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_G 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 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 T N -2.214 112.370 114.554 0.050 0.000 2.971 2 T HA 0.395 4.745 4.350 -0.000 0.000 0.252 2 T C 0.443 175.206 174.700 0.104 0.000 1.022 2 T CA 0.603 62.746 62.100 0.072 0.000 0.980 2 T CB -0.041 68.868 68.868 0.068 0.000 1.044 2 T HN 0.543 nan 8.240 nan 0.000 0.501 3 K N 0.705 121.160 120.400 0.092 0.000 2.422 3 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 3 K C -1.311 175.341 176.600 0.086 0.000 0.933 3 K CA -0.724 55.632 56.287 0.114 0.000 0.798 3 K CB 2.594 35.159 32.500 0.107 0.000 1.238 3 K HN 0.290 nan 8.250 nan 0.000 0.428 4 A N 1.386 124.275 122.820 0.116 0.000 2.564 4 A HA 0.880 5.200 4.320 -0.000 0.000 0.288 4 A C -1.604 176.064 177.584 0.140 0.000 1.164 4 A CA -0.690 51.406 52.037 0.099 0.000 0.712 4 A CB 2.014 21.040 19.000 0.043 0.000 1.303 4 A HN 0.403 nan 8.150 nan 0.000 0.418 5 V N -1.508 118.484 119.914 0.131 0.000 3.204 5 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 5 V C -1.340 174.816 176.094 0.103 0.000 1.328 5 V CA 0.269 62.618 62.300 0.081 0.000 1.035 5 V CB 2.139 33.953 31.823 -0.015 0.000 1.095 5 V HN 2.284 nan 8.190 nan 0.000 0.442 6 A N 3.585 126.448 122.820 0.071 0.000 2.408 6 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 6 A C -1.479 176.115 177.584 0.016 0.000 1.040 6 A CA -0.420 51.659 52.037 0.070 0.000 0.707 6 A CB 1.961 21.052 19.000 0.152 0.000 1.235 6 A HN 1.084 nan 8.150 nan 0.000 0.418 7 V N 4.201 124.118 119.914 0.006 0.000 2.318 7 V HA 0.243 4.363 4.120 -0.000 0.000 0.271 7 V C -0.032 176.060 176.094 -0.003 0.000 1.030 7 V CA -0.136 62.159 62.300 -0.007 0.000 0.844 7 V CB 0.645 32.461 31.823 -0.012 0.000 1.015 7 V HN 0.730 nan 8.190 nan 0.000 0.460 8 L N 6.196 127.420 121.223 0.000 0.000 2.361 8 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 8 L C 0.293 177.154 176.870 -0.014 0.000 1.113 8 L CA 0.222 55.063 54.840 0.000 0.000 0.849 8 L CB 0.238 42.310 42.059 0.021 0.000 1.155 8 L HN 0.557 nan 8.230 nan 0.000 0.452 9 K N 1.907 122.294 120.400 -0.021 0.000 2.512 9 K HA 0.840 5.160 4.320 -0.000 0.000 0.263 9 K C -0.374 176.206 176.600 -0.034 0.000 0.966 9 K CA -0.790 55.481 56.287 -0.026 0.000 0.851 9 K CB 2.719 35.206 32.500 -0.022 0.000 1.395 9 K HN 0.703 nan 8.250 nan 0.000 0.440 10 G N -0.156 108.624 108.800 -0.034 0.000 2.619 10 G HA2 0.126 4.086 3.960 -0.000 0.000 0.305 10 G HA3 0.126 4.086 3.960 -0.000 0.000 0.305 10 G C -0.610 174.272 174.900 -0.031 0.000 1.330 10 G CA -0.442 44.635 45.100 -0.038 0.000 0.789 10 G HN 0.507 nan 8.290 nan 0.000 0.487 11 D N -0.195 120.188 120.400 -0.029 0.000 2.194 11 D HA 0.046 4.686 4.640 -0.000 0.000 0.204 11 D C 1.847 178.134 176.300 -0.021 0.000 0.964 11 D CA 1.265 55.252 54.000 -0.022 0.000 0.846 11 D CB -0.002 40.786 40.800 -0.019 0.000 0.962 11 D HN 0.444 nan 8.370 nan 0.000 0.490 12 G N 1.343 110.128 108.800 -0.025 0.000 2.468 12 G HA2 0.101 4.061 3.960 -0.000 0.000 0.264 12 G HA3 0.101 4.061 3.960 -0.000 0.000 0.264 12 G C -1.411 173.474 174.900 -0.026 0.000 1.460 12 G CA -0.300 44.785 45.100 -0.024 0.000 1.060 12 G HN 0.022 nan 8.290 nan 0.000 0.543 13 P HA 0.101 nan 4.420 nan 0.000 0.245 13 P C 0.269 177.547 177.300 -0.036 0.000 1.206 13 P CA -0.019 63.065 63.100 -0.028 0.000 0.781 13 P CB 0.198 31.883 31.700 -0.025 0.000 0.994 14 V N 2.788 122.674 119.914 -0.047 0.000 2.521 14 V HA 0.129 4.249 4.120 -0.000 0.000 0.286 14 V C 0.464 176.531 176.094 -0.044 0.000 1.034 14 V CA 0.467 62.732 62.300 -0.058 0.000 1.045 14 V CB -0.166 31.610 31.823 -0.079 0.000 0.974 14 V HN 0.331 nan 8.190 nan 0.000 0.480 15 Q N 3.679 123.455 119.800 -0.041 0.000 2.545 15 Q HA 0.752 5.092 4.340 -0.000 0.000 0.273 15 Q C -0.678 175.304 176.000 -0.030 0.000 0.975 15 Q CA -0.751 55.034 55.803 -0.031 0.000 0.876 15 Q CB 2.165 30.887 28.738 -0.026 0.000 1.472 15 Q HN 0.852 nan 8.270 nan 0.000 0.389 16 G N 0.874 109.659 108.800 -0.024 0.000 2.495 16 G HA2 0.609 4.569 3.960 -0.000 0.000 0.294 16 G HA3 0.609 4.569 3.960 -0.000 0.000 0.294 16 G C -1.819 173.062 174.900 -0.032 0.000 1.397 16 G CA -0.841 44.241 45.100 -0.030 0.000 0.790 16 G HN 0.562 nan 8.290 nan 0.000 0.486 17 I N 1.018 121.555 120.570 -0.054 0.000 2.447 17 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 17 I C -0.891 175.136 176.117 -0.149 0.000 1.023 17 I CA -0.759 60.493 61.300 -0.081 0.000 1.083 17 I CB 1.853 39.804 38.000 -0.081 0.000 1.245 17 I HN 0.147 nan 8.210 nan 0.000 0.434 18 I N 5.917 126.386 120.570 -0.168 0.000 2.404 18 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 18 I C -0.266 175.551 176.117 -0.500 0.000 0.992 18 I CA -0.638 60.465 61.300 -0.328 0.000 1.149 18 I CB 1.516 39.380 38.000 -0.226 0.000 1.315 18 I HN 0.516 nan 8.210 nan 0.000 0.446 19 N N 6.038 124.228 118.700 -0.849 0.000 2.405 19 N HA 0.543 5.283 4.740 -0.000 0.000 0.299 19 N C -1.256 173.677 175.510 -0.961 0.000 1.075 19 N CA -0.313 52.160 53.050 -0.962 0.000 0.884 19 N CB 2.242 39.732 38.487 -1.662 0.000 1.194 19 N HN 0.245 nan 8.380 nan 0.000 0.491 20 F N 0.369 120.136 119.950 -0.305 0.000 2.520 20 F HA 0.334 4.861 4.527 -0.000 0.000 0.322 20 F C 0.466 176.322 175.800 0.092 0.000 1.103 20 F CA -0.720 57.260 58.000 -0.034 0.000 0.926 20 F CB 2.042 41.037 39.000 -0.008 0.000 1.154 20 F HN 0.345 nan 8.300 nan 0.000 0.453 21 E N 2.591 123.057 120.200 0.443 0.000 2.263 21 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 21 E C -1.589 175.165 176.600 0.258 0.000 0.884 21 E CA -0.700 55.919 56.400 0.364 0.000 0.766 21 E CB 1.744 31.730 29.700 0.476 0.000 1.196 21 E HN 0.701 nan 8.360 nan 0.000 0.416 22 Q N 4.404 124.312 119.800 0.180 0.000 2.607 22 Q HA 0.200 4.540 4.340 -0.000 0.000 0.247 22 Q C -0.209 175.849 176.000 0.096 0.000 1.033 22 Q CA -0.487 55.394 55.803 0.130 0.000 0.769 22 Q CB 0.728 29.530 28.738 0.108 0.000 1.169 22 Q HN 0.415 nan 8.270 nan 0.000 0.508 23 K N 0.596 121.048 120.400 0.087 0.000 1.987 23 K HA -0.119 4.201 4.320 -0.000 0.000 0.216 23 K C 0.556 177.186 176.600 0.050 0.000 1.051 23 K CA 1.369 57.694 56.287 0.063 0.000 0.942 23 K CB 0.080 32.609 32.500 0.048 0.000 0.722 23 K HN 0.438 nan 8.250 nan 0.000 0.444 24 E N 0.314 120.542 120.200 0.046 0.000 2.231 24 E HA 0.079 4.429 4.350 -0.000 0.000 0.277 24 E C 0.179 176.802 176.600 0.039 0.000 0.999 24 E CA -0.018 56.404 56.400 0.036 0.000 0.827 24 E CB 1.360 31.079 29.700 0.031 0.000 1.101 24 E HN 0.248 nan 8.360 nan 0.000 0.393 25 S N 2.622 118.341 115.700 0.031 0.000 2.626 25 S HA -0.187 4.283 4.470 -0.000 0.000 0.245 25 S C 0.591 175.208 174.600 0.028 0.000 0.973 25 S CA 1.118 59.335 58.200 0.029 0.000 0.959 25 S CB -0.539 62.674 63.200 0.021 0.000 0.762 25 S HN 0.574 nan 8.310 nan 0.000 0.539 26 N N -1.632 117.086 118.700 0.031 0.000 1.975 26 N HA 0.180 4.920 4.740 -0.000 0.000 0.220 26 N C 0.201 175.733 175.510 0.036 0.000 1.413 26 N CA 0.045 53.113 53.050 0.030 0.000 0.722 26 N CB -0.544 37.953 38.487 0.017 0.000 1.151 26 N HN 0.247 nan 8.380 nan 0.000 0.557 27 G N 0.730 109.555 108.800 0.042 0.000 2.543 27 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 27 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 27 G C -2.513 172.423 174.900 0.060 0.000 1.310 27 G CA -1.345 43.782 45.100 0.045 0.000 1.025 27 G HN 0.098 nan 8.290 nan 0.000 0.502 28 P HA 0.200 nan 4.420 nan 0.000 0.271 28 P C -0.470 176.895 177.300 0.108 0.000 1.218 28 P CA -0.146 63.003 63.100 0.081 0.000 0.780 28 P CB 1.346 33.088 31.700 0.070 0.000 0.901 29 V N 3.583 123.581 119.914 0.141 0.000 2.439 29 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 29 V C 0.822 177.055 176.094 0.232 0.000 1.039 29 V CA -0.595 61.824 62.300 0.198 0.000 0.913 29 V CB 0.937 32.902 31.823 0.237 0.000 0.983 29 V HN 0.437 nan 8.190 nan 0.000 0.460 30 K N 3.334 123.895 120.400 0.268 0.000 2.234 30 K HA 0.569 4.889 4.320 -0.000 0.000 0.282 30 K C -0.893 175.959 176.600 0.420 0.000 1.039 30 K CA -0.370 56.096 56.287 0.300 0.000 0.928 30 K CB 1.987 34.640 32.500 0.256 0.000 1.039 30 K HN 0.456 nan 8.250 nan 0.000 0.470 31 V N 4.253 124.363 119.914 0.325 0.000 2.444 31 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 31 V C -0.889 175.337 176.094 0.221 0.000 1.022 31 V CA -0.842 61.509 62.300 0.085 0.000 0.850 31 V CB 0.773 32.617 31.823 0.034 0.000 0.992 31 V HN 0.926 nan 8.190 nan 0.000 0.426 32 W N 3.780 124.977 121.300 -0.172 0.000 3.137 32 W HA 0.934 5.594 4.660 -0.000 0.000 0.324 32 W C -0.148 176.302 176.519 -0.116 0.000 1.253 32 W CA -0.098 57.179 57.345 -0.113 0.000 1.183 32 W CB 1.279 30.699 29.460 -0.067 0.000 1.424 32 W HN 1.019 nan 8.180 nan 0.000 0.566 33 G N 0.910 109.699 108.800 -0.018 0.000 2.356 33 G HA2 0.533 4.493 3.960 -0.000 0.000 0.266 33 G HA3 0.533 4.493 3.960 -0.000 0.000 0.266 33 G C -1.080 173.793 174.900 -0.045 0.000 1.312 33 G CA -0.225 44.808 45.100 -0.111 0.000 0.922 33 G HN 1.753 nan 8.290 nan 0.000 0.480 34 S N -1.238 114.423 115.700 -0.065 0.000 2.556 34 S HA 0.817 5.287 4.470 -0.000 0.000 0.271 34 S C -1.032 173.529 174.600 -0.065 0.000 1.135 34 S CA -0.811 57.354 58.200 -0.059 0.000 0.858 34 S CB 1.926 65.109 63.200 -0.028 0.000 1.114 34 S HN 1.042 nan 8.310 nan 0.000 0.468 35 I N 1.735 122.261 120.570 -0.075 0.000 2.569 35 I HA 0.584 4.753 4.170 -0.000 0.000 0.296 35 I C -0.322 175.758 176.117 -0.061 0.000 1.028 35 I CA -0.766 60.494 61.300 -0.067 0.000 1.082 35 I CB 2.181 40.131 38.000 -0.084 0.000 1.264 35 I HN 0.751 nan 8.210 nan 0.000 0.429 36 K N 3.488 123.856 120.400 -0.053 0.000 2.350 36 K HA 0.618 4.938 4.320 -0.000 0.000 0.241 36 K C 0.351 176.918 176.600 -0.056 0.000 0.994 36 K CA 0.093 56.352 56.287 -0.047 0.000 0.839 36 K CB 2.108 34.589 32.500 -0.033 0.000 1.244 36 K HN 0.825 nan 8.250 nan 0.000 0.443 37 G N 1.419 110.190 108.800 -0.049 0.000 2.160 37 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 37 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 37 G C -0.438 174.414 174.900 -0.080 0.000 1.022 37 G CA 0.412 45.481 45.100 -0.051 0.000 0.741 37 G HN 0.387 nan 8.290 nan 0.000 0.508 38 L N 1.191 122.355 121.223 -0.098 0.000 2.325 38 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 38 L C 1.375 178.231 176.870 -0.022 0.000 1.023 38 L CA -0.535 54.196 54.840 -0.182 0.000 0.811 38 L CB 1.639 43.518 42.059 -0.299 0.000 1.249 38 L HN 0.352 nan 8.230 nan 0.000 0.431 39 T N -1.242 113.352 114.554 0.066 0.000 2.926 39 T HA 0.061 4.411 4.350 -0.000 0.000 0.307 39 T C 0.121 174.954 174.700 0.222 0.000 1.059 39 T CA -0.673 61.517 62.100 0.150 0.000 1.122 39 T CB 0.825 69.798 68.868 0.175 0.000 0.972 39 T HN 0.657 nan 8.240 nan 0.000 0.545 40 E N 1.217 121.482 120.200 0.109 0.000 2.502 40 E HA 0.362 4.711 4.350 -0.000 0.000 0.261 40 E C 0.826 177.459 176.600 0.054 0.000 0.974 40 E CA 0.857 57.303 56.400 0.076 0.000 0.936 40 E CB -0.588 29.135 29.700 0.038 0.000 0.926 40 E HN 1.130 nan 8.360 nan 0.000 0.459 41 G N 2.632 111.447 108.800 0.026 0.000 2.306 41 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.262 41 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.262 41 G C -1.152 173.674 174.900 -0.122 0.000 1.263 41 G CA -0.521 44.544 45.100 -0.058 0.000 1.088 41 G HN 0.539 nan 8.290 nan 0.000 0.489 42 L N 1.492 122.577 121.223 -0.229 0.000 2.289 42 L HA 0.596 4.936 4.340 -0.000 0.000 0.285 42 L C -0.254 176.347 176.870 -0.449 0.000 1.049 42 L CA -0.852 53.861 54.840 -0.213 0.000 0.804 42 L CB 1.477 43.475 42.059 -0.102 0.000 1.195 42 L HN 0.546 nan 8.230 nan 0.000 0.428 43 H N 1.757 120.842 119.070 0.025 0.000 2.667 43 H HA 0.240 4.796 4.556 -0.000 0.000 0.353 43 H C 0.065 175.435 175.328 0.069 0.000 1.072 43 H CA -0.660 55.419 56.048 0.052 0.000 1.214 43 H CB 2.170 31.962 29.762 0.050 0.000 1.600 43 H HN 0.765 nan 8.280 nan 0.000 0.527 44 G N 1.677 110.558 108.800 0.136 0.000 2.414 44 G HA2 0.134 4.094 3.960 -0.000 0.000 0.236 44 G HA3 0.134 4.094 3.960 -0.000 0.000 0.236 44 G C -0.924 173.990 174.900 0.023 0.000 1.293 44 G CA 0.160 45.242 45.100 -0.030 0.000 0.869 44 G HN 0.376 nan 8.290 nan 0.000 0.556 45 F N 2.656 122.447 119.950 -0.266 0.000 2.659 45 F HA 0.494 5.021 4.527 -0.000 0.000 0.342 45 F C -0.034 175.786 175.800 0.034 0.000 1.168 45 F CA -1.000 56.961 58.000 -0.065 0.000 1.003 45 F CB 0.979 40.010 39.000 0.051 0.000 1.267 45 F HN 0.650 nan 8.300 nan 0.000 0.463 46 H N 2.432 121.469 119.070 -0.056 0.000 2.941 46 H HA 0.771 5.326 4.556 -0.000 0.000 0.344 46 H C -1.404 173.825 175.328 -0.165 0.000 1.235 46 H CA -1.598 54.340 56.048 -0.183 0.000 1.149 46 H CB 2.387 31.899 29.762 -0.417 0.000 1.885 46 H HN 0.172 nan 8.280 nan 0.000 0.558 47 V N 2.299 122.197 119.914 -0.027 0.000 2.376 47 V HA 0.129 4.249 4.120 -0.000 0.000 0.287 47 V C -0.277 175.817 176.094 -0.000 0.000 1.015 47 V CA -0.570 61.731 62.300 0.003 0.000 0.834 47 V CB 0.639 32.455 31.823 -0.011 0.000 1.001 47 V HN 0.681 nan 8.190 nan 0.000 0.428 48 H N 2.512 121.573 119.070 -0.015 0.000 2.505 48 H HA 0.236 4.791 4.556 -0.000 0.000 0.355 48 H C 0.887 176.132 175.328 -0.138 0.000 1.179 48 H CA -0.184 55.865 56.048 0.002 0.000 1.343 48 H CB 2.110 31.898 29.762 0.044 0.000 1.501 48 H HN 0.715 nan 8.280 nan 0.000 0.569 49 E N 1.781 121.887 120.200 -0.157 0.000 2.013 49 E HA -0.161 4.189 4.350 -0.000 0.000 0.202 49 E C -0.252 176.052 176.600 -0.493 0.000 1.018 49 E CA 1.287 57.406 56.400 -0.468 0.000 0.834 49 E CB 0.094 29.280 29.700 -0.856 0.000 0.770 49 E HN 0.263 nan 8.360 nan 0.000 0.459 50 F N -0.756 119.190 119.950 -0.007 0.000 2.375 50 F HA 0.377 4.904 4.527 -0.000 0.000 0.333 50 F C 1.139 176.909 175.800 -0.049 0.000 1.104 50 F CA -0.384 57.593 58.000 -0.038 0.000 1.149 50 F CB 1.061 40.053 39.000 -0.013 0.000 1.190 50 F HN -0.025 nan 8.300 nan 0.000 0.533 51 G N 0.672 109.548 108.800 0.126 0.000 4.084 51 G HA2 0.086 4.046 3.960 -0.000 0.000 0.293 51 G HA3 0.086 4.046 3.960 -0.000 0.000 0.293 51 G C -0.797 174.130 174.900 0.045 0.000 1.303 51 G CA -0.201 44.922 45.100 0.038 0.000 1.289 51 G HN 0.542 nan 8.290 nan 0.000 0.609 52 D N 0.282 120.731 120.400 0.082 0.000 2.454 52 D HA 0.126 4.766 4.640 -0.000 0.000 0.225 52 D C 0.244 176.560 176.300 0.027 0.000 1.081 52 D CA -0.457 53.568 54.000 0.041 0.000 0.864 52 D CB 0.241 41.062 40.800 0.036 0.000 1.040 52 D HN 0.217 nan 8.370 nan 0.000 0.517 53 N N 2.031 120.734 118.700 0.005 0.000 2.320 53 N HA -0.019 4.721 4.740 -0.000 0.000 0.237 53 N C 1.513 177.017 175.510 -0.010 0.000 1.129 53 N CA -0.037 53.010 53.050 -0.006 0.000 0.854 53 N CB 0.695 39.174 38.487 -0.013 0.000 1.083 53 N HN 0.463 nan 8.380 nan 0.000 0.504 54 T N -1.768 112.779 114.554 -0.010 0.000 2.643 54 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 54 T C 1.548 176.240 174.700 -0.014 0.000 1.045 54 T CA 0.830 62.921 62.100 -0.015 0.000 1.155 54 T CB -0.183 68.672 68.868 -0.020 0.000 0.863 54 T HN 0.088 nan 8.240 nan 0.000 0.420 55 A N 1.636 124.449 122.820 -0.011 0.000 2.929 55 A HA 0.671 4.991 4.320 -0.000 0.000 0.279 55 A C 1.294 178.871 177.584 -0.013 0.000 1.418 55 A CA 0.114 52.145 52.037 -0.010 0.000 1.035 55 A CB -1.521 17.474 19.000 -0.007 0.000 1.047 55 A HN 1.385 nan 8.150 nan 0.000 0.609 56 G N -1.126 107.664 108.800 -0.017 0.000 2.645 56 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 56 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 56 G C 0.854 175.733 174.900 -0.034 0.000 1.322 56 G CA -0.233 44.851 45.100 -0.026 0.000 0.898 56 G HN 0.852 nan 8.290 nan 0.000 0.573 57 c N 0.187 118.752 118.600 -0.057 0.000 2.443 57 c HA 0.098 4.668 4.570 -0.000 0.000 0.290 57 c C 2.983 177.022 174.090 -0.085 0.000 1.476 57 c CA 1.597 57.870 56.329 -0.093 0.000 1.772 57 c CB -1.790 40.633 42.510 -0.146 0.000 1.714 57 c HN 0.829 nan 8.230 nan 0.000 0.562 58 T N 1.336 115.864 114.554 -0.043 0.000 2.904 58 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 58 T C 1.864 176.580 174.700 0.027 0.000 1.059 58 T CA 1.752 63.844 62.100 -0.013 0.000 1.137 58 T CB -0.271 68.596 68.868 -0.002 0.000 0.879 58 T HN 0.767 nan 8.240 nan 0.000 0.467 59 S N 1.438 117.155 115.700 0.030 0.000 2.607 59 S HA 0.325 4.795 4.470 -0.000 0.000 0.224 59 S C 2.177 176.867 174.600 0.150 0.000 0.969 59 S CA 0.333 58.574 58.200 0.069 0.000 0.927 59 S CB -0.322 62.895 63.200 0.028 0.000 0.772 59 S HN 0.475 nan 8.310 nan 0.000 0.533 60 A N 1.671 124.551 122.820 0.100 0.000 2.070 60 A HA 0.448 4.768 4.320 -0.000 0.000 0.220 60 A C 1.590 179.297 177.584 0.205 0.000 1.159 60 A CA 0.831 52.937 52.037 0.116 0.000 0.656 60 A CB -1.265 17.709 19.000 -0.044 0.000 0.800 60 A HN 1.444 nan 8.150 nan 0.000 0.453 61 G N -1.380 107.568 108.800 0.246 0.000 2.725 61 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.220 61 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.220 61 G C -2.606 172.429 174.900 0.225 0.000 1.357 61 G CA -0.288 44.950 45.100 0.230 0.000 0.866 61 G HN 0.490 nan 8.290 nan 0.000 0.548 62 P HA 0.254 nan 4.420 nan 0.000 0.289 62 P C -0.174 177.089 177.300 -0.061 0.000 1.299 62 P CA -0.400 62.718 63.100 0.030 0.000 0.766 62 P CB 0.365 32.010 31.700 -0.091 0.000 1.226 63 H N -0.831 117.994 119.070 -0.409 0.000 2.886 63 H HA 0.023 4.579 4.556 -0.000 0.000 0.329 63 H C 0.100 175.233 175.328 -0.326 0.000 1.044 63 H CA -0.668 55.080 56.048 -0.500 0.000 1.456 63 H CB -0.096 29.366 29.762 -0.502 0.000 1.464 63 H HN 0.274 nan 8.280 nan 0.000 0.573 64 F N 4.213 124.016 119.950 -0.246 0.000 2.474 64 F HA -0.094 4.433 4.527 -0.000 0.000 0.375 64 F C 0.175 175.848 175.800 -0.212 0.000 1.090 64 F CA -0.375 57.486 58.000 -0.232 0.000 1.044 64 F CB -0.513 38.371 39.000 -0.194 0.000 1.018 64 F HN 0.451 nan 8.300 nan 0.000 0.560 65 N N 8.458 126.971 118.700 -0.311 0.000 2.886 65 N HA 0.309 5.049 4.740 -0.000 0.000 0.285 65 N C -1.767 173.555 175.510 -0.314 0.000 1.706 65 N CA -2.016 50.821 53.050 -0.355 0.000 0.904 65 N CB 0.511 38.818 38.487 -0.301 0.000 1.224 65 N HN 0.259 nan 8.380 nan 0.000 0.488 66 P HA -0.125 nan 4.420 nan 0.000 0.216 66 P C 0.779 178.013 177.300 -0.110 0.000 1.150 66 P CA 1.021 63.976 63.100 -0.242 0.000 0.837 66 P CB 0.389 31.926 31.700 -0.273 0.000 0.786 67 L N -0.956 120.193 121.223 -0.124 0.000 2.627 67 L HA 0.169 4.509 4.340 -0.000 0.000 0.232 67 L C 0.616 177.467 176.870 -0.031 0.000 1.150 67 L CA -0.099 54.716 54.840 -0.042 0.000 0.917 67 L CB -0.952 41.092 42.059 -0.025 0.000 1.104 67 L HN -0.147 nan 8.230 nan 0.000 0.445 68 S N 0.692 116.369 115.700 -0.038 0.000 3.549 68 S HA -0.144 4.326 4.470 -0.000 0.000 0.366 68 S C 0.659 175.266 174.600 0.013 0.000 1.012 68 S CA 0.617 58.811 58.200 -0.010 0.000 1.141 68 S CB -0.999 62.198 63.200 -0.005 0.000 0.910 68 S HN 0.436 nan 8.310 nan 0.000 0.471 69 R N 0.873 121.391 120.500 0.030 0.000 2.606 69 R HA 0.530 4.870 4.340 -0.000 0.000 0.249 69 R C 0.746 177.084 176.300 0.064 0.000 1.127 69 R CA -0.562 55.550 56.100 0.020 0.000 1.133 69 R CB 0.452 30.738 30.300 -0.023 0.000 1.243 69 R HN 0.296 nan 8.270 nan 0.000 0.558 70 K N 0.192 120.572 120.400 -0.033 0.000 2.148 70 K HA 0.165 4.485 4.320 -0.000 0.000 0.239 70 K C -0.158 176.208 176.600 -0.391 0.000 1.018 70 K CA -0.625 55.616 56.287 -0.077 0.000 0.923 70 K CB 0.443 32.909 32.500 -0.056 0.000 1.117 70 K HN 0.414 nan 8.250 nan 0.000 0.477 71 H N -0.871 117.858 119.070 -0.569 0.000 2.732 71 H HA 0.380 4.936 4.556 -0.000 0.000 0.351 71 H C -0.093 175.020 175.328 -0.358 0.000 1.090 71 H CA 0.991 56.581 56.048 -0.762 0.000 1.431 71 H CB 0.735 30.246 29.762 -0.417 0.000 1.447 71 H HN 0.656 nan 8.280 nan 0.000 0.582 72 G N 1.563 109.690 108.800 -1.121 0.000 2.548 72 G HA2 0.444 4.404 3.960 -0.000 0.000 0.301 72 G HA3 0.444 4.404 3.960 -0.000 0.000 0.301 72 G C -0.424 174.168 174.900 -0.513 0.000 1.349 72 G CA -0.461 44.280 45.100 -0.599 0.000 0.792 72 G HN 0.882 nan 8.290 nan 0.000 0.481 73 G N -0.657 107.998 108.800 -0.243 0.000 2.599 73 G HA2 0.535 4.495 3.960 -0.000 0.000 0.264 73 G HA3 0.535 4.495 3.960 -0.000 0.000 0.264 73 G C -0.761 174.074 174.900 -0.108 0.000 1.200 73 G CA -0.532 44.491 45.100 -0.128 0.000 0.896 73 G HN 0.409 nan 8.290 nan 0.000 0.536 74 P HA -0.013 nan 4.420 nan 0.000 0.223 74 P C 0.968 178.258 177.300 -0.016 0.000 1.151 74 P CA 1.051 64.141 63.100 -0.016 0.000 0.787 74 P CB 0.345 32.069 31.700 0.040 0.000 0.788 75 K N -0.708 119.682 120.400 -0.017 0.000 2.426 75 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 75 K C 0.592 177.175 176.600 -0.029 0.000 1.028 75 K CA 0.043 56.322 56.287 -0.013 0.000 1.047 75 K CB 0.038 32.536 32.500 -0.004 0.000 0.821 75 K HN 0.190 nan 8.250 nan 0.000 0.513 76 D N 0.935 121.304 120.400 -0.053 0.000 2.354 76 D HA -0.032 4.608 4.640 -0.000 0.000 0.247 76 D C 1.049 177.311 176.300 -0.064 0.000 1.138 76 D CA 0.115 54.076 54.000 -0.065 0.000 0.958 76 D CB 1.328 42.069 40.800 -0.098 0.000 1.144 76 D HN 0.216 nan 8.370 nan 0.000 0.458 77 E N -0.079 120.086 120.200 -0.058 0.000 2.216 77 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 77 E C 0.195 176.754 176.600 -0.069 0.000 0.973 77 E CA 0.132 56.502 56.400 -0.051 0.000 0.851 77 E CB 0.195 29.874 29.700 -0.034 0.000 0.804 77 E HN 0.185 nan 8.360 nan 0.000 0.477 78 E N 1.957 122.107 120.200 -0.084 0.000 1.963 78 E HA 0.130 4.480 4.350 -0.000 0.000 0.274 78 E C -0.776 175.722 176.600 -0.169 0.000 1.061 78 E CA -0.349 55.989 56.400 -0.103 0.000 0.847 78 E CB 0.342 29.989 29.700 -0.088 0.000 1.083 78 E HN 0.331 nan 8.360 nan 0.000 0.402 79 R N 2.682 123.070 120.500 -0.188 0.000 2.664 79 R HA 0.321 4.661 4.340 -0.000 0.000 0.266 79 R C -1.075 175.098 176.300 -0.211 0.000 1.046 79 R CA -0.828 55.100 56.100 -0.287 0.000 0.885 79 R CB 0.573 30.734 30.300 -0.232 0.000 1.254 79 R HN 0.463 nan 8.270 nan 0.000 0.465 80 H N 0.330 119.299 119.070 -0.168 0.000 2.679 80 H HA 0.101 4.657 4.556 -0.000 0.000 0.369 80 H C 1.191 176.379 175.328 -0.233 0.000 1.178 80 H CA -0.521 55.425 56.048 -0.170 0.000 1.419 80 H CB 1.595 31.315 29.762 -0.070 0.000 1.458 80 H HN 0.290 nan 8.280 nan 0.000 0.605 81 V N 1.959 121.735 119.914 -0.231 0.000 2.490 81 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 81 V C 2.135 178.143 176.094 -0.143 0.000 1.061 81 V CA 2.270 64.370 62.300 -0.334 0.000 1.064 81 V CB -0.561 30.796 31.823 -0.776 0.000 0.670 81 V HN 1.041 nan 8.190 nan 0.000 0.461 82 G N -0.585 108.167 108.800 -0.080 0.000 3.262 82 G HA2 0.006 3.966 3.960 -0.000 0.000 0.228 82 G HA3 0.006 3.966 3.960 -0.000 0.000 0.228 82 G C -0.135 174.711 174.900 -0.090 0.000 1.197 82 G CA -0.201 44.889 45.100 -0.017 0.000 0.819 82 G HN 0.412 nan 8.290 nan 0.000 0.531 83 D N 0.936 121.289 120.400 -0.078 0.000 2.453 83 D HA 0.212 4.852 4.640 -0.000 0.000 0.223 83 D C 1.178 177.501 176.300 0.038 0.000 1.183 83 D CA -0.134 53.812 54.000 -0.090 0.000 0.933 83 D CB 1.200 41.881 40.800 -0.197 0.000 1.038 83 D HN 0.119 nan 8.370 nan 0.000 0.513 84 L N 1.238 122.559 121.223 0.164 0.000 2.653 84 L HA 0.234 4.574 4.340 -0.000 0.000 0.232 84 L C 1.562 178.600 176.870 0.280 0.000 1.169 84 L CA -0.255 54.715 54.840 0.217 0.000 0.951 84 L CB -0.527 41.680 42.059 0.247 0.000 1.181 84 L HN 0.513 nan 8.230 nan 0.000 0.460 85 G N 0.887 109.852 108.800 0.275 0.000 2.527 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 85 G C -0.214 174.848 174.900 0.271 0.000 1.175 85 G CA -0.336 44.910 45.100 0.242 0.000 0.962 85 G HN 0.325 nan 8.290 nan 0.000 0.560 86 N N -0.082 118.724 118.700 0.177 0.000 2.362 86 N HA 0.672 5.412 4.740 -0.000 0.000 0.299 86 N C 0.182 175.726 175.510 0.057 0.000 1.170 86 N CA 0.219 53.344 53.050 0.126 0.000 0.825 86 N CB 2.155 40.683 38.487 0.068 0.000 1.299 86 N HN 1.217 nan 8.380 nan 0.000 0.502 87 V N -1.971 117.942 119.914 -0.002 0.000 3.166 87 V HA 0.762 4.882 4.120 -0.000 0.000 0.317 87 V C -0.005 176.074 176.094 -0.026 0.000 1.136 87 V CA -0.547 61.688 62.300 -0.109 0.000 1.035 87 V CB 1.699 33.313 31.823 -0.349 0.000 1.110 87 V HN 0.568 nan 8.190 nan 0.000 0.450 88 T N 1.695 116.229 114.554 -0.033 0.000 2.840 88 T HA 0.764 5.113 4.350 -0.000 0.000 0.287 88 T C -0.176 174.533 174.700 0.015 0.000 0.991 88 T CA 0.073 62.174 62.100 0.003 0.000 0.964 88 T CB 1.219 70.082 68.868 -0.010 0.000 0.954 88 T HN 1.293 nan 8.240 nan 0.000 0.438 89 A N 3.292 126.153 122.820 0.068 0.000 2.310 89 A HA 0.685 5.005 4.320 -0.000 0.000 0.299 89 A C 0.318 177.923 177.584 0.035 0.000 1.147 89 A CA -0.791 51.278 52.037 0.054 0.000 0.818 89 A CB 0.342 19.404 19.000 0.104 0.000 1.096 89 A HN 0.860 nan 8.150 nan 0.000 0.495 90 D N 1.053 121.463 120.400 0.017 0.000 2.469 90 D HA 0.129 4.769 4.640 -0.000 0.000 0.278 90 D C 1.225 177.535 176.300 0.016 0.000 1.231 90 D CA -0.066 53.942 54.000 0.012 0.000 1.075 90 D CB 0.263 41.065 40.800 0.004 0.000 1.121 90 D HN 0.499 nan 8.370 nan 0.000 0.571 91 K N -0.784 119.623 120.400 0.011 0.000 2.147 91 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 91 K C 0.210 176.816 176.600 0.010 0.000 1.049 91 K CA 1.177 57.471 56.287 0.011 0.000 0.936 91 K CB -0.321 32.184 32.500 0.008 0.000 0.722 91 K HN 0.254 nan 8.250 nan 0.000 0.446 92 D N 0.924 121.328 120.400 0.006 0.000 2.336 92 D HA 0.043 4.683 4.640 -0.000 0.000 0.229 92 D C 0.934 177.234 176.300 0.001 0.000 1.061 92 D CA 0.956 54.958 54.000 0.003 0.000 0.875 92 D CB 0.307 41.106 40.800 -0.001 0.000 0.904 92 D HN 0.563 nan 8.370 nan 0.000 0.525 93 G N 0.486 109.290 108.800 0.007 0.000 2.155 93 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 93 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 93 G C 0.349 175.241 174.900 -0.013 0.000 0.983 93 G CA 0.274 45.376 45.100 0.003 0.000 0.676 93 G HN 0.320 nan 8.290 nan 0.000 0.528 94 V N 0.643 120.550 119.914 -0.010 0.000 2.407 94 V HA 0.723 4.843 4.120 -0.000 0.000 0.278 94 V C 0.607 176.688 176.094 -0.022 0.000 1.037 94 V CA -0.068 62.219 62.300 -0.020 0.000 0.900 94 V CB 1.594 33.408 31.823 -0.015 0.000 0.983 94 V HN 1.080 nan 8.190 nan 0.000 0.459 95 A N 3.854 126.649 122.820 -0.042 0.000 2.277 95 A HA 0.485 4.805 4.320 -0.000 0.000 0.318 95 A C -0.216 177.326 177.584 -0.071 0.000 1.339 95 A CA -0.611 51.391 52.037 -0.057 0.000 0.875 95 A CB 0.078 19.027 19.000 -0.085 0.000 1.158 95 A HN 0.775 nan 8.150 nan 0.000 0.514 96 D N 2.978 123.349 120.400 -0.047 0.000 2.402 96 D HA 0.220 4.860 4.640 -0.000 0.000 0.235 96 D C 0.178 176.451 176.300 -0.045 0.000 1.226 96 D CA 0.372 54.354 54.000 -0.030 0.000 0.918 96 D CB 1.260 42.056 40.800 -0.006 0.000 1.043 96 D HN 0.236 nan 8.370 nan 0.000 0.506 97 V N 1.767 121.634 119.914 -0.078 0.000 2.775 97 V HA 0.243 4.363 4.120 -0.000 0.000 0.299 97 V C 0.748 176.852 176.094 0.017 0.000 1.062 97 V CA 0.110 62.349 62.300 -0.102 0.000 1.063 97 V CB 1.536 33.220 31.823 -0.232 0.000 0.994 97 V HN 0.494 nan 8.190 nan 0.000 0.483 98 S N 4.620 120.335 115.700 0.026 0.000 2.382 98 S HA 0.579 5.049 4.470 -0.000 0.000 0.228 98 S C -1.120 173.524 174.600 0.074 0.000 0.996 98 S CA -0.483 57.766 58.200 0.082 0.000 1.094 98 S CB 0.021 63.251 63.200 0.051 0.000 1.209 98 S HN 0.527 nan 8.310 nan 0.000 0.420 99 I N 2.617 123.257 120.570 0.116 0.000 2.892 99 I HA 0.596 4.766 4.170 -0.000 0.000 0.306 99 I C -0.377 175.823 176.117 0.138 0.000 1.078 99 I CA -0.798 60.576 61.300 0.124 0.000 1.032 99 I CB 2.356 40.461 38.000 0.174 0.000 1.229 99 I HN 0.559 nan 8.210 nan 0.000 0.435 100 E N 2.843 123.115 120.200 0.120 0.000 2.265 100 E HA 0.375 4.725 4.350 -0.000 0.000 0.262 100 E C -1.941 174.728 176.600 0.115 0.000 0.889 100 E CA -0.487 55.984 56.400 0.118 0.000 0.789 100 E CB 2.016 31.764 29.700 0.079 0.000 1.221 100 E HN 0.586 nan 8.360 nan 0.000 0.414 101 D N 1.711 122.192 120.400 0.136 0.000 2.490 101 D HA 0.409 5.049 4.640 -0.000 0.000 0.232 101 D C -0.237 176.124 176.300 0.102 0.000 1.053 101 D CA -0.456 53.614 54.000 0.116 0.000 0.914 101 D CB 2.206 43.089 40.800 0.137 0.000 1.431 101 D HN 0.236 nan 8.370 nan 0.000 0.483 102 S N 0.160 115.907 115.700 0.078 0.000 2.599 102 S HA 0.044 4.514 4.470 -0.000 0.000 0.236 102 S C 1.753 176.399 174.600 0.076 0.000 1.077 102 S CA -0.099 58.143 58.200 0.070 0.000 0.906 102 S CB 0.292 63.523 63.200 0.052 0.000 0.804 102 S HN 0.394 nan 8.310 nan 0.000 0.497 103 V N 3.715 123.667 119.914 0.064 0.000 2.407 103 V HA -0.037 4.083 4.120 -0.000 0.000 0.248 103 V C 1.212 177.360 176.094 0.090 0.000 1.055 103 V CA 1.094 63.435 62.300 0.068 0.000 1.049 103 V CB -0.902 30.925 31.823 0.007 0.000 0.662 103 V HN 0.531 nan 8.190 nan 0.000 0.455 104 I N -1.755 118.861 120.570 0.077 0.000 2.945 104 I HA 0.546 4.715 4.170 -0.000 0.000 0.292 104 I C 0.110 176.294 176.117 0.112 0.000 1.093 104 I CA 0.405 61.761 61.300 0.093 0.000 1.336 104 I CB 1.017 39.066 38.000 0.082 0.000 1.435 104 I HN 0.045 nan 8.210 nan 0.000 0.593 105 S N 2.400 118.166 115.700 0.109 0.000 2.596 105 S HA 0.552 5.021 4.470 -0.000 0.000 0.270 105 S C -0.070 174.547 174.600 0.029 0.000 1.155 105 S CA -0.885 57.365 58.200 0.083 0.000 0.827 105 S CB 1.575 64.836 63.200 0.102 0.000 1.130 105 S HN 0.698 nan 8.310 nan 0.000 0.467 106 L N 1.799 123.034 121.223 0.019 0.000 2.667 106 L HA 0.402 4.742 4.340 -0.000 0.000 0.232 106 L C -0.107 176.765 176.870 0.004 0.000 1.138 106 L CA 0.028 54.860 54.840 -0.014 0.000 0.921 106 L CB 0.207 42.266 42.059 0.001 0.000 1.180 106 L HN 0.381 nan 8.230 nan 0.000 0.487 107 S N -0.822 114.893 115.700 0.025 0.000 2.556 107 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 107 S C 0.065 174.686 174.600 0.035 0.000 1.135 107 S CA -0.176 58.038 58.200 0.023 0.000 0.858 107 S CB 2.305 65.517 63.200 0.020 0.000 1.114 107 S HN 0.397 nan 8.310 nan 0.000 0.468 108 G N 1.888 110.704 108.800 0.027 0.000 2.804 108 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.230 108 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.230 108 G C -0.000 174.937 174.900 0.063 0.000 1.386 108 G CA 0.360 45.475 45.100 0.025 0.000 0.875 108 G HN 0.703 nan 8.290 nan 0.000 0.557 109 D N -0.369 120.054 120.400 0.039 0.000 2.248 109 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 109 D C 1.627 178.123 176.300 0.327 0.000 1.013 109 D CA 2.137 56.201 54.000 0.106 0.000 0.883 109 D CB -0.261 40.522 40.800 -0.027 0.000 0.915 109 D HN 0.676 nan 8.370 nan 0.000 0.448 110 H N -0.728 118.410 119.070 0.114 0.000 2.640 110 H HA 0.323 4.879 4.556 -0.000 0.000 0.312 110 H C 0.004 175.467 175.328 0.224 0.000 1.110 110 H CA -0.679 55.475 56.048 0.176 0.000 1.098 110 H CB 0.289 30.083 29.762 0.052 0.000 1.485 110 H HN -0.107 nan 8.280 nan 0.000 0.526 111 S N 1.294 117.160 115.700 0.275 0.000 2.545 111 S HA 0.116 4.586 4.470 -0.000 0.000 0.275 111 S C 1.462 176.027 174.600 -0.058 0.000 1.299 111 S CA -0.652 57.598 58.200 0.084 0.000 1.048 111 S CB 0.442 63.650 63.200 0.013 0.000 0.938 111 S HN 0.559 nan 8.310 nan 0.000 0.496 112 I N 2.273 122.757 120.570 -0.143 0.000 3.860 112 I HA 0.413 4.583 4.170 -0.000 0.000 0.319 112 I C 0.195 176.120 176.117 -0.320 0.000 1.279 112 I CA -0.099 61.017 61.300 -0.306 0.000 1.220 112 I CB 0.035 37.848 38.000 -0.312 0.000 1.027 112 I HN 0.405 nan 8.210 nan 0.000 0.428 113 I N 3.782 124.212 120.570 -0.234 0.000 2.598 113 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 113 I C 1.400 177.422 176.117 -0.158 0.000 1.140 113 I CA 1.279 62.470 61.300 -0.182 0.000 1.420 113 I CB 0.497 38.426 38.000 -0.119 0.000 1.387 113 I HN 0.583 nan 8.210 nan 0.000 0.553 114 G N 5.296 114.016 108.800 -0.133 0.000 2.157 114 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 114 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 114 G C 0.321 175.149 174.900 -0.120 0.000 0.979 114 G CA -0.304 44.736 45.100 -0.100 0.000 0.650 114 G HN 0.609 nan 8.290 nan 0.000 0.529 115 R N -0.722 119.670 120.500 -0.181 0.000 2.944 115 R HA 0.715 5.055 4.340 -0.000 0.000 0.233 115 R C -0.610 175.615 176.300 -0.125 0.000 1.346 115 R CA -0.430 55.552 56.100 -0.196 0.000 1.082 115 R CB 0.806 30.875 30.300 -0.384 0.000 1.434 115 R HN 0.110 nan 8.270 nan 0.000 0.510 116 T N 1.938 116.442 114.554 -0.082 0.000 2.770 116 T HA 0.259 4.609 4.350 -0.000 0.000 0.283 116 T C -0.695 174.000 174.700 -0.009 0.000 0.988 116 T CA -0.595 61.485 62.100 -0.034 0.000 0.957 116 T CB 0.909 69.770 68.868 -0.012 0.000 0.930 116 T HN 0.152 nan 8.240 nan 0.000 0.443 117 L N 5.445 126.657 121.223 -0.019 0.000 2.349 117 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 117 L C -0.838 176.007 176.870 -0.043 0.000 1.115 117 L CA 0.041 54.861 54.840 -0.033 0.000 0.820 117 L CB 0.637 42.707 42.059 0.017 0.000 1.135 117 L HN 0.437 nan 8.230 nan 0.000 0.445 118 V N 5.521 125.405 119.914 -0.050 0.000 2.709 118 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 118 V C -0.770 175.324 176.094 0.000 0.000 1.062 118 V CA -0.788 61.464 62.300 -0.080 0.000 0.901 118 V CB 2.001 33.705 31.823 -0.199 0.000 1.003 118 V HN 0.577 nan 8.190 nan 0.000 0.425 119 V N 4.694 124.623 119.914 0.026 0.000 2.459 119 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 119 V C -0.323 175.793 176.094 0.035 0.000 1.029 119 V CA -0.149 62.262 62.300 0.185 0.000 0.874 119 V CB 1.347 33.289 31.823 0.199 0.000 0.985 119 V HN 0.935 nan 8.190 nan 0.000 0.438 120 H N 3.345 122.466 119.070 0.086 0.000 2.570 120 H HA 0.316 4.872 4.556 -0.000 0.000 0.342 120 H C 0.587 176.024 175.328 0.181 0.000 1.245 120 H CA 0.047 56.154 56.048 0.097 0.000 1.318 120 H CB 1.965 31.784 29.762 0.095 0.000 1.694 120 H HN 0.824 nan 8.280 nan 0.000 0.592 121 E N 1.094 121.488 120.200 0.324 0.000 2.006 121 E HA -0.089 4.260 4.350 -0.000 0.000 0.192 121 E C -0.192 176.613 176.600 0.341 0.000 0.993 121 E CA 1.073 57.643 56.400 0.283 0.000 0.808 121 E CB 0.299 30.105 29.700 0.176 0.000 0.764 121 E HN 0.422 nan 8.360 nan 0.000 0.449 122 K N -0.227 120.290 120.400 0.195 0.000 2.419 122 K HA 0.550 4.869 4.320 -0.000 0.000 0.246 122 K C -0.593 176.006 176.600 -0.001 0.000 1.037 122 K CA -0.504 55.817 56.287 0.057 0.000 0.982 122 K CB 1.122 33.649 32.500 0.046 0.000 1.283 122 K HN 0.111 nan 8.250 nan 0.000 0.500 123 A N 1.075 123.864 122.820 -0.051 0.000 2.327 123 A HA 0.107 4.427 4.320 -0.000 0.000 0.283 123 A C -0.610 176.989 177.584 0.024 0.000 1.127 123 A CA -0.337 51.678 52.037 -0.036 0.000 0.810 123 A CB 0.319 19.287 19.000 -0.053 0.000 1.066 123 A HN 0.677 nan 8.150 nan 0.000 0.492 124 D N 1.169 121.611 120.400 0.070 0.000 2.312 124 D HA 0.149 4.789 4.640 -0.000 0.000 0.252 124 D C 0.094 176.465 176.300 0.118 0.000 1.150 124 D CA -0.203 53.881 54.000 0.141 0.000 0.870 124 D CB 1.091 42.067 40.800 0.293 0.000 1.153 124 D HN 0.511 nan 8.370 nan 0.000 0.457 125 D N 3.646 124.108 120.400 0.105 0.000 2.319 125 D HA -0.034 4.606 4.640 -0.000 0.000 0.230 125 D C 1.154 177.507 176.300 0.088 0.000 1.094 125 D CA -0.208 53.837 54.000 0.075 0.000 0.856 125 D CB -0.720 40.109 40.800 0.048 0.000 0.915 125 D HN 0.557 nan 8.370 nan 0.000 0.517 126 L N -1.134 120.173 121.223 0.140 0.000 3.976 126 L HA -0.273 4.067 4.340 -0.000 0.000 0.418 126 L C 1.469 178.352 176.870 0.022 0.000 1.177 126 L CA 0.363 55.243 54.840 0.067 0.000 0.968 126 L CB -2.137 39.932 42.059 0.016 0.000 1.933 126 L HN 0.438 nan 8.230 nan 0.000 0.976 127 G N -0.877 107.999 108.800 0.126 0.000 2.199 127 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 127 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 127 G C 0.597 175.513 174.900 0.027 0.000 0.982 127 G CA 0.522 45.668 45.100 0.077 0.000 0.632 127 G HN 0.505 nan 8.290 nan 0.000 0.529 128 K N 0.727 121.140 120.400 0.023 0.000 2.520 128 K HA 0.388 4.708 4.320 -0.000 0.000 0.205 128 K C 2.056 178.664 176.600 0.014 0.000 1.035 128 K CA 0.340 56.633 56.287 0.010 0.000 1.188 128 K CB 0.388 32.891 32.500 0.005 0.000 0.894 128 K HN 0.300 nan 8.250 nan 0.000 0.497 129 G N 0.227 109.039 108.800 0.021 0.000 2.603 129 G HA2 0.074 4.034 3.960 -0.000 0.000 0.214 129 G HA3 0.074 4.034 3.960 -0.000 0.000 0.214 129 G C 1.074 175.980 174.900 0.010 0.000 1.140 129 G CA 0.452 45.562 45.100 0.016 0.000 0.800 129 G HN 0.415 nan 8.290 nan 0.000 0.533 130 G N 0.143 108.948 108.800 0.008 0.000 2.241 130 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 130 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 130 G C 0.312 175.214 174.900 0.004 0.000 0.998 130 G CA 0.448 45.551 45.100 0.004 0.000 0.621 130 G HN 1.022 nan 8.290 nan 0.000 0.519 131 N N 0.270 118.973 118.700 0.004 0.000 2.432 131 N HA 0.489 5.229 4.740 -0.000 0.000 0.292 131 N C 0.741 176.252 175.510 0.001 0.000 1.193 131 N CA -0.221 52.830 53.050 0.002 0.000 0.878 131 N CB 1.275 39.764 38.487 0.002 0.000 1.252 131 N HN 0.187 nan 8.380 nan 0.000 0.520 132 E N -0.133 120.066 120.200 -0.001 0.000 2.108 132 E HA -0.344 4.006 4.350 -0.000 0.000 0.203 132 E C 0.804 177.400 176.600 -0.008 0.000 1.022 132 E CA 1.830 58.228 56.400 -0.002 0.000 0.823 132 E CB 0.071 29.769 29.700 -0.002 0.000 0.744 132 E HN 0.731 nan 8.360 nan 0.000 0.456 133 E N 0.007 120.199 120.200 -0.013 0.000 2.153 133 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 133 E C 1.919 178.492 176.600 -0.044 0.000 0.988 133 E CA 1.207 57.590 56.400 -0.029 0.000 0.811 133 E CB -0.312 29.375 29.700 -0.022 0.000 0.746 133 E HN 0.092 nan 8.360 nan 0.000 0.466 134 S N -1.020 114.669 115.700 -0.018 0.000 2.400 134 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 134 S C 1.773 176.391 174.600 0.029 0.000 1.025 134 S CA 1.808 60.009 58.200 0.001 0.000 0.993 134 S CB -0.535 62.678 63.200 0.023 0.000 0.808 134 S HN 0.591 nan 8.310 nan 0.000 0.478 135 T N -1.834 112.733 114.554 0.022 0.000 3.169 135 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 135 T C 1.038 175.777 174.700 0.065 0.000 1.111 135 T CA 0.116 62.246 62.100 0.049 0.000 1.010 135 T CB 0.090 68.970 68.868 0.020 0.000 0.984 135 T HN 0.455 nan 8.240 nan 0.000 0.537 136 E N 0.927 121.117 120.200 -0.017 0.000 2.444 136 E HA 0.060 4.410 4.350 -0.000 0.000 0.203 136 E C 1.576 177.998 176.600 -0.297 0.000 0.847 136 E CA 0.907 57.280 56.400 -0.045 0.000 1.142 136 E CB 0.729 30.386 29.700 -0.071 0.000 1.125 136 E HN 0.604 nan 8.360 nan 0.000 0.521 137 T N -2.997 111.318 114.554 -0.398 0.000 3.058 137 T HA 0.325 4.675 4.350 -0.000 0.000 0.278 137 T C 1.354 175.748 174.700 -0.510 0.000 0.974 137 T CA 0.394 62.177 62.100 -0.528 0.000 0.893 137 T CB 1.041 69.765 68.868 -0.239 0.000 1.138 137 T HN 0.277 nan 8.240 nan 0.000 0.529 138 G N 2.739 111.212 108.800 -0.545 0.000 2.166 138 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 138 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 138 G C 0.430 175.306 174.900 -0.040 0.000 0.986 138 G CA 0.171 45.168 45.100 -0.171 0.000 0.683 138 G HN 0.659 nan 8.290 nan 0.000 0.527 139 N N -2.201 116.460 118.700 -0.065 0.000 2.725 139 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 139 N C 1.424 176.933 175.510 -0.002 0.000 1.103 139 N CA 1.405 54.444 53.050 -0.018 0.000 0.707 139 N CB -1.305 37.183 38.487 0.001 0.000 1.043 139 N HN 1.500 nan 8.380 nan 0.000 0.553 140 A N -0.058 122.744 122.820 -0.030 0.000 2.206 140 A HA 0.406 4.726 4.320 -0.000 0.000 0.211 140 A C 1.528 179.153 177.584 0.068 0.000 1.158 140 A CA 1.697 53.705 52.037 -0.048 0.000 0.761 140 A CB -0.167 18.649 19.000 -0.305 0.000 0.801 140 A HN 1.204 nan 8.150 nan 0.000 0.473 141 G N -0.567 108.296 108.800 0.105 0.000 2.693 141 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.226 141 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.226 141 G C 0.291 175.356 174.900 0.276 0.000 1.354 141 G CA 0.119 45.314 45.100 0.158 0.000 0.873 141 G HN 1.695 nan 8.290 nan 0.000 0.562 142 S N -0.379 115.433 115.700 0.187 0.000 2.587 142 S HA 0.507 4.977 4.470 -0.000 0.000 0.260 142 S C 0.526 175.176 174.600 0.083 0.000 1.353 142 S CA 0.400 58.680 58.200 0.133 0.000 0.995 142 S CB 0.733 63.972 63.200 0.065 0.000 0.912 142 S HN 0.842 nan 8.310 nan 0.000 0.568 143 R N 1.292 121.745 120.500 -0.079 0.000 2.198 143 R HA 0.346 4.686 4.340 -0.000 0.000 0.339 143 R C 0.404 176.614 176.300 -0.150 0.000 1.020 143 R CA -0.352 55.581 56.100 -0.277 0.000 0.864 143 R CB 0.320 30.429 30.300 -0.317 0.000 1.105 143 R HN 0.631 nan 8.270 nan 0.000 0.463 144 L N 1.210 122.357 121.223 -0.126 0.000 2.202 144 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 144 L C 0.907 177.729 176.870 -0.081 0.000 1.083 144 L CA 0.572 55.364 54.840 -0.080 0.000 0.790 144 L CB -0.003 42.014 42.059 -0.070 0.000 0.942 144 L HN 0.622 nan 8.230 nan 0.000 0.452 145 A N -1.001 121.764 122.820 -0.092 0.000 2.609 145 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 145 A C -1.068 176.471 177.584 -0.076 0.000 1.096 145 A CA -0.351 51.645 52.037 -0.068 0.000 0.684 145 A CB 1.470 20.444 19.000 -0.044 0.000 1.282 145 A HN 0.280 nan 8.150 nan 0.000 0.412 146 c N -1.633 116.932 118.600 -0.057 0.000 3.249 146 c HA 1.020 5.590 4.570 -0.000 0.000 0.350 146 c C -0.063 174.009 174.090 -0.031 0.000 1.431 146 c CA -0.093 56.202 56.329 -0.056 0.000 1.209 146 c CB 1.067 43.514 42.510 -0.103 0.000 1.546 146 c HN 2.701 nan 8.230 nan 0.000 0.450 147 G N -0.172 108.614 108.800 -0.023 0.000 2.596 147 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 147 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 147 G C -1.564 173.330 174.900 -0.009 0.000 1.513 147 G CA -0.278 44.815 45.100 -0.011 0.000 0.851 147 G HN 1.506 nan 8.290 nan 0.000 0.548 148 V N 2.362 122.268 119.914 -0.013 0.000 2.521 148 V HA 0.175 4.295 4.120 -0.000 0.000 0.286 148 V C 0.910 176.991 176.094 -0.021 0.000 1.034 148 V CA -0.035 62.251 62.300 -0.023 0.000 1.045 148 V CB 0.793 32.603 31.823 -0.021 0.000 0.974 148 V HN 0.529 nan 8.190 nan 0.000 0.480 149 I N 5.040 125.583 120.570 -0.046 0.000 2.436 149 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 149 I C 0.996 177.077 176.117 -0.060 0.000 1.083 149 I CA 0.636 61.904 61.300 -0.053 0.000 1.372 149 I CB 0.426 38.321 38.000 -0.176 0.000 1.408 149 I HN 0.735 nan 8.210 nan 0.000 0.516 150 G N 6.428 115.214 108.800 -0.023 0.000 2.537 150 G HA2 0.673 4.633 3.960 -0.000 0.000 0.308 150 G HA3 0.673 4.633 3.960 -0.000 0.000 0.308 150 G C -0.543 174.351 174.900 -0.010 0.000 1.237 150 G CA -0.890 44.197 45.100 -0.023 0.000 0.968 150 G HN 0.473 nan 8.290 nan 0.000 0.481 151 I N 1.359 121.923 120.570 -0.011 0.000 2.598 151 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 151 I C 1.020 177.144 176.117 0.012 0.000 1.140 151 I CA -0.002 61.299 61.300 0.001 0.000 1.420 151 I CB 0.942 38.942 38.000 -0.001 0.000 1.387 151 I HN 0.504 nan 8.210 nan 0.000 0.553 152 A N 5.832 128.667 122.820 0.025 0.000 2.261 152 A HA 0.557 4.877 4.320 -0.000 0.000 0.323 152 A C -0.239 177.364 177.584 0.032 0.000 1.107 152 A CA -0.488 51.565 52.037 0.027 0.000 0.883 152 A CB 1.148 20.166 19.000 0.030 0.000 1.251 152 A HN 0.697 nan 8.150 nan 0.000 0.502 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481