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 3m9b_1_E 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 0.000 174.589 174.600 -0.018 0.000 1.055 52 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 52 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 53 A N 1.598 124.413 122.820 -0.009 0.000 2.085 53 A HA 0.286 4.606 4.320 0.001 0.000 0.208 53 A C 1.882 179.454 177.584 -0.019 0.000 1.191 53 A CA 0.437 52.452 52.037 -0.037 0.000 0.799 53 A CB -0.184 18.809 19.000 -0.011 0.000 0.877 53 A HN 0.205 nan 8.150 nan 0.000 0.473 54 R N 0.766 121.305 120.500 0.065 0.000 2.092 54 R HA -0.135 4.206 4.340 0.001 0.000 0.231 54 R C 1.062 177.401 176.300 0.065 0.000 1.119 54 R CA 1.645 57.824 56.100 0.132 0.000 0.970 54 R CB -0.621 29.735 30.300 0.094 0.000 0.864 54 R HN 0.486 nan 8.270 nan 0.000 0.440 55 D N 0.483 120.893 120.400 0.018 0.000 2.149 55 D HA -0.209 4.432 4.640 0.001 0.000 0.194 55 D C 1.738 178.026 176.300 -0.020 0.000 1.001 55 D CA 1.557 55.558 54.000 0.002 0.000 0.849 55 D CB -0.023 40.772 40.800 -0.008 0.000 0.939 55 D HN 0.237 nan 8.370 nan 0.000 0.449 56 I N 0.515 121.037 120.570 -0.080 0.000 3.251 56 I HA -0.122 4.048 4.170 0.001 0.000 0.277 56 I C 2.040 178.062 176.117 -0.158 0.000 1.268 56 I CA 0.584 61.808 61.300 -0.127 0.000 1.449 56 I CB -0.123 37.779 38.000 -0.164 0.000 1.083 56 I HN 0.052 nan 8.210 nan 0.000 0.464 57 H N -0.249 118.821 119.070 -0.000 0.000 2.294 57 H HA -0.054 4.503 4.556 0.001 0.000 0.306 57 H C 2.006 177.333 175.328 -0.000 0.000 1.065 57 H CA 1.239 57.286 56.048 -0.000 0.000 1.343 57 H CB -0.346 29.416 29.762 -0.000 0.000 1.396 57 H HN 0.342 nan 8.280 nan 0.000 0.506 58 Q N 0.736 120.614 119.800 0.131 0.000 2.028 58 Q HA -0.200 4.140 4.340 0.001 0.000 0.213 58 Q C 2.463 178.489 176.000 0.043 0.000 1.017 58 Q CA 2.200 58.044 55.803 0.068 0.000 0.875 58 Q CB -0.187 28.579 28.738 0.046 0.000 0.962 58 Q HN 0.335 nan 8.270 nan 0.000 0.413 59 L N 0.026 121.264 121.223 0.025 0.000 1.956 59 L HA -0.234 4.107 4.340 0.001 0.000 0.216 59 L C 2.343 179.223 176.870 0.017 0.000 1.073 59 L CA 1.749 56.596 54.840 0.013 0.000 0.762 59 L CB -0.667 41.391 42.059 -0.002 0.000 0.889 59 L HN 0.338 nan 8.230 nan 0.000 0.433 60 E N -0.447 119.763 120.200 0.017 0.000 2.448 60 E HA -0.217 4.134 4.350 0.001 0.000 0.203 60 E C 1.757 178.379 176.600 0.037 0.000 1.046 60 E CA 0.821 57.236 56.400 0.024 0.000 0.871 60 E CB 0.003 29.719 29.700 0.027 0.000 0.790 60 E HN 0.514 nan 8.360 nan 0.000 0.545 61 A N -0.242 122.604 122.820 0.043 0.000 2.167 61 A HA 0.125 4.445 4.320 0.001 0.000 0.208 61 A C 1.848 179.446 177.584 0.024 0.000 1.198 61 A CA -0.092 51.968 52.037 0.038 0.000 0.863 61 A CB 0.234 19.262 19.000 0.046 0.000 0.904 61 A HN -0.004 nan 8.150 nan 0.000 0.484 62 R N -0.032 120.480 120.500 0.021 0.000 2.062 62 R HA 0.074 4.414 4.340 0.001 0.000 0.226 62 R C 1.790 178.097 176.300 0.011 0.000 1.125 62 R CA 1.270 57.379 56.100 0.014 0.000 0.966 62 R CB -0.298 30.009 30.300 0.012 0.000 0.861 62 R HN 0.514 nan 8.270 nan 0.000 0.433 63 I N 1.317 121.894 120.570 0.011 0.000 2.039 63 I HA -0.350 3.820 4.170 0.001 0.000 0.233 63 I C 1.521 177.643 176.117 0.009 0.000 1.040 63 I CA 1.624 62.929 61.300 0.009 0.000 1.308 63 I CB -0.522 37.482 38.000 0.007 0.000 1.035 63 I HN 0.202 nan 8.210 nan 0.000 0.392 64 D N 0.154 120.561 120.400 0.012 0.000 2.322 64 D HA -0.185 4.456 4.640 0.001 0.000 0.210 64 D C 2.125 178.431 176.300 0.009 0.000 0.983 64 D CA 1.441 55.448 54.000 0.011 0.000 0.902 64 D CB -0.153 40.656 40.800 0.016 0.000 0.905 64 D HN 0.271 nan 8.370 nan 0.000 0.483 65 S N -1.207 114.499 115.700 0.009 0.000 2.468 65 S HA 0.088 4.559 4.470 0.001 0.000 0.226 65 S C 1.891 176.495 174.600 0.005 0.000 1.051 65 S CA -0.159 58.045 58.200 0.007 0.000 0.943 65 S CB 0.061 63.266 63.200 0.008 0.000 0.810 65 S HN 0.135 nan 8.310 nan 0.000 0.509 66 L N 1.562 122.788 121.223 0.005 0.000 2.007 66 L HA 0.121 4.462 4.340 0.001 0.000 0.205 66 L C 2.947 179.819 176.870 0.004 0.000 1.073 66 L CA 1.220 56.063 54.840 0.004 0.000 0.744 66 L CB -0.788 41.273 42.059 0.004 0.000 0.898 66 L HN 0.409 nan 8.230 nan 0.000 0.435 67 A N -0.210 122.613 122.820 0.004 0.000 2.245 67 A HA -0.057 4.264 4.320 0.001 0.000 0.217 67 A C 1.941 179.527 177.584 0.003 0.000 1.171 67 A CA 1.668 53.707 52.037 0.003 0.000 0.688 67 A CB -0.544 18.458 19.000 0.004 0.000 0.781 67 A HN 0.468 nan 8.150 nan 0.000 0.479 68 A N -1.724 121.098 122.820 0.003 0.000 2.508 68 A HA 0.356 4.677 4.320 0.001 0.000 0.250 68 A C 1.762 179.347 177.584 0.002 0.000 1.208 68 A CA 0.424 52.463 52.037 0.003 0.000 0.960 68 A CB -0.050 18.952 19.000 0.003 0.000 1.099 68 A HN 0.428 nan 8.150 nan 0.000 0.542 69 R N 0.016 120.517 120.500 0.002 0.000 2.112 69 R HA 0.000 4.341 4.340 0.001 0.000 0.216 69 R C 1.737 178.038 176.300 0.002 0.000 1.080 69 R CA 1.216 57.317 56.100 0.002 0.000 0.996 69 R CB -0.195 30.106 30.300 0.002 0.000 0.902 69 R HN 0.503 nan 8.270 nan 0.000 0.449 70 N N -0.362 118.339 118.700 0.002 0.000 2.272 70 N HA -0.132 4.609 4.740 0.001 0.000 0.185 70 N C 1.310 176.820 175.510 0.001 0.000 1.014 70 N CA 1.452 54.502 53.050 0.001 0.000 0.870 70 N CB 0.053 38.541 38.487 0.001 0.000 0.975 70 N HN 0.020 nan 8.380 nan 0.000 0.433 71 S N -1.124 114.577 115.700 0.001 0.000 2.524 71 S HA 0.171 4.641 4.470 0.001 0.000 0.215 71 S C 1.455 176.055 174.600 0.001 0.000 0.986 71 S CA -0.111 58.090 58.200 0.001 0.000 0.911 71 S CB -0.034 63.167 63.200 0.001 0.000 0.805 71 S HN 0.292 nan 8.310 nan 0.000 0.501 72 K N 0.547 120.947 120.400 0.001 0.000 2.262 72 K HA 0.188 4.509 4.320 0.001 0.000 0.200 72 K C 1.630 178.230 176.600 0.000 0.000 1.049 72 K CA 0.522 56.810 56.287 0.001 0.000 0.979 72 K CB 0.018 32.519 32.500 0.001 0.000 0.773 72 K HN 0.338 nan 8.250 nan 0.000 0.474 73 L N 0.330 121.553 121.223 0.001 0.000 2.049 73 L HA -0.128 4.212 4.340 0.001 0.000 0.203 73 L C 2.429 179.299 176.870 0.000 0.000 1.074 73 L CA 0.471 55.311 54.840 0.000 0.000 0.749 73 L CB -0.418 41.642 42.059 0.000 0.000 0.907 73 L HN 0.160 nan 8.230 nan 0.000 0.439 74 M N 0.096 119.696 119.600 0.000 0.000 2.186 74 M HA -0.368 4.113 4.480 0.001 0.000 0.249 74 M C 2.199 178.499 176.300 -0.000 0.000 1.081 74 M CA 1.966 57.266 55.300 0.000 0.000 1.072 74 M CB -0.969 31.631 32.600 0.000 0.000 1.318 74 M HN 0.342 nan 8.290 nan 0.000 0.405 75 E N -1.324 118.876 120.200 0.000 0.000 2.086 75 E HA -0.122 4.229 4.350 0.001 0.000 0.190 75 E C 1.664 178.264 176.600 -0.000 0.000 0.975 75 E CA 1.644 58.044 56.400 -0.000 0.000 0.813 75 E CB 0.101 29.801 29.700 0.000 0.000 0.768 75 E HN 0.669 nan 8.360 nan 0.000 0.457 76 T N 0.410 114.964 114.554 -0.000 0.000 2.951 76 T HA -0.085 4.266 4.350 0.001 0.000 0.268 76 T C 1.917 176.617 174.700 -0.000 0.000 1.073 76 T CA 0.351 62.450 62.100 -0.000 0.000 1.134 76 T CB -0.101 68.767 68.868 -0.000 0.000 0.884 76 T HN 0.092 nan 8.240 nan 0.000 0.479 77 L N 0.981 122.204 121.223 -0.000 0.000 2.217 77 L HA 0.167 4.507 4.340 0.001 0.000 0.211 77 L C 2.288 179.158 176.870 -0.001 0.000 1.107 77 L CA 1.658 56.498 54.840 -0.001 0.000 0.783 77 L CB -0.820 41.239 42.059 -0.001 0.000 0.919 77 L HN 0.308 nan 8.230 nan 0.000 0.442 78 K N -0.056 120.343 120.400 -0.001 0.000 2.001 78 K HA -0.208 4.112 4.320 0.001 0.000 0.208 78 K C 1.852 178.452 176.600 -0.001 0.000 1.048 78 K CA 1.280 57.567 56.287 -0.001 0.000 0.932 78 K CB -0.073 32.426 32.500 -0.001 0.000 0.715 78 K HN 0.219 nan 8.250 nan 0.000 0.437 79 E N -0.203 119.996 120.200 -0.001 0.000 2.516 79 E HA -0.103 4.247 4.350 0.001 0.000 0.199 79 E C 1.193 177.792 176.600 -0.001 0.000 1.069 79 E CA 0.485 56.885 56.400 -0.001 0.000 0.876 79 E CB 0.225 29.924 29.700 -0.001 0.000 0.843 79 E HN 0.410 nan 8.360 nan 0.000 0.530 80 A N 0.764 123.584 122.820 -0.001 0.000 1.871 80 A HA 0.011 4.332 4.320 0.001 0.000 0.211 80 A C 2.133 179.716 177.584 -0.001 0.000 1.207 80 A CA 0.390 52.426 52.037 -0.001 0.000 0.620 80 A CB -0.184 18.815 19.000 -0.001 0.000 0.860 80 A HN 0.085 nan 8.150 nan 0.000 0.450 81 R N -0.299 120.200 120.500 -0.001 0.000 2.105 81 R HA -0.194 4.147 4.340 0.001 0.000 0.239 81 R C 2.456 178.755 176.300 -0.002 0.000 1.135 81 R CA 1.691 57.791 56.100 -0.002 0.000 0.967 81 R CB -0.253 30.046 30.300 -0.001 0.000 0.861 81 R HN 0.775 nan 8.270 nan 0.000 0.442 82 Q N 0.408 120.207 119.800 -0.002 0.000 2.364 82 Q HA -0.176 4.164 4.340 0.001 0.000 0.207 82 Q C 1.386 177.385 176.000 -0.002 0.000 0.970 82 Q CA 1.311 57.113 55.803 -0.002 0.000 0.888 82 Q CB 0.254 28.991 28.738 -0.001 0.000 0.951 82 Q HN 0.465 nan 8.270 nan 0.000 0.469 83 Q N -0.649 119.150 119.800 -0.002 0.000 2.373 83 Q HA 0.082 4.423 4.340 0.001 0.000 0.210 83 Q C 1.823 177.822 176.000 -0.002 0.000 0.913 83 Q CA -0.033 55.769 55.803 -0.002 0.000 0.911 83 Q CB 0.423 29.160 28.738 -0.002 0.000 1.040 83 Q HN 0.300 nan 8.270 nan 0.000 0.521 84 L N 0.624 121.846 121.223 -0.002 0.000 2.341 84 L HA -0.025 4.316 4.340 0.001 0.000 0.214 84 L C 1.521 178.390 176.870 -0.003 0.000 1.115 84 L CA 0.953 55.792 54.840 -0.002 0.000 0.820 84 L CB -0.077 41.981 42.059 -0.002 0.000 0.944 84 L HN 0.288 nan 8.230 nan 0.000 0.452 85 L N -0.433 120.789 121.223 -0.002 0.000 2.249 85 L HA 0.090 4.430 4.340 0.001 0.000 0.207 85 L C 2.745 179.613 176.870 -0.003 0.000 1.090 85 L CA 1.341 56.180 54.840 -0.003 0.000 0.802 85 L CB -1.488 40.570 42.059 -0.003 0.000 0.947 85 L HN 0.174 nan 8.230 nan 0.000 0.453 86 A N -0.392 122.426 122.820 -0.003 0.000 1.969 86 A HA -0.163 4.157 4.320 0.001 0.000 0.218 86 A C 2.197 179.779 177.584 -0.003 0.000 1.169 86 A CA 1.142 53.178 52.037 -0.003 0.000 0.635 86 A CB -0.476 18.523 19.000 -0.003 0.000 0.810 86 A HN 0.308 nan 8.150 nan 0.000 0.445 87 L N -0.539 120.682 121.223 -0.003 0.000 2.023 87 L HA -0.053 4.287 4.340 0.001 0.000 0.205 87 L C 2.436 179.303 176.870 -0.004 0.000 1.073 87 L CA 1.945 56.783 54.840 -0.004 0.000 0.745 87 L CB -0.902 41.155 42.059 -0.003 0.000 0.900 87 L HN 0.446 nan 8.230 nan 0.000 0.435 88 R N 0.046 120.544 120.500 -0.004 0.000 2.127 88 R HA -0.220 4.121 4.340 0.001 0.000 0.238 88 R C 2.216 178.513 176.300 -0.005 0.000 1.134 88 R CA 1.817 57.914 56.100 -0.004 0.000 0.975 88 R CB -0.070 30.228 30.300 -0.004 0.000 0.865 88 R HN 0.643 nan 8.270 nan 0.000 0.447 89 E N 0.577 120.775 120.200 -0.005 0.000 2.047 89 E HA -0.227 4.124 4.350 0.001 0.000 0.191 89 E C 1.315 177.912 176.600 -0.006 0.000 0.987 89 E CA 1.256 57.653 56.400 -0.005 0.000 0.799 89 E CB -0.240 29.457 29.700 -0.005 0.000 0.752 89 E HN 0.432 nan 8.360 nan 0.000 0.449 90 E N 0.676 120.873 120.200 -0.006 0.000 2.065 90 E HA -0.208 4.143 4.350 0.001 0.000 0.201 90 E C 2.358 178.954 176.600 -0.007 0.000 1.016 90 E CA 1.865 58.261 56.400 -0.006 0.000 0.818 90 E CB -0.171 29.525 29.700 -0.006 0.000 0.749 90 E HN 0.165 nan 8.360 nan 0.000 0.453 91 V N 1.943 121.853 119.914 -0.007 0.000 2.407 91 V HA -0.223 3.897 4.120 0.001 0.000 0.248 91 V C 1.772 177.862 176.094 -0.008 0.000 1.055 91 V CA 1.825 64.120 62.300 -0.007 0.000 1.049 91 V CB -0.409 31.410 31.823 -0.006 0.000 0.662 91 V HN 0.215 nan 8.190 nan 0.000 0.455 92 D N -0.441 119.954 120.400 -0.007 0.000 2.218 92 D HA -0.168 4.472 4.640 0.001 0.000 0.204 92 D C 2.319 178.613 176.300 -0.010 0.000 0.976 92 D CA 1.011 55.006 54.000 -0.008 0.000 0.853 92 D CB -0.137 40.659 40.800 -0.007 0.000 0.939 92 D HN 0.328 nan 8.370 nan 0.000 0.481 93 R N 0.179 120.673 120.500 -0.010 0.000 2.115 93 R HA 0.035 4.375 4.340 0.001 0.000 0.230 93 R C 2.271 178.562 176.300 -0.014 0.000 1.111 93 R CA 0.422 56.515 56.100 -0.012 0.000 0.976 93 R CB -0.040 30.253 30.300 -0.012 0.000 0.870 93 R HN 0.161 nan 8.270 nan 0.000 0.445 94 L N -0.765 120.450 121.223 -0.013 0.000 2.376 94 L HA 0.018 4.359 4.340 0.001 0.000 0.219 94 L C 2.253 179.114 176.870 -0.015 0.000 1.133 94 L CA 0.817 55.649 54.840 -0.014 0.000 0.816 94 L CB -0.437 41.615 42.059 -0.012 0.000 0.933 94 L HN 0.404 nan 8.230 nan 0.000 0.449 95 G N 0.292 109.084 108.800 -0.014 0.000 2.404 95 G HA2 -0.218 3.743 3.960 0.001 0.000 0.215 95 G HA3 -0.218 3.743 3.960 0.001 0.000 0.215 95 G C 0.815 175.705 174.900 -0.016 0.000 1.174 95 G CA -0.090 45.002 45.100 -0.014 0.000 0.780 95 G HN 0.539 nan 8.290 nan 0.000 0.537 96 Q N 2.112 121.902 119.800 -0.017 0.000 2.255 96 Q HA 0.259 4.600 4.340 0.001 0.000 0.280 96 Q C -2.316 173.669 176.000 -0.026 0.000 1.068 96 Q CA -1.598 54.193 55.803 -0.020 0.000 0.911 96 Q CB 0.443 29.169 28.738 -0.020 0.000 1.157 96 Q HN 0.141 nan 8.270 nan 0.000 0.380 97 P HA 0.077 nan 4.420 nan 0.000 0.268 97 P C -2.128 175.145 177.300 -0.044 0.000 1.208 97 P CA -0.737 62.343 63.100 -0.033 0.000 0.777 97 P CB -0.216 31.466 31.700 -0.030 0.000 0.875 98 P HA 0.142 nan 4.420 nan 0.000 0.302 98 P C -0.609 176.630 177.300 -0.101 0.000 1.301 98 P CA -0.198 62.858 63.100 -0.075 0.000 0.745 98 P CB 0.467 32.125 31.700 -0.071 0.000 1.331 99 S N -1.584 114.023 115.700 -0.154 0.000 2.557 99 S HA 0.574 5.044 4.470 0.001 0.000 0.291 99 S C 0.106 174.548 174.600 -0.264 0.000 1.116 99 S CA -0.579 57.498 58.200 -0.206 0.000 0.992 99 S CB 1.506 64.547 63.200 -0.264 0.000 1.028 99 S HN 0.718 nan 8.310 nan 0.000 0.484 100 G N 1.283 109.977 108.800 -0.176 0.000 2.539 100 G HA2 0.519 4.480 3.960 0.001 0.000 0.258 100 G HA3 0.519 4.480 3.960 0.001 0.000 0.258 100 G C -1.503 173.338 174.900 -0.098 0.000 1.202 100 G CA 0.093 45.120 45.100 -0.121 0.000 0.851 100 G HN 0.481 nan 8.290 nan 0.000 0.556 101 Y N -0.887 119.411 120.300 -0.003 0.000 2.545 101 Y HA 0.723 5.273 4.550 0.001 0.000 0.348 101 Y C 0.619 176.532 175.900 0.021 0.000 1.002 101 Y CA -0.715 57.385 58.100 -0.001 0.000 1.039 101 Y CB 2.624 41.079 38.460 -0.008 0.000 1.271 101 Y HN 0.942 nan 8.280 nan 0.000 0.467 102 G N 0.211 109.129 108.800 0.198 0.000 2.601 102 G HA2 0.516 4.476 3.960 0.001 0.000 0.291 102 G HA3 0.516 4.476 3.960 0.001 0.000 0.291 102 G C -2.130 172.844 174.900 0.124 0.000 1.456 102 G CA -0.750 44.448 45.100 0.163 0.000 0.804 102 G HN 0.433 nan 8.290 nan 0.000 0.499 103 V N 0.223 120.251 119.914 0.190 0.000 2.743 103 V HA 0.589 4.709 4.120 0.001 0.000 0.301 103 V C 0.028 176.164 176.094 0.071 0.000 1.057 103 V CA -0.754 61.617 62.300 0.118 0.000 1.006 103 V CB 1.622 33.552 31.823 0.179 0.000 1.024 103 V HN 0.711 nan 8.190 nan 0.000 0.473 104 L N 2.990 124.171 121.223 -0.070 0.000 2.257 104 L HA 0.421 4.762 4.340 0.001 0.000 0.290 104 L C 0.305 177.055 176.870 -0.200 0.000 1.044 104 L CA 0.428 55.202 54.840 -0.109 0.000 0.810 104 L CB 0.892 42.877 42.059 -0.124 0.000 1.193 104 L HN 0.548 nan 8.230 nan 0.000 0.425 105 L N 4.915 126.092 121.223 -0.075 0.000 2.388 105 L HA 0.643 4.984 4.340 0.001 0.000 0.209 105 L C 0.361 177.114 176.870 -0.194 0.000 1.061 105 L CA 0.889 55.715 54.840 -0.023 0.000 0.834 105 L CB 0.065 42.186 42.059 0.102 0.000 1.029 105 L HN 0.773 nan 8.230 nan 0.000 0.473 106 A N -1.759 120.921 122.820 -0.234 0.000 2.582 106 A HA 0.543 4.863 4.320 0.001 0.000 0.297 106 A C -0.445 176.937 177.584 -0.336 0.000 1.059 106 A CA -0.393 51.446 52.037 -0.330 0.000 0.705 106 A CB 0.195 18.928 19.000 -0.445 0.000 1.279 106 A HN 0.008 nan 8.150 nan 0.000 0.404 107 T N 0.519 114.920 114.554 -0.254 0.000 2.918 107 T HA 0.590 4.941 4.350 0.001 0.000 0.302 107 T C -0.175 174.393 174.700 -0.221 0.000 1.045 107 T CA -0.070 61.923 62.100 -0.179 0.000 1.114 107 T CB 0.452 69.271 68.868 -0.082 0.000 0.965 107 T HN 0.576 nan 8.240 nan 0.000 0.540 108 H N 1.342 120.397 119.070 -0.024 0.000 2.572 108 H HA 0.261 4.818 4.556 0.001 0.000 0.359 108 H C 0.410 175.732 175.328 -0.010 0.000 1.134 108 H CA -1.197 54.840 56.048 -0.017 0.000 1.187 108 H CB 1.792 31.548 29.762 -0.011 0.000 1.597 108 H HN 0.783 nan 8.280 nan 0.000 0.524 109 D N 0.594 121.078 120.400 0.141 0.000 2.392 109 D HA -0.104 4.537 4.640 0.001 0.000 0.228 109 D C 0.398 176.723 176.300 0.042 0.000 1.003 109 D CA 0.329 54.368 54.000 0.065 0.000 0.917 109 D CB 0.405 41.232 40.800 0.044 0.000 0.890 109 D HN 0.429 nan 8.370 nan 0.000 0.532 110 D N 0.613 121.041 120.400 0.048 0.000 2.249 110 D HA -0.031 4.610 4.640 0.001 0.000 0.269 110 D C 0.198 176.523 176.300 0.041 0.000 1.220 110 D CA -0.100 53.914 54.000 0.024 0.000 1.016 110 D CB 0.607 41.408 40.800 0.002 0.000 1.133 110 D HN -0.122 nan 8.370 nan 0.000 0.533 111 D N -1.245 119.175 120.400 0.033 0.000 2.350 111 D HA -0.003 4.637 4.640 0.001 0.000 0.213 111 D C 0.188 176.517 176.300 0.048 0.000 1.031 111 D CA 0.239 54.259 54.000 0.033 0.000 0.861 111 D CB 0.347 41.160 40.800 0.020 0.000 0.926 111 D HN 0.232 nan 8.370 nan 0.000 0.520 112 T N -1.479 113.122 114.554 0.077 0.000 2.899 112 T HA 0.530 4.880 4.350 0.001 0.000 0.284 112 T C 0.151 174.920 174.700 0.114 0.000 1.004 112 T CA -0.761 61.397 62.100 0.096 0.000 1.043 112 T CB 1.668 70.601 68.868 0.109 0.000 1.013 112 T HN -0.126 nan 8.240 nan 0.000 0.518 113 V N -0.526 119.434 119.914 0.077 0.000 2.914 113 V HA 0.579 4.699 4.120 0.001 0.000 0.314 113 V C -0.879 175.237 176.094 0.038 0.000 1.084 113 V CA -1.205 61.110 62.300 0.024 0.000 0.963 113 V CB 1.875 33.692 31.823 -0.010 0.000 1.025 113 V HN 0.835 nan 8.190 nan 0.000 0.432 114 D N 2.461 122.844 120.400 -0.029 0.000 2.468 114 D HA 0.526 5.167 4.640 0.001 0.000 0.218 114 D C 0.175 176.498 176.300 0.038 0.000 1.155 114 D CA 0.236 54.244 54.000 0.013 0.000 0.924 114 D CB 0.983 41.752 40.800 -0.052 0.000 1.029 114 D HN 0.662 nan 8.370 nan 0.000 0.515 115 V N 0.130 120.089 119.914 0.075 0.000 3.406 115 V HA 0.595 4.715 4.120 0.001 0.000 0.305 115 V C -0.248 175.975 176.094 0.216 0.000 1.136 115 V CA -1.082 61.287 62.300 0.114 0.000 1.011 115 V CB 1.371 33.244 31.823 0.083 0.000 1.221 115 V HN 0.237 nan 8.190 nan 0.000 0.454 116 F N 0.092 120.080 119.950 0.064 0.000 2.716 116 F HA 0.585 5.112 4.527 0.001 0.000 0.354 116 F C 0.386 176.234 175.800 0.080 0.000 1.168 116 F CA 0.132 58.185 58.000 0.088 0.000 1.045 116 F CB 1.699 40.776 39.000 0.129 0.000 1.311 116 F HN 0.784 nan 8.300 nan 0.000 0.477 117 T N 1.257 115.717 114.554 -0.157 0.000 3.074 117 T HA 0.199 4.550 4.350 0.001 0.000 0.182 117 T C 0.517 175.156 174.700 -0.103 0.000 0.747 117 T CA 0.222 62.291 62.100 -0.053 0.000 1.884 117 T CB -0.001 68.855 68.868 -0.020 0.000 2.388 117 T HN 0.306 nan 8.240 nan 0.000 0.421 118 S N 0.827 116.463 115.700 -0.107 0.000 3.983 118 S HA 0.482 4.953 4.470 0.001 0.000 0.194 118 S C 1.101 175.628 174.600 -0.121 0.000 1.464 118 S CA 0.150 58.310 58.200 -0.068 0.000 1.021 118 S CB -0.431 62.743 63.200 -0.043 0.000 1.424 118 S HN 1.061 nan 8.310 nan 0.000 0.473 119 G N 2.470 111.152 108.800 -0.198 0.000 2.358 119 G HA2 -0.272 3.688 3.960 0.001 0.000 0.224 119 G HA3 -0.272 3.688 3.960 0.001 0.000 0.224 119 G C 0.215 174.800 174.900 -0.525 0.000 1.073 119 G CA -0.072 44.896 45.100 -0.219 0.000 0.635 119 G HN 0.660 nan 8.290 nan 0.000 0.509 120 R N 0.088 120.266 120.500 -0.536 0.000 2.843 120 R HA 0.810 5.150 4.340 0.001 0.000 0.232 120 R C -0.098 175.851 176.300 -0.586 0.000 1.305 120 R CA -0.642 55.173 56.100 -0.474 0.000 1.096 120 R CB 0.815 31.007 30.300 -0.179 0.000 1.455 120 R HN 0.165 nan 8.270 nan 0.000 0.520 121 K N 1.585 121.888 120.400 -0.162 0.000 2.354 121 K HA 0.289 4.609 4.320 0.001 0.000 0.257 121 K C -0.966 175.655 176.600 0.036 0.000 1.062 121 K CA -0.266 56.054 56.287 0.056 0.000 0.971 121 K CB 0.487 33.117 32.500 0.218 0.000 1.305 121 K HN 0.564 nan 8.250 nan 0.000 0.449 122 M N 1.868 121.477 119.600 0.016 0.000 2.578 122 M HA 0.508 4.988 4.480 0.001 0.000 0.321 122 M C -0.304 176.029 176.300 0.055 0.000 1.182 122 M CA -1.000 54.316 55.300 0.028 0.000 0.965 122 M CB 2.037 34.637 32.600 -0.001 0.000 1.694 122 M HN 0.171 nan 8.290 nan 0.000 0.461 123 R N 2.744 123.279 120.500 0.059 0.000 2.295 123 R HA 0.793 5.133 4.340 0.001 0.000 0.324 123 R C -1.396 174.937 176.300 0.054 0.000 0.968 123 R CA -0.448 55.698 56.100 0.076 0.000 0.837 123 R CB 1.015 31.376 30.300 0.101 0.000 1.133 123 R HN 0.836 nan 8.270 nan 0.000 0.450 124 L N -0.528 120.726 121.223 0.051 0.000 2.540 124 L HA 0.665 5.006 4.340 0.001 0.000 0.256 124 L C -0.388 176.502 176.870 0.034 0.000 1.001 124 L CA -1.112 53.749 54.840 0.034 0.000 0.843 124 L CB 2.162 44.235 42.059 0.023 0.000 1.436 124 L HN 0.437 nan 8.230 nan 0.000 0.410 125 T N -1.691 112.877 114.554 0.024 0.000 2.882 125 T HA 0.556 4.907 4.350 0.001 0.000 0.287 125 T C 0.061 174.771 174.700 0.016 0.000 1.014 125 T CA -0.510 61.603 62.100 0.021 0.000 1.049 125 T CB 1.207 70.084 68.868 0.015 0.000 1.001 125 T HN 0.692 nan 8.240 nan 0.000 0.525 126 C N 1.519 120.828 119.300 0.015 0.000 2.365 126 C HA 0.730 5.191 4.460 0.001 0.000 0.349 126 C C 1.108 176.102 174.990 0.007 0.000 1.191 126 C CA -0.742 58.282 59.018 0.010 0.000 2.114 126 C CB 1.173 28.919 27.740 0.009 0.000 2.367 126 C HN 1.026 nan 8.230 nan 0.000 0.530 127 S N 2.051 117.753 115.700 0.004 0.000 2.545 127 S HA 0.220 4.691 4.470 0.001 0.000 0.275 127 S C -1.176 173.426 174.600 0.002 0.000 1.299 127 S CA -0.790 57.411 58.200 0.002 0.000 1.048 127 S CB 0.601 63.801 63.200 0.001 0.000 0.938 127 S HN 0.607 nan 8.310 nan 0.000 0.496 128 P HA -0.260 nan 4.420 nan 0.000 0.230 128 P C 1.047 178.347 177.300 0.001 0.000 1.150 128 P CA 1.809 64.910 63.100 0.002 0.000 0.933 128 P CB -0.224 31.477 31.700 0.001 0.000 0.785 129 N N -0.388 118.312 118.700 0.000 0.000 2.467 129 N HA -0.044 4.697 4.740 0.001 0.000 0.184 129 N C 0.422 175.931 175.510 -0.001 0.000 1.106 129 N CA 0.302 53.351 53.050 -0.000 0.000 0.892 129 N CB -0.776 37.710 38.487 -0.001 0.000 0.969 129 N HN 0.192 nan 8.380 nan 0.000 0.454 130 I N -2.927 117.643 120.570 -0.001 0.000 2.707 130 I HA 0.371 4.541 4.170 0.001 0.000 0.309 130 I C -0.013 176.102 176.117 -0.003 0.000 1.001 130 I CA -1.142 60.156 61.300 -0.003 0.000 1.129 130 I CB 0.647 38.645 38.000 -0.004 0.000 1.308 130 I HN -0.280 nan 8.210 nan 0.000 0.466 131 D N 3.621 124.018 120.400 -0.005 0.000 2.540 131 D HA 0.156 4.797 4.640 0.001 0.000 0.237 131 D C 1.521 177.820 176.300 -0.002 0.000 1.181 131 D CA 0.991 54.990 54.000 -0.003 0.000 1.119 131 D CB 0.400 41.197 40.800 -0.004 0.000 1.119 131 D HN 0.824 nan 8.370 nan 0.000 0.498 132 A N 3.304 126.125 122.820 0.001 0.000 1.813 132 A HA -0.356 3.965 4.320 0.001 0.000 0.282 132 A C 1.748 179.335 177.584 0.004 0.000 2.939 132 A CA 3.065 55.104 52.037 0.004 0.000 0.824 132 A CB -0.518 18.486 19.000 0.007 0.000 0.815 132 A HN 0.667 nan 8.150 nan 0.000 0.565 133 A N -3.178 119.643 122.820 0.002 0.000 2.664 133 A HA 0.456 4.776 4.320 0.001 0.000 0.222 133 A C 1.468 179.051 177.584 -0.001 0.000 1.320 133 A CA 1.263 53.301 52.037 0.000 0.000 1.029 133 A CB -0.393 18.610 19.000 0.006 0.000 1.318 133 A HN 1.497 nan 8.150 nan 0.000 0.589 134 S N 1.233 116.934 115.700 0.000 0.000 2.754 134 S HA 0.289 4.760 4.470 0.001 0.000 0.223 134 S C 0.700 175.300 174.600 0.001 0.000 0.951 134 S CA -0.229 57.973 58.200 0.003 0.000 0.954 134 S CB -1.161 62.042 63.200 0.005 0.000 0.780 134 S HN 0.668 nan 8.310 nan 0.000 0.509 135 L N -0.921 120.297 121.223 -0.009 0.000 2.399 135 L HA 0.698 5.039 4.340 0.001 0.000 0.266 135 L C -0.537 176.330 176.870 -0.005 0.000 1.114 135 L CA -0.928 53.902 54.840 -0.017 0.000 0.804 135 L CB 0.408 42.445 42.059 -0.037 0.000 1.146 135 L HN -0.136 nan 8.230 nan 0.000 0.451 136 K N 1.664 122.074 120.400 0.018 0.000 2.138 136 K HA 0.326 4.647 4.320 0.001 0.000 0.263 136 K C -0.541 176.087 176.600 0.047 0.000 0.965 136 K CA -0.587 55.739 56.287 0.065 0.000 0.868 136 K CB 1.393 33.988 32.500 0.159 0.000 1.083 136 K HN 0.429 nan 8.250 nan 0.000 0.443 137 K N 1.451 121.861 120.400 0.017 0.000 2.367 137 K HA -0.009 4.311 4.320 0.001 0.000 0.275 137 K C 0.294 176.804 176.600 -0.149 0.000 1.125 137 K CA 1.082 57.334 56.287 -0.058 0.000 1.133 137 K CB -0.280 32.223 32.500 0.005 0.000 0.875 137 K HN 0.907 nan 8.250 nan 0.000 0.467 138 G N 2.588 111.153 108.800 -0.393 0.000 2.215 138 G HA2 -0.213 3.747 3.960 0.001 0.000 0.198 138 G HA3 -0.213 3.747 3.960 0.001 0.000 0.198 138 G C -0.308 174.622 174.900 0.050 0.000 1.047 138 G CA -0.053 44.617 45.100 -0.715 0.000 0.747 138 G HN 0.662 nan 8.290 nan 0.000 0.495 139 Q N -0.271 119.522 119.800 -0.010 0.000 2.248 139 Q HA 0.737 5.078 4.340 0.001 0.000 0.263 139 Q C -0.004 175.879 176.000 -0.195 0.000 1.007 139 Q CA -0.456 55.216 55.803 -0.217 0.000 0.877 139 Q CB 1.224 29.596 28.738 -0.610 0.000 1.315 139 Q HN 0.246 nan 8.270 nan 0.000 0.454 140 T N 0.939 115.327 114.554 -0.278 0.000 2.870 140 T HA 0.377 4.727 4.350 0.001 0.000 0.300 140 T C 0.388 174.965 174.700 -0.205 0.000 0.989 140 T CA -0.585 61.377 62.100 -0.230 0.000 1.139 140 T CB 0.686 69.344 68.868 -0.349 0.000 0.920 140 T HN 0.573 nan 8.240 nan 0.000 0.537 141 V N 1.208 121.067 119.914 -0.092 0.000 3.113 141 V HA 0.782 4.902 4.120 0.001 0.000 0.316 141 V C -0.339 175.853 176.094 0.164 0.000 1.125 141 V CA -1.598 60.696 62.300 -0.012 0.000 1.026 141 V CB 2.084 33.905 31.823 -0.004 0.000 1.080 141 V HN 0.874 nan 8.190 nan 0.000 0.444 142 R N 0.926 121.556 120.500 0.217 0.000 2.643 142 R HA 0.891 5.232 4.340 0.001 0.000 0.272 142 R C -1.533 174.830 176.300 0.104 0.000 0.995 142 R CA -0.728 55.554 56.100 0.304 0.000 1.032 142 R CB 1.580 32.020 30.300 0.233 0.000 1.126 142 R HN 0.863 nan 8.270 nan 0.000 0.505 143 L N 2.643 123.878 121.223 0.019 0.000 2.482 143 L HA 0.363 4.704 4.340 0.001 0.000 0.263 143 L C -0.644 176.200 176.870 -0.042 0.000 0.957 143 L CA -1.037 53.802 54.840 -0.002 0.000 0.836 143 L CB 2.063 44.131 42.059 0.015 0.000 1.324 143 L HN 0.806 nan 8.230 nan 0.000 0.406 144 N N 0.283 118.964 118.700 -0.031 0.000 2.452 144 N HA 0.123 4.864 4.740 0.001 0.000 0.296 144 N C 0.579 176.068 175.510 -0.036 0.000 1.304 144 N CA -0.358 52.667 53.050 -0.041 0.000 0.956 144 N CB 0.304 38.773 38.487 -0.030 0.000 1.106 144 N HN 0.662 nan 8.380 nan 0.000 0.555 145 E N -1.363 118.817 120.200 -0.033 0.000 2.106 145 E HA -0.049 4.301 4.350 0.001 0.000 0.192 145 E C 1.005 177.592 176.600 -0.021 0.000 0.984 145 E CA 1.040 57.423 56.400 -0.029 0.000 0.806 145 E CB -0.239 29.445 29.700 -0.027 0.000 0.750 145 E HN 0.672 nan 8.360 nan 0.000 0.458 146 A N 0.260 123.070 122.820 -0.017 0.000 2.337 146 A HA 0.208 4.528 4.320 0.001 0.000 0.227 146 A C 0.186 177.764 177.584 -0.010 0.000 1.259 146 A CA -0.164 51.866 52.037 -0.012 0.000 0.870 146 A CB -0.298 18.696 19.000 -0.010 0.000 0.927 146 A HN 0.321 nan 8.150 nan 0.000 0.497 147 L N -0.711 120.506 121.223 -0.012 0.000 2.975 147 L HA -0.150 4.190 4.340 0.001 0.000 0.628 147 L C -0.526 176.343 176.870 -0.000 0.000 1.006 147 L CA 0.853 55.689 54.840 -0.006 0.000 1.321 147 L CB -1.955 40.100 42.059 -0.006 0.000 1.705 147 L HN 0.217 nan 8.230 nan 0.000 0.822 148 T N 1.454 116.009 114.554 0.001 0.000 4.328 148 T HA 0.394 4.745 4.350 0.001 0.000 0.356 148 T C 0.059 174.763 174.700 0.006 0.000 0.889 148 T CA -0.531 61.571 62.100 0.004 0.000 0.998 148 T CB 1.123 69.991 68.868 0.000 0.000 1.122 148 T HN 0.338 nan 8.240 nan 0.000 0.467 149 V N 2.973 122.894 119.914 0.012 0.000 3.178 149 V HA 0.285 4.406 4.120 0.001 0.000 0.306 149 V C 1.524 177.624 176.094 0.011 0.000 1.107 149 V CA 0.312 62.621 62.300 0.016 0.000 1.195 149 V CB 0.766 32.597 31.823 0.015 0.000 0.993 149 V HN 0.874 nan 8.190 nan 0.000 0.493 150 V N -1.577 118.346 119.914 0.015 0.000 3.443 150 V HA 0.495 4.616 4.120 0.001 0.000 0.277 150 V C 0.066 176.168 176.094 0.012 0.000 1.648 150 V CA 0.175 62.480 62.300 0.010 0.000 1.058 150 V CB -0.289 31.537 31.823 0.005 0.000 0.877 150 V HN 0.866 nan 8.190 nan 0.000 0.417 151 E N -0.142 120.070 120.200 0.020 0.000 2.446 151 E HA 0.858 5.209 4.350 0.001 0.000 0.269 151 E C -0.794 175.799 176.600 -0.011 0.000 0.977 151 E CA -0.113 56.294 56.400 0.012 0.000 0.854 151 E CB 2.483 32.204 29.700 0.035 0.000 1.545 151 E HN 0.452 nan 8.360 nan 0.000 0.448 152 A N -0.438 122.360 122.820 -0.037 0.000 2.414 152 A HA 0.972 5.292 4.320 0.001 0.000 0.278 152 A C -0.144 177.370 177.584 -0.116 0.000 1.228 152 A CA 0.116 52.103 52.037 -0.083 0.000 0.857 152 A CB 1.528 20.475 19.000 -0.089 0.000 1.389 152 A HN 0.631 nan 8.150 nan 0.000 0.452 153 G N -1.946 106.732 108.800 -0.203 0.000 2.677 153 G HA2 0.533 4.494 3.960 0.001 0.000 0.283 153 G HA3 0.533 4.494 3.960 0.001 0.000 0.283 153 G C -0.247 174.446 174.900 -0.344 0.000 1.221 153 G CA 0.505 45.461 45.100 -0.240 0.000 0.851 153 G HN 0.897 nan 8.290 nan 0.000 0.504 154 T N -0.311 114.037 114.554 -0.343 0.000 2.994 154 T HA 0.579 4.930 4.350 0.001 0.000 0.322 154 T C -0.968 173.398 174.700 -0.557 0.000 1.199 154 T CA 0.073 61.973 62.100 -0.334 0.000 0.945 154 T CB 0.428 69.190 68.868 -0.176 0.000 1.754 154 T HN 0.158 nan 8.240 nan 0.000 0.571 155 F N 1.185 121.073 119.950 -0.104 0.000 2.403 155 F HA 0.417 4.944 4.527 0.001 0.000 0.355 155 F C 0.361 175.987 175.800 -0.291 0.000 1.119 155 F CA -1.287 56.639 58.000 -0.125 0.000 1.007 155 F CB 1.038 40.043 39.000 0.008 0.000 1.194 155 F HN 0.440 nan 8.300 nan 0.000 0.443 156 E N 2.488 122.463 120.200 -0.376 0.000 3.025 156 E HA 0.112 4.462 4.350 0.001 0.000 0.248 156 E C 0.141 176.474 176.600 -0.446 0.000 0.938 156 E CA 0.553 56.630 56.400 -0.538 0.000 0.958 156 E CB 0.354 29.547 29.700 -0.846 0.000 0.898 156 E HN 0.639 nan 8.360 nan 0.000 0.537 157 A N 3.995 126.684 122.820 -0.218 0.000 2.631 157 A HA 0.412 4.732 4.320 0.001 0.000 0.294 157 A C -0.895 176.651 177.584 -0.064 0.000 1.156 157 A CA 0.044 52.020 52.037 -0.101 0.000 0.963 157 A CB 0.023 18.993 19.000 -0.050 0.000 1.202 157 A HN 0.407 nan 8.150 nan 0.000 0.523 158 V N -4.079 115.789 119.914 -0.078 0.000 3.000 158 V HA 0.966 5.087 4.120 0.001 0.000 0.300 158 V C 0.028 176.110 176.094 -0.020 0.000 1.251 158 V CA -0.099 62.181 62.300 -0.034 0.000 0.972 158 V CB 0.926 32.728 31.823 -0.035 0.000 1.065 158 V HN 1.366 nan 8.190 nan 0.000 0.431 159 G N 2.066 110.874 108.800 0.014 0.000 2.441 159 G HA2 0.310 4.270 3.960 0.001 0.000 0.222 159 G HA3 0.310 4.270 3.960 0.001 0.000 0.222 159 G C -1.191 173.740 174.900 0.052 0.000 1.254 159 G CA -0.144 44.980 45.100 0.039 0.000 0.959 159 G HN 1.017 nan 8.290 nan 0.000 0.474 160 E N -0.316 119.931 120.200 0.077 0.000 2.373 160 E HA 0.470 4.821 4.350 0.001 0.000 0.263 160 E C -0.461 176.183 176.600 0.074 0.000 1.073 160 E CA -0.479 55.967 56.400 0.076 0.000 0.894 160 E CB 0.580 30.336 29.700 0.094 0.000 1.008 160 E HN 0.252 nan 8.360 nan 0.000 0.420 161 I N 2.342 122.949 120.570 0.062 0.000 2.406 161 I HA 0.259 4.430 4.170 0.001 0.000 0.290 161 I C -0.322 175.828 176.117 0.056 0.000 0.999 161 I CA -0.374 60.959 61.300 0.054 0.000 1.124 161 I CB 1.250 39.273 38.000 0.038 0.000 1.289 161 I HN 0.349 nan 8.210 nan 0.000 0.441 162 S N 3.370 119.097 115.700 0.046 0.000 2.638 162 S HA 0.751 5.221 4.470 0.001 0.000 0.302 162 S C 0.005 174.618 174.600 0.022 0.000 1.096 162 S CA -0.638 57.583 58.200 0.036 0.000 0.953 162 S CB 2.309 65.523 63.200 0.025 0.000 1.107 162 S HN 0.690 nan 8.310 nan 0.000 0.503 163 T N 0.082 114.644 114.554 0.014 0.000 2.943 163 T HA 0.648 4.998 4.350 0.001 0.000 0.284 163 T C -0.709 173.988 174.700 -0.005 0.000 1.015 163 T CA -0.753 61.350 62.100 0.005 0.000 1.042 163 T CB 0.736 69.607 68.868 0.004 0.000 1.055 163 T HN 0.289 nan 8.240 nan 0.000 0.500 164 L N 1.604 122.821 121.223 -0.009 0.000 2.262 164 L HA 0.583 4.923 4.340 0.001 0.000 0.288 164 L C 1.025 177.883 176.870 -0.020 0.000 1.035 164 L CA -0.775 54.055 54.840 -0.018 0.000 0.820 164 L CB 1.011 43.059 42.059 -0.017 0.000 1.204 164 L HN 0.703 nan 8.230 nan 0.000 0.424 165 R N 2.983 123.467 120.500 -0.026 0.000 2.066 165 R HA 0.191 4.531 4.340 0.001 0.000 0.224 165 R C -0.494 175.789 176.300 -0.027 0.000 1.122 165 R CA 1.502 57.586 56.100 -0.026 0.000 0.974 165 R CB 0.287 30.569 30.300 -0.031 0.000 0.871 165 R HN 0.819 nan 8.270 nan 0.000 0.435 166 E N -1.121 119.059 120.200 -0.033 0.000 2.431 166 E HA 0.202 4.553 4.350 0.001 0.000 0.287 166 E C -1.118 175.459 176.600 -0.038 0.000 1.032 166 E CA -0.740 55.641 56.400 -0.032 0.000 0.839 166 E CB 0.531 30.213 29.700 -0.029 0.000 1.218 166 E HN -0.034 nan 8.360 nan 0.000 0.424 167 I N 1.262 121.811 120.570 -0.035 0.000 2.882 167 I HA 0.209 4.379 4.170 0.001 0.000 0.286 167 I C 0.274 176.368 176.117 -0.038 0.000 1.139 167 I CA -0.479 60.798 61.300 -0.037 0.000 1.379 167 I CB 0.053 38.032 38.000 -0.035 0.000 1.410 167 I HN 0.483 nan 8.210 nan 0.000 0.594 168 L N 2.963 124.164 121.223 -0.038 0.000 2.352 168 L HA 0.461 4.801 4.340 0.001 0.000 0.269 168 L C 1.489 178.345 176.870 -0.023 0.000 1.034 168 L CA -0.531 54.285 54.840 -0.039 0.000 0.806 168 L CB 1.727 43.750 42.059 -0.060 0.000 1.244 168 L HN 0.958 nan 8.230 nan 0.000 0.447 169 A N 2.299 125.105 122.820 -0.023 0.000 1.698 169 A HA -0.341 3.979 4.320 0.001 0.000 0.315 169 A C 1.208 178.795 177.584 0.004 0.000 3.574 169 A CA 2.742 54.772 52.037 -0.011 0.000 0.952 169 A CB -1.285 17.706 19.000 -0.014 0.000 0.759 169 A HN 0.935 nan 8.150 nan 0.000 0.516 170 D N -1.226 119.189 120.400 0.026 0.000 2.358 170 D HA 0.351 4.991 4.640 0.001 0.000 0.224 170 D C 1.090 177.423 176.300 0.055 0.000 1.123 170 D CA 1.040 55.078 54.000 0.063 0.000 0.833 170 D CB -0.652 40.219 40.800 0.118 0.000 0.946 170 D HN 1.631 nan 8.370 nan 0.000 0.505 171 G N 0.739 109.538 108.800 -0.002 0.000 2.168 171 G HA2 -0.320 3.640 3.960 0.001 0.000 0.257 171 G HA3 -0.320 3.640 3.960 0.001 0.000 0.257 171 G C 0.702 175.510 174.900 -0.154 0.000 0.997 171 G CA 0.605 45.656 45.100 -0.082 0.000 0.708 171 G HN 0.502 nan 8.290 nan 0.000 0.520 172 H N -0.811 118.284 119.070 0.042 0.000 2.735 172 H HA 0.201 4.757 4.556 0.001 0.000 0.250 172 H C 1.608 176.995 175.328 0.099 0.000 0.948 172 H CA 0.642 56.753 56.048 0.106 0.000 1.137 172 H CB 0.697 30.568 29.762 0.182 0.000 1.440 172 H HN 0.450 nan 8.280 nan 0.000 0.444 173 R N 0.606 121.170 120.500 0.106 0.000 2.540 173 R HA 0.666 5.007 4.340 0.001 0.000 0.287 173 R C -0.493 175.755 176.300 -0.086 0.000 0.980 173 R CA -0.509 55.531 56.100 -0.100 0.000 0.966 173 R CB 2.079 32.211 30.300 -0.279 0.000 1.106 173 R HN 0.066 nan 8.270 nan 0.000 0.480 174 A N 2.071 124.821 122.820 -0.117 0.000 2.322 174 A HA 0.591 4.912 4.320 0.001 0.000 0.327 174 A C -1.254 176.261 177.584 -0.116 0.000 1.134 174 A CA -0.745 51.236 52.037 -0.094 0.000 0.831 174 A CB 1.233 20.191 19.000 -0.070 0.000 1.288 174 A HN 0.609 nan 8.150 nan 0.000 0.472 175 L N 2.042 123.212 121.223 -0.088 0.000 2.294 175 L HA 0.669 5.009 4.340 0.001 0.000 0.283 175 L C -0.889 175.942 176.870 -0.065 0.000 1.015 175 L CA -0.300 54.488 54.840 -0.086 0.000 0.831 175 L CB 1.223 43.238 42.059 -0.075 0.000 1.217 175 L HN 0.540 nan 8.230 nan 0.000 0.420 176 V N 3.237 123.112 119.914 -0.064 0.000 2.815 176 V HA 0.734 4.855 4.120 0.001 0.000 0.314 176 V C -0.108 175.963 176.094 -0.037 0.000 1.064 176 V CA -0.828 61.446 62.300 -0.043 0.000 0.952 176 V CB 1.593 33.393 31.823 -0.037 0.000 1.020 176 V HN 0.589 nan 8.190 nan 0.000 0.439 177 V N 0.233 120.133 119.914 -0.024 0.000 2.384 177 V HA 0.931 5.052 4.120 0.001 0.000 0.287 177 V C 0.645 176.735 176.094 -0.007 0.000 1.020 177 V CA 0.437 62.724 62.300 -0.022 0.000 0.850 177 V CB 0.529 32.340 31.823 -0.019 0.000 0.987 177 V HN 1.128 nan 8.190 nan 0.000 0.436 178 G N 3.527 112.320 108.800 -0.013 0.000 2.608 178 G HA2 0.151 4.112 3.960 0.001 0.000 0.212 178 G HA3 0.151 4.112 3.960 0.001 0.000 0.212 178 G C 0.653 175.577 174.900 0.040 0.000 1.572 178 G CA 0.773 45.880 45.100 0.012 0.000 1.064 178 G HN 1.281 nan 8.290 nan 0.000 0.556 179 H N -1.248 117.824 119.070 0.004 0.000 2.476 179 H HA 0.575 5.132 4.556 0.001 0.000 0.292 179 H C 0.930 176.260 175.328 0.004 0.000 1.019 179 H CA 0.629 56.680 56.048 0.006 0.000 1.330 179 H CB -0.268 29.499 29.762 0.010 0.000 1.451 179 H HN 0.521 nan 8.280 nan 0.000 0.535 180 A N 1.076 123.711 122.820 -0.308 0.000 2.325 180 A HA 0.359 4.680 4.320 0.001 0.000 0.333 180 A C -0.827 176.682 177.584 -0.124 0.000 1.155 180 A CA -0.531 51.424 52.037 -0.137 0.000 0.814 180 A CB 0.529 19.417 19.000 -0.187 0.000 1.206 180 A HN 0.467 nan 8.150 nan 0.000 0.482 181 D N 1.705 122.070 120.400 -0.059 0.000 2.570 181 D HA 0.282 4.923 4.640 0.001 0.000 0.243 181 D C 0.111 176.371 176.300 -0.067 0.000 1.171 181 D CA 1.059 55.030 54.000 -0.047 0.000 0.879 181 D CB -0.019 40.762 40.800 -0.030 0.000 1.143 181 D HN 0.677 nan 8.370 nan 0.000 0.511 182 E N 0.227 120.387 120.200 -0.067 0.000 2.381 182 E HA 0.384 4.735 4.350 0.001 0.000 0.286 182 E C -1.588 174.979 176.600 -0.055 0.000 0.960 182 E CA -1.068 55.293 56.400 -0.065 0.000 0.793 182 E CB 1.335 30.986 29.700 -0.081 0.000 1.225 182 E HN 0.246 nan 8.360 nan 0.000 0.420 183 E N 3.101 123.270 120.200 -0.051 0.000 2.158 183 E HA 0.540 4.891 4.350 0.001 0.000 0.271 183 E C -0.689 175.875 176.600 -0.060 0.000 0.911 183 E CA -0.945 55.424 56.400 -0.051 0.000 0.767 183 E CB 2.061 31.732 29.700 -0.048 0.000 1.120 183 E HN 0.369 nan 8.360 nan 0.000 0.405 184 R N 1.277 121.738 120.500 -0.066 0.000 2.888 184 R HA 0.642 4.983 4.340 0.001 0.000 0.266 184 R C -1.036 175.197 176.300 -0.111 0.000 1.020 184 R CA -1.099 54.951 56.100 -0.084 0.000 0.963 184 R CB 2.150 32.406 30.300 -0.075 0.000 1.197 184 R HN 0.227 nan 8.270 nan 0.000 0.481 185 V N 2.492 122.314 119.914 -0.153 0.000 2.444 185 V HA 0.385 4.506 4.120 0.001 0.000 0.294 185 V C -0.611 175.302 176.094 -0.301 0.000 1.022 185 V CA -0.574 61.602 62.300 -0.206 0.000 0.850 185 V CB 1.866 33.560 31.823 -0.215 0.000 0.992 185 V HN 0.454 nan 8.190 nan 0.000 0.426 186 V N 3.133 122.868 119.914 -0.298 0.000 2.864 186 V HA 0.528 4.648 4.120 0.001 0.000 0.314 186 V C -0.694 175.159 176.094 -0.403 0.000 1.073 186 V CA -1.290 60.808 62.300 -0.337 0.000 0.956 186 V CB 1.948 33.649 31.823 -0.204 0.000 1.023 186 V HN 0.863 nan 8.190 nan 0.000 0.435 187 W N 2.297 123.296 121.300 -0.502 0.000 2.190 187 W HA 0.564 5.224 4.660 0.001 0.000 0.330 187 W C -0.112 176.168 176.519 -0.398 0.000 1.299 187 W CA -0.306 56.700 57.345 -0.566 0.000 1.215 187 W CB 0.370 29.102 29.460 -1.213 0.000 1.147 187 W HN 0.368 nan 8.180 nan 0.000 0.563 188 L N 3.232 124.529 121.223 0.124 0.000 2.334 188 L HA 0.622 4.962 4.340 0.001 0.000 0.277 188 L C 0.536 177.532 176.870 0.209 0.000 1.075 188 L CA -0.751 54.152 54.840 0.106 0.000 0.804 188 L CB 0.727 42.820 42.059 0.057 0.000 1.174 188 L HN 0.536 nan 8.230 nan 0.000 0.438 189 A N 1.289 124.175 122.820 0.110 0.000 2.306 189 A HA 0.360 4.681 4.320 0.001 0.000 0.330 189 A C 0.411 177.974 177.584 -0.035 0.000 1.146 189 A CA -0.540 51.540 52.037 0.073 0.000 0.827 189 A CB 0.683 19.633 19.000 -0.083 0.000 1.178 189 A HN 0.851 nan 8.150 nan 0.000 0.490 190 D N 1.052 121.454 120.400 0.005 0.000 2.204 190 D HA -0.150 4.491 4.640 0.001 0.000 0.189 190 D C -1.179 175.087 176.300 -0.058 0.000 1.006 190 D CA 2.543 56.548 54.000 0.008 0.000 0.855 190 D CB -1.105 39.730 40.800 0.059 0.000 0.946 190 D HN 0.448 nan 8.370 nan 0.000 0.448 191 P HA 0.025 nan 4.420 nan 0.000 0.269 191 P C 0.459 177.687 177.300 -0.120 0.000 1.376 191 P CA 0.608 63.630 63.100 -0.131 0.000 0.775 191 P CB -0.204 31.370 31.700 -0.210 0.000 1.345 192 L N -1.458 119.706 121.223 -0.098 0.000 2.575 192 L HA 0.172 4.513 4.340 0.001 0.000 0.228 192 L C 1.186 178.028 176.870 -0.047 0.000 1.075 192 L CA 0.406 55.205 54.840 -0.068 0.000 0.867 192 L CB -0.070 41.952 42.059 -0.061 0.000 1.097 192 L HN -0.065 nan 8.230 nan 0.000 0.485 193 I N -2.834 117.710 120.570 -0.042 0.000 3.658 193 I HA 0.502 4.672 4.170 0.001 0.000 0.328 193 I C 0.763 176.857 176.117 -0.038 0.000 1.567 193 I CA -1.097 60.176 61.300 -0.045 0.000 1.078 193 I CB -0.558 37.401 38.000 -0.068 0.000 1.267 193 I HN -0.113 nan 8.210 nan 0.000 0.495 194 A N 0.925 123.729 122.820 -0.027 0.000 2.475 194 A HA 0.206 4.526 4.320 0.001 0.000 0.239 194 A C 1.472 179.046 177.584 -0.016 0.000 1.087 194 A CA 0.153 52.181 52.037 -0.014 0.000 0.779 194 A CB 0.317 19.312 19.000 -0.008 0.000 1.036 194 A HN 0.407 nan 8.150 nan 0.000 0.506 195 E N 0.428 120.622 120.200 -0.009 0.000 2.106 195 E HA -0.124 4.227 4.350 0.001 0.000 0.192 195 E C 0.047 176.642 176.600 -0.009 0.000 0.984 195 E CA 1.455 57.850 56.400 -0.010 0.000 0.806 195 E CB -0.166 29.531 29.700 -0.004 0.000 0.750 195 E HN 0.788 nan 8.360 nan 0.000 0.458 196 D N 0.218 120.615 120.400 -0.006 0.000 2.781 196 D HA 0.164 4.805 4.640 0.001 0.000 0.254 196 D C -0.316 175.980 176.300 -0.006 0.000 1.213 196 D CA -0.144 53.853 54.000 -0.005 0.000 0.994 196 D CB -0.512 40.287 40.800 -0.001 0.000 1.019 196 D HN -0.049 nan 8.370 nan 0.000 0.514 197 L N 1.067 122.284 121.223 -0.010 0.000 2.325 197 L HA 0.410 4.751 4.340 0.001 0.000 0.281 197 L C -2.191 174.672 176.870 -0.010 0.000 1.004 197 L CA -2.054 52.779 54.840 -0.011 0.000 0.823 197 L CB 1.946 43.996 42.059 -0.015 0.000 1.236 197 L HN -0.105 nan 8.230 nan 0.000 0.415 198 P HA -0.054 nan 4.420 nan 0.000 0.261 198 P C 0.321 177.616 177.300 -0.009 0.000 1.173 198 P CA 0.046 63.142 63.100 -0.007 0.000 0.760 198 P CB 0.563 32.259 31.700 -0.005 0.000 0.783 199 D N 2.371 122.766 120.400 -0.008 0.000 2.322 199 D HA -0.179 4.461 4.640 0.001 0.000 0.210 199 D C 1.596 177.890 176.300 -0.009 0.000 0.983 199 D CA 1.963 55.958 54.000 -0.009 0.000 0.902 199 D CB 0.041 40.836 40.800 -0.008 0.000 0.905 199 D HN 0.700 nan 8.370 nan 0.000 0.483 200 G N -0.342 108.454 108.800 -0.007 0.000 2.349 200 G HA2 -0.262 3.699 3.960 0.001 0.000 0.213 200 G HA3 -0.262 3.699 3.960 0.001 0.000 0.213 200 G C 0.555 175.452 174.900 -0.005 0.000 1.044 200 G CA 0.008 45.104 45.100 -0.006 0.000 0.633 200 G HN 0.364 nan 8.290 nan 0.000 0.506 201 L N -1.298 119.922 121.223 -0.005 0.000 1.485 201 L HA -0.165 4.176 4.340 0.001 0.000 0.352 201 L C -0.575 176.292 176.870 -0.005 0.000 1.031 201 L CA 0.307 55.145 54.840 -0.004 0.000 1.221 201 L CB -1.345 40.712 42.059 -0.004 0.000 0.496 201 L HN 0.409 nan 8.230 nan 0.000 0.226 202 P HA 0.007 nan 4.420 nan 0.000 0.214 202 P C 0.456 177.754 177.300 -0.004 0.000 1.163 202 P CA 1.725 64.822 63.100 -0.004 0.000 0.881 202 P CB 0.312 32.010 31.700 -0.004 0.000 0.775 203 E N -3.453 116.745 120.200 -0.003 0.000 1.898 203 E HA 0.057 4.408 4.350 0.001 0.000 0.149 203 E C 0.653 177.252 176.600 -0.002 0.000 0.730 203 E CA 0.416 56.814 56.400 -0.003 0.000 1.286 203 E CB -0.875 28.823 29.700 -0.003 0.000 2.711 203 E HN 0.080 nan 8.360 nan 0.000 0.519 204 A N 0.922 123.741 122.820 -0.002 0.000 2.239 204 A HA 0.148 4.468 4.320 0.001 0.000 0.209 204 A C 0.623 178.206 177.584 -0.001 0.000 1.171 204 A CA 0.429 52.465 52.037 -0.002 0.000 0.768 204 A CB 0.121 19.119 19.000 -0.002 0.000 0.790 204 A HN 0.110 nan 8.150 nan 0.000 0.478 205 L N -0.214 121.008 121.223 -0.001 0.000 2.401 205 L HA 0.492 4.832 4.340 0.001 0.000 0.266 205 L C -1.700 175.169 176.870 -0.001 0.000 0.991 205 L CA -0.564 54.275 54.840 -0.001 0.000 0.818 205 L CB 1.816 43.875 42.059 -0.001 0.000 1.321 205 L HN 0.048 nan 8.230 nan 0.000 0.413 206 N N 2.960 121.660 118.700 -0.001 0.000 2.426 206 N HA 0.533 5.274 4.740 0.001 0.000 0.275 206 N C -1.357 174.153 175.510 -0.000 0.000 1.019 206 N CA 0.030 53.079 53.050 -0.001 0.000 0.941 206 N CB 1.053 39.539 38.487 -0.000 0.000 1.123 206 N HN 0.518 nan 8.380 nan 0.000 0.486 207 D N 0.891 121.291 120.400 -0.000 0.000 2.599 207 D HA 0.001 4.642 4.640 0.001 0.000 0.157 207 D C -1.117 175.182 176.300 -0.000 0.000 0.780 207 D CA -0.317 53.683 54.000 -0.000 0.000 1.151 207 D CB 0.105 40.905 40.800 0.000 0.000 5.161 207 D HN 0.381 nan 8.370 nan 0.000 0.552 208 D N 0.056 120.455 120.400 -0.000 0.000 2.514 208 D HA 0.064 4.705 4.640 0.001 0.000 0.225 208 D C 1.777 178.077 176.300 -0.000 0.000 1.159 208 D CA 0.971 54.970 54.000 -0.001 0.000 0.823 208 D CB 0.620 41.419 40.800 -0.001 0.000 1.097 208 D HN 0.459 nan 8.370 nan 0.000 0.519 209 T N -0.569 113.985 114.554 0.001 0.000 2.896 209 T HA -0.240 4.110 4.350 0.001 0.000 0.270 209 T C 0.957 175.658 174.700 0.001 0.000 1.104 209 T CA 0.582 62.683 62.100 0.002 0.000 1.115 209 T CB -0.546 68.323 68.868 0.002 0.000 0.843 209 T HN 0.219 nan 8.240 nan 0.000 0.523 210 R N 1.123 121.623 120.500 0.000 0.000 2.368 210 R HA 0.613 4.954 4.340 0.001 0.000 0.302 210 R C -2.940 173.359 176.300 -0.002 0.000 1.002 210 R CA -2.264 53.836 56.100 -0.000 0.000 0.929 210 R CB -0.321 29.979 30.300 0.000 0.000 1.073 210 R HN -0.033 nan 8.270 nan 0.000 0.464 211 P HA -0.181 nan 4.420 nan 0.000 0.265 211 P C -0.931 176.364 177.300 -0.008 0.000 1.151 211 P CA 0.713 63.809 63.100 -0.006 0.000 0.755 211 P CB 0.332 32.029 31.700 -0.005 0.000 0.756 212 R N 0.696 121.190 120.500 -0.011 0.000 2.762 212 R HA 0.524 4.865 4.340 0.001 0.000 0.271 212 R C -1.178 175.112 176.300 -0.016 0.000 1.038 212 R CA -1.171 54.922 56.100 -0.012 0.000 0.906 212 R CB 1.176 31.471 30.300 -0.009 0.000 1.259 212 R HN 0.112 nan 8.270 nan 0.000 0.457 213 K N 1.058 121.448 120.400 -0.016 0.000 2.144 213 K HA 0.316 4.637 4.320 0.001 0.000 0.270 213 K C -0.477 176.112 176.600 -0.019 0.000 1.005 213 K CA -0.606 55.669 56.287 -0.020 0.000 0.932 213 K CB 0.815 33.303 32.500 -0.019 0.000 1.021 213 K HN 0.438 nan 8.250 nan 0.000 0.462 214 L N 4.490 125.700 121.223 -0.022 0.000 2.369 214 L HA 0.188 4.529 4.340 0.001 0.000 0.279 214 L C 0.444 177.303 176.870 -0.019 0.000 1.108 214 L CA 0.060 54.888 54.840 -0.021 0.000 0.852 214 L CB 0.530 42.575 42.059 -0.024 0.000 1.169 214 L HN 0.498 nan 8.230 nan 0.000 0.452 215 R N 4.443 124.934 120.500 -0.015 0.000 2.428 215 R HA 0.383 4.723 4.340 0.001 0.000 0.294 215 R C -2.292 174.000 176.300 -0.014 0.000 1.000 215 R CA -1.505 54.586 56.100 -0.014 0.000 0.960 215 R CB 1.241 31.534 30.300 -0.011 0.000 1.076 215 R HN 0.315 nan 8.270 nan 0.000 0.475 216 P HA 0.100 nan 4.420 nan 0.000 0.269 216 P C 0.360 177.653 177.300 -0.011 0.000 1.215 216 P CA 0.409 63.500 63.100 -0.015 0.000 0.780 216 P CB 0.910 32.601 31.700 -0.016 0.000 0.898 217 G N 1.091 109.885 108.800 -0.010 0.000 2.308 217 G HA2 -0.196 3.764 3.960 0.001 0.000 0.221 217 G HA3 -0.196 3.764 3.960 0.001 0.000 0.221 217 G C -0.115 174.783 174.900 -0.004 0.000 1.032 217 G CA -0.184 44.912 45.100 -0.007 0.000 0.623 217 G HN 0.556 nan 8.290 nan 0.000 0.506 218 D N 1.768 122.165 120.400 -0.005 0.000 2.472 218 D HA 0.471 5.111 4.640 0.001 0.000 0.237 218 D C 0.539 176.840 176.300 0.001 0.000 1.141 218 D CA 0.859 54.858 54.000 -0.002 0.000 0.875 218 D CB 0.871 41.669 40.800 -0.004 0.000 1.192 218 D HN 0.275 nan 8.370 nan 0.000 0.450 219 S N 1.780 117.484 115.700 0.006 0.000 2.439 219 S HA 0.457 4.928 4.470 0.001 0.000 0.282 219 S C 0.002 174.612 174.600 0.016 0.000 1.170 219 S CA -0.824 57.383 58.200 0.012 0.000 1.054 219 S CB -0.158 63.050 63.200 0.014 0.000 0.956 219 S HN 0.385 nan 8.310 nan 0.000 0.490 220 L N 1.602 122.837 121.223 0.020 0.000 2.309 220 L HA 0.825 5.165 4.340 0.001 0.000 0.261 220 L C -0.827 176.074 176.870 0.052 0.000 1.021 220 L CA -1.331 53.527 54.840 0.030 0.000 0.823 220 L CB 1.403 43.473 42.059 0.018 0.000 1.366 220 L HN 0.547 nan 8.230 nan 0.000 0.423 221 L N 2.593 123.868 121.223 0.085 0.000 2.322 221 L HA 0.897 5.237 4.340 0.001 0.000 0.279 221 L C -0.931 176.062 176.870 0.206 0.000 1.036 221 L CA -0.684 54.232 54.840 0.128 0.000 0.807 221 L CB 1.838 43.974 42.059 0.129 0.000 1.226 221 L HN 0.746 nan 8.230 nan 0.000 0.433 222 V N 3.011 123.053 119.914 0.213 0.000 3.120 222 V HA 0.454 4.574 4.120 0.001 0.000 0.303 222 V C -1.852 174.385 176.094 0.239 0.000 1.238 222 V CA -0.557 61.868 62.300 0.208 0.000 1.008 222 V CB 2.246 34.116 31.823 0.079 0.000 1.064 222 V HN 0.904 nan 8.190 nan 0.000 0.434 223 D N 3.132 123.693 120.400 0.268 0.000 2.634 223 D HA 0.228 4.868 4.640 0.001 0.000 0.318 223 D C 1.404 177.768 176.300 0.107 0.000 1.226 223 D CA 0.516 54.663 54.000 0.244 0.000 0.899 223 D CB 0.869 41.928 40.800 0.431 0.000 1.025 223 D HN 0.908 nan 8.370 nan 0.000 0.501 224 T N -1.029 113.567 114.554 0.069 0.000 2.836 224 T HA -0.248 4.103 4.350 0.001 0.000 0.268 224 T C 1.620 176.321 174.700 0.003 0.000 1.080 224 T CA 1.022 63.133 62.100 0.018 0.000 1.128 224 T CB 0.091 68.975 68.868 0.026 0.000 0.839 224 T HN 0.216 nan 8.240 nan 0.000 0.507 225 K N 0.315 120.731 120.400 0.026 0.000 2.418 225 K HA 0.380 4.700 4.320 0.001 0.000 0.195 225 K C 2.234 178.722 176.600 -0.186 0.000 1.035 225 K CA 0.543 56.854 56.287 0.040 0.000 1.003 225 K CB -0.010 32.584 32.500 0.156 0.000 0.793 225 K HN 0.484 nan 8.250 nan 0.000 0.494 226 A N -0.662 121.949 122.820 -0.348 0.000 1.969 226 A HA 0.338 4.658 4.320 0.001 0.000 0.205 226 A C 1.348 178.736 177.584 -0.326 0.000 1.364 226 A CA 0.940 52.438 52.037 -0.897 0.000 0.756 226 A CB 0.472 19.083 19.000 -0.648 0.000 0.988 226 A HN 0.278 nan 8.150 nan 0.000 0.490 227 G N -2.812 105.936 108.800 -0.088 0.000 2.870 227 G HA2 0.027 3.988 3.960 0.001 0.000 0.216 227 G HA3 0.027 3.988 3.960 0.001 0.000 0.216 227 G C -0.284 174.491 174.900 -0.209 0.000 0.973 227 G CA -0.229 44.806 45.100 -0.108 0.000 0.807 227 G HN 0.292 nan 8.290 nan 0.000 0.573 228 Y N 0.888 121.087 120.300 -0.168 0.000 2.496 228 Y HA 0.746 5.297 4.550 0.001 0.000 0.331 228 Y C 0.670 176.271 175.900 -0.499 0.000 1.140 228 Y CA -0.009 57.854 58.100 -0.396 0.000 1.166 228 Y CB 1.971 39.955 38.460 -0.793 0.000 1.249 228 Y HN 0.315 nan 8.280 nan 0.000 0.479 229 A N 0.843 123.494 122.820 -0.281 0.000 2.311 229 A HA 0.731 5.052 4.320 0.001 0.000 0.334 229 A C -1.042 176.342 177.584 -0.333 0.000 1.139 229 A CA -0.283 51.626 52.037 -0.214 0.000 0.830 229 A CB 0.415 19.371 19.000 -0.073 0.000 1.234 229 A HN 0.759 nan 8.150 nan 0.000 0.483 230 F N -0.754 119.212 119.950 0.026 0.000 2.975 230 F HA 0.264 4.792 4.527 0.001 0.000 0.366 230 F C 0.383 176.106 175.800 -0.128 0.000 1.071 230 F CA 0.798 58.768 58.000 -0.049 0.000 1.102 230 F CB 0.735 39.756 39.000 0.035 0.000 1.176 230 F HN 0.826 nan 8.300 nan 0.000 0.545 231 E N -0.634 119.623 120.200 0.096 0.000 2.352 231 E HA 0.235 4.586 4.350 0.001 0.000 0.278 231 E C -1.611 175.008 176.600 0.033 0.000 1.197 231 E CA -0.969 55.447 56.400 0.028 0.000 0.931 231 E CB 1.143 30.865 29.700 0.038 0.000 1.237 231 E HN 0.026 nan 8.360 nan 0.000 0.417 232 R N 1.072 121.579 120.500 0.012 0.000 2.758 232 R HA 0.630 4.971 4.340 0.001 0.000 0.265 232 R C -0.878 175.430 176.300 0.015 0.000 1.016 232 R CA -0.803 55.304 56.100 0.010 0.000 1.040 232 R CB 1.087 31.386 30.300 -0.002 0.000 1.152 232 R HN 0.490 nan 8.270 nan 0.000 0.503 233 I N 3.606 124.184 120.570 0.013 0.000 2.447 233 I HA 0.284 4.455 4.170 0.001 0.000 0.287 233 I C -2.124 173.998 176.117 0.008 0.000 1.023 233 I CA -3.125 58.182 61.300 0.013 0.000 1.083 233 I CB 1.554 39.564 38.000 0.017 0.000 1.245 233 I HN 0.536 nan 8.210 nan 0.000 0.434 234 P HA -0.047 nan 4.420 nan 0.000 0.225 234 P C -0.123 177.180 177.300 0.005 0.000 1.054 234 P CA 0.043 63.145 63.100 0.005 0.000 1.244 234 P CB -0.178 31.524 31.700 0.005 0.000 1.310 235 L N 4.896 126.121 121.223 0.004 0.000 2.397 235 L HA 0.318 4.658 4.340 0.001 0.000 0.271 235 L C -0.781 176.090 176.870 0.003 0.000 1.148 235 L CA -0.094 54.748 54.840 0.004 0.000 0.825 235 L CB 1.211 43.273 42.059 0.004 0.000 1.117 235 L HN -0.037 nan 8.230 nan 0.000 0.456 236 V N 4.839 124.755 119.914 0.003 0.000 2.569 236 V HA 0.558 4.678 4.120 0.001 0.000 0.301 236 V C -2.013 174.082 176.094 0.002 0.000 1.044 236 V CA -0.857 61.444 62.300 0.002 0.000 0.874 236 V CB 1.278 33.102 31.823 0.002 0.000 1.002 236 V HN 0.878 nan 8.190 nan 0.000 0.424 237 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