240 nan 0.000 0.469 101 Q N 3.552 123.199 119.800 -0.255 0.000 2.293 101 Q HA 0.168 4.508 4.340 -0.000 0.000 0.263 101 Q C -0.301 175.214 176.000 -0.808 0.000 1.002 101 Q CA -0.315 55.227 55.803 -0.435 0.000 0.910 101 Q CB 0.399 28.969 28.738 -0.279 0.000 1.185 101 Q HN 0.366 nan 8.270 nan 0.000 0.401 102 R N 3.104 122.946 120.500 -1.096 0.000 2.828 102 R HA 0.432 4.772 4.340 -0.000 0.000 0.264 102 R C -1.237 174.294 176.300 -1.283 0.000 1.022 102 R CA -0.665 54.720 56.100 -1.191 0.000 1.021 102 R CB 1.030 30.685 30.300 -1.075 0.000 1.163 102 R HN 0.572 nan 8.270 nan 0.000 0.494 103 Y N -0.596 119.667 120.300 -0.062 0.000 2.331 103 Y HA 0.300 4.850 4.550 -0.000 0.000 0.326 103 Y C -0.429 175.547 175.900 0.127 0.000 1.020 103 Y CA -1.094 57.072 58.100 0.109 0.000 1.136 103 Y CB 1.848 40.388 38.460 0.133 0.000 1.157 103 Y HN 0.475 nan 8.280 nan 0.000 0.444 104 D N 1.291 121.851 120.400 0.267 0.000 2.498 104 D HA 0.395 5.035 4.640 -0.000 0.000 0.247 104 D C -0.789 175.564 176.300 0.089 0.000 1.070 104 D CA -0.401 53.730 54.000 0.220 0.000 0.842 104 D CB 1.689 42.700 40.800 0.351 0.000 1.361 104 D HN 0.418 nan 8.370 nan 0.000 0.484 105 T N 4.126 118.718 114.554 0.062 0.000 2.834 105 T HA 0.183 4.532 4.350 -0.000 0.000 0.298 105 T C 1.583 176.236 174.700 -0.078 0.000 0.966 105 T CA -0.060 62.020 62.100 -0.033 0.000 1.141 105 T CB 0.600 69.472 68.868 0.007 0.000 0.905 105 T HN 0.364 nan 8.240 nan 0.000 0.535 106 I N 1.218 121.634 120.570 -0.256 0.000 2.429 106 I HA 0.175 4.345 4.170 -0.000 0.000 0.247 106 I C 0.939 176.996 176.117 -0.101 0.000 1.099 106 I CA 0.595 61.679 61.300 -0.359 0.000 1.422 106 I CB 0.267 37.935 38.000 -0.553 0.000 1.112 106 I HN 0.587 nan 8.210 nan 0.000 0.430 110 T N -0.942 113.652 114.554 0.067 0.000 2.795 110 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 110 T C -0.546 174.201 174.700 0.079 0.000 0.980 110 T CA -0.658 61.460 62.100 0.030 0.000 1.012 110 T CB 1.358 70.226 68.868 -0.001 0.000 0.936 110 T HN 0.286 nan 8.240 nan 0.000 0.457 111 V N 2.015 121.989 119.914 0.099 0.000 3.147 111 V HA 0.854 4.974 4.120 -0.000 0.000 0.306 111 V C 0.400 176.605 176.094 0.186 0.000 1.209 111 V CA -0.240 62.151 62.300 0.150 0.000 1.023 111 V CB 2.149 34.112 31.823 0.234 0.000 1.059 111 V HN 1.304 nan 8.190 nan 0.000 0.435 112 G N 2.973 111.841 108.800 0.113 0.000 2.525 112 G HA2 0.643 4.603 3.960 -0.000 0.000 0.287 112 G HA3 0.643 4.603 3.960 -0.000 0.000 0.287 112 G C -2.856 171.941 174.900 -0.172 0.000 1.350 112 G CA -1.340 43.808 45.100 0.081 0.000 1.039 112 G HN 0.610 nan 8.290 nan 0.000 0.513 113 P HA 0.144 nan 4.420 nan 0.000 0.274 113 P C -0.256 176.698 177.300 -0.576 0.000 1.237 113 P CA -0.388 62.119 63.100 -0.987 0.000 0.793 113 P CB 0.381 31.742 31.700 -0.565 0.000 0.977 114 N N -0.382 117.949 118.700 -0.614 0.000 2.727 114 N HA -0.233 4.506 4.740 -0.000 0.000 0.249 114 N C -0.439 174.870 175.510 -0.335 0.000 1.048 114 N CA 1.082 53.884 53.050 -0.414 0.000 0.714 114 N CB -1.091 37.237 38.487 -0.265 0.000 0.959 114 N HN 0.640 nan 8.380 nan 0.000 0.544 115 Q N -0.348 119.234 119.800 -0.363 0.000 2.275 115 Q HA 0.251 4.591 4.340 -0.000 0.000 0.258 115 Q C -1.289 174.614 176.000 -0.160 0.000 0.960 115 Q CA -0.642 55.054 55.803 -0.179 0.000 0.801 115 Q CB 0.938 29.635 28.738 -0.067 0.000 1.302 115 Q HN 0.231 nan 8.270 nan 0.000 0.433 116 W N 2.895 124.210 121.300 0.024 0.000 2.253 116 W HA 0.406 5.066 4.660 -0.000 0.000 0.322 116 W C -0.017 176.476 176.519 -0.044 0.000 1.342 116 W CA -0.238 57.085 57.345 -0.037 0.000 1.218 116 W CB 0.913 30.326 29.460 -0.078 0.000 1.205 116 W HN 0.313 nan 8.180 nan 0.000 0.551 117 V N 4.265 124.278 119.914 0.164 0.000 2.604 117 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 117 V C -0.591 175.573 176.094 0.117 0.000 1.043 117 V CA -1.070 61.314 62.300 0.140 0.000 0.888 117 V CB 1.458 33.392 31.823 0.184 0.000 0.995 117 V HN 0.590 nan 8.190 nan 0.000 0.429 118 H N 6.543 125.609 119.070 -0.006 0.000 2.652 118 H HA 0.462 5.018 4.556 -0.000 0.000 0.298 118 H C -0.845 174.512 175.328 0.047 0.000 1.076 118 H CA -0.784 55.241 56.048 -0.037 0.000 1.360 118 H CB 0.942 30.665 29.762 -0.065 0.000 1.421 118 H HN 0.527 nan 8.280 nan 0.000 0.464 119 L N 6.429 127.738 121.223 0.143 0.000 2.276 119 L HA 0.208 4.548 4.340 -0.000 0.000 0.286 119 L C -1.042 175.845 176.870 0.027 0.000 1.061 119 L CA -0.428 54.446 54.840 0.057 0.000 0.807 119 L CB 0.528 42.623 42.059 0.060 0.000 1.177 119 L HN 0.593 nan 8.230 nan 0.000 0.429 120 Y N 4.002 124.167 120.300 -0.225 0.000 2.436 120 Y HA 0.413 4.963 4.550 -0.000 0.000 0.327 120 Y C -1.328 174.524 175.900 -0.081 0.000 1.138 120 Y CA -1.275 56.665 58.100 -0.267 0.000 1.042 120 Y CB 1.616 39.618 38.460 -0.763 0.000 1.302 120 Y HN 0.556 nan 8.280 nan 0.000 0.439 121 N N 8.253 126.723 118.700 -0.384 0.000 2.653 121 N HA 0.319 5.059 4.740 -0.000 0.000 0.261 121 N C -2.607 172.698 175.510 -0.342 0.000 1.216 121 N CA -1.957 50.914 53.050 -0.298 0.000 0.784 121 N CB 2.205 40.701 38.487 0.015 0.000 1.327 121 N HN 0.386 nan 8.380 nan 0.000 0.539 122 P HA -0.079 nan 4.420 nan 0.000 0.220 122 P C -0.275 176.961 177.300 -0.108 0.000 1.148 122 P CA 1.246 64.123 63.100 -0.371 0.000 0.803 122 P CB 0.504 32.006 31.700 -0.329 0.000 0.782 123 Q N -0.673 119.095 119.800 -0.052 0.000 2.851 123 Q HA 0.194 4.534 4.340 -0.000 0.000 0.331 123 Q C -1.094 174.964 176.000 0.096 0.000 0.979 123 Q CA -0.695 55.115 55.803 0.011 0.000 0.955 123 Q CB 0.155 28.882 28.738 -0.020 0.000 1.298 123 Q HN 0.259 nan 8.270 nan 0.000 0.432 124 Y N 0.936 121.301 120.300 0.108 0.000 2.341 124 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 124 Y C -0.168 175.856 175.900 0.205 0.000 0.997 124 Y CA -0.780 57.428 58.100 0.180 0.000 1.149 124 Y CB 0.795 39.451 38.460 0.326 0.000 1.171 124 Y HN 0.172 nan 8.280 nan 0.000 0.494 125 R N 7.639 127.761 120.500 -0.629 0.000 2.196 125 R HA 0.381 4.721 4.340 -0.000 0.000 0.340 125 R C -0.864 175.062 176.300 -0.623 0.000 1.043 125 R CA -0.406 55.427 56.100 -0.445 0.000 0.883 125 R CB 0.118 30.243 30.300 -0.291 0.000 1.078 125 R HN 0.823 nan 8.270 nan 0.000 0.462 126 I N 7.629 128.082 120.570 -0.195 0.000 2.598 126 I HA 0.079 4.248 4.170 -0.000 0.000 0.284 126 I C -1.831 174.185 176.117 -0.168 0.000 1.140 126 I CA -1.860 59.389 61.300 -0.085 0.000 1.420 126 I CB 0.941 39.032 38.000 0.152 0.000 1.387 126 I HN 0.401 nan 8.210 nan 0.000 0.553 127 P HA -0.077 nan 4.420 nan 0.000 0.260 127 P C 0.648 177.848 177.300 -0.166 0.000 1.172 127 P CA 0.261 63.219 63.100 -0.237 0.000 0.760 127 P CB 0.542 32.010 31.700 -0.386 0.000 0.773 128 S N 1.769 117.422 115.700 -0.077 0.000 2.507 128 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 128 S C 1.069 175.659 174.600 -0.017 0.000 0.988 128 S CA 1.102 59.280 58.200 -0.037 0.000 0.944 128 S CB -0.632 62.556 63.200 -0.020 0.000 0.762 128 S HN 0.498 nan 8.310 nan 0.000 0.526 129 D N 1.497 121.894 120.400 -0.005 0.000 2.328 129 D HA 0.353 4.993 4.640 -0.000 0.000 0.221 129 D C 0.582 176.924 176.300 0.070 0.000 1.072 129 D CA 0.094 54.119 54.000 0.041 0.000 0.850 129 D CB -0.336 40.507 40.800 0.071 0.000 0.922 129 D HN 0.499 nan 8.370 nan 0.000 0.516 130 A N 0.765 123.584 122.820 -0.002 0.000 2.462 130 A HA 0.524 4.844 4.320 -0.000 0.000 0.243 130 A C 0.679 178.311 177.584 0.081 0.000 1.076 130 A CA 0.107 52.172 52.037 0.047 0.000 0.773 130 A CB 0.156 19.017 19.000 -0.230 0.000 1.010 130 A HN 0.349 nan 8.150 nan 0.000 0.493 131 T N -0.744 113.890 114.554 0.134 0.000 2.883 131 T HA 0.621 4.971 4.350 -0.000 0.000 0.296 131 T C -0.478 174.286 174.700 0.107 0.000 1.117 131 T CA -0.026 62.126 62.100 0.086 0.000 1.006 131 T CB 1.285 70.192 68.868 0.064 0.000 1.191 131 T HN 1.025 nan 8.240 nan 0.000 0.508 135 V N 5.419 125.320 119.914 -0.021 0.000 2.567 135 V HA 0.765 4.885 4.120 -0.000 0.000 0.289 135 V C -1.371 174.863 176.094 0.234 0.000 1.049 135 V CA -0.252 62.007 62.300 -0.068 0.000 0.969 135 V CB 0.944 32.613 31.823 -0.256 0.000 0.995 135 V HN 0.714 nan 8.190 nan 0.000 0.471 136 Y N 3.824 124.203 120.300 0.132 0.000 2.644 136 Y HA 0.861 5.411 4.550 -0.000 0.000 0.338 136 Y C -1.419 174.630 175.900 0.248 0.000 1.119 136 Y CA -1.333 56.926 58.100 0.265 0.000 1.060 136 Y CB 1.856 40.445 38.460 0.215 0.000 1.294 136 Y HN 0.397 nan 8.280 nan 0.000 0.472 137 V N 2.142 122.322 119.914 0.445 0.000 2.577 137 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 137 V C -0.830 175.500 176.094 0.394 0.000 1.042 137 V CA -0.614 61.847 62.300 0.268 0.000 0.872 137 V CB 1.292 33.265 31.823 0.251 0.000 0.998 137 V HN 0.949 nan 8.190 nan 0.000 0.423 138 E N 2.286 122.605 120.200 0.198 0.000 2.459 138 E HA 0.793 5.143 4.350 -0.000 0.000 0.275 138 E C -0.911 175.654 176.600 -0.060 0.000 0.987 138 E CA -0.985 55.530 56.400 0.193 0.000 0.828 138 E CB 2.176 32.059 29.700 0.305 0.000 1.428 138 E HN 0.573 nan 8.360 nan 0.000 0.457 139 T N -3.065 111.430 114.554 -0.098 0.000 2.940 139 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 139 T C 0.758 175.390 174.700 -0.113 0.000 1.033 139 T CA -0.303 61.655 62.100 -0.236 0.000 1.033 139 T CB 1.651 70.288 68.868 -0.386 0.000 1.079 139 T HN 0.626 nan 8.240 nan 0.000 0.496 140 A N 0.450 123.189 122.820 -0.135 0.000 1.970 140 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 140 A C 1.225 178.772 177.584 -0.061 0.000 1.170 140 A CA 1.327 53.322 52.037 -0.070 0.000 0.645 140 A CB -0.556 18.400 19.000 -0.074 0.000 0.816 140 A HN 0.887 nan 8.150 nan 0.000 0.447 141 D N -1.003 119.334 120.400 -0.105 0.000 3.404 141 D HA 0.264 4.904 4.640 -0.000 0.000 0.329 141 D C -1.346 174.886 176.300 -0.113 0.000 1.421 141 D CA 0.118 54.067 54.000 -0.085 0.000 0.742 141 D CB 0.012 40.768 40.800 -0.074 0.000 1.290 141 D HN 0.485 nan 8.370 nan 0.000 0.600 142 D N -2.625 117.696 120.400 -0.133 0.000 2.692 142 D HA 0.371 5.011 4.640 -0.000 0.000 0.303 142 D C -0.110 176.116 176.300 -0.124 0.000 1.278 142 D CA -0.572 53.343 54.000 -0.142 0.000 0.852 142 D CB 0.524 41.200 40.800 -0.206 0.000 1.375 142 D HN -0.146 nan 8.370 nan 0.000 0.453 143 T N -2.012 112.474 114.554 -0.114 0.000 3.296 143 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 143 T C 0.882 175.538 174.700 -0.074 0.000 1.014 143 T CA -0.649 61.394 62.100 -0.095 0.000 0.920 143 T CB -1.028 67.777 68.868 -0.105 0.000 1.143 143 T HN 0.613 nan 8.240 nan 0.000 0.522 144 I N -0.699 119.818 120.570 -0.089 0.000 2.836 144 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 144 I C 0.103 176.241 176.117 0.034 0.000 1.174 144 I CA -0.591 60.674 61.300 -0.058 0.000 1.405 144 I CB 0.283 38.181 38.000 -0.169 0.000 1.385 144 I HN 0.047 nan 8.210 nan 0.000 0.594 145 N N 3.052 121.756 118.700 0.007 0.000 2.415 145 N HA 0.482 5.222 4.740 -0.000 0.000 0.248 145 N C -0.906 174.646 175.510 0.071 0.000 1.271 145 N CA -0.122 52.876 53.050 -0.087 0.000 0.913 145 N CB 0.668 39.072 38.487 -0.139 0.000 1.129 145 N HN 0.576 nan 8.380 nan 0.000 0.444 146 F N -1.169 118.653 119.950 -0.213 0.000 2.745 146 F HA 0.563 5.090 4.527 -0.000 0.000 0.316 146 F C -1.863 173.659 175.800 -0.464 0.000 1.155 146 F CA -1.248 56.706 58.000 -0.075 0.000 0.937 146 F CB 0.897 40.078 39.000 0.302 0.000 1.361 146 F HN 0.254 nan 8.300 nan 0.000 0.472 147 Y N 1.881 122.344 120.300 0.272 0.000 2.499 147 Y HA 0.752 5.302 4.550 -0.000 0.000 0.347 147 Y C -0.102 175.918 175.900 0.199 0.000 0.987 147 Y CA -1.314 56.849 58.100 0.105 0.000 1.044 147 Y CB 2.102 40.619 38.460 0.095 0.000 1.245 147 Y HN 0.758 nan 8.280 nan 0.000 0.461 148 I N -1.048 119.616 120.570 0.155 0.000 2.785 148 I HA 0.846 5.016 4.170 -0.000 0.000 0.302 148 I C -1.497 174.634 176.117 0.023 0.000 1.069 148 I CA -0.759 60.595 61.300 0.091 0.000 1.045 148 I CB 2.569 40.506 38.000 -0.105 0.000 1.236 148 I HN 0.401 nan 8.210 nan 0.000 0.429 149 D N 2.244 122.708 120.400 0.108 0.000 2.602 149 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 149 D C -0.801 175.591 176.300 0.153 0.000 1.209 149 D CA 0.235 54.328 54.000 0.155 0.000 0.831 149 D CB 1.800 42.503 40.800 -0.161 0.000 1.478 149 D HN 0.693 nan 8.370 nan 0.000 0.438 150 E N -0.505 119.817 120.200 0.204 0.000 2.252 150 E HA -0.171 4.179 4.350 -0.000 0.000 0.218 150 E C -0.892 175.817 176.600 0.181 0.000 1.253 150 E CA 0.655 57.158 56.400 0.171 0.000 0.705 150 E CB -1.647 28.124 29.700 0.119 0.000 1.172 150 E HN 0.460 nan 8.360 nan 0.000 0.369 151 A N 1.158 124.131 122.820 0.255 0.000 2.396 151 A HA 0.541 4.861 4.320 -0.000 0.000 0.279 151 A C 0.475 178.300 177.584 0.402 0.000 1.165 151 A CA 0.030 52.302 52.037 0.392 0.000 0.824 151 A CB 0.316 19.655 19.000 0.566 0.000 1.100 151 A HN 0.298 nan 8.150 nan 0.000 0.516 152 I N 1.904 122.561 120.570 0.144 0.000 2.582 152 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 152 I C 0.525 176.288 176.117 -0.591 0.000 1.066 152 I CA -0.510 60.571 61.300 -0.365 0.000 1.053 152 I CB 2.697 40.360 38.000 -0.562 0.000 1.241 152 I HN 0.678 nan 8.210 nan 0.000 0.421 153 G N 3.751 111.811 108.800 -1.234 0.000 2.544 153 G HA2 0.838 4.798 3.960 -0.000 0.000 0.313 153 G HA3 0.838 4.798 3.960 -0.000 0.000 0.313 153 G C -1.090 173.753 174.900 -0.095 0.000 1.316 153 G CA -0.341 44.385 45.100 -0.624 0.000 0.944 153 G HN 0.842 nan 8.290 nan 0.000 0.489 154 A N 1.376 124.212 122.820 0.026 0.000 2.529 154 A HA 0.868 5.188 4.320 -0.000 0.000 0.296 154 A C 0.189 177.931 177.584 0.264 0.000 1.205 154 A CA -0.037 52.084 52.037 0.139 0.000 0.671 154 A CB 0.653 19.712 19.000 0.098 0.000 1.301 154 A HN 2.185 nan 8.150 nan 0.000 0.450 155 V N -1.115 118.869 119.914 0.117 0.000 3.178 155 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 155 V C 0.801 176.950 176.094 0.092 0.000 1.107 155 V CA -0.188 62.201 62.300 0.148 0.000 1.195 155 V CB -0.049 31.777 31.823 0.005 0.000 0.993 155 V HN 2.188 nan 8.190 nan 0.000 0.493 156 A N 3.121 125.949 122.820 0.013 0.000 2.498 156 A HA 0.536 4.856 4.320 -0.000 0.000 0.239 156 A C 1.623 179.207 177.584 0.000 0.000 1.068 156 A CA 0.480 52.505 52.037 -0.020 0.000 0.766 156 A CB -0.533 18.416 19.000 -0.085 0.000 1.003 156 A HN 2.842 nan 8.150 nan 0.000 0.497 157 G N 0.984 109.789 108.800 0.008 0.000 2.234 157 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 157 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 157 G C 0.783 175.729 174.900 0.076 0.000 0.987 157 G CA 0.920 46.038 45.100 0.029 0.000 0.625 157 G HN 1.668 nan 8.290 nan 0.000 0.532 158 T N 0.985 115.592 114.554 0.090 0.000 2.891 158 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 158 T C 0.717 175.547 174.700 0.216 0.000 1.025 158 T CA 0.551 62.730 62.100 0.131 0.000 1.149 158 T CB 0.435 69.403 68.868 0.166 0.000 1.007 158 T HN 0.681 nan 8.240 nan 0.000 0.528 159 V N 7.701 127.721 119.914 0.176 0.000 2.465 159 V HA 0.514 4.634 4.120 -0.000 0.000 0.279 159 V C 0.487 176.663 176.094 0.136 0.000 1.045 159 V CA -0.305 62.109 62.300 0.190 0.000 0.938 159 V CB 1.018 32.910 31.823 0.114 0.000 0.986 159 V HN 0.774 nan 8.190 nan 0.000 0.467 160 I N 0.000 120.586 120.570 0.027 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.256 61.300 -0.074 0.000 1.566 160 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494