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 3ft2_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 I N 2.432 123.004 120.570 0.004 0.000 2.588 1 I HA 0.165 4.348 4.170 0.021 0.000 0.283 1 I C 0.384 176.556 176.117 0.091 0.000 1.119 1 I CA 0.069 61.380 61.300 0.018 0.000 1.419 1 I CB 0.440 38.415 38.000 -0.041 0.000 1.394 1 I HN 0.570 nan 8.210 nan 0.000 0.562 2 Q N 6.347 126.215 119.800 0.113 0.000 2.320 2 Q HA 0.462 4.815 4.340 0.021 0.000 0.268 2 Q C -1.048 175.069 176.000 0.194 0.000 1.023 2 Q CA -0.664 55.253 55.803 0.190 0.000 0.744 2 Q CB 2.337 31.166 28.738 0.153 0.000 1.246 2 Q HN 0.547 nan 8.270 nan 0.000 0.462 3 R N 1.090 121.744 120.500 0.256 0.000 2.338 3 R HA 0.368 4.720 4.340 0.021 0.000 0.317 3 R C -0.215 176.198 176.300 0.188 0.000 0.968 3 R CA -0.428 55.789 56.100 0.195 0.000 0.849 3 R CB 1.849 32.256 30.300 0.179 0.000 1.128 3 R HN 0.327 nan 8.270 nan 0.000 0.448 4 T N 4.428 119.055 114.554 0.121 0.000 2.897 4 T HA 0.251 4.613 4.350 0.021 0.000 0.294 4 T C -2.105 172.604 174.700 0.015 0.000 1.004 4 T CA -1.730 60.404 62.100 0.057 0.000 1.106 4 T CB 0.702 69.611 68.868 0.069 0.000 0.949 4 T HN 0.348 nan 8.240 nan 0.000 0.520 5 P HA 0.190 nan 4.420 nan 0.000 0.271 5 P C -0.704 176.606 177.300 0.018 0.000 1.216 5 P CA -0.210 62.880 63.100 -0.016 0.000 0.771 5 P CB 0.564 32.112 31.700 -0.253 0.000 0.864 6 K N 2.826 123.264 120.400 0.063 0.000 2.218 6 K HA 0.496 4.828 4.320 0.021 0.000 0.276 6 K C 0.052 176.677 176.600 0.040 0.000 1.022 6 K CA -0.497 55.819 56.287 0.050 0.000 0.946 6 K CB 0.592 33.128 32.500 0.060 0.000 1.000 6 K HN 0.452 nan 8.250 nan 0.000 0.468 7 I N 2.314 122.920 120.570 0.059 0.000 2.499 7 I HA 0.196 4.378 4.170 0.021 0.000 0.288 7 I C -0.649 175.559 176.117 0.152 0.000 1.048 7 I CA -0.669 60.682 61.300 0.085 0.000 1.062 7 I CB 1.997 40.027 38.000 0.051 0.000 1.238 7 I HN 0.391 nan 8.210 nan 0.000 0.426 8 Q N 5.467 125.420 119.800 0.255 0.000 2.337 8 Q HA 0.632 4.984 4.340 0.021 0.000 0.270 8 Q C -1.154 175.126 176.000 0.467 0.000 1.043 8 Q CA -0.936 55.068 55.803 0.335 0.000 0.794 8 Q CB 3.493 32.425 28.738 0.323 0.000 1.281 8 Q HN 0.571 nan 8.270 nan 0.000 0.446 9 V N 0.333 120.501 119.914 0.424 0.000 2.495 9 V HA 0.836 4.969 4.120 0.021 0.000 0.298 9 V C -1.022 175.423 176.094 0.585 0.000 1.031 9 V CA -0.686 61.842 62.300 0.379 0.000 0.871 9 V CB 0.378 32.358 31.823 0.262 0.000 0.988 9 V HN 0.789 nan 8.190 nan 0.000 0.432 10 Y N 1.304 121.740 120.300 0.227 0.000 2.702 10 Y HA 0.800 5.360 4.550 0.016 0.000 0.336 10 Y C -0.350 175.594 175.900 0.073 0.000 1.203 10 Y CA -0.810 57.475 58.100 0.309 0.000 1.072 10 Y CB 0.648 39.240 38.460 0.220 0.000 1.327 10 Y HN 0.848 nan 8.280 nan 0.000 0.456 11 S N 1.244 117.130 115.700 0.309 0.000 2.616 11 S HA 0.410 4.893 4.470 0.021 0.000 0.277 11 S C 0.838 175.535 174.600 0.161 0.000 1.234 11 S CA -0.435 57.846 58.200 0.135 0.000 1.028 11 S CB 2.035 65.458 63.200 0.371 0.000 0.988 11 S HN 1.027 nan 8.310 nan 0.000 0.522 12 R N 0.750 121.274 120.500 0.040 0.000 2.075 12 R HA -0.042 4.311 4.340 0.021 0.000 0.232 12 R C 0.115 176.247 176.300 -0.280 0.000 1.126 12 R CA 1.149 57.151 56.100 -0.163 0.000 0.963 12 R CB -0.119 29.980 30.300 -0.335 0.000 0.858 12 R HN 0.787 nan 8.270 nan 0.000 0.435 13 H N -0.567 118.629 119.070 0.210 0.000 2.670 13 H HA 0.350 4.920 4.556 0.023 0.000 0.361 13 H C -2.368 173.067 175.328 0.178 0.000 1.169 13 H CA -2.836 53.312 56.048 0.165 0.000 1.198 13 H CB 1.278 31.129 29.762 0.148 0.000 1.700 13 H HN 0.011 nan 8.280 nan 0.000 0.542 14 P HA 0.057 nan 4.420 nan 0.000 0.265 14 P C -0.644 176.782 177.300 0.211 0.000 1.193 14 P CA 0.039 63.266 63.100 0.212 0.000 0.765 14 P CB 0.392 32.180 31.700 0.147 0.000 0.823 15 A N 2.912 125.880 122.820 0.247 0.000 2.363 15 A HA 0.395 4.728 4.320 0.021 0.000 0.270 15 A C 0.033 177.704 177.584 0.145 0.000 1.121 15 A CA -0.129 52.056 52.037 0.246 0.000 0.800 15 A CB 0.094 19.394 19.000 0.501 0.000 1.052 15 A HN 0.577 nan 8.150 nan 0.000 0.493 16 E N 2.099 122.345 120.200 0.077 0.000 2.275 16 E HA 0.203 4.566 4.350 0.021 0.000 0.270 16 E C -1.061 175.546 176.600 0.012 0.000 0.882 16 E CA -0.890 55.536 56.400 0.044 0.000 0.758 16 E CB 0.950 30.664 29.700 0.023 0.000 1.195 16 E HN 0.735 nan 8.360 nan 0.000 0.419 17 N N 1.755 120.472 118.700 0.029 0.000 2.359 17 N HA 0.057 4.809 4.740 0.021 0.000 0.261 17 N C 0.849 176.349 175.510 -0.016 0.000 1.267 17 N CA 1.712 54.773 53.050 0.017 0.000 0.864 17 N CB 0.881 39.389 38.487 0.035 0.000 1.063 17 N HN 0.881 nan 8.380 nan 0.000 0.474 18 G N 0.840 109.615 108.800 -0.042 0.000 2.176 18 G HA2 -0.259 3.713 3.960 0.021 0.000 0.253 18 G HA3 -0.259 3.713 3.960 0.021 0.000 0.253 18 G C -0.128 174.727 174.900 -0.076 0.000 0.979 18 G CA 0.171 45.240 45.100 -0.050 0.000 0.641 18 G HN 0.480 nan 8.290 nan 0.000 0.530 19 K N 1.209 121.550 120.400 -0.098 0.000 2.182 19 K HA 0.627 4.959 4.320 0.021 0.000 0.262 19 K C 0.276 176.771 176.600 -0.175 0.000 0.957 19 K CA -0.468 55.756 56.287 -0.106 0.000 0.842 19 K CB 1.651 34.110 32.500 -0.067 0.000 1.099 19 K HN 0.149 nan 8.250 nan 0.000 0.438 20 S N 2.328 117.929 115.700 -0.165 0.000 2.562 20 S HA 0.179 4.661 4.470 0.021 0.000 0.281 20 S C 0.349 174.809 174.600 -0.234 0.000 1.333 20 S CA -0.219 57.845 58.200 -0.226 0.000 1.052 20 S CB 0.287 63.375 63.200 -0.186 0.000 0.884 20 S HN 0.592 nan 8.310 nan 0.000 0.506 21 N N -0.017 118.474 118.700 -0.349 0.000 3.449 21 N HA 0.513 5.266 4.740 0.021 0.000 0.312 21 N C -2.134 173.176 175.510 -0.334 0.000 1.582 21 N CA -0.628 52.326 53.050 -0.160 0.000 0.850 21 N CB 0.842 39.252 38.487 -0.129 0.000 1.822 21 N HN 0.424 nan 8.380 nan 0.000 0.577 22 F N 0.939 121.060 119.950 0.284 0.000 2.557 22 F HA 0.474 5.024 4.527 0.038 0.000 0.316 22 F C -0.266 175.457 175.800 -0.129 0.000 1.141 22 F CA -0.717 57.365 58.000 0.136 0.000 0.922 22 F CB 1.610 40.625 39.000 0.024 0.000 1.194 22 F HN 0.203 nan 8.300 nan 0.000 0.443 23 L N 4.540 125.513 121.223 -0.418 0.000 2.289 23 L HA 0.565 4.918 4.340 0.021 0.000 0.285 23 L C -0.883 175.718 176.870 -0.449 0.000 1.049 23 L CA -0.133 54.128 54.840 -0.965 0.000 0.804 23 L CB 0.497 41.605 42.059 -1.586 0.000 1.195 23 L HN 0.482 nan 8.230 nan 0.000 0.428 24 N N 3.444 121.826 118.700 -0.530 0.000 2.314 24 N HA 0.423 5.176 4.740 0.021 0.000 0.304 24 N C -1.527 173.776 175.510 -0.345 0.000 1.073 24 N CA -0.332 52.450 53.050 -0.448 0.000 0.822 24 N CB 1.919 39.843 38.487 -0.938 0.000 1.280 24 N HN 0.631 nan 8.380 nan 0.000 0.489 25 c N 3.394 121.970 118.600 -0.039 0.000 2.344 25 c HA 0.424 5.006 4.570 0.021 0.000 0.326 25 c C -1.035 173.243 174.090 0.314 0.000 1.201 25 c CA -0.750 55.644 56.329 0.109 0.000 1.410 25 c CB -1.270 41.274 42.510 0.058 0.000 2.070 25 c HN 0.672 nan 8.230 nan 0.000 0.445 26 Y N 6.756 127.218 120.300 0.270 0.000 2.353 26 Y HA 0.575 5.129 4.550 0.006 0.000 0.340 26 Y C -0.060 176.009 175.900 0.282 0.000 0.972 26 Y CA -0.543 57.756 58.100 0.332 0.000 1.157 26 Y CB 1.153 39.869 38.460 0.428 0.000 1.157 26 Y HN 0.659 nan 8.280 nan 0.000 0.495 27 V N 3.673 123.558 119.914 -0.050 0.000 2.459 27 V HA 0.936 5.069 4.120 0.021 0.000 0.295 27 V C -0.489 175.604 176.094 -0.002 0.000 1.029 27 V CA -0.278 61.999 62.300 -0.038 0.000 0.874 27 V CB 0.882 32.685 31.823 -0.033 0.000 0.985 27 V HN 0.836 nan 8.190 nan 0.000 0.438 28 S N 1.763 117.503 115.700 0.066 0.000 2.638 28 S HA 0.851 5.333 4.470 0.021 0.000 0.274 28 S C 0.591 175.308 174.600 0.194 0.000 1.157 28 S CA 0.025 58.277 58.200 0.086 0.000 0.826 28 S CB 1.231 64.316 63.200 -0.193 0.000 1.139 28 S HN 2.648 nan 8.310 nan 0.000 0.474 29 G N 0.286 109.138 108.800 0.088 0.000 2.153 29 G HA2 -0.180 3.792 3.960 0.021 0.000 0.252 29 G HA3 -0.180 3.792 3.960 0.021 0.000 0.252 29 G C -0.234 174.747 174.900 0.134 0.000 0.994 29 G CA 0.582 45.733 45.100 0.084 0.000 0.698 29 G HN 1.707 nan 8.290 nan 0.000 0.521 30 F N -0.656 119.347 119.950 0.087 0.000 2.470 30 F HA 0.913 5.447 4.527 0.012 0.000 0.329 30 F C -0.008 175.967 175.800 0.292 0.000 1.072 30 F CA -1.812 56.214 58.000 0.044 0.000 0.989 30 F CB 1.549 40.404 39.000 -0.241 0.000 1.193 30 F HN 0.176 nan 8.300 nan 0.000 0.481 31 H N 1.721 121.044 119.070 0.422 0.000 3.129 31 H HA 0.310 4.880 4.556 0.023 0.000 0.342 31 H C -3.021 172.598 175.328 0.486 0.000 1.092 31 H CA -1.426 54.895 56.048 0.455 0.000 1.310 31 H CB 3.053 32.949 29.762 0.224 0.000 1.932 31 H HN 0.494 nan 8.280 nan 0.000 0.507 32 P HA 0.028 nan 4.420 nan 0.000 0.286 32 P C 0.715 178.144 177.300 0.214 0.000 1.293 32 P CA -0.070 63.142 63.100 0.187 0.000 0.770 32 P CB 0.877 32.654 31.700 0.128 0.000 1.206 33 S N -2.268 113.308 115.700 -0.206 0.000 2.436 33 S HA -0.038 4.445 4.470 0.021 0.000 0.228 33 S C 0.433 175.034 174.600 0.002 0.000 1.014 33 S CA 0.307 58.247 58.200 -0.433 0.000 0.950 33 S CB -0.972 61.500 63.200 -1.213 0.000 0.784 33 S HN 0.319 nan 8.310 nan 0.000 0.504 34 D N 1.653 122.041 120.400 -0.020 0.000 2.450 34 D HA 0.494 5.147 4.640 0.021 0.000 0.247 34 D C -0.486 175.823 176.300 0.015 0.000 1.162 34 D CA 0.522 54.507 54.000 -0.026 0.000 0.879 34 D CB 0.627 41.389 40.800 -0.062 0.000 1.163 34 D HN 0.434 nan 8.370 nan 0.000 0.472 35 I N 0.783 121.327 120.570 -0.043 0.000 2.918 35 I HA 0.192 4.374 4.170 0.021 0.000 0.301 35 I C -1.284 174.748 176.117 -0.143 0.000 1.312 35 I CA -0.693 60.538 61.300 -0.116 0.000 1.007 35 I CB 1.854 39.620 38.000 -0.389 0.000 1.281 35 I HN 0.139 nan 8.210 nan 0.000 0.440 36 E N 5.672 125.770 120.200 -0.170 0.000 2.165 36 E HA 0.586 4.949 4.350 0.021 0.000 0.266 36 E C -1.528 174.895 176.600 -0.296 0.000 0.889 36 E CA -0.746 55.543 56.400 -0.185 0.000 0.756 36 E CB 2.698 32.324 29.700 -0.123 0.000 1.131 36 E HN 0.241 nan 8.360 nan 0.000 0.411 37 V N 3.415 123.055 119.914 -0.456 0.000 2.577 37 V HA 0.315 4.447 4.120 0.021 0.000 0.303 37 V C -0.690 175.120 176.094 -0.474 0.000 1.042 37 V CA -0.864 61.053 62.300 -0.639 0.000 0.872 37 V CB 1.959 32.970 31.823 -1.353 0.000 0.998 37 V HN 0.678 nan 8.190 nan 0.000 0.423 38 D N 3.870 124.107 120.400 -0.272 0.000 2.457 38 D HA 0.601 5.253 4.640 0.021 0.000 0.240 38 D C -0.804 175.433 176.300 -0.104 0.000 1.041 38 D CA -0.351 53.562 54.000 -0.145 0.000 0.861 38 D CB 3.020 43.767 40.800 -0.088 0.000 1.394 38 D HN 0.302 nan 8.370 nan 0.000 0.473 39 L N 1.888 123.080 121.223 -0.051 0.000 2.295 39 L HA 0.477 4.829 4.340 0.021 0.000 0.285 39 L C -0.287 176.590 176.870 0.011 0.000 1.035 39 L CA -0.688 54.139 54.840 -0.022 0.000 0.806 39 L CB 1.139 43.181 42.059 -0.028 0.000 1.214 39 L HN 0.118 nan 8.230 nan 0.000 0.426 40 L N 3.586 124.829 121.223 0.034 0.000 2.334 40 L HA 0.565 4.918 4.340 0.021 0.000 0.276 40 L C -0.306 176.583 176.870 0.032 0.000 1.014 40 L CA -0.684 54.172 54.840 0.026 0.000 0.815 40 L CB 1.945 44.007 42.059 0.006 0.000 1.268 40 L HN 0.515 nan 8.230 nan 0.000 0.428 41 K N 3.012 123.385 120.400 -0.044 0.000 2.450 41 K HA 0.272 4.605 4.320 0.021 0.000 0.257 41 K C -0.472 176.013 176.600 -0.192 0.000 0.953 41 K CA -0.507 55.632 56.287 -0.247 0.000 0.844 41 K CB 0.698 33.105 32.500 -0.155 0.000 1.103 41 K HN 0.648 nan 8.250 nan 0.000 0.429 42 N N 3.338 121.904 118.700 -0.223 0.000 2.714 42 N HA -0.226 4.527 4.740 0.021 0.000 0.252 42 N C 0.553 176.024 175.510 -0.065 0.000 1.014 42 N CA 1.527 54.505 53.050 -0.119 0.000 0.735 42 N CB -1.223 37.201 38.487 -0.106 0.000 0.924 42 N HN 1.121 nan 8.380 nan 0.000 0.540 43 G N -1.172 107.598 108.800 -0.051 0.000 2.205 43 G HA2 -0.330 3.643 3.960 0.021 0.000 0.261 43 G HA3 -0.330 3.643 3.960 0.021 0.000 0.261 43 G C -0.144 174.741 174.900 -0.024 0.000 0.980 43 G CA 0.694 45.778 45.100 -0.028 0.000 0.632 43 G HN 0.569 nan 8.290 nan 0.000 0.533 44 E N 0.235 120.417 120.200 -0.030 0.000 2.204 44 E HA 0.455 4.818 4.350 0.021 0.000 0.276 44 E C 0.463 177.056 176.600 -0.012 0.000 0.974 44 E CA -0.933 55.455 56.400 -0.020 0.000 0.815 44 E CB 1.249 30.937 29.700 -0.019 0.000 1.119 44 E HN 0.336 nan 8.360 nan 0.000 0.393 45 R N 3.626 124.121 120.500 -0.008 0.000 2.421 45 R HA 0.082 4.434 4.340 0.021 0.000 0.305 45 R C -0.435 175.869 176.300 0.008 0.000 1.039 45 R CA -0.111 55.987 56.100 -0.004 0.000 1.003 45 R CB 0.125 30.420 30.300 -0.009 0.000 0.959 45 R HN 0.500 nan 8.270 nan 0.000 0.427 46 I N 4.259 124.840 120.570 0.018 0.000 2.529 46 I HA 0.030 4.213 4.170 0.021 0.000 0.284 46 I C 0.611 176.740 176.117 0.020 0.000 1.082 46 I CA 0.224 61.542 61.300 0.031 0.000 1.406 46 I CB 1.076 39.107 38.000 0.052 0.000 1.405 46 I HN 0.581 nan 8.210 nan 0.000 0.548 47 E N 5.511 125.723 120.200 0.020 0.000 2.283 47 E HA 0.185 4.547 4.350 0.021 0.000 0.267 47 E C -0.150 176.456 176.600 0.010 0.000 1.045 47 E CA -0.833 55.575 56.400 0.014 0.000 0.884 47 E CB 0.817 30.524 29.700 0.012 0.000 1.106 47 E HN 0.496 nan 8.360 nan 0.000 0.408 48 K N -1.592 118.811 120.400 0.005 0.000 3.071 48 K HA -0.197 4.135 4.320 0.021 0.000 0.262 48 K C -0.589 175.992 176.600 -0.030 0.000 0.977 48 K CA -0.013 56.269 56.287 -0.009 0.000 0.721 48 K CB -2.380 30.116 32.500 -0.008 0.000 1.293 48 K HN 0.135 nan 8.250 nan 0.000 0.475 49 V N 1.430 121.332 119.914 -0.021 0.000 2.655 49 V HA 0.003 4.135 4.120 0.021 0.000 0.300 49 V C 1.021 177.037 176.094 -0.131 0.000 1.044 49 V CA 0.316 62.582 62.300 -0.056 0.000 1.095 49 V CB 0.953 32.795 31.823 0.031 0.000 0.952 49 V HN 0.398 nan 8.190 nan 0.000 0.485 50 E N 3.706 123.666 120.200 -0.400 0.000 2.232 50 E HA 0.561 4.924 4.350 0.021 0.000 0.265 50 E C -0.775 175.422 176.600 -0.671 0.000 1.001 50 E CA -0.666 55.391 56.400 -0.573 0.000 0.870 50 E CB 1.714 30.978 29.700 -0.726 0.000 1.175 50 E HN 0.911 nan 8.360 nan 0.000 0.407 51 H N -1.865 116.894 119.070 -0.519 0.000 2.980 51 H HA 0.368 4.941 4.556 0.028 0.000 0.367 51 H C -0.812 174.434 175.328 -0.136 0.000 1.206 51 H CA -0.998 54.749 56.048 -0.501 0.000 1.126 51 H CB 1.157 30.206 29.762 -1.188 0.000 1.838 51 H HN 0.533 nan 8.280 nan 0.000 0.552 52 S N 1.248 117.027 115.700 0.133 0.000 2.608 52 S HA 0.054 4.536 4.470 0.021 0.000 0.261 52 S C -0.147 174.529 174.600 0.127 0.000 1.314 52 S CA -0.701 57.582 58.200 0.138 0.000 0.992 52 S CB 0.544 63.859 63.200 0.191 0.000 0.935 52 S HN 0.595 nan 8.310 nan 0.000 0.564 53 D N 0.976 121.419 120.400 0.071 0.000 2.351 53 D HA 0.181 4.833 4.640 0.021 0.000 0.251 53 D C 0.125 176.449 176.300 0.041 0.000 1.137 53 D CA -0.315 53.720 54.000 0.059 0.000 0.879 53 D CB 0.594 41.409 40.800 0.024 0.000 1.181 53 D HN 0.503 nan 8.370 nan 0.000 0.448 54 L N 2.275 123.526 121.223 0.046 0.000 2.601 54 L HA 0.012 4.364 4.340 0.021 0.000 0.277 54 L C 0.256 177.113 176.870 -0.022 0.000 1.219 54 L CA 1.136 55.982 54.840 0.010 0.000 0.915 54 L CB 0.175 42.236 42.059 0.004 0.000 1.160 54 L HN 0.290 nan 8.230 nan 0.000 0.494 55 S N 3.569 119.153 115.700 -0.193 0.000 2.794 55 S HA 0.892 5.374 4.470 0.021 0.000 0.299 55 S C -1.210 173.192 174.600 -0.329 0.000 1.179 55 S CA -0.367 57.629 58.200 -0.340 0.000 0.838 55 S CB 0.918 63.806 63.200 -0.520 0.000 1.206 55 S HN 0.564 nan 8.310 nan 0.000 0.523 56 F N -0.735 119.073 119.950 -0.237 0.000 2.686 56 F HA 0.818 5.363 4.527 0.030 0.000 0.311 56 F C -0.279 175.572 175.800 0.085 0.000 1.128 56 F CA -0.938 56.992 58.000 -0.116 0.000 0.946 56 F CB 0.792 39.623 39.000 -0.281 0.000 1.336 56 F HN 0.399 nan 8.300 nan 0.000 0.457 57 S N 0.644 116.519 115.700 0.292 0.000 2.694 57 S HA 0.317 4.799 4.470 0.021 0.000 0.278 57 S C 0.860 175.430 174.600 -0.049 0.000 1.152 57 S CA -0.871 57.396 58.200 0.112 0.000 1.010 57 S CB 0.916 64.162 63.200 0.077 0.000 1.104 57 S HN 0.571 nan 8.310 nan 0.000 0.547 58 K N 1.599 121.903 120.400 -0.160 0.000 2.147 58 K HA -0.102 4.231 4.320 0.021 0.000 0.205 58 K C 1.132 177.421 176.600 -0.518 0.000 1.049 58 K CA 1.265 57.348 56.287 -0.340 0.000 0.936 58 K CB -0.690 31.677 32.500 -0.222 0.000 0.722 58 K HN 0.725 nan 8.250 nan 0.000 0.446 59 D N -1.899 118.331 120.400 -0.284 0.000 2.336 59 D HA -0.123 4.529 4.640 0.021 0.000 0.229 59 D C 0.029 176.289 176.300 -0.067 0.000 1.061 59 D CA -0.150 53.737 54.000 -0.188 0.000 0.875 59 D CB -0.361 40.411 40.800 -0.048 0.000 0.904 59 D HN 0.280 nan 8.370 nan 0.000 0.525 60 W N 0.033 121.292 121.300 -0.068 0.000 1.828 60 W HA -0.274 4.396 4.660 0.018 0.000 0.253 60 W C 0.261 176.552 176.519 -0.380 0.000 1.019 60 W CA 0.402 57.588 57.345 -0.265 0.000 0.447 60 W CB -2.529 26.730 29.460 -0.334 0.000 2.033 60 W HN 0.197 nan 8.180 nan 0.000 1.268 61 S N 0.581 116.249 115.700 -0.053 0.000 2.565 61 S HA 0.616 5.099 4.470 0.021 0.000 0.276 61 S C -0.168 174.289 174.600 -0.237 0.000 1.326 61 S CA -0.626 57.500 58.200 -0.123 0.000 1.045 61 S CB 0.903 64.099 63.200 -0.007 0.000 0.918 61 S HN 0.062 nan 8.310 nan 0.000 0.505 62 F N 1.812 121.562 119.950 -0.334 0.000 2.370 62 F HA 0.558 5.093 4.527 0.013 0.000 0.324 62 F C 0.249 175.744 175.800 -0.508 0.000 1.116 62 F CA -0.598 57.080 58.000 -0.537 0.000 1.123 62 F CB 0.784 39.188 39.000 -0.994 0.000 1.238 62 F HN 0.761 nan 8.300 nan 0.000 0.536 63 Y N -0.403 119.894 120.300 -0.004 0.000 2.534 63 Y HA 0.833 5.385 4.550 0.003 0.000 0.345 63 Y C -2.038 174.008 175.900 0.244 0.000 1.031 63 Y CA -1.819 56.328 58.100 0.080 0.000 1.022 63 Y CB 1.168 39.664 38.460 0.059 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.701 125.199 121.223 0.460 0.000 2.472 64 L HA 0.519 4.871 4.340 0.021 0.000 0.260 64 L C -1.678 175.496 176.870 0.506 0.000 0.963 64 L CA -1.044 54.045 54.840 0.416 0.000 0.829 64 L CB 2.605 44.901 42.059 0.394 0.000 1.348 64 L HN 0.753 nan 8.230 nan 0.000 0.408 65 L N 2.289 123.793 121.223 0.469 0.000 2.296 65 L HA 0.532 4.884 4.340 0.021 0.000 0.286 65 L C -1.367 175.725 176.870 0.369 0.000 1.023 65 L CA 0.118 55.256 54.840 0.497 0.000 0.812 65 L CB 0.979 43.282 42.059 0.407 0.000 1.223 65 L HN 0.298 nan 8.230 nan 0.000 0.421 66 Y N 5.257 125.727 120.300 0.283 0.000 2.387 66 Y HA 0.631 5.216 4.550 0.059 0.000 0.336 66 Y C -0.716 175.288 175.900 0.173 0.000 1.067 66 Y CA -0.252 57.951 58.100 0.171 0.000 1.114 66 Y CB 1.619 40.114 38.460 0.057 0.000 1.208 66 Y HN 0.617 nan 8.280 nan 0.000 0.458 67 Y N -0.850 119.520 120.300 0.117 0.000 2.592 67 Y HA 0.745 5.280 4.550 -0.025 0.000 0.334 67 Y C -1.061 174.864 175.900 0.041 0.000 1.136 67 Y CA -1.103 57.010 58.100 0.020 0.000 1.042 67 Y CB 1.822 40.275 38.460 -0.013 0.000 1.325 67 Y HN 0.542 nan 8.280 nan 0.000 0.457 68 T N 0.871 115.510 114.554 0.142 0.000 2.853 68 T HA 0.400 4.763 4.350 0.021 0.000 0.311 68 T C -1.586 173.208 174.700 0.156 0.000 1.307 68 T CA -0.715 61.452 62.100 0.111 0.000 1.019 68 T CB 1.465 70.337 68.868 0.005 0.000 1.264 68 T HN 0.751 nan 8.240 nan 0.000 0.497 69 E N 1.841 122.113 120.200 0.121 0.000 2.392 69 E HA 0.502 4.865 4.350 0.021 0.000 0.264 69 E C -0.494 176.112 176.600 0.011 0.000 1.024 69 E CA 0.154 56.503 56.400 -0.085 0.000 0.903 69 E CB 0.219 29.838 29.700 -0.136 0.000 0.963 69 E HN 0.451 nan 8.360 nan 0.000 0.432 70 F N -1.379 118.359 119.950 -0.354 0.000 2.668 70 F HA 0.619 5.160 4.527 0.022 0.000 0.309 70 F C -1.150 174.464 175.800 -0.309 0.000 1.117 70 F CA -1.297 56.505 58.000 -0.331 0.000 0.951 70 F CB 1.190 39.867 39.000 -0.538 0.000 1.323 70 F HN 0.128 nan 8.300 nan 0.000 0.451 71 T N 4.304 118.578 114.554 -0.466 0.000 2.864 71 T HA 0.452 4.814 4.350 0.021 0.000 0.310 71 T C -2.834 171.562 174.700 -0.506 0.000 1.040 71 T CA -1.110 60.679 62.100 -0.518 0.000 0.977 71 T CB 1.190 69.924 68.868 -0.222 0.000 0.976 71 T HN 0.457 nan 8.240 nan 0.000 0.459 72 P HA 0.248 nan 4.420 nan 0.000 0.269 72 P C -0.121 177.184 177.300 0.009 0.000 1.209 72 P CA -0.071 62.874 63.100 -0.258 0.000 0.776 72 P CB 0.637 32.254 31.700 -0.137 0.000 0.876 73 T N -2.436 112.221 114.554 0.173 0.000 2.804 73 T HA 0.306 4.668 4.350 0.021 0.000 0.290 73 T C 0.911 175.702 174.700 0.152 0.000 1.099 73 T CA -0.504 61.670 62.100 0.124 0.000 1.011 73 T CB 1.652 70.581 68.868 0.101 0.000 1.291 73 T HN 0.212 nan 8.240 nan 0.000 0.523 74 E N 0.469 120.727 120.200 0.097 0.000 2.072 74 E HA -0.042 4.321 4.350 0.021 0.000 0.190 74 E C 1.842 178.492 176.600 0.084 0.000 0.982 74 E CA 1.632 58.081 56.400 0.082 0.000 0.803 74 E CB -0.089 29.641 29.700 0.049 0.000 0.755 74 E HN 0.722 nan 8.360 nan 0.000 0.453 75 K N -0.149 120.295 120.400 0.073 0.000 2.262 75 K HA 0.081 4.413 4.320 0.021 0.000 0.200 75 K C -0.004 176.628 176.600 0.053 0.000 1.049 75 K CA 0.573 56.892 56.287 0.053 0.000 0.979 75 K CB 0.128 32.648 32.500 0.033 0.000 0.773 75 K HN -0.098 nan 8.250 nan 0.000 0.474 76 D N 1.888 122.335 120.400 0.077 0.000 2.350 76 D HA 0.043 4.696 4.640 0.021 0.000 0.249 76 D C -0.676 175.648 176.300 0.041 0.000 1.119 76 D CA 0.144 54.149 54.000 0.007 0.000 0.886 76 D CB 1.358 42.156 40.800 -0.003 0.000 1.195 76 D HN 0.202 nan 8.370 nan 0.000 0.437 77 E N 1.794 121.941 120.200 -0.088 0.000 2.151 77 E HA 0.273 4.635 4.350 0.021 0.000 0.275 77 E C -1.658 174.857 176.600 -0.142 0.000 0.936 77 E CA -0.499 55.909 56.400 0.014 0.000 0.777 77 E CB 0.529 30.241 29.700 0.019 0.000 1.108 77 E HN 0.247 nan 8.360 nan 0.000 0.401 78 Y N 2.112 122.577 120.300 0.275 0.000 2.549 78 Y HA 0.833 5.397 4.550 0.023 0.000 0.339 78 Y C 0.157 176.169 175.900 0.186 0.000 1.053 78 Y CA -0.496 57.723 58.100 0.199 0.000 1.105 78 Y CB 2.364 40.919 38.460 0.158 0.000 1.258 78 Y HN 0.668 nan 8.280 nan 0.000 0.478 79 A N 0.347 123.315 122.820 0.247 0.000 2.601 79 A HA 0.629 4.962 4.320 0.021 0.000 0.291 79 A C -1.944 175.689 177.584 0.082 0.000 1.075 79 A CA -0.741 51.391 52.037 0.158 0.000 0.671 79 A CB 0.981 20.040 19.000 0.100 0.000 1.277 79 A HN 0.822 nan 8.150 nan 0.000 0.417 80 c N 0.686 119.320 118.600 0.057 0.000 2.379 80 c HA 0.856 5.438 4.570 0.021 0.000 0.323 80 c C -0.001 174.078 174.090 -0.019 0.000 1.262 80 c CA -0.460 55.869 56.329 -0.000 0.000 1.581 80 c CB 0.627 43.138 42.510 0.002 0.000 2.221 80 c HN 0.910 nan 8.230 nan 0.000 0.497 81 R N 4.673 125.137 120.500 -0.059 0.000 2.393 81 R HA 0.741 5.093 4.340 0.021 0.000 0.315 81 R C -1.713 174.519 176.300 -0.114 0.000 0.952 81 R CA -0.312 55.749 56.100 -0.065 0.000 0.842 81 R CB 1.245 31.513 30.300 -0.054 0.000 1.163 81 R HN 0.658 nan 8.270 nan 0.000 0.450 82 V N 4.407 124.259 119.914 -0.104 0.000 2.495 82 V HA 0.392 4.525 4.120 0.021 0.000 0.298 82 V C -0.556 175.478 176.094 -0.100 0.000 1.031 82 V CA -0.931 61.283 62.300 -0.143 0.000 0.871 82 V CB 1.733 33.462 31.823 -0.156 0.000 0.988 82 V HN 0.731 nan 8.190 nan 0.000 0.432 83 N N 2.427 121.064 118.700 -0.105 0.000 2.269 83 N HA 0.547 5.299 4.740 0.021 0.000 0.304 83 N C -1.247 174.254 175.510 -0.015 0.000 1.072 83 N CA -0.438 52.580 53.050 -0.053 0.000 0.802 83 N CB 1.665 40.118 38.487 -0.056 0.000 1.348 83 N HN 0.908 nan 8.380 nan 0.000 0.484 84 H N 1.600 120.606 119.070 -0.107 0.000 3.042 84 H HA 0.163 4.731 4.556 0.020 0.000 0.346 84 H C -0.013 175.289 175.328 -0.042 0.000 1.294 84 H CA -0.503 55.486 56.048 -0.098 0.000 1.141 84 H CB 1.588 31.276 29.762 -0.124 0.000 1.872 84 H HN 0.276 nan 8.280 nan 0.000 0.541 85 V N 2.928 122.508 119.914 -0.556 0.000 2.546 85 V HA -0.231 3.902 4.120 0.021 0.000 0.254 85 V C 2.101 178.145 176.094 -0.083 0.000 1.076 85 V CA 3.109 65.237 62.300 -0.288 0.000 1.087 85 V CB -0.660 30.978 31.823 -0.308 0.000 0.674 85 V HN 0.895 nan 8.190 nan 0.000 0.470 86 T N -2.180 112.423 114.554 0.081 0.000 3.085 86 T HA 0.151 4.514 4.350 0.021 0.000 0.263 86 T C 0.525 175.291 174.700 0.111 0.000 1.127 86 T CA 0.234 62.437 62.100 0.171 0.000 1.103 86 T CB -0.381 68.670 68.868 0.306 0.000 0.921 86 T HN 0.381 nan 8.240 nan 0.000 0.510 87 L N 1.728 123.004 121.223 0.088 0.000 2.296 87 L HA 0.430 4.783 4.340 0.021 0.000 0.286 87 L C 1.203 178.085 176.870 0.020 0.000 1.023 87 L CA -0.779 54.091 54.840 0.049 0.000 0.812 87 L CB 1.818 43.902 42.059 0.043 0.000 1.223 87 L HN 0.019 nan 8.230 nan 0.000 0.421 88 S N 1.265 116.974 115.700 0.015 0.000 2.368 88 S HA -0.091 4.391 4.470 0.021 0.000 0.224 88 S C 0.565 175.164 174.600 -0.001 0.000 1.029 88 S CA 0.824 59.027 58.200 0.006 0.000 0.988 88 S CB -0.184 63.020 63.200 0.007 0.000 0.838 88 S HN 0.749 nan 8.310 nan 0.000 0.462 89 Q N 0.504 120.304 119.800 0.001 0.000 2.433 89 Q HA 0.510 4.862 4.340 0.021 0.000 0.279 89 Q C -3.533 172.463 176.000 -0.007 0.000 1.105 89 Q CA -2.752 53.048 55.803 -0.005 0.000 0.815 89 Q CB 0.401 29.137 28.738 -0.004 0.000 1.403 89 Q HN -0.081 nan 8.270 nan 0.000 0.435 90 P HA 0.028 nan 4.420 nan 0.000 0.264 90 P C -0.881 176.410 177.300 -0.016 0.000 1.183 90 P CA 0.182 63.268 63.100 -0.022 0.000 0.763 90 P CB 0.322 32.005 31.700 -0.028 0.000 0.807 91 K N 3.679 124.067 120.400 -0.019 0.000 2.183 91 K HA 0.460 4.793 4.320 0.021 0.000 0.274 91 K C -0.876 175.717 176.600 -0.012 0.000 1.009 91 K CA -0.165 56.115 56.287 -0.011 0.000 0.888 91 K CB 0.130 32.625 32.500 -0.009 0.000 1.078 91 K HN 0.322 nan 8.250 nan 0.000 0.459 92 I N 4.833 125.404 120.570 0.002 0.000 2.389 92 I HA 0.300 4.483 4.170 0.021 0.000 0.288 92 I C -1.036 175.098 176.117 0.030 0.000 0.999 92 I CA -1.132 60.174 61.300 0.010 0.000 1.129 92 I CB 1.976 39.982 38.000 0.011 0.000 1.288 92 I HN 0.268 nan 8.210 nan 0.000 0.444 93 V N 6.568 126.510 119.914 0.045 0.000 2.409 93 V HA 0.353 4.485 4.120 0.021 0.000 0.291 93 V C 0.065 176.224 176.094 0.108 0.000 1.020 93 V CA -0.993 61.350 62.300 0.072 0.000 0.848 93 V CB 1.568 33.441 31.823 0.083 0.000 0.990 93 V HN 0.608 nan 8.190 nan 0.000 0.430 94 K N 2.986 123.453 120.400 0.112 0.000 2.218 94 K HA 0.194 4.526 4.320 0.021 0.000 0.276 94 K C -0.550 176.187 176.600 0.228 0.000 1.022 94 K CA -0.469 55.910 56.287 0.154 0.000 0.946 94 K CB 1.263 33.826 32.500 0.105 0.000 1.000 94 K HN 0.694 nan 8.250 nan 0.000 0.468 95 W N 3.890 125.257 121.300 0.111 0.000 2.303 95 W HA 0.026 4.701 4.660 0.025 0.000 0.318 95 W C -0.467 176.134 176.519 0.136 0.000 1.362 95 W CA 0.082 57.503 57.345 0.128 0.000 1.234 95 W CB 0.419 29.966 29.460 0.146 0.000 1.248 95 W HN 0.415 nan 8.180 nan 0.000 0.546 96 D N 5.463 125.580 120.400 -0.470 0.000 2.481 96 D HA 0.172 4.824 4.640 0.021 0.000 0.246 96 D C 1.219 177.049 176.300 -0.785 0.000 1.109 96 D CA -0.479 53.203 54.000 -0.531 0.000 0.845 96 D CB 1.148 41.833 40.800 -0.192 0.000 1.160 96 D HN 0.633 nan 8.370 nan 0.000 0.534 97 R N 2.218 122.130 120.500 -0.979 0.000 2.154 97 R HA -0.154 4.199 4.340 0.021 0.000 0.248 97 R C 0.193 176.377 176.300 -0.193 0.000 1.155 97 R CA 1.503 57.229 56.100 -0.624 0.000 0.979 97 R CB 0.277 30.327 30.300 -0.417 0.000 0.869 97 R HN 0.425 nan 8.270 nan 0.000 0.452 98 D N -0.799 119.499 120.400 -0.169 0.000 2.328 98 D HA 0.100 4.753 4.640 0.021 0.000 0.221 98 D C 0.345 176.628 176.300 -0.027 0.000 1.072 98 D CA 0.579 54.539 54.000 -0.066 0.000 0.850 98 D CB 0.401 41.163 40.800 -0.063 0.000 0.922 98 D HN 0.260 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.591 119.600 -0.015 0.000 2.572 99 M HA 0.000 4.492 4.480 0.021 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.610 32.600 0.017 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411