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 3jyv_1_I DATA FIRST_RESID 6 DATA SEQUENCE SVQTFGKKKS ATAVAHVKAG KGLIKVNGSP ITLVEPEILR FKVYEPLLLV DATA SEQUENCE GLDKFSNIDI RVRVTGGGHV SQVYAIRQAI AKGLVAYHQK YVDEQSKNEL DATA SEQUENCE KKAFTSYDRT LLIADSRRPE PKKFGGKGAR SRFQKSYR 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.638 174.600 0.063 0.000 1.055 6 S CA 0.000 58.244 58.200 0.073 0.000 1.107 6 S CB 0.000 63.280 63.200 0.133 0.000 0.593 7 V N 2.570 122.548 119.914 0.106 0.000 2.383 7 V HA 0.598 4.718 4.120 0.000 0.000 0.275 7 V C 0.270 176.402 176.094 0.063 0.000 1.036 7 V CA -0.058 62.306 62.300 0.107 0.000 0.889 7 V CB 1.056 33.009 31.823 0.217 0.000 0.985 7 V HN 0.706 nan 8.190 nan 0.000 0.459 8 Q N 2.131 121.928 119.800 -0.006 0.000 2.668 8 Q HA 0.759 5.099 4.340 0.000 0.000 0.298 8 Q C -0.896 175.094 176.000 -0.017 0.000 1.071 8 Q CA -0.450 55.304 55.803 -0.081 0.000 0.789 8 Q CB 2.831 31.411 28.738 -0.263 0.000 1.497 8 Q HN 0.772 nan 8.270 nan 0.000 0.460 9 T N -0.750 113.803 114.554 -0.001 0.000 2.663 9 T HA 0.485 4.835 4.350 0.000 0.000 0.305 9 T C -2.096 172.697 174.700 0.156 0.000 1.660 9 T CA -0.441 61.700 62.100 0.069 0.000 0.976 9 T CB 0.717 69.621 68.868 0.060 0.000 1.705 9 T HN 0.398 nan 8.240 nan 0.000 0.494 10 F N 0.226 120.166 119.950 -0.016 0.000 2.671 10 F HA 0.884 5.411 4.527 0.000 0.000 0.373 10 F C 0.162 175.964 175.800 0.004 0.000 1.122 10 F CA -0.103 57.892 58.000 -0.007 0.000 1.082 10 F CB 2.038 41.035 39.000 -0.005 0.000 1.399 10 F HN 0.915 nan 8.300 nan 0.000 0.509 11 G N 2.797 111.172 108.800 -0.708 0.000 1.787 11 G HA2 0.360 4.320 3.960 0.000 0.000 0.235 11 G HA3 0.360 4.320 3.960 0.000 0.000 0.235 11 G C -2.144 172.394 174.900 -0.602 0.000 1.736 11 G CA -0.960 43.855 45.100 -0.475 0.000 0.927 11 G HN 0.748 nan 8.290 nan 0.000 0.646 12 K N 0.706 120.772 120.400 -0.557 0.000 2.340 12 K HA 0.912 5.232 4.320 0.000 0.000 0.244 12 K C -0.525 175.972 176.600 -0.172 0.000 0.973 12 K CA -1.152 54.915 56.287 -0.367 0.000 0.828 12 K CB 2.728 35.016 32.500 -0.354 0.000 1.226 12 K HN 0.622 nan 8.250 nan 0.000 0.437 13 K N 0.347 120.678 120.400 -0.116 0.000 2.527 13 K HA 0.327 4.647 4.320 0.000 0.000 0.260 13 K C -1.140 175.411 176.600 -0.081 0.000 0.937 13 K CA -1.097 55.134 56.287 -0.092 0.000 0.826 13 K CB 1.806 34.239 32.500 -0.111 0.000 1.359 13 K HN 0.621 nan 8.250 nan 0.000 0.434 14 K N 1.304 121.661 120.400 -0.071 0.000 3.035 14 K HA -0.211 4.109 4.320 0.000 0.000 0.262 14 K C -0.894 175.686 176.600 -0.033 0.000 1.024 14 K CA 1.001 57.253 56.287 -0.058 0.000 0.748 14 K CB -1.950 30.502 32.500 -0.080 0.000 1.247 14 K HN 0.895 nan 8.250 nan 0.000 0.482 15 S N -1.386 114.303 115.700 -0.019 0.000 3.209 15 S HA 0.034 4.504 4.470 0.000 0.000 0.787 15 S C -0.482 174.117 174.600 -0.002 0.000 0.904 15 S CA 0.454 58.656 58.200 0.003 0.000 1.341 15 S CB -0.386 62.823 63.200 0.015 0.000 1.100 15 S HN 1.209 nan 8.310 nan 0.000 0.534 16 A N 3.926 126.746 122.820 0.000 0.000 2.597 16 A HA 0.822 5.142 4.320 0.000 0.000 0.292 16 A C -0.285 177.306 177.584 0.012 0.000 1.057 16 A CA 0.033 52.065 52.037 -0.009 0.000 0.674 16 A CB 1.370 20.337 19.000 -0.055 0.000 1.278 16 A HN 1.879 nan 8.150 nan 0.000 0.416 17 T N -0.765 113.826 114.554 0.061 0.000 3.068 17 T HA 0.676 5.026 4.350 0.000 0.000 0.364 17 T C -0.258 174.508 174.700 0.110 0.000 1.161 17 T CA 0.325 62.544 62.100 0.198 0.000 1.155 17 T CB 0.775 69.815 68.868 0.286 0.000 1.060 17 T HN 1.950 nan 8.240 nan 0.000 0.513 18 A N 2.989 125.788 122.820 -0.035 0.000 2.294 18 A HA 0.631 4.951 4.320 0.000 0.000 0.316 18 A C 0.216 177.853 177.584 0.088 0.000 1.359 18 A CA -0.689 51.346 52.037 -0.004 0.000 0.956 18 A CB 0.237 19.188 19.000 -0.082 0.000 1.155 18 A HN 0.811 nan 8.150 nan 0.000 0.544 19 V N 3.289 123.281 119.914 0.130 0.000 2.184 19 V HA 0.399 4.519 4.120 0.000 0.000 0.262 19 V C 0.723 176.896 176.094 0.132 0.000 1.209 19 V CA 0.056 62.440 62.300 0.141 0.000 1.070 19 V CB 0.217 32.134 31.823 0.156 0.000 1.244 19 V HN 0.932 nan 8.190 nan 0.000 0.477 20 A N 3.348 126.214 122.820 0.076 0.000 2.294 20 A HA 0.633 4.953 4.320 0.000 0.000 0.316 20 A C -0.270 177.352 177.584 0.065 0.000 1.359 20 A CA -0.389 51.701 52.037 0.088 0.000 0.956 20 A CB -0.240 18.783 19.000 0.039 0.000 1.155 20 A HN 0.800 nan 8.150 nan 0.000 0.544 21 H N 0.598 119.683 119.070 0.025 0.000 2.548 21 H HA 0.472 5.028 4.556 0.000 0.000 0.331 21 H C -0.127 175.204 175.328 0.004 0.000 1.093 21 H CA -0.137 55.928 56.048 0.028 0.000 1.367 21 H CB 1.460 31.239 29.762 0.028 0.000 1.455 21 H HN 0.390 nan 8.280 nan 0.000 0.519 22 V N 3.528 123.518 119.914 0.126 0.000 2.588 22 V HA 0.524 4.644 4.120 0.000 0.000 0.304 22 V C -0.973 175.197 176.094 0.127 0.000 1.042 22 V CA -0.606 61.703 62.300 0.015 0.000 0.877 22 V CB 1.288 33.030 31.823 -0.135 0.000 0.996 22 V HN 0.868 nan 8.190 nan 0.000 0.425 23 K N 5.167 125.617 120.400 0.084 0.000 2.546 23 K HA 0.820 5.140 4.320 0.000 0.000 0.264 23 K C -1.020 175.667 176.600 0.145 0.000 0.937 23 K CA -0.325 56.060 56.287 0.164 0.000 0.833 23 K CB 2.207 34.762 32.500 0.092 0.000 1.378 23 K HN 0.915 nan 8.250 nan 0.000 0.432 24 A N 1.475 124.412 122.820 0.195 0.000 2.327 24 A HA 0.697 5.017 4.320 0.000 0.000 0.283 24 A C 0.201 177.821 177.584 0.060 0.000 1.127 24 A CA 0.409 52.535 52.037 0.148 0.000 0.810 24 A CB 0.248 19.341 19.000 0.154 0.000 1.066 24 A HN 1.196 nan 8.150 nan 0.000 0.492 25 G N 1.195 110.009 108.800 0.024 0.000 3.322 25 G HA2 0.317 4.277 3.960 0.000 0.000 0.686 25 G HA3 0.317 4.277 3.960 0.000 0.000 0.686 25 G C -0.335 174.537 174.900 -0.046 0.000 1.015 25 G CA 0.169 45.264 45.100 -0.008 0.000 0.826 25 G HN 1.782 nan 8.290 nan 0.000 0.538 26 K N -0.647 119.699 120.400 -0.089 0.000 4.594 26 K HA 0.152 4.472 4.320 0.000 0.000 0.887 26 K C 0.787 177.245 176.600 -0.236 0.000 2.502 26 K CA 1.390 57.578 56.287 -0.164 0.000 1.440 26 K CB -0.998 31.425 32.500 -0.129 0.000 2.620 26 K HN 2.334 nan 8.250 nan 0.000 0.217 27 G N 1.090 109.642 108.800 -0.414 0.000 5.432 27 G HA2 0.354 4.314 3.960 0.000 0.000 0.221 27 G HA3 0.354 4.314 3.960 0.000 0.000 0.221 27 G C -1.509 173.098 174.900 -0.487 0.000 0.809 27 G CA -0.426 44.405 45.100 -0.447 0.000 0.700 27 G HN 0.190 nan 8.290 nan 0.000 0.367 28 L N 1.372 122.414 121.223 -0.302 0.000 2.312 28 L HA 0.543 4.883 4.340 0.000 0.000 0.281 28 L C 0.278 177.138 176.870 -0.016 0.000 1.070 28 L CA -0.491 54.290 54.840 -0.097 0.000 0.805 28 L CB 1.492 43.521 42.059 -0.049 0.000 1.174 28 L HN 0.103 nan 8.230 nan 0.000 0.434 29 I N 3.800 124.409 120.570 0.066 0.000 2.287 29 I HA 0.256 4.426 4.170 0.000 0.000 0.290 29 I C 0.172 176.317 176.117 0.047 0.000 1.069 29 I CA -0.414 60.923 61.300 0.061 0.000 1.237 29 I CB 0.422 38.489 38.000 0.110 0.000 1.418 29 I HN 0.504 nan 8.210 nan 0.000 0.481 30 K N 5.922 126.335 120.400 0.021 0.000 2.240 30 K HA 0.540 4.860 4.320 0.000 0.000 0.271 30 K C -1.099 175.513 176.600 0.019 0.000 1.018 30 K CA -0.520 55.776 56.287 0.014 0.000 0.874 30 K CB 1.468 33.964 32.500 -0.007 0.000 1.098 30 K HN 0.352 nan 8.250 nan 0.000 0.458 31 V N 6.402 126.332 119.914 0.026 0.000 2.293 31 V HA 0.147 4.267 4.120 0.000 0.000 0.275 31 V C -0.049 176.061 176.094 0.026 0.000 1.021 31 V CA -0.559 61.760 62.300 0.031 0.000 0.815 31 V CB 0.386 32.232 31.823 0.038 0.000 1.025 31 V HN 1.088 nan 8.190 nan 0.000 0.448 32 N N 4.099 122.814 118.700 0.026 0.000 2.639 32 N HA -0.200 4.540 4.740 0.000 0.000 0.188 32 N C 1.206 176.721 175.510 0.009 0.000 0.541 32 N CA 2.128 55.191 53.050 0.022 0.000 1.646 32 N CB -1.388 37.114 38.487 0.026 0.000 1.456 32 N HN 0.896 nan 8.380 nan 0.000 0.391 33 G N -1.122 107.684 108.800 0.010 0.000 4.379 33 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 33 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 33 G C -0.880 174.025 174.900 0.008 0.000 1.065 33 G CA 0.578 45.681 45.100 0.005 0.000 0.833 33 G HN 0.411 nan 8.290 nan 0.000 0.512 34 S N -0.055 115.652 115.700 0.012 0.000 2.537 34 S HA 0.609 5.079 4.470 0.000 0.000 0.270 34 S C -2.897 171.715 174.600 0.020 0.000 1.142 34 S CA -0.670 57.538 58.200 0.014 0.000 0.870 34 S CB 2.986 66.193 63.200 0.013 0.000 1.112 34 S HN -0.031 nan 8.310 nan 0.000 0.466 35 P HA 0.260 nan 4.420 nan 0.000 0.271 35 P C 1.079 178.399 177.300 0.034 0.000 1.244 35 P CA -0.404 62.716 63.100 0.034 0.000 0.793 35 P CB 0.426 32.149 31.700 0.038 0.000 0.984 36 I N 0.605 121.202 120.570 0.044 0.000 2.208 36 I HA -0.277 3.893 4.170 0.000 0.000 0.245 36 I C 1.574 177.708 176.117 0.030 0.000 1.097 36 I CA 2.456 63.784 61.300 0.046 0.000 1.363 36 I CB -0.342 37.697 38.000 0.066 0.000 1.051 36 I HN 0.380 nan 8.210 nan 0.000 0.413 37 T N -1.017 113.546 114.554 0.014 0.000 3.023 37 T HA -0.012 4.339 4.350 0.000 0.000 0.266 37 T C 1.724 176.424 174.700 0.001 0.000 1.093 37 T CA 0.903 63.003 62.100 0.001 0.000 1.129 37 T CB -0.376 68.483 68.868 -0.015 0.000 0.899 37 T HN 0.398 nan 8.240 nan 0.000 0.491 38 L N 0.285 121.511 121.223 0.005 0.000 2.253 38 L HA 0.179 4.519 4.340 0.000 0.000 0.205 38 L C 2.755 179.624 176.870 -0.002 0.000 1.078 38 L CA 0.216 55.056 54.840 0.000 0.000 0.805 38 L CB -0.434 41.628 42.059 0.004 0.000 0.963 38 L HN 0.093 nan 8.230 nan 0.000 0.459 39 V N -0.295 119.624 119.914 0.008 0.000 2.379 39 V HA -0.154 3.966 4.120 0.000 0.000 0.245 39 V C 0.781 176.874 176.094 -0.001 0.000 1.044 39 V CA 1.347 63.652 62.300 0.009 0.000 1.036 39 V CB -0.339 31.498 31.823 0.024 0.000 0.664 39 V HN 0.393 nan 8.190 nan 0.000 0.453 40 E N 1.194 121.398 120.200 0.008 0.000 2.376 40 E HA 0.210 4.560 4.350 0.000 0.000 0.236 40 E C -2.012 174.571 176.600 -0.029 0.000 0.962 40 E CA -1.486 54.912 56.400 -0.004 0.000 0.768 40 E CB 1.203 30.961 29.700 0.097 0.000 1.236 40 E HN 0.399 nan 8.360 nan 0.000 0.431 41 P HA 0.007 nan 4.420 nan 0.000 0.251 41 P C 0.642 177.909 177.300 -0.055 0.000 1.223 41 P CA 0.350 63.419 63.100 -0.052 0.000 0.796 41 P CB 0.914 32.581 31.700 -0.055 0.000 1.068 42 E N -0.021 120.110 120.200 -0.116 0.000 3.262 42 E HA 0.078 4.428 4.350 0.000 0.000 0.485 42 E C 0.751 177.389 176.600 0.064 0.000 0.288 42 E CA 0.169 56.525 56.400 -0.074 0.000 2.824 42 E CB 0.026 29.588 29.700 -0.229 0.000 2.232 42 E HN -0.090 nan 8.360 nan 0.000 0.424 43 I N -0.545 120.143 120.570 0.198 0.000 4.338 43 I HA 0.046 4.216 4.170 0.000 0.000 0.315 43 I C 1.653 177.885 176.117 0.192 0.000 1.262 43 I CA 0.170 61.568 61.300 0.163 0.000 1.298 43 I CB 0.452 38.524 38.000 0.120 0.000 1.257 43 I HN 0.262 nan 8.210 nan 0.000 0.444 44 L N 1.971 123.351 121.223 0.263 0.000 2.599 44 L HA 0.069 4.409 4.340 0.000 0.000 0.230 44 L C 1.794 178.734 176.870 0.117 0.000 1.141 44 L CA 0.118 55.001 54.840 0.073 0.000 0.877 44 L CB -0.544 41.351 42.059 -0.273 0.000 1.009 44 L HN 0.232 nan 8.230 nan 0.000 0.447 45 R N -0.080 120.552 120.500 0.221 0.000 2.328 45 R HA -0.119 4.221 4.340 0.000 0.000 0.206 45 R C 1.378 177.772 176.300 0.155 0.000 0.990 45 R CA 0.516 56.720 56.100 0.173 0.000 1.085 45 R CB -1.055 29.343 30.300 0.164 0.000 0.998 45 R HN 0.245 nan 8.270 nan 0.000 0.484 46 F N 1.942 121.922 119.950 0.049 0.000 2.512 46 F HA 0.147 4.674 4.527 0.000 0.000 0.296 46 F C 1.578 177.421 175.800 0.072 0.000 1.110 46 F CA 0.721 58.761 58.000 0.067 0.000 1.446 46 F CB 0.304 39.334 39.000 0.049 0.000 1.092 46 F HN -0.040 nan 8.300 nan 0.000 0.554 47 K N -0.133 120.256 120.400 -0.018 0.000 2.148 47 K HA -0.079 4.241 4.320 0.000 0.000 0.204 47 K C 1.935 178.441 176.600 -0.157 0.000 1.050 47 K CA 1.567 57.776 56.287 -0.130 0.000 0.942 47 K CB -0.301 32.068 32.500 -0.219 0.000 0.724 47 K HN 0.325 nan 8.250 nan 0.000 0.446 48 V N -1.969 117.892 119.914 -0.088 0.000 3.217 48 V HA -0.112 4.008 4.120 0.000 0.000 0.264 48 V C 1.459 177.524 176.094 -0.049 0.000 1.135 48 V CA 1.012 63.281 62.300 -0.052 0.000 1.142 48 V CB -0.721 31.107 31.823 0.009 0.000 0.754 48 V HN 0.181 nan 8.190 nan 0.000 0.484 49 Y N 0.738 120.863 120.300 -0.291 0.000 2.458 49 Y HA 0.330 4.880 4.550 0.000 0.000 0.256 49 Y C 2.199 177.821 175.900 -0.462 0.000 1.159 49 Y CA 0.313 58.203 58.100 -0.351 0.000 1.261 49 Y CB 0.366 38.581 38.460 -0.409 0.000 1.119 49 Y HN 0.391 nan 8.280 nan 0.000 0.524 50 E N 0.847 120.792 120.200 -0.426 0.000 2.016 50 E HA -0.088 4.262 4.350 0.000 0.000 0.190 50 E C -0.815 175.625 176.600 -0.267 0.000 0.985 50 E CA 0.917 57.093 56.400 -0.373 0.000 0.802 50 E CB -0.501 29.073 29.700 -0.210 0.000 0.762 50 E HN 0.230 nan 8.360 nan 0.000 0.448 51 P HA -0.022 nan 4.420 nan 0.000 0.245 51 P C 0.831 178.004 177.300 -0.211 0.000 1.212 51 P CA 0.416 63.411 63.100 -0.176 0.000 0.774 51 P CB 0.255 31.880 31.700 -0.124 0.000 0.999 52 L N -0.758 120.283 121.223 -0.304 0.000 2.049 52 L HA -0.037 4.303 4.340 0.000 0.000 0.203 52 L C 2.190 178.890 176.870 -0.283 0.000 1.074 52 L CA 1.680 56.317 54.840 -0.338 0.000 0.749 52 L CB -1.497 40.228 42.059 -0.556 0.000 0.907 52 L HN -0.091 nan 8.230 nan 0.000 0.439 53 L N -1.296 119.746 121.223 -0.300 0.000 2.558 53 L HA 0.039 4.379 4.340 0.000 0.000 0.225 53 L C 2.023 178.820 176.870 -0.122 0.000 1.128 53 L CA 0.815 55.548 54.840 -0.178 0.000 0.868 53 L CB -0.597 41.388 42.059 -0.123 0.000 1.006 53 L HN 0.145 nan 8.230 nan 0.000 0.454 54 L N -0.483 120.655 121.223 -0.142 0.000 2.141 54 L HA -0.130 4.210 4.340 0.000 0.000 0.209 54 L C 2.375 179.180 176.870 -0.109 0.000 1.094 54 L CA 1.066 55.833 54.840 -0.121 0.000 0.763 54 L CB -0.027 41.945 42.059 -0.144 0.000 0.908 54 L HN 0.256 nan 8.230 nan 0.000 0.437 55 V N -2.855 116.991 119.914 -0.113 0.000 2.759 55 V HA 0.158 4.278 4.120 0.000 0.000 0.256 55 V C 1.519 177.559 176.094 -0.090 0.000 1.080 55 V CA 1.451 63.689 62.300 -0.103 0.000 1.101 55 V CB -0.457 31.303 31.823 -0.104 0.000 0.698 55 V HN 0.614 nan 8.190 nan 0.000 0.477 56 G N -0.046 108.708 108.800 -0.077 0.000 4.083 56 G HA2 -0.011 3.949 3.960 0.000 0.000 0.179 56 G HA3 -0.011 3.949 3.960 0.000 0.000 0.179 56 G C -0.129 174.744 174.900 -0.044 0.000 2.061 56 G CA -0.154 44.910 45.100 -0.059 0.000 1.122 56 G HN 0.424 nan 8.290 nan 0.000 0.350 57 L N 2.942 124.139 121.223 -0.043 0.000 2.399 57 L HA 0.453 4.793 4.340 0.000 0.000 0.265 57 L C 0.289 177.138 176.870 -0.035 0.000 1.089 57 L CA -0.911 53.913 54.840 -0.026 0.000 0.802 57 L CB 0.864 42.915 42.059 -0.015 0.000 1.180 57 L HN 0.601 nan 8.230 nan 0.000 0.454 58 D N 0.587 120.980 120.400 -0.010 0.000 2.354 58 D HA 0.219 4.859 4.640 0.000 0.000 0.247 58 D C -0.473 175.827 176.300 -0.001 0.000 1.138 58 D CA -0.492 53.505 54.000 -0.005 0.000 0.958 58 D CB 1.788 42.615 40.800 0.045 0.000 1.144 58 D HN 0.165 nan 8.370 nan 0.000 0.458 59 K N -0.982 119.415 120.400 -0.004 0.000 2.502 59 K HA 0.457 4.777 4.320 0.000 0.000 0.252 59 K C 0.099 176.821 176.600 0.203 0.000 1.043 59 K CA -0.744 55.555 56.287 0.021 0.000 0.999 59 K CB 0.445 32.888 32.500 -0.095 0.000 1.343 59 K HN 0.549 nan 8.250 nan 0.000 0.513 60 F N -1.569 118.394 119.950 0.021 0.000 2.507 60 F HA -0.436 4.091 4.527 0.000 0.000 0.690 60 F C 1.469 177.286 175.800 0.028 0.000 0.489 60 F CA 2.092 60.120 58.000 0.047 0.000 0.920 60 F CB -1.398 37.651 39.000 0.081 0.000 1.747 60 F HN 0.449 nan 8.300 nan 0.000 0.267 61 S N 0.401 116.208 115.700 0.178 0.000 2.387 61 S HA -0.069 4.401 4.470 0.000 0.000 0.226 61 S C 1.125 175.734 174.600 0.016 0.000 1.026 61 S CA 1.326 59.581 58.200 0.091 0.000 0.972 61 S CB -0.248 63.014 63.200 0.102 0.000 0.814 61 S HN 0.511 nan 8.310 nan 0.000 0.477 62 N N 0.927 119.631 118.700 0.007 0.000 2.234 62 N HA 0.212 4.953 4.740 0.000 0.000 0.217 62 N C 0.256 175.744 175.510 -0.038 0.000 1.028 62 N CA 0.488 53.533 53.050 -0.008 0.000 1.080 62 N CB -0.301 38.178 38.487 -0.014 0.000 1.341 62 N HN 0.164 nan 8.380 nan 0.000 0.574 63 I N 0.915 121.441 120.570 -0.074 0.000 2.498 63 I HA 0.239 4.409 4.170 0.000 0.000 0.301 63 I C -0.187 175.859 176.117 -0.118 0.000 0.984 63 I CA -0.803 60.433 61.300 -0.106 0.000 1.204 63 I CB 1.038 38.905 38.000 -0.221 0.000 1.362 63 I HN 0.176 nan 8.210 nan 0.000 0.471 64 D N 4.308 124.649 120.400 -0.098 0.000 2.210 64 D HA 0.595 5.235 4.640 0.000 0.000 0.249 64 D C -0.998 175.258 176.300 -0.073 0.000 1.062 64 D CA -0.044 53.901 54.000 -0.090 0.000 0.891 64 D CB 0.948 41.710 40.800 -0.065 0.000 1.186 64 D HN 0.249 nan 8.370 nan 0.000 0.432 65 I N 3.070 123.607 120.570 -0.055 0.000 2.466 65 I HA 0.422 4.592 4.170 0.000 0.000 0.289 65 I C -0.365 175.747 176.117 -0.009 0.000 1.026 65 I CA -0.528 60.755 61.300 -0.029 0.000 1.078 65 I CB 1.866 39.847 38.000 -0.032 0.000 1.249 65 I HN 0.225 nan 8.210 nan 0.000 0.429 66 R N 5.304 125.812 120.500 0.013 0.000 2.483 66 R HA 0.702 5.042 4.340 0.000 0.000 0.303 66 R C -1.026 175.310 176.300 0.059 0.000 0.987 66 R CA -0.782 55.313 56.100 -0.008 0.000 0.881 66 R CB 2.318 32.557 30.300 -0.102 0.000 1.177 66 R HN 0.519 nan 8.270 nan 0.000 0.451 67 V N 0.181 120.133 119.914 0.063 0.000 2.850 67 V HA 0.680 4.800 4.120 0.000 0.000 0.315 67 V C -0.175 175.974 176.094 0.090 0.000 1.064 67 V CA -1.086 61.278 62.300 0.107 0.000 0.979 67 V CB 2.000 33.867 31.823 0.073 0.000 1.039 67 V HN 0.663 nan 8.190 nan 0.000 0.452 68 R N 1.683 122.256 120.500 0.122 0.000 2.711 68 R HA 0.906 5.246 4.340 0.000 0.000 0.284 68 R C -1.415 174.937 176.300 0.086 0.000 0.968 68 R CA -0.795 55.361 56.100 0.093 0.000 0.924 68 R CB 2.237 32.601 30.300 0.107 0.000 1.162 68 R HN 0.721 nan 8.270 nan 0.000 0.465 69 V N 0.881 120.835 119.914 0.068 0.000 2.891 69 V HA 0.519 4.639 4.120 0.000 0.000 0.304 69 V C -1.445 174.682 176.094 0.056 0.000 1.171 69 V CA -0.211 62.126 62.300 0.062 0.000 0.943 69 V CB 2.427 34.279 31.823 0.049 0.000 1.037 69 V HN 0.870 nan 8.190 nan 0.000 0.427 70 T N 3.916 118.505 114.554 0.058 0.000 2.903 70 T HA 0.783 5.133 4.350 0.000 0.000 0.299 70 T C -0.314 174.416 174.700 0.049 0.000 1.093 70 T CA 0.584 62.714 62.100 0.050 0.000 1.002 70 T CB 1.272 70.170 68.868 0.049 0.000 1.127 70 T HN 2.628 nan 8.240 nan 0.000 0.488 71 G N 0.941 109.765 108.800 0.040 0.000 3.439 71 G HA2 0.456 4.416 3.960 0.000 0.000 0.684 71 G HA3 0.456 4.416 3.960 0.000 0.000 0.684 71 G C 0.279 175.195 174.900 0.027 0.000 1.005 71 G CA -0.154 44.966 45.100 0.034 0.000 0.837 71 G HN 2.068 nan 8.290 nan 0.000 0.470 72 G N 0.306 109.120 108.800 0.025 0.000 2.931 72 G HA2 0.624 4.584 3.960 0.000 0.000 0.675 72 G HA3 0.624 4.584 3.960 0.000 0.000 0.675 72 G C 0.709 175.632 174.900 0.039 0.000 1.339 72 G CA 0.637 45.750 45.100 0.021 0.000 0.866 72 G HN 2.292 nan 8.290 nan 0.000 0.616 73 G N -0.161 108.661 108.800 0.037 0.000 2.631 73 G HA2 0.413 4.373 3.960 0.000 0.000 0.271 73 G HA3 0.413 4.373 3.960 0.000 0.000 0.271 73 G C 0.971 175.938 174.900 0.112 0.000 1.302 73 G CA 0.418 45.557 45.100 0.065 0.000 1.002 73 G HN 1.141 nan 8.290 nan 0.000 0.519 74 H N -1.369 117.718 119.070 0.029 0.000 2.521 74 H HA -0.060 4.496 4.556 0.000 0.000 0.286 74 H C 2.116 177.484 175.328 0.068 0.000 1.034 74 H CA 1.037 57.111 56.048 0.043 0.000 1.278 74 H CB 0.399 30.183 29.762 0.036 0.000 1.386 74 H HN 0.142 nan 8.280 nan 0.000 0.567 75 V N -0.332 119.570 119.914 -0.020 0.000 2.649 75 V HA -0.121 3.999 4.120 0.000 0.000 0.248 75 V C 2.282 178.373 176.094 -0.005 0.000 1.054 75 V CA 1.415 63.685 62.300 -0.050 0.000 1.073 75 V CB 0.133 31.924 31.823 -0.053 0.000 0.699 75 V HN 0.336 nan 8.190 nan 0.000 0.463 76 S N -0.733 114.967 115.700 -0.000 0.000 2.412 76 S HA -0.132 4.338 4.470 0.000 0.000 0.223 76 S C 1.939 176.579 174.600 0.066 0.000 1.048 76 S CA 0.910 59.103 58.200 -0.011 0.000 0.954 76 S CB -0.155 63.028 63.200 -0.029 0.000 0.840 76 S HN 0.605 nan 8.310 nan 0.000 0.503 77 Q N 1.460 121.301 119.800 0.070 0.000 2.124 77 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 77 Q C 2.027 178.076 176.000 0.081 0.000 0.977 77 Q CA 1.859 57.705 55.803 0.072 0.000 0.850 77 Q CB -0.274 28.515 28.738 0.085 0.000 0.901 77 Q HN 0.535 nan 8.270 nan 0.000 0.429 78 V N -1.962 118.006 119.914 0.090 0.000 3.078 78 V HA -0.141 3.979 4.120 0.000 0.000 0.265 78 V C 1.134 177.213 176.094 -0.025 0.000 1.122 78 V CA 1.222 63.538 62.300 0.027 0.000 1.141 78 V CB -0.850 30.944 31.823 -0.048 0.000 0.735 78 V HN 0.318 nan 8.190 nan 0.000 0.498 79 Y N 0.580 120.845 120.300 -0.059 0.000 2.522 79 Y HA 0.590 5.140 4.550 0.000 0.000 0.277 79 Y C 2.642 178.503 175.900 -0.065 0.000 1.104 79 Y CA 0.566 58.628 58.100 -0.063 0.000 1.260 79 Y CB -0.299 38.111 38.460 -0.084 0.000 1.151 79 Y HN 0.231 nan 8.280 nan 0.000 0.539 80 A N 0.452 123.328 122.820 0.093 0.000 1.873 80 A HA -0.111 4.209 4.320 0.000 0.000 0.215 80 A C 2.120 179.687 177.584 -0.029 0.000 1.186 80 A CA 1.574 53.607 52.037 -0.007 0.000 0.616 80 A CB -0.957 18.024 19.000 -0.032 0.000 0.823 80 A HN 0.390 nan 8.150 nan 0.000 0.442 81 I N -0.932 119.635 120.570 -0.006 0.000 2.208 81 I HA -0.271 3.899 4.170 0.000 0.000 0.245 81 I C 2.746 178.848 176.117 -0.025 0.000 1.097 81 I CA 1.749 63.044 61.300 -0.008 0.000 1.363 81 I CB -0.336 37.669 38.000 0.008 0.000 1.051 81 I HN 0.363 nan 8.210 nan 0.000 0.413 82 R N 0.713 121.192 120.500 -0.035 0.000 2.081 82 R HA -0.241 4.099 4.340 0.000 0.000 0.235 82 R C 2.367 178.646 176.300 -0.034 0.000 1.131 82 R CA 1.805 57.872 56.100 -0.056 0.000 0.960 82 R CB -0.204 30.035 30.300 -0.102 0.000 0.856 82 R HN 0.406 nan 8.270 nan 0.000 0.436 83 Q N -0.587 119.203 119.800 -0.016 0.000 2.123 83 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 83 Q C 1.786 177.769 176.000 -0.029 0.000 0.966 83 Q CA 1.370 57.167 55.803 -0.010 0.000 0.845 83 Q CB 0.017 28.749 28.738 -0.010 0.000 0.907 83 Q HN 0.448 nan 8.270 nan 0.000 0.439 84 A N 0.497 123.291 122.820 -0.044 0.000 1.929 84 A HA -0.085 4.235 4.320 0.000 0.000 0.216 84 A C 1.912 179.483 177.584 -0.022 0.000 1.176 84 A CA 0.811 52.828 52.037 -0.034 0.000 0.628 84 A CB -0.446 18.532 19.000 -0.037 0.000 0.816 84 A HN 0.438 nan 8.150 nan 0.000 0.444 85 I N -0.224 120.326 120.570 -0.034 0.000 2.286 85 I HA -0.256 3.914 4.170 0.000 0.000 0.248 85 I C 2.879 178.961 176.117 -0.059 0.000 1.115 85 I CA 0.984 62.252 61.300 -0.053 0.000 1.392 85 I CB -0.211 37.745 38.000 -0.073 0.000 1.065 85 I HN 0.359 nan 8.210 nan 0.000 0.418 86 A N 0.534 123.328 122.820 -0.044 0.000 1.897 86 A HA -0.205 4.115 4.320 0.000 0.000 0.215 86 A C 2.255 179.829 177.584 -0.017 0.000 1.181 86 A CA 1.563 53.579 52.037 -0.035 0.000 0.620 86 A CB -0.339 18.651 19.000 -0.017 0.000 0.821 86 A HN 0.209 nan 8.150 nan 0.000 0.443 87 K N -0.100 120.298 120.400 -0.004 0.000 2.288 87 K HA 0.024 4.344 4.320 0.000 0.000 0.201 87 K C 1.551 178.166 176.600 0.025 0.000 1.048 87 K CA 1.209 57.505 56.287 0.014 0.000 0.956 87 K CB -0.441 32.072 32.500 0.021 0.000 0.746 87 K HN 0.343 nan 8.250 nan 0.000 0.461 88 G N -0.144 108.665 108.800 0.015 0.000 2.838 88 G HA2 -0.042 3.918 3.960 0.000 0.000 0.210 88 G HA3 -0.042 3.918 3.960 0.000 0.000 0.210 88 G C 1.081 176.002 174.900 0.035 0.000 1.153 88 G CA -0.193 44.926 45.100 0.032 0.000 0.778 88 G HN 0.185 nan 8.290 nan 0.000 0.539 89 L N 1.653 122.875 121.223 -0.003 0.000 2.095 89 L HA 0.008 4.348 4.340 0.000 0.000 0.204 89 L C 3.060 179.963 176.870 0.055 0.000 1.080 89 L CA 1.633 56.466 54.840 -0.013 0.000 0.759 89 L CB -0.526 41.499 42.059 -0.058 0.000 0.914 89 L HN 0.243 nan 8.230 nan 0.000 0.439 90 V N -2.680 117.258 119.914 0.039 0.000 2.759 90 V HA 0.018 4.138 4.120 0.000 0.000 0.256 90 V C 2.113 178.249 176.094 0.069 0.000 1.080 90 V CA 1.201 63.525 62.300 0.040 0.000 1.101 90 V CB -1.231 30.605 31.823 0.021 0.000 0.698 90 V HN 0.325 nan 8.190 nan 0.000 0.477 91 A N -1.889 120.989 122.820 0.096 0.000 2.345 91 A HA 0.357 4.677 4.320 0.000 0.000 0.225 91 A C 0.845 178.527 177.584 0.164 0.000 1.243 91 A CA -0.254 51.846 52.037 0.106 0.000 0.875 91 A CB -0.445 18.608 19.000 0.090 0.000 0.929 91 A HN 0.615 nan 8.150 nan 0.000 0.502 92 Y N -0.306 120.014 120.300 0.033 0.000 2.282 92 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 92 Y C 0.180 176.133 175.900 0.088 0.000 1.335 92 Y CA -0.773 57.359 58.100 0.054 0.000 1.529 92 Y CB 0.496 38.971 38.460 0.025 0.000 1.429 92 Y HN 0.375 nan 8.280 nan 0.000 0.563 93 H N 1.517 120.165 119.070 -0.703 0.000 2.667 93 H HA 0.377 4.933 4.556 0.000 0.000 0.353 93 H C -0.440 174.642 175.328 -0.411 0.000 1.072 93 H CA -0.465 55.330 56.048 -0.421 0.000 1.214 93 H CB 1.194 30.748 29.762 -0.346 0.000 1.600 93 H HN 0.608 nan 8.280 nan 0.000 0.527 94 Q N 2.628 122.187 119.800 -0.402 0.000 3.016 94 Q HA 0.345 4.685 4.340 0.000 0.000 0.209 94 Q C 0.232 176.140 176.000 -0.153 0.000 1.139 94 Q CA -0.373 55.346 55.803 -0.139 0.000 0.342 94 Q CB 0.498 29.226 28.738 -0.018 0.000 5.522 94 Q HN 0.606 nan 8.270 nan 0.000 0.305 95 K N -1.331 119.029 120.400 -0.067 0.000 2.711 95 K HA 0.211 4.531 4.320 0.000 0.000 0.197 95 K C 1.772 178.406 176.600 0.055 0.000 1.535 95 K CA 0.009 56.291 56.287 -0.008 0.000 1.170 95 K CB 0.676 33.206 32.500 0.049 0.000 1.596 95 K HN 0.141 nan 8.250 nan 0.000 0.584 96 Y N 1.368 121.605 120.300 -0.105 0.000 2.206 96 Y HA -0.179 4.371 4.550 0.000 0.000 0.292 96 Y C 1.000 176.822 175.900 -0.131 0.000 1.123 96 Y CA 0.960 59.008 58.100 -0.087 0.000 1.142 96 Y CB 0.648 39.077 38.460 -0.053 0.000 1.006 96 Y HN -0.152 nan 8.280 nan 0.000 0.518 97 V N -1.343 118.635 119.914 0.107 0.000 0.688 97 V HA -0.265 3.855 4.120 0.000 0.000 0.092 97 V C -0.735 175.332 176.094 -0.045 0.000 0.822 97 V CA 0.082 62.325 62.300 -0.095 0.000 3.107 97 V CB -0.724 30.970 31.823 -0.215 0.000 0.215 97 V HN 0.291 nan 8.190 nan 0.000 0.140 98 D N -1.789 118.597 120.400 -0.023 0.000 2.601 98 D HA 0.093 4.733 4.640 0.000 0.000 0.350 98 D C 1.148 177.437 176.300 -0.018 0.000 1.386 98 D CA 0.261 54.251 54.000 -0.017 0.000 0.929 98 D CB 0.599 41.436 40.800 0.062 0.000 1.456 98 D HN 0.539 nan 8.370 nan 0.000 0.430 99 E N 0.400 120.596 120.200 -0.007 0.000 2.208 99 E HA -0.046 4.304 4.350 0.000 0.000 0.193 99 E C 1.380 177.966 176.600 -0.023 0.000 0.988 99 E CA 0.772 57.173 56.400 0.002 0.000 0.828 99 E CB 0.322 30.038 29.700 0.026 0.000 0.763 99 E HN 0.333 nan 8.360 nan 0.000 0.478 100 Q N 0.038 119.801 119.800 -0.062 0.000 2.403 100 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 100 Q C 1.740 177.685 176.000 -0.090 0.000 0.932 100 Q CA 0.293 56.050 55.803 -0.077 0.000 0.945 100 Q CB 0.324 28.993 28.738 -0.115 0.000 1.045 100 Q HN 0.177 nan 8.270 nan 0.000 0.511 101 S N -0.793 114.855 115.700 -0.086 0.000 2.561 101 S HA -0.003 4.468 4.470 0.000 0.000 0.225 101 S C 1.558 176.126 174.600 -0.053 0.000 0.977 101 S CA 0.159 58.312 58.200 -0.079 0.000 0.926 101 S CB 0.097 63.252 63.200 -0.077 0.000 0.769 101 S HN 0.206 nan 8.310 nan 0.000 0.533 102 K N 1.981 122.360 120.400 -0.036 0.000 2.044 102 K HA -0.073 4.247 4.320 0.000 0.000 0.210 102 K C 1.837 178.422 176.600 -0.025 0.000 1.049 102 K CA 1.642 57.916 56.287 -0.021 0.000 0.927 102 K CB -0.292 32.203 32.500 -0.010 0.000 0.713 102 K HN 0.414 nan 8.250 nan 0.000 0.443 103 N N 0.569 119.249 118.700 -0.033 0.000 2.331 103 N HA -0.111 4.629 4.740 0.000 0.000 0.180 103 N C 1.359 176.843 175.510 -0.043 0.000 1.019 103 N CA 0.917 53.948 53.050 -0.033 0.000 0.881 103 N CB 0.121 38.587 38.487 -0.035 0.000 0.972 103 N HN 0.228 nan 8.380 nan 0.000 0.435 104 E N 0.572 120.737 120.200 -0.059 0.000 2.385 104 E HA 0.106 4.456 4.350 0.000 0.000 0.194 104 E C 1.937 178.489 176.600 -0.079 0.000 1.013 104 E CA 0.048 56.404 56.400 -0.073 0.000 0.866 104 E CB 0.171 29.818 29.700 -0.088 0.000 0.832 104 E HN 0.364 nan 8.360 nan 0.000 0.500 105 L N 0.314 121.501 121.223 -0.061 0.000 2.446 105 L HA 0.047 4.387 4.340 0.000 0.000 0.219 105 L C 2.395 179.255 176.870 -0.018 0.000 1.116 105 L CA 0.569 55.380 54.840 -0.049 0.000 0.844 105 L CB -0.002 42.040 42.059 -0.028 0.000 0.970 105 L HN -0.033 nan 8.230 nan 0.000 0.457 106 K N 0.644 121.035 120.400 -0.014 0.000 2.228 106 K HA -0.122 4.198 4.320 0.000 0.000 0.202 106 K C 1.809 178.406 176.600 -0.005 0.000 1.051 106 K CA 0.919 57.210 56.287 0.005 0.000 0.960 106 K CB 0.251 32.751 32.500 -0.001 0.000 0.743 106 K HN -0.001 nan 8.250 nan 0.000 0.458 107 K N -0.206 120.170 120.400 -0.040 0.000 2.469 107 K HA 0.144 4.464 4.320 0.000 0.000 0.201 107 K C 1.003 177.531 176.600 -0.120 0.000 1.028 107 K CA 0.078 56.331 56.287 -0.056 0.000 1.170 107 K CB 0.423 32.890 32.500 -0.055 0.000 0.874 107 K HN 0.165 nan 8.250 nan 0.000 0.507 108 A N 0.366 123.079 122.820 -0.179 0.000 1.843 108 A HA 0.023 4.343 4.320 0.000 0.000 0.213 108 A C 0.479 177.643 177.584 -0.699 0.000 1.202 108 A CA 0.816 52.600 52.037 -0.422 0.000 0.607 108 A CB -0.122 18.613 19.000 -0.443 0.000 0.847 108 A HN 0.252 nan 8.150 nan 0.000 0.445 109 F N 0.868 120.832 119.950 0.023 0.000 2.318 109 F HA 0.351 4.879 4.527 0.000 0.000 0.356 109 F C 0.647 176.479 175.800 0.053 0.000 1.109 109 F CA -0.271 57.758 58.000 0.048 0.000 1.234 109 F CB 0.923 39.964 39.000 0.069 0.000 1.545 109 F HN -0.005 nan 8.300 nan 0.000 0.534 110 T N 0.885 115.487 114.554 0.080 0.000 2.889 110 T HA 0.334 4.684 4.350 0.000 0.000 0.291 110 T C 0.968 175.731 174.700 0.104 0.000 0.995 110 T CA 0.564 62.699 62.100 0.059 0.000 1.092 110 T CB 0.641 69.511 68.868 0.004 0.000 0.954 110 T HN 0.917 nan 8.240 nan 0.000 0.506 111 S N 2.595 118.345 115.700 0.084 0.000 2.450 111 S HA -0.263 4.207 4.470 0.000 0.000 0.248 111 S C -0.049 174.638 174.600 0.145 0.000 1.240 111 S CA 1.216 59.470 58.200 0.090 0.000 1.532 111 S CB -2.379 60.867 63.200 0.076 0.000 1.941 111 S HN 0.987 nan 8.310 nan 0.000 0.623 112 Y N 2.534 122.870 120.300 0.059 0.000 2.686 112 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 112 Y C -0.885 175.059 175.900 0.073 0.000 0.996 112 Y CA -0.924 57.210 58.100 0.056 0.000 1.293 112 Y CB 0.891 39.383 38.460 0.053 0.000 1.092 112 Y HN 0.117 nan 8.280 nan 0.000 0.524 113 D N 5.464 125.754 120.400 -0.184 0.000 2.517 113 D HA 0.124 4.764 4.640 0.000 0.000 0.220 113 D C -0.184 176.054 176.300 -0.104 0.000 1.158 113 D CA -0.016 53.944 54.000 -0.066 0.000 0.992 113 D CB 0.099 40.868 40.800 -0.052 0.000 1.058 113 D HN 0.587 nan 8.370 nan 0.000 0.516 114 R N 0.027 120.529 120.500 0.004 0.000 2.575 114 R HA 0.327 4.667 4.340 0.000 0.000 0.281 114 R C 0.465 176.825 176.300 0.100 0.000 1.272 114 R CA -0.655 55.460 56.100 0.025 0.000 1.417 114 R CB 0.084 30.410 30.300 0.043 0.000 1.121 114 R HN 0.110 nan 8.270 nan 0.000 0.583 115 T N -1.220 113.407 114.554 0.123 0.000 2.973 115 T HA 0.192 4.542 4.350 0.000 0.000 0.308 115 T C 0.630 175.480 174.700 0.249 0.000 1.177 115 T CA -0.668 61.575 62.100 0.238 0.000 0.938 115 T CB 0.509 69.464 68.868 0.144 0.000 1.791 115 T HN 0.341 nan 8.240 nan 0.000 0.581 116 L N -0.690 120.674 121.223 0.235 0.000 2.966 116 L HA 0.483 4.823 4.340 0.000 0.000 0.262 116 L C 1.394 178.313 176.870 0.082 0.000 1.165 116 L CA 0.361 55.309 54.840 0.179 0.000 0.978 116 L CB -0.512 41.678 42.059 0.219 0.000 1.337 116 L HN 0.688 nan 8.230 nan 0.000 0.563 117 L N 0.206 121.466 121.223 0.062 0.000 2.071 117 L HA 0.238 4.578 4.340 0.000 0.000 0.201 117 L C 1.044 177.933 176.870 0.032 0.000 1.076 117 L CA 1.266 56.125 54.840 0.033 0.000 0.755 117 L CB -0.283 41.789 42.059 0.022 0.000 0.915 117 L HN 0.243 nan 8.230 nan 0.000 0.445 118 I N -1.115 119.475 120.570 0.034 0.000 3.110 118 I HA 0.607 4.777 4.170 0.000 0.000 0.314 118 I C 0.410 176.542 176.117 0.025 0.000 1.020 118 I CA -0.536 60.778 61.300 0.023 0.000 1.169 118 I CB -0.146 37.862 38.000 0.013 0.000 1.437 118 I HN 0.133 nan 8.210 nan 0.000 0.595 119 A N 0.952 123.778 122.820 0.009 0.000 2.264 119 A HA 0.383 4.703 4.320 0.000 0.000 0.304 119 A C -0.286 177.293 177.584 -0.009 0.000 1.100 119 A CA -0.598 51.438 52.037 -0.001 0.000 0.839 119 A CB 0.042 19.033 19.000 -0.016 0.000 1.121 119 A HN 0.780 nan 8.150 nan 0.000 0.496 120 D N 1.794 122.179 120.400 -0.026 0.000 2.435 120 D HA 0.186 4.826 4.640 0.000 0.000 0.230 120 D C -0.364 175.896 176.300 -0.066 0.000 1.215 120 D CA 0.515 54.477 54.000 -0.064 0.000 0.947 120 D CB 0.414 41.129 40.800 -0.141 0.000 1.048 120 D HN 0.285 nan 8.370 nan 0.000 0.512 121 S N 3.479 119.152 115.700 -0.045 0.000 3.530 121 S HA 0.213 4.683 4.470 0.000 0.000 0.279 121 S C 0.384 174.957 174.600 -0.044 0.000 1.280 121 S CA -0.353 57.825 58.200 -0.037 0.000 0.946 121 S CB 0.289 63.476 63.200 -0.021 0.000 1.501 121 S HN 0.257 nan 8.310 nan 0.000 0.498 122 R N 1.621 122.085 120.500 -0.060 0.000 2.584 122 R HA 0.503 4.843 4.340 0.000 0.000 0.276 122 R C -0.661 175.600 176.300 -0.065 0.000 1.046 122 R CA -0.693 55.367 56.100 -0.067 0.000 0.906 122 R CB 2.048 32.287 30.300 -0.100 0.000 1.215 122 R HN 0.313 nan 8.270 nan 0.000 0.449 123 R N 3.046 123.515 120.500 -0.051 0.000 2.680 123 R HA 0.305 4.645 4.340 0.000 0.000 0.278 123 R C -2.675 173.600 176.300 -0.042 0.000 1.582 123 R CA -1.624 54.450 56.100 -0.043 0.000 1.177 123 R CB 1.456 31.740 30.300 -0.027 0.000 1.232 123 R HN 0.307 nan 8.270 nan 0.000 0.528 124 P HA 0.070 nan 4.420 nan 0.000 0.267 124 P C -0.811 176.467 177.300 -0.035 0.000 1.328 124 P CA 0.309 63.380 63.100 -0.047 0.000 0.990 124 P CB 0.754 32.421 31.700 -0.055 0.000 1.168 125 E N 2.830 123.012 120.200 -0.031 0.000 2.950 125 E HA 0.432 4.782 4.350 0.000 0.000 0.234 125 E C -1.581 175.002 176.600 -0.027 0.000 0.936 125 E CA -1.340 55.046 56.400 -0.022 0.000 1.114 125 E CB -0.491 29.200 29.700 -0.015 0.000 1.555 125 E HN 0.261 nan 8.360 nan 0.000 0.488 126 P HA 0.122 nan 4.420 nan 0.000 0.323 126 P C -1.197 176.071 177.300 -0.052 0.000 1.319 126 P CA -0.210 62.870 63.100 -0.034 0.000 0.741 126 P CB 0.309 31.997 31.700 -0.019 0.000 1.545 127 K N -0.541 119.813 120.400 -0.077 0.000 2.259 127 K HA 0.607 4.927 4.320 0.000 0.000 0.249 127 K C -0.531 175.979 176.600 -0.151 0.000 0.942 127 K CA -1.028 55.186 56.287 -0.122 0.000 0.816 127 K CB 2.252 34.667 32.500 -0.141 0.000 1.155 127 K HN 0.134 nan 8.250 nan 0.000 0.428 128 K N 1.605 121.898 120.400 -0.178 0.000 2.185 128 K HA 0.384 4.704 4.320 0.000 0.000 0.240 128 K C -1.302 175.143 176.600 -0.259 0.000 0.983 128 K CA -0.786 55.422 56.287 -0.133 0.000 0.873 128 K CB 0.828 33.292 32.500 -0.060 0.000 1.118 128 K HN 0.470 nan 8.250 nan 0.000 0.441 129 F N 0.343 120.279 119.950 -0.023 0.000 2.408 129 F HA 0.409 4.936 4.527 0.000 0.000 0.344 129 F C 0.773 176.568 175.800 -0.009 0.000 1.112 129 F CA 0.328 58.318 58.000 -0.017 0.000 1.096 129 F CB 2.060 41.055 39.000 -0.009 0.000 1.129 129 F HN 0.739 nan 8.300 nan 0.000 0.486 130 G N 1.902 110.799 108.800 0.162 0.000 2.978 130 G HA2 0.422 4.382 3.960 0.000 0.000 0.193 130 G HA3 0.422 4.382 3.960 0.000 0.000 0.193 130 G C 0.088 175.039 174.900 0.086 0.000 1.038 130 G CA -0.211 44.962 45.100 0.122 0.000 1.103 130 G HN 1.497 nan 8.290 nan 0.000 0.574 131 G N 0.304 109.147 108.800 0.072 0.000 1.742 131 G HA2 0.331 4.291 3.960 0.000 0.000 0.185 131 G HA3 0.331 4.291 3.960 0.000 0.000 0.185 131 G C -0.555 174.328 174.900 -0.027 0.000 1.174 131 G CA 0.307 45.489 45.100 0.137 0.000 1.276 131 G HN 1.078 nan 8.290 nan 0.000 0.424 132 K N 0.574 120.697 120.400 -0.462 0.000 2.543 132 K HA 0.674 4.994 4.320 0.000 0.000 0.255 132 K C -0.611 175.617 176.600 -0.620 0.000 0.934 132 K CA 0.187 55.994 56.287 -0.800 0.000 0.810 132 K CB 1.737 33.361 32.500 -1.460 0.000 1.315 132 K HN 1.516 nan 8.250 nan 0.000 0.433 133 G N -0.018 108.565 108.800 -0.361 0.000 2.720 133 G HA2 0.780 4.740 3.960 0.000 0.000 0.295 133 G HA3 0.780 4.740 3.960 0.000 0.000 0.295 133 G C -0.946 173.859 174.900 -0.159 0.000 1.437 133 G CA 0.246 45.223 45.100 -0.205 0.000 0.886 133 G HN 0.690 nan 8.290 nan 0.000 0.509 134 A N 0.844 123.601 122.820 -0.104 0.000 3.155 134 A HA 0.693 5.014 4.320 0.000 0.000 0.119 134 A C -0.560 176.994 177.584 -0.051 0.000 1.394 134 A CA -0.232 51.756 52.037 -0.081 0.000 1.870 134 A CB 0.277 19.224 19.000 -0.088 0.000 1.800 134 A HN 0.762 nan 8.150 nan 0.000 0.783 135 R N -0.220 120.256 120.500 -0.041 0.000 2.538 135 R HA 0.636 4.976 4.340 0.000 0.000 0.292 135 R C -1.271 175.024 176.300 -0.007 0.000 1.008 135 R CA 0.340 56.428 56.100 -0.019 0.000 0.896 135 R CB 1.669 31.960 30.300 -0.015 0.000 1.187 135 R HN 1.289 nan 8.270 nan 0.000 0.440 136 S N 1.751 117.457 115.700 0.011 0.000 3.026 136 S HA -0.104 4.366 4.470 0.000 0.000 0.867 136 S C -0.436 174.189 174.600 0.042 0.000 0.627 136 S CA -0.408 57.810 58.200 0.030 0.000 1.547 136 S CB -0.121 63.097 63.200 0.030 0.000 1.065 136 S HN 0.765 nan 8.310 nan 0.000 0.794 137 R N 4.795 125.330 120.500 0.059 0.000 2.738 137 R HA 0.514 4.854 4.340 0.000 0.000 0.268 137 R C 0.288 176.682 176.300 0.157 0.000 1.062 137 R CA -0.292 55.862 56.100 0.091 0.000 1.158 137 R CB 0.355 30.703 30.300 0.081 0.000 1.046 137 R HN 0.488 nan 8.270 nan 0.000 0.493 138 F N 1.615 121.562 119.950 -0.005 0.000 2.410 138 F HA 0.067 4.594 4.527 0.000 0.000 0.334 138 F C -0.002 175.794 175.800 -0.007 0.000 1.134 138 F CA -0.293 57.702 58.000 -0.009 0.000 1.227 138 F CB 0.732 39.727 39.000 -0.008 0.000 1.194 138 F HN 0.695 nan 8.300 nan 0.000 0.571 139 Q N 4.313 124.077 119.800 -0.061 0.000 2.729 139 Q HA -0.187 4.153 4.340 0.000 0.000 0.184 139 Q C -1.494 174.443 176.000 -0.105 0.000 1.453 139 Q CA 0.697 56.330 55.803 -0.285 0.000 0.579 139 Q CB -0.437 27.960 28.738 -0.569 0.000 0.717 139 Q HN 0.593 nan 8.270 nan 0.000 0.316 140 K N 0.499 120.854 120.400 -0.074 0.000 2.570 140 K HA 0.215 4.535 4.320 0.000 0.000 0.256 140 K C 0.520 177.082 176.600 -0.065 0.000 0.939 140 K CA 0.245 56.504 56.287 -0.046 0.000 0.833 140 K CB 1.393 33.876 32.500 -0.029 0.000 1.318 140 K HN 0.529 nan 8.250 nan 0.000 0.433 141 S N 1.199 116.876 115.700 -0.038 0.000 2.348 141 S HA -0.037 4.433 4.470 0.000 0.000 0.219 141 S C 0.727 175.201 174.600 -0.211 0.000 1.033 141 S CA 0.735 58.909 58.200 -0.043 0.000 0.974 141 S CB -0.273 62.966 63.200 0.066 0.000 0.868 141 S HN 0.532 nan 8.310 nan 0.000 0.459 142 Y N 3.232 123.530 120.300 -0.004 0.000 2.595 142 Y HA 0.575 5.125 4.550 0.000 0.000 0.347 142 Y C 0.637 176.541 175.900 0.008 0.000 1.025 142 Y CA -0.775 57.326 58.100 0.002 0.000 1.295 142 Y CB 0.306 38.767 38.460 0.003 0.000 1.147 142 Y HN 0.264 nan 8.280 nan 0.000 0.515 143 R N 0.000 120.249 120.500 -0.419 0.000 2.786 143 R HA 0.000 4.340 4.340 0.000 0.000 0.208 143 R CA 0.000 55.984 56.100 -0.194 0.000 0.921 143 R CB 0.000 30.213 30.300 -0.144 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535