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 2zho_1_F DATA FIRST_RESID 6 DATA SEQUENCE AVTGVALDLD HAQIGLIGIP DQPGIAAKVF QALAERGIAV DMIIQGVXXX DATA SEQUENCE XPSRQQMAFT VKKDFAQEAL EALEPVLAEI GGEAILRPDI AKVSIVGVGL DATA SEQUENCE ASTPEVPAKM FQAVASTGAN IEMIATSEVR ISVIIPAEYA EAALRAVHQA DATA SEQUENCE FE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.514 177.584 -0.116 0.000 1.274 6 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 6 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 7 V N 2.895 122.695 119.914 -0.189 0.000 2.407 7 V HA 0.464 4.586 4.120 0.003 0.000 0.278 7 V C 1.379 177.333 176.094 -0.234 0.000 1.037 7 V CA 0.767 62.867 62.300 -0.333 0.000 0.900 7 V CB 1.039 32.374 31.823 -0.812 0.000 0.983 7 V HN 0.829 nan 8.190 nan 0.000 0.459 8 T N 0.444 114.886 114.554 -0.186 0.000 3.001 8 T HA 0.466 4.818 4.350 0.003 0.000 0.251 8 T C 0.606 175.234 174.700 -0.120 0.000 1.040 8 T CA 0.411 62.437 62.100 -0.123 0.000 0.985 8 T CB 0.607 69.427 68.868 -0.081 0.000 1.011 8 T HN 0.989 nan 8.240 nan 0.000 0.509 9 G N 0.769 109.478 108.800 -0.151 0.000 2.601 9 G HA2 0.535 4.497 3.960 0.003 0.000 0.291 9 G HA3 0.535 4.497 3.960 0.003 0.000 0.291 9 G C -1.594 173.241 174.900 -0.109 0.000 1.456 9 G CA -0.243 44.790 45.100 -0.111 0.000 0.804 9 G HN 0.823 nan 8.290 nan 0.000 0.499 10 V N -2.445 117.439 119.914 -0.049 0.000 2.823 10 V HA 1.002 5.123 4.120 0.003 0.000 0.312 10 V C -0.021 176.095 176.094 0.037 0.000 1.072 10 V CA -0.733 61.568 62.300 0.001 0.000 0.937 10 V CB 1.359 33.218 31.823 0.059 0.000 1.013 10 V HN 2.235 nan 8.190 nan 0.000 0.430 11 A N 4.028 126.874 122.820 0.044 0.000 2.437 11 A HA 0.799 5.120 4.320 0.003 0.000 0.293 11 A C -1.241 176.381 177.584 0.063 0.000 1.038 11 A CA -0.504 51.564 52.037 0.052 0.000 0.708 11 A CB 1.590 20.613 19.000 0.039 0.000 1.251 11 A HN 1.120 nan 8.150 nan 0.000 0.409 12 L N 2.049 123.313 121.223 0.069 0.000 2.325 12 L HA 0.558 4.900 4.340 0.003 0.000 0.279 12 L C -0.717 176.199 176.870 0.077 0.000 1.054 12 L CA -0.368 54.516 54.840 0.073 0.000 0.804 12 L CB 1.287 43.388 42.059 0.071 0.000 1.200 12 L HN 0.783 nan 8.230 nan 0.000 0.436 13 D N 4.382 124.836 120.400 0.089 0.000 2.788 13 D HA 0.276 4.918 4.640 0.003 0.000 0.247 13 D C -0.441 175.940 176.300 0.135 0.000 1.236 13 D CA -0.297 53.777 54.000 0.124 0.000 0.898 13 D CB 1.752 42.648 40.800 0.160 0.000 1.401 13 D HN 0.428 nan 8.370 nan 0.000 0.549 14 L N 2.665 123.955 121.223 0.113 0.000 3.122 14 L HA 0.268 4.610 4.340 0.003 0.000 0.274 14 L C 0.439 177.351 176.870 0.069 0.000 1.222 14 L CA -0.087 54.806 54.840 0.089 0.000 1.028 14 L CB 0.651 42.746 42.059 0.059 0.000 1.386 14 L HN 0.141 nan 8.230 nan 0.000 0.578 15 D N -1.522 118.916 120.400 0.063 0.000 2.349 15 D HA 0.095 4.737 4.640 0.003 0.000 0.214 15 D C 0.185 176.374 176.300 -0.185 0.000 1.063 15 D CA 0.365 54.328 54.000 -0.061 0.000 0.847 15 D CB 0.187 40.918 40.800 -0.114 0.000 0.933 15 D HN 0.284 nan 8.370 nan 0.000 0.513 16 H N -0.212 118.890 119.070 0.052 0.000 2.616 16 H HA 0.758 5.316 4.556 0.004 0.000 0.353 16 H C -0.532 174.823 175.328 0.046 0.000 1.170 16 H CA -0.885 55.197 56.048 0.056 0.000 1.212 16 H CB 1.802 31.596 29.762 0.053 0.000 1.653 16 H HN -0.083 nan 8.280 nan 0.000 0.537 17 A N 1.945 124.870 122.820 0.176 0.000 2.381 17 A HA 0.295 4.617 4.320 0.003 0.000 0.299 17 A C -0.884 176.745 177.584 0.074 0.000 1.049 17 A CA -0.770 51.324 52.037 0.096 0.000 0.715 17 A CB 1.408 20.445 19.000 0.062 0.000 1.222 17 A HN 0.690 nan 8.150 nan 0.000 0.428 18 Q N 1.682 121.497 119.800 0.026 0.000 2.314 18 Q HA 0.508 4.850 4.340 0.003 0.000 0.258 18 Q C -1.211 174.726 176.000 -0.106 0.000 0.954 18 Q CA 0.087 55.870 55.803 -0.034 0.000 0.890 18 Q CB 0.534 29.246 28.738 -0.043 0.000 1.210 18 Q HN 0.669 nan 8.270 nan 0.000 0.410 19 I N 3.726 124.146 120.570 -0.249 0.000 2.405 19 I HA 0.314 4.486 4.170 0.003 0.000 0.280 19 I C 0.476 176.248 176.117 -0.574 0.000 1.027 19 I CA -0.643 60.425 61.300 -0.387 0.000 1.161 19 I CB 1.509 39.265 38.000 -0.408 0.000 1.300 19 I HN 0.644 nan 8.210 nan 0.000 0.463 20 G N 6.044 114.652 108.800 -0.320 0.000 2.539 20 G HA2 0.558 4.520 3.960 0.003 0.000 0.258 20 G HA3 0.558 4.520 3.960 0.003 0.000 0.258 20 G C -0.796 173.969 174.900 -0.226 0.000 1.202 20 G CA -0.203 44.743 45.100 -0.256 0.000 0.851 20 G HN 0.367 nan 8.290 nan 0.000 0.556 21 L N 1.716 122.848 121.223 -0.152 0.000 2.529 21 L HA 0.341 4.683 4.340 0.003 0.000 0.258 21 L C 0.116 176.969 176.870 -0.028 0.000 1.032 21 L CA -0.413 54.386 54.840 -0.069 0.000 0.899 21 L CB 1.248 43.297 42.059 -0.016 0.000 1.174 21 L HN 0.663 nan 8.230 nan 0.000 0.458 22 I N -0.086 120.468 120.570 -0.026 0.000 2.566 22 I HA 0.827 4.999 4.170 0.003 0.000 0.303 22 I C 1.126 177.242 176.117 -0.002 0.000 0.983 22 I CA 0.327 61.620 61.300 -0.012 0.000 1.235 22 I CB 1.759 39.749 38.000 -0.017 0.000 1.386 22 I HN 0.651 nan 8.210 nan 0.000 0.494 23 G N 5.212 114.014 108.800 0.004 0.000 2.157 23 G HA2 -0.229 3.733 3.960 0.003 0.000 0.248 23 G HA3 -0.229 3.733 3.960 0.003 0.000 0.248 23 G C 0.032 174.939 174.900 0.013 0.000 0.979 23 G CA 0.226 45.330 45.100 0.007 0.000 0.650 23 G HN 1.075 nan 8.290 nan 0.000 0.529 24 I N -1.031 119.551 120.570 0.020 0.000 2.662 24 I HA 0.724 4.896 4.170 0.003 0.000 0.291 24 I C -1.868 174.264 176.117 0.025 0.000 1.046 24 I CA -2.710 58.606 61.300 0.027 0.000 1.361 24 I CB 1.210 39.235 38.000 0.040 0.000 1.429 24 I HN -0.063 nan 8.210 nan 0.000 0.558 25 P HA 0.124 nan 4.420 nan 0.000 0.277 25 P C -1.134 176.181 177.300 0.025 0.000 1.240 25 P CA -0.105 63.008 63.100 0.022 0.000 0.798 25 P CB 0.728 32.439 31.700 0.019 0.000 0.979 26 D N 1.748 122.161 120.400 0.021 0.000 2.517 26 D HA 0.211 4.853 4.640 0.003 0.000 0.220 26 D C -0.559 175.753 176.300 0.020 0.000 1.158 26 D CA 0.515 54.528 54.000 0.022 0.000 0.992 26 D CB -0.361 40.450 40.800 0.018 0.000 1.058 26 D HN 0.109 nan 8.370 nan 0.000 0.516 27 Q N 2.075 121.888 119.800 0.022 0.000 2.345 27 Q HA 0.435 4.777 4.340 0.003 0.000 0.275 27 Q C -2.489 173.523 176.000 0.020 0.000 1.063 27 Q CA -1.988 53.827 55.803 0.019 0.000 0.819 27 Q CB 1.900 30.649 28.738 0.018 0.000 1.356 27 Q HN 0.122 nan 8.270 nan 0.000 0.418 28 P HA 0.004 nan 4.420 nan 0.000 0.262 28 P C 0.286 177.596 177.300 0.016 0.000 1.151 28 P CA 1.781 64.888 63.100 0.012 0.000 0.757 28 P CB 0.263 31.968 31.700 0.008 0.000 0.754 29 G N 2.461 111.270 108.800 0.016 0.000 2.198 29 G HA2 -0.301 3.661 3.960 0.003 0.000 0.260 29 G HA3 -0.301 3.661 3.960 0.003 0.000 0.260 29 G C 0.765 175.687 174.900 0.036 0.000 1.025 29 G CA 0.196 45.309 45.100 0.020 0.000 0.769 29 G HN 0.533 nan 8.290 nan 0.000 0.507 30 I N -0.146 120.451 120.570 0.046 0.000 2.585 30 I HA 0.112 4.283 4.170 0.003 0.000 0.254 30 I C 2.911 179.086 176.117 0.097 0.000 1.129 30 I CA 1.228 62.566 61.300 0.063 0.000 1.455 30 I CB -0.196 37.838 38.000 0.057 0.000 1.111 30 I HN 0.311 nan 8.210 nan 0.000 0.433 31 A N 0.839 123.727 122.820 0.114 0.000 1.908 31 A HA -0.214 4.108 4.320 0.003 0.000 0.218 31 A C 2.505 180.234 177.584 0.242 0.000 1.181 31 A CA 1.873 54.032 52.037 0.204 0.000 0.627 31 A CB -0.869 18.214 19.000 0.138 0.000 0.818 31 A HN 0.423 nan 8.150 nan 0.000 0.445 32 A N 0.091 122.977 122.820 0.109 0.000 1.873 32 A HA -0.250 4.072 4.320 0.003 0.000 0.218 32 A C 2.120 179.767 177.584 0.105 0.000 1.193 32 A CA 2.052 54.139 52.037 0.083 0.000 0.629 32 A CB -0.577 18.441 19.000 0.030 0.000 0.826 32 A HN 0.563 nan 8.150 nan 0.000 0.447 33 K N -0.589 119.858 120.400 0.079 0.000 2.103 33 K HA -0.084 4.238 4.320 0.003 0.000 0.207 33 K C 1.905 178.537 176.600 0.053 0.000 1.048 33 K CA 1.417 57.739 56.287 0.058 0.000 0.930 33 K CB -0.442 32.085 32.500 0.046 0.000 0.716 33 K HN 0.337 nan 8.250 nan 0.000 0.444 34 V N 0.728 120.681 119.914 0.065 0.000 2.295 34 V HA -0.223 3.899 4.120 0.003 0.000 0.246 34 V C 1.967 177.979 176.094 -0.137 0.000 1.049 34 V CA 1.761 64.047 62.300 -0.023 0.000 1.024 34 V CB -0.487 31.322 31.823 -0.024 0.000 0.648 34 V HN 0.160 nan 8.190 nan 0.000 0.447 35 F N -0.171 119.707 119.950 -0.120 0.000 2.325 35 F HA -0.092 4.436 4.527 0.002 0.000 0.299 35 F C 2.557 178.304 175.800 -0.088 0.000 1.090 35 F CA 1.566 59.481 58.000 -0.142 0.000 1.392 35 F CB -0.329 38.591 39.000 -0.132 0.000 1.053 35 F HN 0.115 nan 8.300 nan 0.000 0.521 36 Q N 0.342 120.207 119.800 0.109 0.000 2.084 36 Q HA -0.189 4.153 4.340 0.003 0.000 0.202 36 Q C 2.406 178.418 176.000 0.019 0.000 0.978 36 Q CA 1.509 57.344 55.803 0.054 0.000 0.844 36 Q CB -0.231 28.532 28.738 0.042 0.000 0.898 36 Q HN 0.371 nan 8.270 nan 0.000 0.426 37 A N 0.566 123.387 122.820 0.001 0.000 1.940 37 A HA -0.162 4.160 4.320 0.003 0.000 0.219 37 A C 1.926 179.491 177.584 -0.032 0.000 1.176 37 A CA 1.216 53.245 52.037 -0.013 0.000 0.631 37 A CB -0.590 18.401 19.000 -0.014 0.000 0.814 37 A HN 0.450 nan 8.150 nan 0.000 0.446 38 L N -1.341 119.834 121.223 -0.079 0.000 2.478 38 L HA -0.002 4.340 4.340 0.003 0.000 0.223 38 L C 2.731 179.574 176.870 -0.045 0.000 1.140 38 L CA 0.586 55.367 54.840 -0.099 0.000 0.842 38 L CB -0.246 41.664 42.059 -0.249 0.000 0.953 38 L HN 0.425 nan 8.230 nan 0.000 0.452 39 A N -0.132 122.680 122.820 -0.014 0.000 1.911 39 A HA -0.062 4.259 4.320 0.003 0.000 0.212 39 A C 2.098 179.684 177.584 0.003 0.000 1.189 39 A CA 0.483 52.520 52.037 0.002 0.000 0.639 39 A CB -0.127 18.885 19.000 0.020 0.000 0.839 39 A HN 0.337 nan 8.150 nan 0.000 0.449 40 E N -0.242 119.962 120.200 0.007 0.000 2.265 40 E HA -0.137 4.215 4.350 0.003 0.000 0.196 40 E C 1.635 178.245 176.600 0.016 0.000 0.996 40 E CA 0.673 57.080 56.400 0.011 0.000 0.832 40 E CB -0.010 29.697 29.700 0.012 0.000 0.756 40 E HN 0.302 nan 8.360 nan 0.000 0.491 41 R N -0.631 119.880 120.500 0.018 0.000 2.290 41 R HA 0.099 4.441 4.340 0.003 0.000 0.197 41 R C 1.041 177.361 176.300 0.034 0.000 0.913 41 R CA 0.699 56.821 56.100 0.037 0.000 1.040 41 R CB 0.427 30.758 30.300 0.051 0.000 0.992 41 R HN 0.214 nan 8.270 nan 0.000 0.500 42 G N 2.380 111.182 108.800 0.002 0.000 2.272 42 G HA2 -0.252 3.710 3.960 0.003 0.000 0.280 42 G HA3 -0.252 3.710 3.960 0.003 0.000 0.280 42 G C -0.008 174.839 174.900 -0.089 0.000 1.067 42 G CA 0.135 45.218 45.100 -0.029 0.000 0.902 42 G HN 0.259 nan 8.290 nan 0.000 0.500 43 I N 0.044 120.566 120.570 -0.080 0.000 2.437 43 I HA 0.678 4.850 4.170 0.003 0.000 0.298 43 I C 0.611 176.653 176.117 -0.124 0.000 0.984 43 I CA -0.723 60.493 61.300 -0.140 0.000 1.214 43 I CB 2.091 40.071 38.000 -0.034 0.000 1.365 43 I HN 0.299 nan 8.210 nan 0.000 0.469 44 A N 5.461 128.194 122.820 -0.146 0.000 2.291 44 A HA 0.587 4.909 4.320 0.003 0.000 0.311 44 A C -0.643 176.934 177.584 -0.012 0.000 1.224 44 A CA -0.584 51.409 52.037 -0.073 0.000 0.821 44 A CB 1.283 20.232 19.000 -0.086 0.000 1.172 44 A HN 0.575 nan 8.150 nan 0.000 0.494 45 V N 3.602 123.520 119.914 0.007 0.000 2.465 45 V HA 0.399 4.521 4.120 0.003 0.000 0.279 45 V C 0.570 176.719 176.094 0.091 0.000 1.045 45 V CA 0.291 62.620 62.300 0.048 0.000 0.938 45 V CB 1.204 32.991 31.823 -0.059 0.000 0.986 45 V HN 0.987 nan 8.190 nan 0.000 0.467 46 D N 5.518 125.972 120.400 0.089 0.000 2.463 46 D HA 0.111 4.753 4.640 0.003 0.000 0.237 46 D C 0.431 176.752 176.300 0.036 0.000 1.013 46 D CA 0.435 54.462 54.000 0.046 0.000 0.910 46 D CB 0.378 41.179 40.800 0.002 0.000 1.080 46 D HN 0.529 nan 8.370 nan 0.000 0.498 47 M N 0.623 120.251 119.600 0.047 0.000 2.259 47 M HA 0.428 4.910 4.480 0.003 0.000 0.304 47 M C -1.617 174.760 176.300 0.129 0.000 1.019 47 M CA -1.011 54.323 55.300 0.056 0.000 0.922 47 M CB 3.088 35.689 32.600 0.002 0.000 1.600 47 M HN -0.032 nan 8.290 nan 0.000 0.433 48 I N 5.824 126.478 120.570 0.140 0.000 2.582 48 I HA 0.724 4.896 4.170 0.003 0.000 0.292 48 I C -1.386 174.814 176.117 0.140 0.000 1.066 48 I CA -0.629 60.796 61.300 0.209 0.000 1.053 48 I CB 1.578 39.745 38.000 0.279 0.000 1.241 48 I HN 0.702 nan 8.210 nan 0.000 0.421 49 I N 3.538 124.190 120.570 0.137 0.000 3.074 49 I HA 0.749 4.921 4.170 0.003 0.000 0.310 49 I C -1.308 174.863 176.117 0.089 0.000 1.153 49 I CA -0.678 60.672 61.300 0.082 0.000 0.993 49 I CB 2.325 40.347 38.000 0.036 0.000 1.237 49 I HN 0.637 nan 8.210 nan 0.000 0.443 50 Q N 0.986 120.822 119.800 0.060 0.000 2.553 50 Q HA 0.594 4.936 4.340 0.003 0.000 0.293 50 Q C -0.444 175.574 176.000 0.031 0.000 1.038 50 Q CA -0.924 54.913 55.803 0.056 0.000 0.777 50 Q CB 2.282 31.059 28.738 0.064 0.000 1.487 50 Q HN 0.968 nan 8.270 nan 0.000 0.426 51 G N -0.026 108.790 108.800 0.027 0.000 2.569 51 G HA2 0.412 4.374 3.960 0.003 0.000 0.249 51 G HA3 0.412 4.374 3.960 0.003 0.000 0.249 51 G C -0.218 174.691 174.900 0.016 0.000 1.216 51 G CA -0.297 44.813 45.100 0.016 0.000 0.845 51 G HN 0.278 nan 8.290 nan 0.000 0.568 58 S N -1.512 114.192 115.700 0.007 0.000 3.160 58 S HA 0.327 4.799 4.470 0.003 0.000 0.634 58 S C 1.510 176.115 174.600 0.010 0.000 2.861 58 S CA 2.363 60.568 58.200 0.008 0.000 3.097 58 S CB -1.630 61.574 63.200 0.007 0.000 0.331 58 S HN 2.427 nan 8.310 nan 0.000 1.767 59 R N -0.188 120.318 120.500 0.010 0.000 4.020 59 R HA 0.164 4.506 4.340 0.003 0.000 0.101 59 R C 0.258 176.566 176.300 0.013 0.000 0.577 59 R CA 2.707 58.814 56.100 0.012 0.000 0.768 59 R CB -1.995 28.311 30.300 0.009 0.000 1.441 59 R HN 2.222 nan 8.270 nan 0.000 0.222 60 Q N 1.206 121.016 119.800 0.018 0.000 2.169 60 Q HA 0.648 4.990 4.340 0.003 0.000 0.234 60 Q C -0.493 175.520 176.000 0.023 0.000 0.980 60 Q CA 0.166 55.982 55.803 0.021 0.000 0.941 60 Q CB 1.269 30.023 28.738 0.027 0.000 1.199 60 Q HN 0.924 nan 8.270 nan 0.000 0.496 61 Q N 0.669 120.484 119.800 0.025 0.000 2.309 61 Q HA 0.565 4.907 4.340 0.003 0.000 0.273 61 Q C -1.296 174.724 176.000 0.034 0.000 1.040 61 Q CA -0.625 55.191 55.803 0.022 0.000 0.834 61 Q CB 1.782 30.522 28.738 0.003 0.000 1.345 61 Q HN 0.728 nan 8.270 nan 0.000 0.414 62 M N 0.169 119.797 119.600 0.046 0.000 2.572 62 M HA 1.002 5.484 4.480 0.003 0.000 0.299 62 M C -1.566 174.737 176.300 0.005 0.000 1.205 62 M CA -1.028 54.320 55.300 0.079 0.000 0.876 62 M CB 2.566 35.273 32.600 0.179 0.000 1.728 62 M HN 0.734 nan 8.290 nan 0.000 0.458 63 A N 2.748 125.569 122.820 0.002 0.000 2.422 63 A HA 0.926 5.248 4.320 0.003 0.000 0.302 63 A C -1.420 176.137 177.584 -0.044 0.000 1.041 63 A CA -0.631 51.298 52.037 -0.180 0.000 0.708 63 A CB 1.006 19.929 19.000 -0.129 0.000 1.257 63 A HN 0.938 nan 8.150 nan 0.000 0.414 64 F N -0.340 119.605 119.950 -0.008 0.000 2.675 64 F HA 0.898 5.426 4.527 0.002 0.000 0.324 64 F C 0.227 176.027 175.800 -0.000 0.000 1.106 64 F CA -0.581 57.416 58.000 -0.005 0.000 0.970 64 F CB 1.395 40.372 39.000 -0.038 0.000 1.385 64 F HN 0.573 nan 8.300 nan 0.000 0.489 65 T N -0.840 113.869 114.554 0.258 0.000 2.932 65 T HA 0.814 5.166 4.350 0.003 0.000 0.289 65 T C -1.331 173.530 174.700 0.267 0.000 1.039 65 T CA -0.887 61.325 62.100 0.186 0.000 1.024 65 T CB 1.770 70.692 68.868 0.089 0.000 1.090 65 T HN 1.177 nan 8.240 nan 0.000 0.496 66 V N 0.743 120.829 119.914 0.286 0.000 3.077 66 V HA 0.451 4.573 4.120 0.003 0.000 0.299 66 V C -1.151 175.068 176.094 0.209 0.000 1.276 66 V CA -1.215 61.244 62.300 0.265 0.000 0.993 66 V CB 2.329 34.273 31.823 0.203 0.000 1.076 66 V HN 1.081 nan 8.190 nan 0.000 0.434 67 K N 3.604 124.055 120.400 0.086 0.000 2.511 67 K HA 0.055 4.377 4.320 0.003 0.000 0.280 67 K C 0.990 177.628 176.600 0.064 0.000 1.008 67 K CA 0.208 56.453 56.287 -0.070 0.000 1.050 67 K CB 0.475 32.991 32.500 0.026 0.000 0.889 67 K HN 0.554 nan 8.250 nan 0.000 0.484 68 K N 1.971 122.370 120.400 -0.002 0.000 2.059 68 K HA -0.242 4.080 4.320 0.003 0.000 0.212 68 K C 1.200 177.809 176.600 0.016 0.000 1.050 68 K CA 1.985 58.283 56.287 0.019 0.000 0.927 68 K CB -0.011 32.487 32.500 -0.003 0.000 0.714 68 K HN 0.529 nan 8.250 nan 0.000 0.447 69 D N -0.025 120.371 120.400 -0.006 0.000 2.117 69 D HA -0.137 4.505 4.640 0.003 0.000 0.197 69 D C 1.446 177.634 176.300 -0.186 0.000 0.987 69 D CA 1.202 55.124 54.000 -0.129 0.000 0.829 69 D CB -0.197 40.464 40.800 -0.232 0.000 0.961 69 D HN 0.157 nan 8.370 nan 0.000 0.460 70 F N 0.508 120.449 119.950 -0.015 0.000 2.811 70 F HA 0.222 4.751 4.527 0.003 0.000 0.301 70 F C 2.110 177.915 175.800 0.009 0.000 1.151 70 F CA -0.088 57.910 58.000 -0.003 0.000 1.412 70 F CB -0.179 38.820 39.000 -0.002 0.000 1.113 70 F HN -0.106 nan 8.300 nan 0.000 0.579 71 A N -0.303 122.594 122.820 0.129 0.000 1.898 71 A HA -0.218 4.104 4.320 0.003 0.000 0.216 71 A C 2.139 179.762 177.584 0.065 0.000 1.181 71 A CA 1.463 53.558 52.037 0.097 0.000 0.620 71 A CB -0.505 18.534 19.000 0.065 0.000 0.819 71 A HN 0.308 nan 8.150 nan 0.000 0.442 72 Q N -0.339 119.479 119.800 0.031 0.000 2.079 72 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 72 Q C 1.990 178.006 176.000 0.026 0.000 0.974 72 Q CA 1.846 57.659 55.803 0.016 0.000 0.840 72 Q CB -0.247 28.486 28.738 -0.008 0.000 0.898 72 Q HN 0.760 nan 8.270 nan 0.000 0.430 73 E N -0.974 119.247 120.200 0.034 0.000 2.110 73 E HA -0.207 4.145 4.350 0.003 0.000 0.193 73 E C 1.673 178.311 176.600 0.063 0.000 0.988 73 E CA 0.885 57.313 56.400 0.047 0.000 0.804 73 E CB -0.081 29.658 29.700 0.064 0.000 0.745 73 E HN 0.427 nan 8.360 nan 0.000 0.458 74 A N 0.996 123.867 122.820 0.086 0.000 1.877 74 A HA -0.183 4.139 4.320 0.003 0.000 0.216 74 A C 2.102 179.733 177.584 0.078 0.000 1.186 74 A CA 1.127 53.217 52.037 0.089 0.000 0.620 74 A CB -0.630 18.445 19.000 0.125 0.000 0.822 74 A HN 0.324 nan 8.150 nan 0.000 0.443 75 L N 0.043 121.304 121.223 0.063 0.000 2.017 75 L HA -0.162 4.180 4.340 0.003 0.000 0.208 75 L C 2.344 179.234 176.870 0.033 0.000 1.073 75 L CA 2.611 57.477 54.840 0.042 0.000 0.745 75 L CB -0.702 41.371 42.059 0.024 0.000 0.894 75 L HN 0.619 nan 8.230 nan 0.000 0.432 76 E N -0.917 119.301 120.200 0.029 0.000 2.085 76 E HA -0.245 4.107 4.350 0.003 0.000 0.194 76 E C 2.061 178.677 176.600 0.026 0.000 0.994 76 E CA 1.143 57.556 56.400 0.023 0.000 0.801 76 E CB -0.141 29.571 29.700 0.019 0.000 0.743 76 E HN 0.590 nan 8.360 nan 0.000 0.453 77 A N 0.591 123.431 122.820 0.032 0.000 1.969 77 A HA -0.103 4.219 4.320 0.003 0.000 0.218 77 A C 2.069 179.669 177.584 0.025 0.000 1.169 77 A CA 0.887 52.941 52.037 0.027 0.000 0.635 77 A CB -0.349 18.667 19.000 0.027 0.000 0.810 77 A HN 0.287 nan 8.150 nan 0.000 0.445 78 L N -0.817 120.427 121.223 0.036 0.000 2.446 78 L HA -0.047 4.295 4.340 0.003 0.000 0.219 78 L C 2.422 179.312 176.870 0.034 0.000 1.116 78 L CA 0.931 55.796 54.840 0.041 0.000 0.844 78 L CB -0.361 41.743 42.059 0.075 0.000 0.970 78 L HN 0.614 nan 8.230 nan 0.000 0.457 79 E N 1.754 121.971 120.200 0.027 0.000 2.097 79 E HA -0.232 4.120 4.350 0.003 0.000 0.196 79 E C -0.609 176.002 176.600 0.018 0.000 1.000 79 E CA 1.676 58.088 56.400 0.020 0.000 0.804 79 E CB -0.714 28.996 29.700 0.016 0.000 0.740 79 E HN 0.326 nan 8.360 nan 0.000 0.454 80 P HA -0.087 nan 4.420 nan 0.000 0.219 80 P C 1.729 179.040 177.300 0.018 0.000 1.150 80 P CA 0.884 63.994 63.100 0.016 0.000 0.814 80 P CB -0.012 31.697 31.700 0.015 0.000 0.787 81 V N -0.066 119.861 119.914 0.022 0.000 2.323 81 V HA -0.180 3.942 4.120 0.003 0.000 0.244 81 V C 2.668 178.778 176.094 0.027 0.000 1.041 81 V CA 1.235 63.550 62.300 0.025 0.000 1.025 81 V CB -1.299 30.542 31.823 0.029 0.000 0.656 81 V HN -0.018 nan 8.190 nan 0.000 0.451 82 L N 0.613 121.853 121.223 0.028 0.000 2.079 82 L HA -0.154 4.188 4.340 0.003 0.000 0.210 82 L C 2.540 179.421 176.870 0.019 0.000 1.081 82 L CA 2.177 57.033 54.840 0.026 0.000 0.752 82 L CB -0.923 41.151 42.059 0.024 0.000 0.896 82 L HN 0.286 nan 8.230 nan 0.000 0.433 83 A N -1.155 121.675 122.820 0.017 0.000 1.883 83 A HA -0.279 4.043 4.320 0.003 0.000 0.217 83 A C 2.336 179.928 177.584 0.014 0.000 1.186 83 A CA 1.973 54.018 52.037 0.013 0.000 0.624 83 A CB -0.608 18.399 19.000 0.012 0.000 0.822 83 A HN 0.548 nan 8.150 nan 0.000 0.444 84 E N -0.123 120.087 120.200 0.015 0.000 2.015 84 E HA -0.174 4.178 4.350 0.003 0.000 0.191 84 E C 1.834 178.444 176.600 0.016 0.000 0.991 84 E CA 1.703 58.112 56.400 0.015 0.000 0.802 84 E CB -0.238 29.471 29.700 0.016 0.000 0.759 84 E HN 0.665 nan 8.360 nan 0.000 0.447 85 I N -1.302 119.280 120.570 0.020 0.000 2.617 85 I HA 0.260 4.432 4.170 0.003 0.000 0.256 85 I C 0.925 177.053 176.117 0.019 0.000 1.167 85 I CA 0.793 62.106 61.300 0.022 0.000 1.469 85 I CB -0.455 37.562 38.000 0.028 0.000 1.098 85 I HN 0.136 nan 8.210 nan 0.000 0.436 86 G N -0.346 108.464 108.800 0.018 0.000 3.307 86 G HA2 0.471 4.433 3.960 0.003 0.000 0.686 86 G HA3 0.471 4.433 3.960 0.003 0.000 0.686 86 G C -0.207 174.702 174.900 0.016 0.000 0.983 86 G CA -0.337 44.772 45.100 0.015 0.000 0.804 86 G HN 1.515 nan 8.290 nan 0.000 0.531 87 G N 0.586 109.393 108.800 0.013 0.000 2.350 87 G HA2 0.611 4.573 3.960 0.003 0.000 0.305 87 G HA3 0.611 4.573 3.960 0.003 0.000 0.305 87 G C -1.266 173.637 174.900 0.007 0.000 1.479 87 G CA -0.029 45.078 45.100 0.011 0.000 0.949 87 G HN 0.928 nan 8.290 nan 0.000 0.651 88 E N -0.657 119.544 120.200 0.000 0.000 2.238 88 E HA 0.760 5.112 4.350 0.003 0.000 0.267 88 E C 0.297 176.887 176.600 -0.017 0.000 0.887 88 E CA 0.040 56.436 56.400 -0.006 0.000 0.769 88 E CB 1.998 31.693 29.700 -0.008 0.000 1.187 88 E HN 1.006 nan 8.360 nan 0.000 0.416 89 A N 3.101 125.909 122.820 -0.020 0.000 2.282 89 A HA 0.731 5.053 4.320 0.003 0.000 0.319 89 A C -0.853 176.703 177.584 -0.047 0.000 1.121 89 A CA -0.455 51.558 52.037 -0.040 0.000 0.836 89 A CB 0.561 19.542 19.000 -0.030 0.000 1.146 89 A HN 0.477 nan 8.150 nan 0.000 0.494 90 I N 1.606 122.132 120.570 -0.073 0.000 2.582 90 I HA 0.336 4.508 4.170 0.003 0.000 0.292 90 I C -0.898 175.171 176.117 -0.080 0.000 1.066 90 I CA -0.510 60.750 61.300 -0.066 0.000 1.053 90 I CB 1.554 39.514 38.000 -0.066 0.000 1.241 90 I HN 0.527 nan 8.210 nan 0.000 0.421 91 L N 6.739 127.930 121.223 -0.053 0.000 2.316 91 L HA 0.504 4.846 4.340 0.003 0.000 0.280 91 L C -0.600 176.252 176.870 -0.030 0.000 1.006 91 L CA -0.385 54.428 54.840 -0.045 0.000 0.836 91 L CB 1.092 43.136 42.059 -0.026 0.000 1.221 91 L HN 0.717 nan 8.230 nan 0.000 0.418 92 R N 7.004 127.486 120.500 -0.031 0.000 2.402 92 R HA 0.357 4.699 4.340 0.003 0.000 0.290 92 R C -1.781 174.521 176.300 0.003 0.000 1.321 92 R CA -1.364 54.727 56.100 -0.015 0.000 1.283 92 R CB 1.204 31.491 30.300 -0.022 0.000 1.111 92 R HN 0.428 nan 8.270 nan 0.000 0.578 93 P HA -0.126 nan 4.420 nan 0.000 0.223 93 P C 0.025 177.342 177.300 0.029 0.000 1.151 93 P CA 0.847 63.960 63.100 0.022 0.000 0.787 93 P CB 0.153 31.862 31.700 0.015 0.000 0.788 94 D N 1.185 121.599 120.400 0.024 0.000 2.671 94 D HA 0.124 4.766 4.640 0.003 0.000 0.228 94 D C -0.277 176.049 176.300 0.043 0.000 1.102 94 D CA -0.291 53.728 54.000 0.031 0.000 1.044 94 D CB -0.683 40.130 40.800 0.023 0.000 1.113 94 D HN 0.114 nan 8.370 nan 0.000 0.480 95 I N -0.879 119.722 120.570 0.052 0.000 2.619 95 I HA 0.660 4.832 4.170 0.003 0.000 0.292 95 I C -1.595 174.566 176.117 0.073 0.000 1.100 95 I CA -0.984 60.351 61.300 0.059 0.000 1.043 95 I CB 2.085 40.111 38.000 0.044 0.000 1.239 95 I HN -0.007 nan 8.210 nan 0.000 0.420 96 A N 5.485 128.350 122.820 0.075 0.000 2.337 96 A HA 0.715 5.037 4.320 0.003 0.000 0.329 96 A C -0.732 176.892 177.584 0.067 0.000 1.146 96 A CA -0.815 51.270 52.037 0.080 0.000 0.800 96 A CB 1.136 20.187 19.000 0.084 0.000 1.220 96 A HN 0.806 nan 8.150 nan 0.000 0.472 97 K N 2.364 122.803 120.400 0.065 0.000 2.240 97 K HA 0.545 4.867 4.320 0.003 0.000 0.271 97 K C -1.459 175.173 176.600 0.054 0.000 1.018 97 K CA -0.278 56.032 56.287 0.039 0.000 0.874 97 K CB 1.046 33.544 32.500 -0.003 0.000 1.098 97 K HN 0.435 nan 8.250 nan 0.000 0.458 98 V N 3.437 123.386 119.914 0.057 0.000 2.370 98 V HA 0.281 4.403 4.120 0.003 0.000 0.283 98 V C -0.622 175.513 176.094 0.068 0.000 1.023 98 V CA -0.631 61.712 62.300 0.073 0.000 0.857 98 V CB 1.467 33.346 31.823 0.093 0.000 0.985 98 V HN 0.775 nan 8.190 nan 0.000 0.443 99 S N 5.859 121.591 115.700 0.053 0.000 2.502 99 S HA 0.751 5.223 4.470 0.003 0.000 0.304 99 S C -0.334 174.272 174.600 0.008 0.000 1.097 99 S CA -0.579 57.641 58.200 0.033 0.000 1.045 99 S CB 1.707 64.918 63.200 0.018 0.000 1.019 99 S HN 0.689 nan 8.310 nan 0.000 0.481 100 I N -0.142 120.414 120.570 -0.024 0.000 2.707 100 I HA 0.900 5.072 4.170 0.003 0.000 0.309 100 I C -0.821 175.226 176.117 -0.117 0.000 1.001 100 I CA -1.025 60.209 61.300 -0.110 0.000 1.129 100 I CB 1.283 39.151 38.000 -0.221 0.000 1.308 100 I HN 0.280 nan 8.210 nan 0.000 0.466 101 V N 2.407 122.230 119.914 -0.152 0.000 3.040 101 V HA 1.000 5.122 4.120 0.003 0.000 0.312 101 V C 0.409 176.417 176.094 -0.144 0.000 1.115 101 V CA 0.224 62.455 62.300 -0.115 0.000 0.998 101 V CB 1.429 33.208 31.823 -0.074 0.000 1.042 101 V HN 1.285 nan 8.190 nan 0.000 0.433 102 G N 0.818 109.556 108.800 -0.105 0.000 2.441 102 G HA2 0.400 4.362 3.960 0.003 0.000 0.222 102 G HA3 0.400 4.362 3.960 0.003 0.000 0.222 102 G C -1.880 172.978 174.900 -0.070 0.000 1.254 102 G CA 0.283 45.324 45.100 -0.100 0.000 0.959 102 G HN 1.161 nan 8.290 nan 0.000 0.474 103 V N 0.146 120.021 119.914 -0.064 0.000 2.777 103 V HA 0.670 4.792 4.120 0.003 0.000 0.306 103 V C 0.643 176.712 176.094 -0.040 0.000 1.112 103 V CA 1.220 63.494 62.300 -0.045 0.000 0.917 103 V CB 1.204 33.006 31.823 -0.035 0.000 1.018 103 V HN 2.890 nan 8.190 nan 0.000 0.426 104 G N 5.368 114.148 108.800 -0.032 0.000 2.326 104 G HA2 -0.188 3.774 3.960 0.003 0.000 0.286 104 G HA3 -0.188 3.774 3.960 0.003 0.000 0.286 104 G C 0.196 175.078 174.900 -0.030 0.000 1.096 104 G CA 0.585 45.670 45.100 -0.026 0.000 1.003 104 G HN 0.841 nan 8.290 nan 0.000 0.503 105 L N -0.682 120.521 121.223 -0.034 0.000 2.269 105 L HA 0.219 4.561 4.340 0.003 0.000 0.200 105 L C 3.101 179.954 176.870 -0.028 0.000 1.069 105 L CA 1.177 55.992 54.840 -0.041 0.000 0.804 105 L CB -0.848 41.176 42.059 -0.058 0.000 0.987 105 L HN 0.421 nan 8.230 nan 0.000 0.468 106 A N 0.671 123.481 122.820 -0.016 0.000 1.908 106 A HA -0.223 4.099 4.320 0.003 0.000 0.218 106 A C 2.368 179.948 177.584 -0.007 0.000 1.181 106 A CA 2.253 54.287 52.037 -0.005 0.000 0.627 106 A CB -0.652 18.350 19.000 0.003 0.000 0.818 106 A HN 0.511 nan 8.150 nan 0.000 0.445 107 S N -1.572 114.122 115.700 -0.009 0.000 2.593 107 S HA 0.092 4.564 4.470 0.003 0.000 0.217 107 S C 0.347 174.942 174.600 -0.009 0.000 0.966 107 S CA 0.569 58.765 58.200 -0.007 0.000 0.914 107 S CB -0.390 62.806 63.200 -0.007 0.000 0.776 107 S HN 0.303 nan 8.310 nan 0.000 0.523 108 T N 4.234 118.781 114.554 -0.012 0.000 3.145 108 T HA 0.376 4.728 4.350 0.003 0.000 0.362 108 T C -2.307 172.384 174.700 -0.015 0.000 1.340 108 T CA -1.393 60.702 62.100 -0.010 0.000 1.069 108 T CB 1.209 70.074 68.868 -0.005 0.000 1.129 108 T HN 0.093 nan 8.240 nan 0.000 0.585 109 P HA -0.068 nan 4.420 nan 0.000 0.223 109 P C 1.490 178.767 177.300 -0.039 0.000 1.144 109 P CA 0.685 63.772 63.100 -0.023 0.000 0.783 109 P CB 0.307 32.001 31.700 -0.011 0.000 0.771 110 E N -0.781 119.403 120.200 -0.028 0.000 2.358 110 E HA -0.039 4.313 4.350 0.003 0.000 0.195 110 E C 1.914 178.494 176.600 -0.033 0.000 1.010 110 E CA 0.406 56.785 56.400 -0.035 0.000 0.856 110 E CB -0.511 29.177 29.700 -0.021 0.000 0.795 110 E HN 0.089 nan 8.360 nan 0.000 0.504 111 V N 2.114 122.027 119.914 -0.002 0.000 2.244 111 V HA -0.166 3.956 4.120 0.003 0.000 0.244 111 V C -0.784 175.293 176.094 -0.029 0.000 1.042 111 V CA 2.146 64.490 62.300 0.074 0.000 1.006 111 V CB -1.347 30.507 31.823 0.052 0.000 0.641 111 V HN 0.213 nan 8.190 nan 0.000 0.446 112 P HA -0.069 nan 4.420 nan 0.000 0.223 112 P C 1.427 178.174 177.300 -0.922 0.000 1.151 112 P CA 1.760 64.511 63.100 -0.582 0.000 0.787 112 P CB 0.001 31.402 31.700 -0.498 0.000 0.788 113 A N 0.815 123.374 122.820 -0.436 0.000 1.898 113 A HA -0.146 4.176 4.320 0.003 0.000 0.216 113 A C 2.329 179.794 177.584 -0.199 0.000 1.181 113 A CA 1.470 53.346 52.037 -0.267 0.000 0.620 113 A CB -1.011 17.920 19.000 -0.115 0.000 0.819 113 A HN 0.091 nan 8.150 nan 0.000 0.442 114 K N -1.198 119.087 120.400 -0.191 0.000 2.097 114 K HA -0.045 4.277 4.320 0.003 0.000 0.205 114 K C 2.148 178.647 176.600 -0.169 0.000 1.050 114 K CA 1.359 57.522 56.287 -0.207 0.000 0.938 114 K CB -0.206 32.083 32.500 -0.352 0.000 0.718 114 K HN 0.596 nan 8.250 nan 0.000 0.442 115 M N 0.109 119.637 119.600 -0.120 0.000 2.086 115 M HA -0.167 4.315 4.480 0.003 0.000 0.261 115 M C 1.441 177.833 176.300 0.153 0.000 1.067 115 M CA 1.727 57.055 55.300 0.046 0.000 1.116 115 M CB -0.032 32.608 32.600 0.068 0.000 1.348 115 M HN 0.004 nan 8.290 nan 0.000 0.407 116 F N 0.624 120.594 119.950 0.034 0.000 2.186 116 F HA -0.158 4.370 4.527 0.001 0.000 0.299 116 F C 2.584 178.378 175.800 -0.010 0.000 1.090 116 F CA 1.239 59.244 58.000 0.009 0.000 1.307 116 F CB -1.787 37.216 39.000 0.005 0.000 1.019 116 F HN 0.288 nan 8.300 nan 0.000 0.489 117 Q N 0.924 120.809 119.800 0.140 0.000 2.226 117 Q HA -0.081 4.261 4.340 0.003 0.000 0.204 117 Q C 1.942 177.957 176.000 0.026 0.000 0.975 117 Q CA 1.724 57.559 55.803 0.052 0.000 0.866 117 Q CB -0.397 28.339 28.738 -0.004 0.000 0.915 117 Q HN 0.318 nan 8.270 nan 0.000 0.440 118 A N -1.005 121.832 122.820 0.028 0.000 1.887 118 A HA 0.045 4.367 4.320 0.003 0.000 0.212 118 A C 2.193 179.809 177.584 0.052 0.000 1.198 118 A CA 0.910 52.960 52.037 0.022 0.000 0.628 118 A CB -0.587 18.416 19.000 0.005 0.000 0.847 118 A HN 0.211 nan 8.150 nan 0.000 0.449 119 V N 0.360 120.325 119.914 0.085 0.000 2.392 119 V HA -0.286 3.836 4.120 0.003 0.000 0.249 119 V C 2.986 179.084 176.094 0.006 0.000 1.059 119 V CA 2.073 64.412 62.300 0.065 0.000 1.051 119 V CB -1.100 30.782 31.823 0.097 0.000 0.658 119 V HN 0.589 nan 8.190 nan 0.000 0.455 120 A N 0.478 123.309 122.820 0.018 0.000 2.014 120 A HA -0.133 4.189 4.320 0.003 0.000 0.218 120 A C 2.449 180.023 177.584 -0.018 0.000 1.163 120 A CA 1.652 53.677 52.037 -0.019 0.000 0.652 120 A CB -0.564 18.440 19.000 0.008 0.000 0.808 120 A HN 0.683 nan 8.150 nan 0.000 0.449 121 S N -0.032 115.672 115.700 0.006 0.000 2.447 121 S HA -0.146 4.326 4.470 0.003 0.000 0.233 121 S C 1.752 176.367 174.600 0.026 0.000 1.006 121 S CA 1.695 59.903 58.200 0.013 0.000 0.957 121 S CB -1.172 62.037 63.200 0.014 0.000 0.773 121 S HN 0.786 nan 8.310 nan 0.000 0.507 122 T N -2.201 112.372 114.554 0.031 0.000 3.113 122 T HA 0.401 4.753 4.350 0.003 0.000 0.256 122 T C 1.507 176.251 174.700 0.075 0.000 1.131 122 T CA 0.609 62.760 62.100 0.085 0.000 1.074 122 T CB -0.628 68.322 68.868 0.137 0.000 0.944 122 T HN 1.239 nan 8.240 nan 0.000 0.516 123 G N 1.076 109.848 108.800 -0.046 0.000 2.182 123 G HA2 0.054 4.016 3.960 0.003 0.000 0.248 123 G HA3 0.054 4.016 3.960 0.003 0.000 0.248 123 G C 0.118 174.734 174.900 -0.472 0.000 1.042 123 G CA -0.131 44.903 45.100 -0.110 0.000 0.775 123 G HN 1.169 nan 8.290 nan 0.000 0.501 124 A N -0.522 121.924 122.820 -0.623 0.000 2.304 124 A HA 0.754 5.076 4.320 0.003 0.000 0.301 124 A C 0.206 177.535 177.584 -0.424 0.000 1.132 124 A CA -0.188 51.291 52.037 -0.930 0.000 0.819 124 A CB 0.745 19.343 19.000 -0.669 0.000 1.094 124 A HN 0.635 nan 8.150 nan 0.000 0.492 125 N N 1.418 119.913 118.700 -0.341 0.000 2.485 125 N HA 0.395 5.137 4.740 0.003 0.000 0.243 125 N C -0.645 174.777 175.510 -0.147 0.000 0.987 125 N CA -0.318 52.622 53.050 -0.184 0.000 0.940 125 N CB 0.094 38.507 38.487 -0.123 0.000 1.122 125 N HN 0.562 nan 8.380 nan 0.000 0.509 126 I N 2.787 123.266 120.570 -0.151 0.000 2.741 126 I HA -0.077 4.095 4.170 0.003 0.000 0.288 126 I C 1.172 177.211 176.117 -0.131 0.000 1.192 126 I CA 0.684 61.890 61.300 -0.156 0.000 1.426 126 I CB 0.576 38.423 38.000 -0.254 0.000 1.367 126 I HN 0.653 nan 8.210 nan 0.000 0.563 127 E N 5.439 125.580 120.200 -0.098 0.000 2.372 127 E HA 0.241 4.593 4.350 0.003 0.000 0.201 127 E C -0.038 176.520 176.600 -0.071 0.000 0.938 127 E CA 0.482 56.838 56.400 -0.074 0.000 0.944 127 E CB 0.633 30.303 29.700 -0.049 0.000 0.937 127 E HN 0.584 nan 8.360 nan 0.000 0.495 128 M N 1.127 120.682 119.600 -0.075 0.000 2.501 128 M HA 0.474 4.956 4.480 0.003 0.000 0.293 128 M C -1.353 174.900 176.300 -0.079 0.000 1.192 128 M CA -0.460 54.805 55.300 -0.059 0.000 0.886 128 M CB 3.113 35.696 32.600 -0.028 0.000 1.710 128 M HN -0.125 nan 8.290 nan 0.000 0.457 129 I N 1.312 121.844 120.570 -0.063 0.000 2.647 129 I HA 0.845 5.017 4.170 0.003 0.000 0.295 129 I C -0.815 175.308 176.117 0.011 0.000 1.078 129 I CA -0.794 60.480 61.300 -0.042 0.000 1.048 129 I CB 2.317 40.262 38.000 -0.091 0.000 1.239 129 I HN 0.750 nan 8.210 nan 0.000 0.421 130 A N 2.904 125.748 122.820 0.041 0.000 2.381 130 A HA 0.820 5.141 4.320 0.003 0.000 0.299 130 A C -0.571 177.052 177.584 0.065 0.000 1.049 130 A CA -0.543 51.520 52.037 0.043 0.000 0.715 130 A CB 1.488 20.504 19.000 0.025 0.000 1.222 130 A HN 0.683 nan 8.150 nan 0.000 0.428 131 T N -0.252 114.338 114.554 0.060 0.000 2.840 131 T HA 0.744 5.096 4.350 0.003 0.000 0.287 131 T C 0.024 174.742 174.700 0.030 0.000 0.991 131 T CA 0.062 62.197 62.100 0.057 0.000 0.964 131 T CB 1.074 69.990 68.868 0.079 0.000 0.954 131 T HN 1.469 nan 8.240 nan 0.000 0.438 132 S N 2.289 117.999 115.700 0.016 0.000 2.823 132 S HA 0.581 5.053 4.470 0.003 0.000 0.316 132 S C 0.608 175.206 174.600 -0.004 0.000 1.116 132 S CA -0.874 57.329 58.200 0.005 0.000 0.911 132 S CB 1.338 64.538 63.200 0.000 0.000 1.276 132 S HN 0.534 nan 8.310 nan 0.000 0.565 133 E N -0.144 120.051 120.200 -0.009 0.000 2.285 133 E HA 0.049 4.401 4.350 0.003 0.000 0.194 133 E C 1.595 178.180 176.600 -0.025 0.000 0.997 133 E CA 0.599 56.989 56.400 -0.016 0.000 0.845 133 E CB 0.044 29.735 29.700 -0.014 0.000 0.782 133 E HN 0.423 nan 8.360 nan 0.000 0.491 134 V N -0.367 119.533 119.914 -0.023 0.000 3.379 134 V HA 0.168 4.290 4.120 0.003 0.000 0.249 134 V C 0.109 176.183 176.094 -0.033 0.000 1.184 134 V CA 0.180 62.461 62.300 -0.030 0.000 1.106 134 V CB 0.418 32.227 31.823 -0.024 0.000 0.826 134 V HN -0.092 nan 8.190 nan 0.000 0.465 135 R N 0.607 121.095 120.500 -0.021 0.000 2.439 135 R HA 0.613 4.955 4.340 0.003 0.000 0.310 135 R C -1.150 175.149 176.300 -0.002 0.000 0.955 135 R CA -0.267 55.824 56.100 -0.015 0.000 0.853 135 R CB 1.311 31.608 30.300 -0.006 0.000 1.171 135 R HN 0.325 nan 8.270 nan 0.000 0.449 136 I N 3.565 124.133 120.570 -0.003 0.000 2.390 136 I HA 0.317 4.489 4.170 0.003 0.000 0.283 136 I C -0.642 175.514 176.117 0.066 0.000 1.016 136 I CA -0.425 60.897 61.300 0.038 0.000 1.151 136 I CB 1.616 39.627 38.000 0.018 0.000 1.293 136 I HN 0.615 nan 8.210 nan 0.000 0.458 137 S N 5.792 121.540 115.700 0.080 0.000 2.561 137 S HA 0.743 5.215 4.470 0.003 0.000 0.303 137 S C -0.423 174.220 174.600 0.072 0.000 1.110 137 S CA -0.821 57.420 58.200 0.067 0.000 1.034 137 S CB 1.884 65.099 63.200 0.023 0.000 1.010 137 S HN 0.345 nan 8.310 nan 0.000 0.482 138 V N 0.452 120.412 119.914 0.076 0.000 2.667 138 V HA 0.858 4.980 4.120 0.003 0.000 0.308 138 V C -0.207 175.892 176.094 0.009 0.000 1.048 138 V CA -1.135 61.182 62.300 0.028 0.000 0.928 138 V CB 0.849 32.690 31.823 0.030 0.000 1.004 138 V HN 0.996 nan 8.190 nan 0.000 0.444 139 I N 2.827 123.386 120.570 -0.018 0.000 2.577 139 I HA 0.953 5.125 4.170 0.003 0.000 0.305 139 I C -0.547 175.562 176.117 -0.015 0.000 0.986 139 I CA -0.510 60.785 61.300 -0.008 0.000 1.189 139 I CB 1.618 39.612 38.000 -0.011 0.000 1.355 139 I HN 0.825 nan 8.210 nan 0.000 0.476 140 I N 1.560 122.137 120.570 0.011 0.000 2.918 140 I HA 0.657 4.829 4.170 0.003 0.000 0.301 140 I C -2.884 173.272 176.117 0.065 0.000 1.312 140 I CA -2.395 58.911 61.300 0.011 0.000 1.007 140 I CB 1.434 39.436 38.000 0.003 0.000 1.281 140 I HN 0.374 nan 8.210 nan 0.000 0.440 141 P HA 0.053 nan 4.420 nan 0.000 0.262 141 P C 0.774 178.193 177.300 0.198 0.000 1.199 141 P CA 0.307 63.498 63.100 0.151 0.000 0.763 141 P CB 0.852 32.678 31.700 0.211 0.000 0.790 142 A N 6.172 129.060 122.820 0.113 0.000 1.909 142 A HA -0.304 4.018 4.320 0.003 0.000 0.221 142 A C 2.059 179.687 177.584 0.073 0.000 1.223 142 A CA 2.364 54.453 52.037 0.087 0.000 0.658 142 A CB -1.264 17.768 19.000 0.053 0.000 0.831 142 A HN 0.665 nan 8.150 nan 0.000 0.462 143 E N -0.475 119.732 120.200 0.012 0.000 2.113 143 E HA -0.313 4.039 4.350 0.003 0.000 0.210 143 E C 1.638 178.168 176.600 -0.117 0.000 1.040 143 E CA 2.160 58.488 56.400 -0.120 0.000 0.847 143 E CB -1.076 28.451 29.700 -0.289 0.000 0.755 143 E HN 0.808 nan 8.360 nan 0.000 0.459 144 Y N 1.512 121.822 120.300 0.017 0.000 2.619 144 Y HA 0.151 4.704 4.550 0.005 0.000 0.308 144 Y C 2.515 178.431 175.900 0.028 0.000 1.192 144 Y CA 0.194 58.306 58.100 0.021 0.000 1.319 144 Y CB -0.575 37.898 38.460 0.021 0.000 1.030 144 Y HN 0.211 nan 8.280 nan 0.000 0.517 145 A N 0.838 123.744 122.820 0.144 0.000 1.848 145 A HA -0.260 4.062 4.320 0.003 0.000 0.217 145 A C 2.249 179.888 177.584 0.093 0.000 1.220 145 A CA 2.121 54.222 52.037 0.107 0.000 0.645 145 A CB -0.559 18.486 19.000 0.076 0.000 0.842 145 A HN 0.364 nan 8.150 nan 0.000 0.451 146 E N -0.132 120.107 120.200 0.065 0.000 2.097 146 E HA -0.195 4.157 4.350 0.003 0.000 0.196 146 E C 2.246 178.884 176.600 0.063 0.000 1.000 146 E CA 1.434 57.865 56.400 0.053 0.000 0.804 146 E CB -0.784 28.933 29.700 0.029 0.000 0.740 146 E HN 0.623 nan 8.360 nan 0.000 0.454 147 A N 1.309 124.174 122.820 0.075 0.000 2.014 147 A HA 0.075 4.397 4.320 0.003 0.000 0.218 147 A C 2.370 180.017 177.584 0.106 0.000 1.163 147 A CA 1.589 53.677 52.037 0.085 0.000 0.652 147 A CB -0.341 18.717 19.000 0.097 0.000 0.808 147 A HN 0.265 nan 8.150 nan 0.000 0.449 148 A N -0.019 122.876 122.820 0.125 0.000 1.840 148 A HA 0.007 4.329 4.320 0.003 0.000 0.214 148 A C 2.132 179.786 177.584 0.116 0.000 1.198 148 A CA 1.382 53.490 52.037 0.118 0.000 0.608 148 A CB -0.822 18.250 19.000 0.120 0.000 0.839 148 A HN 0.772 nan 8.150 nan 0.000 0.443 149 L N -0.207 121.085 121.223 0.115 0.000 2.129 149 L HA -0.220 4.122 4.340 0.003 0.000 0.212 149 L C 2.830 179.785 176.870 0.141 0.000 1.087 149 L CA 2.423 57.340 54.840 0.128 0.000 0.757 149 L CB -0.396 41.730 42.059 0.110 0.000 0.896 149 L HN 0.457 nan 8.230 nan 0.000 0.434 150 R N -0.107 120.453 120.500 0.100 0.000 2.073 150 R HA 0.096 4.438 4.340 0.003 0.000 0.229 150 R C 2.222 178.586 176.300 0.106 0.000 1.120 150 R CA 1.471 57.617 56.100 0.078 0.000 0.967 150 R CB -1.757 28.566 30.300 0.038 0.000 0.862 150 R HN 0.667 nan 8.270 nan 0.000 0.436 151 A N 0.339 123.218 122.820 0.099 0.000 1.968 151 A HA 0.143 4.465 4.320 0.003 0.000 0.217 151 A C 2.529 180.172 177.584 0.097 0.000 1.169 151 A CA 1.350 53.437 52.037 0.083 0.000 0.638 151 A CB -0.278 18.762 19.000 0.067 0.000 0.812 151 A HN 0.299 nan 8.150 nan 0.000 0.446 152 V N -0.363 119.636 119.914 0.142 0.000 2.223 152 V HA -0.298 3.824 4.120 0.003 0.000 0.244 152 V C 2.449 178.691 176.094 0.246 0.000 1.045 152 V CA 2.185 64.602 62.300 0.195 0.000 1.000 152 V CB -1.095 30.864 31.823 0.227 0.000 0.635 152 V HN 0.715 nan 8.190 nan 0.000 0.445 153 H N 0.552 119.713 119.070 0.150 0.000 2.297 153 H HA -0.304 4.254 4.556 0.003 0.000 0.289 153 H C 2.342 177.734 175.328 0.107 0.000 1.105 153 H CA 2.978 59.106 56.048 0.133 0.000 1.219 153 H CB -0.199 29.613 29.762 0.083 0.000 1.351 153 H HN 0.568 nan 8.280 nan 0.000 0.481 154 Q N 0.184 120.117 119.800 0.222 0.000 2.488 154 Q HA 0.310 4.652 4.340 0.003 0.000 0.211 154 Q C 1.978 177.992 176.000 0.023 0.000 0.967 154 Q CA 1.008 56.882 55.803 0.119 0.000 0.926 154 Q CB -0.338 28.448 28.738 0.080 0.000 0.992 154 Q HN 0.664 nan 8.270 nan 0.000 0.506 155 A N -2.136 120.661 122.820 -0.038 0.000 2.348 155 A HA 0.554 4.876 4.320 0.003 0.000 0.224 155 A C 1.373 178.683 177.584 -0.457 0.000 1.227 155 A CA 0.330 52.221 52.037 -0.244 0.000 0.885 155 A CB 0.159 18.960 19.000 -0.332 0.000 0.933 155 A HN 0.514 nan 8.150 nan 0.000 0.506 156 F N -0.508 119.426 119.950 -0.026 0.000 2.619 156 F HA 0.265 4.793 4.527 0.002 0.000 0.281 156 F C 1.042 176.811 175.800 -0.051 0.000 1.065 156 F CA -0.121 57.849 58.000 -0.052 0.000 1.304 156 F CB 0.323 39.275 39.000 -0.081 0.000 1.059 156 F HN 0.008 nan 8.300 nan 0.000 0.648 157 E N 0.000 120.270 120.200 0.117 0.000 2.725 157 E HA 0.000 4.352 4.350 0.003 0.000 0.291 157 E CA 0.000 56.443 56.400 0.071 0.000 0.976 157 E CB 0.000 29.741 29.700 0.068 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440