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 3m9d_1_J DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.595 174.600 -0.009 0.000 1.055 52 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 52 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 53 A N 2.194 125.016 122.820 0.003 0.000 1.861 53 A HA 0.133 4.453 4.320 0.000 0.000 0.212 53 A C 1.963 179.560 177.584 0.022 0.000 1.199 53 A CA 1.139 53.168 52.037 -0.013 0.000 0.613 53 A CB -0.568 18.447 19.000 0.025 0.000 0.846 53 A HN 0.342 nan 8.150 nan 0.000 0.446 54 R N 0.497 121.064 120.500 0.112 0.000 2.190 54 R HA -0.301 4.039 4.340 0.000 0.000 0.255 54 R C 1.465 177.823 176.300 0.097 0.000 1.143 54 R CA 2.717 58.909 56.100 0.154 0.000 0.965 54 R CB -1.085 29.264 30.300 0.082 0.000 0.889 54 R HN 0.552 nan 8.270 nan 0.000 0.448 55 D N -0.392 120.027 120.400 0.032 0.000 2.116 55 D HA -0.163 4.477 4.640 0.000 0.000 0.193 55 D C 1.961 178.253 176.300 -0.014 0.000 0.998 55 D CA 1.902 55.907 54.000 0.009 0.000 0.836 55 D CB -0.133 40.665 40.800 -0.004 0.000 0.951 55 D HN 0.301 nan 8.370 nan 0.000 0.449 56 I N 0.305 120.829 120.570 -0.076 0.000 2.113 56 I HA -0.261 3.909 4.170 0.000 0.000 0.238 56 I C 2.233 178.295 176.117 -0.090 0.000 1.070 56 I CA 1.173 62.403 61.300 -0.117 0.000 1.332 56 I CB -0.437 37.447 38.000 -0.192 0.000 1.044 56 I HN 0.165 nan 8.210 nan 0.000 0.402 57 H N 0.341 119.411 119.070 -0.000 0.000 2.297 57 H HA -0.332 4.224 4.556 0.000 0.000 0.289 57 H C 2.208 177.536 175.328 -0.000 0.000 1.105 57 H CA 2.247 58.295 56.048 -0.000 0.000 1.219 57 H CB -0.743 29.019 29.762 -0.000 0.000 1.351 57 H HN 0.454 nan 8.280 nan 0.000 0.481 58 Q N 0.406 120.288 119.800 0.138 0.000 2.217 58 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 58 Q C 2.271 178.298 176.000 0.045 0.000 0.988 58 Q CA 1.535 57.382 55.803 0.073 0.000 0.878 58 Q CB -0.030 28.738 28.738 0.050 0.000 0.909 58 Q HN 0.421 nan 8.270 nan 0.000 0.424 59 L N -0.663 120.580 121.223 0.033 0.000 2.116 59 L HA -0.033 4.307 4.340 0.000 0.000 0.200 59 L C 2.259 179.143 176.870 0.024 0.000 1.084 59 L CA 0.963 55.814 54.840 0.019 0.000 0.766 59 L CB -0.433 41.628 42.059 0.003 0.000 0.930 59 L HN 0.123 nan 8.230 nan 0.000 0.453 60 E N 0.209 120.424 120.200 0.026 0.000 2.253 60 E HA -0.302 4.048 4.350 0.000 0.000 0.202 60 E C 2.049 178.675 176.600 0.044 0.000 1.014 60 E CA 1.317 57.737 56.400 0.034 0.000 0.823 60 E CB -0.069 29.659 29.700 0.046 0.000 0.736 60 E HN 0.519 nan 8.360 nan 0.000 0.478 61 A N 0.316 123.168 122.820 0.053 0.000 1.943 61 A HA -0.020 4.300 4.320 0.000 0.000 0.213 61 A C 1.987 179.586 177.584 0.025 0.000 1.181 61 A CA 0.488 52.550 52.037 0.041 0.000 0.653 61 A CB -0.042 18.984 19.000 0.044 0.000 0.833 61 A HN 0.024 nan 8.150 nan 0.000 0.451 62 R N -0.342 120.172 120.500 0.023 0.000 2.075 62 R HA -0.030 4.310 4.340 0.000 0.000 0.232 62 R C 1.938 178.246 176.300 0.013 0.000 1.126 62 R CA 1.424 57.533 56.100 0.015 0.000 0.963 62 R CB -0.420 29.888 30.300 0.013 0.000 0.858 62 R HN 0.570 nan 8.270 nan 0.000 0.435 63 I N 0.960 121.538 120.570 0.013 0.000 2.058 63 I HA -0.324 3.846 4.170 0.000 0.000 0.235 63 I C 1.705 177.828 176.117 0.011 0.000 1.053 63 I CA 1.547 62.854 61.300 0.010 0.000 1.313 63 I CB -0.438 37.567 38.000 0.009 0.000 1.039 63 I HN 0.095 nan 8.210 nan 0.000 0.396 64 D N 0.033 120.441 120.400 0.014 0.000 2.271 64 D HA -0.181 4.459 4.640 0.000 0.000 0.207 64 D C 2.094 178.400 176.300 0.010 0.000 0.983 64 D CA 1.209 55.216 54.000 0.012 0.000 0.878 64 D CB -0.106 40.704 40.800 0.016 0.000 0.920 64 D HN 0.123 nan 8.370 nan 0.000 0.479 65 S N -1.420 114.286 115.700 0.010 0.000 2.540 65 S HA 0.200 4.670 4.470 0.000 0.000 0.218 65 S C 1.550 176.154 174.600 0.006 0.000 0.977 65 S CA -0.252 57.952 58.200 0.007 0.000 0.918 65 S CB 0.253 63.458 63.200 0.007 0.000 0.806 65 S HN 0.105 nan 8.310 nan 0.000 0.496 66 L N 0.442 121.668 121.223 0.006 0.000 2.408 66 L HA 0.356 4.696 4.340 0.000 0.000 0.215 66 L C 2.610 179.482 176.870 0.004 0.000 1.081 66 L CA 0.787 55.630 54.840 0.005 0.000 0.840 66 L CB -0.439 41.622 42.059 0.004 0.000 1.002 66 L HN 0.298 nan 8.230 nan 0.000 0.468 67 A N 0.648 123.471 122.820 0.005 0.000 1.849 67 A HA -0.262 4.058 4.320 0.000 0.000 0.217 67 A C 2.399 179.985 177.584 0.003 0.000 1.202 67 A CA 2.212 54.251 52.037 0.004 0.000 0.629 67 A CB -0.977 18.026 19.000 0.005 0.000 0.834 67 A HN 0.357 nan 8.150 nan 0.000 0.447 68 A N -1.397 121.425 122.820 0.004 0.000 2.119 68 A HA -0.042 4.278 4.320 0.000 0.000 0.217 68 A C 2.183 179.769 177.584 0.002 0.000 1.153 68 A CA 1.330 53.369 52.037 0.003 0.000 0.692 68 A CB -0.450 18.552 19.000 0.003 0.000 0.799 68 A HN 0.543 nan 8.150 nan 0.000 0.458 69 R N -0.096 120.405 120.500 0.003 0.000 2.062 69 R HA -0.163 4.177 4.340 0.000 0.000 0.229 69 R C 2.122 178.423 176.300 0.002 0.000 1.128 69 R CA 1.544 57.645 56.100 0.002 0.000 0.960 69 R CB -0.408 29.893 30.300 0.002 0.000 0.855 69 R HN 0.653 nan 8.270 nan 0.000 0.432 70 N N -0.004 118.697 118.700 0.002 0.000 2.027 70 N HA -0.256 4.484 4.740 0.000 0.000 0.200 70 N C 1.741 177.251 175.510 0.001 0.000 1.042 70 N CA 2.509 55.560 53.050 0.002 0.000 0.871 70 N CB -0.403 38.085 38.487 0.002 0.000 1.063 70 N HN 0.052 nan 8.380 nan 0.000 0.438 71 S N -0.426 115.275 115.700 0.001 0.000 2.383 71 S HA -0.161 4.309 4.470 0.000 0.000 0.229 71 S C 1.812 176.412 174.600 0.001 0.000 1.030 71 S CA 1.364 59.565 58.200 0.001 0.000 1.002 71 S CB -0.392 62.809 63.200 0.001 0.000 0.829 71 S HN 0.412 nan 8.310 nan 0.000 0.467 72 K N 0.252 120.652 120.400 0.001 0.000 2.025 72 K HA -0.010 4.310 4.320 0.000 0.000 0.207 72 K C 2.101 178.701 176.600 0.001 0.000 1.049 72 K CA 1.340 57.628 56.287 0.001 0.000 0.933 72 K CB -0.265 32.235 32.500 0.001 0.000 0.714 72 K HN 0.380 nan 8.250 nan 0.000 0.438 73 L N 0.722 121.945 121.223 0.001 0.000 2.083 73 L HA -0.210 4.130 4.340 0.000 0.000 0.209 73 L C 2.643 179.513 176.870 0.000 0.000 1.083 73 L CA 0.662 55.503 54.840 0.000 0.000 0.752 73 L CB -0.344 41.716 42.059 0.001 0.000 0.899 73 L HN 0.281 nan 8.230 nan 0.000 0.433 74 M N -0.204 119.397 119.600 0.000 0.000 2.605 74 M HA -0.321 4.159 4.480 0.000 0.000 0.269 74 M C 2.308 178.608 176.300 0.000 0.000 1.064 74 M CA 1.993 57.293 55.300 0.000 0.000 1.078 74 M CB -1.131 31.469 32.600 0.000 0.000 1.234 74 M HN 0.296 nan 8.290 nan 0.000 0.483 75 E N -0.289 119.912 120.200 0.000 0.000 2.070 75 E HA -0.211 4.139 4.350 0.000 0.000 0.197 75 E C 1.559 178.159 176.600 -0.000 0.000 1.004 75 E CA 2.367 58.767 56.400 0.000 0.000 0.805 75 E CB -0.057 29.643 29.700 0.000 0.000 0.744 75 E HN 0.676 nan 8.360 nan 0.000 0.451 76 T N -0.079 114.475 114.554 -0.000 0.000 3.025 76 T HA -0.099 4.251 4.350 0.000 0.000 0.270 76 T C 1.704 176.404 174.700 -0.000 0.000 1.126 76 T CA 0.616 62.716 62.100 -0.000 0.000 1.105 76 T CB 0.127 68.995 68.868 -0.000 0.000 0.884 76 T HN 0.134 nan 8.240 nan 0.000 0.522 77 L N 0.176 121.399 121.223 -0.000 0.000 2.425 77 L HA 0.365 4.705 4.340 0.000 0.000 0.215 77 L C 2.222 179.091 176.870 -0.000 0.000 1.065 77 L CA 1.067 55.906 54.840 -0.000 0.000 0.842 77 L CB -0.507 41.552 42.059 -0.000 0.000 1.033 77 L HN 0.208 nan 8.230 nan 0.000 0.474 78 K N 0.530 120.929 120.400 -0.000 0.000 2.009 78 K HA -0.263 4.057 4.320 0.000 0.000 0.210 78 K C 1.764 178.363 176.600 -0.001 0.000 1.049 78 K CA 1.788 58.075 56.287 -0.001 0.000 0.929 78 K CB -0.269 32.230 32.500 -0.001 0.000 0.714 78 K HN 0.277 nan 8.250 nan 0.000 0.440 79 E N -0.051 120.149 120.200 -0.001 0.000 2.396 79 E HA -0.165 4.185 4.350 0.000 0.000 0.200 79 E C 1.399 177.999 176.600 -0.001 0.000 1.023 79 E CA 0.785 57.185 56.400 -0.001 0.000 0.857 79 E CB 0.035 29.735 29.700 -0.000 0.000 0.775 79 E HN 0.479 nan 8.360 nan 0.000 0.525 80 A N 0.653 123.472 122.820 -0.001 0.000 1.975 80 A HA -0.030 4.290 4.320 0.000 0.000 0.215 80 A C 2.093 179.676 177.584 -0.001 0.000 1.170 80 A CA 0.467 52.503 52.037 -0.001 0.000 0.656 80 A CB -0.115 18.884 19.000 -0.001 0.000 0.821 80 A HN 0.112 nan 8.150 nan 0.000 0.449 81 R N -0.047 120.452 120.500 -0.001 0.000 2.092 81 R HA -0.156 4.184 4.340 0.000 0.000 0.231 81 R C 2.501 178.800 176.300 -0.001 0.000 1.119 81 R CA 1.492 57.592 56.100 -0.001 0.000 0.970 81 R CB -0.326 29.974 30.300 -0.001 0.000 0.864 81 R HN 0.855 nan 8.270 nan 0.000 0.440 82 Q N 0.777 120.576 119.800 -0.001 0.000 2.291 82 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 82 Q C 1.378 177.377 176.000 -0.001 0.000 0.976 82 Q CA 1.467 57.270 55.803 -0.001 0.000 0.875 82 Q CB 0.094 28.831 28.738 -0.001 0.000 0.927 82 Q HN 0.471 nan 8.270 nan 0.000 0.450 83 Q N -0.302 119.497 119.800 -0.001 0.000 2.349 83 Q HA 0.123 4.463 4.340 0.000 0.000 0.209 83 Q C 1.790 177.790 176.000 -0.001 0.000 0.920 83 Q CA 0.139 55.941 55.803 -0.001 0.000 0.901 83 Q CB 0.335 29.073 28.738 -0.001 0.000 1.021 83 Q HN 0.298 nan 8.270 nan 0.000 0.519 84 L N 1.036 122.258 121.223 -0.001 0.000 2.591 84 L HA 0.060 4.400 4.340 0.000 0.000 0.228 84 L C 1.194 178.063 176.870 -0.002 0.000 1.133 84 L CA 0.620 55.459 54.840 -0.002 0.000 0.880 84 L CB -0.054 42.004 42.059 -0.001 0.000 1.033 84 L HN 0.283 nan 8.230 nan 0.000 0.450 85 L N -0.592 120.630 121.223 -0.002 0.000 2.379 85 L HA 0.162 4.502 4.340 0.000 0.000 0.190 85 L C 2.492 179.361 176.870 -0.002 0.000 1.111 85 L CA 1.224 56.063 54.840 -0.002 0.000 0.820 85 L CB -0.969 41.089 42.059 -0.002 0.000 1.046 85 L HN 0.191 nan 8.230 nan 0.000 0.485 86 A N 0.048 122.867 122.820 -0.002 0.000 2.076 86 A HA -0.199 4.121 4.320 0.000 0.000 0.220 86 A C 2.065 179.647 177.584 -0.002 0.000 1.160 86 A CA 1.239 53.275 52.037 -0.002 0.000 0.653 86 A CB -0.566 18.433 19.000 -0.002 0.000 0.801 86 A HN 0.404 nan 8.150 nan 0.000 0.455 87 L N -0.555 120.666 121.223 -0.002 0.000 2.095 87 L HA -0.055 4.285 4.340 0.000 0.000 0.204 87 L C 2.387 179.255 176.870 -0.003 0.000 1.080 87 L CA 2.117 56.955 54.840 -0.002 0.000 0.759 87 L CB -0.933 41.125 42.059 -0.002 0.000 0.914 87 L HN 0.561 nan 8.230 nan 0.000 0.439 88 R N 0.582 121.080 120.500 -0.003 0.000 2.088 88 R HA -0.247 4.093 4.340 0.000 0.000 0.232 88 R C 2.243 178.541 176.300 -0.004 0.000 1.136 88 R CA 2.131 58.229 56.100 -0.003 0.000 0.926 88 R CB -0.458 29.840 30.300 -0.003 0.000 0.837 88 R HN 0.570 nan 8.270 nan 0.000 0.429 89 E N 0.469 120.667 120.200 -0.004 0.000 2.233 89 E HA -0.261 4.089 4.350 0.000 0.000 0.199 89 E C 1.094 177.691 176.600 -0.005 0.000 1.004 89 E CA 1.767 58.164 56.400 -0.004 0.000 0.819 89 E CB -0.184 29.514 29.700 -0.004 0.000 0.738 89 E HN 0.573 nan 8.360 nan 0.000 0.478 90 E N -0.025 120.173 120.200 -0.004 0.000 2.482 90 E HA -0.024 4.326 4.350 0.000 0.000 0.196 90 E C 1.403 178.000 176.600 -0.005 0.000 1.047 90 E CA 0.452 56.850 56.400 -0.004 0.000 0.869 90 E CB 0.660 30.358 29.700 -0.004 0.000 0.836 90 E HN 0.212 nan 8.360 nan 0.000 0.520 91 V N 0.641 120.552 119.914 -0.005 0.000 3.645 91 V HA -0.030 4.090 4.120 0.000 0.000 0.275 91 V C 1.183 177.274 176.094 -0.005 0.000 1.356 91 V CA 0.486 62.783 62.300 -0.005 0.000 1.051 91 V CB 0.438 32.259 31.823 -0.004 0.000 0.828 91 V HN 0.091 nan 8.190 nan 0.000 0.441 92 D N 0.445 120.842 120.400 -0.006 0.000 2.289 92 D HA -0.045 4.595 4.640 0.000 0.000 0.207 92 D C 2.154 178.449 176.300 -0.008 0.000 0.966 92 D CA 0.560 54.556 54.000 -0.007 0.000 0.868 92 D CB 0.273 41.070 40.800 -0.006 0.000 0.943 92 D HN 0.308 nan 8.370 nan 0.000 0.514 93 R N 0.535 121.030 120.500 -0.008 0.000 2.119 93 R HA 0.075 4.415 4.340 0.000 0.000 0.222 93 R C 1.852 178.146 176.300 -0.010 0.000 1.088 93 R CA 0.342 56.436 56.100 -0.010 0.000 0.984 93 R CB 0.040 30.334 30.300 -0.009 0.000 0.884 93 R HN 0.105 nan 8.270 nan 0.000 0.447 94 L N -0.165 121.053 121.223 -0.008 0.000 2.627 94 L HA 0.161 4.501 4.340 0.000 0.000 0.233 94 L C 1.745 178.610 176.870 -0.009 0.000 1.144 94 L CA 0.354 55.189 54.840 -0.008 0.000 0.892 94 L CB 0.270 42.325 42.059 -0.006 0.000 1.039 94 L HN 0.353 nan 8.230 nan 0.000 0.442 95 G N -0.125 108.670 108.800 -0.009 0.000 2.641 95 G HA2 -0.037 3.923 3.960 0.000 0.000 0.207 95 G HA3 -0.037 3.923 3.960 0.000 0.000 0.207 95 G C 0.609 175.502 174.900 -0.011 0.000 1.137 95 G CA -0.245 44.849 45.100 -0.009 0.000 0.824 95 G HN 0.481 nan 8.290 nan 0.000 0.547 96 Q N 1.856 121.649 119.800 -0.013 0.000 2.274 96 Q HA 0.373 4.713 4.340 0.000 0.000 0.280 96 Q C -2.426 173.562 176.000 -0.019 0.000 1.047 96 Q CA -1.537 54.256 55.803 -0.016 0.000 0.907 96 Q CB 0.224 28.952 28.738 -0.017 0.000 1.171 96 Q HN 0.021 nan 8.270 nan 0.000 0.381 97 P HA -0.055 nan 4.420 nan 0.000 0.268 97 P C -2.221 175.060 177.300 -0.031 0.000 1.189 97 P CA -0.435 62.651 63.100 -0.024 0.000 0.771 97 P CB -0.275 31.411 31.700 -0.024 0.000 0.822 98 P HA 0.192 nan 4.420 nan 0.000 0.278 98 P C -0.909 176.352 177.300 -0.065 0.000 1.258 98 P CA -0.359 62.715 63.100 -0.044 0.000 0.811 98 P CB 0.837 32.519 31.700 -0.031 0.000 1.063 99 S N -0.321 115.320 115.700 -0.100 0.000 2.525 99 S HA 0.618 5.088 4.470 0.000 0.000 0.278 99 S C 0.478 174.959 174.600 -0.199 0.000 1.234 99 S CA -0.467 57.636 58.200 -0.163 0.000 1.058 99 S CB 1.212 64.275 63.200 -0.228 0.000 0.983 99 S HN 0.702 nan 8.310 nan 0.000 0.495 100 G N 1.027 109.715 108.800 -0.185 0.000 2.400 100 G HA2 0.611 4.571 3.960 0.000 0.000 0.333 100 G HA3 0.611 4.571 3.960 0.000 0.000 0.333 100 G C -1.601 173.194 174.900 -0.174 0.000 1.143 100 G CA -0.401 44.621 45.100 -0.130 0.000 0.914 100 G HN 0.530 nan 8.290 nan 0.000 0.480 101 Y N -0.348 119.960 120.300 0.013 0.000 2.487 101 Y HA 0.713 5.263 4.550 0.000 0.000 0.337 101 Y C 0.805 176.728 175.900 0.039 0.000 1.076 101 Y CA -0.123 57.988 58.100 0.017 0.000 1.115 101 Y CB 2.661 41.128 38.460 0.011 0.000 1.235 101 Y HN 0.834 nan 8.280 nan 0.000 0.468 102 G N 0.170 109.116 108.800 0.244 0.000 2.687 102 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 102 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 102 G C -2.204 172.804 174.900 0.179 0.000 1.420 102 G CA -0.831 44.385 45.100 0.193 0.000 0.796 102 G HN 0.401 nan 8.290 nan 0.000 0.485 103 V N 0.662 120.706 119.914 0.217 0.000 2.448 103 V HA 0.476 4.596 4.120 0.000 0.000 0.295 103 V C -0.218 175.961 176.094 0.142 0.000 1.025 103 V CA -0.748 61.663 62.300 0.185 0.000 0.859 103 V CB 1.329 33.292 31.823 0.233 0.000 0.988 103 V HN 0.756 nan 8.190 nan 0.000 0.431 104 L N 5.167 126.400 121.223 0.017 0.000 2.360 104 L HA 0.361 4.701 4.340 0.000 0.000 0.276 104 L C 0.384 177.170 176.870 -0.140 0.000 1.121 104 L CA 0.630 55.444 54.840 -0.043 0.000 0.845 104 L CB 0.646 42.650 42.059 -0.091 0.000 1.143 104 L HN 0.540 nan 8.230 nan 0.000 0.452 105 L N 5.148 126.373 121.223 0.003 0.000 2.129 105 L HA 0.509 4.849 4.340 0.000 0.000 0.200 105 L C 0.900 177.683 176.870 -0.145 0.000 1.159 105 L CA 1.570 56.448 54.840 0.063 0.000 0.795 105 L CB -0.845 41.289 42.059 0.125 0.000 0.951 105 L HN 0.820 nan 8.230 nan 0.000 0.463 106 A N -1.830 120.918 122.820 -0.120 0.000 2.435 106 A HA 0.655 4.975 4.320 0.000 0.000 0.296 106 A C -0.825 176.734 177.584 -0.042 0.000 1.147 106 A CA -0.376 51.580 52.037 -0.135 0.000 0.775 106 A CB 0.710 19.615 19.000 -0.159 0.000 1.340 106 A HN 0.229 nan 8.150 nan 0.000 0.427 107 T N 1.037 115.560 114.554 -0.052 0.000 2.747 107 T HA 0.354 4.704 4.350 0.000 0.000 0.301 107 T C -0.074 174.617 174.700 -0.015 0.000 0.952 107 T CA -0.057 62.030 62.100 -0.023 0.000 0.983 107 T CB -0.245 68.596 68.868 -0.045 0.000 0.930 107 T HN 0.537 nan 8.240 nan 0.000 0.494 108 H N 2.548 121.612 119.070 -0.010 0.000 2.505 108 H HA 0.095 4.651 4.556 0.000 0.000 0.351 108 H C 0.721 176.048 175.328 -0.000 0.000 1.151 108 H CA -0.066 55.983 56.048 0.001 0.000 1.339 108 H CB 1.521 31.289 29.762 0.009 0.000 1.483 108 H HN 0.800 nan 8.280 nan 0.000 0.558 109 D N 0.445 120.864 120.400 0.032 0.000 2.317 109 D HA -0.094 4.546 4.640 0.000 0.000 0.211 109 D C 0.036 176.359 176.300 0.039 0.000 0.966 109 D CA 0.429 54.435 54.000 0.009 0.000 0.876 109 D CB 0.349 41.136 40.800 -0.021 0.000 0.927 109 D HN 0.397 nan 8.370 nan 0.000 0.519 110 D N 0.391 120.832 120.400 0.070 0.000 2.124 110 D HA 0.049 4.689 4.640 0.000 0.000 0.286 110 D C 0.365 176.686 176.300 0.035 0.000 1.130 110 D CA 0.158 54.187 54.000 0.047 0.000 1.031 110 D CB -0.097 40.733 40.800 0.049 0.000 1.148 110 D HN -0.080 nan 8.370 nan 0.000 0.489 111 D N -1.138 119.278 120.400 0.028 0.000 2.358 111 D HA 0.112 4.752 4.640 0.000 0.000 0.224 111 D C -0.415 175.899 176.300 0.024 0.000 1.123 111 D CA 0.113 54.125 54.000 0.020 0.000 0.833 111 D CB -0.143 40.664 40.800 0.011 0.000 0.946 111 D HN 0.177 nan 8.370 nan 0.000 0.505 112 T N -1.185 113.393 114.554 0.040 0.000 2.767 112 T HA 0.588 4.938 4.350 0.000 0.000 0.284 112 T C -0.024 174.714 174.700 0.063 0.000 0.973 112 T CA -0.781 61.343 62.100 0.040 0.000 0.996 112 T CB 1.437 70.323 68.868 0.029 0.000 0.927 112 T HN -0.102 nan 8.240 nan 0.000 0.456 113 V N -0.124 119.814 119.914 0.040 0.000 2.925 113 V HA 0.644 4.764 4.120 0.000 0.000 0.311 113 V C -1.159 174.957 176.094 0.037 0.000 1.104 113 V CA -1.278 61.050 62.300 0.045 0.000 0.954 113 V CB 1.972 33.810 31.823 0.024 0.000 1.022 113 V HN 0.783 nan 8.190 nan 0.000 0.427 114 D N 2.579 123.008 120.400 0.050 0.000 2.313 114 D HA 0.574 5.214 4.640 0.000 0.000 0.239 114 D C 0.037 176.380 176.300 0.071 0.000 1.142 114 D CA 0.153 54.188 54.000 0.058 0.000 0.847 114 D CB 1.589 42.438 40.800 0.082 0.000 1.082 114 D HN 0.886 nan 8.370 nan 0.000 0.480 115 V N -0.395 119.567 119.914 0.080 0.000 3.001 115 V HA 0.631 4.751 4.120 0.000 0.000 0.314 115 V C -0.579 175.621 176.094 0.176 0.000 1.099 115 V CA -1.127 61.248 62.300 0.125 0.000 0.989 115 V CB 1.707 33.586 31.823 0.092 0.000 1.040 115 V HN 0.256 nan 8.190 nan 0.000 0.434 116 F N 0.988 120.990 119.950 0.085 0.000 2.397 116 F HA 0.819 5.346 4.527 0.000 0.000 0.331 116 F C 0.495 176.344 175.800 0.081 0.000 1.090 116 F CA 0.687 58.745 58.000 0.096 0.000 1.065 116 F CB 1.980 41.061 39.000 0.134 0.000 1.184 116 F HN 1.020 nan 8.300 nan 0.000 0.499 117 T N 0.889 115.516 114.554 0.122 0.000 2.686 117 T HA 0.185 4.535 4.350 0.000 0.000 0.308 117 T C -1.226 173.503 174.700 0.049 0.000 1.667 117 T CA -0.745 61.431 62.100 0.127 0.000 0.987 117 T CB 0.738 69.652 68.868 0.077 0.000 1.652 117 T HN 0.524 nan 8.240 nan 0.000 0.496 118 S N 1.944 117.685 115.700 0.069 0.000 3.636 118 S HA 0.046 4.516 4.470 0.000 0.000 0.142 118 S C 1.560 176.160 174.600 0.001 0.000 0.328 118 S CA 1.731 59.957 58.200 0.043 0.000 1.415 118 S CB -1.606 61.607 63.200 0.022 0.000 1.171 118 S HN 1.820 nan 8.310 nan 0.000 0.260 119 G N 2.868 111.688 108.800 0.033 0.000 5.155 119 G HA2 -0.394 3.566 3.960 0.000 0.000 0.239 119 G HA3 -0.394 3.566 3.960 0.000 0.000 0.239 119 G C 0.351 175.099 174.900 -0.253 0.000 1.409 119 G CA 0.387 45.478 45.100 -0.014 0.000 0.927 119 G HN 0.895 nan 8.290 nan 0.000 0.710 120 R N 1.054 121.345 120.500 -0.347 0.000 2.583 120 R HA 0.753 5.093 4.340 0.000 0.000 0.212 120 R C 0.077 175.901 176.300 -0.793 0.000 1.350 120 R CA -0.042 55.770 56.100 -0.479 0.000 0.985 120 R CB 0.403 30.572 30.300 -0.218 0.000 2.068 120 R HN 0.465 nan 8.270 nan 0.000 0.516 121 K N 0.564 120.711 120.400 -0.422 0.000 2.579 121 K HA 0.368 4.688 4.320 0.000 0.000 0.250 121 K C -1.428 175.103 176.600 -0.115 0.000 0.952 121 K CA -0.278 55.846 56.287 -0.271 0.000 0.857 121 K CB 1.311 33.749 32.500 -0.103 0.000 1.123 121 K HN 0.532 nan 8.250 nan 0.000 0.433 122 M N 2.924 122.482 119.600 -0.070 0.000 2.464 122 M HA 0.481 4.961 4.480 0.000 0.000 0.308 122 M C -0.481 175.814 176.300 -0.008 0.000 1.127 122 M CA -0.853 54.424 55.300 -0.038 0.000 0.913 122 M CB 2.506 35.080 32.600 -0.044 0.000 1.689 122 M HN 0.372 nan 8.290 nan 0.000 0.445 123 R N 2.904 123.395 120.500 -0.014 0.000 2.474 123 R HA 0.885 5.225 4.340 0.000 0.000 0.295 123 R C -1.232 175.061 176.300 -0.012 0.000 0.980 123 R CA -0.512 55.581 56.100 -0.011 0.000 0.934 123 R CB 1.334 31.615 30.300 -0.032 0.000 1.101 123 R HN 0.788 nan 8.270 nan 0.000 0.469 124 L N -1.614 119.607 121.223 -0.004 0.000 2.838 124 L HA 0.578 4.918 4.340 0.000 0.000 0.266 124 L C -0.592 176.279 176.870 0.000 0.000 1.040 124 L CA -1.165 53.672 54.840 -0.004 0.000 0.906 124 L CB 1.943 44.000 42.059 -0.004 0.000 1.501 124 L HN 0.573 nan 8.230 nan 0.000 0.407 125 T N -1.737 112.816 114.554 -0.002 0.000 2.849 125 T HA 0.541 4.891 4.350 0.000 0.000 0.284 125 T C -0.142 174.557 174.700 -0.001 0.000 1.004 125 T CA -0.436 61.663 62.100 -0.001 0.000 1.021 125 T CB 1.363 70.230 68.868 -0.003 0.000 1.013 125 T HN 0.656 nan 8.240 nan 0.000 0.527 126 C N 1.015 120.315 119.300 -0.001 0.000 2.561 126 C HA 0.712 5.172 4.460 0.000 0.000 0.319 126 C C 0.835 175.822 174.990 -0.005 0.000 1.198 126 C CA -0.580 58.436 59.018 -0.003 0.000 1.665 126 C CB 1.704 29.444 27.740 -0.000 0.000 2.258 126 C HN 1.037 nan 8.230 nan 0.000 0.493 127 S N 2.086 117.781 115.700 -0.008 0.000 2.564 127 S HA 0.225 4.695 4.470 0.000 0.000 0.278 127 S C -1.784 172.812 174.600 -0.007 0.000 1.333 127 S CA -0.682 57.512 58.200 -0.009 0.000 1.048 127 S CB 0.679 63.872 63.200 -0.013 0.000 0.900 127 S HN 0.590 nan 8.310 nan 0.000 0.505 128 P HA 0.002 nan 4.420 nan 0.000 0.261 128 P C -0.017 177.279 177.300 -0.007 0.000 1.288 128 P CA 0.592 63.689 63.100 -0.006 0.000 0.751 128 P CB -0.369 31.327 31.700 -0.006 0.000 1.103 129 N N -1.250 117.445 118.700 -0.008 0.000 2.217 129 N HA 0.069 4.809 4.740 0.000 0.000 0.239 129 N C -0.304 175.200 175.510 -0.010 0.000 1.330 129 N CA -0.341 52.704 53.050 -0.009 0.000 0.838 129 N CB -0.302 38.179 38.487 -0.010 0.000 1.287 129 N HN 0.010 nan 8.380 nan 0.000 0.498 130 I N -1.983 118.581 120.570 -0.010 0.000 2.957 130 I HA 0.495 4.665 4.170 0.000 0.000 0.310 130 I C -0.672 175.440 176.117 -0.009 0.000 1.063 130 I CA -1.253 60.040 61.300 -0.011 0.000 1.033 130 I CB 0.787 38.779 38.000 -0.013 0.000 1.230 130 I HN -0.196 nan 8.210 nan 0.000 0.447 131 D N 3.397 123.791 120.400 -0.010 0.000 2.380 131 D HA 0.166 4.806 4.640 0.000 0.000 0.270 131 D C 1.453 177.748 176.300 -0.008 0.000 1.363 131 D CA 0.446 54.441 54.000 -0.009 0.000 1.057 131 D CB 0.532 41.326 40.800 -0.011 0.000 1.096 131 D HN 0.848 nan 8.370 nan 0.000 0.524 132 A N 2.968 125.785 122.820 -0.005 0.000 1.942 132 A HA -0.275 4.045 4.320 0.000 0.000 0.227 132 A C 1.946 179.528 177.584 -0.004 0.000 1.445 132 A CA 3.101 55.136 52.037 -0.003 0.000 0.704 132 A CB -0.358 18.642 19.000 -0.001 0.000 0.841 132 A HN 0.651 nan 8.150 nan 0.000 0.495 133 A N -2.587 120.230 122.820 -0.006 0.000 2.048 133 A HA 0.376 4.696 4.320 0.000 0.000 0.197 133 A C 1.489 179.066 177.584 -0.011 0.000 1.486 133 A CA 1.082 53.114 52.037 -0.009 0.000 1.029 133 A CB -0.313 18.683 19.000 -0.008 0.000 1.101 133 A HN 1.147 nan 8.150 nan 0.000 0.470 134 S N 1.466 117.160 115.700 -0.009 0.000 3.227 134 S HA 0.444 4.914 4.470 0.000 0.000 0.249 134 S C 0.098 174.691 174.600 -0.012 0.000 1.322 134 S CA -0.283 57.913 58.200 -0.008 0.000 1.253 134 S CB -1.511 61.687 63.200 -0.004 0.000 1.076 134 S HN 0.724 nan 8.310 nan 0.000 0.471 135 L N -1.774 119.438 121.223 -0.019 0.000 2.333 135 L HA 0.793 5.133 4.340 0.000 0.000 0.280 135 L C -0.723 176.126 176.870 -0.034 0.000 1.004 135 L CA -1.266 53.557 54.840 -0.029 0.000 0.820 135 L CB 1.191 43.228 42.059 -0.035 0.000 1.247 135 L HN -0.227 nan 8.230 nan 0.000 0.416 136 K N 2.466 122.852 120.400 -0.024 0.000 2.258 136 K HA 0.249 4.569 4.320 0.000 0.000 0.264 136 K C -0.269 176.306 176.600 -0.041 0.000 1.007 136 K CA -0.409 55.879 56.287 0.001 0.000 0.941 136 K CB 0.474 33.022 32.500 0.080 0.000 0.966 136 K HN 0.419 nan 8.250 nan 0.000 0.480 137 K N 1.747 122.107 120.400 -0.068 0.000 2.320 137 K HA 0.020 4.340 4.320 0.000 0.000 0.273 137 K C 0.317 176.694 176.600 -0.371 0.000 1.146 137 K CA 0.820 56.995 56.287 -0.188 0.000 1.144 137 K CB -0.733 31.692 32.500 -0.124 0.000 0.878 137 K HN 0.887 nan 8.250 nan 0.000 0.458 138 G N 2.973 111.469 108.800 -0.507 0.000 2.401 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.283 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.283 138 G C -0.138 174.625 174.900 -0.229 0.000 1.117 138 G CA -0.012 44.634 45.100 -0.757 0.000 1.051 138 G HN 0.676 nan 8.290 nan 0.000 0.510 139 Q N -0.250 119.490 119.800 -0.100 0.000 2.193 139 Q HA 0.735 5.075 4.340 0.000 0.000 0.246 139 Q C 0.373 176.340 176.000 -0.055 0.000 0.959 139 Q CA -0.610 55.099 55.803 -0.158 0.000 0.904 139 Q CB 0.789 29.250 28.738 -0.463 0.000 1.238 139 Q HN 0.219 nan 8.270 nan 0.000 0.469 140 T N 0.813 115.339 114.554 -0.047 0.000 2.940 140 T HA 0.334 4.684 4.350 0.000 0.000 0.309 140 T C 0.178 174.881 174.700 0.004 0.000 1.056 140 T CA -0.443 61.656 62.100 -0.001 0.000 1.137 140 T CB 0.681 69.499 68.868 -0.082 0.000 0.976 140 T HN 0.573 nan 8.240 nan 0.000 0.547 141 V N 1.253 121.225 119.914 0.096 0.000 3.165 141 V HA 0.818 4.938 4.120 0.000 0.000 0.309 141 V C -1.132 175.071 176.094 0.182 0.000 1.267 141 V CA -1.453 60.907 62.300 0.100 0.000 1.067 141 V CB 2.411 34.255 31.823 0.035 0.000 1.082 141 V HN 0.870 nan 8.190 nan 0.000 0.451 142 R N 0.402 120.944 120.500 0.069 0.000 2.803 142 R HA 0.882 5.222 4.340 0.000 0.000 0.276 142 R C -1.854 174.411 176.300 -0.058 0.000 0.978 142 R CA -0.735 55.337 56.100 -0.047 0.000 0.939 142 R CB 1.958 32.174 30.300 -0.140 0.000 1.179 142 R HN 0.811 nan 8.270 nan 0.000 0.472 143 L N 2.763 123.926 121.223 -0.100 0.000 2.401 143 L HA 0.414 4.754 4.340 0.000 0.000 0.266 143 L C 0.227 177.047 176.870 -0.082 0.000 0.991 143 L CA -0.814 53.989 54.840 -0.062 0.000 0.818 143 L CB 1.876 43.917 42.059 -0.031 0.000 1.321 143 L HN 0.777 nan 8.230 nan 0.000 0.413 144 N N 1.074 119.739 118.700 -0.057 0.000 2.379 144 N HA 0.068 4.808 4.740 0.000 0.000 0.284 144 N C 0.686 176.168 175.510 -0.047 0.000 1.330 144 N CA -0.086 52.931 53.050 -0.056 0.000 0.933 144 N CB 0.146 38.608 38.487 -0.042 0.000 1.078 144 N HN 0.747 nan 8.380 nan 0.000 0.490 145 E N -0.005 120.173 120.200 -0.037 0.000 1.987 145 E HA -0.031 4.319 4.350 0.000 0.000 0.198 145 E C 0.821 177.407 176.600 -0.023 0.000 0.968 145 E CA 0.791 57.174 56.400 -0.028 0.000 0.867 145 E CB -0.517 29.169 29.700 -0.023 0.000 0.819 145 E HN 0.653 nan 8.360 nan 0.000 0.516 146 A N 0.916 123.724 122.820 -0.020 0.000 2.626 146 A HA 0.116 4.436 4.320 0.000 0.000 0.238 146 A C 0.173 177.748 177.584 -0.016 0.000 1.641 146 A CA 0.239 52.266 52.037 -0.016 0.000 1.449 146 A CB -1.628 17.364 19.000 -0.014 0.000 0.888 146 A HN 0.507 nan 8.150 nan 0.000 0.628 147 L N -0.740 120.473 121.223 -0.017 0.000 3.887 147 L HA -0.197 4.143 4.340 0.000 0.000 0.546 147 L C -0.224 176.638 176.870 -0.013 0.000 1.196 147 L CA 0.655 55.486 54.840 -0.014 0.000 0.777 147 L CB -2.265 39.787 42.059 -0.011 0.000 1.346 147 L HN 0.420 nan 8.230 nan 0.000 0.810 148 T N -0.337 114.207 114.554 -0.017 0.000 2.881 148 T HA 0.589 4.939 4.350 0.000 0.000 0.290 148 T C 0.356 175.046 174.700 -0.018 0.000 1.000 148 T CA -0.676 61.415 62.100 -0.014 0.000 0.978 148 T CB 2.231 71.091 68.868 -0.014 0.000 0.997 148 T HN 0.111 nan 8.240 nan 0.000 0.443 149 V N 3.135 123.041 119.914 -0.013 0.000 2.963 149 V HA 0.229 4.349 4.120 0.000 0.000 0.306 149 V C 1.273 177.355 176.094 -0.020 0.000 1.077 149 V CA -0.075 62.217 62.300 -0.014 0.000 1.124 149 V CB 0.741 32.560 31.823 -0.007 0.000 0.987 149 V HN 0.886 nan 8.190 nan 0.000 0.487 150 V N -0.275 119.623 119.914 -0.026 0.000 3.294 150 V HA 0.429 4.549 4.120 0.000 0.000 0.255 150 V C 0.246 176.325 176.094 -0.025 0.000 1.528 150 V CA 0.145 62.428 62.300 -0.028 0.000 1.086 150 V CB 0.032 31.832 31.823 -0.038 0.000 0.906 150 V HN 0.832 nan 8.190 nan 0.000 0.433 151 E N 0.330 120.517 120.200 -0.022 0.000 2.340 151 E HA 0.755 5.105 4.350 0.000 0.000 0.273 151 E C -0.548 176.045 176.600 -0.012 0.000 0.891 151 E CA -0.176 56.214 56.400 -0.016 0.000 0.757 151 E CB 2.413 32.104 29.700 -0.014 0.000 1.231 151 E HN 0.484 nan 8.360 nan 0.000 0.439 152 A N 1.717 124.523 122.820 -0.022 0.000 2.304 152 A HA 0.779 5.099 4.320 0.000 0.000 0.271 152 A C 0.320 177.876 177.584 -0.046 0.000 1.091 152 A CA 0.501 52.512 52.037 -0.043 0.000 0.812 152 A CB 0.929 19.898 19.000 -0.052 0.000 1.056 152 A HN 0.683 nan 8.150 nan 0.000 0.489 153 G N -1.081 107.659 108.800 -0.100 0.000 3.003 153 G HA2 0.632 4.592 3.960 0.000 0.000 0.243 153 G HA3 0.632 4.592 3.960 0.000 0.000 0.243 153 G C -0.230 174.508 174.900 -0.270 0.000 1.176 153 G CA 0.529 45.557 45.100 -0.120 0.000 0.812 153 G HN 0.978 nan 8.290 nan 0.000 0.584 154 T N -1.047 113.310 114.554 -0.328 0.000 2.529 154 T HA 0.566 4.916 4.350 0.000 0.000 0.224 154 T C -1.331 172.960 174.700 -0.682 0.000 0.791 154 T CA -0.329 61.452 62.100 -0.532 0.000 1.241 154 T CB 0.848 69.589 68.868 -0.212 0.000 1.554 154 T HN 0.184 nan 8.240 nan 0.000 0.491 155 F N 1.796 121.787 119.950 0.069 0.000 2.564 155 F HA 0.439 4.966 4.527 0.000 0.000 0.361 155 F C 0.331 176.180 175.800 0.083 0.000 1.161 155 F CA -1.443 56.669 58.000 0.187 0.000 1.198 155 F CB 0.400 39.517 39.000 0.195 0.000 1.424 155 F HN 0.556 nan 8.300 nan 0.000 0.517 156 E N 2.205 122.454 120.200 0.081 0.000 3.250 156 E HA 0.078 4.428 4.350 0.000 0.000 0.244 156 E C 0.018 176.508 176.600 -0.184 0.000 0.931 156 E CA 0.209 56.519 56.400 -0.150 0.000 0.954 156 E CB 0.363 29.871 29.700 -0.320 0.000 0.894 156 E HN 0.619 nan 8.360 nan 0.000 0.560 157 A N 5.018 127.788 122.820 -0.084 0.000 3.150 157 A HA 0.432 4.752 4.320 0.000 0.000 0.328 157 A C -1.088 176.448 177.584 -0.080 0.000 1.104 157 A CA -0.424 51.586 52.037 -0.045 0.000 0.937 157 A CB 0.059 19.081 19.000 0.037 0.000 1.073 157 A HN 0.424 nan 8.150 nan 0.000 0.497 158 V N -1.598 118.230 119.914 -0.144 0.000 2.739 158 V HA 0.914 5.034 4.120 0.000 0.000 0.293 158 V C 0.064 176.079 176.094 -0.132 0.000 1.199 158 V CA 0.026 62.257 62.300 -0.114 0.000 0.931 158 V CB 0.623 32.383 31.823 -0.105 0.000 1.052 158 V HN 1.589 nan 8.190 nan 0.000 0.441 159 G N 3.032 111.776 108.800 -0.094 0.000 2.441 159 G HA2 0.313 4.273 3.960 0.000 0.000 0.222 159 G HA3 0.313 4.273 3.960 0.000 0.000 0.222 159 G C -1.165 173.698 174.900 -0.061 0.000 1.254 159 G CA -0.120 44.927 45.100 -0.088 0.000 0.959 159 G HN 0.951 nan 8.290 nan 0.000 0.474 160 E N -0.264 119.907 120.200 -0.049 0.000 2.373 160 E HA 0.465 4.815 4.350 0.000 0.000 0.263 160 E C -0.593 176.006 176.600 -0.003 0.000 1.073 160 E CA -0.495 55.886 56.400 -0.032 0.000 0.894 160 E CB 0.591 30.280 29.700 -0.017 0.000 1.008 160 E HN 0.224 nan 8.360 nan 0.000 0.420 161 I N 2.797 123.370 120.570 0.004 0.000 2.389 161 I HA 0.218 4.388 4.170 0.000 0.000 0.288 161 I C -0.220 175.921 176.117 0.041 0.000 0.999 161 I CA -0.298 61.015 61.300 0.022 0.000 1.129 161 I CB 1.118 39.126 38.000 0.012 0.000 1.288 161 I HN 0.361 nan 8.210 nan 0.000 0.444 162 S N 3.879 119.606 115.700 0.046 0.000 2.718 162 S HA 0.739 5.209 4.470 0.000 0.000 0.300 162 S C -0.010 174.612 174.600 0.036 0.000 1.117 162 S CA -0.515 57.714 58.200 0.048 0.000 1.002 162 S CB 1.864 65.094 63.200 0.049 0.000 1.092 162 S HN 0.653 nan 8.310 nan 0.000 0.542 163 T N 1.186 115.758 114.554 0.030 0.000 2.895 163 T HA 0.565 4.915 4.350 0.000 0.000 0.283 163 T C -0.788 173.923 174.700 0.017 0.000 1.014 163 T CA -0.705 61.408 62.100 0.021 0.000 1.037 163 T CB 0.979 69.857 68.868 0.017 0.000 1.006 163 T HN 0.277 nan 8.240 nan 0.000 0.468 164 L N 2.497 123.728 121.223 0.014 0.000 2.255 164 L HA 0.566 4.906 4.340 0.000 0.000 0.289 164 L C 1.017 177.889 176.870 0.004 0.000 1.046 164 L CA -0.705 54.141 54.840 0.010 0.000 0.816 164 L CB 0.884 42.949 42.059 0.010 0.000 1.197 164 L HN 0.697 nan 8.230 nan 0.000 0.427 165 R N 3.644 124.145 120.500 0.001 0.000 2.052 165 R HA 0.176 4.516 4.340 0.000 0.000 0.224 165 R C -0.071 176.226 176.300 -0.005 0.000 1.165 165 R CA 1.634 57.732 56.100 -0.003 0.000 0.939 165 R CB 0.135 30.431 30.300 -0.006 0.000 0.834 165 R HN 0.798 nan 8.270 nan 0.000 0.435 166 E N -0.573 119.622 120.200 -0.008 0.000 2.429 166 E HA 0.314 4.664 4.350 0.000 0.000 0.276 166 E C -0.856 175.738 176.600 -0.011 0.000 0.953 166 E CA -0.954 55.440 56.400 -0.010 0.000 0.787 166 E CB 1.431 31.124 29.700 -0.012 0.000 1.307 166 E HN 0.062 nan 8.360 nan 0.000 0.458 167 I N 0.505 121.068 120.570 -0.013 0.000 3.156 167 I HA 0.252 4.422 4.170 0.000 0.000 0.306 167 I C 0.339 176.445 176.117 -0.019 0.000 1.048 167 I CA -0.757 60.535 61.300 -0.013 0.000 1.207 167 I CB 0.125 38.115 38.000 -0.016 0.000 1.456 167 I HN 0.434 nan 8.210 nan 0.000 0.616 168 L N 1.626 122.837 121.223 -0.020 0.000 2.360 168 L HA 0.460 4.800 4.340 0.000 0.000 0.271 168 L C 1.443 178.299 176.870 -0.024 0.000 1.057 168 L CA -0.469 54.356 54.840 -0.026 0.000 0.803 168 L CB 1.617 43.655 42.059 -0.035 0.000 1.207 168 L HN 0.926 nan 8.230 nan 0.000 0.445 169 A N 2.670 125.476 122.820 -0.024 0.000 1.826 169 A HA -0.349 3.971 4.320 0.000 0.000 0.267 169 A C 0.938 178.511 177.584 -0.018 0.000 2.510 169 A CA 2.745 54.770 52.037 -0.020 0.000 0.865 169 A CB -1.463 17.526 19.000 -0.019 0.000 0.830 169 A HN 0.961 nan 8.150 nan 0.000 0.508 170 D N -2.557 117.839 120.400 -0.008 0.000 3.071 170 D HA 0.437 5.077 4.640 0.000 0.000 0.259 170 D C 0.836 177.108 176.300 -0.046 0.000 1.331 170 D CA 0.541 54.540 54.000 -0.002 0.000 0.861 170 D CB -0.607 40.223 40.800 0.051 0.000 1.059 170 D HN 1.040 nan 8.370 nan 0.000 0.486 171 G N 0.882 109.637 108.800 -0.075 0.000 2.352 171 G HA2 -0.364 3.596 3.960 0.000 0.000 0.295 171 G HA3 -0.364 3.596 3.960 0.000 0.000 0.295 171 G C 0.702 175.455 174.900 -0.245 0.000 0.991 171 G CA 0.757 45.769 45.100 -0.148 0.000 0.796 171 G HN 0.598 nan 8.290 nan 0.000 0.511 172 H N -1.123 117.981 119.070 0.057 0.000 3.255 172 H HA 0.203 4.759 4.556 0.000 0.000 0.256 172 H C 1.496 176.899 175.328 0.124 0.000 1.049 172 H CA 0.586 56.706 56.048 0.119 0.000 1.202 172 H CB 0.841 30.714 29.762 0.185 0.000 1.497 172 H HN 0.521 nan 8.280 nan 0.000 0.503 173 R N 0.095 120.675 120.500 0.135 0.000 2.795 173 R HA 0.770 5.110 4.340 0.000 0.000 0.275 173 R C -1.063 175.236 176.300 -0.000 0.000 0.981 173 R CA -0.866 55.252 56.100 0.029 0.000 0.917 173 R CB 2.849 33.085 30.300 -0.107 0.000 1.202 173 R HN 0.051 nan 8.270 nan 0.000 0.469 174 A N 1.672 124.482 122.820 -0.018 0.000 2.549 174 A HA 0.517 4.837 4.320 0.000 0.000 0.297 174 A C -1.622 175.946 177.584 -0.026 0.000 1.061 174 A CA -0.692 51.337 52.037 -0.014 0.000 0.690 174 A CB 1.566 20.571 19.000 0.008 0.000 1.287 174 A HN 0.536 nan 8.150 nan 0.000 0.402 175 L N 2.226 123.436 121.223 -0.023 0.000 2.313 175 L HA 0.564 4.904 4.340 0.000 0.000 0.282 175 L C -0.137 176.728 176.870 -0.007 0.000 1.092 175 L CA 0.186 55.013 54.840 -0.021 0.000 0.831 175 L CB 1.190 43.236 42.059 -0.021 0.000 1.159 175 L HN 0.734 nan 8.230 nan 0.000 0.442 176 V N 3.403 123.316 119.914 -0.002 0.000 2.823 176 V HA 0.752 4.872 4.120 0.000 0.000 0.312 176 V C -0.337 175.763 176.094 0.009 0.000 1.072 176 V CA -0.961 61.345 62.300 0.010 0.000 0.937 176 V CB 1.653 33.490 31.823 0.024 0.000 1.013 176 V HN 0.535 nan 8.190 nan 0.000 0.430 177 V N 1.501 121.421 119.914 0.011 0.000 2.481 177 V HA 0.951 5.071 4.120 0.000 0.000 0.286 177 V C 0.795 176.904 176.094 0.025 0.000 1.042 177 V CA 0.660 62.965 62.300 0.008 0.000 0.928 177 V CB 0.521 32.344 31.823 0.001 0.000 0.986 177 V HN 1.259 nan 8.190 nan 0.000 0.462 178 G N 3.156 111.972 108.800 0.027 0.000 3.022 178 G HA2 0.214 4.174 3.960 0.000 0.000 0.157 178 G HA3 0.214 4.174 3.960 0.000 0.000 0.157 178 G C 0.642 175.606 174.900 0.106 0.000 1.691 178 G CA 0.564 45.714 45.100 0.083 0.000 1.079 178 G HN 1.152 nan 8.290 nan 0.000 0.549 179 H N -1.524 117.549 119.070 0.005 0.000 2.422 179 H HA 0.624 5.180 4.556 0.000 0.000 0.303 179 H C 1.267 176.597 175.328 0.003 0.000 1.033 179 H CA 0.312 56.362 56.048 0.004 0.000 1.335 179 H CB -0.127 29.637 29.762 0.004 0.000 1.458 179 H HN 0.525 nan 8.280 nan 0.000 0.556 180 A N 1.253 123.612 122.820 -0.768 0.000 2.363 180 A HA 0.118 4.438 4.320 0.000 0.000 0.270 180 A C -0.361 177.081 177.584 -0.237 0.000 1.121 180 A CA -0.327 51.448 52.037 -0.437 0.000 0.800 180 A CB 0.106 18.801 19.000 -0.507 0.000 1.052 180 A HN 0.472 nan 8.150 nan 0.000 0.493 181 D N 1.487 121.810 120.400 -0.128 0.000 2.629 181 D HA 0.090 4.730 4.640 0.000 0.000 0.259 181 D C 0.388 176.648 176.300 -0.066 0.000 1.305 181 D CA 0.790 54.746 54.000 -0.074 0.000 0.937 181 D CB -0.391 40.380 40.800 -0.048 0.000 1.055 181 D HN 0.761 nan 8.370 nan 0.000 0.471 182 E N -0.216 119.933 120.200 -0.085 0.000 2.318 182 E HA 0.406 4.755 4.350 0.000 0.000 0.265 182 E C -0.263 176.319 176.600 -0.030 0.000 1.069 182 E CA -0.699 55.668 56.400 -0.055 0.000 0.893 182 E CB 1.073 30.738 29.700 -0.059 0.000 1.076 182 E HN 0.051 nan 8.360 nan 0.000 0.414 183 E N 1.419 121.607 120.200 -0.021 0.000 2.165 183 E HA 0.401 4.751 4.350 0.000 0.000 0.266 183 E C -0.737 175.856 176.600 -0.012 0.000 0.889 183 E CA -0.738 55.653 56.400 -0.015 0.000 0.756 183 E CB 1.715 31.404 29.700 -0.018 0.000 1.131 183 E HN 0.342 nan 8.360 nan 0.000 0.411 184 R N 1.268 121.764 120.500 -0.007 0.000 2.854 184 R HA 0.609 4.949 4.340 0.000 0.000 0.271 184 R C -1.061 175.225 176.300 -0.023 0.000 0.996 184 R CA -0.980 55.115 56.100 -0.009 0.000 0.961 184 R CB 2.227 32.532 30.300 0.009 0.000 1.182 184 R HN 0.213 nan 8.270 nan 0.000 0.479 185 V N 2.877 122.764 119.914 -0.045 0.000 2.417 185 V HA 0.439 4.559 4.120 0.000 0.000 0.291 185 V C -0.657 175.380 176.094 -0.095 0.000 1.024 185 V CA -0.474 61.778 62.300 -0.080 0.000 0.861 185 V CB 1.856 33.607 31.823 -0.119 0.000 0.985 185 V HN 0.453 nan 8.190 nan 0.000 0.436 186 V N 3.709 123.579 119.914 -0.073 0.000 2.823 186 V HA 0.623 4.743 4.120 0.000 0.000 0.312 186 V C -0.763 175.313 176.094 -0.030 0.000 1.072 186 V CA -1.050 61.234 62.300 -0.026 0.000 0.937 186 V CB 1.817 33.669 31.823 0.047 0.000 1.013 186 V HN 0.891 nan 8.190 nan 0.000 0.430 187 W N 2.135 123.256 121.300 -0.297 0.000 2.260 187 W HA 0.838 5.498 4.660 0.000 0.000 0.366 187 W C -0.779 175.673 176.519 -0.110 0.000 1.315 187 W CA -1.526 55.662 57.345 -0.262 0.000 1.458 187 W CB -0.274 28.936 29.460 -0.417 0.000 1.255 187 W HN 0.285 nan 8.180 nan 0.000 0.671 188 L N 1.566 122.977 121.223 0.313 0.000 2.346 188 L HA 0.769 5.109 4.340 0.000 0.000 0.274 188 L C 0.322 177.328 176.870 0.227 0.000 1.007 188 L CA -1.086 53.886 54.840 0.220 0.000 0.818 188 L CB 1.216 43.346 42.059 0.118 0.000 1.284 188 L HN 0.589 nan 8.230 nan 0.000 0.424 189 A N 0.688 123.501 122.820 -0.012 0.000 2.279 189 A HA 0.431 4.751 4.320 0.000 0.000 0.303 189 A C 0.547 178.007 177.584 -0.207 0.000 1.108 189 A CA -0.416 51.491 52.037 -0.216 0.000 0.830 189 A CB 0.400 19.063 19.000 -0.561 0.000 1.106 189 A HN 0.835 nan 8.150 nan 0.000 0.493 190 D N 0.864 121.178 120.400 -0.144 0.000 2.269 190 D HA -0.146 4.494 4.640 0.000 0.000 0.191 190 D C -1.182 175.043 176.300 -0.124 0.000 1.007 190 D CA 2.276 56.235 54.000 -0.069 0.000 0.855 190 D CB -1.487 39.313 40.800 0.000 0.000 0.979 190 D HN 0.397 nan 8.370 nan 0.000 0.452 191 P HA -0.061 nan 4.420 nan 0.000 0.304 191 P C 0.207 177.414 177.300 -0.155 0.000 1.487 191 P CA 0.789 63.774 63.100 -0.191 0.000 0.753 191 P CB -0.576 30.938 31.700 -0.310 0.000 1.663 192 L N -2.223 118.934 121.223 -0.109 0.000 3.017 192 L HA 0.232 4.572 4.340 0.000 0.000 0.265 192 L C 0.914 177.761 176.870 -0.037 0.000 1.128 192 L CA 0.043 54.844 54.840 -0.066 0.000 0.984 192 L CB 0.183 42.207 42.059 -0.058 0.000 1.464 192 L HN -0.095 nan 8.230 nan 0.000 0.556 193 I N -2.161 118.393 120.570 -0.028 0.000 2.979 193 I HA 0.612 4.782 4.170 0.000 0.000 0.337 193 I C 0.268 176.380 176.117 -0.008 0.000 1.453 193 I CA -0.712 60.575 61.300 -0.021 0.000 0.891 193 I CB 0.419 38.400 38.000 -0.032 0.000 1.887 193 I HN -0.085 nan 8.210 nan 0.000 0.546 194 A N 0.756 123.569 122.820 -0.010 0.000 2.322 194 A HA 0.537 4.857 4.320 0.000 0.000 0.269 194 A C 1.238 178.819 177.584 -0.006 0.000 1.094 194 A CA -0.264 51.773 52.037 -0.001 0.000 0.807 194 A CB 0.618 19.618 19.000 0.001 0.000 1.047 194 A HN 0.438 nan 8.150 nan 0.000 0.487 195 E N 1.184 121.383 120.200 -0.002 0.000 2.051 195 E HA -0.161 4.189 4.350 0.000 0.000 0.192 195 E C 0.736 177.333 176.600 -0.005 0.000 0.991 195 E CA 1.395 57.792 56.400 -0.005 0.000 0.799 195 E CB -0.321 29.378 29.700 -0.002 0.000 0.748 195 E HN 0.877 nan 8.360 nan 0.000 0.449 196 D N 0.898 121.296 120.400 -0.002 0.000 2.489 196 D HA -0.128 4.512 4.640 0.000 0.000 0.265 196 D C 0.139 176.437 176.300 -0.003 0.000 1.305 196 D CA 0.311 54.310 54.000 -0.001 0.000 0.963 196 D CB -0.591 40.210 40.800 0.002 0.000 0.984 196 D HN 0.120 nan 8.370 nan 0.000 0.492 197 L N 0.710 121.929 121.223 -0.007 0.000 2.287 197 L HA 0.348 4.688 4.340 0.000 0.000 0.287 197 L C -2.179 174.687 176.870 -0.008 0.000 1.022 197 L CA -2.087 52.748 54.840 -0.008 0.000 0.814 197 L CB 1.684 43.736 42.059 -0.013 0.000 1.217 197 L HN -0.292 nan 8.230 nan 0.000 0.420 198 P HA 0.014 nan 4.420 nan 0.000 0.269 198 P C -0.079 177.217 177.300 -0.006 0.000 1.215 198 P CA -0.186 62.911 63.100 -0.005 0.000 0.780 198 P CB 0.867 32.565 31.700 -0.004 0.000 0.898 199 D N 0.969 121.365 120.400 -0.006 0.000 2.348 199 D HA 0.007 4.647 4.640 0.000 0.000 0.211 199 D C 1.118 177.415 176.300 -0.005 0.000 0.998 199 D CA 0.643 54.639 54.000 -0.006 0.000 0.873 199 D CB -0.096 40.701 40.800 -0.006 0.000 0.925 199 D HN 0.673 nan 8.370 nan 0.000 0.524 200 G N 2.039 110.837 108.800 -0.004 0.000 2.379 200 G HA2 -0.308 3.652 3.960 0.000 0.000 0.297 200 G HA3 -0.308 3.652 3.960 0.000 0.000 0.297 200 G C 0.608 175.507 174.900 -0.002 0.000 1.004 200 G CA 0.800 45.898 45.100 -0.003 0.000 0.921 200 G HN 0.409 nan 8.290 nan 0.000 0.511 201 L N -3.233 117.988 121.223 -0.003 0.000 3.434 201 L HA -0.223 4.117 4.340 0.000 0.000 0.332 201 L C -0.760 176.109 176.870 -0.002 0.000 1.130 201 L CA 1.305 56.143 54.840 -0.002 0.000 1.259 201 L CB -0.819 41.239 42.059 -0.002 0.000 1.246 201 L HN 0.392 nan 8.230 nan 0.000 0.520 202 P HA 0.203 nan 4.420 nan 0.000 0.345 202 P C -0.483 176.816 177.300 -0.001 0.000 1.344 202 P CA -0.189 62.910 63.100 -0.002 0.000 0.803 202 P CB 0.340 32.039 31.700 -0.002 0.000 1.876 203 E N -1.827 118.372 120.200 -0.001 0.000 2.603 203 E HA 0.295 4.645 4.350 0.000 0.000 0.211 203 E C 1.373 177.973 176.600 -0.001 0.000 0.995 203 E CA -0.191 56.209 56.400 -0.001 0.000 0.990 203 E CB -0.272 29.428 29.700 -0.001 0.000 1.036 203 E HN 0.283 nan 8.360 nan 0.000 0.475 204 A N 0.414 123.234 122.820 -0.001 0.000 2.015 204 A HA -0.007 4.313 4.320 0.000 0.000 0.219 204 A C 0.646 178.230 177.584 -0.000 0.000 1.163 204 A CA 0.779 52.816 52.037 -0.001 0.000 0.646 204 A CB 0.174 19.173 19.000 -0.001 0.000 0.806 204 A HN 0.135 nan 8.150 nan 0.000 0.448 205 L N -0.152 121.070 121.223 -0.000 0.000 2.346 205 L HA 0.539 4.879 4.340 0.000 0.000 0.274 205 L C -0.888 175.982 176.870 0.000 0.000 1.007 205 L CA -0.504 54.336 54.840 -0.000 0.000 0.818 205 L CB 1.440 43.499 42.059 -0.000 0.000 1.284 205 L HN 0.183 nan 8.230 nan 0.000 0.424 206 N N 1.932 120.632 118.700 0.000 0.000 2.249 206 N HA 0.534 5.274 4.740 0.000 0.000 0.296 206 N C -1.725 173.786 175.510 0.001 0.000 1.051 206 N CA -0.200 52.850 53.050 0.000 0.000 0.815 206 N CB 2.123 40.611 38.487 0.001 0.000 1.487 206 N HN 0.508 nan 8.380 nan 0.000 0.475 207 D N 1.962 122.363 120.400 0.001 0.000 3.102 207 D HA 0.048 4.688 4.640 0.000 0.000 0.130 207 D C -1.288 175.013 176.300 0.001 0.000 0.974 207 D CA -0.165 53.836 54.000 0.001 0.000 1.775 207 D CB 0.016 40.816 40.800 0.001 0.000 1.204 207 D HN 0.371 nan 8.370 nan 0.000 0.835 208 D N 0.496 120.897 120.400 0.002 0.000 2.462 208 D HA 0.040 4.680 4.640 0.000 0.000 0.221 208 D C 1.991 178.292 176.300 0.002 0.000 1.173 208 D CA 0.421 54.422 54.000 0.001 0.000 0.831 208 D CB 0.478 41.278 40.800 0.001 0.000 1.001 208 D HN 0.469 nan 8.370 nan 0.000 0.499 209 T N -1.099 113.457 114.554 0.003 0.000 3.003 209 T HA -0.195 4.155 4.350 0.000 0.000 0.270 209 T C 0.813 175.516 174.700 0.004 0.000 1.153 209 T CA 0.499 62.601 62.100 0.004 0.000 1.089 209 T CB -0.298 68.573 68.868 0.004 0.000 0.838 209 T HN 0.230 nan 8.240 nan 0.000 0.562 210 R N 0.530 121.032 120.500 0.003 0.000 2.711 210 R HA 0.639 4.979 4.340 0.000 0.000 0.284 210 R C -3.079 173.221 176.300 0.001 0.000 0.968 210 R CA -2.658 53.444 56.100 0.003 0.000 0.924 210 R CB 0.054 30.355 30.300 0.003 0.000 1.162 210 R HN 0.000 nan 8.270 nan 0.000 0.465 211 P HA -0.109 nan 4.420 nan 0.000 0.268 211 P C -0.620 176.676 177.300 -0.006 0.000 1.189 211 P CA 0.311 63.409 63.100 -0.004 0.000 0.771 211 P CB 0.438 32.136 31.700 -0.003 0.000 0.822 212 R N -0.472 120.023 120.500 -0.009 0.000 3.034 212 R HA 0.510 4.850 4.340 0.000 0.000 0.264 212 R C -1.167 175.125 176.300 -0.013 0.000 1.030 212 R CA -1.131 54.963 56.100 -0.009 0.000 0.903 212 R CB 0.834 31.130 30.300 -0.007 0.000 1.414 212 R HN 0.094 nan 8.270 nan 0.000 0.429 213 K N 0.761 121.154 120.400 -0.012 0.000 2.118 213 K HA 0.380 4.700 4.320 0.000 0.000 0.267 213 K C -0.550 176.042 176.600 -0.013 0.000 0.991 213 K CA -0.642 55.636 56.287 -0.015 0.000 0.916 213 K CB 1.008 33.500 32.500 -0.014 0.000 1.041 213 K HN 0.383 nan 8.250 nan 0.000 0.455 214 L N 4.815 126.029 121.223 -0.014 0.000 2.407 214 L HA 0.182 4.522 4.340 0.000 0.000 0.282 214 L C 0.344 177.209 176.870 -0.009 0.000 1.110 214 L CA 0.100 54.934 54.840 -0.011 0.000 0.863 214 L CB 0.194 42.247 42.059 -0.010 0.000 1.207 214 L HN 0.428 nan 8.230 nan 0.000 0.454 215 R N 4.526 125.022 120.500 -0.006 0.000 2.349 215 R HA 0.324 4.664 4.340 0.000 0.000 0.299 215 R C -2.311 173.986 176.300 -0.003 0.000 1.027 215 R CA -1.705 54.392 56.100 -0.005 0.000 0.958 215 R CB 0.942 31.239 30.300 -0.005 0.000 1.047 215 R HN 0.280 nan 8.270 nan 0.000 0.468 216 P HA 0.078 nan 4.420 nan 0.000 0.264 216 P C 0.194 177.493 177.300 -0.002 0.000 1.229 216 P CA 0.558 63.656 63.100 -0.003 0.000 0.780 216 P CB 0.768 32.465 31.700 -0.005 0.000 0.808 217 G N 1.936 110.736 108.800 0.001 0.000 2.321 217 G HA2 -0.115 3.845 3.960 0.000 0.000 0.174 217 G HA3 -0.115 3.845 3.960 0.000 0.000 0.174 217 G C -0.175 174.728 174.900 0.004 0.000 1.008 217 G CA -0.529 44.572 45.100 0.002 0.000 0.739 217 G HN 0.401 nan 8.290 nan 0.000 0.502 218 D N 0.818 121.220 120.400 0.004 0.000 2.432 218 D HA 0.684 5.324 4.640 0.000 0.000 0.258 218 D C 0.526 176.832 176.300 0.011 0.000 1.146 218 D CA 0.427 54.431 54.000 0.006 0.000 1.015 218 D CB 1.412 42.215 40.800 0.005 0.000 1.107 218 D HN 0.352 nan 8.370 nan 0.000 0.529 219 S N 0.041 115.749 115.700 0.013 0.000 2.561 219 S HA 0.727 5.197 4.470 0.000 0.000 0.303 219 S C -0.245 174.368 174.600 0.021 0.000 1.110 219 S CA -0.952 57.259 58.200 0.018 0.000 1.034 219 S CB 0.650 63.860 63.200 0.016 0.000 1.010 219 S HN 0.447 nan 8.310 nan 0.000 0.482 220 L N 0.684 121.925 121.223 0.029 0.000 2.283 220 L HA 0.852 5.192 4.340 0.000 0.000 0.259 220 L C -1.101 175.803 176.870 0.056 0.000 1.027 220 L CA -1.448 53.415 54.840 0.039 0.000 0.828 220 L CB 1.629 43.712 42.059 0.039 0.000 1.380 220 L HN 0.707 nan 8.230 nan 0.000 0.425 221 L N 2.657 123.926 121.223 0.077 0.000 2.296 221 L HA 0.825 5.165 4.340 0.000 0.000 0.286 221 L C -0.784 176.170 176.870 0.141 0.000 1.023 221 L CA -0.523 54.365 54.840 0.080 0.000 0.812 221 L CB 1.689 43.782 42.059 0.058 0.000 1.223 221 L HN 0.681 nan 8.230 nan 0.000 0.421 222 V N 3.329 123.300 119.914 0.096 0.000 3.007 222 V HA 0.536 4.656 4.120 0.000 0.000 0.311 222 V C -1.499 174.631 176.094 0.059 0.000 1.120 222 V CA -0.549 61.834 62.300 0.139 0.000 0.980 222 V CB 2.170 34.062 31.823 0.115 0.000 1.033 222 V HN 0.881 nan 8.190 nan 0.000 0.429 223 D N 3.410 123.866 120.400 0.093 0.000 2.483 223 D HA 0.202 4.842 4.640 0.000 0.000 0.281 223 D C 1.397 177.702 176.300 0.008 0.000 1.174 223 D CA 0.542 54.541 54.000 -0.001 0.000 0.938 223 D CB 1.212 41.977 40.800 -0.058 0.000 1.002 223 D HN 0.947 nan 8.370 nan 0.000 0.501 224 T N 0.695 115.262 114.554 0.022 0.000 2.635 224 T HA -0.311 4.039 4.350 0.000 0.000 0.265 224 T C 1.767 176.474 174.700 0.012 0.000 1.058 224 T CA 0.970 63.090 62.100 0.033 0.000 1.162 224 T CB -0.029 68.868 68.868 0.047 0.000 0.859 224 T HN 0.225 nan 8.240 nan 0.000 0.449 225 K N 1.813 122.206 120.400 -0.012 0.000 1.985 225 K HA 0.078 4.398 4.320 0.000 0.000 0.210 225 K C 2.924 179.406 176.600 -0.197 0.000 1.047 225 K CA 1.567 57.856 56.287 0.004 0.000 0.932 225 K CB -1.133 31.415 32.500 0.079 0.000 0.716 225 K HN 0.533 nan 8.250 nan 0.000 0.439 226 A N -0.122 122.351 122.820 -0.578 0.000 1.851 226 A HA -0.065 4.255 4.320 0.000 0.000 0.216 226 A C 1.810 179.226 177.584 -0.281 0.000 1.195 226 A CA 2.915 54.261 52.037 -1.152 0.000 0.622 226 A CB -0.654 17.919 19.000 -0.712 0.000 0.831 226 A HN 0.501 nan 8.150 nan 0.000 0.444 227 G N -4.612 104.171 108.800 -0.028 0.000 2.273 227 G HA2 -0.085 3.875 3.960 0.000 0.000 0.162 227 G HA3 -0.085 3.875 3.960 0.000 0.000 0.162 227 G C -0.027 174.936 174.900 0.105 0.000 1.006 227 G CA 0.069 45.220 45.100 0.086 0.000 0.704 227 G HN 0.402 nan 8.290 nan 0.000 0.487 228 Y N 1.033 121.434 120.300 0.170 0.000 2.488 228 Y HA 0.730 5.280 4.550 0.000 0.000 0.325 228 Y C 0.578 176.570 175.900 0.153 0.000 1.204 228 Y CA 0.062 58.223 58.100 0.103 0.000 1.229 228 Y CB 1.994 40.364 38.460 -0.148 0.000 1.274 228 Y HN 0.410 nan 8.280 nan 0.000 0.493 229 A N 1.610 124.568 122.820 0.230 0.000 2.342 229 A HA 0.582 4.902 4.320 0.000 0.000 0.323 229 A C -0.910 176.697 177.584 0.038 0.000 1.125 229 A CA -0.458 51.704 52.037 0.208 0.000 0.785 229 A CB 0.178 19.253 19.000 0.126 0.000 1.221 229 A HN 0.822 nan 8.150 nan 0.000 0.463 230 F N 0.588 120.539 119.950 0.001 0.000 2.704 230 F HA 0.257 4.784 4.527 0.000 0.000 0.304 230 F C 1.028 176.736 175.800 -0.154 0.000 1.094 230 F CA 1.088 59.043 58.000 -0.075 0.000 1.275 230 F CB 0.632 39.633 39.000 0.002 0.000 1.073 230 F HN 0.858 nan 8.300 nan 0.000 0.586 231 E N -1.477 118.747 120.200 0.039 0.000 2.215 231 E HA 0.122 4.472 4.350 0.000 0.000 0.263 231 E C -1.289 175.317 176.600 0.010 0.000 1.425 231 E CA -1.037 55.352 56.400 -0.018 0.000 0.942 231 E CB 0.623 30.319 29.700 -0.007 0.000 1.504 231 E HN -0.040 nan 8.360 nan 0.000 0.424 232 R N 0.204 120.703 120.500 -0.001 0.000 2.674 232 R HA 0.673 5.013 4.340 0.000 0.000 0.266 232 R C -0.743 175.564 176.300 0.011 0.000 1.016 232 R CA -0.722 55.380 56.100 0.004 0.000 1.062 232 R CB 0.960 31.257 30.300 -0.005 0.000 1.142 232 R HN 0.452 nan 8.270 nan 0.000 0.517 233 I N 3.366 123.943 120.570 0.011 0.000 2.610 233 I HA 0.267 4.437 4.170 0.000 0.000 0.289 233 I C -2.344 173.777 176.117 0.008 0.000 1.163 233 I CA -2.418 58.888 61.300 0.010 0.000 1.044 233 I CB 1.710 39.717 38.000 0.012 0.000 1.251 233 I HN 0.577 nan 8.210 nan 0.000 0.424 234 P HA 0.110 nan 4.420 nan 0.000 0.266 234 P C -0.473 176.830 177.300 0.005 0.000 1.215 234 P CA -0.293 62.810 63.100 0.005 0.000 0.763 234 P CB 1.007 32.709 31.700 0.004 0.000 0.806 235 L N 5.793 127.019 121.223 0.005 0.000 2.281 235 L HA 0.241 4.581 4.340 0.000 0.000 0.285 235 L C -0.733 176.139 176.870 0.004 0.000 1.074 235 L CA -0.368 54.475 54.840 0.005 0.000 0.817 235 L CB 1.084 43.146 42.059 0.006 0.000 1.168 235 L HN 0.021 nan 8.230 nan 0.000 0.434 236 V N 6.782 126.698 119.914 0.004 0.000 2.567 236 V HA 0.407 4.527 4.120 0.000 0.000 0.289 236 V C -1.321 174.774 176.094 0.003 0.000 1.049 236 V CA -1.231 61.070 62.300 0.003 0.000 0.969 236 V CB 0.363 32.188 31.823 0.003 0.000 0.995 236 V HN 0.837 nan 8.190 nan 0.000 0.471 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.101 63.100 0.002 0.000 0.800 237 P CB 0.000 31.701 31.700 0.002 0.000 0.726