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_H 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 0.000 174.617 174.600 0.029 0.000 1.055 52 S CA 0.000 58.212 58.200 0.020 0.000 1.107 52 S CB 0.000 63.212 63.200 0.019 0.000 0.593 53 A N 0.754 123.601 122.820 0.046 0.000 2.508 53 A HA 0.418 4.738 4.320 0.000 0.000 0.257 53 A C 1.589 179.257 177.584 0.139 0.000 1.226 53 A CA -0.403 51.682 52.037 0.079 0.000 0.947 53 A CB -0.058 18.995 19.000 0.088 0.000 1.079 53 A HN 0.610 nan 8.150 nan 0.000 0.531 54 R N 0.233 120.788 120.500 0.091 0.000 2.156 54 R HA 0.028 4.368 4.340 0.000 0.000 0.207 54 R C 0.624 176.977 176.300 0.088 0.000 1.040 54 R CA 0.780 56.937 56.100 0.094 0.000 1.013 54 R CB -0.190 30.137 30.300 0.044 0.000 0.931 54 R HN 0.478 nan 8.270 nan 0.000 0.465 55 D N 1.209 121.641 120.400 0.054 0.000 2.097 55 D HA -0.112 4.528 4.640 0.000 0.000 0.195 55 D C 2.024 178.341 176.300 0.029 0.000 0.989 55 D CA 1.170 55.191 54.000 0.035 0.000 0.827 55 D CB -0.038 40.773 40.800 0.019 0.000 0.966 55 D HN 0.145 nan 8.370 nan 0.000 0.456 56 I N 0.570 121.148 120.570 0.013 0.000 2.151 56 I HA -0.291 3.879 4.170 0.000 0.000 0.243 56 I C 2.240 178.319 176.117 -0.062 0.000 1.080 56 I CA 1.416 62.690 61.300 -0.044 0.000 1.339 56 I CB -0.522 37.423 38.000 -0.092 0.000 1.039 56 I HN 0.031 nan 8.210 nan 0.000 0.409 57 H N -0.316 118.754 119.070 -0.000 0.000 2.457 57 H HA -0.164 4.392 4.556 0.000 0.000 0.294 57 H C 2.230 177.558 175.328 -0.000 0.000 1.064 57 H CA 1.242 57.290 56.048 -0.000 0.000 1.330 57 H CB 0.045 29.806 29.762 -0.000 0.000 1.395 57 H HN 0.407 nan 8.280 nan 0.000 0.541 58 Q N 0.206 120.070 119.800 0.107 0.000 2.245 58 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 58 Q C 1.606 177.626 176.000 0.034 0.000 0.955 58 Q CA 0.618 56.457 55.803 0.060 0.000 0.870 58 Q CB 0.278 29.042 28.738 0.044 0.000 0.945 58 Q HN 0.494 nan 8.270 nan 0.000 0.461 59 L N -0.103 121.132 121.223 0.021 0.000 2.145 59 L HA -0.016 4.324 4.340 0.000 0.000 0.201 59 L C 1.985 178.856 176.870 0.002 0.000 1.075 59 L CA 0.742 55.585 54.840 0.006 0.000 0.773 59 L CB -0.327 41.729 42.059 -0.004 0.000 0.936 59 L HN 0.161 nan 8.230 nan 0.000 0.451 60 E N 0.446 120.641 120.200 -0.009 0.000 2.393 60 E HA -0.220 4.130 4.350 0.000 0.000 0.201 60 E C 1.899 178.506 176.600 0.012 0.000 1.025 60 E CA 0.967 57.359 56.400 -0.012 0.000 0.856 60 E CB -0.003 29.670 29.700 -0.045 0.000 0.771 60 E HN 0.503 nan 8.360 nan 0.000 0.526 61 A N 0.424 123.260 122.820 0.026 0.000 2.014 61 A HA 0.053 4.373 4.320 0.000 0.000 0.210 61 A C 1.955 179.550 177.584 0.018 0.000 1.188 61 A CA 0.139 52.194 52.037 0.030 0.000 0.731 61 A CB 0.091 19.116 19.000 0.042 0.000 0.858 61 A HN 0.001 nan 8.150 nan 0.000 0.464 62 R N -0.275 120.234 120.500 0.015 0.000 2.093 62 R HA 0.082 4.422 4.340 0.000 0.000 0.224 62 R C 1.922 178.226 176.300 0.006 0.000 1.101 62 R CA 1.207 57.313 56.100 0.010 0.000 0.979 62 R CB -0.273 30.032 30.300 0.008 0.000 0.877 62 R HN 0.545 nan 8.270 nan 0.000 0.441 63 I N 0.998 121.570 120.570 0.004 0.000 2.264 63 I HA -0.299 3.871 4.170 0.000 0.000 0.248 63 I C 0.857 176.975 176.117 0.003 0.000 1.111 63 I CA 1.709 63.010 61.300 0.001 0.000 1.382 63 I CB -0.014 37.985 38.000 -0.002 0.000 1.060 63 I HN 0.227 nan 8.210 nan 0.000 0.418 64 D N -0.249 120.154 120.400 0.005 0.000 2.137 64 D HA -0.154 4.486 4.640 0.000 0.000 0.202 64 D C 2.224 178.528 176.300 0.006 0.000 0.970 64 D CA 1.352 55.356 54.000 0.006 0.000 0.837 64 D CB -0.248 40.558 40.800 0.009 0.000 0.981 64 D HN 0.256 nan 8.370 nan 0.000 0.475 65 S N -0.396 115.308 115.700 0.007 0.000 2.500 65 S HA -0.032 4.438 4.470 0.000 0.000 0.239 65 S C 1.690 176.293 174.600 0.005 0.000 0.989 65 S CA 0.514 58.718 58.200 0.006 0.000 0.951 65 S CB -0.073 63.132 63.200 0.007 0.000 0.759 65 S HN 0.183 nan 8.310 nan 0.000 0.523 66 L N -0.315 120.910 121.223 0.004 0.000 2.609 66 L HA 0.373 4.713 4.340 0.000 0.000 0.230 66 L C 2.628 179.499 176.870 0.002 0.000 1.064 66 L CA 0.683 55.524 54.840 0.003 0.000 0.873 66 L CB -0.434 41.626 42.059 0.002 0.000 1.139 66 L HN 0.306 nan 8.230 nan 0.000 0.490 67 A N 0.558 123.379 122.820 0.002 0.000 1.968 67 A HA -0.026 4.294 4.320 0.000 0.000 0.217 67 A C 2.454 180.039 177.584 0.002 0.000 1.169 67 A CA 1.562 53.600 52.037 0.001 0.000 0.638 67 A CB -0.333 18.668 19.000 0.001 0.000 0.812 67 A HN 0.334 nan 8.150 nan 0.000 0.446 68 A N -0.213 122.609 122.820 0.003 0.000 1.872 68 A HA -0.089 4.231 4.320 0.000 0.000 0.214 68 A C 2.192 179.777 177.584 0.002 0.000 1.187 68 A CA 1.260 53.298 52.037 0.003 0.000 0.614 68 A CB -0.439 18.563 19.000 0.003 0.000 0.826 68 A HN 0.464 nan 8.150 nan 0.000 0.442 69 R N -0.250 120.251 120.500 0.002 0.000 2.241 69 R HA -0.037 4.303 4.340 0.000 0.000 0.224 69 R C 1.581 177.882 176.300 0.001 0.000 1.101 69 R CA 1.061 57.162 56.100 0.002 0.000 0.995 69 R CB -0.264 30.038 30.300 0.002 0.000 0.870 69 R HN 0.612 nan 8.270 nan 0.000 0.463 70 N N -0.322 118.379 118.700 0.001 0.000 2.368 70 N HA -0.080 4.660 4.740 0.000 0.000 0.176 70 N C 1.669 177.180 175.510 0.001 0.000 1.021 70 N CA 1.039 54.089 53.050 0.001 0.000 0.888 70 N CB 0.263 38.751 38.487 0.001 0.000 0.995 70 N HN 0.179 nan 8.380 nan 0.000 0.437 71 S N 1.848 117.548 115.700 0.001 0.000 2.355 71 S HA -0.173 4.297 4.470 0.000 0.000 0.222 71 S C 1.838 176.438 174.600 0.001 0.000 1.031 71 S CA 1.022 59.222 58.200 0.001 0.000 0.993 71 S CB -0.333 62.868 63.200 0.001 0.000 0.859 71 S HN 0.373 nan 8.310 nan 0.000 0.453 72 K N 1.198 121.599 120.400 0.001 0.000 2.366 72 K HA 0.172 4.492 4.320 0.000 0.000 0.198 72 K C 1.991 178.591 176.600 0.001 0.000 1.044 72 K CA 0.671 56.959 56.287 0.001 0.000 0.973 72 K CB -0.314 32.187 32.500 0.001 0.000 0.767 72 K HN 0.410 nan 8.250 nan 0.000 0.475 73 L N 0.425 121.648 121.223 0.001 0.000 2.102 73 L HA 0.058 4.398 4.340 0.000 0.000 0.202 73 L C 2.678 179.549 176.870 0.000 0.000 1.076 73 L CA 0.732 55.572 54.840 0.001 0.000 0.761 73 L CB -0.341 41.718 42.059 0.001 0.000 0.921 73 L HN 0.175 nan 8.230 nan 0.000 0.444 74 M N 0.134 119.735 119.600 0.000 0.000 2.337 74 M HA -0.241 4.239 4.480 0.000 0.000 0.261 74 M C 2.173 178.473 176.300 0.000 0.000 1.067 74 M CA 1.857 57.157 55.300 0.000 0.000 1.074 74 M CB -0.263 32.337 32.600 0.000 0.000 1.395 74 M HN 0.376 nan 8.290 nan 0.000 0.431 75 E N -0.598 119.602 120.200 0.000 0.000 2.086 75 E HA -0.131 4.219 4.350 0.000 0.000 0.190 75 E C 1.708 178.308 176.600 0.000 0.000 0.975 75 E CA 1.653 58.053 56.400 0.000 0.000 0.813 75 E CB -0.569 29.131 29.700 0.000 0.000 0.768 75 E HN 0.480 nan 8.360 nan 0.000 0.457 76 T N 0.095 114.649 114.554 0.000 0.000 2.833 76 T HA -0.154 4.196 4.350 0.000 0.000 0.269 76 T C 1.995 176.695 174.700 0.000 0.000 1.054 76 T CA 1.073 63.173 62.100 0.000 0.000 1.135 76 T CB -0.438 68.430 68.868 0.000 0.000 0.869 76 T HN 0.208 nan 8.240 nan 0.000 0.466 77 L N 0.403 121.626 121.223 0.000 0.000 1.994 77 L HA -0.063 4.277 4.340 0.000 0.000 0.208 77 L C 2.855 179.725 176.870 -0.000 0.000 1.071 77 L CA 1.612 56.452 54.840 0.000 0.000 0.745 77 L CB -0.347 41.712 42.059 -0.000 0.000 0.892 77 L HN 0.067 nan 8.230 nan 0.000 0.431 78 K N -0.198 120.202 120.400 -0.000 0.000 2.113 78 K HA -0.291 4.029 4.320 0.000 0.000 0.208 78 K C 2.004 178.604 176.600 -0.000 0.000 1.047 78 K CA 1.974 58.261 56.287 -0.000 0.000 0.928 78 K CB -0.250 32.249 32.500 -0.000 0.000 0.716 78 K HN 0.519 nan 8.250 nan 0.000 0.446 79 E N 0.053 120.253 120.200 0.000 0.000 2.106 79 E HA -0.140 4.210 4.350 0.000 0.000 0.192 79 E C 1.814 178.414 176.600 0.000 0.000 0.984 79 E CA 0.935 57.335 56.400 0.000 0.000 0.806 79 E CB 0.059 29.760 29.700 0.000 0.000 0.750 79 E HN 0.288 nan 8.360 nan 0.000 0.458 80 A N 1.209 124.029 122.820 0.000 0.000 1.897 80 A HA -0.090 4.230 4.320 0.000 0.000 0.215 80 A C 2.196 179.780 177.584 -0.000 0.000 1.181 80 A CA 0.881 52.918 52.037 0.000 0.000 0.620 80 A CB -0.335 18.665 19.000 0.000 0.000 0.821 80 A HN 0.070 nan 8.150 nan 0.000 0.443 81 R N -0.358 120.142 120.500 -0.000 0.000 2.148 81 R HA -0.055 4.285 4.340 0.000 0.000 0.223 81 R C 2.065 178.365 176.300 -0.000 0.000 1.088 81 R CA 1.426 57.526 56.100 -0.000 0.000 0.985 81 R CB -0.257 30.043 30.300 -0.000 0.000 0.880 81 R HN 0.708 nan 8.270 nan 0.000 0.451 82 Q N -0.133 119.667 119.800 -0.000 0.000 2.083 82 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 82 Q C 2.093 178.093 176.000 -0.000 0.000 0.969 82 Q CA 1.449 57.252 55.803 -0.000 0.000 0.838 82 Q CB 0.122 28.860 28.738 -0.000 0.000 0.900 82 Q HN 0.361 nan 8.270 nan 0.000 0.436 83 Q N 0.151 119.951 119.800 0.000 0.000 2.020 83 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 83 Q C 2.090 178.090 176.000 0.000 0.000 0.982 83 Q CA 1.271 57.074 55.803 0.000 0.000 0.838 83 Q CB -0.114 28.624 28.738 0.000 0.000 0.899 83 Q HN 0.327 nan 8.270 nan 0.000 0.423 84 L N 0.312 121.535 121.223 0.000 0.000 2.079 84 L HA -0.182 4.158 4.340 0.000 0.000 0.210 84 L C 2.087 178.957 176.870 -0.000 0.000 1.081 84 L CA 1.037 55.877 54.840 0.000 0.000 0.752 84 L CB -0.117 41.942 42.059 -0.000 0.000 0.896 84 L HN 0.273 nan 8.230 nan 0.000 0.433 85 L N -1.199 120.024 121.223 -0.000 0.000 2.456 85 L HA -0.134 4.206 4.340 0.000 0.000 0.224 85 L C 2.228 179.098 176.870 -0.000 0.000 1.148 85 L CA 0.912 55.752 54.840 -0.000 0.000 0.825 85 L CB -0.177 41.882 42.059 -0.001 0.000 0.937 85 L HN 0.351 nan 8.230 nan 0.000 0.450 86 A N -1.059 121.761 122.820 -0.000 0.000 1.956 86 A HA 0.012 4.332 4.320 0.000 0.000 0.212 86 A C 2.031 179.615 177.584 0.000 0.000 1.188 86 A CA 0.320 52.357 52.037 0.000 0.000 0.675 86 A CB -0.211 18.790 19.000 0.000 0.000 0.845 86 A HN 0.269 nan 8.150 nan 0.000 0.455 87 L N -0.549 120.675 121.223 0.000 0.000 2.027 87 L HA -0.082 4.258 4.340 0.000 0.000 0.206 87 L C 2.687 179.558 176.870 0.001 0.000 1.074 87 L CA 1.668 56.508 54.840 0.001 0.000 0.745 87 L CB -0.762 41.297 42.059 0.001 0.000 0.898 87 L HN 0.465 nan 8.230 nan 0.000 0.433 88 R N 0.446 120.946 120.500 0.000 0.000 2.189 88 R HA -0.193 4.147 4.340 0.000 0.000 0.218 88 R C 1.973 178.273 176.300 0.000 0.000 1.074 88 R CA 1.102 57.202 56.100 0.000 0.000 0.991 88 R CB 0.141 30.441 30.300 -0.000 0.000 0.883 88 R HN 0.294 nan 8.270 nan 0.000 0.457 89 E N 0.820 121.020 120.200 0.000 0.000 2.204 89 E HA -0.181 4.169 4.350 0.000 0.000 0.194 89 E C 1.539 178.139 176.600 0.000 0.000 0.989 89 E CA 1.377 57.777 56.400 -0.000 0.000 0.824 89 E CB 0.026 29.726 29.700 -0.000 0.000 0.756 89 E HN 0.382 nan 8.360 nan 0.000 0.477 90 E N -0.759 119.442 120.200 0.001 0.000 2.152 90 E HA -0.073 4.277 4.350 0.000 0.000 0.192 90 E C 1.734 178.335 176.600 0.002 0.000 0.983 90 E CA 0.831 57.232 56.400 0.001 0.000 0.818 90 E CB 0.196 29.897 29.700 0.002 0.000 0.758 90 E HN 0.177 nan 8.360 nan 0.000 0.467 91 V N 1.738 121.653 119.914 0.002 0.000 2.970 91 V HA -0.167 3.953 4.120 0.000 0.000 0.260 91 V C 0.992 177.088 176.094 0.003 0.000 1.100 91 V CA 1.596 63.897 62.300 0.002 0.000 1.122 91 V CB -0.189 31.635 31.823 0.002 0.000 0.721 91 V HN 0.254 nan 8.190 nan 0.000 0.483 92 D N -0.162 120.239 120.400 0.002 0.000 2.289 92 D HA -0.031 4.609 4.640 0.000 0.000 0.207 92 D C 2.218 178.520 176.300 0.003 0.000 0.966 92 D CA 0.415 54.416 54.000 0.002 0.000 0.868 92 D CB -0.172 40.629 40.800 0.001 0.000 0.943 92 D HN 0.382 nan 8.370 nan 0.000 0.514 93 R N 0.252 120.753 120.500 0.002 0.000 2.237 93 R HA 0.079 4.419 4.340 0.000 0.000 0.219 93 R C 2.107 178.409 176.300 0.004 0.000 1.080 93 R CA 0.399 56.500 56.100 0.002 0.000 0.995 93 R CB -0.064 30.237 30.300 0.001 0.000 0.875 93 R HN 0.216 nan 8.270 nan 0.000 0.462 94 L N -0.872 120.354 121.223 0.005 0.000 2.179 94 L HA 0.039 4.379 4.340 0.000 0.000 0.208 94 L C 2.032 178.908 176.870 0.010 0.000 1.096 94 L CA 0.919 55.763 54.840 0.007 0.000 0.779 94 L CB -0.254 41.809 42.059 0.007 0.000 0.922 94 L HN 0.278 nan 8.230 nan 0.000 0.443 95 G N -0.572 108.234 108.800 0.010 0.000 3.262 95 G HA2 -0.037 3.923 3.960 0.000 0.000 0.228 95 G HA3 -0.037 3.923 3.960 0.000 0.000 0.228 95 G C 0.488 175.395 174.900 0.013 0.000 1.197 95 G CA -0.293 44.816 45.100 0.014 0.000 0.819 95 G HN 0.253 nan 8.290 nan 0.000 0.531 96 Q N 1.368 121.173 119.800 0.008 0.000 2.314 96 Q HA 0.300 4.640 4.340 0.000 0.000 0.258 96 Q C -2.046 173.956 176.000 0.003 0.000 0.954 96 Q CA -1.836 53.970 55.803 0.004 0.000 0.890 96 Q CB 1.221 29.960 28.738 0.001 0.000 1.210 96 Q HN 0.041 nan 8.270 nan 0.000 0.410 97 P HA 0.048 nan 4.420 nan 0.000 0.268 97 P C -2.513 174.779 177.300 -0.014 0.000 1.208 97 P CA -0.774 62.319 63.100 -0.012 0.000 0.777 97 P CB -0.248 31.442 31.700 -0.018 0.000 0.875 98 P HA 0.272 nan 4.420 nan 0.000 0.285 98 P C -0.734 176.549 177.300 -0.028 0.000 1.259 98 P CA -0.181 62.899 63.100 -0.033 0.000 0.794 98 P CB 0.944 32.624 31.700 -0.033 0.000 0.940 99 S N 0.478 116.151 115.700 -0.045 0.000 2.546 99 S HA 0.717 5.187 4.470 0.000 0.000 0.274 99 S C -0.135 174.439 174.600 -0.044 0.000 1.121 99 S CA -0.573 57.618 58.200 -0.016 0.000 0.887 99 S CB 1.877 65.095 63.200 0.030 0.000 1.094 99 S HN 0.676 nan 8.310 nan 0.000 0.474 100 G N 0.641 109.456 108.800 0.025 0.000 2.509 100 G HA2 0.663 4.623 3.960 0.000 0.000 0.328 100 G HA3 0.663 4.623 3.960 0.000 0.000 0.328 100 G C -1.736 173.310 174.900 0.244 0.000 1.194 100 G CA -0.443 44.684 45.100 0.044 0.000 0.967 100 G HN 0.649 nan 8.290 nan 0.000 0.488 101 Y N -0.060 120.219 120.300 -0.035 0.000 2.327 101 Y HA 0.512 5.062 4.550 0.000 0.000 0.325 101 Y C 0.629 176.503 175.900 -0.044 0.000 0.999 101 Y CA -0.895 57.184 58.100 -0.035 0.000 1.195 101 Y CB 2.339 40.777 38.460 -0.036 0.000 1.132 101 Y HN 0.782 nan 8.280 nan 0.000 0.455 102 G N 2.018 110.846 108.800 0.046 0.000 2.537 102 G HA2 0.586 4.546 3.960 0.000 0.000 0.308 102 G HA3 0.586 4.546 3.960 0.000 0.000 0.308 102 G C -1.307 173.593 174.900 0.001 0.000 1.237 102 G CA -0.636 44.465 45.100 0.001 0.000 0.968 102 G HN 0.357 nan 8.290 nan 0.000 0.481 103 V N 0.791 120.741 119.914 0.061 0.000 2.567 103 V HA 0.350 4.470 4.120 0.000 0.000 0.289 103 V C 0.099 176.229 176.094 0.060 0.000 1.049 103 V CA -0.673 61.675 62.300 0.080 0.000 0.969 103 V CB 1.445 33.384 31.823 0.193 0.000 0.995 103 V HN 0.677 nan 8.190 nan 0.000 0.471 104 L N 4.921 126.125 121.223 -0.033 0.000 2.268 104 L HA 0.380 4.720 4.340 0.000 0.000 0.289 104 L C 0.416 177.204 176.870 -0.135 0.000 1.064 104 L CA 0.426 55.232 54.840 -0.057 0.000 0.824 104 L CB 0.402 42.423 42.059 -0.062 0.000 1.202 104 L HN 0.444 nan 8.230 nan 0.000 0.433 105 L N 4.749 125.946 121.223 -0.043 0.000 1.971 105 L HA 0.441 4.781 4.340 0.000 0.000 0.208 105 L C 1.078 177.853 176.870 -0.158 0.000 1.083 105 L CA 1.744 56.561 54.840 -0.038 0.000 0.753 105 L CB -0.923 41.173 42.059 0.063 0.000 0.893 105 L HN 0.851 nan 8.230 nan 0.000 0.436 106 A N -2.196 120.523 122.820 -0.168 0.000 2.539 106 A HA 0.614 4.934 4.320 0.000 0.000 0.296 106 A C -0.546 176.875 177.584 -0.272 0.000 1.073 106 A CA -0.151 51.737 52.037 -0.247 0.000 0.700 106 A CB 0.803 19.615 19.000 -0.314 0.000 1.296 106 A HN 0.234 nan 8.150 nan 0.000 0.405 107 T N -0.516 113.893 114.554 -0.243 0.000 2.889 107 T HA 0.605 4.955 4.350 0.000 0.000 0.291 107 T C -0.112 174.422 174.700 -0.277 0.000 0.995 107 T CA 0.044 62.029 62.100 -0.191 0.000 1.092 107 T CB 0.345 69.156 68.868 -0.095 0.000 0.954 107 T HN 0.631 nan 8.240 nan 0.000 0.506 108 H N 0.375 119.435 119.070 -0.017 0.000 2.595 108 H HA 0.308 4.864 4.556 0.000 0.000 0.346 108 H C 1.146 176.468 175.328 -0.010 0.000 1.181 108 H CA -0.730 55.310 56.048 -0.013 0.000 1.242 108 H CB 1.348 31.106 29.762 -0.007 0.000 1.652 108 H HN 0.807 nan 8.280 nan 0.000 0.548 109 D N 0.417 120.918 120.400 0.168 0.000 2.117 109 D HA -0.189 4.451 4.640 0.000 0.000 0.198 109 D C 0.855 177.190 176.300 0.058 0.000 0.982 109 D CA 1.240 55.287 54.000 0.078 0.000 0.828 109 D CB -0.279 40.554 40.800 0.054 0.000 0.967 109 D HN 0.718 nan 8.370 nan 0.000 0.464 110 D N 0.215 120.647 120.400 0.053 0.000 2.413 110 D HA -0.022 4.618 4.640 0.000 0.000 0.237 110 D C -0.349 175.969 176.300 0.030 0.000 1.171 110 D CA -0.233 53.780 54.000 0.022 0.000 0.839 110 D CB -0.311 40.482 40.800 -0.011 0.000 0.950 110 D HN -0.088 nan 8.370 nan 0.000 0.499 111 D N -0.411 120.018 120.400 0.049 0.000 2.988 111 D HA -0.136 4.504 4.640 0.000 0.000 0.221 111 D C -0.500 175.831 176.300 0.053 0.000 1.122 111 D CA 1.344 55.369 54.000 0.041 0.000 0.821 111 D CB -1.704 39.110 40.800 0.023 0.000 1.098 111 D HN 0.606 nan 8.370 nan 0.000 0.433 112 T N -3.252 111.359 114.554 0.095 0.000 2.924 112 T HA 0.755 5.105 4.350 0.000 0.000 0.291 112 T C -0.015 174.777 174.700 0.154 0.000 1.045 112 T CA -0.744 61.428 62.100 0.121 0.000 1.015 112 T CB 3.039 71.975 68.868 0.114 0.000 1.103 112 T HN -0.077 nan 8.240 nan 0.000 0.496 113 V N 0.965 120.949 119.914 0.117 0.000 2.735 113 V HA 0.438 4.558 4.120 0.000 0.000 0.310 113 V C -0.933 175.212 176.094 0.086 0.000 1.061 113 V CA -1.120 61.219 62.300 0.065 0.000 0.913 113 V CB 1.926 33.762 31.823 0.023 0.000 1.005 113 V HN 0.924 nan 8.190 nan 0.000 0.428 114 D N 3.402 123.821 120.400 0.032 0.000 2.416 114 D HA 0.361 5.001 4.640 0.000 0.000 0.240 114 D C 0.232 176.569 176.300 0.061 0.000 1.250 114 D CA 0.278 54.312 54.000 0.056 0.000 0.967 114 D CB 0.876 41.682 40.800 0.010 0.000 1.059 114 D HN 0.504 nan 8.370 nan 0.000 0.512 115 V N -0.226 119.744 119.914 0.094 0.000 3.234 115 V HA 0.613 4.733 4.120 0.000 0.000 0.317 115 V C -0.231 176.002 176.094 0.232 0.000 1.081 115 V CA -1.045 61.324 62.300 0.115 0.000 1.037 115 V CB 1.467 33.334 31.823 0.074 0.000 1.148 115 V HN 0.212 nan 8.190 nan 0.000 0.453 116 F N 1.104 121.084 119.950 0.049 0.000 2.612 116 F HA 0.717 5.244 4.527 0.000 0.000 0.332 116 F C -0.438 175.404 175.800 0.070 0.000 1.167 116 F CA -0.106 57.938 58.000 0.073 0.000 0.970 116 F CB 1.339 40.403 39.000 0.106 0.000 1.234 116 F HN 0.907 nan 8.300 nan 0.000 0.453 117 T N 2.739 117.121 114.554 -0.286 0.000 2.900 117 T HA 0.460 4.810 4.350 0.000 0.000 0.303 117 T C 0.028 174.549 174.700 -0.298 0.000 1.142 117 T CA 0.070 62.010 62.100 -0.266 0.000 1.007 117 T CB 1.520 70.343 68.868 -0.075 0.000 1.156 117 T HN 0.736 nan 8.240 nan 0.000 0.490 118 S N 1.457 117.022 115.700 -0.226 0.000 3.477 118 S HA -0.196 4.274 4.470 0.000 0.000 0.357 118 S C 1.406 175.915 174.600 -0.151 0.000 1.083 118 S CA 1.913 60.031 58.200 -0.138 0.000 1.042 118 S CB -1.748 61.414 63.200 -0.063 0.000 0.911 118 S HN 2.180 nan 8.310 nan 0.000 0.490 119 G N 0.433 109.031 108.800 -0.336 0.000 2.234 119 G HA2 -0.383 3.577 3.960 0.000 0.000 0.260 119 G HA3 -0.383 3.577 3.960 0.000 0.000 0.260 119 G C 0.045 175.081 174.900 0.227 0.000 0.987 119 G CA 0.727 45.747 45.100 -0.133 0.000 0.625 119 G HN 1.037 nan 8.290 nan 0.000 0.532 120 R N -0.228 120.387 120.500 0.193 0.000 2.944 120 R HA 0.811 5.151 4.340 0.000 0.000 0.233 120 R C -0.460 176.170 176.300 0.549 0.000 1.346 120 R CA -0.922 55.403 56.100 0.376 0.000 1.082 120 R CB 1.018 31.431 30.300 0.189 0.000 1.434 120 R HN 0.086 nan 8.270 nan 0.000 0.510 121 K N 0.767 121.371 120.400 0.340 0.000 2.211 121 K HA 0.364 4.684 4.320 0.000 0.000 0.275 121 K C -0.798 175.920 176.600 0.197 0.000 1.024 121 K CA -0.216 56.242 56.287 0.284 0.000 0.887 121 K CB 1.186 33.771 32.500 0.141 0.000 1.084 121 K HN 0.448 nan 8.250 nan 0.000 0.463 122 M N 2.938 122.647 119.600 0.182 0.000 2.530 122 M HA 0.365 4.845 4.480 0.000 0.000 0.307 122 M C -0.669 175.698 176.300 0.112 0.000 1.161 122 M CA -0.948 54.426 55.300 0.124 0.000 0.903 122 M CB 2.390 35.050 32.600 0.099 0.000 1.711 122 M HN 0.428 nan 8.290 nan 0.000 0.451 123 R N 2.875 123.433 120.500 0.098 0.000 2.239 123 R HA 0.688 5.028 4.340 0.000 0.000 0.332 123 R C -2.008 174.339 176.300 0.078 0.000 0.988 123 R CA -0.220 55.944 56.100 0.106 0.000 0.859 123 R CB 0.732 31.097 30.300 0.109 0.000 1.148 123 R HN 0.777 nan 8.270 nan 0.000 0.482 124 L N 3.904 125.174 121.223 0.080 0.000 2.381 124 L HA 0.490 4.830 4.340 0.000 0.000 0.268 124 L C -0.285 176.615 176.870 0.050 0.000 0.997 124 L CA -0.901 53.973 54.840 0.057 0.000 0.818 124 L CB 2.630 44.721 42.059 0.053 0.000 1.310 124 L HN 0.817 nan 8.230 nan 0.000 0.416 125 T N -0.390 114.186 114.554 0.036 0.000 2.856 125 T HA 0.429 4.779 4.350 0.000 0.000 0.292 125 T C 0.095 174.810 174.700 0.024 0.000 0.980 125 T CA -0.794 61.323 62.100 0.028 0.000 1.091 125 T CB 0.878 69.758 68.868 0.020 0.000 0.936 125 T HN 0.687 nan 8.240 nan 0.000 0.503 126 C N 1.358 120.671 119.300 0.021 0.000 2.531 126 C HA 0.893 5.353 4.460 0.000 0.000 0.369 126 C C 0.758 175.754 174.990 0.011 0.000 1.258 126 C CA -1.081 57.946 59.018 0.015 0.000 1.876 126 C CB 0.971 28.719 27.740 0.012 0.000 2.256 126 C HN 1.012 nan 8.230 nan 0.000 0.510 127 S N 1.302 117.006 115.700 0.007 0.000 2.545 127 S HA 0.421 4.891 4.470 0.000 0.000 0.275 127 S C -1.135 173.467 174.600 0.003 0.000 1.299 127 S CA -0.476 57.727 58.200 0.006 0.000 1.048 127 S CB 0.477 63.680 63.200 0.005 0.000 0.938 127 S HN 0.714 nan 8.310 nan 0.000 0.496 128 P HA -0.254 nan 4.420 nan 0.000 0.224 128 P C 0.894 178.193 177.300 -0.000 0.000 1.031 128 P CA 1.904 65.005 63.100 0.002 0.000 1.031 128 P CB -0.264 31.437 31.700 0.002 0.000 0.742 129 N N -1.601 117.099 118.700 -0.001 0.000 2.586 129 N HA -0.099 4.641 4.740 0.000 0.000 0.191 129 N C 0.279 175.786 175.510 -0.006 0.000 1.085 129 N CA 0.648 53.696 53.050 -0.003 0.000 0.921 129 N CB -0.487 37.998 38.487 -0.003 0.000 0.954 129 N HN 0.160 nan 8.380 nan 0.000 0.448 130 I N 0.172 120.738 120.570 -0.006 0.000 2.406 130 I HA 0.111 4.281 4.170 0.000 0.000 0.290 130 I C -0.623 175.489 176.117 -0.009 0.000 0.999 130 I CA -1.637 59.658 61.300 -0.009 0.000 1.124 130 I CB 1.532 39.526 38.000 -0.011 0.000 1.289 130 I HN -0.177 nan 8.210 nan 0.000 0.441 131 D N 6.399 126.792 120.400 -0.013 0.000 2.470 131 D HA 0.273 4.913 4.640 0.000 0.000 0.226 131 D C 1.001 177.294 176.300 -0.011 0.000 1.196 131 D CA 0.080 54.074 54.000 -0.011 0.000 0.979 131 D CB 0.979 41.771 40.800 -0.014 0.000 1.059 131 D HN 0.637 nan 8.370 nan 0.000 0.515 132 A N 3.331 126.147 122.820 -0.006 0.000 2.070 132 A HA -0.074 4.246 4.320 0.000 0.000 0.220 132 A C 2.062 179.641 177.584 -0.008 0.000 1.159 132 A CA 1.558 53.591 52.037 -0.006 0.000 0.656 132 A CB -0.136 18.866 19.000 0.003 0.000 0.800 132 A HN 0.559 nan 8.150 nan 0.000 0.453 133 A N 0.060 122.876 122.820 -0.006 0.000 2.014 133 A HA 0.026 4.346 4.320 0.000 0.000 0.218 133 A C 2.347 179.926 177.584 -0.008 0.000 1.163 133 A CA 1.798 53.831 52.037 -0.006 0.000 0.652 133 A CB -0.579 18.419 19.000 -0.003 0.000 0.808 133 A HN 0.946 nan 8.150 nan 0.000 0.449 134 S N -0.659 115.034 115.700 -0.012 0.000 2.528 134 S HA 0.245 4.715 4.470 0.000 0.000 0.219 134 S C 0.549 175.137 174.600 -0.020 0.000 0.985 134 S CA -0.372 57.818 58.200 -0.016 0.000 0.914 134 S CB -0.626 62.561 63.200 -0.022 0.000 0.776 134 S HN 0.341 nan 8.310 nan 0.000 0.526 135 L N 2.592 123.802 121.223 -0.020 0.000 2.559 135 L HA 0.187 4.527 4.340 0.000 0.000 0.274 135 L C 0.357 177.223 176.870 -0.007 0.000 1.205 135 L CA 0.323 55.150 54.840 -0.022 0.000 0.907 135 L CB 0.228 42.271 42.059 -0.026 0.000 1.153 135 L HN 0.163 nan 8.230 nan 0.000 0.490 136 K N 4.290 124.701 120.400 0.018 0.000 2.206 136 K HA 0.301 4.621 4.320 0.000 0.000 0.264 136 K C -0.464 176.173 176.600 0.063 0.000 0.967 136 K CA -1.000 55.325 56.287 0.064 0.000 0.844 136 K CB 1.759 34.341 32.500 0.136 0.000 1.099 136 K HN 0.398 nan 8.250 nan 0.000 0.441 137 K N 0.801 121.211 120.400 0.018 0.000 2.404 137 K HA -0.092 4.228 4.320 0.000 0.000 0.271 137 K C 0.634 177.158 176.600 -0.126 0.000 1.130 137 K CA 0.956 57.211 56.287 -0.053 0.000 1.181 137 K CB -0.181 32.321 32.500 0.003 0.000 0.840 137 K HN 0.960 nan 8.250 nan 0.000 0.483 138 G N 2.418 110.957 108.800 -0.436 0.000 2.325 138 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 138 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 138 G C -0.466 174.433 174.900 -0.002 0.000 1.108 138 G CA -0.098 44.534 45.100 -0.781 0.000 0.881 138 G HN 0.626 nan 8.290 nan 0.000 0.494 139 Q N 0.204 120.094 119.800 0.149 0.000 2.375 139 Q HA 0.672 5.012 4.340 0.000 0.000 0.271 139 Q C -0.092 175.969 176.000 0.103 0.000 1.074 139 Q CA -0.519 55.521 55.803 0.394 0.000 0.808 139 Q CB 1.520 30.409 28.738 0.251 0.000 1.327 139 Q HN 0.197 nan 8.270 nan 0.000 0.441 140 T N 2.684 117.269 114.554 0.052 0.000 2.851 140 T HA 0.357 4.707 4.350 0.000 0.000 0.298 140 T C 0.263 174.838 174.700 -0.209 0.000 0.977 140 T CA -0.359 61.669 62.100 -0.120 0.000 1.126 140 T CB 0.699 69.443 68.868 -0.205 0.000 0.916 140 T HN 0.502 nan 8.240 nan 0.000 0.529 141 V N 1.858 121.645 119.914 -0.212 0.000 3.204 141 V HA 0.828 4.948 4.120 0.000 0.000 0.316 141 V C -0.296 175.630 176.094 -0.280 0.000 1.160 141 V CA -1.494 60.688 62.300 -0.196 0.000 1.044 141 V CB 1.950 33.719 31.823 -0.090 0.000 1.136 141 V HN 0.865 nan 8.190 nan 0.000 0.455 142 R N 0.620 121.039 120.500 -0.136 0.000 2.832 142 R HA 0.888 5.228 4.340 0.000 0.000 0.271 142 R C -2.001 174.343 176.300 0.073 0.000 0.996 142 R CA -0.671 55.456 56.100 0.045 0.000 0.977 142 R CB 1.740 32.119 30.300 0.131 0.000 1.168 142 R HN 0.787 nan 8.270 nan 0.000 0.482 143 L N 3.028 124.320 121.223 0.115 0.000 2.526 143 L HA 0.383 4.723 4.340 0.000 0.000 0.263 143 L C -0.377 176.525 176.870 0.054 0.000 0.943 143 L CA -1.043 53.836 54.840 0.064 0.000 0.859 143 L CB 1.572 43.662 42.059 0.051 0.000 1.313 143 L HN 0.803 nan 8.230 nan 0.000 0.406 144 N N 0.869 119.590 118.700 0.035 0.000 2.332 144 N HA 0.116 4.856 4.740 0.000 0.000 0.285 144 N C 0.735 176.255 175.510 0.016 0.000 1.292 144 N CA -0.131 52.933 53.050 0.023 0.000 0.947 144 N CB 0.385 38.883 38.487 0.017 0.000 1.084 144 N HN 0.771 nan 8.380 nan 0.000 0.529 145 E N -0.290 119.916 120.200 0.010 0.000 2.005 145 E HA -0.043 4.307 4.350 0.000 0.000 0.198 145 E C 0.185 176.791 176.600 0.009 0.000 1.010 145 E CA 1.389 57.793 56.400 0.006 0.000 0.825 145 E CB -0.454 29.247 29.700 0.003 0.000 0.769 145 E HN 0.708 nan 8.360 nan 0.000 0.456 146 A N 0.517 123.342 122.820 0.010 0.000 2.440 146 A HA 0.286 4.606 4.320 0.000 0.000 0.251 146 A C -0.626 176.967 177.584 0.015 0.000 1.089 146 A CA -0.221 51.823 52.037 0.012 0.000 0.779 146 A CB 0.119 19.125 19.000 0.011 0.000 1.022 146 A HN 0.242 nan 8.150 nan 0.000 0.492 147 L N 2.153 123.387 121.223 0.018 0.000 2.367 147 L HA 0.481 4.821 4.340 0.000 0.000 0.275 147 L C 0.605 177.489 176.870 0.023 0.000 1.129 147 L CA 0.985 55.839 54.840 0.022 0.000 0.839 147 L CB 0.855 42.929 42.059 0.025 0.000 1.133 147 L HN 0.678 nan 8.230 nan 0.000 0.453 148 T N 1.650 116.218 114.554 0.023 0.000 4.328 148 T HA 0.262 4.612 4.350 0.000 0.000 0.356 148 T C -0.460 174.252 174.700 0.020 0.000 0.889 148 T CA -0.654 61.458 62.100 0.020 0.000 0.998 148 T CB 0.752 69.629 68.868 0.017 0.000 1.122 148 T HN 0.223 nan 8.240 nan 0.000 0.467 149 V N 3.134 123.059 119.914 0.018 0.000 3.139 149 V HA 0.366 4.486 4.120 0.000 0.000 0.307 149 V C 1.389 177.489 176.094 0.010 0.000 1.095 149 V CA 0.083 62.391 62.300 0.013 0.000 1.160 149 V CB 1.000 32.826 31.823 0.005 0.000 1.003 149 V HN 0.873 nan 8.190 nan 0.000 0.489 150 V N -1.199 118.720 119.914 0.008 0.000 3.663 150 V HA 0.607 4.727 4.120 0.000 0.000 0.353 150 V C -0.299 175.795 176.094 0.000 0.000 1.551 150 V CA 0.080 62.385 62.300 0.008 0.000 1.331 150 V CB -0.495 31.339 31.823 0.018 0.000 1.059 150 V HN 0.999 nan 8.190 nan 0.000 0.502 151 E N -0.231 119.959 120.200 -0.017 0.000 2.421 151 E HA 0.767 5.117 4.350 0.000 0.000 0.278 151 E C -1.321 175.240 176.600 -0.064 0.000 1.141 151 E CA -0.041 56.338 56.400 -0.034 0.000 0.880 151 E CB 1.759 31.445 29.700 -0.023 0.000 1.381 151 E HN 0.592 nan 8.360 nan 0.000 0.436 152 A N 0.087 122.858 122.820 -0.082 0.000 2.437 152 A HA 1.012 5.332 4.320 0.000 0.000 0.292 152 A C -0.340 177.156 177.584 -0.146 0.000 1.173 152 A CA 0.056 52.024 52.037 -0.114 0.000 0.785 152 A CB 1.821 20.763 19.000 -0.097 0.000 1.351 152 A HN 0.635 nan 8.150 nan 0.000 0.431 153 G N -1.572 107.114 108.800 -0.190 0.000 2.682 153 G HA2 0.544 4.504 3.960 0.000 0.000 0.303 153 G HA3 0.544 4.504 3.960 0.000 0.000 0.303 153 G C -0.089 174.645 174.900 -0.277 0.000 1.341 153 G CA 0.351 45.323 45.100 -0.213 0.000 0.784 153 G HN 0.855 nan 8.290 nan 0.000 0.497 154 T N -0.184 114.222 114.554 -0.247 0.000 3.290 154 T HA 0.298 4.648 4.350 0.000 0.000 0.434 154 T C -0.468 174.032 174.700 -0.333 0.000 1.097 154 T CA 0.664 62.585 62.100 -0.298 0.000 1.136 154 T CB -0.039 68.744 68.868 -0.142 0.000 1.322 154 T HN 0.176 nan 8.240 nan 0.000 0.506 155 F N 0.410 120.291 119.950 -0.116 0.000 2.538 155 F HA 0.451 4.978 4.527 0.000 0.000 0.325 155 F C 0.577 176.177 175.800 -0.332 0.000 1.066 155 F CA -1.754 56.132 58.000 -0.191 0.000 0.946 155 F CB 0.985 39.950 39.000 -0.059 0.000 1.199 155 F HN 0.455 nan 8.300 nan 0.000 0.473 156 E N 0.309 120.240 120.200 -0.448 0.000 2.437 156 E HA 0.339 4.689 4.350 0.000 0.000 0.263 156 E C -0.045 176.365 176.600 -0.317 0.000 1.030 156 E CA 0.489 56.602 56.400 -0.480 0.000 0.934 156 E CB 0.711 29.998 29.700 -0.688 0.000 0.943 156 E HN 0.675 nan 8.360 nan 0.000 0.444 157 A N 2.870 125.605 122.820 -0.141 0.000 2.390 157 A HA 0.224 4.544 4.320 0.000 0.000 0.225 157 A C -0.217 177.357 177.584 -0.016 0.000 1.232 157 A CA -0.050 51.959 52.037 -0.047 0.000 0.964 157 A CB 0.536 19.527 19.000 -0.015 0.000 1.064 157 A HN 0.284 nan 8.150 nan 0.000 0.525 158 V N -3.599 116.300 119.914 -0.025 0.000 2.962 158 V HA 0.973 5.093 4.120 0.000 0.000 0.313 158 V C 0.266 176.372 176.094 0.020 0.000 1.099 158 V CA -0.257 62.046 62.300 0.005 0.000 0.971 158 V CB 0.804 32.628 31.823 0.002 0.000 1.028 158 V HN 1.395 nan 8.190 nan 0.000 0.430 159 G N 1.077 109.898 108.800 0.034 0.000 2.260 159 G HA2 0.088 4.048 3.960 0.000 0.000 0.250 159 G HA3 0.088 4.048 3.960 0.000 0.000 0.250 159 G C -0.986 173.942 174.900 0.048 0.000 1.340 159 G CA -0.268 44.861 45.100 0.048 0.000 1.056 159 G HN 0.998 nan 8.290 nan 0.000 0.471 160 E N 0.321 120.558 120.200 0.062 0.000 2.324 160 E HA 0.349 4.699 4.350 0.000 0.000 0.271 160 E C -0.213 176.420 176.600 0.055 0.000 1.028 160 E CA -0.450 55.972 56.400 0.037 0.000 0.890 160 E CB 0.376 30.096 29.700 0.034 0.000 1.004 160 E HN 0.255 nan 8.360 nan 0.000 0.431 161 I N 3.514 124.104 120.570 0.034 0.000 2.353 161 I HA 0.150 4.320 4.170 0.000 0.000 0.293 161 I C 0.010 176.151 176.117 0.041 0.000 0.992 161 I CA -0.159 61.166 61.300 0.040 0.000 1.268 161 I CB 1.011 39.031 38.000 0.032 0.000 1.387 161 I HN 0.416 nan 8.210 nan 0.000 0.478 162 S N 2.901 118.625 115.700 0.041 0.000 2.541 162 S HA 0.642 5.112 4.470 0.000 0.000 0.271 162 S C -0.385 174.229 174.600 0.024 0.000 1.133 162 S CA -0.948 57.275 58.200 0.039 0.000 0.876 162 S CB 1.730 64.955 63.200 0.041 0.000 1.105 162 S HN 0.613 nan 8.310 nan 0.000 0.470 163 T N 1.169 115.735 114.554 0.019 0.000 2.882 163 T HA 0.609 4.959 4.350 0.000 0.000 0.287 163 T C 0.252 174.951 174.700 -0.001 0.000 0.992 163 T CA -0.936 61.170 62.100 0.010 0.000 1.076 163 T CB 0.542 69.416 68.868 0.011 0.000 0.961 163 T HN 0.827 nan 8.240 nan 0.000 0.490 164 L N 1.003 122.221 121.223 -0.007 0.000 2.375 164 L HA 0.630 4.970 4.340 0.000 0.000 0.268 164 L C 0.639 177.498 176.870 -0.018 0.000 1.058 164 L CA -0.925 53.903 54.840 -0.019 0.000 0.803 164 L CB 1.004 43.046 42.059 -0.027 0.000 1.212 164 L HN 0.796 nan 8.230 nan 0.000 0.451 165 R N -0.312 120.173 120.500 -0.025 0.000 2.191 165 R HA 0.262 4.602 4.340 0.000 0.000 0.196 165 R C -0.407 175.879 176.300 -0.024 0.000 0.991 165 R CA 0.485 56.571 56.100 -0.022 0.000 1.075 165 R CB 0.780 31.066 30.300 -0.024 0.000 1.040 165 R HN 0.925 nan 8.270 nan 0.000 0.526 166 E N 0.236 120.418 120.200 -0.030 0.000 2.388 166 E HA 0.236 4.586 4.350 0.000 0.000 0.280 166 E C -1.120 175.459 176.600 -0.035 0.000 1.019 166 E CA -0.831 55.551 56.400 -0.029 0.000 0.806 166 E CB 1.280 30.964 29.700 -0.026 0.000 1.246 166 E HN -0.097 nan 8.360 nan 0.000 0.443 167 I N 0.179 120.731 120.570 -0.029 0.000 2.834 167 I HA 0.361 4.531 4.170 0.000 0.000 0.305 167 I C 0.018 176.119 176.117 -0.028 0.000 1.008 167 I CA -0.700 60.582 61.300 -0.030 0.000 1.273 167 I CB 0.087 38.072 38.000 -0.024 0.000 1.432 167 I HN 0.417 nan 8.210 nan 0.000 0.557 168 L N 1.696 122.905 121.223 -0.025 0.000 2.376 168 L HA 0.565 4.905 4.340 0.000 0.000 0.267 168 L C 1.617 178.486 176.870 -0.003 0.000 1.035 168 L CA -0.825 54.001 54.840 -0.023 0.000 0.800 168 L CB 1.308 43.343 42.059 -0.040 0.000 1.290 168 L HN 0.852 nan 8.230 nan 0.000 0.462 169 A N -0.017 122.800 122.820 -0.004 0.000 1.917 169 A HA -0.254 4.066 4.320 0.000 0.000 0.219 169 A C 1.667 179.271 177.584 0.033 0.000 1.182 169 A CA 2.208 54.251 52.037 0.009 0.000 0.633 169 A CB -0.628 18.373 19.000 0.002 0.000 0.819 169 A HN 0.921 nan 8.150 nan 0.000 0.448 170 D N -1.244 119.183 120.400 0.046 0.000 2.149 170 D HA -0.032 4.608 4.640 0.000 0.000 0.194 170 D C 1.637 178.036 176.300 0.164 0.000 1.001 170 D CA 2.256 56.321 54.000 0.108 0.000 0.849 170 D CB -0.461 40.412 40.800 0.122 0.000 0.939 170 D HN 0.811 nan 8.370 nan 0.000 0.449 171 G N -1.472 107.389 108.800 0.101 0.000 2.143 171 G HA2 -0.317 3.643 3.960 0.000 0.000 0.249 171 G HA3 -0.317 3.643 3.960 0.000 0.000 0.249 171 G C 0.792 175.691 174.900 -0.002 0.000 0.981 171 G CA 0.567 45.692 45.100 0.041 0.000 0.665 171 G HN 0.488 nan 8.290 nan 0.000 0.528 172 H N -0.660 118.441 119.070 0.052 0.000 3.205 172 H HA 0.191 4.747 4.556 0.000 0.000 0.252 172 H C 1.215 176.595 175.328 0.086 0.000 1.015 172 H CA 0.360 56.471 56.048 0.104 0.000 1.192 172 H CB 0.956 30.845 29.762 0.211 0.000 1.474 172 H HN 0.390 nan 8.280 nan 0.000 0.484 173 R N 0.544 121.108 120.500 0.106 0.000 2.686 173 R HA 0.667 5.007 4.340 0.000 0.000 0.286 173 R C -0.948 175.300 176.300 -0.088 0.000 0.969 173 R CA -0.641 55.423 56.100 -0.060 0.000 0.898 173 R CB 2.691 32.873 30.300 -0.197 0.000 1.183 173 R HN 0.007 nan 8.270 nan 0.000 0.456 174 A N 2.384 125.129 122.820 -0.126 0.000 2.337 174 A HA 0.537 4.857 4.320 0.000 0.000 0.331 174 A C -1.061 176.454 177.584 -0.115 0.000 1.137 174 A CA -0.699 51.276 52.037 -0.102 0.000 0.807 174 A CB 1.081 20.030 19.000 -0.086 0.000 1.250 174 A HN 0.594 nan 8.150 nan 0.000 0.468 175 L N 2.685 123.857 121.223 -0.086 0.000 2.268 175 L HA 0.463 4.803 4.340 0.000 0.000 0.289 175 L C -0.616 176.217 176.870 -0.062 0.000 1.064 175 L CA 0.127 54.920 54.840 -0.078 0.000 0.824 175 L CB 0.738 42.759 42.059 -0.063 0.000 1.202 175 L HN 0.453 nan 8.230 nan 0.000 0.433 176 V N 4.776 124.651 119.914 -0.065 0.000 2.612 176 V HA 0.454 4.574 4.120 0.000 0.000 0.301 176 V C -0.334 175.741 176.094 -0.031 0.000 1.046 176 V CA -0.786 61.487 62.300 -0.045 0.000 0.946 176 V CB 1.923 33.718 31.823 -0.048 0.000 1.003 176 V HN 0.392 nan 8.190 nan 0.000 0.459 177 V N 3.812 123.717 119.914 -0.014 0.000 2.340 177 V HA 0.692 4.812 4.120 0.000 0.000 0.277 177 V C 0.752 176.858 176.094 0.019 0.000 1.017 177 V CA 0.214 62.510 62.300 -0.006 0.000 0.820 177 V CB 0.658 32.473 31.823 -0.013 0.000 1.028 177 V HN 1.033 nan 8.190 nan 0.000 0.436 178 G N 5.081 113.905 108.800 0.040 0.000 2.379 178 G HA2 -0.029 3.931 3.960 0.000 0.000 0.287 178 G HA3 -0.029 3.931 3.960 0.000 0.000 0.287 178 G C 0.951 175.925 174.900 0.123 0.000 1.422 178 G CA 0.867 46.032 45.100 0.107 0.000 1.081 178 G HN 0.968 nan 8.290 nan 0.000 0.569 179 H N -0.573 118.499 119.070 0.004 0.000 2.267 179 H HA 0.122 4.678 4.556 0.000 0.000 0.302 179 H C 1.768 177.098 175.328 0.002 0.000 1.056 179 H CA 1.084 57.135 56.048 0.005 0.000 1.269 179 H CB -1.194 28.573 29.762 0.010 0.000 1.385 179 H HN 0.453 nan 8.280 nan 0.000 0.501 180 A N 1.753 124.283 122.820 -0.483 0.000 3.077 180 A HA 0.067 4.387 4.320 0.000 0.000 0.255 180 A C -0.427 177.058 177.584 -0.166 0.000 1.728 180 A CA 0.196 52.074 52.037 -0.265 0.000 1.383 180 A CB -1.071 17.751 19.000 -0.295 0.000 1.097 180 A HN 0.522 nan 8.150 nan 0.000 0.634 181 D N 0.396 120.739 120.400 -0.094 0.000 2.735 181 D HA -0.161 4.479 4.640 0.000 0.000 0.235 181 D C 0.170 176.426 176.300 -0.072 0.000 1.175 181 D CA 1.652 55.615 54.000 -0.061 0.000 0.683 181 D CB -0.548 40.223 40.800 -0.048 0.000 1.008 181 D HN 0.906 nan 8.370 nan 0.000 0.416 182 E N 0.993 121.146 120.200 -0.079 0.000 2.166 182 E HA 0.402 4.752 4.350 0.000 0.000 0.275 182 E C -0.672 175.906 176.600 -0.037 0.000 0.941 182 E CA -0.505 55.855 56.400 -0.066 0.000 0.784 182 E CB 1.323 30.970 29.700 -0.089 0.000 1.115 182 E HN 0.102 nan 8.360 nan 0.000 0.399 183 E N 3.672 123.848 120.200 -0.040 0.000 2.210 183 E HA 0.473 4.823 4.350 0.000 0.000 0.266 183 E C -0.640 175.930 176.600 -0.050 0.000 0.883 183 E CA -0.697 55.678 56.400 -0.041 0.000 0.761 183 E CB 2.142 31.816 29.700 -0.044 0.000 1.156 183 E HN 0.411 nan 8.360 nan 0.000 0.412 184 R N 1.006 121.471 120.500 -0.059 0.000 2.831 184 R HA 0.659 4.999 4.340 0.000 0.000 0.266 184 R C -1.330 174.902 176.300 -0.112 0.000 1.051 184 R CA -1.054 54.999 56.100 -0.078 0.000 0.943 184 R CB 1.941 32.205 30.300 -0.061 0.000 1.228 184 R HN 0.209 nan 8.270 nan 0.000 0.467 185 V N 2.280 122.098 119.914 -0.160 0.000 2.447 185 V HA 0.293 4.413 4.120 0.000 0.000 0.292 185 V C -0.620 175.283 176.094 -0.318 0.000 1.021 185 V CA -0.644 61.524 62.300 -0.221 0.000 0.850 185 V CB 1.835 33.520 31.823 -0.231 0.000 1.005 185 V HN 0.512 nan 8.190 nan 0.000 0.426 186 V N 1.517 121.245 119.914 -0.310 0.000 2.630 186 V HA 0.587 4.707 4.120 0.000 0.000 0.305 186 V C -0.256 175.559 176.094 -0.464 0.000 1.046 186 V CA -1.322 60.744 62.300 -0.390 0.000 0.934 186 V CB 1.257 32.907 31.823 -0.289 0.000 1.003 186 V HN 0.811 nan 8.190 nan 0.000 0.451 187 W N 2.121 123.059 121.300 -0.604 0.000 2.170 187 W HA 0.497 5.157 4.660 0.000 0.000 0.342 187 W C -0.081 175.990 176.519 -0.746 0.000 1.294 187 W CA -0.403 56.483 57.345 -0.765 0.000 1.246 187 W CB 0.359 28.970 29.460 -1.416 0.000 1.156 187 W HN 0.432 nan 8.180 nan 0.000 0.572 188 L N 3.363 124.532 121.223 -0.091 0.000 2.282 188 L HA 0.455 4.795 4.340 0.000 0.000 0.288 188 L C 0.524 177.429 176.870 0.059 0.000 1.033 188 L CA -0.796 54.008 54.840 -0.059 0.000 0.807 188 L CB 0.934 42.977 42.059 -0.027 0.000 1.209 188 L HN 0.523 nan 8.230 nan 0.000 0.423 189 A N 2.178 125.017 122.820 0.032 0.000 2.492 189 A HA 0.074 4.394 4.320 0.000 0.000 0.254 189 A C 0.874 178.472 177.584 0.024 0.000 1.091 189 A CA -0.308 51.734 52.037 0.010 0.000 0.768 189 A CB -0.021 18.776 19.000 -0.338 0.000 1.028 189 A HN 0.927 nan 8.150 nan 0.000 0.498 190 D N 2.496 122.950 120.400 0.091 0.000 2.263 190 D HA -0.192 4.448 4.640 0.000 0.000 0.193 190 D C -1.050 175.296 176.300 0.076 0.000 1.013 190 D CA 2.511 56.561 54.000 0.083 0.000 0.892 190 D CB -1.059 39.807 40.800 0.109 0.000 0.909 190 D HN 0.486 nan 8.370 nan 0.000 0.449 191 P HA -0.043 nan 4.420 nan 0.000 0.234 191 P C 0.366 177.708 177.300 0.070 0.000 1.162 191 P CA 0.842 64.022 63.100 0.132 0.000 0.759 191 P CB 0.119 31.971 31.700 0.253 0.000 0.813 192 L N -2.961 118.279 121.223 0.029 0.000 2.878 192 L HA 0.176 4.516 4.340 0.000 0.000 0.253 192 L C 1.392 178.255 176.870 -0.011 0.000 1.135 192 L CA 0.566 55.413 54.840 0.011 0.000 0.943 192 L CB -0.327 41.731 42.059 -0.002 0.000 1.307 192 L HN -0.097 nan 8.230 nan 0.000 0.545 193 I N -2.512 118.042 120.570 -0.027 0.000 4.139 193 I HA 0.504 4.674 4.170 0.000 0.000 0.335 193 I C 1.258 177.354 176.117 -0.035 0.000 1.327 193 I CA -0.928 60.342 61.300 -0.051 0.000 1.112 193 I CB -0.853 37.078 38.000 -0.114 0.000 1.058 193 I HN -0.067 nan 8.210 nan 0.000 0.396 194 A N 2.122 124.936 122.820 -0.009 0.000 2.617 194 A HA -0.131 4.189 4.320 0.000 0.000 0.232 194 A C 1.582 179.165 177.584 -0.002 0.000 1.027 194 A CA 0.736 52.777 52.037 0.005 0.000 0.806 194 A CB 0.091 19.108 19.000 0.028 0.000 0.908 194 A HN 0.506 nan 8.150 nan 0.000 0.484 195 E N 1.457 121.657 120.200 0.000 0.000 2.021 195 E HA -0.208 4.142 4.350 0.000 0.000 0.200 195 E C 0.253 176.854 176.600 0.002 0.000 1.015 195 E CA 1.953 58.352 56.400 -0.001 0.000 0.824 195 E CB -0.368 29.333 29.700 0.002 0.000 0.762 195 E HN 0.932 nan 8.360 nan 0.000 0.454 196 D N 0.797 121.201 120.400 0.006 0.000 2.631 196 D HA 0.228 4.868 4.640 0.000 0.000 0.227 196 D C -0.314 175.991 176.300 0.009 0.000 1.146 196 D CA 0.094 54.098 54.000 0.007 0.000 1.009 196 D CB -0.364 40.441 40.800 0.007 0.000 1.057 196 D HN -0.027 nan 8.370 nan 0.000 0.509 197 L N 1.347 122.575 121.223 0.007 0.000 2.287 197 L HA 0.373 4.713 4.340 0.000 0.000 0.287 197 L C -2.142 174.732 176.870 0.006 0.000 1.022 197 L CA -2.237 52.609 54.840 0.009 0.000 0.814 197 L CB 1.959 44.024 42.059 0.009 0.000 1.217 197 L HN -0.056 nan 8.230 nan 0.000 0.420 198 P HA -0.003 nan 4.420 nan 0.000 0.263 198 P C 0.409 177.712 177.300 0.005 0.000 1.345 198 P CA 0.191 63.295 63.100 0.006 0.000 1.119 198 P CB 0.290 31.994 31.700 0.007 0.000 1.363 199 D N 3.406 123.808 120.400 0.003 0.000 4.723 199 D HA -0.350 4.290 4.640 0.000 0.000 0.328 199 D C 1.335 177.636 176.300 0.002 0.000 1.704 199 D CA 2.948 56.949 54.000 0.002 0.000 1.182 199 D CB -0.806 39.995 40.800 0.002 0.000 0.596 199 D HN 0.506 nan 8.370 nan 0.000 1.041 200 G N -1.825 106.977 108.800 0.004 0.000 4.077 200 G HA2 0.054 4.014 3.960 0.000 0.000 0.199 200 G HA3 0.054 4.014 3.960 0.000 0.000 0.199 200 G C 0.215 175.118 174.900 0.004 0.000 1.302 200 G CA 0.273 45.376 45.100 0.004 0.000 0.918 200 G HN 0.780 nan 8.290 nan 0.000 0.369 201 L N 0.867 122.092 121.223 0.003 0.000 0.585 201 L HA -0.104 4.236 4.340 0.000 0.000 0.356 201 L C -1.157 175.715 176.870 0.003 0.000 0.973 201 L CA 0.085 54.927 54.840 0.003 0.000 1.223 201 L CB -1.265 40.796 42.059 0.004 0.000 0.012 201 L HN 0.501 nan 8.230 nan 0.000 0.091 202 P HA 0.118 nan 4.420 nan 0.000 0.317 202 P C -0.723 176.579 177.300 0.003 0.000 1.316 202 P CA 0.148 63.249 63.100 0.003 0.000 0.744 202 P CB 0.325 32.026 31.700 0.002 0.000 1.521 203 E N -1.509 118.693 120.200 0.003 0.000 3.935 203 E HA 0.445 4.795 4.350 0.000 0.000 0.226 203 E C -0.346 176.256 176.600 0.004 0.000 1.220 203 E CA -0.199 56.203 56.400 0.004 0.000 1.226 203 E CB 0.272 29.974 29.700 0.004 0.000 1.237 203 E HN 0.407 nan 8.360 nan 0.000 0.417 204 A N 0.874 123.696 122.820 0.003 0.000 2.600 204 A HA 0.255 4.575 4.320 0.000 0.000 0.252 204 A C 0.968 178.554 177.584 0.003 0.000 1.200 204 A CA -0.222 51.817 52.037 0.003 0.000 0.981 204 A CB 0.384 19.386 19.000 0.003 0.000 1.207 204 A HN 0.406 nan 8.150 nan 0.000 0.577 205 L N 0.051 121.276 121.223 0.004 0.000 2.685 205 L HA 0.161 4.501 4.340 0.000 0.000 0.233 205 L C 0.485 177.357 176.870 0.005 0.000 1.173 205 L CA -0.172 54.670 54.840 0.004 0.000 0.961 205 L CB -0.320 41.742 42.059 0.004 0.000 1.217 205 L HN 0.532 nan 8.230 nan 0.000 0.478 206 N N 0.262 118.965 118.700 0.005 0.000 3.057 206 N HA -0.277 4.463 4.740 0.000 0.000 0.194 206 N C -0.129 175.385 175.510 0.006 0.000 0.872 206 N CA 1.100 54.154 53.050 0.005 0.000 0.916 206 N CB -0.352 38.139 38.487 0.005 0.000 0.864 206 N HN 0.107 nan 8.380 nan 0.000 0.641 207 D N 0.477 120.881 120.400 0.007 0.000 2.401 207 D HA 0.157 4.797 4.640 0.000 0.000 0.254 207 D C 0.638 176.943 176.300 0.008 0.000 1.192 207 D CA 0.419 54.424 54.000 0.008 0.000 0.885 207 D CB 0.483 41.288 40.800 0.008 0.000 1.147 207 D HN 0.422 nan 8.370 nan 0.000 0.478 208 D N 0.249 120.655 120.400 0.009 0.000 2.680 208 D HA -0.086 4.554 4.640 0.000 0.000 0.295 208 D C 1.166 177.473 176.300 0.012 0.000 1.097 208 D CA 1.678 55.684 54.000 0.010 0.000 0.952 208 D CB 0.318 41.123 40.800 0.009 0.000 1.491 208 D HN 0.538 nan 8.370 nan 0.000 0.486 209 T N -1.697 112.865 114.554 0.013 0.000 8.413 209 T HA -0.339 4.011 4.350 0.000 0.000 0.334 209 T C 0.559 175.270 174.700 0.019 0.000 1.928 209 T CA 1.277 63.387 62.100 0.016 0.000 2.815 209 T CB -1.872 67.006 68.868 0.017 0.000 2.611 209 T HN 0.311 nan 8.240 nan 0.000 1.239 210 R N 2.178 122.688 120.500 0.016 0.000 2.694 210 R HA 0.382 4.722 4.340 0.000 0.000 0.268 210 R C -2.197 174.114 176.300 0.019 0.000 1.061 210 R CA -1.257 54.854 56.100 0.018 0.000 1.133 210 R CB 0.085 30.393 30.300 0.014 0.000 1.020 210 R HN 0.291 nan 8.270 nan 0.000 0.475 211 P HA -0.024 nan 4.420 nan 0.000 0.262 211 P C -0.824 176.489 177.300 0.021 0.000 1.199 211 P CA 0.437 63.553 63.100 0.026 0.000 0.763 211 P CB 0.435 32.153 31.700 0.031 0.000 0.790 212 R N 2.047 122.558 120.500 0.019 0.000 3.055 212 R HA 0.623 4.963 4.340 0.000 0.000 0.231 212 R C -0.441 175.867 176.300 0.012 0.000 1.443 212 R CA -1.148 54.960 56.100 0.014 0.000 1.063 212 R CB 1.165 31.472 30.300 0.011 0.000 1.514 212 R HN 0.129 nan 8.270 nan 0.000 0.510 213 K N 0.330 120.734 120.400 0.007 0.000 2.095 213 K HA 0.247 4.567 4.320 0.000 0.000 0.252 213 K C -0.761 175.839 176.600 0.001 0.000 0.977 213 K CA -0.859 55.429 56.287 0.002 0.000 0.900 213 K CB 0.942 33.441 32.500 -0.001 0.000 1.060 213 K HN 0.318 nan 8.250 nan 0.000 0.449 214 L N 3.912 125.133 121.223 -0.004 0.000 2.360 214 L HA 0.193 4.533 4.340 0.000 0.000 0.276 214 L C 0.240 177.106 176.870 -0.006 0.000 1.121 214 L CA 0.676 55.513 54.840 -0.004 0.000 0.845 214 L CB 0.371 42.424 42.059 -0.011 0.000 1.143 214 L HN 0.581 nan 8.230 nan 0.000 0.452 215 R N 5.215 125.713 120.500 -0.003 0.000 2.536 215 R HA 0.380 4.720 4.340 0.000 0.000 0.279 215 R C -2.130 174.167 176.300 -0.006 0.000 1.001 215 R CA -1.785 54.313 56.100 -0.004 0.000 1.027 215 R CB 0.856 31.156 30.300 -0.001 0.000 1.096 215 R HN 0.369 nan 8.270 nan 0.000 0.502 216 P HA 0.128 nan 4.420 nan 0.000 0.241 216 P C -0.160 177.137 177.300 -0.005 0.000 1.760 216 P CA 0.340 63.435 63.100 -0.009 0.000 1.081 216 P CB 0.402 32.096 31.700 -0.010 0.000 1.975 217 G N 1.476 110.275 108.800 -0.003 0.000 4.253 217 G HA2 -0.021 3.939 3.960 0.000 0.000 0.169 217 G HA3 -0.021 3.939 3.960 0.000 0.000 0.169 217 G C -0.538 174.364 174.900 0.003 0.000 1.295 217 G CA -0.453 44.647 45.100 0.000 0.000 1.021 217 G HN 0.352 nan 8.290 nan 0.000 0.381 218 D N 1.735 122.138 120.400 0.005 0.000 2.341 218 D HA 0.400 5.040 4.640 0.000 0.000 0.235 218 D C 0.139 176.446 176.300 0.011 0.000 1.265 218 D CA 0.343 54.348 54.000 0.009 0.000 0.888 218 D CB 0.310 41.117 40.800 0.011 0.000 1.192 218 D HN 0.189 nan 8.370 nan 0.000 0.462 219 S N -0.438 115.272 115.700 0.017 0.000 2.489 219 S HA 0.555 5.025 4.470 0.000 0.000 0.291 219 S C -0.415 174.202 174.600 0.027 0.000 1.151 219 S CA -0.868 57.344 58.200 0.021 0.000 1.082 219 S CB 0.642 63.856 63.200 0.024 0.000 1.019 219 S HN 0.228 nan 8.310 nan 0.000 0.492 220 L N 2.474 123.714 121.223 0.028 0.000 2.334 220 L HA 0.573 4.913 4.340 0.000 0.000 0.273 220 L C -0.519 176.388 176.870 0.063 0.000 1.013 220 L CA -0.671 54.192 54.840 0.039 0.000 0.816 220 L CB 1.114 43.182 42.059 0.015 0.000 1.278 220 L HN 0.566 nan 8.230 nan 0.000 0.431 221 L N 4.106 125.391 121.223 0.103 0.000 2.281 221 L HA 0.691 5.031 4.340 0.000 0.000 0.285 221 L C -0.289 176.722 176.870 0.236 0.000 1.074 221 L CA 0.014 54.951 54.840 0.161 0.000 0.817 221 L CB 0.933 43.102 42.059 0.184 0.000 1.168 221 L HN 0.495 nan 8.230 nan 0.000 0.434 222 V N 1.805 121.847 119.914 0.212 0.000 3.074 222 V HA 0.684 4.804 4.120 0.000 0.000 0.314 222 V C -1.167 175.116 176.094 0.316 0.000 1.117 222 V CA -0.728 61.681 62.300 0.183 0.000 1.014 222 V CB 2.103 33.948 31.823 0.036 0.000 1.057 222 V HN 0.760 nan 8.190 nan 0.000 0.438 223 D N 1.648 122.245 120.400 0.329 0.000 2.458 223 D HA 0.337 4.977 4.640 0.000 0.000 0.258 223 D C 1.384 177.813 176.300 0.215 0.000 1.134 223 D CA 0.427 54.633 54.000 0.343 0.000 0.915 223 D CB 1.178 42.290 40.800 0.521 0.000 1.028 223 D HN 0.940 nan 8.370 nan 0.000 0.508 224 T N 0.481 115.121 114.554 0.143 0.000 2.802 224 T HA -0.215 4.135 4.350 0.000 0.000 0.269 224 T C 1.655 176.427 174.700 0.119 0.000 1.062 224 T CA 0.817 62.972 62.100 0.092 0.000 1.133 224 T CB 0.039 68.953 68.868 0.077 0.000 0.852 224 T HN 0.092 nan 8.240 nan 0.000 0.485 225 K N 1.226 121.746 120.400 0.201 0.000 2.155 225 K HA 0.320 4.640 4.320 0.000 0.000 0.203 225 K C 2.468 179.296 176.600 0.380 0.000 1.052 225 K CA 1.197 57.654 56.287 0.282 0.000 0.948 225 K CB -0.698 31.990 32.500 0.312 0.000 0.728 225 K HN 0.566 nan 8.250 nan 0.000 0.448 226 A N -0.452 122.620 122.820 0.419 0.000 1.972 226 A HA 0.370 4.690 4.320 0.000 0.000 0.219 226 A C 1.196 178.834 177.584 0.091 0.000 1.467 226 A CA 1.324 53.556 52.037 0.325 0.000 0.631 226 A CB -0.170 19.215 19.000 0.642 0.000 1.143 226 A HN 0.290 nan 8.150 nan 0.000 0.502 227 G N -2.258 106.685 108.800 0.238 0.000 3.829 227 G HA2 0.255 4.215 3.960 0.000 0.000 0.226 227 G HA3 0.255 4.215 3.960 0.000 0.000 0.226 227 G C -0.859 173.969 174.900 -0.120 0.000 1.243 227 G CA -0.495 44.612 45.100 0.012 0.000 1.211 227 G HN 0.268 nan 8.290 nan 0.000 0.641 228 Y N 0.711 120.926 120.300 -0.142 0.000 2.409 228 Y HA 0.690 5.240 4.550 0.000 0.000 0.343 228 Y C 0.698 176.169 175.900 -0.714 0.000 0.973 228 Y CA -0.252 57.552 58.100 -0.493 0.000 1.064 228 Y CB 2.179 40.122 38.460 -0.863 0.000 1.207 228 Y HN 0.395 nan 8.280 nan 0.000 0.452 229 A N 1.923 124.450 122.820 -0.488 0.000 2.327 229 A HA 0.539 4.859 4.320 0.000 0.000 0.255 229 A C -0.607 176.608 177.584 -0.616 0.000 1.099 229 A CA 0.356 52.162 52.037 -0.386 0.000 0.801 229 A CB 0.230 19.112 19.000 -0.197 0.000 1.062 229 A HN 0.813 nan 8.150 nan 0.000 0.496 230 F N -1.394 118.537 119.950 -0.031 0.000 2.885 230 F HA 0.226 4.753 4.527 0.000 0.000 0.389 230 F C 0.375 176.128 175.800 -0.079 0.000 0.904 230 F CA 0.795 58.712 58.000 -0.138 0.000 1.047 230 F CB 0.439 39.387 39.000 -0.087 0.000 1.113 230 F HN 0.802 nan 8.300 nan 0.000 0.579 231 E N -0.487 119.806 120.200 0.156 0.000 2.389 231 E HA 0.341 4.691 4.350 0.000 0.000 0.281 231 E C -1.274 175.377 176.600 0.085 0.000 1.111 231 E CA -0.905 55.569 56.400 0.123 0.000 0.869 231 E CB 1.479 31.271 29.700 0.153 0.000 1.259 231 E HN -0.012 nan 8.360 nan 0.000 0.434 232 R N 0.715 121.255 120.500 0.068 0.000 2.574 232 R HA 0.597 4.937 4.340 0.000 0.000 0.266 232 R C -0.383 175.947 176.300 0.050 0.000 1.157 232 R CA -0.453 55.676 56.100 0.049 0.000 1.187 232 R CB 0.673 30.997 30.300 0.041 0.000 1.179 232 R HN 0.490 nan 8.270 nan 0.000 0.600 233 I N 2.340 122.933 120.570 0.039 0.000 2.715 233 I HA 0.163 4.333 4.170 0.000 0.000 0.288 233 I C -2.379 173.754 176.117 0.027 0.000 1.371 233 I CA -1.910 59.411 61.300 0.035 0.000 1.056 233 I CB 1.884 39.906 38.000 0.038 0.000 1.339 233 I HN 0.589 nan 8.210 nan 0.000 0.425 234 P HA 0.164 nan 4.420 nan 0.000 0.260 234 P C -0.746 176.565 177.300 0.019 0.000 1.207 234 P CA -0.052 63.059 63.100 0.020 0.000 0.780 234 P CB 0.942 32.653 31.700 0.019 0.000 0.789 235 L N 5.270 126.503 121.223 0.017 0.000 2.334 235 L HA 0.386 4.726 4.340 0.000 0.000 0.276 235 L C -0.040 176.838 176.870 0.013 0.000 1.014 235 L CA -0.760 54.089 54.840 0.015 0.000 0.815 235 L CB 2.244 44.313 42.059 0.016 0.000 1.268 235 L HN 0.239 nan 8.230 nan 0.000 0.428 236 V N 2.247 122.168 119.914 0.012 0.000 2.225 236 V HA 0.577 4.697 4.120 0.000 0.000 0.264 236 V C -1.850 174.249 176.094 0.009 0.000 1.067 236 V CA -0.940 61.366 62.300 0.010 0.000 0.903 236 V CB -0.550 31.279 31.823 0.009 0.000 1.136 236 V HN 0.799 nan 8.190 nan 0.000 0.456 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.106 63.100 0.009 0.000 0.800 237 P CB 0.000 31.706 31.700 0.010 0.000 0.726