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 3a5n_1_S DATA FIRST_RESID 5 DATA SEQUENCE VEHPEFLKAG KEPGLQIWRV EKFDLVPVPT CLYGDFFTGD AYVILKTVQL DATA SEQUENCE RNGNLQYDLH YWLGNECSQD ESGAAAIFTV QLDDYLNGRA VQHREVQGFE DATA SEQUENCE SATFLGYFKS GLKYKKGGVA SGF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.079 176.094 -0.025 0.000 1.182 5 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 5 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 6 E N 1.785 121.928 120.200 -0.095 0.000 2.437 6 E HA 0.108 4.457 4.350 -0.002 0.000 0.189 6 E C 0.619 177.109 176.600 -0.182 0.000 1.054 6 E CA -0.241 56.114 56.400 -0.076 0.000 0.874 6 E CB 0.177 29.842 29.700 -0.058 0.000 1.011 6 E HN 0.698 nan 8.360 nan 0.000 0.474 7 H N 1.150 119.939 119.070 -0.468 0.000 3.107 7 H HA -0.015 4.539 4.556 -0.002 0.000 0.301 7 H C -1.797 173.350 175.328 -0.302 0.000 0.981 7 H CA -1.409 54.325 56.048 -0.523 0.000 1.443 7 H CB 1.069 30.230 29.762 -1.003 0.000 1.479 7 H HN -0.000 nan 8.280 nan 0.000 0.564 8 P HA -0.157 nan 4.420 nan 0.000 0.218 8 P C 1.147 178.557 177.300 0.183 0.000 1.146 8 P CA 1.057 64.148 63.100 -0.014 0.000 0.813 8 P CB 0.461 32.112 31.700 -0.082 0.000 0.778 9 E N -1.924 118.530 120.200 0.425 0.000 2.285 9 E HA -0.040 4.309 4.350 -0.002 0.000 0.194 9 E C 1.729 178.472 176.600 0.237 0.000 0.997 9 E CA 0.632 57.234 56.400 0.337 0.000 0.845 9 E CB -0.624 29.181 29.700 0.174 0.000 0.782 9 E HN 0.276 nan 8.360 nan 0.000 0.491 10 F N 0.910 120.718 119.950 -0.236 0.000 2.134 10 F HA -0.102 4.424 4.527 -0.003 0.000 0.299 10 F C 2.275 177.896 175.800 -0.300 0.000 1.097 10 F CA 0.601 58.278 58.000 -0.538 0.000 1.264 10 F CB -0.988 37.378 39.000 -1.057 0.000 1.001 10 F HN -0.009 nan 8.300 nan 0.000 0.479 11 L N -0.195 121.084 121.223 0.094 0.000 2.127 11 L HA -0.234 4.104 4.340 -0.002 0.000 0.211 11 L C 2.257 179.237 176.870 0.184 0.000 1.089 11 L CA 1.361 56.307 54.840 0.176 0.000 0.757 11 L CB -0.625 41.520 42.059 0.144 0.000 0.899 11 L HN 0.091 nan 8.230 nan 0.000 0.434 12 K N 0.208 120.722 120.400 0.190 0.000 2.296 12 K HA 0.122 4.440 4.320 -0.002 0.000 0.200 12 K C 0.914 177.655 176.600 0.235 0.000 1.048 12 K CA 0.437 56.852 56.287 0.213 0.000 0.966 12 K CB -0.023 32.625 32.500 0.248 0.000 0.754 12 K HN 0.215 nan 8.250 nan 0.000 0.466 13 A N 0.876 123.832 122.820 0.227 0.000 2.388 13 A HA 0.454 4.772 4.320 -0.002 0.000 0.257 13 A C 0.996 178.683 177.584 0.172 0.000 1.095 13 A CA 0.407 52.594 52.037 0.251 0.000 0.791 13 A CB -0.065 18.986 19.000 0.085 0.000 1.029 13 A HN 0.434 nan 8.150 nan 0.000 0.489 14 G N 1.389 110.313 108.800 0.206 0.000 2.283 14 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.280 14 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.280 14 G C 0.737 175.828 174.900 0.317 0.000 1.029 14 G CA 0.751 46.034 45.100 0.305 0.000 0.840 14 G HN 0.753 nan 8.290 nan 0.000 0.505 15 K N -0.085 120.441 120.400 0.210 0.000 2.186 15 K HA 0.067 4.385 4.320 -0.002 0.000 0.202 15 K C 1.121 177.797 176.600 0.127 0.000 1.052 15 K CA 1.546 57.931 56.287 0.163 0.000 0.965 15 K CB 0.295 32.872 32.500 0.129 0.000 0.746 15 K HN 0.871 nan 8.250 nan 0.000 0.457 16 E N 0.517 120.784 120.200 0.112 0.000 2.413 16 E HA 0.349 4.697 4.350 -0.002 0.000 0.277 16 E C -2.977 173.654 176.600 0.053 0.000 0.958 16 E CA -2.578 53.861 56.400 0.065 0.000 0.779 16 E CB 1.102 30.826 29.700 0.040 0.000 1.278 16 E HN -0.260 nan 8.360 nan 0.000 0.456 17 P HA 0.235 nan 4.420 nan 0.000 0.265 17 P C -0.066 177.222 177.300 -0.019 0.000 1.187 17 P CA 0.758 63.852 63.100 -0.009 0.000 0.766 17 P CB 0.455 32.138 31.700 -0.028 0.000 0.820 18 G N 0.644 109.418 108.800 -0.043 0.000 2.369 18 G HA2 0.298 4.257 3.960 -0.002 0.000 0.293 18 G HA3 0.298 4.257 3.960 -0.002 0.000 0.293 18 G C -2.487 172.358 174.900 -0.092 0.000 1.301 18 G CA -0.781 44.280 45.100 -0.064 0.000 0.913 18 G HN 0.634 nan 8.290 nan 0.000 0.540 19 L N -0.041 121.129 121.223 -0.089 0.000 2.362 19 L HA 0.836 5.175 4.340 -0.002 0.000 0.275 19 L C -0.296 176.559 176.870 -0.025 0.000 0.998 19 L CA -0.363 54.397 54.840 -0.134 0.000 0.820 19 L CB 1.919 43.841 42.059 -0.228 0.000 1.270 19 L HN 0.699 nan 8.230 nan 0.000 0.415 20 Q N 5.455 125.158 119.800 -0.161 0.000 2.347 20 Q HA 0.680 5.018 4.340 -0.002 0.000 0.271 20 Q C -1.477 174.112 176.000 -0.686 0.000 1.064 20 Q CA -0.492 55.085 55.803 -0.377 0.000 0.800 20 Q CB 2.983 31.403 28.738 -0.531 0.000 1.304 20 Q HN 0.577 nan 8.270 nan 0.000 0.438 21 I N 1.416 121.484 120.570 -0.836 0.000 2.533 21 I HA 0.510 4.679 4.170 -0.002 0.000 0.290 21 I C -0.937 174.916 176.117 -0.441 0.000 1.056 21 I CA -0.735 60.203 61.300 -0.602 0.000 1.057 21 I CB 1.577 39.081 38.000 -0.827 0.000 1.240 21 I HN 0.400 nan 8.210 nan 0.000 0.423 22 W N 4.447 125.850 121.300 0.170 0.000 2.864 22 W HA 0.570 5.228 4.660 -0.002 0.000 0.343 22 W C -0.305 176.353 176.519 0.233 0.000 1.109 22 W CA -0.768 56.672 57.345 0.157 0.000 1.192 22 W CB 2.336 31.830 29.460 0.056 0.000 1.426 22 W HN 0.348 nan 8.180 nan 0.000 0.529 23 R N 0.976 121.667 120.500 0.319 0.000 2.589 23 R HA 0.539 4.877 4.340 -0.002 0.000 0.293 23 R C -0.965 175.354 176.300 0.032 0.000 0.963 23 R CA -0.559 55.534 56.100 -0.012 0.000 0.905 23 R CB 1.916 32.093 30.300 -0.204 0.000 1.144 23 R HN 0.265 nan 8.270 nan 0.000 0.459 24 V N 4.161 124.074 119.914 -0.003 0.000 2.479 24 V HA 0.108 4.226 4.120 -0.002 0.000 0.281 24 V C -0.283 175.800 176.094 -0.018 0.000 1.031 24 V CA 0.477 62.816 62.300 0.064 0.000 1.038 24 V CB 0.954 32.843 31.823 0.109 0.000 0.981 24 V HN 0.802 nan 8.190 nan 0.000 0.478 25 E N 4.822 125.028 120.200 0.011 0.000 2.316 25 E HA 0.373 4.722 4.350 -0.002 0.000 0.254 25 E C -0.688 175.894 176.600 -0.029 0.000 0.902 25 E CA -0.871 55.510 56.400 -0.032 0.000 0.801 25 E CB 1.264 30.961 29.700 -0.004 0.000 1.270 25 E HN 0.589 nan 8.360 nan 0.000 0.414 26 K N 2.032 122.343 120.400 -0.148 0.000 3.451 26 K HA -0.241 4.077 4.320 -0.002 0.000 0.273 26 K C -0.604 175.991 176.600 -0.009 0.000 0.944 26 K CA 0.678 56.839 56.287 -0.209 0.000 0.734 26 K CB -1.619 30.840 32.500 -0.068 0.000 1.437 26 K HN 0.810 nan 8.250 nan 0.000 0.454 27 F N -3.263 116.712 119.950 0.041 0.000 2.840 27 F HA -0.306 4.220 4.527 -0.003 0.000 0.310 27 F C 0.641 176.599 175.800 0.264 0.000 0.688 27 F CA 0.935 58.982 58.000 0.077 0.000 1.286 27 F CB -0.773 38.227 39.000 0.001 0.000 1.612 27 F HN 0.451 nan 8.300 nan 0.000 0.335 28 D N 0.371 120.998 120.400 0.379 0.000 2.423 28 D HA 0.560 5.199 4.640 -0.002 0.000 0.235 28 D C -0.991 175.326 176.300 0.029 0.000 1.011 28 D CA -0.374 53.793 54.000 0.279 0.000 0.963 28 D CB 1.733 42.647 40.800 0.190 0.000 1.349 28 D HN 0.041 nan 8.370 nan 0.000 0.508 29 L N 2.335 123.352 121.223 -0.342 0.000 2.280 29 L HA 0.485 4.824 4.340 -0.002 0.000 0.287 29 L C -1.153 175.656 176.870 -0.102 0.000 1.023 29 L CA -0.713 53.806 54.840 -0.536 0.000 0.819 29 L CB 1.268 42.570 42.059 -1.261 0.000 1.212 29 L HN 0.195 nan 8.230 nan 0.000 0.420 30 V N 6.270 126.256 119.914 0.121 0.000 2.531 30 V HA 0.424 4.542 4.120 -0.002 0.000 0.301 30 V C -2.121 174.182 176.094 0.349 0.000 1.034 30 V CA -1.601 60.834 62.300 0.226 0.000 0.865 30 V CB 1.989 33.896 31.823 0.140 0.000 0.995 30 V HN 0.624 nan 8.190 nan 0.000 0.424 31 P HA 0.213 nan 4.420 nan 0.000 0.272 31 P C -0.598 176.786 177.300 0.140 0.000 1.230 31 P CA -0.056 63.158 63.100 0.191 0.000 0.788 31 P CB 1.052 32.827 31.700 0.124 0.000 0.949 32 V N 3.633 123.613 119.914 0.111 0.000 2.481 32 V HA 0.253 4.371 4.120 -0.002 0.000 0.286 32 V C -1.973 174.235 176.094 0.189 0.000 1.042 32 V CA -1.905 60.507 62.300 0.187 0.000 0.928 32 V CB 0.727 32.665 31.823 0.191 0.000 0.986 32 V HN 0.547 nan 8.190 nan 0.000 0.462 33 P HA 0.062 nan 4.420 nan 0.000 0.263 33 P C 1.144 178.401 177.300 -0.072 0.000 1.195 33 P CA 0.139 63.245 63.100 0.011 0.000 0.762 33 P CB 0.351 32.058 31.700 0.011 0.000 0.799 34 T N -0.513 113.851 114.554 -0.316 0.000 2.778 34 T HA -0.261 4.087 4.350 -0.002 0.000 0.269 34 T C 1.523 175.949 174.700 -0.456 0.000 1.050 34 T CA 1.664 63.291 62.100 -0.788 0.000 1.137 34 T CB -1.489 66.981 68.868 -0.663 0.000 0.860 34 T HN 0.609 nan 8.240 nan 0.000 0.468 35 C N 0.278 119.443 119.300 -0.224 0.000 2.539 35 C HA 0.469 4.928 4.460 -0.002 0.000 0.271 35 C C 1.994 176.929 174.990 -0.091 0.000 1.412 35 C CA -0.647 58.286 59.018 -0.142 0.000 1.729 35 C CB -1.868 25.811 27.740 -0.102 0.000 1.739 35 C HN 0.550 nan 8.230 nan 0.000 0.570 36 L N -1.784 119.407 121.223 -0.055 0.000 2.766 36 L HA 0.313 4.652 4.340 -0.002 0.000 0.242 36 L C 0.211 177.043 176.870 -0.063 0.000 1.136 36 L CA -0.525 54.277 54.840 -0.063 0.000 0.933 36 L CB -0.450 41.578 42.059 -0.051 0.000 1.241 36 L HN 0.153 nan 8.230 nan 0.000 0.522 37 Y N 1.580 121.752 120.300 -0.213 0.000 2.810 37 Y HA 0.167 4.715 4.550 -0.002 0.000 0.332 37 Y C 1.572 177.313 175.900 -0.265 0.000 1.243 37 Y CA 0.986 58.951 58.100 -0.225 0.000 1.537 37 Y CB 0.028 38.422 38.460 -0.109 0.000 1.265 37 Y HN 0.278 nan 8.280 nan 0.000 0.572 38 G N 2.457 110.992 108.800 -0.442 0.000 2.234 38 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.235 38 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.235 38 G C -0.289 174.161 174.900 -0.750 0.000 0.997 38 G CA -0.012 44.697 45.100 -0.651 0.000 0.623 38 G HN 0.539 nan 8.290 nan 0.000 0.514 39 D N 0.772 120.740 120.400 -0.720 0.000 2.412 39 D HA 0.591 5.229 4.640 -0.002 0.000 0.224 39 D C -0.447 175.390 176.300 -0.771 0.000 1.093 39 D CA -0.054 53.602 54.000 -0.573 0.000 0.850 39 D CB 0.302 40.862 40.800 -0.401 0.000 1.046 39 D HN 0.168 nan 8.370 nan 0.000 0.507 40 F N 1.543 121.175 119.950 -0.530 0.000 2.427 40 F HA 0.362 4.888 4.527 -0.002 0.000 0.346 40 F C 0.544 176.259 175.800 -0.141 0.000 1.120 40 F CA -1.036 56.599 58.000 -0.609 0.000 1.033 40 F CB 0.886 39.188 39.000 -1.163 0.000 1.126 40 F HN 0.171 nan 8.300 nan 0.000 0.462 41 F N 2.049 122.247 119.950 0.413 0.000 2.533 41 F HA 0.029 4.554 4.527 -0.003 0.000 0.378 41 F C 1.858 177.979 175.800 0.534 0.000 1.070 41 F CA -0.127 58.121 58.000 0.414 0.000 1.172 41 F CB 0.782 40.001 39.000 0.365 0.000 1.085 41 F HN 0.600 nan 8.300 nan 0.000 0.552 42 T N -0.803 114.092 114.554 0.569 0.000 3.051 42 T HA -0.061 4.288 4.350 -0.002 0.000 0.269 42 T C 1.864 176.731 174.700 0.279 0.000 1.127 42 T CA 0.769 63.114 62.100 0.407 0.000 1.107 42 T CB -0.249 68.723 68.868 0.173 0.000 0.898 42 T HN 0.696 nan 8.240 nan 0.000 0.517 43 G N 0.301 109.284 108.800 0.306 0.000 3.088 43 G HA2 0.258 4.216 3.960 -0.002 0.000 0.212 43 G HA3 0.258 4.216 3.960 -0.002 0.000 0.212 43 G C -0.293 174.699 174.900 0.152 0.000 1.173 43 G CA -0.261 44.940 45.100 0.169 0.000 0.779 43 G HN 0.428 nan 8.290 nan 0.000 0.540 44 D N -1.015 119.561 120.400 0.295 0.000 2.531 44 D HA 0.696 5.335 4.640 -0.002 0.000 0.244 44 D C -0.522 175.965 176.300 0.312 0.000 1.090 44 D CA -0.274 53.854 54.000 0.213 0.000 0.989 44 D CB 1.980 42.868 40.800 0.146 0.000 1.433 44 D HN 0.077 nan 8.370 nan 0.000 0.492 45 A N 0.470 123.376 122.820 0.144 0.000 2.374 45 A HA 0.747 5.066 4.320 -0.002 0.000 0.317 45 A C -1.662 176.061 177.584 0.231 0.000 1.094 45 A CA -0.471 51.745 52.037 0.298 0.000 0.765 45 A CB 0.895 20.009 19.000 0.190 0.000 1.268 45 A HN 0.460 nan 8.150 nan 0.000 0.438 46 Y N -0.206 120.409 120.300 0.526 0.000 2.576 46 Y HA 0.587 5.135 4.550 -0.002 0.000 0.346 46 Y C -0.243 175.972 175.900 0.524 0.000 1.018 46 Y CA -0.846 57.573 58.100 0.531 0.000 1.050 46 Y CB 2.504 41.360 38.460 0.660 0.000 1.280 46 Y HN 0.431 nan 8.280 nan 0.000 0.474 47 V N 3.857 124.182 119.914 0.684 0.000 2.487 47 V HA 0.483 4.602 4.120 -0.002 0.000 0.298 47 V C -0.908 175.618 176.094 0.720 0.000 1.028 47 V CA -0.657 62.025 62.300 0.636 0.000 0.860 47 V CB 1.400 33.497 31.823 0.457 0.000 0.991 47 V HN 0.466 nan 8.190 nan 0.000 0.427 48 I N 5.828 126.804 120.570 0.676 0.000 2.433 48 I HA 0.516 4.684 4.170 -0.002 0.000 0.292 48 I C -0.700 175.758 176.117 0.568 0.000 1.001 48 I CA -0.488 61.162 61.300 0.583 0.000 1.119 48 I CB 1.787 40.210 38.000 0.704 0.000 1.289 48 I HN 0.429 nan 8.210 nan 0.000 0.438 49 L N 6.807 128.284 121.223 0.422 0.000 2.319 49 L HA 0.611 4.950 4.340 -0.002 0.000 0.281 49 L C -0.594 176.390 176.870 0.191 0.000 1.005 49 L CA -0.713 54.358 54.840 0.385 0.000 0.828 49 L CB 0.995 43.323 42.059 0.449 0.000 1.227 49 L HN 0.489 nan 8.230 nan 0.000 0.415 50 K N 3.078 123.589 120.400 0.186 0.000 2.263 50 K HA 0.562 4.880 4.320 -0.002 0.000 0.272 50 K C -1.050 175.597 176.600 0.078 0.000 1.033 50 K CA -0.072 56.166 56.287 -0.080 0.000 0.884 50 K CB 0.935 33.158 32.500 -0.463 0.000 1.107 50 K HN 0.671 nan 8.250 nan 0.000 0.460 51 T N 3.987 118.573 114.554 0.054 0.000 2.756 51 T HA 0.393 4.741 4.350 -0.002 0.000 0.290 51 T C -0.820 173.861 174.700 -0.032 0.000 0.985 51 T CA -0.624 61.529 62.100 0.089 0.000 0.955 51 T CB 0.897 69.876 68.868 0.184 0.000 0.930 51 T HN 0.287 nan 8.240 nan 0.000 0.451 52 V N 3.651 123.525 119.914 -0.067 0.000 2.581 52 V HA 0.451 4.570 4.120 -0.002 0.000 0.303 52 V C -0.078 175.965 176.094 -0.085 0.000 1.041 52 V CA -0.916 61.344 62.300 -0.066 0.000 0.907 52 V CB 2.038 33.838 31.823 -0.039 0.000 0.994 52 V HN 0.791 nan 8.190 nan 0.000 0.442 53 Q N 3.580 123.343 119.800 -0.062 0.000 2.314 53 Q HA 0.463 4.802 4.340 -0.002 0.000 0.259 53 Q C -0.984 174.990 176.000 -0.043 0.000 0.951 53 Q CA -0.590 55.178 55.803 -0.058 0.000 0.909 53 Q CB 1.111 29.823 28.738 -0.042 0.000 1.236 53 Q HN 0.527 nan 8.270 nan 0.000 0.444 54 L N 3.556 124.753 121.223 -0.043 0.000 2.475 54 L HA 0.195 4.533 4.340 -0.002 0.000 0.253 54 L C 1.862 178.720 176.870 -0.020 0.000 1.198 54 L CA 0.548 55.372 54.840 -0.026 0.000 0.814 54 L CB 0.175 42.220 42.059 -0.023 0.000 1.134 54 L HN 0.881 nan 8.230 nan 0.000 0.478 55 R N 1.618 122.110 120.500 -0.013 0.000 2.165 55 R HA -0.266 4.072 4.340 -0.002 0.000 0.254 55 R C 1.346 177.639 176.300 -0.011 0.000 1.153 55 R CA 2.637 58.730 56.100 -0.010 0.000 0.971 55 R CB -0.488 29.808 30.300 -0.006 0.000 0.878 55 R HN 0.754 nan 8.270 nan 0.000 0.449 56 N N -0.459 118.234 118.700 -0.012 0.000 2.132 56 N HA -0.139 4.600 4.740 -0.002 0.000 0.191 56 N C 1.307 176.809 175.510 -0.014 0.000 1.015 56 N CA 1.080 54.123 53.050 -0.012 0.000 0.864 56 N CB -0.191 38.288 38.487 -0.014 0.000 1.006 56 N HN 0.650 nan 8.380 nan 0.000 0.430 57 G N 0.406 109.195 108.800 -0.019 0.000 2.213 57 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.226 57 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.226 57 G C -0.237 174.645 174.900 -0.031 0.000 0.992 57 G CA -0.349 44.739 45.100 -0.021 0.000 0.632 57 G HN 0.365 nan 8.290 nan 0.000 0.511 58 N N 0.581 119.259 118.700 -0.036 0.000 2.483 58 N HA 0.365 5.104 4.740 -0.002 0.000 0.264 58 N C -0.255 175.199 175.510 -0.093 0.000 1.197 58 N CA -0.432 52.587 53.050 -0.052 0.000 0.927 58 N CB 0.647 39.108 38.487 -0.043 0.000 1.065 58 N HN 0.106 nan 8.380 nan 0.000 0.461 59 L N 2.451 123.590 121.223 -0.139 0.000 2.360 59 L HA 0.116 4.455 4.340 -0.002 0.000 0.276 59 L C 0.310 176.910 176.870 -0.449 0.000 1.121 59 L CA 0.561 55.231 54.840 -0.282 0.000 0.845 59 L CB 0.765 42.645 42.059 -0.299 0.000 1.143 59 L HN 0.562 nan 8.230 nan 0.000 0.452 60 Q N 3.655 123.184 119.800 -0.451 0.000 2.394 60 Q HA 0.472 4.811 4.340 -0.002 0.000 0.273 60 Q C -1.965 173.822 176.000 -0.355 0.000 1.089 60 Q CA -0.685 54.916 55.803 -0.336 0.000 0.812 60 Q CB 1.677 30.348 28.738 -0.112 0.000 1.353 60 Q HN 0.555 nan 8.270 nan 0.000 0.438 61 Y N 1.396 121.747 120.300 0.086 0.000 2.373 61 Y HA 0.388 4.937 4.550 -0.002 0.000 0.336 61 Y C -1.156 174.835 175.900 0.152 0.000 0.979 61 Y CA -0.897 57.269 58.100 0.109 0.000 1.080 61 Y CB 2.404 40.920 38.460 0.095 0.000 1.190 61 Y HN 0.675 nan 8.280 nan 0.000 0.446 62 D N 3.022 123.655 120.400 0.388 0.000 2.629 62 D HA 0.472 5.110 4.640 -0.002 0.000 0.250 62 D C -1.666 174.904 176.300 0.450 0.000 1.126 62 D CA -0.421 53.831 54.000 0.420 0.000 0.852 62 D CB 2.001 43.133 40.800 0.554 0.000 1.335 62 D HN 0.171 nan 8.370 nan 0.000 0.518 63 L N 3.618 125.031 121.223 0.316 0.000 2.343 63 L HA 0.378 4.716 4.340 -0.002 0.000 0.278 63 L C -1.345 175.735 176.870 0.350 0.000 0.996 63 L CA -0.544 54.509 54.840 0.355 0.000 0.831 63 L CB 0.950 43.140 42.059 0.217 0.000 1.232 63 L HN 0.536 nan 8.230 nan 0.000 0.413 64 H N 5.169 124.541 119.070 0.503 0.000 2.489 64 H HA 0.372 4.926 4.556 -0.002 0.000 0.343 64 H C -1.304 174.265 175.328 0.402 0.000 1.086 64 H CA -0.477 55.809 56.048 0.395 0.000 1.198 64 H CB 1.499 31.485 29.762 0.373 0.000 1.490 64 H HN 0.595 nan 8.280 nan 0.000 0.504 65 Y N 0.278 120.747 120.300 0.281 0.000 2.331 65 Y HA 0.293 4.842 4.550 -0.003 0.000 0.338 65 Y C -0.824 175.187 175.900 0.184 0.000 0.976 65 Y CA -1.405 56.853 58.100 0.263 0.000 1.137 65 Y CB 0.898 39.473 38.460 0.192 0.000 1.172 65 Y HN 0.530 nan 8.280 nan 0.000 0.478 66 W N 7.143 128.482 121.300 0.064 0.000 2.391 66 W HA 0.666 5.325 4.660 -0.002 0.000 0.311 66 W C -1.869 174.673 176.519 0.038 0.000 1.087 66 W CA -1.213 56.051 57.345 -0.135 0.000 1.209 66 W CB 1.146 30.438 29.460 -0.280 0.000 1.273 66 W HN 0.591 nan 8.180 nan 0.000 0.482 67 L N 7.649 128.474 121.223 -0.663 0.000 2.294 67 L HA 0.476 4.815 4.340 -0.002 0.000 0.283 67 L C 1.034 177.299 176.870 -1.008 0.000 1.015 67 L CA -1.126 53.408 54.840 -0.510 0.000 0.831 67 L CB 0.846 42.741 42.059 -0.273 0.000 1.217 67 L HN 0.660 nan 8.230 nan 0.000 0.420 68 G N 1.212 109.562 108.800 -0.750 0.000 2.353 68 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.239 68 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.239 68 G C 0.813 175.540 174.900 -0.287 0.000 1.295 68 G CA -0.091 44.723 45.100 -0.476 0.000 0.884 68 G HN 0.835 nan 8.290 nan 0.000 0.537 69 N N 1.097 119.647 118.700 -0.249 0.000 2.192 69 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 69 N C 1.597 177.068 175.510 -0.066 0.000 1.013 69 N CA 1.880 54.845 53.050 -0.141 0.000 0.863 69 N CB 0.111 38.538 38.487 -0.099 0.000 0.990 69 N HN 0.620 nan 8.380 nan 0.000 0.430 70 E N -0.746 119.439 120.200 -0.025 0.000 2.558 70 E HA 0.172 4.521 4.350 -0.002 0.000 0.205 70 E C -0.238 176.370 176.600 0.013 0.000 1.006 70 E CA -0.310 56.093 56.400 0.006 0.000 0.961 70 E CB 0.006 29.726 29.700 0.032 0.000 1.044 70 E HN 0.464 nan 8.360 nan 0.000 0.465 71 C N 0.707 120.008 119.300 0.002 0.000 2.652 71 C HA 0.572 5.030 4.460 -0.002 0.000 0.412 71 C C 1.094 176.079 174.990 -0.008 0.000 1.294 71 C CA -1.184 57.838 59.018 0.007 0.000 2.127 71 C CB 0.201 27.952 27.740 0.018 0.000 2.691 71 C HN 0.343 nan 8.230 nan 0.000 0.615 72 S N 2.003 117.690 115.700 -0.021 0.000 2.632 72 S HA 0.182 4.650 4.470 -0.002 0.000 0.267 72 S C 0.847 175.439 174.600 -0.013 0.000 1.276 72 S CA -0.182 58.017 58.200 -0.002 0.000 0.998 72 S CB 0.858 64.052 63.200 -0.010 0.000 0.953 72 S HN 0.970 nan 8.310 nan 0.000 0.547 73 Q N 0.954 120.797 119.800 0.072 0.000 2.135 73 Q HA -0.239 4.100 4.340 -0.002 0.000 0.204 73 Q C 1.642 177.623 176.000 -0.032 0.000 0.981 73 Q CA 2.148 58.006 55.803 0.091 0.000 0.856 73 Q CB -0.330 28.560 28.738 0.252 0.000 0.902 73 Q HN 0.922 nan 8.270 nan 0.000 0.425 74 D N -0.485 119.728 120.400 -0.311 0.000 2.144 74 D HA -0.216 4.423 4.640 -0.002 0.000 0.200 74 D C 1.266 177.368 176.300 -0.330 0.000 0.978 74 D CA 1.279 54.943 54.000 -0.561 0.000 0.833 74 D CB -0.304 39.654 40.800 -1.402 0.000 0.961 74 D HN 0.447 nan 8.370 nan 0.000 0.470 75 E N 0.658 120.691 120.200 -0.278 0.000 2.047 75 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 75 E C 2.460 179.036 176.600 -0.040 0.000 0.987 75 E CA 1.682 57.993 56.400 -0.149 0.000 0.799 75 E CB 0.040 29.673 29.700 -0.112 0.000 0.752 75 E HN 0.434 nan 8.360 nan 0.000 0.449 76 S N 0.192 115.879 115.700 -0.022 0.000 2.387 76 S HA -0.032 4.436 4.470 -0.002 0.000 0.226 76 S C 2.206 176.812 174.600 0.011 0.000 1.026 76 S CA 0.708 58.928 58.200 0.033 0.000 0.972 76 S CB -0.569 62.647 63.200 0.027 0.000 0.814 76 S HN 0.314 nan 8.310 nan 0.000 0.477 77 G N 2.004 110.789 108.800 -0.026 0.000 2.459 77 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.217 77 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.217 77 G C 1.691 176.521 174.900 -0.118 0.000 1.183 77 G CA 1.013 46.080 45.100 -0.055 0.000 0.776 77 G HN 0.751 nan 8.290 nan 0.000 0.552 78 A N 1.119 123.866 122.820 -0.122 0.000 1.902 78 A HA 0.260 4.579 4.320 -0.002 0.000 0.217 78 A C 2.831 180.309 177.584 -0.176 0.000 1.181 78 A CA 2.333 54.213 52.037 -0.261 0.000 0.623 78 A CB -0.831 18.078 19.000 -0.153 0.000 0.818 78 A HN 0.865 nan 8.150 nan 0.000 0.443 79 A N -0.169 122.671 122.820 0.034 0.000 1.933 79 A HA 0.140 4.458 4.320 -0.002 0.000 0.218 79 A C 2.483 180.012 177.584 -0.091 0.000 1.175 79 A CA 2.125 54.253 52.037 0.151 0.000 0.628 79 A CB -0.941 18.219 19.000 0.267 0.000 0.814 79 A HN 1.038 nan 8.150 nan 0.000 0.444 80 A N -0.089 122.560 122.820 -0.286 0.000 1.898 80 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 80 A C 2.118 179.469 177.584 -0.388 0.000 1.181 80 A CA 1.498 53.147 52.037 -0.647 0.000 0.620 80 A CB -0.551 18.186 19.000 -0.439 0.000 0.819 80 A HN 0.499 nan 8.150 nan 0.000 0.442 81 I N -1.836 118.573 120.570 -0.268 0.000 2.233 81 I HA -0.198 3.971 4.170 -0.002 0.000 0.243 81 I C 2.278 178.325 176.117 -0.116 0.000 1.093 81 I CA 1.170 62.337 61.300 -0.221 0.000 1.380 81 I CB -0.476 37.358 38.000 -0.278 0.000 1.067 81 I HN 0.325 nan 8.210 nan 0.000 0.413 82 F N 0.998 120.907 119.950 -0.068 0.000 2.154 82 F HA -0.271 4.255 4.527 -0.002 0.000 0.301 82 F C 2.717 178.463 175.800 -0.091 0.000 1.087 82 F CA 1.406 59.385 58.000 -0.036 0.000 1.274 82 F CB -0.590 38.382 39.000 -0.046 0.000 1.009 82 F HN 0.046 nan 8.300 nan 0.000 0.485 83 T N -0.273 114.308 114.554 0.046 0.000 2.708 83 T HA -0.152 4.196 4.350 -0.002 0.000 0.266 83 T C 2.100 176.775 174.700 -0.041 0.000 1.037 83 T CA 1.336 63.424 62.100 -0.020 0.000 1.146 83 T CB -0.501 68.309 68.868 -0.096 0.000 0.865 83 T HN 0.014 nan 8.240 nan 0.000 0.435 84 V N 1.652 121.529 119.914 -0.061 0.000 2.332 84 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 84 V C 2.593 178.696 176.094 0.015 0.000 1.055 84 V CA 1.676 63.955 62.300 -0.034 0.000 1.038 84 V CB -0.706 31.087 31.823 -0.050 0.000 0.651 84 V HN 0.532 nan 8.190 nan 0.000 0.450 85 Q N -0.595 119.247 119.800 0.070 0.000 2.046 85 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 85 Q C 2.409 178.485 176.000 0.127 0.000 0.975 85 Q CA 1.441 57.354 55.803 0.184 0.000 0.836 85 Q CB -0.240 28.708 28.738 0.350 0.000 0.896 85 Q HN 0.514 nan 8.270 nan 0.000 0.428 86 L N 0.915 122.031 121.223 -0.178 0.000 2.042 86 L HA -0.251 4.087 4.340 -0.002 0.000 0.210 86 L C 2.244 178.990 176.870 -0.206 0.000 1.076 86 L CA 1.287 55.798 54.840 -0.548 0.000 0.749 86 L CB -0.409 41.261 42.059 -0.647 0.000 0.893 86 L HN 0.327 nan 8.230 nan 0.000 0.432 87 D N 0.063 120.404 120.400 -0.099 0.000 2.084 87 D HA -0.218 4.421 4.640 -0.002 0.000 0.194 87 D C 1.717 178.011 176.300 -0.010 0.000 0.990 87 D CA 1.385 55.357 54.000 -0.047 0.000 0.826 87 D CB -0.019 40.771 40.800 -0.017 0.000 0.971 87 D HN 0.205 nan 8.370 nan 0.000 0.453 88 D N -0.947 119.468 120.400 0.025 0.000 2.158 88 D HA -0.208 4.431 4.640 -0.002 0.000 0.197 88 D C 1.833 178.175 176.300 0.070 0.000 0.995 88 D CA 0.776 54.807 54.000 0.051 0.000 0.846 88 D CB -0.537 40.312 40.800 0.081 0.000 0.941 88 D HN 0.401 nan 8.370 nan 0.000 0.456 89 Y N 0.625 120.910 120.300 -0.025 0.000 2.314 89 Y HA 0.020 4.568 4.550 -0.003 0.000 0.293 89 Y C 1.545 177.412 175.900 -0.054 0.000 1.129 89 Y CA 0.901 59.001 58.100 0.000 0.000 1.201 89 Y CB 0.037 38.515 38.460 0.030 0.000 0.999 89 Y HN -0.103 nan 8.280 nan 0.000 0.541 90 L N 1.409 122.611 121.223 -0.036 0.000 2.805 90 L HA 0.115 4.453 4.340 -0.002 0.000 0.237 90 L C -0.119 176.722 176.870 -0.048 0.000 1.252 90 L CA 0.199 54.970 54.840 -0.114 0.000 1.064 90 L CB -1.011 40.886 42.059 -0.269 0.000 1.361 90 L HN 0.338 nan 8.230 nan 0.000 0.474 91 N N 0.205 118.871 118.700 -0.056 0.000 2.693 91 N HA -0.249 4.489 4.740 -0.002 0.000 0.249 91 N C 1.077 176.595 175.510 0.013 0.000 1.119 91 N CA 0.642 53.680 53.050 -0.020 0.000 0.717 91 N CB -1.138 37.344 38.487 -0.009 0.000 1.071 91 N HN 0.634 nan 8.380 nan 0.000 0.555 92 G N -0.914 107.895 108.800 0.014 0.000 2.148 92 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.254 92 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.254 92 G C 0.878 175.809 174.900 0.051 0.000 0.981 92 G CA 0.690 45.805 45.100 0.025 0.000 0.670 92 G HN 0.564 nan 8.290 nan 0.000 0.528 93 R N 0.311 120.863 120.500 0.086 0.000 2.236 93 R HA 0.403 4.742 4.340 -0.002 0.000 0.208 93 R C 1.756 178.181 176.300 0.208 0.000 1.036 93 R CA 0.667 56.862 56.100 0.159 0.000 1.001 93 R CB 0.085 30.533 30.300 0.248 0.000 0.896 93 R HN 0.622 nan 8.270 nan 0.000 0.464 94 A N 1.463 124.379 122.820 0.161 0.000 2.488 94 A HA 0.245 4.563 4.320 -0.002 0.000 0.249 94 A C 0.208 177.839 177.584 0.078 0.000 1.083 94 A CA -0.281 51.851 52.037 0.158 0.000 0.768 94 A CB 0.454 19.503 19.000 0.082 0.000 1.017 94 A HN -0.008 nan 8.150 nan 0.000 0.496 95 V N 4.073 124.029 119.914 0.069 0.000 2.530 95 V HA 0.139 4.258 4.120 -0.002 0.000 0.282 95 V C 0.471 176.404 176.094 -0.268 0.000 1.048 95 V CA -0.045 62.201 62.300 -0.089 0.000 0.997 95 V CB 0.746 32.529 31.823 -0.067 0.000 0.987 95 V HN 0.957 nan 8.190 nan 0.000 0.477 96 Q N 4.182 123.793 119.800 -0.315 0.000 2.241 96 Q HA 0.488 4.827 4.340 -0.002 0.000 0.254 96 Q C -0.944 174.788 176.000 -0.446 0.000 0.917 96 Q CA -0.461 55.224 55.803 -0.198 0.000 0.919 96 Q CB 1.421 30.163 28.738 0.006 0.000 1.237 96 Q HN 0.770 nan 8.270 nan 0.000 0.434 97 H N 1.477 120.510 119.070 -0.061 0.000 2.759 97 H HA 0.307 4.861 4.556 -0.002 0.000 0.354 97 H C -0.950 174.147 175.328 -0.385 0.000 1.074 97 H CA -0.724 55.216 56.048 -0.180 0.000 1.226 97 H CB 1.797 31.389 29.762 -0.283 0.000 1.648 97 H HN 0.457 nan 8.280 nan 0.000 0.529 98 R N 2.372 122.629 120.500 -0.404 0.000 2.234 98 R HA 0.115 4.453 4.340 -0.002 0.000 0.324 98 R C -0.784 175.224 176.300 -0.486 0.000 1.054 98 R CA -0.385 55.168 56.100 -0.912 0.000 0.912 98 R CB 0.584 30.585 30.300 -0.497 0.000 1.030 98 R HN 0.559 nan 8.270 nan 0.000 0.455 99 E N 4.502 124.384 120.200 -0.530 0.000 2.145 99 E HA 0.190 4.538 4.350 -0.002 0.000 0.262 99 E C -0.901 175.404 176.600 -0.491 0.000 0.883 99 E CA -0.651 55.502 56.400 -0.411 0.000 0.748 99 E CB 2.062 31.413 29.700 -0.582 0.000 1.140 99 E HN 0.313 nan 8.360 nan 0.000 0.417 100 V N 3.116 122.826 119.914 -0.341 0.000 2.439 100 V HA 0.106 4.224 4.120 -0.002 0.000 0.282 100 V C 0.687 176.571 176.094 -0.351 0.000 1.039 100 V CA -0.725 61.350 62.300 -0.375 0.000 0.913 100 V CB 1.463 33.180 31.823 -0.178 0.000 0.983 100 V HN 0.631 nan 8.190 nan 0.000 0.460 101 Q N 3.245 122.635 119.800 -0.682 0.000 2.368 101 Q HA 0.134 4.473 4.340 -0.002 0.000 0.331 101 Q C 1.190 177.145 176.000 -0.075 0.000 1.086 101 Q CA 1.333 56.891 55.803 -0.409 0.000 1.031 101 Q CB 0.075 28.419 28.738 -0.656 0.000 1.125 101 Q HN 1.245 nan 8.270 nan 0.000 0.389 102 G N 3.441 112.262 108.800 0.035 0.000 2.217 102 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.246 102 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.246 102 G C 0.053 174.536 174.900 -0.695 0.000 0.990 102 G CA 0.188 45.144 45.100 -0.241 0.000 0.627 102 G HN 0.643 nan 8.290 nan 0.000 0.522 103 F N 1.441 121.402 119.950 0.018 0.000 2.739 103 F HA 0.429 4.955 4.527 -0.002 0.000 0.366 103 F C 0.410 176.205 175.800 -0.009 0.000 1.279 103 F CA -0.805 57.192 58.000 -0.006 0.000 1.151 103 F CB 0.619 39.590 39.000 -0.048 0.000 1.132 103 F HN 0.016 nan 8.300 nan 0.000 0.511 104 E N 0.773 121.055 120.200 0.138 0.000 2.383 104 E HA 0.270 4.619 4.350 -0.002 0.000 0.264 104 E C 0.530 177.197 176.600 0.112 0.000 1.050 104 E CA -0.221 56.250 56.400 0.118 0.000 0.896 104 E CB 0.506 30.357 29.700 0.251 0.000 0.982 104 E HN 0.228 nan 8.360 nan 0.000 0.424 105 S N 1.221 116.973 115.700 0.086 0.000 2.579 105 S HA 0.264 4.733 4.470 -0.002 0.000 0.275 105 S C 1.206 175.841 174.600 0.058 0.000 1.345 105 S CA -0.272 57.969 58.200 0.068 0.000 1.031 105 S CB 1.387 64.617 63.200 0.051 0.000 0.892 105 S HN 0.615 nan 8.310 nan 0.000 0.529 106 A N 2.983 125.819 122.820 0.028 0.000 1.917 106 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 106 A C 2.286 179.832 177.584 -0.063 0.000 1.182 106 A CA 2.360 54.395 52.037 -0.003 0.000 0.633 106 A CB -2.010 16.992 19.000 0.004 0.000 0.819 106 A HN 0.939 nan 8.150 nan 0.000 0.448 107 T N -0.992 113.511 114.554 -0.085 0.000 2.684 107 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 107 T C 1.628 175.962 174.700 -0.611 0.000 1.036 107 T CA 1.633 63.615 62.100 -0.196 0.000 1.148 107 T CB -0.417 68.396 68.868 -0.093 0.000 0.863 107 T HN 0.480 nan 8.240 nan 0.000 0.436 108 F N 1.602 121.116 119.950 -0.727 0.000 2.102 108 F HA 0.014 4.539 4.527 -0.002 0.000 0.298 108 F C 1.974 177.481 175.800 -0.488 0.000 1.105 108 F CA 1.035 58.432 58.000 -1.005 0.000 1.239 108 F CB -0.489 38.215 39.000 -0.494 0.000 0.991 108 F HN 0.033 nan 8.300 nan 0.000 0.474 109 L N -0.181 120.995 121.223 -0.078 0.000 2.079 109 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 109 L C 2.740 179.591 176.870 -0.032 0.000 1.081 109 L CA 1.282 56.134 54.840 0.019 0.000 0.752 109 L CB -1.558 40.529 42.059 0.047 0.000 0.896 109 L HN 0.328 nan 8.230 nan 0.000 0.433 110 G N -1.076 107.638 108.800 -0.145 0.000 2.479 110 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.220 110 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.220 110 G C 1.225 176.075 174.900 -0.084 0.000 1.115 110 G CA 0.345 45.389 45.100 -0.094 0.000 0.757 110 G HN 0.285 nan 8.290 nan 0.000 0.560 111 Y N -0.069 119.973 120.300 -0.429 0.000 2.421 111 Y HA 0.171 4.720 4.550 -0.003 0.000 0.292 111 Y C 0.516 175.852 175.900 -0.939 0.000 1.136 111 Y CA -0.876 56.753 58.100 -0.784 0.000 1.255 111 Y CB -0.513 37.211 38.460 -1.227 0.000 0.991 111 Y HN 0.138 nan 8.280 nan 0.000 0.552 112 F N -0.086 119.807 119.950 -0.095 0.000 2.308 112 F HA 0.372 4.897 4.527 -0.003 0.000 0.370 112 F C 1.120 176.870 175.800 -0.084 0.000 1.100 112 F CA -1.092 56.846 58.000 -0.105 0.000 1.108 112 F CB 0.974 39.884 39.000 -0.150 0.000 1.293 112 F HN -0.322 nan 8.300 nan 0.000 0.478 113 K N 0.715 121.130 120.400 0.026 0.000 2.148 113 K HA -0.109 4.209 4.320 -0.002 0.000 0.204 113 K C 1.719 178.324 176.600 0.008 0.000 1.050 113 K CA 1.405 57.692 56.287 0.001 0.000 0.942 113 K CB 0.056 32.541 32.500 -0.025 0.000 0.724 113 K HN 0.590 nan 8.250 nan 0.000 0.446 114 S N -0.349 115.361 115.700 0.017 0.000 2.660 114 S HA 0.259 4.727 4.470 -0.002 0.000 0.227 114 S C 0.429 175.019 174.600 -0.017 0.000 0.948 114 S CA -0.192 58.005 58.200 -0.006 0.000 0.948 114 S CB 0.074 63.262 63.200 -0.019 0.000 0.779 114 S HN 0.340 nan 8.310 nan 0.000 0.487 115 G N 1.661 110.467 108.800 0.009 0.000 3.153 115 G HA2 0.002 3.961 3.960 -0.002 0.000 0.686 115 G HA3 0.002 3.961 3.960 -0.002 0.000 0.686 115 G C -0.527 174.312 174.900 -0.103 0.000 0.995 115 G CA -0.558 44.521 45.100 -0.034 0.000 0.783 115 G HN 1.145 nan 8.290 nan 0.000 0.551 116 L N 0.064 121.167 121.223 -0.200 0.000 2.473 116 L HA 0.856 5.194 4.340 -0.002 0.000 0.268 116 L C 0.471 177.123 176.870 -0.363 0.000 1.215 116 L CA -0.308 54.282 54.840 -0.417 0.000 0.823 116 L CB 0.682 42.299 42.059 -0.737 0.000 1.099 116 L HN 0.765 nan 8.230 nan 0.000 0.483 117 K N 1.685 121.888 120.400 -0.329 0.000 2.371 117 K HA 0.443 4.761 4.320 -0.002 0.000 0.251 117 K C -1.570 174.966 176.600 -0.107 0.000 0.934 117 K CA -0.722 55.397 56.287 -0.280 0.000 0.798 117 K CB 1.320 33.700 32.500 -0.198 0.000 1.204 117 K HN 0.731 nan 8.250 nan 0.000 0.427 118 Y N 2.630 122.905 120.300 -0.041 0.000 2.334 118 Y HA 0.285 4.834 4.550 -0.002 0.000 0.328 118 Y C 0.268 176.166 175.900 -0.002 0.000 1.130 118 Y CA -0.850 57.267 58.100 0.028 0.000 1.163 118 Y CB 1.516 40.039 38.460 0.104 0.000 1.207 118 Y HN 0.376 nan 8.280 nan 0.000 0.471 119 K N 2.515 123.019 120.400 0.175 0.000 2.501 119 K HA 0.412 4.730 4.320 -0.002 0.000 0.252 119 K C -1.319 175.431 176.600 0.251 0.000 0.934 119 K CA -1.205 55.151 56.287 0.116 0.000 0.797 119 K CB 1.878 34.341 32.500 -0.061 0.000 1.270 119 K HN 0.357 nan 8.250 nan 0.000 0.431 120 K N 1.253 121.801 120.400 0.246 0.000 2.397 120 K HA 0.310 4.629 4.320 -0.002 0.000 0.265 120 K C 0.763 177.602 176.600 0.397 0.000 0.982 120 K CA 1.249 57.697 56.287 0.269 0.000 0.931 120 K CB 0.298 32.901 32.500 0.173 0.000 0.943 120 K HN 1.026 nan 8.250 nan 0.000 0.501 121 G N -1.007 107.962 108.800 0.282 0.000 2.526 121 G HA2 0.275 4.234 3.960 -0.002 0.000 0.250 121 G HA3 0.275 4.234 3.960 -0.002 0.000 0.250 121 G C -0.135 174.719 174.900 -0.077 0.000 1.289 121 G CA 0.016 45.185 45.100 0.115 0.000 0.947 121 G HN 1.055 nan 8.290 nan 0.000 0.517 122 G N -2.741 105.742 108.800 -0.528 0.000 2.352 122 G HA2 0.544 4.503 3.960 -0.002 0.000 0.283 122 G HA3 0.544 4.503 3.960 -0.002 0.000 0.283 122 G C -0.582 174.055 174.900 -0.439 0.000 1.308 122 G CA 0.568 45.234 45.100 -0.723 0.000 0.892 122 G HN 2.125 nan 8.290 nan 0.000 0.504 123 V N 1.054 120.787 119.914 -0.302 0.000 2.614 123 V HA 0.600 4.718 4.120 -0.002 0.000 0.291 123 V C 1.211 177.223 176.094 -0.138 0.000 1.049 123 V CA 0.591 62.779 62.300 -0.186 0.000 1.038 123 V CB 0.672 32.412 31.823 -0.138 0.000 0.980 123 V HN 2.130 nan 8.190 nan 0.000 0.481 124 A N 5.193 127.947 122.820 -0.111 0.000 2.466 124 A HA 0.394 4.712 4.320 -0.002 0.000 0.238 124 A C 0.745 178.262 177.584 -0.111 0.000 1.074 124 A CA 0.731 52.717 52.037 -0.085 0.000 0.774 124 A CB 0.153 19.118 19.000 -0.058 0.000 1.015 124 A HN 1.340 nan 8.150 nan 0.000 0.498 125 S N 0.550 116.192 115.700 -0.096 0.000 2.566 125 S HA 0.279 4.747 4.470 -0.002 0.000 0.280 125 S C 1.461 175.933 174.600 -0.213 0.000 1.343 125 S CA 0.139 58.243 58.200 -0.159 0.000 1.036 125 S CB 0.534 63.709 63.200 -0.042 0.000 0.866 125 S HN 1.263 nan 8.310 nan 0.000 0.526 126 G N 3.297 111.799 108.800 -0.496 0.000 2.572 126 G HA2 0.100 4.058 3.960 -0.002 0.000 0.216 126 G HA3 0.100 4.058 3.960 -0.002 0.000 0.216 126 G C 0.501 175.364 174.900 -0.063 0.000 1.133 126 G CA -0.286 44.485 45.100 -0.549 0.000 0.791 126 G HN 0.648 nan 8.290 nan 0.000 0.538 127 F N 0.000 119.922 119.950 -0.046 0.000 2.286 127 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 127 F CA 0.000 58.082 58.000 0.137 0.000 1.383 127 F CB 0.000 39.044 39.000 0.074 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574