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 2xjk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEE DATA SEQUENCE EDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA 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 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 T N 1.685 116.278 114.554 0.065 0.000 2.859 2 T HA 0.657 4.996 4.350 -0.019 0.000 0.281 2 T C -0.311 174.438 174.700 0.083 0.000 1.005 2 T CA -0.227 61.908 62.100 0.058 0.000 1.025 2 T CB 1.125 70.017 68.868 0.041 0.000 0.977 2 T HN 0.601 nan 8.240 nan 0.000 0.458 3 K N 0.944 121.386 120.400 0.070 0.000 2.435 3 K HA 0.851 5.159 4.320 -0.019 0.000 0.251 3 K C -1.048 175.580 176.600 0.048 0.000 0.954 3 K CA -0.797 55.544 56.287 0.090 0.000 0.820 3 K CB 2.421 34.981 32.500 0.100 0.000 1.292 3 K HN 0.693 nan 8.250 nan 0.000 0.436 4 A N 1.032 123.892 122.820 0.066 0.000 2.556 4 A HA 0.805 5.114 4.320 -0.019 0.000 0.294 4 A C -1.549 176.099 177.584 0.106 0.000 1.091 4 A CA -0.696 51.354 52.037 0.022 0.000 0.704 4 A CB 1.598 20.512 19.000 -0.144 0.000 1.300 4 A HN 0.328 nan 8.150 nan 0.000 0.406 5 V N 0.134 120.083 119.914 0.058 0.000 2.760 5 V HA 0.765 4.873 4.120 -0.019 0.000 0.309 5 V C -0.023 176.112 176.094 0.068 0.000 1.077 5 V CA -0.170 62.168 62.300 0.063 0.000 0.910 5 V CB 1.784 33.602 31.823 -0.008 0.000 1.008 5 V HN 1.587 nan 8.190 nan 0.000 0.424 6 A N 3.864 126.758 122.820 0.123 0.000 2.318 6 A HA 0.824 5.132 4.320 -0.019 0.000 0.317 6 A C -0.844 176.758 177.584 0.030 0.000 1.159 6 A CA -0.540 51.543 52.037 0.077 0.000 0.799 6 A CB 1.529 20.619 19.000 0.151 0.000 1.194 6 A HN 0.704 nan 8.150 nan 0.000 0.479 7 V N 4.480 124.395 119.914 0.003 0.000 2.348 7 V HA 0.216 4.325 4.120 -0.019 0.000 0.270 7 V C 0.005 176.092 176.094 -0.012 0.000 1.037 7 V CA -0.089 62.206 62.300 -0.008 0.000 0.872 7 V CB 0.628 32.442 31.823 -0.015 0.000 1.002 7 V HN 0.742 nan 8.190 nan 0.000 0.464 8 L N 6.422 127.640 121.223 -0.008 0.000 2.281 8 L HA 0.513 4.842 4.340 -0.019 0.000 0.285 8 L C 0.207 177.061 176.870 -0.026 0.000 1.074 8 L CA 0.027 54.857 54.840 -0.016 0.000 0.817 8 L CB 0.626 42.685 42.059 0.001 0.000 1.168 8 L HN 0.590 nan 8.230 nan 0.000 0.434 9 K N 1.881 122.260 120.400 -0.034 0.000 2.508 9 K HA 0.815 5.124 4.320 -0.019 0.000 0.260 9 K C -0.374 176.202 176.600 -0.040 0.000 0.949 9 K CA -0.759 55.508 56.287 -0.033 0.000 0.834 9 K CB 2.675 35.159 32.500 -0.028 0.000 1.365 9 K HN 0.676 nan 8.250 nan 0.000 0.437 10 G N -0.214 108.564 108.800 -0.036 0.000 2.782 10 G HA2 0.156 4.104 3.960 -0.019 0.000 0.304 10 G HA3 0.156 4.104 3.960 -0.019 0.000 0.304 10 G C -0.701 174.184 174.900 -0.026 0.000 1.315 10 G CA -0.464 44.615 45.100 -0.036 0.000 0.791 10 G HN 0.523 nan 8.290 nan 0.000 0.519 11 D N -0.257 120.130 120.400 -0.022 0.000 2.347 11 D HA 0.128 4.757 4.640 -0.019 0.000 0.213 11 D C 1.435 177.727 176.300 -0.012 0.000 0.985 11 D CA 1.002 54.993 54.000 -0.015 0.000 0.879 11 D CB 0.714 41.508 40.800 -0.011 0.000 0.919 11 D HN 0.412 nan 8.370 nan 0.000 0.526 12 G N 1.145 109.936 108.800 -0.015 0.000 2.857 12 G HA2 0.307 4.256 3.960 -0.019 0.000 0.217 12 G HA3 0.307 4.256 3.960 -0.019 0.000 0.217 12 G C -1.688 173.201 174.900 -0.017 0.000 1.357 12 G CA -0.536 44.556 45.100 -0.012 0.000 1.033 12 G HN -0.116 nan 8.290 nan 0.000 0.571 13 P HA 0.134 nan 4.420 nan 0.000 0.249 13 P C 0.138 177.419 177.300 -0.032 0.000 1.229 13 P CA 0.041 63.128 63.100 -0.022 0.000 0.788 13 P CB 0.256 31.946 31.700 -0.018 0.000 1.072 14 V N 2.888 122.778 119.914 -0.040 0.000 2.455 14 V HA 0.169 4.278 4.120 -0.019 0.000 0.273 14 V C 0.503 176.569 176.094 -0.047 0.000 1.045 14 V CA 0.195 62.462 62.300 -0.056 0.000 0.976 14 V CB 0.213 31.992 31.823 -0.073 0.000 0.993 14 V HN 0.296 nan 8.190 nan 0.000 0.475 15 Q N 3.974 123.747 119.800 -0.046 0.000 2.435 15 Q HA 0.834 5.162 4.340 -0.019 0.000 0.282 15 Q C -0.616 175.363 176.000 -0.035 0.000 1.020 15 Q CA -0.882 54.900 55.803 -0.036 0.000 0.820 15 Q CB 2.727 31.448 28.738 -0.029 0.000 1.436 15 Q HN 0.791 nan 8.270 nan 0.000 0.395 16 G N 0.778 109.562 108.800 -0.027 0.000 2.523 16 G HA2 0.544 4.492 3.960 -0.019 0.000 0.291 16 G HA3 0.544 4.492 3.960 -0.019 0.000 0.291 16 G C -1.754 173.131 174.900 -0.024 0.000 1.450 16 G CA -0.874 44.210 45.100 -0.027 0.000 0.790 16 G HN 0.558 nan 8.290 nan 0.000 0.496 17 I N 1.206 121.755 120.570 -0.036 0.000 2.439 17 I HA 0.394 4.553 4.170 -0.019 0.000 0.285 17 I C -0.778 175.278 176.117 -0.101 0.000 1.021 17 I CA -0.790 60.480 61.300 -0.050 0.000 1.091 17 I CB 1.813 39.787 38.000 -0.044 0.000 1.242 17 I HN 0.139 nan 8.210 nan 0.000 0.439 18 I N 5.227 125.731 120.570 -0.110 0.000 2.378 18 I HA 0.369 4.528 4.170 -0.019 0.000 0.291 18 I C -0.307 175.586 176.117 -0.374 0.000 0.992 18 I CA -0.628 60.531 61.300 -0.236 0.000 1.154 18 I CB 1.404 39.344 38.000 -0.100 0.000 1.315 18 I HN 0.529 nan 8.210 nan 0.000 0.448 19 N N 5.206 123.426 118.700 -0.800 0.000 2.466 19 N HA 0.674 5.402 4.740 -0.019 0.000 0.294 19 N C -1.254 173.601 175.510 -1.092 0.000 1.129 19 N CA -0.168 52.282 53.050 -0.999 0.000 0.931 19 N CB 1.455 38.831 38.487 -1.851 0.000 1.193 19 N HN 0.221 nan 8.380 nan 0.000 0.500 20 F N -0.055 119.592 119.950 -0.504 0.000 2.565 20 F HA 0.474 4.996 4.527 -0.009 0.000 0.313 20 F C 0.098 175.885 175.800 -0.022 0.000 1.091 20 F CA -0.744 57.146 58.000 -0.183 0.000 0.915 20 F CB 2.005 40.959 39.000 -0.075 0.000 1.208 20 F HN 0.310 nan 8.300 nan 0.000 0.453 21 E N 1.873 122.285 120.200 0.354 0.000 2.321 21 E HA 0.342 4.680 4.350 -0.019 0.000 0.278 21 E C -1.841 174.905 176.600 0.244 0.000 0.902 21 E CA -0.695 55.897 56.400 0.319 0.000 0.758 21 E CB 2.098 32.054 29.700 0.427 0.000 1.213 21 E HN 0.705 nan 8.360 nan 0.000 0.426 22 Q N 4.081 123.984 119.800 0.172 0.000 2.303 22 Q HA 0.281 4.610 4.340 -0.019 0.000 0.267 22 Q C -0.255 175.804 176.000 0.097 0.000 1.011 22 Q CA -0.390 55.490 55.803 0.129 0.000 0.740 22 Q CB 1.228 30.033 28.738 0.111 0.000 1.250 22 Q HN 0.554 nan 8.270 nan 0.000 0.458 23 K N 1.478 121.929 120.400 0.085 0.000 2.228 23 K HA 0.080 4.388 4.320 -0.019 0.000 0.202 23 K C -0.137 176.494 176.600 0.050 0.000 1.051 23 K CA 0.791 57.117 56.287 0.064 0.000 0.960 23 K CB 0.547 33.080 32.500 0.054 0.000 0.743 23 K HN 0.528 nan 8.250 nan 0.000 0.458 24 E N -0.314 119.916 120.200 0.050 0.000 2.288 24 E HA 0.069 4.408 4.350 -0.019 0.000 0.268 24 E C 0.292 176.918 176.600 0.042 0.000 0.885 24 E CA -0.129 56.295 56.400 0.040 0.000 0.767 24 E CB 1.988 31.709 29.700 0.035 0.000 1.220 24 E HN -0.013 nan 8.360 nan 0.000 0.427 25 S N 1.390 117.111 115.700 0.034 0.000 2.442 25 S HA -0.183 4.275 4.470 -0.019 0.000 0.236 25 S C 0.921 175.542 174.600 0.035 0.000 1.007 25 S CA 1.379 59.598 58.200 0.032 0.000 0.965 25 S CB -0.290 62.923 63.200 0.022 0.000 0.773 25 S HN 0.554 nan 8.310 nan 0.000 0.504 26 N N 1.131 119.852 118.700 0.035 0.000 2.338 26 N HA 0.324 5.052 4.740 -0.019 0.000 0.251 26 N C 0.254 175.789 175.510 0.043 0.000 1.199 26 N CA 0.010 53.082 53.050 0.037 0.000 0.879 26 N CB -0.079 38.426 38.487 0.029 0.000 1.159 26 N HN 0.374 nan 8.380 nan 0.000 0.514 27 G N 0.696 109.525 108.800 0.049 0.000 2.522 27 G HA2 0.530 4.479 3.960 -0.019 0.000 0.304 27 G HA3 0.530 4.479 3.960 -0.019 0.000 0.304 27 G C -2.646 172.294 174.900 0.067 0.000 1.210 27 G CA -1.389 43.743 45.100 0.053 0.000 0.960 27 G HN 0.079 nan 8.290 nan 0.000 0.497 28 P HA 0.220 nan 4.420 nan 0.000 0.272 28 P C -0.518 176.848 177.300 0.111 0.000 1.223 28 P CA -0.238 62.913 63.100 0.085 0.000 0.784 28 P CB 1.304 33.048 31.700 0.074 0.000 0.923 29 V N 3.278 123.275 119.914 0.138 0.000 2.394 29 V HA 0.244 4.352 4.120 -0.019 0.000 0.282 29 V C 0.721 176.936 176.094 0.202 0.000 1.031 29 V CA -0.491 61.922 62.300 0.188 0.000 0.881 29 V CB 0.989 32.948 31.823 0.227 0.000 0.982 29 V HN 0.432 nan 8.190 nan 0.000 0.451 30 K N 3.622 124.164 120.400 0.237 0.000 2.156 30 K HA 0.719 5.028 4.320 -0.019 0.000 0.271 30 K C -1.156 175.631 176.600 0.312 0.000 0.995 30 K CA -0.563 55.883 56.287 0.265 0.000 0.890 30 K CB 2.179 34.834 32.500 0.259 0.000 1.073 30 K HN 0.441 nan 8.250 nan 0.000 0.454 31 V N 3.154 123.199 119.914 0.218 0.000 2.588 31 V HA 0.539 4.648 4.120 -0.019 0.000 0.304 31 V C -1.012 175.161 176.094 0.131 0.000 1.042 31 V CA -0.915 61.347 62.300 -0.064 0.000 0.877 31 V CB 0.884 32.602 31.823 -0.175 0.000 0.996 31 V HN 0.994 nan 8.190 nan 0.000 0.425 32 W N 2.888 124.063 121.300 -0.208 0.000 3.025 32 W HA 0.952 5.589 4.660 -0.037 0.000 0.343 32 W C -0.125 176.313 176.519 -0.137 0.000 1.246 32 W CA -0.308 56.952 57.345 -0.142 0.000 1.178 32 W CB 1.244 30.650 29.460 -0.090 0.000 1.463 32 W HN 1.174 nan 8.180 nan 0.000 0.578 33 G N 0.259 109.097 108.800 0.064 0.000 2.359 33 G HA2 0.417 4.366 3.960 -0.019 0.000 0.303 33 G HA3 0.417 4.366 3.960 -0.019 0.000 0.303 33 G C -1.614 173.267 174.900 -0.030 0.000 1.293 33 G CA -0.600 44.483 45.100 -0.028 0.000 0.964 33 G HN 0.873 nan 8.290 nan 0.000 0.531 34 S N -0.773 114.903 115.700 -0.040 0.000 2.542 34 S HA 0.801 5.260 4.470 -0.019 0.000 0.293 34 S C -0.354 174.209 174.600 -0.062 0.000 1.089 34 S CA -0.544 57.626 58.200 -0.049 0.000 0.961 34 S CB 1.421 64.607 63.200 -0.022 0.000 1.062 34 S HN 0.656 nan 8.310 nan 0.000 0.483 35 I N 3.029 123.551 120.570 -0.080 0.000 2.436 35 I HA 0.448 4.606 4.170 -0.019 0.000 0.289 35 I C -0.133 175.937 176.117 -0.078 0.000 1.010 35 I CA -0.752 60.500 61.300 -0.079 0.000 1.098 35 I CB 1.791 39.730 38.000 -0.102 0.000 1.266 35 I HN 0.566 nan 8.210 nan 0.000 0.434 36 K N 3.217 123.578 120.400 -0.065 0.000 2.258 36 K HA 0.826 5.135 4.320 -0.019 0.000 0.236 36 K C 0.603 177.163 176.600 -0.066 0.000 1.008 36 K CA -0.435 55.817 56.287 -0.058 0.000 0.869 36 K CB 1.820 34.298 32.500 -0.038 0.000 1.171 36 K HN 0.729 nan 8.250 nan 0.000 0.447 37 G N 0.170 108.937 108.800 -0.055 0.000 2.143 37 G HA2 -0.220 3.729 3.960 -0.019 0.000 0.249 37 G HA3 -0.220 3.729 3.960 -0.019 0.000 0.249 37 G C -0.258 174.601 174.900 -0.068 0.000 0.981 37 G CA 0.232 45.302 45.100 -0.050 0.000 0.665 37 G HN 0.368 nan 8.290 nan 0.000 0.528 38 L N 1.316 122.477 121.223 -0.103 0.000 2.399 38 L HA 0.595 4.924 4.340 -0.019 0.000 0.265 38 L C 1.515 178.374 176.870 -0.017 0.000 1.089 38 L CA -0.313 54.428 54.840 -0.166 0.000 0.802 38 L CB 1.133 42.967 42.059 -0.375 0.000 1.180 38 L HN 0.339 nan 8.230 nan 0.000 0.454 39 T N -1.708 112.905 114.554 0.098 0.000 2.918 39 T HA 0.109 4.448 4.350 -0.019 0.000 0.302 39 T C 0.012 174.852 174.700 0.233 0.000 1.045 39 T CA -0.766 61.432 62.100 0.163 0.000 1.114 39 T CB 0.928 69.900 68.868 0.174 0.000 0.965 39 T HN 0.631 nan 8.240 nan 0.000 0.540 40 E N 0.993 121.264 120.200 0.119 0.000 2.452 40 E HA 0.398 4.736 4.350 -0.019 0.000 0.261 40 E C 0.762 177.412 176.600 0.084 0.000 0.987 40 E CA 0.796 57.251 56.400 0.091 0.000 0.926 40 E CB -0.469 29.258 29.700 0.046 0.000 0.934 40 E HN 1.144 nan 8.360 nan 0.000 0.452 41 G N 2.388 111.231 108.800 0.071 0.000 2.362 41 G HA2 -0.136 3.812 3.960 -0.019 0.000 0.517 41 G HA3 -0.136 3.812 3.960 -0.019 0.000 0.517 41 G C -0.982 173.913 174.900 -0.009 0.000 1.256 41 G CA -0.597 44.504 45.100 0.001 0.000 1.027 41 G HN 0.558 nan 8.290 nan 0.000 0.491 42 L N 1.305 122.467 121.223 -0.101 0.000 2.397 42 L HA 0.524 4.853 4.340 -0.019 0.000 0.271 42 L C 0.234 176.934 176.870 -0.284 0.000 1.148 42 L CA -0.498 54.291 54.840 -0.084 0.000 0.825 42 L CB 0.850 42.880 42.059 -0.049 0.000 1.117 42 L HN 0.537 nan 8.230 nan 0.000 0.456 43 H N 1.676 120.764 119.070 0.031 0.000 2.782 43 H HA 0.213 4.765 4.556 -0.006 0.000 0.347 43 H C 0.009 175.382 175.328 0.076 0.000 1.038 43 H CA -0.673 55.411 56.048 0.059 0.000 1.255 43 H CB 1.976 31.767 29.762 0.048 0.000 1.623 43 H HN 0.772 nan 8.280 nan 0.000 0.525 44 G N 1.790 110.690 108.800 0.167 0.000 2.414 44 G HA2 0.160 4.109 3.960 -0.019 0.000 0.236 44 G HA3 0.160 4.109 3.960 -0.019 0.000 0.236 44 G C -0.920 173.995 174.900 0.025 0.000 1.293 44 G CA 0.169 45.286 45.100 0.028 0.000 0.869 44 G HN 0.405 nan 8.290 nan 0.000 0.556 45 F N 2.415 122.143 119.950 -0.371 0.000 2.671 45 F HA 0.485 5.005 4.527 -0.012 0.000 0.332 45 F C -0.407 175.340 175.800 -0.089 0.000 1.189 45 F CA -0.883 57.013 58.000 -0.174 0.000 0.988 45 F CB 1.177 40.161 39.000 -0.027 0.000 1.258 45 F HN 0.621 nan 8.300 nan 0.000 0.471 46 H N 3.349 122.337 119.070 -0.138 0.000 2.851 46 H HA 0.617 5.165 4.556 -0.014 0.000 0.372 46 H C -1.224 174.055 175.328 -0.082 0.000 1.158 46 H CA -1.487 54.521 56.048 -0.068 0.000 1.159 46 H CB 2.366 32.155 29.762 0.045 0.000 1.757 46 H HN 0.247 nan 8.280 nan 0.000 0.546 47 V N 3.222 123.211 119.914 0.126 0.000 2.385 47 V HA 0.088 4.196 4.120 -0.019 0.000 0.269 47 V C 0.257 176.506 176.094 0.258 0.000 1.043 47 V CA -0.257 62.118 62.300 0.125 0.000 0.906 47 V CB 0.074 31.957 31.823 0.100 0.000 0.995 47 V HN 0.732 nan 8.190 nan 0.000 0.467 48 H N 2.757 121.853 119.070 0.044 0.000 2.496 48 H HA 0.222 4.768 4.556 -0.016 0.000 0.342 48 H C 0.860 176.222 175.328 0.056 0.000 1.170 48 H CA -0.497 55.613 56.048 0.103 0.000 1.274 48 H CB 2.244 32.068 29.762 0.103 0.000 1.538 48 H HN 0.735 nan 8.280 nan 0.000 0.542 49 E N 1.539 121.850 120.200 0.185 0.000 2.153 49 E HA -0.154 4.185 4.350 -0.019 0.000 0.194 49 E C 0.099 176.718 176.600 0.032 0.000 0.988 49 E CA 0.463 56.944 56.400 0.136 0.000 0.811 49 E CB 0.219 30.005 29.700 0.143 0.000 0.746 49 E HN 0.444 nan 8.360 nan 0.000 0.466 50 E N 1.127 121.360 120.200 0.055 0.000 2.480 50 E HA -0.154 4.184 4.350 -0.019 0.000 0.258 50 E C 0.008 176.588 176.600 -0.035 0.000 0.984 50 E CA 0.662 57.072 56.400 0.018 0.000 0.930 50 E CB 0.527 30.246 29.700 0.032 0.000 0.936 50 E HN 0.386 nan 8.360 nan 0.000 0.466 51 E N 2.573 122.749 120.200 -0.040 0.000 2.676 51 E HA 0.147 4.485 4.350 -0.019 0.000 0.222 51 E C -0.511 176.064 176.600 -0.042 0.000 0.968 51 E CA -0.490 55.872 56.400 -0.062 0.000 1.090 51 E CB 0.365 30.017 29.700 -0.080 0.000 1.066 51 E HN 0.329 nan 8.360 nan 0.000 0.496 52 D N 1.141 121.525 120.400 -0.026 0.000 2.432 52 D HA 0.146 4.774 4.640 -0.019 0.000 0.258 52 D C 0.032 176.318 176.300 -0.022 0.000 1.146 52 D CA -0.587 53.401 54.000 -0.020 0.000 1.015 52 D CB 0.632 41.425 40.800 -0.011 0.000 1.107 52 D HN -0.033 nan 8.370 nan 0.000 0.529 53 N N 0.738 119.427 118.700 -0.019 0.000 3.259 53 N HA 0.049 4.777 4.740 -0.019 0.000 0.308 53 N C -0.359 175.141 175.510 -0.017 0.000 1.334 53 N CA 0.037 53.075 53.050 -0.020 0.000 1.202 53 N CB -0.110 38.366 38.487 -0.018 0.000 1.485 53 N HN 0.318 nan 8.380 nan 0.000 0.549 54 T N -2.429 112.115 114.554 -0.017 0.000 2.922 54 T HA 0.634 4.972 4.350 -0.019 0.000 0.285 54 T C 0.416 175.105 174.700 -0.017 0.000 1.005 54 T CA -1.002 61.090 62.100 -0.013 0.000 1.061 54 T CB 2.085 70.947 68.868 -0.009 0.000 1.007 54 T HN 0.178 nan 8.240 nan 0.000 0.502 55 A N 1.633 124.444 122.820 -0.015 0.000 2.320 55 A HA 0.749 5.058 4.320 -0.019 0.000 0.287 55 A C 1.188 178.760 177.584 -0.019 0.000 1.181 55 A CA 0.179 52.206 52.037 -0.017 0.000 0.831 55 A CB -0.789 18.203 19.000 -0.013 0.000 1.102 55 A HN 2.122 nan 8.150 nan 0.000 0.513 56 G N 0.448 109.233 108.800 -0.025 0.000 2.598 56 G HA2 -0.224 3.725 3.960 -0.019 0.000 0.244 56 G HA3 -0.224 3.725 3.960 -0.019 0.000 0.244 56 G C 0.740 175.617 174.900 -0.038 0.000 1.302 56 G CA -0.063 45.018 45.100 -0.031 0.000 0.903 56 G HN 1.368 nan 8.290 nan 0.000 0.575 57 c N 0.884 119.459 118.600 -0.043 0.000 2.626 57 c HA 0.251 4.809 4.570 -0.019 0.000 0.266 57 c C 2.910 176.983 174.090 -0.027 0.000 1.317 57 c CA 1.237 57.531 56.329 -0.057 0.000 1.716 57 c CB -1.707 40.757 42.510 -0.076 0.000 1.819 57 c HN 0.841 nan 8.230 nan 0.000 0.578 58 T N 1.560 116.106 114.554 -0.013 0.000 2.652 58 T HA -0.177 4.161 4.350 -0.019 0.000 0.267 58 T C 1.896 176.607 174.700 0.018 0.000 1.039 58 T CA 2.317 64.419 62.100 0.004 0.000 1.153 58 T CB -0.325 68.544 68.868 0.002 0.000 0.863 58 T HN 0.728 nan 8.240 nan 0.000 0.428 59 S N 0.842 116.552 115.700 0.016 0.000 2.540 59 S HA 0.519 4.977 4.470 -0.019 0.000 0.218 59 S C 2.224 176.857 174.600 0.055 0.000 0.977 59 S CA 0.439 58.657 58.200 0.030 0.000 0.918 59 S CB -0.188 63.022 63.200 0.018 0.000 0.806 59 S HN 0.462 nan 8.310 nan 0.000 0.496 60 A N 2.299 125.153 122.820 0.058 0.000 1.929 60 A HA 0.250 4.559 4.320 -0.019 0.000 0.221 60 A C 2.050 179.782 177.584 0.246 0.000 1.211 60 A CA 2.104 54.207 52.037 0.110 0.000 0.657 60 A CB -1.716 17.292 19.000 0.014 0.000 0.827 60 A HN 1.714 nan 8.150 nan 0.000 0.462 61 G N -1.167 107.784 108.800 0.252 0.000 2.531 61 G HA2 -0.228 3.721 3.960 -0.019 0.000 0.274 61 G HA3 -0.228 3.721 3.960 -0.019 0.000 0.274 61 G C -2.131 172.862 174.900 0.156 0.000 1.159 61 G CA 0.268 45.475 45.100 0.178 0.000 0.969 61 G HN 0.871 nan 8.290 nan 0.000 0.554 62 P HA 0.331 nan 4.420 nan 0.000 0.278 62 P C -0.243 176.931 177.300 -0.209 0.000 1.258 62 P CA -0.341 62.667 63.100 -0.153 0.000 0.811 62 P CB 0.273 31.890 31.700 -0.138 0.000 1.063 63 H N -0.370 118.415 119.070 -0.474 0.000 2.852 63 H HA 0.027 4.572 4.556 -0.017 0.000 0.362 63 H C -0.026 175.181 175.328 -0.202 0.000 1.122 63 H CA -0.566 55.230 56.048 -0.420 0.000 1.419 63 H CB 0.142 29.698 29.762 -0.343 0.000 1.401 63 H HN 0.315 nan 8.280 nan 0.000 0.609 64 F N 3.246 123.151 119.950 -0.075 0.000 2.519 64 F HA 0.007 4.523 4.527 -0.019 0.000 0.375 64 F C 0.168 175.909 175.800 -0.098 0.000 1.084 64 F CA -0.563 57.395 58.000 -0.071 0.000 1.147 64 F CB -0.220 38.765 39.000 -0.024 0.000 1.088 64 F HN 0.450 nan 8.300 nan 0.000 0.555 65 N N 7.985 126.397 118.700 -0.479 0.000 2.687 65 N HA 0.304 5.033 4.740 -0.019 0.000 0.275 65 N C -2.102 173.130 175.510 -0.463 0.000 1.789 65 N CA -1.520 51.257 53.050 -0.455 0.000 0.806 65 N CB 0.530 38.746 38.487 -0.453 0.000 1.256 65 N HN 0.251 nan 8.380 nan 0.000 0.500 66 P HA -0.041 nan 4.420 nan 0.000 0.223 66 P C 0.757 177.791 177.300 -0.444 0.000 1.151 66 P CA 0.760 63.484 63.100 -0.628 0.000 0.787 66 P CB 0.552 31.610 31.700 -1.069 0.000 0.788 67 L N -1.053 119.954 121.223 -0.359 0.000 2.628 67 L HA 0.183 4.512 4.340 -0.019 0.000 0.229 67 L C 0.398 177.200 176.870 -0.113 0.000 1.137 67 L CA -0.102 54.622 54.840 -0.194 0.000 0.909 67 L CB -0.586 41.385 42.059 -0.146 0.000 1.137 67 L HN -0.169 nan 8.230 nan 0.000 0.470 68 S N 0.996 116.625 115.700 -0.118 0.000 3.711 68 S HA -0.125 4.334 4.470 -0.019 0.000 0.374 68 S C 0.366 174.960 174.600 -0.011 0.000 0.969 68 S CA 0.490 58.652 58.200 -0.063 0.000 1.198 68 S CB -1.013 62.153 63.200 -0.056 0.000 0.903 68 S HN 0.387 nan 8.310 nan 0.000 0.493 69 R N 1.124 121.648 120.500 0.039 0.000 2.700 69 R HA 0.566 4.895 4.340 -0.019 0.000 0.253 69 R C 0.678 177.052 176.300 0.123 0.000 1.091 69 R CA -0.744 55.388 56.100 0.054 0.000 1.104 69 R CB 0.401 30.712 30.300 0.019 0.000 1.202 69 R HN 0.275 nan 8.270 nan 0.000 0.532 70 K N 0.610 121.007 120.400 -0.005 0.000 2.090 70 K HA 0.162 4.470 4.320 -0.019 0.000 0.250 70 K C -0.062 176.277 176.600 -0.435 0.000 1.004 70 K CA -0.651 55.596 56.287 -0.067 0.000 0.919 70 K CB 0.547 33.017 32.500 -0.049 0.000 1.045 70 K HN 0.471 nan 8.250 nan 0.000 0.471 71 H N -0.657 118.042 119.070 -0.619 0.000 2.732 71 H HA 0.313 4.857 4.556 -0.021 0.000 0.351 71 H C -0.080 175.053 175.328 -0.325 0.000 1.090 71 H CA 0.871 56.470 56.048 -0.748 0.000 1.431 71 H CB 0.747 30.315 29.762 -0.324 0.000 1.447 71 H HN 0.700 nan 8.280 nan 0.000 0.582 72 G N 1.695 109.954 108.800 -0.901 0.000 2.721 72 G HA2 0.482 4.430 3.960 -0.019 0.000 0.296 72 G HA3 0.482 4.430 3.960 -0.019 0.000 0.296 72 G C -0.410 174.201 174.900 -0.483 0.000 1.383 72 G CA -0.532 44.263 45.100 -0.509 0.000 0.788 72 G HN 0.889 nan 8.290 nan 0.000 0.500 73 G N -0.741 107.936 108.800 -0.204 0.000 2.562 73 G HA2 0.525 4.473 3.960 -0.019 0.000 0.275 73 G HA3 0.525 4.473 3.960 -0.019 0.000 0.275 73 G C -0.866 173.996 174.900 -0.062 0.000 1.196 73 G CA -0.773 44.274 45.100 -0.087 0.000 0.908 73 G HN 0.361 nan 8.290 nan 0.000 0.524 74 P HA -0.038 nan 4.420 nan 0.000 0.220 74 P C 1.041 178.349 177.300 0.013 0.000 1.148 74 P CA 0.976 64.091 63.100 0.025 0.000 0.803 74 P CB 0.336 32.080 31.700 0.073 0.000 0.782 75 K N -0.341 120.062 120.400 0.006 0.000 2.404 75 K HA 0.130 4.438 4.320 -0.019 0.000 0.194 75 K C 0.248 176.841 176.600 -0.011 0.000 1.023 75 K CA 0.063 56.353 56.287 0.004 0.000 1.094 75 K CB -0.200 32.306 32.500 0.011 0.000 0.841 75 K HN 0.231 nan 8.250 nan 0.000 0.523 76 D N 1.445 121.826 120.400 -0.031 0.000 2.341 76 D HA 0.032 4.661 4.640 -0.019 0.000 0.245 76 D C 1.128 177.403 176.300 -0.042 0.000 1.106 76 D CA 0.069 54.043 54.000 -0.043 0.000 0.905 76 D CB 1.131 41.887 40.800 -0.072 0.000 1.202 76 D HN 0.047 nan 8.370 nan 0.000 0.426 77 E N 0.573 120.752 120.200 -0.035 0.000 2.072 77 E HA -0.173 4.166 4.350 -0.019 0.000 0.191 77 E C 0.289 176.863 176.600 -0.043 0.000 0.985 77 E CA 0.804 57.187 56.400 -0.030 0.000 0.801 77 E CB 0.183 29.869 29.700 -0.022 0.000 0.750 77 E HN 0.304 nan 8.360 nan 0.000 0.452 78 E N 1.130 121.295 120.200 -0.059 0.000 2.089 78 E HA 0.108 4.447 4.350 -0.019 0.000 0.284 78 E C -0.748 175.772 176.600 -0.133 0.000 1.023 78 E CA -0.249 56.103 56.400 -0.079 0.000 0.819 78 E CB 0.227 29.884 29.700 -0.071 0.000 1.076 78 E HN 0.119 nan 8.360 nan 0.000 0.396 79 R N 2.125 122.540 120.500 -0.142 0.000 2.690 79 R HA 0.408 4.736 4.340 -0.019 0.000 0.269 79 R C -0.914 175.306 176.300 -0.133 0.000 1.037 79 R CA -0.937 55.031 56.100 -0.220 0.000 0.877 79 R CB 0.583 30.785 30.300 -0.163 0.000 1.255 79 R HN 0.438 nan 8.270 nan 0.000 0.467 80 H N -0.033 118.996 119.070 -0.068 0.000 2.690 80 H HA 0.092 4.636 4.556 -0.020 0.000 0.365 80 H C 1.126 176.411 175.328 -0.072 0.000 1.142 80 H CA -0.585 55.425 56.048 -0.063 0.000 1.417 80 H CB 1.483 31.259 29.762 0.024 0.000 1.446 80 H HN 0.280 nan 8.280 nan 0.000 0.599 81 V N 2.234 122.145 119.914 -0.005 0.000 2.392 81 V HA -0.224 3.884 4.120 -0.019 0.000 0.249 81 V C 2.260 178.424 176.094 0.117 0.000 1.059 81 V CA 2.365 64.657 62.300 -0.013 0.000 1.051 81 V CB -0.704 31.006 31.823 -0.190 0.000 0.658 81 V HN 1.071 nan 8.190 nan 0.000 0.455 82 G N -0.766 108.130 108.800 0.160 0.000 3.026 82 G HA2 -0.057 3.891 3.960 -0.019 0.000 0.208 82 G HA3 -0.057 3.891 3.960 -0.019 0.000 0.208 82 G C 0.117 175.092 174.900 0.126 0.000 1.169 82 G CA -0.099 45.114 45.100 0.188 0.000 0.788 82 G HN 0.450 nan 8.290 nan 0.000 0.533 83 D N 0.896 121.364 120.400 0.114 0.000 2.435 83 D HA 0.207 4.836 4.640 -0.019 0.000 0.230 83 D C 1.085 177.476 176.300 0.152 0.000 1.215 83 D CA -0.020 54.039 54.000 0.098 0.000 0.947 83 D CB 1.057 41.816 40.800 -0.068 0.000 1.048 83 D HN 0.138 nan 8.370 nan 0.000 0.512 84 L N 1.078 122.454 121.223 0.254 0.000 2.700 84 L HA 0.252 4.581 4.340 -0.019 0.000 0.234 84 L C 1.526 178.575 176.870 0.299 0.000 1.156 84 L CA -0.272 54.727 54.840 0.265 0.000 0.946 84 L CB -0.245 41.993 42.059 0.298 0.000 1.216 84 L HN 0.508 nan 8.230 nan 0.000 0.493 85 G N 0.961 109.934 108.800 0.288 0.000 2.509 85 G HA2 -0.253 3.696 3.960 -0.019 0.000 0.259 85 G HA3 -0.253 3.696 3.960 -0.019 0.000 0.259 85 G C -0.265 174.773 174.900 0.230 0.000 1.169 85 G CA -0.420 44.818 45.100 0.229 0.000 0.953 85 G HN 0.287 nan 8.290 nan 0.000 0.563 86 N N -0.006 118.788 118.700 0.156 0.000 2.292 86 N HA 0.637 5.365 4.740 -0.019 0.000 0.303 86 N C -0.017 175.520 175.510 0.044 0.000 1.140 86 N CA 0.263 53.382 53.050 0.114 0.000 0.788 86 N CB 2.259 40.794 38.487 0.079 0.000 1.361 86 N HN 1.282 nan 8.380 nan 0.000 0.489 87 V N -1.477 118.437 119.914 0.000 0.000 2.881 87 V HA 0.733 4.842 4.120 -0.019 0.000 0.316 87 V C 0.016 176.113 176.094 0.005 0.000 1.070 87 V CA -0.445 61.798 62.300 -0.095 0.000 0.976 87 V CB 1.653 33.295 31.823 -0.301 0.000 1.038 87 V HN 0.553 nan 8.190 nan 0.000 0.446 88 T N 2.987 117.536 114.554 -0.010 0.000 2.786 88 T HA 0.764 5.103 4.350 -0.019 0.000 0.283 88 T C 0.025 174.745 174.700 0.033 0.000 0.992 88 T CA 0.092 62.212 62.100 0.033 0.000 0.954 88 T CB 1.222 70.096 68.868 0.010 0.000 0.934 88 T HN 1.323 nan 8.240 nan 0.000 0.440 89 A N 3.506 126.380 122.820 0.091 0.000 2.310 89 A HA 0.639 4.948 4.320 -0.019 0.000 0.299 89 A C 0.412 178.021 177.584 0.041 0.000 1.147 89 A CA -0.824 51.245 52.037 0.052 0.000 0.818 89 A CB 0.345 19.388 19.000 0.073 0.000 1.096 89 A HN 0.861 nan 8.150 nan 0.000 0.495 90 D N 1.504 121.913 120.400 0.016 0.000 2.478 90 D HA 0.145 4.774 4.640 -0.019 0.000 0.274 90 D C 0.710 177.019 176.300 0.016 0.000 1.234 90 D CA -0.283 53.725 54.000 0.013 0.000 1.069 90 D CB 0.315 41.117 40.800 0.002 0.000 1.113 90 D HN 0.425 nan 8.370 nan 0.000 0.571 91 K N -0.945 119.462 120.400 0.011 0.000 2.147 91 K HA -0.113 4.196 4.320 -0.019 0.000 0.205 91 K C 0.810 177.415 176.600 0.010 0.000 1.049 91 K CA 1.574 57.868 56.287 0.012 0.000 0.936 91 K CB -0.222 32.283 32.500 0.008 0.000 0.722 91 K HN 0.544 nan 8.250 nan 0.000 0.446 92 D N -0.878 119.524 120.400 0.004 0.000 2.336 92 D HA 0.069 4.697 4.640 -0.019 0.000 0.228 92 D C 0.829 177.127 176.300 -0.004 0.000 1.120 92 D CA 0.375 54.375 54.000 0.001 0.000 0.839 92 D CB 0.296 41.095 40.800 -0.002 0.000 0.932 92 D HN 0.250 nan 8.370 nan 0.000 0.509 93 G N -0.667 108.132 108.800 -0.002 0.000 2.132 93 G HA2 -0.211 3.738 3.960 -0.019 0.000 0.234 93 G HA3 -0.211 3.738 3.960 -0.019 0.000 0.234 93 G C -0.114 174.765 174.900 -0.034 0.000 0.989 93 G CA 0.092 45.184 45.100 -0.013 0.000 0.676 93 G HN 0.365 nan 8.290 nan 0.000 0.522 94 V N 0.706 120.604 119.914 -0.027 0.000 2.398 94 V HA 0.792 4.900 4.120 -0.019 0.000 0.286 94 V C 0.565 176.634 176.094 -0.041 0.000 1.026 94 V CA -0.147 62.131 62.300 -0.038 0.000 0.868 94 V CB 1.577 33.384 31.823 -0.027 0.000 0.982 94 V HN 1.164 nan 8.190 nan 0.000 0.443 95 A N 3.685 126.466 122.820 -0.066 0.000 2.287 95 A HA 0.680 4.989 4.320 -0.019 0.000 0.317 95 A C -0.644 176.884 177.584 -0.093 0.000 1.220 95 A CA -0.641 51.349 52.037 -0.077 0.000 0.835 95 A CB 0.488 19.425 19.000 -0.105 0.000 1.180 95 A HN 0.737 nan 8.150 nan 0.000 0.500 96 D N 2.003 122.359 120.400 -0.075 0.000 2.280 96 D HA 0.391 5.020 4.640 -0.019 0.000 0.243 96 D C -0.268 175.971 176.300 -0.100 0.000 1.129 96 D CA 0.145 54.106 54.000 -0.065 0.000 0.848 96 D CB 1.745 42.526 40.800 -0.031 0.000 1.107 96 D HN 0.180 nan 8.370 nan 0.000 0.471 97 V N 1.882 121.723 119.914 -0.122 0.000 2.432 97 V HA 0.421 4.529 4.120 -0.019 0.000 0.275 97 V C 0.382 176.457 176.094 -0.031 0.000 1.043 97 V CA -0.241 61.955 62.300 -0.173 0.000 0.925 97 V CB 1.483 33.116 31.823 -0.316 0.000 0.985 97 V HN 0.508 nan 8.190 nan 0.000 0.466 98 S N 6.047 121.734 115.700 -0.022 0.000 2.673 98 S HA 0.690 5.149 4.470 -0.019 0.000 0.256 98 S C -1.079 173.544 174.600 0.038 0.000 1.141 98 S CA -0.406 57.818 58.200 0.040 0.000 1.109 98 S CB 0.246 63.458 63.200 0.019 0.000 1.101 98 S HN 0.559 nan 8.310 nan 0.000 0.471 99 I N 3.116 123.732 120.570 0.075 0.000 2.647 99 I HA 0.492 4.650 4.170 -0.019 0.000 0.295 99 I C -0.429 175.753 176.117 0.107 0.000 1.078 99 I CA -0.605 60.748 61.300 0.088 0.000 1.048 99 I CB 2.326 40.398 38.000 0.121 0.000 1.239 99 I HN 0.541 nan 8.210 nan 0.000 0.421 100 E N 4.227 124.483 120.200 0.093 0.000 2.199 100 E HA 0.431 4.770 4.350 -0.019 0.000 0.265 100 E C -1.809 174.851 176.600 0.100 0.000 0.882 100 E CA -0.533 55.926 56.400 0.098 0.000 0.759 100 E CB 1.983 31.725 29.700 0.071 0.000 1.148 100 E HN 0.549 nan 8.360 nan 0.000 0.412 101 D N 1.345 121.816 120.400 0.117 0.000 2.738 101 D HA 0.199 4.828 4.640 -0.019 0.000 0.237 101 D C 0.073 176.434 176.300 0.102 0.000 1.123 101 D CA -0.439 53.629 54.000 0.112 0.000 0.856 101 D CB 1.717 42.602 40.800 0.142 0.000 1.552 101 D HN 0.296 nan 8.370 nan 0.000 0.480 102 S N 0.977 116.726 115.700 0.082 0.000 2.524 102 S HA 0.084 4.543 4.470 -0.019 0.000 0.215 102 S C 1.152 175.795 174.600 0.071 0.000 0.986 102 S CA -0.024 58.218 58.200 0.070 0.000 0.911 102 S CB 0.353 63.584 63.200 0.052 0.000 0.805 102 S HN 0.289 nan 8.310 nan 0.000 0.501 103 V N 2.377 122.338 119.914 0.079 0.000 2.788 103 V HA 0.329 4.438 4.120 -0.019 0.000 0.241 103 V C 1.270 177.425 176.094 0.101 0.000 1.083 103 V CA 0.318 62.663 62.300 0.075 0.000 1.103 103 V CB -0.349 31.508 31.823 0.056 0.000 0.800 103 V HN 0.674 nan 8.190 nan 0.000 0.476 104 I N -0.778 119.868 120.570 0.128 0.000 2.938 104 I HA 0.469 4.627 4.170 -0.019 0.000 0.285 104 I C 0.080 176.278 176.117 0.135 0.000 1.182 104 I CA 0.613 62.006 61.300 0.155 0.000 1.388 104 I CB 0.824 38.932 38.000 0.180 0.000 1.390 104 I HN 0.141 nan 8.210 nan 0.000 0.600 105 S N 3.391 119.167 115.700 0.126 0.000 2.556 105 S HA 0.537 4.995 4.470 -0.019 0.000 0.271 105 S C 0.101 174.732 174.600 0.052 0.000 1.135 105 S CA -0.907 57.350 58.200 0.094 0.000 0.858 105 S CB 1.701 64.955 63.200 0.090 0.000 1.114 105 S HN 0.722 nan 8.310 nan 0.000 0.468 106 L N 1.733 122.975 121.223 0.031 0.000 2.607 106 L HA 0.365 4.693 4.340 -0.019 0.000 0.228 106 L C 0.443 177.308 176.870 -0.008 0.000 1.123 106 L CA 0.161 54.992 54.840 -0.015 0.000 0.890 106 L CB 0.356 42.409 42.059 -0.010 0.000 1.103 106 L HN 0.364 nan 8.230 nan 0.000 0.468 107 S N -1.054 114.654 115.700 0.014 0.000 2.599 107 S HA 0.816 5.275 4.470 -0.019 0.000 0.287 107 S C 0.106 174.711 174.600 0.009 0.000 1.105 107 S CA 0.022 58.227 58.200 0.008 0.000 0.899 107 S CB 2.271 65.478 63.200 0.012 0.000 1.100 107 S HN 0.419 nan 8.310 nan 0.000 0.482 108 G N 1.772 110.568 108.800 -0.007 0.000 2.660 108 G HA2 -0.166 3.783 3.960 -0.019 0.000 0.215 108 G HA3 -0.166 3.783 3.960 -0.019 0.000 0.215 108 G C -0.110 174.761 174.900 -0.048 0.000 1.345 108 G CA 0.099 45.182 45.100 -0.027 0.000 0.877 108 G HN 0.620 nan 8.290 nan 0.000 0.549 109 D N -0.129 120.193 120.400 -0.130 0.000 2.149 109 D HA -0.056 4.572 4.640 -0.019 0.000 0.198 109 D C 1.469 177.676 176.300 -0.155 0.000 0.990 109 D CA 1.868 55.731 54.000 -0.227 0.000 0.839 109 D CB -0.104 40.418 40.800 -0.463 0.000 0.948 109 D HN 0.639 nan 8.370 nan 0.000 0.460 110 H N -0.561 118.571 119.070 0.103 0.000 2.481 110 H HA 0.518 5.062 4.556 -0.020 0.000 0.273 110 H C 0.081 175.557 175.328 0.246 0.000 1.145 110 H CA -0.698 55.479 56.048 0.216 0.000 0.964 110 H CB 0.541 30.397 29.762 0.157 0.000 1.722 110 H HN -0.010 nan 8.280 nan 0.000 0.573 111 A N 1.419 124.349 122.820 0.182 0.000 2.531 111 A HA 0.048 4.357 4.320 -0.019 0.000 0.236 111 A C 1.510 179.080 177.584 -0.023 0.000 1.062 111 A CA -0.164 51.918 52.037 0.075 0.000 0.760 111 A CB -0.218 18.782 19.000 0.001 0.000 0.995 111 A HN 0.754 nan 8.150 nan 0.000 0.501 112 I N 0.619 121.140 120.570 -0.082 0.000 3.428 112 I HA 0.098 4.257 4.170 -0.019 0.000 0.286 112 I C -0.039 175.883 176.117 -0.325 0.000 1.287 112 I CA -0.246 60.892 61.300 -0.271 0.000 1.396 112 I CB -0.344 37.536 38.000 -0.199 0.000 1.062 112 I HN 0.308 nan 8.210 nan 0.000 0.471 113 I N 3.625 124.048 120.570 -0.246 0.000 2.752 113 I HA 0.061 4.220 4.170 -0.019 0.000 0.289 113 I C 1.590 177.584 176.117 -0.205 0.000 1.197 113 I CA 1.370 62.536 61.300 -0.224 0.000 1.432 113 I CB -0.455 37.454 38.000 -0.151 0.000 1.359 113 I HN 0.612 nan 8.210 nan 0.000 0.571 114 G N 5.978 114.663 108.800 -0.192 0.000 2.241 114 G HA2 -0.218 3.730 3.960 -0.019 0.000 0.244 114 G HA3 -0.218 3.730 3.960 -0.019 0.000 0.244 114 G C 0.710 175.498 174.900 -0.186 0.000 0.998 114 G CA -0.329 44.675 45.100 -0.160 0.000 0.621 114 G HN 0.499 nan 8.290 nan 0.000 0.519 115 R N 0.415 120.756 120.500 -0.265 0.000 2.574 115 R HA 0.616 4.945 4.340 -0.019 0.000 0.266 115 R C -0.208 175.982 176.300 -0.184 0.000 1.157 115 R CA 0.136 56.069 56.100 -0.278 0.000 1.187 115 R CB -0.318 29.690 30.300 -0.486 0.000 1.179 115 R HN 0.175 nan 8.270 nan 0.000 0.600 116 T N 1.735 116.217 114.554 -0.121 0.000 2.772 116 T HA 0.283 4.622 4.350 -0.019 0.000 0.288 116 T C -0.306 174.346 174.700 -0.080 0.000 0.994 116 T CA -0.592 61.458 62.100 -0.084 0.000 0.951 116 T CB 0.906 69.745 68.868 -0.049 0.000 0.933 116 T HN 0.176 nan 8.240 nan 0.000 0.447 117 L N 5.365 126.528 121.223 -0.100 0.000 2.349 117 L HA 0.636 4.965 4.340 -0.019 0.000 0.275 117 L C -0.810 175.950 176.870 -0.182 0.000 1.115 117 L CA 0.076 54.838 54.840 -0.131 0.000 0.820 117 L CB 0.712 42.733 42.059 -0.063 0.000 1.135 117 L HN 0.425 nan 8.230 nan 0.000 0.445 118 V N 5.494 125.252 119.914 -0.260 0.000 2.686 118 V HA 0.479 4.588 4.120 -0.019 0.000 0.306 118 V C -0.746 175.212 176.094 -0.228 0.000 1.065 118 V CA -0.779 61.327 62.300 -0.324 0.000 0.894 118 V CB 1.987 33.425 31.823 -0.643 0.000 1.004 118 V HN 0.553 nan 8.190 nan 0.000 0.424 119 V N 4.611 124.440 119.914 -0.142 0.000 2.513 119 V HA 0.606 4.714 4.120 -0.019 0.000 0.299 119 V C -0.465 175.561 176.094 -0.112 0.000 1.035 119 V CA -0.203 62.104 62.300 0.012 0.000 0.889 119 V CB 1.513 33.405 31.823 0.116 0.000 0.988 119 V HN 0.912 nan 8.190 nan 0.000 0.440 120 H N 3.422 122.541 119.070 0.082 0.000 2.559 120 H HA 0.321 4.866 4.556 -0.018 0.000 0.343 120 H C 0.618 176.084 175.328 0.230 0.000 1.209 120 H CA -0.049 56.068 56.048 0.116 0.000 1.287 120 H CB 2.040 31.866 29.762 0.106 0.000 1.650 120 H HN 0.834 nan 8.280 nan 0.000 0.567 121 E N 0.924 121.319 120.200 0.325 0.000 2.106 121 E HA -0.082 4.257 4.350 -0.019 0.000 0.192 121 E C -0.338 176.372 176.600 0.184 0.000 0.984 121 E CA 1.132 57.693 56.400 0.268 0.000 0.806 121 E CB 0.402 30.204 29.700 0.170 0.000 0.750 121 E HN 0.420 nan 8.360 nan 0.000 0.458 122 K N -0.848 119.619 120.400 0.113 0.000 2.349 122 K HA 0.568 4.877 4.320 -0.019 0.000 0.243 122 K C -0.941 175.636 176.600 -0.038 0.000 1.058 122 K CA -0.676 55.590 56.287 -0.035 0.000 0.871 122 K CB 1.521 34.023 32.500 0.005 0.000 1.337 122 K HN -0.010 nan 8.250 nan 0.000 0.469 123 A N 1.153 123.933 122.820 -0.066 0.000 2.462 123 A HA 0.035 4.344 4.320 -0.019 0.000 0.243 123 A C -0.275 177.332 177.584 0.038 0.000 1.076 123 A CA 0.056 52.084 52.037 -0.016 0.000 0.773 123 A CB 0.019 19.006 19.000 -0.021 0.000 1.010 123 A HN 0.655 nan 8.150 nan 0.000 0.493 124 D N 1.197 121.652 120.400 0.091 0.000 2.348 124 D HA 0.111 4.739 4.640 -0.019 0.000 0.253 124 D C 0.372 176.758 176.300 0.143 0.000 1.161 124 D CA -0.102 54.001 54.000 0.172 0.000 0.876 124 D CB 0.982 41.978 40.800 0.328 0.000 1.160 124 D HN 0.537 nan 8.370 nan 0.000 0.459 125 D N 3.818 124.294 120.400 0.126 0.000 2.349 125 D HA -0.064 4.565 4.640 -0.019 0.000 0.224 125 D C 1.207 177.576 176.300 0.115 0.000 1.029 125 D CA -0.069 53.987 54.000 0.093 0.000 0.879 125 D CB -0.478 40.356 40.800 0.057 0.000 0.906 125 D HN 0.557 nan 8.370 nan 0.000 0.528 126 L N -1.342 119.995 121.223 0.189 0.000 4.291 126 L HA -0.222 4.106 4.340 -0.019 0.000 0.413 126 L C 1.297 178.212 176.870 0.075 0.000 1.162 126 L CA 0.176 55.085 54.840 0.115 0.000 0.961 126 L CB -2.113 39.976 42.059 0.051 0.000 2.095 126 L HN 0.431 nan 8.230 nan 0.000 0.838 127 G N -0.366 108.558 108.800 0.207 0.000 2.148 127 G HA2 -0.323 3.626 3.960 -0.019 0.000 0.254 127 G HA3 -0.323 3.626 3.960 -0.019 0.000 0.254 127 G C 0.624 175.555 174.900 0.052 0.000 0.981 127 G CA 0.675 45.861 45.100 0.143 0.000 0.670 127 G HN 0.518 nan 8.290 nan 0.000 0.528 128 K N 0.317 120.745 120.400 0.046 0.000 2.397 128 K HA 0.335 4.644 4.320 -0.019 0.000 0.202 128 K C 1.584 178.197 176.600 0.021 0.000 1.022 128 K CA 0.204 56.505 56.287 0.023 0.000 1.141 128 K CB 0.791 33.302 32.500 0.019 0.000 0.857 128 K HN 0.378 nan 8.250 nan 0.000 0.514 129 G N -0.290 108.526 108.800 0.026 0.000 2.580 129 G HA2 0.241 4.189 3.960 -0.019 0.000 0.278 129 G HA3 0.241 4.189 3.960 -0.019 0.000 0.278 129 G C 0.637 175.543 174.900 0.009 0.000 1.212 129 G CA -0.497 44.613 45.100 0.017 0.000 0.939 129 G HN 0.194 nan 8.290 nan 0.000 0.513 130 G N -0.536 108.267 108.800 0.005 0.000 3.314 130 G HA2 0.278 4.226 3.960 -0.019 0.000 0.238 130 G HA3 0.278 4.226 3.960 -0.019 0.000 0.238 130 G C 0.379 175.278 174.900 -0.001 0.000 1.184 130 G CA 0.056 45.157 45.100 0.002 0.000 0.806 130 G HN 0.794 nan 8.290 nan 0.000 0.536 131 N N -1.834 116.864 118.700 -0.003 0.000 2.697 131 N HA 0.165 4.893 4.740 -0.019 0.000 0.272 131 N C 0.505 176.009 175.510 -0.010 0.000 1.381 131 N CA -0.981 52.065 53.050 -0.007 0.000 0.797 131 N CB 1.059 39.540 38.487 -0.009 0.000 1.523 131 N HN -0.060 nan 8.380 nan 0.000 0.518 132 E N -0.463 119.729 120.200 -0.013 0.000 2.150 132 E HA -0.224 4.115 4.350 -0.019 0.000 0.193 132 E C 0.703 177.287 176.600 -0.027 0.000 0.985 132 E CA 1.052 57.443 56.400 -0.016 0.000 0.814 132 E CB 0.123 29.814 29.700 -0.016 0.000 0.752 132 E HN 0.621 nan 8.360 nan 0.000 0.466 133 E N 0.396 120.575 120.200 -0.034 0.000 2.118 133 E HA -0.182 4.157 4.350 -0.019 0.000 0.195 133 E C 1.904 178.458 176.600 -0.076 0.000 0.992 133 E CA 1.276 57.642 56.400 -0.057 0.000 0.804 133 E CB -0.420 29.252 29.700 -0.048 0.000 0.741 133 E HN 0.155 nan 8.360 nan 0.000 0.458 134 S N -0.977 114.696 115.700 -0.045 0.000 2.387 134 S HA -0.192 4.266 4.470 -0.019 0.000 0.230 134 S C 1.973 176.567 174.600 -0.010 0.000 1.035 134 S CA 2.141 60.324 58.200 -0.029 0.000 1.014 134 S CB -0.699 62.506 63.200 0.007 0.000 0.836 134 S HN 0.580 nan 8.310 nan 0.000 0.466 135 T N -1.966 112.586 114.554 -0.003 0.000 3.148 135 T HA 0.233 4.572 4.350 -0.019 0.000 0.253 135 T C 1.331 176.050 174.700 0.030 0.000 1.134 135 T CA 0.407 62.522 62.100 0.025 0.000 1.051 135 T CB -0.067 68.805 68.868 0.007 0.000 0.959 135 T HN 0.462 nan 8.240 nan 0.000 0.525 136 K N 0.777 121.146 120.400 -0.052 0.000 2.286 136 K HA 0.139 4.448 4.320 -0.019 0.000 0.203 136 K C 2.265 178.647 176.600 -0.364 0.000 1.078 136 K CA 1.094 57.326 56.287 -0.091 0.000 0.957 136 K CB 0.389 32.814 32.500 -0.125 0.000 1.018 136 K HN 0.440 nan 8.250 nan 0.000 0.484 137 T N -3.655 110.593 114.554 -0.510 0.000 2.975 137 T HA 0.227 4.566 4.350 -0.019 0.000 0.261 137 T C 1.353 175.647 174.700 -0.677 0.000 0.984 137 T CA 0.433 62.098 62.100 -0.726 0.000 0.911 137 T CB 0.990 69.638 68.868 -0.366 0.000 1.127 137 T HN 0.296 nan 8.240 nan 0.000 0.514 138 G N 2.660 111.089 108.800 -0.618 0.000 2.168 138 G HA2 -0.336 3.613 3.960 -0.019 0.000 0.263 138 G HA3 -0.336 3.613 3.960 -0.019 0.000 0.263 138 G C 0.362 175.221 174.900 -0.070 0.000 0.977 138 G CA 0.161 45.122 45.100 -0.231 0.000 0.659 138 G HN 0.696 nan 8.290 nan 0.000 0.533 139 N N -2.109 116.532 118.700 -0.099 0.000 2.740 139 N HA -0.230 4.498 4.740 -0.019 0.000 0.248 139 N C 1.146 176.641 175.510 -0.024 0.000 1.062 139 N CA 1.488 54.511 53.050 -0.045 0.000 0.704 139 N CB -1.381 37.094 38.487 -0.021 0.000 0.968 139 N HN 1.611 nan 8.380 nan 0.000 0.547 140 A N -0.374 122.409 122.820 -0.063 0.000 2.302 140 A HA 0.516 4.825 4.320 -0.019 0.000 0.219 140 A C 1.535 179.143 177.584 0.039 0.000 1.243 140 A CA 1.187 53.186 52.037 -0.062 0.000 0.856 140 A CB -0.164 18.710 19.000 -0.209 0.000 0.893 140 A HN 1.166 nan 8.150 nan 0.000 0.491 141 G N -0.403 108.440 108.800 0.071 0.000 2.598 141 G HA2 -0.179 3.769 3.960 -0.019 0.000 0.244 141 G HA3 -0.179 3.769 3.960 -0.019 0.000 0.244 141 G C 0.221 175.284 174.900 0.271 0.000 1.302 141 G CA -0.225 44.958 45.100 0.138 0.000 0.903 141 G HN 0.911 nan 8.290 nan 0.000 0.575 142 S N 0.309 116.133 115.700 0.207 0.000 2.589 142 S HA 0.428 4.886 4.470 -0.019 0.000 0.265 142 S C 0.833 175.531 174.600 0.163 0.000 1.342 142 S CA -0.117 58.187 58.200 0.174 0.000 1.005 142 S CB 0.608 63.864 63.200 0.095 0.000 0.909 142 S HN 0.657 nan 8.310 nan 0.000 0.555 143 R N 1.413 121.922 120.500 0.016 0.000 2.216 143 R HA 0.259 4.587 4.340 -0.019 0.000 0.332 143 R C 0.444 176.679 176.300 -0.109 0.000 1.056 143 R CA -0.207 55.775 56.100 -0.197 0.000 0.901 143 R CB 0.198 30.367 30.300 -0.219 0.000 1.039 143 R HN 0.579 nan 8.270 nan 0.000 0.456 144 L N 1.481 122.640 121.223 -0.108 0.000 2.298 144 L HA 0.260 4.589 4.340 -0.019 0.000 0.209 144 L C 0.740 177.566 176.870 -0.073 0.000 1.084 144 L CA 0.392 55.198 54.840 -0.057 0.000 0.816 144 L CB 0.201 42.240 42.059 -0.032 0.000 0.967 144 L HN 0.625 nan 8.230 nan 0.000 0.460 145 A N -1.326 121.433 122.820 -0.101 0.000 2.604 145 A HA 0.655 4.964 4.320 -0.019 0.000 0.295 145 A C -1.341 176.177 177.584 -0.111 0.000 1.067 145 A CA -0.598 51.388 52.037 -0.085 0.000 0.683 145 A CB 1.275 20.239 19.000 -0.060 0.000 1.281 145 A HN 0.073 nan 8.150 nan 0.000 0.407 146 c N -0.472 118.072 118.600 -0.094 0.000 3.291 146 c HA 1.040 5.599 4.570 -0.019 0.000 0.316 146 c C 0.337 174.385 174.090 -0.070 0.000 1.391 146 c CA -0.178 56.086 56.329 -0.107 0.000 1.394 146 c CB 1.696 44.126 42.510 -0.134 0.000 1.744 146 c HN 1.937 nan 8.230 nan 0.000 0.461 147 G N -0.366 108.394 108.800 -0.068 0.000 2.667 147 G HA2 0.535 4.484 3.960 -0.019 0.000 0.294 147 G HA3 0.535 4.484 3.960 -0.019 0.000 0.294 147 G C -1.574 173.292 174.900 -0.058 0.000 1.467 147 G CA -0.352 44.718 45.100 -0.050 0.000 0.852 147 G HN 0.964 nan 8.290 nan 0.000 0.521 148 V N 1.639 121.517 119.914 -0.060 0.000 2.715 148 V HA 0.373 4.481 4.120 -0.019 0.000 0.299 148 V C 0.447 176.488 176.094 -0.089 0.000 1.054 148 V CA -0.330 61.923 62.300 -0.080 0.000 1.077 148 V CB 0.615 32.394 31.823 -0.073 0.000 0.972 148 V HN 0.479 nan 8.190 nan 0.000 0.484 149 I N 7.157 127.640 120.570 -0.144 0.000 2.294 149 I HA 0.391 4.550 4.170 -0.019 0.000 0.295 149 I C 0.864 176.870 176.117 -0.185 0.000 1.098 149 I CA 0.365 61.538 61.300 -0.212 0.000 1.277 149 I CB 0.522 38.275 38.000 -0.411 0.000 1.434 149 I HN 0.718 nan 8.210 nan 0.000 0.498 150 G N 6.870 115.598 108.800 -0.121 0.000 2.420 150 G HA2 0.551 4.499 3.960 -0.019 0.000 0.331 150 G HA3 0.551 4.499 3.960 -0.019 0.000 0.331 150 G C -0.209 174.645 174.900 -0.077 0.000 1.168 150 G CA -0.668 44.378 45.100 -0.091 0.000 0.936 150 G HN 0.285 nan 8.290 nan 0.000 0.479 151 I N 1.494 122.025 120.570 -0.065 0.000 2.710 151 I HA 0.111 4.270 4.170 -0.019 0.000 0.286 151 I C 1.348 177.453 176.117 -0.021 0.000 1.181 151 I CA -0.238 61.037 61.300 -0.042 0.000 1.430 151 I CB 0.785 38.765 38.000 -0.034 0.000 1.367 151 I HN 0.543 nan 8.210 nan 0.000 0.577 152 A N 7.809 130.626 122.820 -0.004 0.000 2.477 152 A HA 0.208 4.516 4.320 -0.019 0.000 0.246 152 A C 0.414 178.001 177.584 0.007 0.000 1.078 152 A CA -0.294 51.747 52.037 0.006 0.000 0.770 152 A CB 0.242 19.256 19.000 0.023 0.000 1.011 152 A HN 0.706 nan 8.150 nan 0.000 0.494 153 Q N 0.000 119.803 119.800 0.005 0.000 2.315 153 Q HA 0.000 4.329 4.340 -0.019 0.000 0.214 153 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 153 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481