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 1fun_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N 0.140 114.719 114.554 0.041 0.000 2.964 2 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 2 T C 0.518 175.277 174.700 0.098 0.000 0.982 2 T CA 0.804 62.943 62.100 0.066 0.000 0.959 2 T CB 0.255 69.159 68.868 0.061 0.000 1.141 2 T HN 0.543 nan 8.240 nan 0.000 0.494 3 K N 1.048 121.500 120.400 0.086 0.000 2.427 3 K HA 0.817 5.137 4.320 -0.000 0.000 0.252 3 K C -1.314 175.331 176.600 0.074 0.000 0.931 3 K CA -0.734 55.619 56.287 0.111 0.000 0.793 3 K CB 2.794 35.363 32.500 0.114 0.000 1.211 3 K HN 0.143 nan 8.250 nan 0.000 0.426 4 A N 1.490 124.373 122.820 0.105 0.000 2.515 4 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 4 A C -1.567 176.106 177.584 0.150 0.000 1.094 4 A CA -0.779 51.304 52.037 0.077 0.000 0.718 4 A CB 2.107 21.088 19.000 -0.031 0.000 1.307 4 A HN 0.407 nan 8.150 nan 0.000 0.408 5 V N -0.268 119.709 119.914 0.106 0.000 3.012 5 V HA 0.837 4.957 4.120 -0.000 0.000 0.307 5 V C -0.910 175.233 176.094 0.082 0.000 1.166 5 V CA 0.243 62.581 62.300 0.063 0.000 0.974 5 V CB 2.047 33.857 31.823 -0.021 0.000 1.040 5 V HN 2.049 nan 8.190 nan 0.000 0.428 6 A N 4.785 127.649 122.820 0.072 0.000 2.375 6 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 6 A C -1.323 176.267 177.584 0.010 0.000 1.066 6 A CA -0.446 51.630 52.037 0.065 0.000 0.722 6 A CB 1.848 20.939 19.000 0.152 0.000 1.206 6 A HN 0.958 nan 8.150 nan 0.000 0.435 7 V N 4.244 124.156 119.914 -0.003 0.000 2.334 7 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 7 V C -0.027 176.059 176.094 -0.014 0.000 1.040 7 V CA -0.094 62.196 62.300 -0.018 0.000 0.866 7 V CB 0.731 32.542 31.823 -0.020 0.000 1.019 7 V HN 0.736 nan 8.190 nan 0.000 0.468 8 L N 6.906 128.121 121.223 -0.015 0.000 2.315 8 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 8 L C 0.283 177.136 176.870 -0.027 0.000 1.089 8 L CA -0.051 54.780 54.840 -0.015 0.000 0.833 8 L CB 0.368 42.425 42.059 -0.004 0.000 1.170 8 L HN 0.513 nan 8.230 nan 0.000 0.442 9 K N 2.423 122.806 120.400 -0.029 0.000 2.395 9 K HA 0.902 5.222 4.320 -0.000 0.000 0.245 9 K C -0.289 176.291 176.600 -0.034 0.000 1.017 9 K CA -0.826 55.443 56.287 -0.030 0.000 0.852 9 K CB 2.545 35.030 32.500 -0.025 0.000 1.311 9 K HN 0.657 nan 8.250 nan 0.000 0.452 10 G N 0.285 109.065 108.800 -0.032 0.000 2.387 10 G HA2 0.184 4.144 3.960 -0.000 0.000 0.294 10 G HA3 0.184 4.144 3.960 -0.000 0.000 0.294 10 G C -1.571 173.313 174.900 -0.026 0.000 1.509 10 G CA -0.823 44.258 45.100 -0.033 0.000 0.806 10 G HN 0.542 nan 8.290 nan 0.000 0.546 11 D N -0.200 120.187 120.400 -0.022 0.000 2.982 11 D HA 0.475 5.115 4.640 -0.000 0.000 0.238 11 D C 0.882 177.174 176.300 -0.014 0.000 1.168 11 D CA 0.408 54.399 54.000 -0.016 0.000 0.947 11 D CB 0.471 41.264 40.800 -0.012 0.000 1.147 11 D HN 0.761 nan 8.370 nan 0.000 0.450 12 G N 0.415 109.204 108.800 -0.018 0.000 2.782 12 G HA2 0.434 4.394 3.960 -0.000 0.000 0.304 12 G HA3 0.434 4.394 3.960 -0.000 0.000 0.304 12 G C -2.105 172.783 174.900 -0.021 0.000 1.315 12 G CA -0.986 44.104 45.100 -0.017 0.000 0.791 12 G HN 0.014 nan 8.290 nan 0.000 0.519 13 P HA 0.123 nan 4.420 nan 0.000 0.236 13 P C 0.411 177.690 177.300 -0.036 0.000 1.177 13 P CA 0.204 63.289 63.100 -0.025 0.000 0.773 13 P CB 0.343 32.030 31.700 -0.022 0.000 0.878 14 V N 2.896 122.783 119.914 -0.045 0.000 2.614 14 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 14 V C 0.519 176.581 176.094 -0.052 0.000 1.049 14 V CA 0.320 62.584 62.300 -0.060 0.000 1.038 14 V CB 0.356 32.133 31.823 -0.078 0.000 0.980 14 V HN 0.329 nan 8.190 nan 0.000 0.481 15 Q N 3.556 123.322 119.800 -0.055 0.000 2.594 15 Q HA 0.737 5.077 4.340 -0.000 0.000 0.278 15 Q C -0.720 175.248 176.000 -0.053 0.000 0.961 15 Q CA -0.764 55.011 55.803 -0.047 0.000 0.844 15 Q CB 2.320 31.035 28.738 -0.038 0.000 1.475 15 Q HN 0.872 nan 8.270 nan 0.000 0.389 16 G N 0.857 109.628 108.800 -0.048 0.000 2.506 16 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 16 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 16 G C -1.697 173.170 174.900 -0.056 0.000 1.425 16 G CA -0.811 44.254 45.100 -0.057 0.000 0.788 16 G HN 0.530 nan 8.290 nan 0.000 0.490 17 I N 1.257 121.780 120.570 -0.079 0.000 2.439 17 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 17 I C -0.846 175.170 176.117 -0.168 0.000 1.021 17 I CA -0.715 60.523 61.300 -0.103 0.000 1.091 17 I CB 1.725 39.664 38.000 -0.101 0.000 1.242 17 I HN 0.147 nan 8.210 nan 0.000 0.439 18 I N 5.794 126.258 120.570 -0.178 0.000 2.433 18 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 18 I C -0.210 175.625 176.117 -0.471 0.000 1.001 18 I CA -0.572 60.541 61.300 -0.312 0.000 1.119 18 I CB 1.689 39.570 38.000 -0.200 0.000 1.289 18 I HN 0.519 nan 8.210 nan 0.000 0.438 19 N N 5.632 123.861 118.700 -0.785 0.000 2.417 19 N HA 0.582 5.322 4.740 -0.000 0.000 0.300 19 N C -1.275 173.743 175.510 -0.820 0.000 1.102 19 N CA -0.286 52.214 53.050 -0.916 0.000 0.886 19 N CB 2.360 39.740 38.487 -1.845 0.000 1.203 19 N HN 0.249 nan 8.380 nan 0.000 0.496 20 F N 0.228 120.013 119.950 -0.275 0.000 2.540 20 F HA 0.344 4.871 4.527 -0.000 0.000 0.317 20 F C 0.325 176.194 175.800 0.114 0.000 1.104 20 F CA -0.715 57.277 58.000 -0.015 0.000 0.913 20 F CB 2.163 41.156 39.000 -0.012 0.000 1.170 20 F HN 0.341 nan 8.300 nan 0.000 0.450 21 E N 2.567 123.026 120.200 0.432 0.000 2.274 21 E HA 0.250 4.600 4.350 -0.000 0.000 0.269 21 E C -1.742 175.003 176.600 0.241 0.000 0.891 21 E CA -0.675 55.934 56.400 0.348 0.000 0.784 21 E CB 1.707 31.675 29.700 0.447 0.000 1.225 21 E HN 0.701 nan 8.360 nan 0.000 0.412 22 Q N 4.414 124.315 119.800 0.169 0.000 2.357 22 Q HA 0.280 4.620 4.340 -0.000 0.000 0.266 22 Q C -0.019 176.035 176.000 0.090 0.000 1.021 22 Q CA -0.349 55.526 55.803 0.120 0.000 0.784 22 Q CB 1.085 29.879 28.738 0.094 0.000 1.243 22 Q HN 0.540 nan 8.270 nan 0.000 0.465 23 K N 2.063 122.509 120.400 0.077 0.000 2.116 23 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 23 K C -0.197 176.428 176.600 0.042 0.000 1.052 23 K CA 0.975 57.295 56.287 0.055 0.000 0.952 23 K CB 0.378 32.903 32.500 0.043 0.000 0.729 23 K HN 0.555 nan 8.250 nan 0.000 0.446 24 E N -0.429 119.796 120.200 0.041 0.000 2.277 24 E HA 0.126 4.476 4.350 -0.000 0.000 0.266 24 E C 0.026 176.645 176.600 0.032 0.000 0.901 24 E CA -0.348 56.071 56.400 0.031 0.000 0.782 24 E CB 1.964 31.680 29.700 0.026 0.000 1.228 24 E HN -0.152 nan 8.360 nan 0.000 0.424 25 S N 1.775 117.488 115.700 0.023 0.000 2.392 25 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 25 S C 1.067 175.678 174.600 0.018 0.000 1.041 25 S CA 2.427 60.638 58.200 0.018 0.000 1.026 25 S CB -0.184 63.022 63.200 0.009 0.000 0.845 25 S HN 0.608 nan 8.310 nan 0.000 0.465 26 N N -0.001 118.709 118.700 0.018 0.000 2.235 26 N HA 0.307 5.047 4.740 -0.000 0.000 0.231 26 N C 0.217 175.745 175.510 0.030 0.000 1.177 26 N CA 0.156 53.217 53.050 0.018 0.000 0.874 26 N CB -0.071 38.420 38.487 0.006 0.000 1.097 26 N HN 0.275 nan 8.380 nan 0.000 0.518 27 G N 0.841 109.663 108.800 0.037 0.000 2.528 27 G HA2 0.462 4.422 3.960 -0.000 0.000 0.289 27 G HA3 0.462 4.422 3.960 -0.000 0.000 0.289 27 G C -2.510 172.426 174.900 0.059 0.000 1.192 27 G CA -1.301 43.825 45.100 0.043 0.000 0.921 27 G HN 0.065 nan 8.290 nan 0.000 0.512 28 P HA 0.206 nan 4.420 nan 0.000 0.272 28 P C -0.431 176.932 177.300 0.105 0.000 1.223 28 P CA -0.211 62.938 63.100 0.082 0.000 0.784 28 P CB 1.398 33.141 31.700 0.072 0.000 0.923 29 V N 2.681 122.677 119.914 0.136 0.000 2.481 29 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 29 V C 0.634 176.855 176.094 0.212 0.000 1.042 29 V CA -0.480 61.933 62.300 0.188 0.000 0.928 29 V CB 1.031 32.988 31.823 0.225 0.000 0.986 29 V HN 0.497 nan 8.190 nan 0.000 0.462 30 K N 3.257 123.805 120.400 0.245 0.000 2.240 30 K HA 0.602 4.922 4.320 -0.000 0.000 0.271 30 K C -1.193 175.606 176.600 0.331 0.000 1.018 30 K CA -0.364 56.075 56.287 0.255 0.000 0.874 30 K CB 1.336 33.966 32.500 0.217 0.000 1.098 30 K HN 0.534 nan 8.250 nan 0.000 0.458 31 V N 5.757 125.806 119.914 0.225 0.000 2.334 31 V HA 0.518 4.638 4.120 -0.000 0.000 0.281 31 V C -0.916 175.261 176.094 0.139 0.000 1.016 31 V CA -0.732 61.575 62.300 0.012 0.000 0.832 31 V CB -0.125 31.665 31.823 -0.055 0.000 0.999 31 V HN 0.874 nan 8.190 nan 0.000 0.439 32 W N 3.750 124.960 121.300 -0.150 0.000 2.950 32 W HA 0.970 5.630 4.660 -0.000 0.000 0.340 32 W C -0.016 176.432 176.519 -0.119 0.000 1.139 32 W CA -0.161 57.123 57.345 -0.102 0.000 1.188 32 W CB 1.764 31.188 29.460 -0.059 0.000 1.426 32 W HN 0.946 nan 8.180 nan 0.000 0.531 33 G N 0.547 109.304 108.800 -0.072 0.000 2.344 33 G HA2 0.421 4.381 3.960 -0.000 0.000 0.282 33 G HA3 0.421 4.381 3.960 -0.000 0.000 0.282 33 G C -1.754 173.094 174.900 -0.086 0.000 1.281 33 G CA -0.451 44.534 45.100 -0.192 0.000 0.877 33 G HN 0.825 nan 8.290 nan 0.000 0.494 34 S N -1.185 114.454 115.700 -0.103 0.000 2.564 34 S HA 0.831 5.301 4.470 -0.000 0.000 0.274 34 S C -1.136 173.403 174.600 -0.101 0.000 1.124 34 S CA -0.591 57.558 58.200 -0.085 0.000 0.869 34 S CB 1.228 64.398 63.200 -0.049 0.000 1.105 34 S HN 0.684 nan 8.310 nan 0.000 0.472 35 I N 3.411 123.914 120.570 -0.111 0.000 2.534 35 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 35 I C -0.637 175.417 176.117 -0.105 0.000 1.077 35 I CA -0.731 60.500 61.300 -0.116 0.000 1.051 35 I CB 2.192 40.096 38.000 -0.159 0.000 1.234 35 I HN 0.570 nan 8.210 nan 0.000 0.425 36 K N 3.327 123.675 120.400 -0.087 0.000 2.340 36 K HA 0.857 5.177 4.320 -0.000 0.000 0.244 36 K C 0.514 177.067 176.600 -0.079 0.000 0.973 36 K CA -0.382 55.860 56.287 -0.074 0.000 0.828 36 K CB 2.209 34.678 32.500 -0.052 0.000 1.226 36 K HN 0.750 nan 8.250 nan 0.000 0.437 37 G N 0.386 109.146 108.800 -0.067 0.000 2.175 37 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.244 37 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.244 37 G C -0.077 174.776 174.900 -0.079 0.000 0.982 37 G CA 0.136 45.199 45.100 -0.061 0.000 0.641 37 G HN 0.396 nan 8.290 nan 0.000 0.527 38 L N 1.087 122.236 121.223 -0.123 0.000 2.479 38 L HA 0.640 4.980 4.340 -0.000 0.000 0.249 38 L C 1.455 178.308 176.870 -0.029 0.000 1.178 38 L CA -0.055 54.670 54.840 -0.192 0.000 0.811 38 L CB 0.606 42.405 42.059 -0.433 0.000 1.187 38 L HN 0.347 nan 8.230 nan 0.000 0.480 39 T N -2.651 111.973 114.554 0.117 0.000 2.907 39 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 39 T C -0.188 174.641 174.700 0.214 0.000 1.004 39 T CA -0.870 61.325 62.100 0.157 0.000 1.063 39 T CB 1.391 70.352 68.868 0.155 0.000 0.992 39 T HN 0.597 nan 8.240 nan 0.000 0.483 40 E N 0.877 121.139 120.200 0.103 0.000 2.568 40 E HA 0.351 4.701 4.350 -0.000 0.000 0.262 40 E C 0.707 177.352 176.600 0.076 0.000 0.961 40 E CA 1.213 57.659 56.400 0.076 0.000 0.945 40 E CB -0.526 29.197 29.700 0.038 0.000 0.924 40 E HN 1.202 nan 8.360 nan 0.000 0.467 41 G N 2.296 111.136 108.800 0.066 0.000 2.408 41 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.682 41 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.682 41 G C -0.811 174.080 174.900 -0.014 0.000 1.303 41 G CA -0.611 44.488 45.100 -0.001 0.000 0.966 41 G HN 0.553 nan 8.290 nan 0.000 0.560 42 L N 1.091 122.257 121.223 -0.094 0.000 2.439 42 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 42 L C 0.333 177.043 176.870 -0.266 0.000 1.179 42 L CA -0.319 54.477 54.840 -0.073 0.000 0.828 42 L CB 0.617 42.654 42.059 -0.037 0.000 1.106 42 L HN 0.567 nan 8.230 nan 0.000 0.467 43 H N 1.266 120.354 119.070 0.030 0.000 2.877 43 H HA 0.181 4.737 4.556 -0.000 0.000 0.347 43 H C -0.050 175.333 175.328 0.090 0.000 1.042 43 H CA -0.631 55.450 56.048 0.055 0.000 1.276 43 H CB 2.011 31.788 29.762 0.026 0.000 1.681 43 H HN 0.773 nan 8.280 nan 0.000 0.521 44 G N 1.962 110.885 108.800 0.206 0.000 2.353 44 G HA2 0.132 4.092 3.960 -0.000 0.000 0.239 44 G HA3 0.132 4.092 3.960 -0.000 0.000 0.239 44 G C -0.872 174.117 174.900 0.148 0.000 1.295 44 G CA 0.163 45.333 45.100 0.118 0.000 0.884 44 G HN 0.322 nan 8.290 nan 0.000 0.537 45 F N 2.693 122.584 119.950 -0.099 0.000 2.499 45 F HA 0.531 5.058 4.527 -0.000 0.000 0.333 45 F C 0.087 175.947 175.800 0.100 0.000 1.138 45 F CA -1.150 56.841 58.000 -0.016 0.000 0.945 45 F CB 1.135 40.174 39.000 0.064 0.000 1.181 45 F HN 0.636 nan 8.300 nan 0.000 0.435 46 H N 2.439 121.507 119.070 -0.003 0.000 2.949 46 H HA 0.741 5.297 4.556 -0.000 0.000 0.356 46 H C -1.429 173.833 175.328 -0.110 0.000 1.212 46 H CA -1.523 54.474 56.048 -0.085 0.000 1.136 46 H CB 2.358 32.052 29.762 -0.113 0.000 1.869 46 H HN 0.199 nan 8.280 nan 0.000 0.556 47 V N 2.159 122.107 119.914 0.056 0.000 2.407 47 V HA 0.149 4.269 4.120 -0.000 0.000 0.291 47 V C -0.217 175.934 176.094 0.096 0.000 1.018 47 V CA -0.577 61.751 62.300 0.047 0.000 0.842 47 V CB 0.769 32.577 31.823 -0.025 0.000 0.996 47 V HN 0.702 nan 8.190 nan 0.000 0.426 48 H N 2.442 121.504 119.070 -0.014 0.000 2.508 48 H HA 0.222 4.778 4.556 -0.000 0.000 0.358 48 H C 0.896 176.188 175.328 -0.059 0.000 1.212 48 H CA -0.262 55.807 56.048 0.035 0.000 1.356 48 H CB 2.202 32.026 29.762 0.104 0.000 1.525 48 H HN 0.749 nan 8.280 nan 0.000 0.578 49 E N 1.736 121.922 120.200 -0.024 0.000 2.051 49 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 49 E C -0.459 175.813 176.600 -0.546 0.000 0.991 49 E CA 1.096 57.289 56.400 -0.344 0.000 0.799 49 E CB 0.217 29.542 29.700 -0.624 0.000 0.748 49 E HN 0.288 nan 8.360 nan 0.000 0.449 50 F N -0.884 119.098 119.950 0.053 0.000 2.450 50 F HA 0.438 4.965 4.527 -0.000 0.000 0.332 50 F C 1.042 176.836 175.800 -0.011 0.000 1.093 50 F CA -0.597 57.409 58.000 0.010 0.000 1.003 50 F CB 1.796 40.809 39.000 0.023 0.000 1.151 50 F HN -0.107 nan 8.300 nan 0.000 0.474 51 G N 0.814 109.704 108.800 0.151 0.000 3.678 51 G HA2 0.027 3.987 3.960 -0.000 0.000 0.287 51 G HA3 0.027 3.987 3.960 -0.000 0.000 0.287 51 G C -0.656 174.286 174.900 0.070 0.000 1.280 51 G CA -0.167 44.969 45.100 0.060 0.000 1.118 51 G HN 0.544 nan 8.290 nan 0.000 0.563 52 D N 0.332 120.797 120.400 0.109 0.000 2.373 52 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 52 D C 0.075 176.395 176.300 0.033 0.000 1.091 52 D CA -0.358 53.672 54.000 0.050 0.000 0.840 52 D CB 0.470 41.279 40.800 0.016 0.000 1.060 52 D HN 0.205 nan 8.370 nan 0.000 0.502 53 N N 2.068 120.775 118.700 0.011 0.000 2.351 53 N HA -0.015 4.725 4.740 -0.000 0.000 0.254 53 N C 1.411 176.917 175.510 -0.007 0.000 1.241 53 N CA -0.043 53.007 53.050 0.001 0.000 0.883 53 N CB 0.852 39.336 38.487 -0.005 0.000 1.202 53 N HN 0.438 nan 8.380 nan 0.000 0.512 54 T N -2.272 112.277 114.554 -0.009 0.000 2.788 54 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 54 T C 1.581 176.273 174.700 -0.013 0.000 1.044 54 T CA 0.994 63.085 62.100 -0.014 0.000 1.139 54 T CB -0.030 68.826 68.868 -0.020 0.000 0.867 54 T HN 0.105 nan 8.240 nan 0.000 0.454 55 A N 0.648 123.461 122.820 -0.012 0.000 2.500 55 A HA 0.712 5.032 4.320 -0.000 0.000 0.267 55 A C 1.268 178.847 177.584 -0.008 0.000 1.290 55 A CA 0.250 52.281 52.037 -0.010 0.000 0.928 55 A CB -0.861 18.133 19.000 -0.010 0.000 1.066 55 A HN 1.368 nan 8.150 nan 0.000 0.516 56 G N -1.479 107.315 108.800 -0.010 0.000 2.615 56 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 56 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 56 G C 0.808 175.698 174.900 -0.016 0.000 1.339 56 G CA -0.369 44.722 45.100 -0.014 0.000 0.884 56 G HN 0.665 nan 8.290 nan 0.000 0.559 57 c N 0.607 119.187 118.600 -0.032 0.000 2.410 57 c HA -0.007 4.563 4.570 -0.000 0.000 0.281 57 c C 3.293 177.368 174.090 -0.025 0.000 1.318 57 c CA 2.470 58.766 56.329 -0.055 0.000 1.776 57 c CB -1.927 40.524 42.510 -0.099 0.000 1.942 57 c HN 1.160 nan 8.230 nan 0.000 0.508 58 T N 0.660 115.215 114.554 0.001 0.000 2.833 58 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 58 T C 1.637 176.367 174.700 0.051 0.000 1.054 58 T CA 1.840 63.959 62.100 0.032 0.000 1.135 58 T CB -0.653 68.231 68.868 0.027 0.000 0.869 58 T HN 0.678 nan 8.240 nan 0.000 0.466 59 S N 1.819 117.539 115.700 0.033 0.000 2.555 59 S HA 0.355 4.825 4.470 -0.000 0.000 0.230 59 S C 2.134 176.793 174.600 0.098 0.000 0.978 59 S CA 0.301 58.522 58.200 0.034 0.000 0.934 59 S CB -0.526 62.674 63.200 -0.002 0.000 0.766 59 S HN 0.687 nan 8.310 nan 0.000 0.533 60 A N 1.475 124.371 122.820 0.127 0.000 2.248 60 A HA 0.493 4.813 4.320 -0.000 0.000 0.210 60 A C 1.513 179.335 177.584 0.397 0.000 1.174 60 A CA 0.537 52.703 52.037 0.215 0.000 0.750 60 A CB -1.429 17.621 19.000 0.082 0.000 0.780 60 A HN 1.339 nan 8.150 nan 0.000 0.478 61 G N -0.523 108.516 108.800 0.398 0.000 2.752 61 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.234 61 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.234 61 G C -2.253 172.878 174.900 0.385 0.000 1.367 61 G CA -0.224 45.152 45.100 0.459 0.000 0.879 61 G HN 0.486 nan 8.290 nan 0.000 0.563 62 P HA 0.218 nan 4.420 nan 0.000 0.279 62 P C 0.070 177.308 177.300 -0.104 0.000 1.282 62 P CA -0.373 62.745 63.100 0.030 0.000 0.788 62 P CB 0.372 32.042 31.700 -0.050 0.000 1.139 63 H N -1.057 117.706 119.070 -0.513 0.000 2.948 63 H HA -0.026 4.530 4.556 -0.000 0.000 0.351 63 H C 0.038 175.155 175.328 -0.352 0.000 1.079 63 H CA -0.502 55.200 56.048 -0.576 0.000 1.407 63 H CB -0.004 29.332 29.762 -0.709 0.000 1.373 63 H HN 0.302 nan 8.280 nan 0.000 0.605 64 F N 3.610 123.408 119.950 -0.253 0.000 2.519 64 F HA 0.015 4.542 4.527 -0.000 0.000 0.375 64 F C 0.097 175.768 175.800 -0.216 0.000 1.084 64 F CA -0.683 57.177 58.000 -0.234 0.000 1.147 64 F CB -0.228 38.657 39.000 -0.192 0.000 1.088 64 F HN 0.445 nan 8.300 nan 0.000 0.555 65 N N 8.439 126.819 118.700 -0.533 0.000 2.726 65 N HA 0.317 5.057 4.740 -0.000 0.000 0.253 65 N C -2.069 173.165 175.510 -0.459 0.000 1.530 65 N CA -1.742 51.022 53.050 -0.476 0.000 0.772 65 N CB 0.738 39.029 38.487 -0.326 0.000 1.220 65 N HN 0.268 nan 8.380 nan 0.000 0.508 66 P HA -0.075 nan 4.420 nan 0.000 0.217 66 P C 0.694 177.872 177.300 -0.203 0.000 1.150 66 P CA 0.868 63.733 63.100 -0.392 0.000 0.832 66 P CB 0.483 31.927 31.700 -0.427 0.000 0.787 67 L N -0.218 120.884 121.223 -0.201 0.000 2.715 67 L HA 0.159 4.498 4.340 -0.000 0.000 0.238 67 L C 0.534 177.363 176.870 -0.068 0.000 1.212 67 L CA -0.206 54.580 54.840 -0.091 0.000 1.017 67 L CB -1.035 40.985 42.059 -0.065 0.000 1.269 67 L HN -0.164 nan 8.230 nan 0.000 0.452 68 S N 0.658 116.312 115.700 -0.076 0.000 3.367 68 S HA -0.210 4.260 4.470 -0.000 0.000 0.375 68 S C 0.796 175.389 174.600 -0.011 0.000 0.962 68 S CA 0.818 58.994 58.200 -0.039 0.000 1.229 68 S CB -1.074 62.108 63.200 -0.031 0.000 0.905 68 S HN 0.523 nan 8.310 nan 0.000 0.482 69 R N 0.284 120.786 120.500 0.004 0.000 2.602 69 R HA 0.498 4.838 4.340 -0.000 0.000 0.237 69 R C 0.741 177.058 176.300 0.030 0.000 1.219 69 R CA -0.895 55.204 56.100 -0.003 0.000 1.121 69 R CB 0.717 30.993 30.300 -0.039 0.000 1.408 69 R HN 0.184 nan 8.270 nan 0.000 0.559 70 K N 0.174 120.546 120.400 -0.046 0.000 2.440 70 K HA 0.119 4.439 4.320 -0.000 0.000 0.252 70 K C -0.221 176.150 176.600 -0.380 0.000 1.044 70 K CA -0.451 55.786 56.287 -0.083 0.000 0.962 70 K CB 0.278 32.736 32.500 -0.070 0.000 1.269 70 K HN 0.407 nan 8.250 nan 0.000 0.505 71 H N -1.392 117.367 119.070 -0.517 0.000 2.483 71 H HA 0.514 5.070 4.556 -0.000 0.000 0.338 71 H C -0.364 174.759 175.328 -0.342 0.000 1.152 71 H CA 0.190 55.778 56.048 -0.766 0.000 1.264 71 H CB 1.341 30.847 29.762 -0.426 0.000 1.510 71 H HN 0.632 nan 8.280 nan 0.000 0.530 72 G N 1.024 109.229 108.800 -0.992 0.000 2.488 72 G HA2 0.425 4.385 3.960 -0.000 0.000 0.301 72 G HA3 0.425 4.385 3.960 -0.000 0.000 0.301 72 G C -0.514 174.121 174.900 -0.442 0.000 1.339 72 G CA -0.490 44.296 45.100 -0.524 0.000 0.803 72 G HN 0.862 nan 8.290 nan 0.000 0.482 73 G N -0.324 108.360 108.800 -0.194 0.000 2.594 73 G HA2 0.471 4.431 3.960 -0.000 0.000 0.243 73 G HA3 0.471 4.431 3.960 -0.000 0.000 0.243 73 G C -0.604 174.246 174.900 -0.083 0.000 1.229 73 G CA -0.366 44.681 45.100 -0.089 0.000 0.843 73 G HN 0.415 nan 8.290 nan 0.000 0.578 74 P HA -0.035 nan 4.420 nan 0.000 0.228 74 P C 0.836 178.136 177.300 0.000 0.000 1.151 74 P CA 1.068 64.170 63.100 0.002 0.000 0.770 74 P CB 0.353 32.088 31.700 0.058 0.000 0.786 75 K N -0.822 119.574 120.400 -0.006 0.000 2.358 75 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 75 K C 0.112 176.701 176.600 -0.019 0.000 1.025 75 K CA -0.223 56.062 56.287 -0.003 0.000 1.104 75 K CB 0.301 32.805 32.500 0.006 0.000 0.855 75 K HN 0.129 nan 8.250 nan 0.000 0.531 76 D N 1.060 121.435 120.400 -0.041 0.000 2.329 76 D HA -0.022 4.618 4.640 -0.000 0.000 0.246 76 D C 0.999 177.268 176.300 -0.052 0.000 1.111 76 D CA 0.086 54.054 54.000 -0.053 0.000 0.941 76 D CB 1.525 42.276 40.800 -0.082 0.000 1.169 76 D HN -0.077 nan 8.370 nan 0.000 0.441 77 E N 0.473 120.646 120.200 -0.045 0.000 2.112 77 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 77 E C 0.043 176.610 176.600 -0.055 0.000 0.979 77 E CA 0.849 57.226 56.400 -0.039 0.000 0.814 77 E CB 0.167 29.850 29.700 -0.028 0.000 0.762 77 E HN 0.318 nan 8.360 nan 0.000 0.460 78 E N 0.574 120.731 120.200 -0.072 0.000 2.044 78 E HA 0.298 4.648 4.350 -0.000 0.000 0.282 78 E C -1.005 175.504 176.600 -0.151 0.000 1.031 78 E CA -0.374 55.970 56.400 -0.092 0.000 0.824 78 E CB 0.172 29.824 29.700 -0.081 0.000 1.076 78 E HN 0.197 nan 8.360 nan 0.000 0.395 79 R N 1.577 121.977 120.500 -0.166 0.000 2.728 79 R HA 0.392 4.732 4.340 -0.000 0.000 0.274 79 R C -1.216 174.975 176.300 -0.182 0.000 1.032 79 R CA -0.804 55.138 56.100 -0.263 0.000 0.866 79 R CB 0.228 30.388 30.300 -0.234 0.000 1.263 79 R HN 0.420 nan 8.270 nan 0.000 0.475 80 H N -0.024 118.972 119.070 -0.123 0.000 2.615 80 H HA 0.169 4.725 4.556 -0.000 0.000 0.363 80 H C 0.816 176.042 175.328 -0.169 0.000 1.148 80 H CA -0.504 55.465 56.048 -0.133 0.000 1.401 80 H CB 1.368 31.111 29.762 -0.031 0.000 1.461 80 H HN 0.301 nan 8.280 nan 0.000 0.588 81 V N 2.222 122.050 119.914 -0.143 0.000 2.407 81 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 81 V C 2.321 178.425 176.094 0.016 0.000 1.055 81 V CA 2.277 64.474 62.300 -0.172 0.000 1.049 81 V CB -0.726 30.825 31.823 -0.453 0.000 0.662 81 V HN 1.075 nan 8.190 nan 0.000 0.455 82 G N -0.440 108.395 108.800 0.059 0.000 2.776 82 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.209 82 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.209 82 G C 0.171 175.068 174.900 -0.004 0.000 1.145 82 G CA -0.027 45.116 45.100 0.072 0.000 0.791 82 G HN 0.474 nan 8.290 nan 0.000 0.530 83 D N 0.861 121.276 120.400 0.025 0.000 2.416 83 D HA 0.172 4.812 4.640 -0.000 0.000 0.240 83 D C 1.136 177.493 176.300 0.096 0.000 1.250 83 D CA -0.000 54.019 54.000 0.032 0.000 0.967 83 D CB 1.024 41.761 40.800 -0.105 0.000 1.059 83 D HN 0.134 nan 8.370 nan 0.000 0.512 84 L N 1.291 122.621 121.223 0.178 0.000 2.629 84 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 84 L C 1.578 178.614 176.870 0.277 0.000 1.151 84 L CA -0.219 54.743 54.840 0.203 0.000 0.924 84 L CB -0.502 41.660 42.059 0.172 0.000 1.137 84 L HN 0.539 nan 8.230 nan 0.000 0.457 85 G N 0.694 109.662 108.800 0.280 0.000 2.498 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 85 G C -0.281 174.791 174.900 0.288 0.000 1.170 85 G CA -0.428 44.822 45.100 0.250 0.000 0.944 85 G HN 0.283 nan 8.290 nan 0.000 0.567 86 N N -0.214 118.609 118.700 0.206 0.000 2.292 86 N HA 0.670 5.410 4.740 -0.000 0.000 0.303 86 N C -0.350 175.215 175.510 0.092 0.000 1.140 86 N CA 0.315 53.461 53.050 0.161 0.000 0.788 86 N CB 2.168 40.719 38.487 0.107 0.000 1.361 86 N HN 1.444 nan 8.380 nan 0.000 0.489 87 V N -1.549 118.383 119.914 0.030 0.000 2.680 87 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 87 V C -0.156 175.941 176.094 0.006 0.000 1.052 87 V CA -0.464 61.787 62.300 -0.082 0.000 0.908 87 V CB 1.594 33.207 31.823 -0.350 0.000 1.001 87 V HN 0.547 nan 8.190 nan 0.000 0.431 88 T N 4.031 118.583 114.554 -0.003 0.000 2.829 88 T HA 0.787 5.137 4.350 -0.000 0.000 0.282 88 T C 0.132 174.851 174.700 0.033 0.000 0.990 88 T CA 0.168 62.289 62.100 0.035 0.000 1.028 88 T CB 1.409 70.286 68.868 0.016 0.000 0.951 88 T HN 1.399 nan 8.240 nan 0.000 0.460 89 A N 3.064 125.937 122.820 0.088 0.000 2.305 89 A HA 0.656 4.976 4.320 -0.000 0.000 0.322 89 A C 0.110 177.717 177.584 0.037 0.000 1.187 89 A CA -0.940 51.129 52.037 0.052 0.000 0.825 89 A CB 0.381 19.439 19.000 0.097 0.000 1.164 89 A HN 0.885 nan 8.150 nan 0.000 0.498 90 D N 1.231 121.638 120.400 0.012 0.000 2.478 90 D HA 0.220 4.860 4.640 -0.000 0.000 0.269 90 D C 0.707 177.014 176.300 0.012 0.000 1.232 90 D CA -0.509 53.497 54.000 0.010 0.000 1.059 90 D CB 0.368 41.168 40.800 0.000 0.000 1.104 90 D HN 0.435 nan 8.370 nan 0.000 0.566 91 K N -0.919 119.486 120.400 0.008 0.000 2.286 91 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 91 K C 0.176 176.779 176.600 0.005 0.000 1.045 91 K CA 1.218 57.510 56.287 0.008 0.000 0.935 91 K CB -0.214 32.289 32.500 0.005 0.000 0.737 91 K HN 0.377 nan 8.250 nan 0.000 0.460 92 D N -0.234 120.166 120.400 0.001 0.000 2.368 92 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 92 D C 0.690 176.984 176.300 -0.010 0.000 1.112 92 D CA 0.311 54.309 54.000 -0.004 0.000 0.834 92 D CB 0.674 41.471 40.800 -0.007 0.000 0.953 92 D HN 0.328 nan 8.370 nan 0.000 0.505 93 G N 0.791 109.587 108.800 -0.007 0.000 2.249 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 93 G C 0.184 175.058 174.900 -0.043 0.000 1.036 93 G CA 0.203 45.291 45.100 -0.020 0.000 0.824 93 G HN 0.289 nan 8.290 nan 0.000 0.504 94 V N 0.039 119.932 119.914 -0.036 0.000 2.459 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.295 94 V C 0.460 176.522 176.094 -0.054 0.000 1.029 94 V CA -0.246 62.025 62.300 -0.047 0.000 0.874 94 V CB 1.862 33.665 31.823 -0.033 0.000 0.985 94 V HN 1.141 nan 8.190 nan 0.000 0.438 95 A N 3.227 125.998 122.820 -0.083 0.000 2.277 95 A HA 0.589 4.909 4.320 -0.000 0.000 0.318 95 A C -0.444 177.083 177.584 -0.095 0.000 1.339 95 A CA -0.574 51.404 52.037 -0.099 0.000 0.875 95 A CB 0.188 19.092 19.000 -0.160 0.000 1.158 95 A HN 0.742 nan 8.150 nan 0.000 0.514 96 D N 3.012 123.376 120.400 -0.061 0.000 2.494 96 D HA 0.237 4.877 4.640 -0.000 0.000 0.217 96 D C 0.323 176.596 176.300 -0.046 0.000 1.153 96 D CA 0.217 54.195 54.000 -0.037 0.000 0.954 96 D CB 1.016 41.810 40.800 -0.009 0.000 1.034 96 D HN 0.245 nan 8.370 nan 0.000 0.518 97 V N 1.506 121.367 119.914 -0.088 0.000 2.694 97 V HA 0.080 4.200 4.120 -0.000 0.000 0.306 97 V C 0.977 177.071 176.094 0.001 0.000 1.054 97 V CA 0.515 62.749 62.300 -0.110 0.000 1.161 97 V CB 1.153 32.853 31.823 -0.206 0.000 0.916 97 V HN 0.458 nan 8.190 nan 0.000 0.490 98 S N 5.162 120.871 115.700 0.014 0.000 2.479 98 S HA 0.540 5.010 4.470 -0.000 0.000 0.169 98 S C -0.922 173.719 174.600 0.068 0.000 1.181 98 S CA -0.477 57.762 58.200 0.065 0.000 1.169 98 S CB -0.106 63.120 63.200 0.043 0.000 1.384 98 S HN 0.534 nan 8.310 nan 0.000 0.412 99 I N 2.275 122.906 120.570 0.102 0.000 2.646 99 I HA 0.566 4.736 4.170 -0.000 0.000 0.299 99 I C -0.234 175.963 176.117 0.132 0.000 1.036 99 I CA -0.661 60.712 61.300 0.121 0.000 1.074 99 I CB 2.229 40.335 38.000 0.176 0.000 1.258 99 I HN 0.438 nan 8.210 nan 0.000 0.430 100 E N 3.764 124.034 120.200 0.117 0.000 2.260 100 E HA 0.366 4.716 4.350 -0.000 0.000 0.266 100 E C -1.926 174.742 176.600 0.113 0.000 0.887 100 E CA -0.526 55.944 56.400 0.117 0.000 0.777 100 E CB 2.183 31.934 29.700 0.085 0.000 1.205 100 E HN 0.560 nan 8.360 nan 0.000 0.414 101 D N 1.146 121.624 120.400 0.130 0.000 2.527 101 D HA 0.359 4.999 4.640 -0.000 0.000 0.233 101 D C -0.304 176.058 176.300 0.105 0.000 1.063 101 D CA -0.457 53.612 54.000 0.115 0.000 0.880 101 D CB 2.010 42.891 40.800 0.134 0.000 1.457 101 D HN 0.219 nan 8.370 nan 0.000 0.475 102 S N 0.401 116.152 115.700 0.085 0.000 2.523 102 S HA 0.089 4.559 4.470 -0.000 0.000 0.217 102 S C 1.399 176.051 174.600 0.087 0.000 0.996 102 S CA -0.256 57.991 58.200 0.078 0.000 0.921 102 S CB 0.589 63.824 63.200 0.059 0.000 0.829 102 S HN 0.381 nan 8.310 nan 0.000 0.495 103 V N 2.278 122.246 119.914 0.090 0.000 2.685 103 V HA 0.226 4.346 4.120 -0.000 0.000 0.244 103 V C 0.976 177.151 176.094 0.134 0.000 1.054 103 V CA 0.336 62.697 62.300 0.101 0.000 1.076 103 V CB -0.517 31.337 31.823 0.051 0.000 0.725 103 V HN 0.549 nan 8.190 nan 0.000 0.467 104 I N -1.304 119.338 120.570 0.120 0.000 2.764 104 I HA 0.618 4.788 4.170 -0.000 0.000 0.294 104 I C 0.048 176.239 176.117 0.124 0.000 1.045 104 I CA 0.389 61.767 61.300 0.130 0.000 1.340 104 I CB 1.191 39.254 38.000 0.105 0.000 1.436 104 I HN 0.043 nan 8.210 nan 0.000 0.567 105 S N 2.956 118.718 115.700 0.104 0.000 2.607 105 S HA 0.558 5.028 4.470 -0.000 0.000 0.273 105 S C -0.075 174.521 174.600 -0.007 0.000 1.148 105 S CA -0.884 57.356 58.200 0.067 0.000 0.833 105 S CB 1.566 64.823 63.200 0.096 0.000 1.130 105 S HN 0.722 nan 8.310 nan 0.000 0.470 106 L N 1.817 123.031 121.223 -0.015 0.000 2.667 106 L HA 0.404 4.744 4.340 -0.000 0.000 0.232 106 L C -0.059 176.794 176.870 -0.029 0.000 1.138 106 L CA 0.069 54.876 54.840 -0.055 0.000 0.921 106 L CB 0.399 42.437 42.059 -0.034 0.000 1.180 106 L HN 0.380 nan 8.230 nan 0.000 0.487 107 S N -0.751 114.948 115.700 -0.002 0.000 2.546 107 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 107 S C 0.124 174.732 174.600 0.014 0.000 1.121 107 S CA -0.072 58.129 58.200 0.002 0.000 0.887 107 S CB 2.382 65.585 63.200 0.004 0.000 1.094 107 S HN 0.448 nan 8.310 nan 0.000 0.474 108 G N 2.413 111.219 108.800 0.010 0.000 2.693 108 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 108 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 108 G C 0.253 175.186 174.900 0.055 0.000 1.354 108 G CA 0.634 45.743 45.100 0.014 0.000 0.873 108 G HN 0.828 nan 8.290 nan 0.000 0.562 109 D N -1.186 119.255 120.400 0.068 0.000 2.123 109 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 109 D C 1.763 178.277 176.300 0.356 0.000 0.992 109 D CA 2.014 56.113 54.000 0.164 0.000 0.833 109 D CB -0.219 40.665 40.800 0.140 0.000 0.954 109 D HN 0.637 nan 8.370 nan 0.000 0.455 110 H N -0.478 118.681 119.070 0.148 0.000 2.572 110 H HA 0.139 4.695 4.556 -0.000 0.000 0.278 110 H C 0.170 175.636 175.328 0.231 0.000 1.050 110 H CA -0.544 55.656 56.048 0.254 0.000 1.168 110 H CB 0.094 29.931 29.762 0.125 0.000 1.316 110 H HN -0.007 nan 8.280 nan 0.000 0.610 111 S N 1.551 117.367 115.700 0.194 0.000 2.505 111 S HA 0.056 4.526 4.470 -0.000 0.000 0.276 111 S C 1.446 175.891 174.600 -0.258 0.000 1.274 111 S CA -0.711 57.478 58.200 -0.019 0.000 1.053 111 S CB 0.150 63.324 63.200 -0.042 0.000 0.919 111 S HN 0.527 nan 8.310 nan 0.000 0.490 112 I N 3.601 123.988 120.570 -0.305 0.000 3.684 112 I HA 0.333 4.503 4.170 -0.000 0.000 0.304 112 I C 0.017 175.887 176.117 -0.412 0.000 1.278 112 I CA -0.212 60.800 61.300 -0.480 0.000 1.272 112 I CB -0.042 37.697 38.000 -0.435 0.000 1.029 112 I HN 0.429 nan 8.210 nan 0.000 0.458 113 I N 3.911 124.298 120.570 -0.304 0.000 2.517 113 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 113 I C 1.374 177.374 176.117 -0.196 0.000 1.106 113 I CA 1.221 62.384 61.300 -0.228 0.000 1.402 113 I CB 0.154 38.062 38.000 -0.152 0.000 1.399 113 I HN 0.608 nan 8.210 nan 0.000 0.535 114 G N 6.097 114.799 108.800 -0.164 0.000 2.141 114 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 114 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 114 G C 0.374 175.196 174.900 -0.130 0.000 0.984 114 G CA -0.363 44.667 45.100 -0.117 0.000 0.660 114 G HN 0.592 nan 8.290 nan 0.000 0.525 115 R N -0.588 119.795 120.500 -0.195 0.000 2.875 115 R HA 0.704 5.044 4.340 -0.000 0.000 0.251 115 R C -0.446 175.780 176.300 -0.123 0.000 1.123 115 R CA -0.481 55.500 56.100 -0.199 0.000 1.064 115 R CB 0.938 31.006 30.300 -0.387 0.000 1.205 115 R HN 0.110 nan 8.270 nan 0.000 0.503 116 T N 1.743 116.258 114.554 -0.065 0.000 2.799 116 T HA 0.297 4.646 4.350 -0.000 0.000 0.286 116 T C -0.770 173.912 174.700 -0.029 0.000 0.973 116 T CA -0.533 61.548 62.100 -0.033 0.000 1.035 116 T CB 0.928 69.790 68.868 -0.009 0.000 0.932 116 T HN 0.128 nan 8.240 nan 0.000 0.469 117 L N 5.004 126.205 121.223 -0.036 0.000 2.307 117 L HA 0.719 5.059 4.340 -0.000 0.000 0.282 117 L C -1.003 175.817 176.870 -0.082 0.000 1.051 117 L CA -0.244 54.562 54.840 -0.057 0.000 0.804 117 L CB 1.038 43.107 42.059 0.016 0.000 1.197 117 L HN 0.434 nan 8.230 nan 0.000 0.431 118 V N 5.357 125.196 119.914 -0.126 0.000 2.760 118 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 118 V C -0.851 175.169 176.094 -0.123 0.000 1.077 118 V CA -0.796 61.384 62.300 -0.201 0.000 0.910 118 V CB 2.077 33.619 31.823 -0.468 0.000 1.008 118 V HN 0.552 nan 8.190 nan 0.000 0.424 119 V N 4.890 124.754 119.914 -0.084 0.000 2.384 119 V HA 0.554 4.674 4.120 -0.000 0.000 0.287 119 V C -0.124 175.893 176.094 -0.129 0.000 1.020 119 V CA -0.227 62.097 62.300 0.040 0.000 0.850 119 V CB 1.140 33.006 31.823 0.073 0.000 0.987 119 V HN 0.904 nan 8.190 nan 0.000 0.436 120 H N 3.642 122.759 119.070 0.079 0.000 2.509 120 H HA 0.248 4.804 4.556 -0.000 0.000 0.359 120 H C 0.719 176.171 175.328 0.206 0.000 1.253 120 H CA 0.371 56.479 56.048 0.100 0.000 1.373 120 H CB 1.700 31.503 29.762 0.068 0.000 1.555 120 H HN 0.839 nan 8.280 nan 0.000 0.586 121 E N 1.175 121.562 120.200 0.312 0.000 2.021 121 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 121 E C -0.233 176.481 176.600 0.190 0.000 0.980 121 E CA 0.756 57.312 56.400 0.260 0.000 0.803 121 E CB 0.328 30.128 29.700 0.166 0.000 0.766 121 E HN 0.427 nan 8.360 nan 0.000 0.449 122 K N 0.158 120.629 120.400 0.118 0.000 2.132 122 K HA 0.511 4.831 4.320 -0.000 0.000 0.241 122 K C -0.514 176.085 176.600 -0.002 0.000 1.000 122 K CA -0.491 55.801 56.287 0.010 0.000 0.911 122 K CB 1.529 34.043 32.500 0.023 0.000 1.093 122 K HN 0.107 nan 8.250 nan 0.000 0.460 123 A N 1.082 123.874 122.820 -0.047 0.000 2.407 123 A HA 0.025 4.345 4.320 -0.000 0.000 0.248 123 A C -0.217 177.398 177.584 0.052 0.000 1.082 123 A CA -0.232 51.801 52.037 -0.007 0.000 0.785 123 A CB 0.189 19.174 19.000 -0.026 0.000 1.020 123 A HN 0.725 nan 8.150 nan 0.000 0.489 124 D N 1.111 121.576 120.400 0.109 0.000 2.343 124 D HA 0.077 4.717 4.640 -0.000 0.000 0.255 124 D C 0.251 176.635 176.300 0.140 0.000 1.187 124 D CA -0.103 54.006 54.000 0.181 0.000 0.875 124 D CB 0.933 41.931 40.800 0.330 0.000 1.136 124 D HN 0.530 nan 8.370 nan 0.000 0.469 125 D N 3.971 124.439 120.400 0.113 0.000 2.371 125 D HA -0.123 4.517 4.640 -0.000 0.000 0.221 125 D C 1.317 177.672 176.300 0.093 0.000 0.986 125 D CA 0.049 54.098 54.000 0.081 0.000 0.899 125 D CB -0.424 40.406 40.800 0.051 0.000 0.902 125 D HN 0.584 nan 8.370 nan 0.000 0.530 126 L N -1.480 119.834 121.223 0.151 0.000 4.089 126 L HA -0.210 4.130 4.340 -0.000 0.000 0.408 126 L C 1.252 178.155 176.870 0.055 0.000 1.184 126 L CA 0.168 55.068 54.840 0.100 0.000 0.947 126 L CB -2.082 40.005 42.059 0.048 0.000 2.066 126 L HN 0.436 nan 8.230 nan 0.000 0.851 127 G N -0.432 108.445 108.800 0.128 0.000 2.143 127 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 127 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 127 G C 0.505 175.423 174.900 0.031 0.000 0.981 127 G CA 0.590 45.736 45.100 0.077 0.000 0.665 127 G HN 0.506 nan 8.290 nan 0.000 0.528 128 K N 0.079 120.498 120.400 0.032 0.000 2.498 128 K HA 0.369 4.689 4.320 -0.000 0.000 0.207 128 K C 2.139 178.748 176.600 0.016 0.000 1.033 128 K CA 0.327 56.624 56.287 0.017 0.000 1.138 128 K CB 0.524 33.032 32.500 0.014 0.000 0.860 128 K HN 0.264 nan 8.250 nan 0.000 0.490 129 G N 0.341 109.152 108.800 0.019 0.000 2.494 129 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 129 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 129 G C 1.022 175.926 174.900 0.007 0.000 1.140 129 G CA 0.591 45.699 45.100 0.013 0.000 0.801 129 G HN 0.406 nan 8.290 nan 0.000 0.536 130 G N -0.266 108.537 108.800 0.005 0.000 2.159 130 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.227 130 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.227 130 G C 0.064 174.964 174.900 -0.000 0.000 0.986 130 G CA 0.422 45.523 45.100 0.002 0.000 0.651 130 G HN 1.076 nan 8.290 nan 0.000 0.523 131 N N -0.808 117.891 118.700 -0.001 0.000 2.469 131 N HA 0.542 5.282 4.740 -0.000 0.000 0.286 131 N C 0.769 176.275 175.510 -0.007 0.000 1.275 131 N CA -0.478 52.570 53.050 -0.004 0.000 0.790 131 N CB 0.747 39.231 38.487 -0.004 0.000 1.446 131 N HN -0.110 nan 8.380 nan 0.000 0.501 132 E N 0.063 120.258 120.200 -0.009 0.000 2.068 132 E HA -0.246 4.104 4.350 -0.000 0.000 0.207 132 E C 0.838 177.425 176.600 -0.022 0.000 1.032 132 E CA 1.681 58.073 56.400 -0.013 0.000 0.839 132 E CB -0.043 29.650 29.700 -0.012 0.000 0.758 132 E HN 0.607 nan 8.360 nan 0.000 0.457 133 E N 0.296 120.480 120.200 -0.027 0.000 2.118 133 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 133 E C 2.090 178.655 176.600 -0.060 0.000 0.992 133 E CA 0.724 57.096 56.400 -0.046 0.000 0.804 133 E CB -0.452 29.225 29.700 -0.039 0.000 0.741 133 E HN 0.104 nan 8.360 nan 0.000 0.458 134 S N 0.355 116.037 115.700 -0.029 0.000 2.387 134 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 134 S C 1.828 176.435 174.600 0.011 0.000 1.035 134 S CA 2.049 60.244 58.200 -0.009 0.000 1.014 134 S CB -0.269 62.938 63.200 0.013 0.000 0.836 134 S HN 0.413 nan 8.310 nan 0.000 0.466 135 T N -1.659 112.896 114.554 0.002 0.000 3.235 135 T HA 0.359 4.709 4.350 -0.000 0.000 0.251 135 T C 0.984 175.694 174.700 0.018 0.000 1.060 135 T CA 0.251 62.365 62.100 0.024 0.000 0.949 135 T CB 0.336 69.206 68.868 0.003 0.000 1.020 135 T HN 0.568 nan 8.240 nan 0.000 0.564 136 E N 0.805 120.965 120.200 -0.066 0.000 2.441 136 E HA 0.003 4.353 4.350 -0.000 0.000 0.207 136 E C 1.518 177.894 176.600 -0.373 0.000 0.803 136 E CA 0.844 57.178 56.400 -0.110 0.000 1.240 136 E CB 0.760 30.399 29.700 -0.102 0.000 1.233 136 E HN 0.541 nan 8.360 nan 0.000 0.590 137 T N -4.216 110.051 114.554 -0.478 0.000 3.046 137 T HA 0.296 4.646 4.350 -0.000 0.000 0.270 137 T C 1.292 175.629 174.700 -0.604 0.000 0.920 137 T CA 0.689 62.399 62.100 -0.651 0.000 0.874 137 T CB 1.007 69.686 68.868 -0.315 0.000 1.214 137 T HN 0.265 nan 8.240 nan 0.000 0.536 138 G N 2.501 111.033 108.800 -0.447 0.000 2.148 138 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 138 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 138 G C 0.368 175.244 174.900 -0.040 0.000 0.981 138 G CA 0.250 45.270 45.100 -0.133 0.000 0.670 138 G HN 0.856 nan 8.290 nan 0.000 0.528 139 N N -2.049 116.606 118.700 -0.074 0.000 2.747 139 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 139 N C 1.566 177.070 175.510 -0.011 0.000 1.107 139 N CA 1.121 54.153 53.050 -0.029 0.000 0.707 139 N CB -1.080 37.403 38.487 -0.006 0.000 1.054 139 N HN 1.423 nan 8.380 nan 0.000 0.555 140 A N 0.126 122.922 122.820 -0.039 0.000 2.067 140 A HA 0.376 4.696 4.320 -0.000 0.000 0.219 140 A C 1.663 179.263 177.584 0.027 0.000 1.158 140 A CA 1.847 53.858 52.037 -0.043 0.000 0.661 140 A CB -0.394 18.459 19.000 -0.245 0.000 0.801 140 A HN 1.164 nan 8.150 nan 0.000 0.452 141 G N -1.210 107.618 108.800 0.047 0.000 2.587 141 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 141 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 141 G C 0.139 175.184 174.900 0.242 0.000 1.327 141 G CA -0.057 45.114 45.100 0.118 0.000 0.898 141 G HN 1.491 nan 8.290 nan 0.000 0.551 142 S N -0.528 115.300 115.700 0.214 0.000 2.624 142 S HA 0.621 5.091 4.470 -0.000 0.000 0.263 142 S C 0.393 175.110 174.600 0.196 0.000 1.287 142 S CA -0.169 58.154 58.200 0.206 0.000 0.990 142 S CB 1.154 64.419 63.200 0.108 0.000 0.950 142 S HN 0.789 nan 8.310 nan 0.000 0.561 143 R N 1.095 121.628 120.500 0.055 0.000 2.235 143 R HA 0.296 4.636 4.340 -0.000 0.000 0.338 143 R C 0.625 176.871 176.300 -0.090 0.000 1.087 143 R CA -0.251 55.762 56.100 -0.144 0.000 0.948 143 R CB 0.006 30.202 30.300 -0.174 0.000 1.099 143 R HN 0.594 nan 8.270 nan 0.000 0.483 144 L N 1.279 122.452 121.223 -0.083 0.000 2.072 144 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 144 L C 0.919 177.747 176.870 -0.069 0.000 1.079 144 L CA 0.976 55.785 54.840 -0.051 0.000 0.752 144 L CB -0.103 41.931 42.059 -0.041 0.000 0.906 144 L HN 0.594 nan 8.230 nan 0.000 0.436 145 A N -1.269 121.495 122.820 -0.094 0.000 2.574 145 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 145 A C -0.980 176.550 177.584 -0.090 0.000 1.062 145 A CA -0.648 51.343 52.037 -0.076 0.000 0.686 145 A CB 1.319 20.282 19.000 -0.060 0.000 1.285 145 A HN 0.302 nan 8.150 nan 0.000 0.403 146 c N -0.689 117.867 118.600 -0.074 0.000 3.291 146 c HA 1.069 5.639 4.570 -0.000 0.000 0.316 146 c C 0.139 174.204 174.090 -0.041 0.000 1.391 146 c CA -0.209 56.075 56.329 -0.075 0.000 1.394 146 c CB 1.238 43.682 42.510 -0.110 0.000 1.744 146 c HN 2.258 nan 8.230 nan 0.000 0.461 147 G N 0.084 108.866 108.800 -0.030 0.000 2.755 147 G HA2 0.578 4.538 3.960 -0.000 0.000 0.297 147 G HA3 0.578 4.538 3.960 -0.000 0.000 0.297 147 G C -1.418 173.474 174.900 -0.014 0.000 1.441 147 G CA -0.440 44.651 45.100 -0.015 0.000 0.964 147 G HN 1.119 nan 8.290 nan 0.000 0.540 148 V N 2.281 122.185 119.914 -0.016 0.000 2.715 148 V HA 0.238 4.358 4.120 -0.000 0.000 0.299 148 V C 0.700 176.777 176.094 -0.029 0.000 1.054 148 V CA -0.119 62.165 62.300 -0.026 0.000 1.077 148 V CB 1.204 33.013 31.823 -0.023 0.000 0.972 148 V HN 0.546 nan 8.190 nan 0.000 0.484 149 I N 3.949 124.482 120.570 -0.063 0.000 2.352 149 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 149 I C 0.858 176.926 176.117 -0.082 0.000 1.036 149 I CA 0.347 61.601 61.300 -0.077 0.000 1.336 149 I CB 0.896 38.773 38.000 -0.204 0.000 1.407 149 I HN 0.739 nan 8.210 nan 0.000 0.497 150 G N 6.434 115.209 108.800 -0.043 0.000 2.473 150 G HA2 0.676 4.636 3.960 -0.000 0.000 0.321 150 G HA3 0.676 4.636 3.960 -0.000 0.000 0.321 150 G C -0.541 174.341 174.900 -0.029 0.000 1.200 150 G CA -0.812 44.266 45.100 -0.038 0.000 0.963 150 G HN 0.495 nan 8.290 nan 0.000 0.483 151 I N 1.625 122.179 120.570 -0.027 0.000 2.436 151 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 151 I C 1.018 177.136 176.117 0.001 0.000 1.083 151 I CA -0.138 61.154 61.300 -0.014 0.000 1.372 151 I CB 0.945 38.936 38.000 -0.015 0.000 1.408 151 I HN 0.475 nan 8.210 nan 0.000 0.516 152 A N 6.260 129.089 122.820 0.015 0.000 2.264 152 A HA 0.385 4.705 4.320 -0.000 0.000 0.304 152 A C 0.007 177.608 177.584 0.029 0.000 1.100 152 A CA -0.420 51.630 52.037 0.021 0.000 0.839 152 A CB 0.866 19.883 19.000 0.027 0.000 1.121 152 A HN 0.753 nan 8.150 nan 0.000 0.496 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481