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 2jhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLEVFCEDR LGLTRELLDL LVLRGIDLRG IEIDPIGRIY LNFAELEFES DATA SEQUENCE FSSLMAEIRR IAGVTDVRTV PWMPSEREHL ALSALLEALP EPVLSVDMKS DATA SEQUENCE KVDMANPASC QLFGQKLDRL RNHTAAQLIN GFNFLRWLES EPQDSHNEHV DATA SEQUENCE VINGQNFLME ITPVYLQDEN DQHVLTXAVV MLRSTIRMGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.033 176.300 -0.445 0.000 1.140 1 M CA 0.000 55.108 55.300 -0.320 0.000 0.988 1 M CB 0.000 32.390 32.600 -0.351 0.000 1.302 2 R N 3.851 124.181 120.500 -0.285 0.000 2.480 2 R HA 0.798 5.140 4.340 0.004 0.000 0.306 2 R C -1.436 174.797 176.300 -0.112 0.000 0.958 2 R CA -0.540 55.438 56.100 -0.204 0.000 0.861 2 R CB 1.912 32.158 30.300 -0.091 0.000 1.171 2 R HN 0.653 nan 8.270 nan 0.000 0.445 3 L N 1.675 122.862 121.223 -0.060 0.000 2.331 3 L HA 0.502 4.845 4.340 0.004 0.000 0.275 3 L C -0.054 176.810 176.870 -0.011 0.000 1.022 3 L CA -0.647 54.214 54.840 0.035 0.000 0.812 3 L CB 1.867 44.010 42.059 0.140 0.000 1.257 3 L HN 0.597 nan 8.230 nan 0.000 0.435 4 E N 1.858 121.993 120.200 -0.107 0.000 2.165 4 E HA 0.486 4.839 4.350 0.004 0.000 0.266 4 E C -1.719 174.628 176.600 -0.422 0.000 0.889 4 E CA -0.608 55.531 56.400 -0.436 0.000 0.756 4 E CB 2.107 31.485 29.700 -0.538 0.000 1.131 4 E HN 0.307 nan 8.360 nan 0.000 0.411 5 V N 5.527 125.148 119.914 -0.488 0.000 2.417 5 V HA 0.402 4.524 4.120 0.004 0.000 0.291 5 V C -0.654 175.204 176.094 -0.394 0.000 1.024 5 V CA -0.635 61.504 62.300 -0.269 0.000 0.861 5 V CB 0.732 32.477 31.823 -0.130 0.000 0.985 5 V HN 0.564 nan 8.190 nan 0.000 0.436 6 F N 3.960 123.849 119.950 -0.101 0.000 2.422 6 F HA 0.752 5.281 4.527 0.004 0.000 0.333 6 F C 0.502 176.269 175.800 -0.056 0.000 1.095 6 F CA -0.423 57.527 58.000 -0.083 0.000 1.038 6 F CB 1.554 40.515 39.000 -0.064 0.000 1.156 6 F HN 0.715 nan 8.300 nan 0.000 0.483 7 C N 0.608 119.981 119.300 0.122 0.000 3.285 7 C HA 0.629 5.092 4.460 0.004 0.000 0.325 7 C C -0.593 174.428 174.990 0.050 0.000 1.304 7 C CA -1.212 57.842 59.018 0.061 0.000 1.319 7 C CB 1.180 28.930 27.740 0.017 0.000 1.640 7 C HN 0.923 nan 8.230 nan 0.000 0.477 8 E N 0.842 121.063 120.200 0.034 0.000 2.385 8 E HA 0.297 4.650 4.350 0.004 0.000 0.254 8 E C -0.833 175.778 176.600 0.019 0.000 1.228 8 E CA -0.278 56.138 56.400 0.026 0.000 0.956 8 E CB 0.427 30.138 29.700 0.019 0.000 1.116 8 E HN 0.736 nan 8.360 nan 0.000 0.507 9 D N 0.896 121.306 120.400 0.016 0.000 2.545 9 D HA 0.089 4.731 4.640 0.004 0.000 0.227 9 D C -0.150 176.156 176.300 0.010 0.000 1.150 9 D CA -0.204 53.804 54.000 0.013 0.000 1.046 9 D CB -0.492 40.316 40.800 0.014 0.000 1.098 9 D HN 0.388 nan 8.370 nan 0.000 0.502 10 R N 0.415 120.920 120.500 0.008 0.000 2.621 10 R HA 0.470 4.813 4.340 0.004 0.000 0.292 10 R C -0.380 175.923 176.300 0.005 0.000 0.969 10 R CA -1.032 55.071 56.100 0.006 0.000 0.887 10 R CB 1.387 31.691 30.300 0.005 0.000 1.180 10 R HN 0.145 nan 8.270 nan 0.000 0.450 11 L N 3.565 124.791 121.223 0.005 0.000 2.559 11 L HA 0.124 4.467 4.340 0.004 0.000 0.274 11 L C 0.827 177.698 176.870 0.003 0.000 1.205 11 L CA 2.028 56.870 54.840 0.004 0.000 0.907 11 L CB 0.547 42.608 42.059 0.004 0.000 1.153 11 L HN 1.192 nan 8.230 nan 0.000 0.490 12 G N 3.413 112.215 108.800 0.003 0.000 2.176 12 G HA2 -0.320 3.643 3.960 0.004 0.000 0.253 12 G HA3 -0.320 3.643 3.960 0.004 0.000 0.253 12 G C 0.709 175.610 174.900 0.001 0.000 0.979 12 G CA 0.442 45.544 45.100 0.002 0.000 0.641 12 G HN 0.638 nan 8.290 nan 0.000 0.530 13 L N 0.169 121.392 121.223 0.001 0.000 2.109 13 L HA 0.058 4.401 4.340 0.004 0.000 0.207 13 L C 2.884 179.754 176.870 -0.001 0.000 1.086 13 L CA 2.392 57.232 54.840 -0.000 0.000 0.760 13 L CB -0.267 41.791 42.059 -0.000 0.000 0.910 13 L HN 0.270 nan 8.230 nan 0.000 0.437 14 T N -0.777 113.779 114.554 0.002 0.000 2.777 14 T HA -0.218 4.135 4.350 0.004 0.000 0.266 14 T C 1.885 176.589 174.700 0.006 0.000 1.040 14 T CA 1.494 63.597 62.100 0.005 0.000 1.141 14 T CB -0.157 68.717 68.868 0.009 0.000 0.868 14 T HN 0.220 nan 8.240 nan 0.000 0.444 15 R N 1.450 121.952 120.500 0.004 0.000 2.073 15 R HA -0.036 4.306 4.340 0.004 0.000 0.234 15 R C 2.256 178.555 176.300 -0.002 0.000 1.134 15 R CA 1.700 57.801 56.100 0.002 0.000 0.952 15 R CB -0.380 29.921 30.300 0.002 0.000 0.850 15 R HN 0.423 nan 8.270 nan 0.000 0.433 16 E N -0.262 119.935 120.200 -0.004 0.000 2.150 16 E HA -0.143 4.209 4.350 0.004 0.000 0.193 16 E C 1.890 178.483 176.600 -0.011 0.000 0.985 16 E CA 1.066 57.461 56.400 -0.007 0.000 0.814 16 E CB -0.010 29.686 29.700 -0.007 0.000 0.752 16 E HN 0.371 nan 8.360 nan 0.000 0.466 17 L N 0.472 121.691 121.223 -0.007 0.000 2.027 17 L HA -0.192 4.151 4.340 0.004 0.000 0.206 17 L C 2.470 179.334 176.870 -0.011 0.000 1.074 17 L CA 0.825 55.660 54.840 -0.008 0.000 0.745 17 L CB -0.289 41.772 42.059 0.003 0.000 0.898 17 L HN 0.232 nan 8.230 nan 0.000 0.433 18 L N -0.673 120.549 121.223 -0.002 0.000 2.083 18 L HA -0.227 4.116 4.340 0.004 0.000 0.209 18 L C 2.244 179.104 176.870 -0.017 0.000 1.083 18 L CA 1.036 55.874 54.840 -0.004 0.000 0.752 18 L CB -0.770 41.293 42.059 0.007 0.000 0.899 18 L HN 0.312 nan 8.230 nan 0.000 0.433 19 D N 0.300 120.691 120.400 -0.015 0.000 2.123 19 D HA -0.207 4.436 4.640 0.004 0.000 0.196 19 D C 2.082 178.363 176.300 -0.031 0.000 0.992 19 D CA 1.182 55.170 54.000 -0.019 0.000 0.833 19 D CB -0.161 40.630 40.800 -0.016 0.000 0.954 19 D HN 0.150 nan 8.370 nan 0.000 0.455 20 L N 0.827 122.028 121.223 -0.035 0.000 2.017 20 L HA -0.111 4.231 4.340 0.004 0.000 0.208 20 L C 2.239 179.064 176.870 -0.075 0.000 1.073 20 L CA 1.349 56.160 54.840 -0.049 0.000 0.745 20 L CB -0.669 41.362 42.059 -0.046 0.000 0.894 20 L HN 0.019 nan 8.230 nan 0.000 0.432 21 L N -1.623 119.545 121.223 -0.092 0.000 2.012 21 L HA -0.250 4.093 4.340 0.004 0.000 0.210 21 L C 2.463 179.272 176.870 -0.101 0.000 1.073 21 L CA 1.354 56.110 54.840 -0.140 0.000 0.748 21 L CB -0.889 41.085 42.059 -0.143 0.000 0.891 21 L HN 0.146 nan 8.230 nan 0.000 0.431 22 V N -0.016 119.862 119.914 -0.061 0.000 2.295 22 V HA -0.293 3.830 4.120 0.004 0.000 0.246 22 V C 2.412 178.480 176.094 -0.043 0.000 1.049 22 V CA 1.742 64.016 62.300 -0.043 0.000 1.024 22 V CB -0.490 31.317 31.823 -0.026 0.000 0.648 22 V HN 0.344 nan 8.190 nan 0.000 0.447 23 L N 0.202 121.399 121.223 -0.043 0.000 2.127 23 L HA -0.096 4.247 4.340 0.004 0.000 0.211 23 L C 2.189 179.034 176.870 -0.042 0.000 1.089 23 L CA 1.905 56.722 54.840 -0.037 0.000 0.757 23 L CB -0.600 41.438 42.059 -0.035 0.000 0.899 23 L HN 0.143 nan 8.230 nan 0.000 0.434 24 R N -0.038 120.426 120.500 -0.060 0.000 2.334 24 R HA 0.308 4.650 4.340 0.004 0.000 0.220 24 R C 1.236 177.498 176.300 -0.063 0.000 0.917 24 R CA 0.604 56.665 56.100 -0.065 0.000 1.073 24 R CB -0.574 29.672 30.300 -0.091 0.000 1.056 24 R HN 0.521 nan 8.270 nan 0.000 0.506 25 G N 1.364 110.132 108.800 -0.053 0.000 2.148 25 G HA2 -0.267 3.696 3.960 0.004 0.000 0.254 25 G HA3 -0.267 3.696 3.960 0.004 0.000 0.254 25 G C 0.161 175.033 174.900 -0.048 0.000 0.981 25 G CA -0.017 45.059 45.100 -0.039 0.000 0.670 25 G HN 0.311 nan 8.290 nan 0.000 0.528 26 I N 1.441 121.958 120.570 -0.089 0.000 2.331 26 I HA 0.302 4.475 4.170 0.004 0.000 0.292 26 I C -0.573 175.503 176.117 -0.068 0.000 0.998 26 I CA -0.726 60.500 61.300 -0.123 0.000 1.267 26 I CB 1.165 38.967 38.000 -0.330 0.000 1.386 26 I HN -0.069 nan 8.210 nan 0.000 0.476 27 D N 6.983 127.383 120.400 0.001 0.000 2.317 27 D HA 0.246 4.888 4.640 0.004 0.000 0.234 27 D C -0.334 176.021 176.300 0.092 0.000 1.112 27 D CA -0.413 53.608 54.000 0.034 0.000 0.840 27 D CB 2.250 43.073 40.800 0.039 0.000 1.078 27 D HN 0.238 nan 8.370 nan 0.000 0.486 28 L N 3.146 124.419 121.223 0.083 0.000 2.367 28 L HA 0.137 4.480 4.340 0.004 0.000 0.275 28 L C 1.294 178.232 176.870 0.114 0.000 1.129 28 L CA 0.227 55.147 54.840 0.134 0.000 0.839 28 L CB 0.535 42.652 42.059 0.095 0.000 1.133 28 L HN 0.288 nan 8.230 nan 0.000 0.453 29 R N 3.339 123.917 120.500 0.131 0.000 2.254 29 R HA 0.401 4.744 4.340 0.004 0.000 0.193 29 R C 0.133 176.476 176.300 0.071 0.000 0.929 29 R CA 0.283 56.434 56.100 0.085 0.000 1.038 29 R CB 0.637 30.982 30.300 0.074 0.000 1.009 29 R HN 0.802 nan 8.270 nan 0.000 0.512 30 G N 1.015 109.866 108.800 0.086 0.000 2.691 30 G HA2 0.445 4.407 3.960 0.004 0.000 0.298 30 G HA3 0.445 4.407 3.960 0.004 0.000 0.298 30 G C -1.940 173.015 174.900 0.091 0.000 1.471 30 G CA -0.582 44.562 45.100 0.073 0.000 0.912 30 G HN 0.068 nan 8.290 nan 0.000 0.553 31 I N 0.181 120.800 120.570 0.081 0.000 2.569 31 I HA 0.699 4.872 4.170 0.004 0.000 0.290 31 I C -0.933 175.236 176.117 0.087 0.000 1.088 31 I CA -0.709 60.647 61.300 0.093 0.000 1.047 31 I CB 2.001 40.049 38.000 0.079 0.000 1.237 31 I HN 0.558 nan 8.210 nan 0.000 0.421 32 E N 7.048 127.323 120.200 0.125 0.000 2.277 32 E HA 0.633 4.985 4.350 0.004 0.000 0.266 32 E C -1.357 175.350 176.600 0.177 0.000 0.901 32 E CA -0.860 55.618 56.400 0.130 0.000 0.782 32 E CB 3.181 32.940 29.700 0.098 0.000 1.228 32 E HN 0.494 nan 8.360 nan 0.000 0.424 33 I N 1.292 121.941 120.570 0.132 0.000 2.533 33 I HA 0.217 4.390 4.170 0.004 0.000 0.290 33 I C -1.039 175.143 176.117 0.107 0.000 1.056 33 I CA -0.727 60.633 61.300 0.100 0.000 1.057 33 I CB 1.934 39.965 38.000 0.052 0.000 1.240 33 I HN 0.347 nan 8.210 nan 0.000 0.423 34 D N 8.330 128.795 120.400 0.108 0.000 2.373 34 D HA 0.283 4.926 4.640 0.004 0.000 0.227 34 D C -1.509 174.821 176.300 0.049 0.000 1.091 34 D CA -2.085 51.972 54.000 0.095 0.000 0.840 34 D CB 1.966 42.849 40.800 0.137 0.000 1.060 34 D HN 0.197 nan 8.370 nan 0.000 0.502 35 P HA -0.230 nan 4.420 nan 0.000 0.218 35 P C 1.763 179.083 177.300 0.034 0.000 1.147 35 P CA 1.022 64.142 63.100 0.033 0.000 0.827 35 P CB -0.037 31.682 31.700 0.032 0.000 0.778 36 I N -1.087 119.509 120.570 0.043 0.000 2.394 36 I HA 0.140 4.313 4.170 0.004 0.000 0.251 36 I C 1.701 177.847 176.117 0.048 0.000 1.136 36 I CA 1.840 63.169 61.300 0.048 0.000 1.425 36 I CB -1.459 36.579 38.000 0.063 0.000 1.079 36 I HN 0.248 nan 8.210 nan 0.000 0.425 37 G N -0.174 108.646 108.800 0.033 0.000 2.334 37 G HA2 0.231 4.194 3.960 0.004 0.000 0.222 37 G HA3 0.231 4.194 3.960 0.004 0.000 0.222 37 G C -0.181 174.701 174.900 -0.029 0.000 1.077 37 G CA -0.200 44.916 45.100 0.027 0.000 0.861 37 G HN 0.735 nan 8.290 nan 0.000 0.508 38 R N -0.338 120.099 120.500 -0.105 0.000 2.564 38 R HA 0.708 5.051 4.340 0.004 0.000 0.284 38 R C -0.660 175.451 176.300 -0.315 0.000 1.031 38 R CA -0.739 55.159 56.100 -0.336 0.000 0.904 38 R CB 2.182 32.192 30.300 -0.483 0.000 1.199 38 R HN 0.183 nan 8.270 nan 0.000 0.443 39 I N 3.317 123.635 120.570 -0.420 0.000 2.418 39 I HA 0.357 4.529 4.170 0.004 0.000 0.287 39 I C -0.961 174.926 176.117 -0.382 0.000 1.008 39 I CA -0.891 60.261 61.300 -0.247 0.000 1.104 39 I CB 1.248 39.177 38.000 -0.119 0.000 1.264 39 I HN 0.465 nan 8.210 nan 0.000 0.438 40 Y N 6.264 126.526 120.300 -0.063 0.000 2.342 40 Y HA 0.631 5.183 4.550 0.004 0.000 0.334 40 Y C -0.211 175.686 175.900 -0.005 0.000 1.067 40 Y CA -0.725 57.345 58.100 -0.051 0.000 1.128 40 Y CB 1.383 39.814 38.460 -0.048 0.000 1.200 40 Y HN 0.301 nan 8.280 nan 0.000 0.464 41 L N 3.562 124.875 121.223 0.149 0.000 2.381 41 L HA 0.452 4.794 4.340 0.004 0.000 0.274 41 L C -0.793 176.099 176.870 0.036 0.000 0.988 41 L CA -0.799 54.137 54.840 0.160 0.000 0.824 41 L CB 1.752 43.982 42.059 0.285 0.000 1.263 41 L HN 0.587 nan 8.230 nan 0.000 0.410 42 N N 3.956 122.690 118.700 0.057 0.000 2.407 42 N HA 0.682 5.425 4.740 0.004 0.000 0.277 42 N C -1.336 174.203 175.510 0.048 0.000 0.995 42 N CA -0.274 52.731 53.050 -0.075 0.000 0.903 42 N CB 1.060 39.545 38.487 -0.003 0.000 1.218 42 N HN 0.403 nan 8.380 nan 0.000 0.487 43 F N 0.464 120.440 119.950 0.044 0.000 2.741 43 F HA 0.776 5.305 4.527 0.003 0.000 0.313 43 F C -0.376 175.443 175.800 0.032 0.000 1.153 43 F CA -1.610 56.412 58.000 0.037 0.000 0.931 43 F CB 0.251 39.275 39.000 0.039 0.000 1.335 43 F HN 0.352 nan 8.300 nan 0.000 0.460 44 A N 0.192 123.185 122.820 0.288 0.000 2.425 44 A HA 0.511 4.834 4.320 0.004 0.000 0.242 44 A C 0.457 178.163 177.584 0.203 0.000 1.077 44 A CA 0.221 52.356 52.037 0.165 0.000 0.781 44 A CB -0.652 18.423 19.000 0.124 0.000 1.020 44 A HN 1.550 nan 8.150 nan 0.000 0.494 45 E N 1.022 121.275 120.200 0.089 0.000 2.694 45 E HA 0.267 4.620 4.350 0.004 0.000 0.250 45 E C -0.297 176.378 176.600 0.124 0.000 0.963 45 E CA 0.058 56.498 56.400 0.068 0.000 0.949 45 E CB -0.384 29.324 29.700 0.014 0.000 0.911 45 E HN 0.523 nan 8.360 nan 0.000 0.500 46 L N 2.411 123.737 121.223 0.171 0.000 2.395 46 L HA 0.499 4.841 4.340 0.004 0.000 0.269 46 L C 1.425 178.356 176.870 0.101 0.000 1.133 46 L CA 0.039 54.978 54.840 0.165 0.000 0.812 46 L CB 0.890 43.108 42.059 0.265 0.000 1.125 46 L HN 0.888 nan 8.230 nan 0.000 0.452 47 E N 1.898 122.151 120.200 0.089 0.000 2.438 47 E HA 0.271 4.624 4.350 0.004 0.000 0.261 47 E C 1.364 178.034 176.600 0.117 0.000 1.103 47 E CA 0.552 56.996 56.400 0.074 0.000 0.959 47 E CB -0.417 29.319 29.700 0.060 0.000 0.958 47 E HN 0.607 nan 8.360 nan 0.000 0.447 48 F N 0.264 120.274 119.950 0.099 0.000 2.120 48 F HA 0.105 4.635 4.527 0.004 0.000 0.300 48 F C 2.660 178.588 175.800 0.214 0.000 1.095 48 F CA 3.354 61.449 58.000 0.158 0.000 1.249 48 F CB -1.547 37.514 39.000 0.102 0.000 0.995 48 F HN 0.910 nan 8.300 nan 0.000 0.480 49 E N 0.017 120.293 120.200 0.127 0.000 2.028 49 E HA -0.165 4.187 4.350 0.004 0.000 0.191 49 E C 2.156 178.802 176.600 0.077 0.000 0.988 49 E CA 1.446 57.898 56.400 0.086 0.000 0.799 49 E CB -1.566 28.166 29.700 0.053 0.000 0.755 49 E HN 0.640 nan 8.360 nan 0.000 0.447 50 S N 0.084 115.835 115.700 0.085 0.000 2.419 50 S HA -0.085 4.387 4.470 0.004 0.000 0.235 50 S C 1.797 176.454 174.600 0.095 0.000 1.019 50 S CA 1.208 59.447 58.200 0.065 0.000 0.982 50 S CB -0.460 62.778 63.200 0.062 0.000 0.789 50 S HN 0.588 nan 8.310 nan 0.000 0.490 51 F N 2.552 122.521 119.950 0.032 0.000 2.084 51 F HA -0.075 4.455 4.527 0.004 0.000 0.296 51 F C 2.612 178.436 175.800 0.041 0.000 1.111 51 F CA 1.582 59.614 58.000 0.054 0.000 1.224 51 F CB -0.986 38.051 39.000 0.062 0.000 0.991 51 F HN 0.208 nan 8.300 nan 0.000 0.471 52 S N -0.561 114.959 115.700 -0.301 0.000 2.406 52 S HA -0.143 4.329 4.470 0.004 0.000 0.228 52 S C 2.259 176.696 174.600 -0.272 0.000 1.020 52 S CA 1.486 59.438 58.200 -0.413 0.000 0.965 52 S CB -0.877 62.259 63.200 -0.107 0.000 0.798 52 S HN 0.625 nan 8.310 nan 0.000 0.488 53 S N 0.799 116.406 115.700 -0.155 0.000 2.446 53 S HA 0.053 4.526 4.470 0.004 0.000 0.225 53 S C 1.804 176.332 174.600 -0.120 0.000 1.016 53 S CA 0.714 58.849 58.200 -0.108 0.000 0.943 53 S CB -0.570 62.594 63.200 -0.060 0.000 0.786 53 S HN 0.443 nan 8.310 nan 0.000 0.508 54 L N 1.324 122.462 121.223 -0.142 0.000 1.994 54 L HA 0.018 4.361 4.340 0.004 0.000 0.208 54 L C 2.522 179.306 176.870 -0.142 0.000 1.071 54 L CA 1.765 56.530 54.840 -0.124 0.000 0.745 54 L CB -0.643 41.360 42.059 -0.093 0.000 0.892 54 L HN 0.179 nan 8.230 nan 0.000 0.431 55 M N -0.196 119.254 119.600 -0.249 0.000 2.088 55 M HA -0.263 4.220 4.480 0.004 0.000 0.256 55 M C 2.484 178.704 176.300 -0.133 0.000 1.071 55 M CA 2.174 57.343 55.300 -0.219 0.000 1.097 55 M CB -1.905 30.459 32.600 -0.393 0.000 1.315 55 M HN 0.478 nan 8.290 nan 0.000 0.406 56 A N -0.503 122.233 122.820 -0.140 0.000 1.940 56 A HA -0.232 4.091 4.320 0.004 0.000 0.219 56 A C 2.146 179.691 177.584 -0.065 0.000 1.176 56 A CA 2.200 54.184 52.037 -0.088 0.000 0.631 56 A CB -0.795 18.156 19.000 -0.082 0.000 0.814 56 A HN 0.646 nan 8.150 nan 0.000 0.446 57 E N -0.292 119.867 120.200 -0.069 0.000 2.072 57 E HA -0.096 4.257 4.350 0.004 0.000 0.190 57 E C 1.850 178.426 176.600 -0.041 0.000 0.982 57 E CA 0.925 57.293 56.400 -0.052 0.000 0.803 57 E CB -0.239 29.427 29.700 -0.057 0.000 0.755 57 E HN 0.625 nan 8.360 nan 0.000 0.453 58 I N 0.779 121.324 120.570 -0.042 0.000 2.208 58 I HA -0.301 3.872 4.170 0.004 0.000 0.245 58 I C 2.626 178.734 176.117 -0.016 0.000 1.097 58 I CA 1.213 62.498 61.300 -0.025 0.000 1.363 58 I CB -0.264 37.727 38.000 -0.016 0.000 1.051 58 I HN 0.110 nan 8.210 nan 0.000 0.413 59 R N 0.349 120.837 120.500 -0.021 0.000 2.193 59 R HA -0.114 4.228 4.340 0.004 0.000 0.229 59 R C 2.260 178.552 176.300 -0.013 0.000 1.110 59 R CA 0.958 57.050 56.100 -0.012 0.000 0.988 59 R CB -0.153 30.135 30.300 -0.019 0.000 0.871 59 R HN 0.410 nan 8.270 nan 0.000 0.458 60 R N 0.138 120.626 120.500 -0.019 0.000 2.193 60 R HA 0.107 4.450 4.340 0.004 0.000 0.213 60 R C 0.664 176.957 176.300 -0.013 0.000 1.055 60 R CA 0.236 56.326 56.100 -0.017 0.000 0.995 60 R CB 0.030 30.318 30.300 -0.021 0.000 0.893 60 R HN 0.137 nan 8.270 nan 0.000 0.459 61 I N 2.274 122.837 120.570 -0.012 0.000 2.752 61 I HA -0.076 4.097 4.170 0.004 0.000 0.289 61 I C 0.667 176.782 176.117 -0.005 0.000 1.197 61 I CA -0.177 61.118 61.300 -0.009 0.000 1.432 61 I CB 0.410 38.405 38.000 -0.009 0.000 1.359 61 I HN 0.130 nan 8.210 nan 0.000 0.571 62 A N 5.205 128.022 122.820 -0.004 0.000 2.545 62 A HA 0.395 4.718 4.320 0.004 0.000 0.253 62 A C 1.234 178.818 177.584 0.001 0.000 1.074 62 A CA 0.641 52.677 52.037 -0.002 0.000 0.760 62 A CB -0.253 18.745 19.000 -0.003 0.000 1.005 62 A HN 1.236 nan 8.150 nan 0.000 0.506 63 G N 1.325 110.127 108.800 0.004 0.000 2.234 63 G HA2 -0.179 3.784 3.960 0.004 0.000 0.235 63 G HA3 -0.179 3.784 3.960 0.004 0.000 0.235 63 G C 0.247 175.156 174.900 0.016 0.000 0.997 63 G CA 0.021 45.126 45.100 0.008 0.000 0.623 63 G HN 1.378 nan 8.290 nan 0.000 0.514 64 V N 2.377 122.300 119.914 0.015 0.000 2.488 64 V HA 0.497 4.620 4.120 0.004 0.000 0.277 64 V C 1.707 177.821 176.094 0.033 0.000 1.046 64 V CA 1.072 63.389 62.300 0.028 0.000 0.986 64 V CB 1.336 33.170 31.823 0.019 0.000 0.989 64 V HN 0.710 nan 8.190 nan 0.000 0.475 65 T N -0.423 114.167 114.554 0.059 0.000 3.014 65 T HA 0.224 4.577 4.350 0.004 0.000 0.250 65 T C 0.229 174.945 174.700 0.027 0.000 1.060 65 T CA 0.192 62.313 62.100 0.034 0.000 1.040 65 T CB 0.282 69.163 68.868 0.023 0.000 0.971 65 T HN 0.608 nan 8.240 nan 0.000 0.497 66 D N -0.506 119.951 120.400 0.095 0.000 2.912 66 D HA 0.417 5.060 4.640 0.004 0.000 0.263 66 D C -1.830 174.618 176.300 0.246 0.000 1.152 66 D CA -0.389 53.678 54.000 0.111 0.000 0.728 66 D CB 1.763 42.545 40.800 -0.029 0.000 1.337 66 D HN 0.201 nan 8.370 nan 0.000 0.435 67 V N -0.207 119.821 119.914 0.190 0.000 3.049 67 V HA 0.919 5.041 4.120 0.004 0.000 0.309 67 V C -0.494 175.706 176.094 0.177 0.000 1.148 67 V CA -1.025 61.376 62.300 0.168 0.000 0.990 67 V CB 2.017 33.883 31.823 0.072 0.000 1.039 67 V HN 0.798 nan 8.190 nan 0.000 0.430 68 R N -0.133 120.468 120.500 0.169 0.000 2.764 68 R HA 0.747 5.090 4.340 0.004 0.000 0.270 68 R C -0.547 175.827 176.300 0.122 0.000 1.014 68 R CA -0.427 55.765 56.100 0.153 0.000 0.904 68 R CB 1.664 32.066 30.300 0.170 0.000 1.236 68 R HN 0.811 nan 8.270 nan 0.000 0.466 69 T N -0.777 113.858 114.554 0.135 0.000 2.907 69 T HA 0.433 4.786 4.350 0.004 0.000 0.298 69 T C -0.001 174.690 174.700 -0.016 0.000 1.017 69 T CA -0.567 61.569 62.100 0.060 0.000 1.118 69 T CB 1.353 70.232 68.868 0.019 0.000 0.948 69 T HN 0.349 nan 8.240 nan 0.000 0.531 70 V N 4.388 124.261 119.914 -0.069 0.000 2.962 70 V HA 0.517 4.640 4.120 0.004 0.000 0.313 70 V C -1.664 174.270 176.094 -0.268 0.000 1.099 70 V CA -2.209 60.004 62.300 -0.145 0.000 0.971 70 V CB 2.569 34.374 31.823 -0.029 0.000 1.028 70 V HN 0.856 nan 8.190 nan 0.000 0.430 71 P HA 0.065 nan 4.420 nan 0.000 0.229 71 P C -0.670 176.453 177.300 -0.294 0.000 1.160 71 P CA 0.851 63.619 63.100 -0.554 0.000 0.777 71 P CB 0.102 31.196 31.700 -1.010 0.000 0.814 72 W N -1.908 119.347 121.300 -0.074 0.000 3.137 72 W HA 0.528 5.190 4.660 0.003 0.000 0.324 72 W C -0.656 175.768 176.519 -0.159 0.000 1.253 72 W CA -1.317 55.955 57.345 -0.121 0.000 1.183 72 W CB -0.136 29.233 29.460 -0.152 0.000 1.424 72 W HN -0.403 nan 8.180 nan 0.000 0.566 73 M N 2.321 121.962 119.600 0.067 0.000 2.245 73 M HA 0.131 4.614 4.480 0.004 0.000 0.330 73 M C -1.384 174.827 176.300 -0.148 0.000 1.098 73 M CA -2.032 53.206 55.300 -0.104 0.000 1.172 73 M CB 0.117 32.683 32.600 -0.057 0.000 1.467 73 M HN 0.260 nan 8.290 nan 0.000 0.454 74 P HA -0.185 nan 4.420 nan 0.000 0.216 74 P C 1.396 178.600 177.300 -0.160 0.000 1.154 74 P CA 2.062 65.009 63.100 -0.255 0.000 0.865 74 P CB -0.123 31.397 31.700 -0.301 0.000 0.789 75 S N -0.861 114.762 115.700 -0.128 0.000 2.419 75 S HA -0.166 4.306 4.470 0.004 0.000 0.233 75 S C 1.727 176.243 174.600 -0.141 0.000 1.016 75 S CA 1.135 59.284 58.200 -0.086 0.000 0.974 75 S CB -1.006 62.177 63.200 -0.028 0.000 0.786 75 S HN 0.303 nan 8.310 nan 0.000 0.492 76 E N 0.681 120.749 120.200 -0.221 0.000 2.400 76 E HA 0.107 4.460 4.350 0.004 0.000 0.195 76 E C 2.171 178.346 176.600 -0.708 0.000 1.012 76 E CA -0.145 55.950 56.400 -0.509 0.000 0.875 76 E CB -0.071 29.483 29.700 -0.244 0.000 0.859 76 E HN 0.499 nan 8.360 nan 0.000 0.498 77 R N 1.641 121.800 120.500 -0.569 0.000 2.080 77 R HA -0.204 4.139 4.340 0.004 0.000 0.236 77 R C 1.757 177.597 176.300 -0.766 0.000 1.137 77 R CA 1.729 57.261 56.100 -0.946 0.000 0.943 77 R CB 0.066 29.880 30.300 -0.809 0.000 0.846 77 R HN 0.164 nan 8.270 nan 0.000 0.431 78 E N -1.104 118.811 120.200 -0.475 0.000 2.072 78 E HA -0.192 4.161 4.350 0.004 0.000 0.190 78 E C 1.835 178.303 176.600 -0.220 0.000 0.982 78 E CA 1.347 57.563 56.400 -0.306 0.000 0.803 78 E CB -0.179 29.412 29.700 -0.181 0.000 0.755 78 E HN 0.658 nan 8.360 nan 0.000 0.453 79 H N 0.052 119.017 119.070 -0.175 0.000 2.491 79 H HA -0.049 4.509 4.556 0.004 0.000 0.290 79 H C 1.711 176.960 175.328 -0.132 0.000 1.050 79 H CA 0.785 56.757 56.048 -0.128 0.000 1.309 79 H CB -0.159 29.545 29.762 -0.096 0.000 1.392 79 H HN 0.051 nan 8.280 nan 0.000 0.554 80 L N 0.402 121.459 121.223 -0.278 0.000 2.240 80 L HA 0.253 4.596 4.340 0.004 0.000 0.211 80 L C 2.541 179.306 176.870 -0.175 0.000 1.106 80 L CA 1.329 56.064 54.840 -0.176 0.000 0.793 80 L CB -1.181 40.704 42.059 -0.291 0.000 0.927 80 L HN 0.552 nan 8.230 nan 0.000 0.446 81 A N -1.186 121.477 122.820 -0.261 0.000 1.897 81 A HA -0.109 4.214 4.320 0.004 0.000 0.215 81 A C 2.103 179.628 177.584 -0.099 0.000 1.181 81 A CA 1.051 52.968 52.037 -0.200 0.000 0.620 81 A CB -0.540 18.312 19.000 -0.246 0.000 0.821 81 A HN 0.258 nan 8.150 nan 0.000 0.443 82 L N 0.057 121.235 121.223 -0.076 0.000 2.012 82 L HA -0.125 4.218 4.340 0.004 0.000 0.210 82 L C 2.801 179.664 176.870 -0.012 0.000 1.073 82 L CA 2.163 56.985 54.840 -0.030 0.000 0.748 82 L CB -1.265 40.788 42.059 -0.011 0.000 0.891 82 L HN 0.332 nan 8.230 nan 0.000 0.431 83 S N -0.724 114.979 115.700 0.004 0.000 2.359 83 S HA -0.219 4.253 4.470 0.004 0.000 0.224 83 S C 2.128 176.730 174.600 0.004 0.000 1.035 83 S CA 1.181 59.389 58.200 0.014 0.000 1.018 83 S CB -0.400 62.825 63.200 0.040 0.000 0.876 83 S HN 0.537 nan 8.310 nan 0.000 0.448 84 A N 1.852 124.668 122.820 -0.006 0.000 1.873 84 A HA -0.168 4.155 4.320 0.004 0.000 0.218 84 A C 2.195 179.776 177.584 -0.005 0.000 1.193 84 A CA 2.043 54.079 52.037 -0.002 0.000 0.629 84 A CB -0.945 18.049 19.000 -0.010 0.000 0.826 84 A HN 0.572 nan 8.150 nan 0.000 0.447 85 L N -1.453 119.762 121.223 -0.013 0.000 2.093 85 L HA 0.008 4.351 4.340 0.004 0.000 0.208 85 L C 2.121 178.985 176.870 -0.011 0.000 1.085 85 L CA 1.735 56.567 54.840 -0.012 0.000 0.755 85 L CB -0.930 41.120 42.059 -0.016 0.000 0.904 85 L HN 0.261 nan 8.230 nan 0.000 0.435 86 L N -0.348 120.872 121.223 -0.006 0.000 2.141 86 L HA -0.092 4.251 4.340 0.004 0.000 0.209 86 L C 2.593 179.460 176.870 -0.005 0.000 1.094 86 L CA 1.246 56.084 54.840 -0.004 0.000 0.763 86 L CB -0.579 41.486 42.059 0.010 0.000 0.908 86 L HN 0.391 nan 8.230 nan 0.000 0.437 87 E N -0.104 120.096 120.200 0.001 0.000 2.216 87 E HA -0.109 4.244 4.350 0.004 0.000 0.192 87 E C 2.269 178.869 176.600 -0.001 0.000 0.988 87 E CA 0.793 57.196 56.400 0.004 0.000 0.834 87 E CB -0.032 29.675 29.700 0.011 0.000 0.772 87 E HN 0.480 nan 8.360 nan 0.000 0.479 88 A N 1.265 124.082 122.820 -0.005 0.000 1.968 88 A HA -0.037 4.286 4.320 0.004 0.000 0.217 88 A C 1.127 178.701 177.584 -0.016 0.000 1.169 88 A CA 0.153 52.186 52.037 -0.007 0.000 0.638 88 A CB -0.519 18.478 19.000 -0.006 0.000 0.812 88 A HN 0.140 nan 8.150 nan 0.000 0.446 89 L N 1.280 122.484 121.223 -0.030 0.000 2.806 89 L HA -0.067 4.276 4.340 0.004 0.000 0.282 89 L C -1.028 175.819 176.870 -0.038 0.000 1.166 89 L CA -0.720 54.088 54.840 -0.052 0.000 0.969 89 L CB 0.053 42.056 42.059 -0.093 0.000 1.304 89 L HN 0.307 nan 8.230 nan 0.000 0.474 90 P HA -0.084 nan 4.420 nan 0.000 0.225 90 P C 0.385 177.681 177.300 -0.007 0.000 1.148 90 P CA 1.343 64.435 63.100 -0.014 0.000 0.779 90 P CB 0.144 31.838 31.700 -0.010 0.000 0.780 91 E N 0.199 120.388 120.200 -0.019 0.000 2.320 91 E HA 0.529 4.882 4.350 0.004 0.000 0.264 91 E C -3.053 173.536 176.600 -0.018 0.000 0.923 91 E CA -2.730 53.671 56.400 0.001 0.000 0.796 91 E CB -0.062 29.656 29.700 0.031 0.000 1.262 91 E HN -0.061 nan 8.360 nan 0.000 0.428 92 P HA 0.195 nan 4.420 nan 0.000 0.258 92 P C -0.783 176.538 177.300 0.035 0.000 1.187 92 P CA 0.082 63.177 63.100 -0.009 0.000 0.767 92 P CB 0.536 32.185 31.700 -0.085 0.000 0.770 93 V N 5.388 125.331 119.914 0.049 0.000 2.815 93 V HA 0.735 4.858 4.120 0.004 0.000 0.314 93 V C 0.023 176.175 176.094 0.097 0.000 1.064 93 V CA -0.580 61.786 62.300 0.110 0.000 0.952 93 V CB 1.635 33.501 31.823 0.073 0.000 1.020 93 V HN 0.401 nan 8.190 nan 0.000 0.439 94 L N 1.396 122.680 121.223 0.103 0.000 2.765 94 L HA 0.792 5.135 4.340 0.004 0.000 0.254 94 L C -0.544 176.346 176.870 0.035 0.000 0.939 94 L CA -0.460 54.412 54.840 0.053 0.000 0.949 94 L CB 1.441 43.521 42.059 0.036 0.000 1.521 94 L HN 0.686 nan 8.230 nan 0.000 0.434 95 S N 1.253 116.959 115.700 0.010 0.000 2.664 95 S HA 1.026 5.499 4.470 0.004 0.000 0.304 95 S C -0.190 174.392 174.600 -0.029 0.000 1.099 95 S CA -0.002 58.199 58.200 0.002 0.000 1.003 95 S CB 2.011 65.216 63.200 0.008 0.000 1.092 95 S HN 2.149 nan 8.310 nan 0.000 0.525 96 V N -0.723 119.177 119.914 -0.024 0.000 3.049 96 V HA 0.716 4.839 4.120 0.004 0.000 0.309 96 V C -0.783 175.301 176.094 -0.017 0.000 1.148 96 V CA -1.016 61.257 62.300 -0.045 0.000 0.990 96 V CB 1.315 33.089 31.823 -0.082 0.000 1.039 96 V HN 1.045 nan 8.190 nan 0.000 0.430 97 D N 3.221 123.607 120.400 -0.024 0.000 2.403 97 D HA 0.251 4.893 4.640 0.004 0.000 0.278 97 D C 1.044 177.348 176.300 0.006 0.000 1.230 97 D CA -0.530 53.465 54.000 -0.008 0.000 1.062 97 D CB 0.219 41.009 40.800 -0.017 0.000 1.119 97 D HN 0.338 nan 8.370 nan 0.000 0.557 98 M N -1.193 118.413 119.600 0.009 0.000 2.394 98 M HA 0.021 4.504 4.480 0.004 0.000 0.264 98 M C 1.883 178.190 176.300 0.011 0.000 1.073 98 M CA 1.325 56.635 55.300 0.017 0.000 1.111 98 M CB -1.421 31.189 32.600 0.016 0.000 1.401 98 M HN 0.684 nan 8.290 nan 0.000 0.448 99 K N -0.099 120.301 120.400 -0.001 0.000 2.417 99 K HA 0.491 4.814 4.320 0.004 0.000 0.196 99 K C 1.236 177.828 176.600 -0.014 0.000 1.023 99 K CA 1.188 57.471 56.287 -0.007 0.000 1.122 99 K CB -1.259 31.232 32.500 -0.015 0.000 0.850 99 K HN 0.602 nan 8.250 nan 0.000 0.521 100 S N -1.884 113.808 115.700 -0.014 0.000 3.261 100 S HA -0.048 4.424 4.470 0.004 0.000 0.287 100 S C 0.865 175.404 174.600 -0.102 0.000 1.281 100 S CA 1.698 59.870 58.200 -0.047 0.000 1.053 100 S CB -2.703 60.486 63.200 -0.019 0.000 1.251 100 S HN 1.709 nan 8.310 nan 0.000 0.659 101 K N 1.169 121.525 120.400 -0.072 0.000 2.412 101 K HA 0.671 4.994 4.320 0.004 0.000 0.281 101 K C 0.473 177.019 176.600 -0.090 0.000 1.027 101 K CA 0.350 56.588 56.287 -0.081 0.000 0.989 101 K CB 0.297 32.760 32.500 -0.062 0.000 0.935 101 K HN 1.297 nan 8.250 nan 0.000 0.475 102 V N 3.373 123.223 119.914 -0.106 0.000 2.557 102 V HA -0.030 4.093 4.120 0.004 0.000 0.301 102 V C 0.988 177.039 176.094 -0.072 0.000 1.026 102 V CA 0.462 62.703 62.300 -0.100 0.000 1.137 102 V CB 0.953 32.712 31.823 -0.107 0.000 0.917 102 V HN 1.143 nan 8.190 nan 0.000 0.484 103 D N 3.674 124.040 120.400 -0.056 0.000 2.949 103 D HA 0.090 4.733 4.640 0.004 0.000 0.247 103 D C 0.820 177.098 176.300 -0.036 0.000 1.552 103 D CA -0.169 53.804 54.000 -0.046 0.000 1.231 103 D CB 0.229 41.005 40.800 -0.040 0.000 0.990 103 D HN 0.377 nan 8.370 nan 0.000 0.270 104 M N 1.470 121.054 119.600 -0.026 0.000 2.219 104 M HA 0.453 4.935 4.480 0.004 0.000 0.353 104 M C -1.316 174.981 176.300 -0.004 0.000 1.304 104 M CA -0.088 55.204 55.300 -0.014 0.000 1.115 104 M CB 0.223 32.819 32.600 -0.006 0.000 1.664 104 M HN 0.267 nan 8.290 nan 0.000 0.459 105 A N 5.570 128.393 122.820 0.004 0.000 2.437 105 A HA 0.517 4.839 4.320 0.004 0.000 0.293 105 A C -0.623 176.979 177.584 0.030 0.000 1.038 105 A CA -0.966 51.085 52.037 0.022 0.000 0.708 105 A CB 1.000 20.011 19.000 0.017 0.000 1.251 105 A HN 0.892 nan 8.150 nan 0.000 0.409 106 N N 2.650 121.373 118.700 0.038 0.000 2.381 106 N HA 0.333 5.076 4.740 0.004 0.000 0.254 106 N C -2.088 173.444 175.510 0.036 0.000 1.264 106 N CA -1.571 51.497 53.050 0.030 0.000 0.942 106 N CB 0.155 38.654 38.487 0.020 0.000 1.190 106 N HN 0.137 nan 8.380 nan 0.000 0.495 107 P HA -0.144 nan 4.420 nan 0.000 0.216 107 P C 0.952 178.271 177.300 0.030 0.000 1.154 107 P CA 2.666 65.783 63.100 0.028 0.000 0.865 107 P CB -0.124 31.588 31.700 0.019 0.000 0.789 108 A N -1.240 121.592 122.820 0.019 0.000 1.968 108 A HA -0.121 4.202 4.320 0.004 0.000 0.217 108 A C 2.410 179.993 177.584 -0.001 0.000 1.169 108 A CA 1.767 53.807 52.037 0.004 0.000 0.638 108 A CB -1.436 17.562 19.000 -0.003 0.000 0.812 108 A HN 0.094 nan 8.150 nan 0.000 0.446 109 S N -0.986 114.742 115.700 0.047 0.000 2.382 109 S HA -0.193 4.279 4.470 0.004 0.000 0.228 109 S C 1.937 176.696 174.600 0.265 0.000 1.027 109 S CA 1.498 59.789 58.200 0.151 0.000 0.991 109 S CB -0.575 62.730 63.200 0.174 0.000 0.823 109 S HN 0.741 nan 8.310 nan 0.000 0.469 110 C N 0.683 120.077 119.300 0.156 0.000 2.446 110 C HA -0.026 4.437 4.460 0.004 0.000 0.277 110 C C 2.780 177.837 174.990 0.112 0.000 1.275 110 C CA 0.597 59.705 59.018 0.150 0.000 1.727 110 C CB -1.208 26.583 27.740 0.086 0.000 2.010 110 C HN 0.657 nan 8.230 nan 0.000 0.486 111 Q N 0.212 120.041 119.800 0.049 0.000 2.083 111 Q HA -0.152 4.191 4.340 0.004 0.000 0.198 111 Q C 2.180 178.167 176.000 -0.023 0.000 0.969 111 Q CA 1.167 56.982 55.803 0.019 0.000 0.838 111 Q CB -0.209 28.535 28.738 0.009 0.000 0.900 111 Q HN 0.612 nan 8.270 nan 0.000 0.436 112 L N -0.055 121.104 121.223 -0.107 0.000 1.990 112 L HA -0.200 4.142 4.340 0.004 0.000 0.213 112 L C 1.840 178.519 176.870 -0.318 0.000 1.072 112 L CA 1.800 56.478 54.840 -0.271 0.000 0.755 112 L CB -0.339 41.399 42.059 -0.534 0.000 0.889 112 L HN 0.265 nan 8.230 nan 0.000 0.432 113 F N 0.017 119.946 119.950 -0.036 0.000 2.558 113 F HA 0.221 4.751 4.527 0.004 0.000 0.298 113 F C 1.768 177.560 175.800 -0.014 0.000 1.119 113 F CA 0.675 58.651 58.000 -0.040 0.000 1.451 113 F CB -0.775 38.187 39.000 -0.064 0.000 1.091 113 F HN 0.187 nan 8.300 nan 0.000 0.563 114 G N 1.030 109.906 108.800 0.128 0.000 2.291 114 G HA2 -0.209 3.753 3.960 0.004 0.000 0.271 114 G HA3 -0.209 3.753 3.960 0.004 0.000 0.271 114 G C -0.292 174.663 174.900 0.092 0.000 1.099 114 G CA -0.204 44.946 45.100 0.083 0.000 0.919 114 G HN 0.419 nan 8.290 nan 0.000 0.496 115 Q N -1.283 118.581 119.800 0.106 0.000 2.426 115 Q HA 0.640 4.983 4.340 0.004 0.000 0.278 115 Q C 0.089 176.137 176.000 0.079 0.000 1.007 115 Q CA -0.371 55.489 55.803 0.095 0.000 0.850 115 Q CB 1.497 30.310 28.738 0.126 0.000 1.427 115 Q HN 0.773 nan 8.270 nan 0.000 0.391 116 K N 0.932 121.364 120.400 0.054 0.000 2.180 116 K HA 0.162 4.485 4.320 0.004 0.000 0.251 116 K C 0.710 177.329 176.600 0.032 0.000 1.014 116 K CA -0.078 56.231 56.287 0.038 0.000 0.913 116 K CB 0.009 32.523 32.500 0.023 0.000 1.008 116 K HN 0.635 nan 8.250 nan 0.000 0.490 117 L N 0.485 121.721 121.223 0.022 0.000 2.021 117 L HA -0.194 4.148 4.340 0.004 0.000 0.215 117 L C 1.942 178.805 176.870 -0.010 0.000 1.074 117 L CA 2.700 57.546 54.840 0.011 0.000 0.760 117 L CB -0.586 41.477 42.059 0.006 0.000 0.889 117 L HN 0.949 nan 8.230 nan 0.000 0.433 118 D N -1.477 118.913 120.400 -0.017 0.000 2.219 118 D HA -0.122 4.521 4.640 0.004 0.000 0.205 118 D C 2.326 178.587 176.300 -0.066 0.000 0.970 118 D CA 1.396 55.373 54.000 -0.037 0.000 0.851 118 D CB 0.164 40.947 40.800 -0.029 0.000 0.943 118 D HN 0.388 nan 8.370 nan 0.000 0.488 119 R N 0.121 120.589 120.500 -0.053 0.000 2.057 119 R HA 0.036 4.379 4.340 0.004 0.000 0.229 119 R C 2.236 178.439 176.300 -0.163 0.000 1.136 119 R CA 1.254 57.295 56.100 -0.099 0.000 0.952 119 R CB -1.484 28.803 30.300 -0.022 0.000 0.848 119 R HN 0.223 nan 8.270 nan 0.000 0.430 120 L N 0.983 122.200 121.223 -0.009 0.000 2.051 120 L HA -0.198 4.145 4.340 0.004 0.000 0.214 120 L C 2.698 179.554 176.870 -0.024 0.000 1.076 120 L CA 2.059 56.947 54.840 0.081 0.000 0.758 120 L CB -0.220 41.865 42.059 0.043 0.000 0.890 120 L HN 0.387 nan 8.230 nan 0.000 0.433 121 R N -0.974 119.478 120.500 -0.081 0.000 2.241 121 R HA -0.144 4.199 4.340 0.004 0.000 0.224 121 R C 1.616 177.824 176.300 -0.153 0.000 1.101 121 R CA 0.857 56.898 56.100 -0.098 0.000 0.995 121 R CB -0.576 29.680 30.300 -0.074 0.000 0.870 121 R HN 0.415 nan 8.270 nan 0.000 0.463 122 N N 0.805 119.342 118.700 -0.272 0.000 2.515 122 N HA -0.062 4.681 4.740 0.004 0.000 0.185 122 N C -0.484 174.819 175.510 -0.346 0.000 1.109 122 N CA 0.476 53.335 53.050 -0.319 0.000 0.903 122 N CB 0.189 38.452 38.487 -0.372 0.000 0.969 122 N HN 0.330 nan 8.380 nan 0.000 0.450 123 H N -0.931 118.066 119.070 -0.121 0.000 2.467 123 H HA 0.168 4.726 4.556 0.005 0.000 0.331 123 H C 0.375 175.608 175.328 -0.158 0.000 1.120 123 H CA -0.393 55.568 56.048 -0.145 0.000 1.270 123 H CB 1.419 31.061 29.762 -0.201 0.000 1.466 123 H HN -0.179 nan 8.280 nan 0.000 0.504 124 T N 0.689 115.235 114.554 -0.013 0.000 2.766 124 T HA 0.233 4.586 4.350 0.004 0.000 0.295 124 T C 1.441 176.025 174.700 -0.193 0.000 1.024 124 T CA 0.024 62.068 62.100 -0.093 0.000 1.018 124 T CB 0.577 69.405 68.868 -0.067 0.000 1.002 124 T HN 0.730 nan 8.240 nan 0.000 0.532 125 A N 1.886 124.486 122.820 -0.368 0.000 1.929 125 A HA 0.277 4.599 4.320 0.004 0.000 0.216 125 A C 2.519 179.756 177.584 -0.578 0.000 1.176 125 A CA 1.519 53.110 52.037 -0.744 0.000 0.628 125 A CB -1.202 16.913 19.000 -1.474 0.000 0.816 125 A HN 1.048 nan 8.150 nan 0.000 0.444 126 A N -0.742 121.974 122.820 -0.173 0.000 2.172 126 A HA -0.113 4.209 4.320 0.004 0.000 0.216 126 A C 1.938 179.559 177.584 0.062 0.000 1.154 126 A CA 1.315 53.477 52.037 0.209 0.000 0.701 126 A CB -0.416 18.744 19.000 0.267 0.000 0.789 126 A HN 0.664 nan 8.150 nan 0.000 0.465 127 Q N -1.043 118.728 119.800 -0.049 0.000 2.389 127 Q HA 0.181 4.524 4.340 0.004 0.000 0.204 127 Q C 1.527 177.422 176.000 -0.175 0.000 0.944 127 Q CA 0.582 56.338 55.803 -0.079 0.000 0.908 127 Q CB 0.054 28.756 28.738 -0.062 0.000 1.002 127 Q HN 0.665 nan 8.270 nan 0.000 0.493 128 L N -0.605 120.483 121.223 -0.224 0.000 2.500 128 L HA 0.244 4.586 4.340 0.004 0.000 0.219 128 L C 0.303 177.166 176.870 -0.012 0.000 1.057 128 L CA 0.197 54.832 54.840 -0.342 0.000 0.854 128 L CB 0.778 42.391 42.059 -0.745 0.000 1.078 128 L HN 0.056 nan 8.230 nan 0.000 0.480 129 I N 0.431 121.050 120.570 0.082 0.000 2.410 129 I HA 0.220 4.392 4.170 0.004 0.000 0.286 129 I C 0.272 176.534 176.117 0.242 0.000 1.009 129 I CA -0.199 61.241 61.300 0.232 0.000 1.111 129 I CB 1.372 39.580 38.000 0.347 0.000 1.262 129 I HN 0.084 nan 8.210 nan 0.000 0.443 130 N N 3.663 122.460 118.700 0.163 0.000 2.525 130 N HA 0.534 5.277 4.740 0.004 0.000 0.271 130 N C 1.060 176.649 175.510 0.131 0.000 1.194 130 N CA 0.150 53.279 53.050 0.131 0.000 0.964 130 N CB 1.076 39.615 38.487 0.087 0.000 1.126 130 N HN 1.072 nan 8.380 nan 0.000 0.452 131 G N -1.282 107.587 108.800 0.114 0.000 2.211 131 G HA2 -0.060 3.902 3.960 0.004 0.000 0.201 131 G HA3 -0.060 3.902 3.960 0.004 0.000 0.201 131 G C -0.133 174.841 174.900 0.124 0.000 0.997 131 G CA 0.344 45.503 45.100 0.098 0.000 0.652 131 G HN 1.349 nan 8.290 nan 0.000 0.500 132 F N 1.120 120.996 119.950 -0.123 0.000 2.576 132 F HA 0.741 5.271 4.527 0.004 0.000 0.313 132 F C -0.677 174.885 175.800 -0.397 0.000 1.078 132 F CA -1.834 55.964 58.000 -0.336 0.000 0.921 132 F CB 1.872 40.518 39.000 -0.591 0.000 1.232 132 F HN -0.105 nan 8.300 nan 0.000 0.459 133 N N 5.308 123.197 118.700 -1.352 0.000 3.083 133 N HA 0.112 4.855 4.740 0.004 0.000 0.260 133 N C 0.704 175.612 175.510 -1.005 0.000 1.163 133 N CA 0.068 52.575 53.050 -0.905 0.000 1.060 133 N CB -0.176 37.970 38.487 -0.570 0.000 1.345 133 N HN 0.573 nan 8.380 nan 0.000 0.515 134 F N 1.359 121.017 119.950 -0.486 0.000 2.043 134 F HA -0.266 4.264 4.527 0.005 0.000 0.297 134 F C 2.699 178.426 175.800 -0.122 0.000 1.121 134 F CA 1.870 59.783 58.000 -0.146 0.000 1.199 134 F CB -0.965 38.062 39.000 0.045 0.000 0.968 134 F HN 0.299 nan 8.300 nan 0.000 0.478 135 L N 0.474 121.749 121.223 0.087 0.000 2.079 135 L HA -0.128 4.214 4.340 0.004 0.000 0.210 135 L C 2.548 179.395 176.870 -0.037 0.000 1.081 135 L CA 2.992 57.847 54.840 0.025 0.000 0.752 135 L CB -2.333 39.735 42.059 0.015 0.000 0.896 135 L HN 0.310 nan 8.230 nan 0.000 0.433 136 R N -1.915 118.519 120.500 -0.110 0.000 2.119 136 R HA 0.018 4.360 4.340 0.004 0.000 0.222 136 R C 2.459 178.682 176.300 -0.128 0.000 1.088 136 R CA 2.648 58.675 56.100 -0.123 0.000 0.984 136 R CB -2.120 28.087 30.300 -0.156 0.000 0.884 136 R HN 1.439 nan 8.270 nan 0.000 0.447 137 W N 1.049 122.238 121.300 -0.185 0.000 2.353 137 W HA 0.101 4.763 4.660 0.004 0.000 0.319 137 W C 2.349 178.863 176.519 -0.008 0.000 1.207 137 W CA 1.437 58.722 57.345 -0.100 0.000 1.291 137 W CB -0.923 28.506 29.460 -0.052 0.000 1.159 137 W HN 0.282 nan 8.180 nan 0.000 0.478 138 L N 1.209 122.450 121.223 0.029 0.000 2.191 138 L HA -0.072 4.271 4.340 0.004 0.000 0.212 138 L C 2.832 179.712 176.870 0.017 0.000 1.103 138 L CA 2.115 56.983 54.840 0.045 0.000 0.769 138 L CB -1.439 40.661 42.059 0.069 0.000 0.908 138 L HN 0.515 nan 8.230 nan 0.000 0.438 139 E N 0.017 120.215 120.200 -0.003 0.000 2.150 139 E HA -0.213 4.140 4.350 0.004 0.000 0.193 139 E C 2.271 178.864 176.600 -0.012 0.000 0.985 139 E CA 1.178 57.572 56.400 -0.010 0.000 0.814 139 E CB -0.784 28.903 29.700 -0.023 0.000 0.752 139 E HN 0.518 nan 8.360 nan 0.000 0.466 140 S N -0.210 115.479 115.700 -0.018 0.000 2.571 140 S HA 0.142 4.614 4.470 0.004 0.000 0.245 140 S C 1.387 175.984 174.600 -0.004 0.000 0.976 140 S CA 2.095 60.285 58.200 -0.016 0.000 0.954 140 S CB -1.047 62.138 63.200 -0.026 0.000 0.756 140 S HN 1.686 nan 8.310 nan 0.000 0.535 141 E N 0.307 120.508 120.200 0.002 0.000 2.269 141 E HA -0.146 4.207 4.350 0.004 0.000 0.223 141 E C -1.267 175.338 176.600 0.008 0.000 1.244 141 E CA 0.849 57.252 56.400 0.005 0.000 0.713 141 E CB -3.102 26.598 29.700 -0.000 0.000 1.178 141 E HN 0.854 nan 8.360 nan 0.000 0.370 142 P HA 0.351 nan 4.420 nan 0.000 0.264 142 P C 0.902 178.213 177.300 0.019 0.000 1.183 142 P CA 1.007 64.121 63.100 0.024 0.000 0.763 142 P CB 0.926 32.650 31.700 0.040 0.000 0.807 143 Q N 2.390 122.201 119.800 0.019 0.000 2.042 143 Q HA 0.127 4.470 4.340 0.004 0.000 0.194 143 Q C 1.369 177.380 176.000 0.018 0.000 0.978 143 Q CA 1.815 57.625 55.803 0.012 0.000 0.828 143 Q CB -1.476 27.267 28.738 0.009 0.000 0.901 143 Q HN 0.729 nan 8.270 nan 0.000 0.461 144 D N 0.031 120.447 120.400 0.027 0.000 2.414 144 D HA 0.503 5.146 4.640 0.004 0.000 0.259 144 D C 0.278 176.602 176.300 0.039 0.000 1.269 144 D CA 0.222 54.239 54.000 0.028 0.000 1.028 144 D CB 0.413 41.231 40.800 0.030 0.000 1.093 144 D HN 0.584 nan 8.370 nan 0.000 0.545 145 S N -1.803 113.915 115.700 0.029 0.000 2.652 145 S HA 0.508 4.981 4.470 0.004 0.000 0.270 145 S C -0.424 174.216 174.600 0.068 0.000 1.243 145 S CA -0.356 57.862 58.200 0.030 0.000 0.999 145 S CB 1.006 64.200 63.200 -0.011 0.000 0.973 145 S HN 0.687 nan 8.310 nan 0.000 0.544 146 H N 0.766 119.799 119.070 -0.062 0.000 2.529 146 H HA 0.443 5.002 4.556 0.004 0.000 0.348 146 H C -0.882 174.358 175.328 -0.145 0.000 1.079 146 H CA -0.510 55.482 56.048 -0.094 0.000 1.198 146 H CB 0.746 30.442 29.762 -0.109 0.000 1.521 146 H HN 0.432 nan 8.280 nan 0.000 0.514 147 N N 3.596 121.991 118.700 -0.508 0.000 2.408 147 N HA 0.192 4.935 4.740 0.004 0.000 0.280 147 N C -1.006 174.233 175.510 -0.452 0.000 1.002 147 N CA -0.428 52.405 53.050 -0.361 0.000 0.907 147 N CB 2.006 40.370 38.487 -0.205 0.000 1.161 147 N HN 0.641 nan 8.380 nan 0.000 0.488 148 E N 0.320 120.372 120.200 -0.247 0.000 2.340 148 E HA 0.181 4.533 4.350 0.004 0.000 0.273 148 E C -1.224 175.370 176.600 -0.009 0.000 0.891 148 E CA -0.653 55.668 56.400 -0.131 0.000 0.757 148 E CB 1.272 30.870 29.700 -0.170 0.000 1.231 148 E HN 0.467 nan 8.360 nan 0.000 0.439 149 H N 3.552 122.609 119.070 -0.022 0.000 2.527 149 H HA 0.577 5.136 4.556 0.005 0.000 0.321 149 H C -0.748 174.616 175.328 0.059 0.000 1.087 149 H CA -0.411 55.652 56.048 0.024 0.000 1.337 149 H CB 0.739 30.512 29.762 0.018 0.000 1.440 149 H HN 0.335 nan 8.280 nan 0.000 0.490 150 V N 2.918 122.534 119.914 -0.496 0.000 3.078 150 V HA 0.545 4.668 4.120 0.004 0.000 0.311 150 V C -0.697 175.192 176.094 -0.342 0.000 1.138 150 V CA -0.941 61.138 62.300 -0.369 0.000 1.007 150 V CB 1.276 33.064 31.823 -0.059 0.000 1.045 150 V HN 0.543 nan 8.190 nan 0.000 0.432 151 V N 3.556 123.381 119.914 -0.148 0.000 2.459 151 V HA 0.793 4.915 4.120 0.004 0.000 0.295 151 V C -0.739 175.411 176.094 0.093 0.000 1.029 151 V CA -0.434 61.878 62.300 0.020 0.000 0.874 151 V CB 1.140 32.981 31.823 0.029 0.000 0.985 151 V HN 0.883 nan 8.190 nan 0.000 0.438 152 I N 5.296 125.969 120.570 0.171 0.000 2.512 152 I HA 0.469 4.642 4.170 0.004 0.000 0.287 152 I C 0.719 176.905 176.117 0.114 0.000 1.069 152 I CA -0.065 61.300 61.300 0.110 0.000 1.056 152 I CB 1.610 39.585 38.000 -0.043 0.000 1.229 152 I HN 0.990 nan 8.210 nan 0.000 0.429 153 N N 3.754 122.495 118.700 0.069 0.000 2.714 153 N HA -0.145 4.598 4.740 0.004 0.000 0.252 153 N C 1.170 176.716 175.510 0.059 0.000 1.014 153 N CA 1.350 54.433 53.050 0.054 0.000 0.735 153 N CB -1.884 36.621 38.487 0.030 0.000 0.924 153 N HN 1.698 nan 8.380 nan 0.000 0.540 154 G N -2.099 106.737 108.800 0.060 0.000 2.258 154 G HA2 -0.245 3.718 3.960 0.004 0.000 0.274 154 G HA3 -0.245 3.718 3.960 0.004 0.000 0.274 154 G C -0.118 174.806 174.900 0.040 0.000 1.021 154 G CA 0.947 46.075 45.100 0.047 0.000 0.798 154 G HN 1.319 nan 8.290 nan 0.000 0.507 155 Q N -0.251 119.592 119.800 0.071 0.000 2.333 155 Q HA 0.315 4.657 4.340 0.004 0.000 0.267 155 Q C -0.386 175.601 176.000 -0.022 0.000 1.012 155 Q CA -0.929 54.868 55.803 -0.009 0.000 0.824 155 Q CB 0.938 29.668 28.738 -0.012 0.000 1.290 155 Q HN 0.245 nan 8.270 nan 0.000 0.449 156 N N 2.519 121.146 118.700 -0.121 0.000 2.475 156 N HA 0.248 4.991 4.740 0.004 0.000 0.267 156 N C -1.209 174.112 175.510 -0.316 0.000 1.169 156 N CA 0.737 53.765 53.050 -0.036 0.000 0.947 156 N CB 0.367 38.906 38.487 0.087 0.000 1.061 156 N HN 0.326 nan 8.380 nan 0.000 0.466 157 F N 0.925 120.887 119.950 0.020 0.000 2.603 157 F HA 0.423 4.953 4.527 0.005 0.000 0.317 157 F C -0.228 175.607 175.800 0.058 0.000 1.066 157 F CA -1.014 56.999 58.000 0.022 0.000 0.941 157 F CB 1.136 40.124 39.000 -0.020 0.000 1.291 157 F HN 0.067 nan 8.300 nan 0.000 0.472 158 L N 2.619 123.999 121.223 0.261 0.000 2.282 158 L HA 0.494 4.837 4.340 0.004 0.000 0.288 158 L C -0.402 176.551 176.870 0.138 0.000 1.033 158 L CA -0.440 54.500 54.840 0.166 0.000 0.807 158 L CB 1.318 43.443 42.059 0.111 0.000 1.209 158 L HN 0.583 nan 8.230 nan 0.000 0.423 159 M N 3.694 123.331 119.600 0.062 0.000 2.205 159 M HA 0.420 4.902 4.480 0.004 0.000 0.344 159 M C -0.727 175.550 176.300 -0.039 0.000 1.085 159 M CA -0.485 54.828 55.300 0.021 0.000 1.001 159 M CB 1.369 33.963 32.600 -0.009 0.000 1.626 159 M HN 0.694 nan 8.290 nan 0.000 0.442 160 E N 4.875 125.057 120.200 -0.029 0.000 2.199 160 E HA 0.563 4.915 4.350 0.004 0.000 0.269 160 E C -1.926 174.617 176.600 -0.094 0.000 0.899 160 E CA -0.680 55.672 56.400 -0.080 0.000 0.772 160 E CB 2.000 31.657 29.700 -0.072 0.000 1.155 160 E HN 0.821 nan 8.360 nan 0.000 0.408 161 I N 3.807 124.333 120.570 -0.073 0.000 2.447 161 I HA 0.424 4.597 4.170 0.004 0.000 0.287 161 I C -1.468 174.650 176.117 0.001 0.000 1.023 161 I CA -0.260 61.028 61.300 -0.022 0.000 1.083 161 I CB 1.787 39.802 38.000 0.024 0.000 1.245 161 I HN 0.560 nan 8.210 nan 0.000 0.434 162 T N 7.871 122.417 114.554 -0.013 0.000 2.848 162 T HA 0.479 4.831 4.350 0.004 0.000 0.285 162 T C -2.677 172.037 174.700 0.023 0.000 0.995 162 T CA -1.268 60.830 62.100 -0.003 0.000 0.970 162 T CB 1.558 70.401 68.868 -0.041 0.000 0.976 162 T HN 0.372 nan 8.240 nan 0.000 0.441 163 P HA 0.203 nan 4.420 nan 0.000 0.268 163 P C -0.909 176.416 177.300 0.042 0.000 1.208 163 P CA -0.289 62.836 63.100 0.041 0.000 0.777 163 P CB 0.584 32.303 31.700 0.033 0.000 0.875 164 V N 4.557 124.507 119.914 0.060 0.000 2.443 164 V HA 0.198 4.321 4.120 0.004 0.000 0.293 164 V C -0.574 175.608 176.094 0.147 0.000 1.021 164 V CA -0.614 61.740 62.300 0.089 0.000 0.848 164 V CB 0.438 32.308 31.823 0.079 0.000 0.998 164 V HN 0.610 nan 8.190 nan 0.000 0.424 165 Y N 6.351 126.653 120.300 0.003 0.000 2.675 165 Y HA -0.244 4.309 4.550 0.005 0.000 0.084 165 Y C 0.386 176.287 175.900 0.002 0.000 1.807 165 Y CA 1.029 59.130 58.100 0.001 0.000 1.277 165 Y CB -0.611 37.848 38.460 -0.002 0.000 1.920 165 Y HN 0.685 nan 8.280 nan 0.000 0.283 166 L N 1.196 122.203 121.223 -0.360 0.000 5.154 166 L HA -0.340 4.002 4.340 0.004 0.000 0.053 166 L C 1.041 177.891 176.870 -0.032 0.000 3.137 166 L CA 2.985 57.717 54.840 -0.181 0.000 1.466 166 L CB -1.745 40.251 42.059 -0.105 0.000 2.980 166 L HN 1.257 nan 8.230 nan 0.000 0.938 167 Q N -1.067 118.751 119.800 0.030 0.000 2.771 167 Q HA 0.577 4.920 4.340 0.004 0.000 0.247 167 Q C 0.194 176.244 176.000 0.083 0.000 0.986 167 Q CA 0.888 56.722 55.803 0.051 0.000 0.713 167 Q CB 0.054 28.811 28.738 0.031 0.000 1.241 167 Q HN 0.781 nan 8.270 nan 0.000 0.488 168 D N -0.302 120.171 120.400 0.122 0.000 2.339 168 D HA 0.471 5.114 4.640 0.004 0.000 0.217 168 D C 0.944 177.279 176.300 0.059 0.000 1.050 168 D CA 2.195 56.253 54.000 0.097 0.000 0.856 168 D CB 0.024 40.891 40.800 0.111 0.000 0.922 168 D HN 1.580 nan 8.370 nan 0.000 0.518 169 E N -3.010 117.227 120.200 0.061 0.000 4.306 169 E HA 0.467 4.820 4.350 0.004 0.000 0.406 169 E C -0.153 176.483 176.600 0.059 0.000 2.510 169 E CA 0.663 57.093 56.400 0.051 0.000 2.410 169 E CB -1.163 28.557 29.700 0.033 0.000 0.660 169 E HN 1.745 nan 8.360 nan 0.000 0.653 170 N N 0.771 119.504 118.700 0.056 0.000 2.710 170 N HA 0.622 5.365 4.740 0.004 0.000 0.257 170 N C -1.702 173.836 175.510 0.045 0.000 1.327 170 N CA 0.191 53.277 53.050 0.060 0.000 0.861 170 N CB 1.949 40.492 38.487 0.094 0.000 1.532 170 N HN 1.391 nan 8.380 nan 0.000 0.499 171 D N -0.587 119.831 120.400 0.031 0.000 2.433 171 D HA 0.543 5.186 4.640 0.004 0.000 0.236 171 D C -1.087 175.208 176.300 -0.010 0.000 1.026 171 D CA -0.188 53.825 54.000 0.022 0.000 0.884 171 D CB 2.250 43.068 40.800 0.030 0.000 1.384 171 D HN 0.752 nan 8.370 nan 0.000 0.477 172 Q N 1.610 121.418 119.800 0.014 0.000 2.377 172 Q HA 0.284 4.627 4.340 0.004 0.000 0.279 172 Q C -1.734 174.321 176.000 0.092 0.000 1.049 172 Q CA -0.552 55.238 55.803 -0.021 0.000 0.825 172 Q CB 1.356 30.124 28.738 0.050 0.000 1.401 172 Q HN 0.693 nan 8.270 nan 0.000 0.404 173 H N -0.019 119.071 119.070 0.034 0.000 2.499 173 H HA 0.752 5.310 4.556 0.004 0.000 0.340 173 H C -0.539 174.804 175.328 0.025 0.000 1.148 173 H CA -1.222 54.842 56.048 0.027 0.000 1.215 173 H CB 2.390 32.169 29.762 0.029 0.000 1.529 173 H HN 0.338 nan 8.280 nan 0.000 0.510 174 V N 3.860 123.864 119.914 0.150 0.000 2.540 174 V HA 0.205 4.328 4.120 0.004 0.000 0.302 174 V C -0.863 175.349 176.094 0.197 0.000 1.035 174 V CA -0.754 61.595 62.300 0.082 0.000 0.873 174 V CB 1.793 33.506 31.823 -0.182 0.000 0.992 174 V HN 0.482 nan 8.190 nan 0.000 0.428 175 L N 4.298 125.710 121.223 0.314 0.000 2.376 175 L HA 0.628 4.971 4.340 0.004 0.000 0.275 175 L C 0.802 177.847 176.870 0.292 0.000 0.987 175 L CA -0.030 54.982 54.840 0.286 0.000 0.828 175 L CB 1.091 43.238 42.059 0.146 0.000 1.249 175 L HN 0.914 nan 8.230 nan 0.000 0.409 179 V N 0.325 120.153 119.914 -0.142 0.000 2.453 179 V HA -0.151 3.971 4.120 0.004 0.000 0.247 179 V C 2.415 178.461 176.094 -0.080 0.000 1.048 179 V CA 2.252 64.488 62.300 -0.106 0.000 1.049 179 V CB -0.327 31.425 31.823 -0.119 0.000 0.672 179 V HN 0.354 nan 8.190 nan 0.000 0.457 180 V N -0.362 119.499 119.914 -0.087 0.000 2.427 180 V HA -0.271 3.851 4.120 0.004 0.000 0.248 180 V C 2.386 178.461 176.094 -0.031 0.000 1.051 180 V CA 2.075 64.345 62.300 -0.050 0.000 1.048 180 V CB -0.391 31.409 31.823 -0.038 0.000 0.666 180 V HN 0.460 nan 8.190 nan 0.000 0.456 181 M N -0.588 118.994 119.600 -0.031 0.000 2.108 181 M HA -0.223 4.260 4.480 0.004 0.000 0.261 181 M C 2.404 178.692 176.300 -0.020 0.000 1.066 181 M CA 2.550 57.840 55.300 -0.017 0.000 1.107 181 M CB -0.763 31.829 32.600 -0.013 0.000 1.356 181 M HN 0.441 nan 8.290 nan 0.000 0.406 182 L N -0.268 120.938 121.223 -0.029 0.000 2.072 182 L HA -0.055 4.288 4.340 0.004 0.000 0.205 182 L C 2.383 179.239 176.870 -0.023 0.000 1.079 182 L CA 1.772 56.596 54.840 -0.026 0.000 0.752 182 L CB -1.669 40.370 42.059 -0.032 0.000 0.906 182 L HN 0.269 nan 8.230 nan 0.000 0.436 183 R N -0.254 120.231 120.500 -0.026 0.000 2.105 183 R HA -0.143 4.199 4.340 0.004 0.000 0.239 183 R C 2.537 178.827 176.300 -0.016 0.000 1.135 183 R CA 1.615 57.702 56.100 -0.021 0.000 0.967 183 R CB -0.448 29.838 30.300 -0.024 0.000 0.861 183 R HN 0.635 nan 8.270 nan 0.000 0.442 184 S N -0.242 115.450 115.700 -0.015 0.000 2.439 184 S HA -0.041 4.432 4.470 0.004 0.000 0.224 184 S C 1.879 176.474 174.600 -0.008 0.000 1.029 184 S CA 1.271 59.465 58.200 -0.010 0.000 0.946 184 S CB 0.166 63.361 63.200 -0.008 0.000 0.797 184 S HN 0.497 nan 8.310 nan 0.000 0.504 185 T N 0.712 115.261 114.554 -0.010 0.000 2.962 185 T HA 0.028 4.381 4.350 0.004 0.000 0.270 185 T C 1.814 176.509 174.700 -0.009 0.000 1.088 185 T CA 1.125 63.220 62.100 -0.008 0.000 1.127 185 T CB -0.833 68.029 68.868 -0.009 0.000 0.883 185 T HN 0.419 nan 8.240 nan 0.000 0.493 186 I N 0.987 121.551 120.570 -0.011 0.000 3.111 186 I HA 0.548 4.721 4.170 0.004 0.000 0.272 186 I C 2.574 178.686 176.117 -0.008 0.000 1.268 186 I CA 0.918 62.212 61.300 -0.010 0.000 1.467 186 I CB -2.144 35.849 38.000 -0.012 0.000 1.087 186 I HN 0.598 nan 8.210 nan 0.000 0.467 187 R N -0.083 120.412 120.500 -0.008 0.000 4.218 187 R HA 0.585 4.928 4.340 0.004 0.000 0.208 187 R C 1.025 177.322 176.300 -0.005 0.000 2.100 187 R CA 1.400 57.496 56.100 -0.006 0.000 1.727 187 R CB -1.739 28.557 30.300 -0.006 0.000 1.186 187 R HN 1.464 nan 8.270 nan 0.000 0.645 188 M N -1.536 118.061 119.600 -0.005 0.000 2.049 188 M HA 0.468 4.950 4.480 0.004 0.000 0.223 188 M C 1.871 178.169 176.300 -0.005 0.000 1.356 188 M CA 0.625 55.922 55.300 -0.005 0.000 1.017 188 M CB -0.912 31.685 32.600 -0.005 0.000 1.639 188 M HN 1.004 nan 8.290 nan 0.000 0.583 189 G N 3.305 112.102 108.800 -0.005 0.000 2.905 189 G HA2 0.372 4.335 3.960 0.004 0.000 0.331 189 G HA3 0.372 4.335 3.960 0.004 0.000 0.331 189 G C 0.638 175.535 174.900 -0.004 0.000 0.230 189 G CA 1.467 46.564 45.100 -0.005 0.000 1.220 189 G HN 1.818 nan 8.290 nan 0.000 0.296 190 R N 0.000 120.498 120.500 -0.004 0.000 2.786 190 R HA 0.000 4.343 4.340 0.004 0.000 0.208 190 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 190 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535