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 3fk8_1_A DATA FIRST_RESID 18 DATA SEQUENCE ALNLPYDEHA DAWTQVKKAL AAGKRTHKPT LLVFGANWCT DCRALDKSLR DATA SEQUENCE NQKNTALIAK HFEVVKIDVG NFDRNLELSQ AYGDPIQDGI PAVVVVNSDG DATA SEQUENCE KVRYTTKGGE LANARKXSDQ GIYDFFAKIT E 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.595 177.584 0.018 0.000 1.274 18 A CA 0.000 52.050 52.037 0.021 0.000 0.836 18 A CB 0.000 19.015 19.000 0.024 0.000 0.831 19 L N 2.130 123.360 121.223 0.012 0.000 2.334 19 L HA 0.653 4.982 4.340 -0.019 0.000 0.277 19 L C 0.318 177.189 176.870 0.001 0.000 1.075 19 L CA 0.411 55.255 54.840 0.008 0.000 0.804 19 L CB 0.444 42.506 42.059 0.005 0.000 1.174 19 L HN 0.776 nan 8.230 nan 0.000 0.438 20 N N 3.019 121.718 118.700 -0.002 0.000 2.738 20 N HA -0.211 4.518 4.740 -0.019 0.000 0.249 20 N C -0.804 174.692 175.510 -0.023 0.000 1.047 20 N CA 0.776 53.817 53.050 -0.015 0.000 0.707 20 N CB -1.679 36.795 38.487 -0.020 0.000 0.937 20 N HN 0.519 nan 8.380 nan 0.000 0.545 21 L N 0.528 121.744 121.223 -0.012 0.000 2.514 21 L HA 0.027 4.356 4.340 -0.019 0.000 0.280 21 L C -0.283 176.557 176.870 -0.050 0.000 1.223 21 L CA -1.031 53.803 54.840 -0.010 0.000 0.864 21 L CB 0.133 42.201 42.059 0.015 0.000 1.118 21 L HN 0.046 nan 8.230 nan 0.000 0.494 22 P HA -0.107 nan 4.420 nan 0.000 0.221 22 P C -0.337 176.707 177.300 -0.428 0.000 1.150 22 P CA 1.228 64.181 63.100 -0.245 0.000 0.800 22 P CB 0.159 31.692 31.700 -0.277 0.000 0.787 23 Y N -0.032 120.203 120.300 -0.109 0.000 2.387 23 Y HA 0.391 4.930 4.550 -0.019 0.000 0.336 23 Y C 0.590 176.428 175.900 -0.102 0.000 1.067 23 Y CA -0.993 57.035 58.100 -0.120 0.000 1.114 23 Y CB 0.843 39.216 38.460 -0.145 0.000 1.208 23 Y HN -0.254 nan 8.280 nan 0.000 0.458 24 D N 2.550 122.961 120.400 0.019 0.000 2.428 24 D HA 0.124 4.752 4.640 -0.019 0.000 0.221 24 D C 0.271 176.540 176.300 -0.052 0.000 1.123 24 D CA -0.099 53.893 54.000 -0.013 0.000 0.869 24 D CB 0.714 41.509 40.800 -0.008 0.000 1.032 24 D HN 0.689 nan 8.370 nan 0.000 0.506 25 E N 1.837 121.936 120.200 -0.168 0.000 2.409 25 E HA -0.134 4.204 4.350 -0.019 0.000 0.198 25 E C 0.629 177.005 176.600 -0.373 0.000 1.024 25 E CA 0.627 56.858 56.400 -0.281 0.000 0.861 25 E CB 0.252 29.744 29.700 -0.347 0.000 0.788 25 E HN 0.568 nan 8.360 nan 0.000 0.521 26 H N -0.566 118.521 119.070 0.028 0.000 2.622 26 H HA 0.302 4.847 4.556 -0.019 0.000 0.269 26 H C 0.628 175.971 175.328 0.026 0.000 0.977 26 H CA 0.133 56.197 56.048 0.027 0.000 1.179 26 H CB 0.161 29.935 29.762 0.021 0.000 1.458 26 H HN 0.026 nan 8.280 nan 0.000 0.531 27 A N 1.533 124.399 122.820 0.077 0.000 2.445 27 A HA 0.014 4.323 4.320 -0.019 0.000 0.242 27 A C 0.194 177.815 177.584 0.063 0.000 1.075 27 A CA -0.214 51.858 52.037 0.058 0.000 0.777 27 A CB 0.148 19.157 19.000 0.015 0.000 1.013 27 A HN 0.157 nan 8.150 nan 0.000 0.493 28 D N 2.150 122.593 120.400 0.071 0.000 2.453 28 D HA 0.410 5.039 4.640 -0.019 0.000 0.223 28 D C 1.088 177.439 176.300 0.086 0.000 1.183 28 D CA 0.493 54.552 54.000 0.099 0.000 0.933 28 D CB 0.526 41.387 40.800 0.103 0.000 1.038 28 D HN 0.470 nan 8.370 nan 0.000 0.513 29 A N 3.352 126.205 122.820 0.055 0.000 1.933 29 A HA -0.149 4.160 4.320 -0.019 0.000 0.218 29 A C 1.928 179.490 177.584 -0.037 0.000 1.175 29 A CA 0.771 52.779 52.037 -0.048 0.000 0.628 29 A CB -0.842 18.074 19.000 -0.140 0.000 0.814 29 A HN 0.704 nan 8.150 nan 0.000 0.444 30 W N 0.692 122.017 121.300 0.041 0.000 2.338 30 W HA -0.189 4.459 4.660 -0.018 0.000 0.304 30 W C 2.883 179.429 176.519 0.045 0.000 1.212 30 W CA 2.318 59.700 57.345 0.061 0.000 1.264 30 W CB -0.504 28.998 29.460 0.071 0.000 1.142 30 W HN 0.507 nan 8.180 nan 0.000 0.512 31 T N -2.561 112.152 114.554 0.264 0.000 2.985 31 T HA -0.138 4.201 4.350 -0.019 0.000 0.266 31 T C 1.510 176.267 174.700 0.094 0.000 1.076 31 T CA 1.195 63.392 62.100 0.162 0.000 1.135 31 T CB -0.363 68.578 68.868 0.122 0.000 0.890 31 T HN 0.253 nan 8.240 nan 0.000 0.480 32 Q N 0.506 120.339 119.800 0.055 0.000 2.079 32 Q HA -0.006 4.323 4.340 -0.019 0.000 0.200 32 Q C 2.582 178.571 176.000 -0.020 0.000 0.974 32 Q CA 1.317 57.120 55.803 0.001 0.000 0.840 32 Q CB -0.341 28.374 28.738 -0.038 0.000 0.898 32 Q HN 0.437 nan 8.270 nan 0.000 0.430 33 V N 1.287 121.181 119.914 -0.035 0.000 2.358 33 V HA -0.256 3.852 4.120 -0.019 0.000 0.246 33 V C 2.270 178.387 176.094 0.037 0.000 1.047 33 V CA 1.772 64.034 62.300 -0.064 0.000 1.035 33 V CB -0.466 31.265 31.823 -0.153 0.000 0.658 33 V HN 0.304 nan 8.190 nan 0.000 0.452 34 K N 0.054 120.526 120.400 0.119 0.000 2.032 34 K HA -0.254 4.055 4.320 -0.019 0.000 0.209 34 K C 2.260 178.911 176.600 0.084 0.000 1.048 34 K CA 1.563 57.932 56.287 0.138 0.000 0.927 34 K CB -0.038 32.562 32.500 0.167 0.000 0.712 34 K HN 0.226 nan 8.250 nan 0.000 0.441 35 K N 0.469 120.905 120.400 0.061 0.000 2.057 35 K HA -0.062 4.246 4.320 -0.019 0.000 0.207 35 K C 1.954 178.572 176.600 0.029 0.000 1.049 35 K CA 1.508 57.819 56.287 0.041 0.000 0.931 35 K CB -0.775 31.742 32.500 0.030 0.000 0.714 35 K HN 0.279 nan 8.250 nan 0.000 0.440 36 A N 0.922 123.750 122.820 0.013 0.000 1.902 36 A HA -0.114 4.195 4.320 -0.019 0.000 0.217 36 A C 2.245 179.843 177.584 0.023 0.000 1.181 36 A CA 1.371 53.410 52.037 0.003 0.000 0.623 36 A CB -0.712 18.270 19.000 -0.030 0.000 0.818 36 A HN 0.207 nan 8.150 nan 0.000 0.443 37 L N -0.911 120.333 121.223 0.035 0.000 2.093 37 L HA -0.175 4.154 4.340 -0.019 0.000 0.208 37 L C 3.062 179.970 176.870 0.064 0.000 1.085 37 L CA 0.937 55.812 54.840 0.059 0.000 0.755 37 L CB -0.544 41.569 42.059 0.091 0.000 0.904 37 L HN 0.443 nan 8.230 nan 0.000 0.435 38 A N 0.109 122.965 122.820 0.060 0.000 1.933 38 A HA -0.136 4.173 4.320 -0.019 0.000 0.218 38 A C 2.539 180.151 177.584 0.047 0.000 1.175 38 A CA 1.648 53.718 52.037 0.055 0.000 0.628 38 A CB -0.588 18.442 19.000 0.050 0.000 0.814 38 A HN 0.389 nan 8.150 nan 0.000 0.444 39 A N -0.467 122.376 122.820 0.039 0.000 1.898 39 A HA 0.163 4.472 4.320 -0.019 0.000 0.216 39 A C 2.399 180.007 177.584 0.039 0.000 1.181 39 A CA 1.818 53.874 52.037 0.033 0.000 0.620 39 A CB -1.335 17.679 19.000 0.023 0.000 0.819 39 A HN 0.694 nan 8.150 nan 0.000 0.442 40 G N -0.446 108.381 108.800 0.044 0.000 2.418 40 G HA2 -0.257 3.692 3.960 -0.019 0.000 0.217 40 G HA3 -0.257 3.692 3.960 -0.019 0.000 0.217 40 G C 1.670 176.607 174.900 0.062 0.000 1.158 40 G CA 1.171 46.299 45.100 0.047 0.000 0.771 40 G HN 0.538 nan 8.290 nan 0.000 0.545 41 K N 0.330 120.773 120.400 0.072 0.000 2.032 41 K HA -0.127 4.182 4.320 -0.019 0.000 0.209 41 K C 2.577 179.232 176.600 0.091 0.000 1.048 41 K CA 1.401 57.743 56.287 0.091 0.000 0.927 41 K CB -0.181 32.366 32.500 0.079 0.000 0.712 41 K HN 0.287 nan 8.250 nan 0.000 0.441 42 R N 0.300 120.838 120.500 0.064 0.000 2.083 42 R HA -0.115 4.214 4.340 -0.019 0.000 0.237 42 R C 1.925 178.259 176.300 0.057 0.000 1.137 42 R CA 2.281 58.411 56.100 0.050 0.000 0.951 42 R CB -0.417 29.905 30.300 0.036 0.000 0.851 42 R HN 0.308 nan 8.270 nan 0.000 0.434 43 T N -3.511 111.079 114.554 0.061 0.000 3.107 43 T HA -0.006 4.333 4.350 -0.019 0.000 0.249 43 T C 0.087 174.857 174.700 0.116 0.000 1.096 43 T CA 0.437 62.572 62.100 0.059 0.000 1.012 43 T CB -0.179 68.705 68.868 0.027 0.000 0.977 43 T HN 0.610 nan 8.240 nan 0.000 0.527 44 H N 1.057 120.128 119.070 0.001 0.000 2.756 44 H HA -0.122 4.422 4.556 -0.020 0.000 0.315 44 H C -0.690 174.633 175.328 -0.008 0.000 1.210 44 H CA 0.435 56.484 56.048 0.001 0.000 1.150 44 H CB -1.808 27.952 29.762 -0.003 0.000 1.463 44 H HN 0.530 nan 8.280 nan 0.000 0.427 45 K N 1.020 121.379 120.400 -0.069 0.000 2.318 45 K HA 0.397 4.705 4.320 -0.019 0.000 0.249 45 K C -2.547 174.017 176.600 -0.061 0.000 0.942 45 K CA -1.734 54.492 56.287 -0.103 0.000 0.808 45 K CB 2.208 34.677 32.500 -0.052 0.000 1.189 45 K HN 0.066 nan 8.250 nan 0.000 0.428 46 P HA 0.047 nan 4.420 nan 0.000 0.272 46 P C -0.677 176.747 177.300 0.205 0.000 1.230 46 P CA -0.181 62.968 63.100 0.082 0.000 0.788 46 P CB 0.559 32.337 31.700 0.130 0.000 0.949 47 T N 2.099 116.765 114.554 0.187 0.000 2.824 47 T HA 0.388 4.727 4.350 -0.019 0.000 0.280 47 T C -0.272 174.503 174.700 0.124 0.000 0.995 47 T CA -0.321 61.867 62.100 0.147 0.000 1.009 47 T CB 0.579 69.474 68.868 0.045 0.000 0.955 47 T HN 0.219 nan 8.240 nan 0.000 0.452 48 L N 4.925 126.172 121.223 0.040 0.000 2.265 48 L HA 0.526 4.854 4.340 -0.019 0.000 0.289 48 L C -1.076 175.717 176.870 -0.129 0.000 1.033 48 L CA -0.403 54.370 54.840 -0.111 0.000 0.814 48 L CB 0.253 42.089 42.059 -0.371 0.000 1.203 48 L HN 0.567 nan 8.230 nan 0.000 0.423 49 L N 6.296 127.447 121.223 -0.120 0.000 2.264 49 L HA 0.508 4.836 4.340 -0.019 0.000 0.289 49 L C -0.685 176.102 176.870 -0.139 0.000 1.044 49 L CA -0.830 53.873 54.840 -0.229 0.000 0.807 49 L CB 1.511 43.402 42.059 -0.280 0.000 1.192 49 L HN 0.303 nan 8.230 nan 0.000 0.425 50 V N 3.956 123.736 119.914 -0.224 0.000 2.334 50 V HA 0.354 4.462 4.120 -0.019 0.000 0.281 50 V C -0.279 175.767 176.094 -0.080 0.000 1.016 50 V CA -0.386 61.881 62.300 -0.055 0.000 0.832 50 V CB 0.978 32.767 31.823 -0.057 0.000 0.999 50 V HN 0.385 nan 8.190 nan 0.000 0.439 51 F N 3.265 123.220 119.950 0.008 0.000 2.410 51 F HA 0.822 5.336 4.527 -0.020 0.000 0.349 51 F C 0.977 176.696 175.800 -0.136 0.000 1.117 51 F CA 0.266 58.241 58.000 -0.043 0.000 1.104 51 F CB 1.856 40.815 39.000 -0.069 0.000 1.122 51 F HN 0.677 nan 8.300 nan 0.000 0.483 52 G N 0.875 109.501 108.800 -0.291 0.000 2.494 52 G HA2 0.742 4.691 3.960 -0.019 0.000 0.308 52 G HA3 0.742 4.691 3.960 -0.019 0.000 0.308 52 G C -2.189 171.887 174.900 -1.373 0.000 1.263 52 G CA -0.245 44.404 45.100 -0.751 0.000 0.840 52 G HN 0.898 nan 8.290 nan 0.000 0.479 53 A N -1.272 120.687 122.820 -1.435 0.000 2.612 53 A HA 0.692 5.001 4.320 -0.019 0.000 0.293 53 A C 0.259 177.379 177.584 -0.773 0.000 1.075 53 A CA -0.335 51.039 52.037 -1.104 0.000 0.680 53 A CB 1.005 19.483 19.000 -0.871 0.000 1.279 53 A HN 0.449 nan 8.150 nan 0.000 0.411 54 N N 0.852 119.350 118.700 -0.337 0.000 2.396 54 N HA -0.094 4.635 4.740 -0.019 0.000 0.180 54 N C 1.521 176.966 175.510 -0.109 0.000 1.028 54 N CA 1.717 54.707 53.050 -0.100 0.000 0.893 54 N CB -0.159 38.344 38.487 0.027 0.000 0.967 54 N HN 0.901 nan 8.380 nan 0.000 0.440 55 W N 0.238 121.489 121.300 -0.081 0.000 2.595 55 W HA 0.182 4.832 4.660 -0.018 0.000 0.257 55 W C 0.286 176.773 176.519 -0.053 0.000 1.267 55 W CA -0.469 56.840 57.345 -0.060 0.000 1.300 55 W CB -1.004 28.414 29.460 -0.070 0.000 1.120 55 W HN -0.080 nan 8.180 nan 0.000 0.618 56 C N 4.620 123.446 119.300 -0.791 0.000 2.303 56 C HA 0.331 4.779 4.460 -0.019 0.000 0.341 56 C C 1.911 176.731 174.990 -0.283 0.000 1.244 56 C CA 0.261 58.833 59.018 -0.742 0.000 1.765 56 C CB 0.293 27.282 27.740 -1.252 0.000 2.379 56 C HN 0.321 nan 8.230 nan 0.000 0.530 57 T N 2.987 117.483 114.554 -0.096 0.000 2.759 57 T HA -0.136 4.202 4.350 -0.019 0.000 0.269 57 T C 1.345 176.009 174.700 -0.060 0.000 1.042 57 T CA 1.946 64.021 62.100 -0.041 0.000 1.140 57 T CB -0.158 68.716 68.868 0.010 0.000 0.864 57 T HN 0.768 nan 8.240 nan 0.000 0.455 58 D N 0.691 121.043 120.400 -0.080 0.000 2.144 58 D HA -0.056 4.573 4.640 -0.019 0.000 0.200 58 D C 2.269 178.522 176.300 -0.079 0.000 0.978 58 D CA 0.860 54.818 54.000 -0.069 0.000 0.833 58 D CB -0.244 40.518 40.800 -0.063 0.000 0.961 58 D HN 0.415 nan 8.370 nan 0.000 0.470 59 C N 0.965 120.186 119.300 -0.132 0.000 2.446 59 C HA -0.036 4.412 4.460 -0.019 0.000 0.277 59 C C 2.694 177.680 174.990 -0.008 0.000 1.275 59 C CA 0.173 59.150 59.018 -0.069 0.000 1.727 59 C CB -0.787 26.862 27.740 -0.153 0.000 2.010 59 C HN 0.345 nan 8.230 nan 0.000 0.486 60 R N 1.193 121.669 120.500 -0.040 0.000 2.081 60 R HA -0.083 4.246 4.340 -0.019 0.000 0.235 60 R C 2.405 178.688 176.300 -0.027 0.000 1.131 60 R CA 1.564 57.650 56.100 -0.023 0.000 0.960 60 R CB -0.515 29.770 30.300 -0.025 0.000 0.856 60 R HN 0.548 nan 8.270 nan 0.000 0.436 61 A N 1.417 124.222 122.820 -0.027 0.000 1.902 61 A HA -0.152 4.157 4.320 -0.019 0.000 0.217 61 A C 2.107 179.680 177.584 -0.018 0.000 1.181 61 A CA 1.004 53.030 52.037 -0.019 0.000 0.623 61 A CB -0.440 18.551 19.000 -0.014 0.000 0.818 61 A HN 0.227 nan 8.150 nan 0.000 0.443 62 L N 0.394 121.604 121.223 -0.020 0.000 2.017 62 L HA -0.177 4.152 4.340 -0.019 0.000 0.208 62 L C 1.925 178.769 176.870 -0.044 0.000 1.073 62 L CA 2.842 57.673 54.840 -0.015 0.000 0.745 62 L CB -0.772 41.284 42.059 -0.005 0.000 0.894 62 L HN 0.497 nan 8.230 nan 0.000 0.432 63 D N -0.776 119.587 120.400 -0.062 0.000 2.117 63 D HA -0.272 4.357 4.640 -0.019 0.000 0.197 63 D C 2.271 178.522 176.300 -0.081 0.000 0.987 63 D CA 1.567 55.505 54.000 -0.104 0.000 0.829 63 D CB -0.093 40.627 40.800 -0.134 0.000 0.961 63 D HN 0.364 nan 8.370 nan 0.000 0.460 64 K N -0.152 120.216 120.400 -0.053 0.000 2.057 64 K HA -0.146 4.163 4.320 -0.019 0.000 0.207 64 K C 2.165 178.748 176.600 -0.028 0.000 1.049 64 K CA 1.386 57.650 56.287 -0.038 0.000 0.931 64 K CB -0.318 32.167 32.500 -0.024 0.000 0.714 64 K HN 0.025 nan 8.250 nan 0.000 0.440 65 S N 0.724 116.414 115.700 -0.017 0.000 2.368 65 S HA -0.060 4.399 4.470 -0.019 0.000 0.225 65 S C 1.876 176.470 174.600 -0.010 0.000 1.030 65 S CA 0.984 59.185 58.200 0.003 0.000 0.999 65 S CB -0.214 63.003 63.200 0.029 0.000 0.844 65 S HN 0.360 nan 8.310 nan 0.000 0.459 66 L N 0.465 121.654 121.223 -0.055 0.000 2.362 66 L HA 0.042 4.370 4.340 -0.019 0.000 0.219 66 L C 2.248 179.072 176.870 -0.077 0.000 1.134 66 L CA 0.904 55.681 54.840 -0.104 0.000 0.807 66 L CB -0.322 41.609 42.059 -0.214 0.000 0.927 66 L HN 0.221 nan 8.230 nan 0.000 0.447 67 R N 0.338 120.802 120.500 -0.061 0.000 2.334 67 R HA 0.030 4.359 4.340 -0.019 0.000 0.220 67 R C 0.355 176.640 176.300 -0.025 0.000 0.917 67 R CA -0.285 55.785 56.100 -0.049 0.000 1.073 67 R CB -0.236 30.030 30.300 -0.057 0.000 1.056 67 R HN 0.440 nan 8.270 nan 0.000 0.506 68 N N 0.077 118.771 118.700 -0.010 0.000 2.381 68 N HA -0.054 4.675 4.740 -0.019 0.000 0.254 68 N C 0.623 176.139 175.510 0.011 0.000 1.264 68 N CA -0.035 53.016 53.050 0.002 0.000 0.942 68 N CB 0.671 39.164 38.487 0.010 0.000 1.190 68 N HN -0.118 nan 8.380 nan 0.000 0.495 69 Q N -0.226 119.579 119.800 0.009 0.000 2.079 69 Q HA -0.169 4.160 4.340 -0.019 0.000 0.200 69 Q C 1.596 177.615 176.000 0.031 0.000 0.974 69 Q CA 1.451 57.262 55.803 0.013 0.000 0.840 69 Q CB -0.152 28.588 28.738 0.004 0.000 0.898 69 Q HN 0.764 nan 8.270 nan 0.000 0.430 70 K N 0.526 120.945 120.400 0.032 0.000 2.026 70 K HA -0.163 4.146 4.320 -0.019 0.000 0.208 70 K C 1.578 178.273 176.600 0.159 0.000 1.048 70 K CA 1.516 57.836 56.287 0.055 0.000 0.929 70 K CB 0.128 32.614 32.500 -0.024 0.000 0.713 70 K HN 0.103 nan 8.250 nan 0.000 0.439 71 N N -0.074 118.717 118.700 0.151 0.000 2.250 71 N HA -0.075 4.654 4.740 -0.019 0.000 0.181 71 N C 1.603 177.167 175.510 0.090 0.000 1.017 71 N CA 1.385 54.544 53.050 0.182 0.000 0.866 71 N CB -0.566 37.999 38.487 0.129 0.000 0.985 71 N HN 0.175 nan 8.380 nan 0.000 0.429 72 T N 0.991 115.573 114.554 0.046 0.000 2.720 72 T HA -0.108 4.231 4.350 -0.019 0.000 0.268 72 T C 1.921 176.650 174.700 0.047 0.000 1.037 72 T CA 1.517 63.628 62.100 0.018 0.000 1.144 72 T CB -0.321 68.549 68.868 0.004 0.000 0.864 72 T HN 0.344 nan 8.240 nan 0.000 0.444 73 A N 1.015 123.877 122.820 0.071 0.000 1.898 73 A HA 0.012 4.321 4.320 -0.019 0.000 0.216 73 A C 2.241 179.896 177.584 0.118 0.000 1.181 73 A CA 1.305 53.387 52.037 0.075 0.000 0.620 73 A CB -0.809 18.236 19.000 0.075 0.000 0.819 73 A HN 0.424 nan 8.150 nan 0.000 0.442 74 L N -0.181 121.158 121.223 0.193 0.000 2.012 74 L HA -0.157 4.171 4.340 -0.019 0.000 0.210 74 L C 2.109 179.155 176.870 0.294 0.000 1.073 74 L CA 1.814 56.814 54.840 0.267 0.000 0.748 74 L CB -0.318 41.882 42.059 0.235 0.000 0.891 74 L HN 0.332 nan 8.230 nan 0.000 0.431 75 I N -0.068 120.623 120.570 0.202 0.000 2.286 75 I HA -0.172 3.987 4.170 -0.019 0.000 0.245 75 I C 2.681 178.930 176.117 0.219 0.000 1.104 75 I CA 1.398 62.855 61.300 0.263 0.000 1.397 75 I CB -1.941 36.069 38.000 0.017 0.000 1.072 75 I HN 0.365 nan 8.210 nan 0.000 0.417 76 A N 0.815 123.691 122.820 0.094 0.000 1.933 76 A HA -0.246 4.063 4.320 -0.019 0.000 0.218 76 A C 2.436 180.011 177.584 -0.014 0.000 1.175 76 A CA 1.897 53.956 52.037 0.038 0.000 0.628 76 A CB -0.554 18.451 19.000 0.009 0.000 0.814 76 A HN 0.419 nan 8.150 nan 0.000 0.444 77 K N -1.418 118.944 120.400 -0.064 0.000 2.097 77 K HA -0.180 4.129 4.320 -0.019 0.000 0.205 77 K C 1.496 177.837 176.600 -0.433 0.000 1.050 77 K CA 1.820 57.950 56.287 -0.261 0.000 0.938 77 K CB -0.202 32.078 32.500 -0.367 0.000 0.718 77 K HN 0.675 nan 8.250 nan 0.000 0.442 78 H N -2.244 116.728 119.070 -0.163 0.000 2.750 78 H HA 0.245 4.791 4.556 -0.016 0.000 0.263 78 H C -0.602 174.338 175.328 -0.646 0.000 0.964 78 H CA -0.032 55.739 56.048 -0.461 0.000 1.205 78 H CB 0.545 29.882 29.762 -0.708 0.000 1.454 78 H HN -0.044 nan 8.280 nan 0.000 0.503 79 F N 0.417 120.407 119.950 0.067 0.000 2.599 79 F HA 0.328 4.843 4.527 -0.020 0.000 0.311 79 F C -0.177 175.619 175.800 -0.007 0.000 1.076 79 F CA -1.296 56.723 58.000 0.031 0.000 0.937 79 F CB 1.712 40.731 39.000 0.032 0.000 1.282 79 F HN -0.167 nan 8.300 nan 0.000 0.460 80 E N 1.408 121.728 120.200 0.201 0.000 2.313 80 E HA 0.585 4.924 4.350 -0.019 0.000 0.272 80 E C -0.919 175.728 176.600 0.077 0.000 1.038 80 E CA -0.385 56.074 56.400 0.098 0.000 0.863 80 E CB 2.113 31.846 29.700 0.056 0.000 1.060 80 E HN 0.294 nan 8.360 nan 0.000 0.402 81 V N 1.911 121.825 119.914 0.001 0.000 2.709 81 V HA 0.446 4.555 4.120 -0.019 0.000 0.308 81 V C -0.575 175.453 176.094 -0.110 0.000 1.062 81 V CA -0.899 61.359 62.300 -0.071 0.000 0.901 81 V CB 2.276 34.038 31.823 -0.101 0.000 1.003 81 V HN 0.404 nan 8.190 nan 0.000 0.425 82 V N 4.489 124.307 119.914 -0.159 0.000 2.686 82 V HA 0.576 4.685 4.120 -0.019 0.000 0.306 82 V C -0.695 175.248 176.094 -0.251 0.000 1.065 82 V CA -0.626 61.559 62.300 -0.191 0.000 0.894 82 V CB 2.135 33.845 31.823 -0.188 0.000 1.004 82 V HN 0.913 nan 8.190 nan 0.000 0.424 83 K N 6.388 126.639 120.400 -0.247 0.000 2.211 83 K HA 0.610 4.919 4.320 -0.019 0.000 0.275 83 K C -1.044 175.450 176.600 -0.177 0.000 1.024 83 K CA -0.332 55.802 56.287 -0.255 0.000 0.887 83 K CB 1.581 33.813 32.500 -0.446 0.000 1.084 83 K HN 0.596 nan 8.250 nan 0.000 0.463 84 I N 2.584 123.039 120.570 -0.192 0.000 2.354 84 I HA 0.055 4.214 4.170 -0.019 0.000 0.286 84 I C -0.245 175.831 176.117 -0.069 0.000 1.007 84 I CA -0.787 60.358 61.300 -0.258 0.000 1.167 84 I CB 1.391 38.956 38.000 -0.725 0.000 1.320 84 I HN 0.518 nan 8.210 nan 0.000 0.458 85 D N 5.578 125.976 120.400 -0.003 0.000 2.417 85 D HA 0.095 4.723 4.640 -0.019 0.000 0.250 85 D C 0.814 177.045 176.300 -0.116 0.000 1.166 85 D CA -0.040 53.891 54.000 -0.115 0.000 0.881 85 D CB 1.414 42.190 40.800 -0.041 0.000 1.164 85 D HN 0.351 nan 8.370 nan 0.000 0.467 86 V N 1.807 121.608 119.914 -0.188 0.000 3.483 86 V HA 0.483 4.592 4.120 -0.019 0.000 0.301 86 V C 1.270 177.308 176.094 -0.092 0.000 1.389 86 V CA 0.473 62.719 62.300 -0.090 0.000 1.101 86 V CB -0.587 31.199 31.823 -0.062 0.000 0.971 86 V HN 0.775 nan 8.190 nan 0.000 0.434 87 G N 2.291 111.038 108.800 -0.088 0.000 2.582 87 G HA2 -0.371 3.578 3.960 -0.019 0.000 0.288 87 G HA3 -0.371 3.578 3.960 -0.019 0.000 0.288 87 G C -0.005 174.981 174.900 0.144 0.000 1.247 87 G CA 0.599 45.716 45.100 0.028 0.000 0.972 87 G HN 0.691 nan 8.290 nan 0.000 0.557 88 N N 0.726 119.465 118.700 0.065 0.000 3.259 88 N HA 0.451 5.179 4.740 -0.019 0.000 0.308 88 N C -0.135 175.446 175.510 0.118 0.000 1.334 88 N CA 0.066 53.100 53.050 -0.027 0.000 1.202 88 N CB -0.432 37.961 38.487 -0.156 0.000 1.485 88 N HN 0.568 nan 8.380 nan 0.000 0.549 89 F N 0.666 120.709 119.950 0.156 0.000 3.004 89 F HA -0.267 4.248 4.527 -0.020 0.000 0.264 89 F C 0.196 176.028 175.800 0.053 0.000 0.979 89 F CA 0.508 58.565 58.000 0.093 0.000 0.896 89 F CB -1.429 37.614 39.000 0.072 0.000 0.813 89 F HN 0.462 nan 8.300 nan 0.000 0.804 90 D N -1.599 118.883 120.400 0.137 0.000 2.640 90 D HA 0.202 4.831 4.640 -0.019 0.000 0.282 90 D C 0.165 176.511 176.300 0.077 0.000 1.558 90 D CA -0.270 53.791 54.000 0.102 0.000 0.820 90 D CB 0.241 41.085 40.800 0.075 0.000 1.243 90 D HN 0.367 nan 8.370 nan 0.000 0.456 91 R N 0.208 120.751 120.500 0.071 0.000 2.725 91 R HA 0.495 4.824 4.340 -0.019 0.000 0.277 91 R C -0.385 175.964 176.300 0.082 0.000 0.987 91 R CA -0.884 55.254 56.100 0.064 0.000 0.901 91 R CB 1.019 31.336 30.300 0.030 0.000 1.207 91 R HN -0.153 nan 8.270 nan 0.000 0.463 92 N N 0.737 119.498 118.700 0.102 0.000 2.693 92 N HA -0.212 4.517 4.740 -0.019 0.000 0.249 92 N C 0.624 176.224 175.510 0.149 0.000 1.119 92 N CA 0.245 53.365 53.050 0.117 0.000 0.717 92 N CB -0.854 37.666 38.487 0.054 0.000 1.071 92 N HN 0.545 nan 8.380 nan 0.000 0.555 93 L N 0.379 121.689 121.223 0.146 0.000 2.141 93 L HA -0.162 4.167 4.340 -0.019 0.000 0.209 93 L C 2.698 179.655 176.870 0.145 0.000 1.094 93 L CA 1.358 56.279 54.840 0.135 0.000 0.763 93 L CB -0.427 41.704 42.059 0.119 0.000 0.908 93 L HN 0.434 nan 8.230 nan 0.000 0.437 94 E N 0.938 121.257 120.200 0.199 0.000 2.204 94 E HA -0.225 4.114 4.350 -0.019 0.000 0.194 94 E C 2.135 178.922 176.600 0.312 0.000 0.989 94 E CA 1.054 57.607 56.400 0.254 0.000 0.824 94 E CB -0.519 29.365 29.700 0.307 0.000 0.756 94 E HN 0.507 nan 8.360 nan 0.000 0.477 95 L N 1.120 122.474 121.223 0.219 0.000 2.027 95 L HA -0.167 4.162 4.340 -0.019 0.000 0.206 95 L C 2.829 179.822 176.870 0.206 0.000 1.074 95 L CA 1.600 56.430 54.840 -0.017 0.000 0.745 95 L CB -0.404 41.469 42.059 -0.310 0.000 0.898 95 L HN 0.183 nan 8.230 nan 0.000 0.433 96 S N -0.733 115.071 115.700 0.173 0.000 2.365 96 S HA -0.303 4.155 4.470 -0.019 0.000 0.225 96 S C 1.906 176.474 174.600 -0.054 0.000 1.039 96 S CA 1.850 59.966 58.200 -0.141 0.000 1.033 96 S CB -0.224 62.827 63.200 -0.248 0.000 0.887 96 S HN 0.525 nan 8.310 nan 0.000 0.447 97 Q N 0.192 120.007 119.800 0.025 0.000 2.135 97 Q HA -0.056 4.273 4.340 -0.019 0.000 0.204 97 Q C 2.477 178.491 176.000 0.024 0.000 0.981 97 Q CA 1.423 57.239 55.803 0.023 0.000 0.856 97 Q CB -0.394 28.377 28.738 0.054 0.000 0.902 97 Q HN 0.727 nan 8.270 nan 0.000 0.425 98 A N -0.201 122.655 122.820 0.060 0.000 2.015 98 A HA -0.137 4.172 4.320 -0.019 0.000 0.219 98 A C 0.832 178.248 177.584 -0.281 0.000 1.163 98 A CA 1.020 53.022 52.037 -0.059 0.000 0.646 98 A CB -0.204 18.822 19.000 0.043 0.000 0.806 98 A HN 0.392 nan 8.150 nan 0.000 0.448 99 Y N -0.963 119.355 120.300 0.030 0.000 2.681 99 Y HA 0.421 4.959 4.550 -0.020 0.000 0.267 99 Y C 1.385 177.256 175.900 -0.048 0.000 1.166 99 Y CA -0.007 58.104 58.100 0.017 0.000 1.209 99 Y CB 0.346 38.850 38.460 0.073 0.000 1.161 99 Y HN 0.386 nan 8.280 nan 0.000 0.534 100 G N 0.060 108.868 108.800 0.012 0.000 2.131 100 G HA2 -0.239 3.710 3.960 -0.019 0.000 0.201 100 G HA3 -0.239 3.710 3.960 -0.019 0.000 0.201 100 G C -0.214 174.641 174.900 -0.074 0.000 1.000 100 G CA -0.143 44.941 45.100 -0.026 0.000 0.680 100 G HN 0.390 nan 8.290 nan 0.000 0.514 101 D N -1.422 118.916 120.400 -0.104 0.000 2.689 101 D HA -0.159 4.469 4.640 -0.019 0.000 0.237 101 D C -0.413 175.773 176.300 -0.189 0.000 1.148 101 D CA 1.060 54.978 54.000 -0.137 0.000 0.656 101 D CB -0.714 40.038 40.800 -0.081 0.000 1.050 101 D HN 0.484 nan 8.370 nan 0.000 0.426 102 P HA -0.150 nan 4.420 nan 0.000 0.218 102 P C 1.912 179.082 177.300 -0.216 0.000 1.148 102 P CA 0.865 63.795 63.100 -0.284 0.000 0.822 102 P CB -0.162 31.283 31.700 -0.425 0.000 0.784 103 I N -3.333 117.096 120.570 -0.234 0.000 3.251 103 I HA -0.001 4.158 4.170 -0.019 0.000 0.277 103 I C 1.874 177.995 176.117 0.007 0.000 1.268 103 I CA 0.576 61.846 61.300 -0.050 0.000 1.449 103 I CB -0.916 37.114 38.000 0.050 0.000 1.083 103 I HN -0.154 nan 8.210 nan 0.000 0.464 104 Q N 1.241 121.007 119.800 -0.057 0.000 2.364 104 Q HA -0.095 4.233 4.340 -0.019 0.000 0.207 104 Q C 0.648 176.608 176.000 -0.066 0.000 0.970 104 Q CA 1.018 56.780 55.803 -0.067 0.000 0.888 104 Q CB 0.031 28.727 28.738 -0.070 0.000 0.951 104 Q HN 0.629 nan 8.270 nan 0.000 0.469 105 D N -0.437 119.934 120.400 -0.048 0.000 2.363 105 D HA 0.196 4.825 4.640 -0.019 0.000 0.214 105 D C 0.456 176.749 176.300 -0.012 0.000 1.093 105 D CA 0.502 54.479 54.000 -0.038 0.000 0.837 105 D CB 1.035 41.809 40.800 -0.043 0.000 0.948 105 D HN 0.232 nan 8.370 nan 0.000 0.507 106 G N 1.377 110.191 108.800 0.023 0.000 2.515 106 G HA2 -0.035 3.914 3.960 -0.019 0.000 0.686 106 G HA3 -0.035 3.914 3.960 -0.019 0.000 0.686 106 G C -0.697 174.263 174.900 0.101 0.000 1.274 106 G CA -0.649 44.503 45.100 0.088 0.000 0.874 106 G HN 0.181 nan 8.290 nan 0.000 0.631 107 I N -1.363 119.279 120.570 0.121 0.000 2.693 107 I HA 0.839 4.997 4.170 -0.019 0.000 0.303 107 I C -2.215 173.866 176.117 -0.061 0.000 1.025 107 I CA -2.918 58.384 61.300 0.003 0.000 1.086 107 I CB 2.518 40.453 38.000 -0.107 0.000 1.268 107 I HN 0.458 nan 8.210 nan 0.000 0.440 108 P HA 0.308 nan 4.420 nan 0.000 0.272 108 P C -0.957 176.339 177.300 -0.006 0.000 1.223 108 P CA -0.093 62.984 63.100 -0.038 0.000 0.784 108 P CB 1.266 32.958 31.700 -0.013 0.000 0.923 109 A N 1.696 124.549 122.820 0.055 0.000 2.498 109 A HA 0.705 5.013 4.320 -0.019 0.000 0.298 109 A C -0.561 177.113 177.584 0.151 0.000 1.075 109 A CA -0.616 51.450 52.037 0.049 0.000 0.714 109 A CB 1.756 20.750 19.000 -0.010 0.000 1.299 109 A HN 0.422 nan 8.150 nan 0.000 0.407 110 V N -0.954 119.024 119.914 0.106 0.000 2.914 110 V HA 0.925 5.034 4.120 -0.019 0.000 0.314 110 V C -0.823 175.328 176.094 0.095 0.000 1.084 110 V CA -0.778 61.624 62.300 0.170 0.000 0.963 110 V CB 1.448 33.402 31.823 0.219 0.000 1.025 110 V HN 0.831 nan 8.190 nan 0.000 0.432 111 V N 3.100 123.099 119.914 0.141 0.000 2.588 111 V HA 0.580 4.689 4.120 -0.019 0.000 0.304 111 V C -0.303 175.846 176.094 0.092 0.000 1.042 111 V CA -0.574 61.778 62.300 0.086 0.000 0.877 111 V CB 1.907 33.808 31.823 0.130 0.000 0.996 111 V HN 0.822 nan 8.190 nan 0.000 0.425 112 V N 5.219 125.218 119.914 0.141 0.000 2.370 112 V HA 0.473 4.581 4.120 -0.019 0.000 0.283 112 V C -0.184 176.007 176.094 0.161 0.000 1.023 112 V CA -0.493 61.916 62.300 0.182 0.000 0.857 112 V CB 1.746 33.737 31.823 0.281 0.000 0.985 112 V HN 0.626 nan 8.190 nan 0.000 0.443 113 V N 5.014 125.007 119.914 0.133 0.000 2.459 113 V HA 0.439 4.548 4.120 -0.019 0.000 0.295 113 V C 0.280 176.447 176.094 0.121 0.000 1.029 113 V CA -0.948 61.431 62.300 0.131 0.000 0.874 113 V CB 1.686 33.570 31.823 0.102 0.000 0.985 113 V HN 0.822 nan 8.190 nan 0.000 0.438 114 N N 2.020 120.784 118.700 0.106 0.000 2.354 114 N HA 0.056 4.785 4.740 -0.019 0.000 0.246 114 N C 1.559 177.102 175.510 0.056 0.000 1.285 114 N CA 0.481 53.569 53.050 0.064 0.000 0.925 114 N CB 0.812 39.331 38.487 0.053 0.000 1.174 114 N HN 0.816 nan 8.380 nan 0.000 0.478 115 S N -0.646 115.059 115.700 0.008 0.000 2.469 115 S HA -0.162 4.296 4.470 -0.019 0.000 0.238 115 S C 0.869 175.519 174.600 0.084 0.000 0.998 115 S CA 1.042 59.260 58.200 0.029 0.000 0.957 115 S CB -0.221 62.957 63.200 -0.037 0.000 0.764 115 S HN 0.702 nan 8.310 nan 0.000 0.514 116 D N 0.532 120.984 120.400 0.086 0.000 2.340 116 D HA 0.210 4.839 4.640 -0.019 0.000 0.220 116 D C 1.388 177.746 176.300 0.096 0.000 1.039 116 D CA 0.616 54.672 54.000 0.092 0.000 0.866 116 D CB -0.610 40.242 40.800 0.087 0.000 0.913 116 D HN 0.575 nan 8.370 nan 0.000 0.523 117 G N 0.002 108.867 108.800 0.109 0.000 2.175 117 G HA2 -0.233 3.716 3.960 -0.019 0.000 0.244 117 G HA3 -0.233 3.716 3.960 -0.019 0.000 0.244 117 G C 0.058 175.055 174.900 0.162 0.000 0.982 117 G CA -0.045 45.139 45.100 0.140 0.000 0.641 117 G HN 0.327 nan 8.290 nan 0.000 0.527 118 K N 0.776 121.256 120.400 0.133 0.000 2.159 118 K HA 0.621 4.930 4.320 -0.019 0.000 0.266 118 K C 0.612 177.301 176.600 0.147 0.000 0.975 118 K CA -0.781 55.584 56.287 0.130 0.000 0.865 118 K CB 2.233 34.788 32.500 0.091 0.000 1.087 118 K HN 0.099 nan 8.250 nan 0.000 0.446 119 V N 3.630 123.645 119.914 0.169 0.000 2.673 119 V HA -0.015 4.094 4.120 -0.019 0.000 0.303 119 V C 1.918 178.092 176.094 0.134 0.000 1.046 119 V CA 0.561 62.965 62.300 0.175 0.000 1.126 119 V CB 0.573 32.502 31.823 0.177 0.000 0.934 119 V HN 0.751 nan 8.190 nan 0.000 0.487 120 R N 3.380 123.968 120.500 0.146 0.000 2.123 120 R HA 0.120 4.448 4.340 -0.019 0.000 0.209 120 R C -0.248 176.176 176.300 0.207 0.000 1.078 120 R CA 0.266 56.454 56.100 0.147 0.000 1.028 120 R CB 0.414 30.799 30.300 0.140 0.000 0.939 120 R HN 0.668 nan 8.270 nan 0.000 0.463 121 Y N 0.233 120.566 120.300 0.055 0.000 2.519 121 Y HA 0.351 4.896 4.550 -0.009 0.000 0.336 121 Y C -1.375 174.559 175.900 0.056 0.000 1.089 121 Y CA -0.844 57.278 58.100 0.036 0.000 1.025 121 Y CB 1.901 40.364 38.460 0.005 0.000 1.318 121 Y HN 0.082 nan 8.280 nan 0.000 0.452 122 T N 1.035 115.191 114.554 -0.663 0.000 2.903 122 T HA 0.518 4.856 4.350 -0.019 0.000 0.299 122 T C -0.876 173.293 174.700 -0.885 0.000 1.093 122 T CA -0.479 61.255 62.100 -0.611 0.000 1.002 122 T CB 1.226 69.948 68.868 -0.243 0.000 1.127 122 T HN 0.887 nan 8.240 nan 0.000 0.488 123 T N 1.130 115.371 114.554 -0.520 0.000 2.727 123 T HA 0.414 4.752 4.350 -0.019 0.000 0.295 123 T C 0.386 174.985 174.700 -0.168 0.000 0.915 123 T CA -0.725 61.212 62.100 -0.270 0.000 1.066 123 T CB 0.311 69.132 68.868 -0.078 0.000 0.891 123 T HN 0.752 nan 8.240 nan 0.000 0.516 124 K N 2.037 122.365 120.400 -0.119 0.000 2.478 124 K HA 0.271 4.580 4.320 -0.019 0.000 0.205 124 K C 1.303 177.883 176.600 -0.033 0.000 1.033 124 K CA -0.296 55.945 56.287 -0.076 0.000 1.091 124 K CB 0.778 33.235 32.500 -0.073 0.000 0.844 124 K HN 0.789 nan 8.250 nan 0.000 0.507 125 G N -0.077 108.716 108.800 -0.011 0.000 4.110 125 G HA2 0.248 4.196 3.960 -0.019 0.000 0.292 125 G HA3 0.248 4.196 3.960 -0.019 0.000 0.292 125 G C 0.605 175.507 174.900 0.003 0.000 1.020 125 G CA -0.015 45.087 45.100 0.004 0.000 0.808 125 G HN 0.208 nan 8.290 nan 0.000 0.474 126 G N 0.667 109.461 108.800 -0.012 0.000 2.249 126 G HA2 -0.288 3.660 3.960 -0.019 0.000 0.273 126 G HA3 -0.288 3.660 3.960 -0.019 0.000 0.273 126 G C 0.810 175.696 174.900 -0.022 0.000 1.036 126 G CA 0.782 45.873 45.100 -0.016 0.000 0.824 126 G HN 0.484 nan 8.290 nan 0.000 0.504 127 E N -0.586 119.607 120.200 -0.012 0.000 2.130 127 E HA -0.073 4.265 4.350 -0.019 0.000 0.196 127 E C 2.402 178.910 176.600 -0.153 0.000 0.998 127 E CA 1.425 57.816 56.400 -0.015 0.000 0.806 127 E CB -0.100 29.675 29.700 0.126 0.000 0.738 127 E HN 0.688 nan 8.360 nan 0.000 0.459 128 L N -0.873 120.228 121.223 -0.204 0.000 2.857 128 L HA 0.346 4.675 4.340 -0.019 0.000 0.249 128 L C 1.568 178.367 176.870 -0.118 0.000 1.172 128 L CA -0.037 54.659 54.840 -0.240 0.000 0.980 128 L CB 0.333 42.197 42.059 -0.324 0.000 1.299 128 L HN 0.062 nan 8.230 nan 0.000 0.535 129 A N -0.133 122.644 122.820 -0.071 0.000 2.168 129 A HA -0.027 4.281 4.320 -0.019 0.000 0.215 129 A C 1.352 178.920 177.584 -0.026 0.000 1.152 129 A CA 0.943 52.959 52.037 -0.035 0.000 0.716 129 A CB -0.213 18.782 19.000 -0.007 0.000 0.794 129 A HN 0.404 nan 8.150 nan 0.000 0.465 130 N N -0.194 118.486 118.700 -0.033 0.000 2.458 130 N HA 0.295 5.024 4.740 -0.019 0.000 0.274 130 N C 1.132 176.625 175.510 -0.029 0.000 1.242 130 N CA 0.655 53.693 53.050 -0.020 0.000 0.904 130 N CB 0.713 39.195 38.487 -0.009 0.000 1.206 130 N HN 0.393 nan 8.380 nan 0.000 0.510 131 A N 1.454 124.247 122.820 -0.045 0.000 2.024 131 A HA -0.210 4.099 4.320 -0.019 0.000 0.220 131 A C 2.245 179.817 177.584 -0.019 0.000 1.164 131 A CA 1.020 53.032 52.037 -0.041 0.000 0.643 131 A CB -0.362 18.608 19.000 -0.050 0.000 0.806 131 A HN 0.460 nan 8.150 nan 0.000 0.451 132 R N -1.029 119.462 120.500 -0.016 0.000 2.193 132 R HA -0.064 4.265 4.340 -0.019 0.000 0.229 132 R C 0.208 176.508 176.300 0.001 0.000 1.110 132 R CA 0.901 56.998 56.100 -0.006 0.000 0.988 132 R CB -0.189 30.109 30.300 -0.003 0.000 0.871 132 R HN 0.179 nan 8.270 nan 0.000 0.458 136 D N 0.572 121.009 120.400 0.062 0.000 2.149 136 D HA -0.098 4.531 4.640 -0.019 0.000 0.198 136 D C 1.706 178.087 176.300 0.135 0.000 0.990 136 D CA 1.918 55.970 54.000 0.087 0.000 0.839 136 D CB -0.153 40.682 40.800 0.057 0.000 0.948 136 D HN 0.603 nan 8.370 nan 0.000 0.460 137 Q N 0.525 120.388 119.800 0.105 0.000 2.123 137 Q HA -0.018 4.311 4.340 -0.019 0.000 0.199 137 Q C 2.083 178.199 176.000 0.192 0.000 0.966 137 Q CA 1.829 57.712 55.803 0.133 0.000 0.845 137 Q CB -0.704 28.076 28.738 0.069 0.000 0.907 137 Q HN 0.246 nan 8.270 nan 0.000 0.439 138 G N 0.399 109.284 108.800 0.141 0.000 2.418 138 G HA2 -0.209 3.740 3.960 -0.019 0.000 0.217 138 G HA3 -0.209 3.740 3.960 -0.019 0.000 0.217 138 G C 1.427 176.441 174.900 0.189 0.000 1.158 138 G CA 0.947 46.131 45.100 0.140 0.000 0.771 138 G HN 0.413 nan 8.290 nan 0.000 0.545 139 I N -0.906 119.785 120.570 0.202 0.000 2.202 139 I HA -0.117 4.042 4.170 -0.019 0.000 0.242 139 I C 2.416 178.780 176.117 0.412 0.000 1.091 139 I CA 1.020 62.487 61.300 0.278 0.000 1.368 139 I CB -0.291 37.844 38.000 0.224 0.000 1.058 139 I HN 0.229 nan 8.210 nan 0.000 0.410 140 Y N 2.108 122.546 120.300 0.230 0.000 2.114 140 Y HA -0.360 4.178 4.550 -0.019 0.000 0.282 140 Y C 2.194 178.220 175.900 0.211 0.000 1.165 140 Y CA 2.036 60.268 58.100 0.219 0.000 1.148 140 Y CB -0.278 38.258 38.460 0.128 0.000 0.972 140 Y HN 0.203 nan 8.280 nan 0.000 0.504 141 D N -0.357 120.204 120.400 0.268 0.000 2.144 141 D HA -0.209 4.419 4.640 -0.019 0.000 0.199 141 D C 1.994 178.296 176.300 0.003 0.000 0.984 141 D CA 1.427 55.504 54.000 0.128 0.000 0.834 141 D CB -0.787 40.106 40.800 0.155 0.000 0.955 141 D HN 0.450 nan 8.370 nan 0.000 0.465 142 F N 0.414 120.312 119.950 -0.086 0.000 2.069 142 F HA -0.224 4.298 4.527 -0.009 0.000 0.298 142 F C 1.962 177.540 175.800 -0.370 0.000 1.113 142 F CA 1.453 59.303 58.000 -0.249 0.000 1.214 142 F CB -0.313 38.487 39.000 -0.333 0.000 0.978 142 F HN -0.151 nan 8.300 nan 0.000 0.474 143 F N 0.240 120.223 119.950 0.055 0.000 2.259 143 F HA 0.041 4.557 4.527 -0.018 0.000 0.298 143 F C 2.507 178.202 175.800 -0.176 0.000 1.088 143 F CA 0.919 58.895 58.000 -0.040 0.000 1.358 143 F CB -1.297 37.730 39.000 0.046 0.000 1.040 143 F HN 0.061 nan 8.300 nan 0.000 0.505 144 A N 0.189 122.883 122.820 -0.211 0.000 1.902 144 A HA -0.204 4.104 4.320 -0.019 0.000 0.217 144 A C 2.230 179.669 177.584 -0.243 0.000 1.181 144 A CA 1.579 53.421 52.037 -0.326 0.000 0.623 144 A CB -0.606 18.104 19.000 -0.484 0.000 0.818 144 A HN 0.299 nan 8.150 nan 0.000 0.443 145 K N -0.531 119.714 120.400 -0.257 0.000 2.103 145 K HA -0.083 4.226 4.320 -0.019 0.000 0.207 145 K C 1.695 178.123 176.600 -0.286 0.000 1.048 145 K CA 1.518 57.645 56.287 -0.268 0.000 0.930 145 K CB -0.366 31.944 32.500 -0.317 0.000 0.716 145 K HN 0.562 nan 8.250 nan 0.000 0.444 146 I N 0.929 121.315 120.570 -0.305 0.000 2.361 146 I HA -0.243 3.915 4.170 -0.019 0.000 0.251 146 I C 2.404 178.442 176.117 -0.132 0.000 1.133 146 I CA 1.453 62.633 61.300 -0.200 0.000 1.413 146 I CB -0.473 37.499 38.000 -0.048 0.000 1.073 146 I HN 0.298 nan 8.210 nan 0.000 0.424 147 T N -2.423 112.013 114.554 -0.197 0.000 3.088 147 T HA 0.059 4.398 4.350 -0.019 0.000 0.259 147 T C 0.791 175.332 174.700 -0.265 0.000 1.122 147 T CA 0.006 61.885 62.100 -0.368 0.000 1.095 147 T CB -0.290 68.088 68.868 -0.816 0.000 0.930 147 T HN 0.300 nan 8.240 nan 0.000 0.508 148 E N 0.000 120.083 120.200 -0.195 0.000 2.725 148 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 148 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 148 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440