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 1s9d_1_E DATA FIRST_RESID 57 DATA SEQUENCE KTLQRNRKMA MGRKKFNMDP KKGIQFLVEN ELLQNTPEEI ARFLYKGEGL DATA SEQUENCE NKTAIGDYLG EREELNLAVL HAFVDLHEFT DLNLVQALRQ FLWSFRLPGE DATA SEQUENCE AQKIDRMMEA FAQRYCLXNP GVFQSTDTCY VLSYSVIMLN TDLHNPNVRD DATA SEQUENCE KMGLERFVAM NRGINEGGDL PEELLRNLYD SIRNEPFKIP EDD 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 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.606 176.600 0.010 0.000 0.988 57 K CA 0.000 56.292 56.287 0.008 0.000 0.838 57 K CB 0.000 32.503 32.500 0.005 0.000 1.064 58 T N 2.200 116.760 114.554 0.011 0.000 2.852 58 T HA 0.141 4.490 4.350 -0.002 0.000 0.256 58 T C 1.925 176.635 174.700 0.018 0.000 1.038 58 T CA 0.785 62.893 62.100 0.014 0.000 1.141 58 T CB 0.082 68.957 68.868 0.012 0.000 0.869 58 T HN 0.019 nan 8.240 nan 0.000 0.439 59 L N 1.091 122.324 121.223 0.017 0.000 2.083 59 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 59 L C 2.856 179.741 176.870 0.024 0.000 1.083 59 L CA 1.342 56.193 54.840 0.019 0.000 0.752 59 L CB -0.520 41.549 42.059 0.016 0.000 0.899 59 L HN 0.332 nan 8.230 nan 0.000 0.433 60 Q N 0.389 120.203 119.800 0.023 0.000 2.046 60 Q HA -0.244 4.095 4.340 -0.002 0.000 0.200 60 Q C 2.410 178.432 176.000 0.036 0.000 0.975 60 Q CA 1.497 57.317 55.803 0.028 0.000 0.836 60 Q CB 0.017 28.767 28.738 0.021 0.000 0.896 60 Q HN 0.319 nan 8.270 nan 0.000 0.428 61 R N 0.023 120.541 120.500 0.029 0.000 2.075 61 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 61 R C 1.683 178.011 176.300 0.047 0.000 1.126 61 R CA 1.803 57.921 56.100 0.031 0.000 0.963 61 R CB -0.167 30.144 30.300 0.019 0.000 0.858 61 R HN 0.443 nan 8.270 nan 0.000 0.435 62 N N -0.182 118.543 118.700 0.043 0.000 2.166 62 N HA -0.151 4.587 4.740 -0.002 0.000 0.186 62 N C 1.833 177.377 175.510 0.057 0.000 1.019 62 N CA 1.038 54.116 53.050 0.047 0.000 0.856 62 N CB -0.030 38.478 38.487 0.035 0.000 0.993 62 N HN 0.211 nan 8.380 nan 0.000 0.426 63 R N 1.147 121.680 120.500 0.055 0.000 2.075 63 R HA 0.006 4.345 4.340 -0.002 0.000 0.232 63 R C 1.975 178.333 176.300 0.097 0.000 1.126 63 R CA 0.999 57.136 56.100 0.060 0.000 0.963 63 R CB 0.002 30.332 30.300 0.050 0.000 0.858 63 R HN 0.185 nan 8.270 nan 0.000 0.435 64 K N -0.060 120.417 120.400 0.128 0.000 2.097 64 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 64 K C 2.016 178.776 176.600 0.267 0.000 1.049 64 K CA 1.276 57.705 56.287 0.237 0.000 0.933 64 K CB -0.075 32.528 32.500 0.172 0.000 0.717 64 K HN 0.011 nan 8.250 nan 0.000 0.442 65 M N 1.004 120.700 119.600 0.160 0.000 2.086 65 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 65 M C 2.003 178.391 176.300 0.147 0.000 1.067 65 M CA 1.702 57.095 55.300 0.155 0.000 1.116 65 M CB -0.448 32.221 32.600 0.115 0.000 1.348 65 M HN 0.118 nan 8.290 nan 0.000 0.407 66 A N -0.385 122.495 122.820 0.100 0.000 1.908 66 A HA -0.211 4.107 4.320 -0.002 0.000 0.218 66 A C 2.322 179.928 177.584 0.036 0.000 1.181 66 A CA 2.108 54.183 52.037 0.063 0.000 0.627 66 A CB -0.792 18.232 19.000 0.040 0.000 0.818 66 A HN 0.627 nan 8.150 nan 0.000 0.445 67 M N -0.782 118.828 119.600 0.016 0.000 2.175 67 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 67 M C 2.218 178.393 176.300 -0.207 0.000 1.063 67 M CA 1.352 56.576 55.300 -0.127 0.000 1.119 67 M CB -0.399 32.078 32.600 -0.204 0.000 1.377 67 M HN 0.538 nan 8.290 nan 0.000 0.415 68 G N 0.023 108.828 108.800 0.009 0.000 2.418 68 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 68 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 68 G C 1.563 176.556 174.900 0.155 0.000 1.158 68 G CA 0.569 45.759 45.100 0.150 0.000 0.771 68 G HN 0.401 nan 8.290 nan 0.000 0.545 69 R N 0.110 120.711 120.500 0.169 0.000 2.075 69 R HA 0.018 4.356 4.340 -0.002 0.000 0.232 69 R C 2.623 179.009 176.300 0.143 0.000 1.126 69 R CA 1.031 57.244 56.100 0.187 0.000 0.963 69 R CB -0.167 30.205 30.300 0.120 0.000 0.858 69 R HN 0.147 nan 8.270 nan 0.000 0.435 70 K N 1.176 121.607 120.400 0.051 0.000 2.026 70 K HA -0.138 4.180 4.320 -0.002 0.000 0.208 70 K C 1.929 178.531 176.600 0.004 0.000 1.048 70 K CA 1.401 57.696 56.287 0.012 0.000 0.929 70 K CB -0.134 32.343 32.500 -0.038 0.000 0.713 70 K HN 0.193 nan 8.250 nan 0.000 0.439 71 K N -0.227 120.150 120.400 -0.039 0.000 2.147 71 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 71 K C 2.073 178.690 176.600 0.029 0.000 1.049 71 K CA 0.963 57.218 56.287 -0.053 0.000 0.936 71 K CB -0.230 32.175 32.500 -0.158 0.000 0.722 71 K HN 0.045 nan 8.250 nan 0.000 0.446 72 F N 2.674 122.611 119.950 -0.022 0.000 2.134 72 F HA -0.185 4.340 4.527 -0.002 0.000 0.299 72 F C 1.718 177.507 175.800 -0.018 0.000 1.097 72 F CA 1.393 59.387 58.000 -0.010 0.000 1.264 72 F CB -0.104 38.921 39.000 0.041 0.000 1.001 72 F HN 0.018 nan 8.300 nan 0.000 0.479 73 N N -0.096 118.684 118.700 0.133 0.000 2.289 73 N HA -0.149 4.590 4.740 -0.002 0.000 0.184 73 N C 1.776 177.236 175.510 -0.083 0.000 1.016 73 N CA 1.312 54.381 53.050 0.031 0.000 0.872 73 N CB -0.259 38.275 38.487 0.077 0.000 0.973 73 N HN 0.310 nan 8.380 nan 0.000 0.433 74 M N -0.314 119.239 119.600 -0.078 0.000 2.160 74 M HA 0.039 4.518 4.480 -0.002 0.000 0.264 74 M C 0.127 176.359 176.300 -0.114 0.000 1.073 74 M CA 1.004 56.256 55.300 -0.081 0.000 1.142 74 M CB -0.380 32.184 32.600 -0.060 0.000 1.358 74 M HN -0.052 nan 8.290 nan 0.000 0.422 75 D N -0.653 119.656 120.400 -0.152 0.000 2.323 75 D HA 0.219 4.858 4.640 -0.002 0.000 0.242 75 D C -2.303 173.839 176.300 -0.263 0.000 1.347 75 D CA -1.530 52.373 54.000 -0.161 0.000 0.988 75 D CB 1.844 42.597 40.800 -0.079 0.000 1.314 75 D HN -0.170 nan 8.370 nan 0.000 0.564 76 P HA -0.250 nan 4.420 nan 0.000 0.218 76 P C 1.436 178.590 177.300 -0.243 0.000 1.165 76 P CA 1.673 64.254 63.100 -0.867 0.000 0.922 76 P CB 0.329 31.594 31.700 -0.725 0.000 0.794 77 K N -0.076 120.327 120.400 0.006 0.000 2.034 77 K HA -0.262 4.056 4.320 -0.002 0.000 0.214 77 K C 2.081 178.728 176.600 0.078 0.000 1.051 77 K CA 2.227 58.590 56.287 0.127 0.000 0.931 77 K CB -0.340 32.223 32.500 0.105 0.000 0.715 77 K HN -0.061 nan 8.250 nan 0.000 0.446 78 K N -0.758 119.664 120.400 0.036 0.000 2.057 78 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 78 K C 2.086 178.742 176.600 0.093 0.000 1.050 78 K CA 1.405 57.723 56.287 0.052 0.000 0.935 78 K CB -0.286 32.225 32.500 0.018 0.000 0.715 78 K HN 0.411 nan 8.250 nan 0.000 0.439 79 G N 1.030 109.881 108.800 0.084 0.000 2.402 79 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 79 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 79 G C 1.345 176.363 174.900 0.195 0.000 1.162 79 G CA 0.496 45.700 45.100 0.172 0.000 0.777 79 G HN 0.079 nan 8.290 nan 0.000 0.539 80 I N 0.733 121.397 120.570 0.156 0.000 2.226 80 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 80 I C 2.686 178.826 176.117 0.039 0.000 1.100 80 I CA 1.159 62.487 61.300 0.048 0.000 1.374 80 I CB -1.237 36.787 38.000 0.039 0.000 1.057 80 I HN 0.267 nan 8.210 nan 0.000 0.413 81 Q N -0.077 119.772 119.800 0.081 0.000 2.135 81 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 81 Q C 2.232 178.272 176.000 0.067 0.000 0.981 81 Q CA 1.836 57.679 55.803 0.066 0.000 0.856 81 Q CB -0.233 28.553 28.738 0.080 0.000 0.902 81 Q HN 0.455 nan 8.270 nan 0.000 0.425 82 F N -0.233 119.707 119.950 -0.017 0.000 2.163 82 F HA -0.088 4.438 4.527 -0.003 0.000 0.297 82 F C 1.469 177.241 175.800 -0.047 0.000 1.094 82 F CA 0.961 58.949 58.000 -0.021 0.000 1.290 82 F CB 0.033 39.029 39.000 -0.006 0.000 1.017 82 F HN 0.015 nan 8.300 nan 0.000 0.483 83 L N -0.048 121.178 121.223 0.005 0.000 2.027 83 L HA -0.181 4.158 4.340 -0.002 0.000 0.206 83 L C 2.615 179.364 176.870 -0.202 0.000 1.074 83 L CA 1.407 56.162 54.840 -0.141 0.000 0.745 83 L CB -0.920 41.002 42.059 -0.229 0.000 0.898 83 L HN 0.231 nan 8.230 nan 0.000 0.433 84 V N -2.904 116.921 119.914 -0.147 0.000 2.358 84 V HA -0.213 3.905 4.120 -0.002 0.000 0.246 84 V C 1.998 178.015 176.094 -0.130 0.000 1.047 84 V CA 1.609 63.838 62.300 -0.118 0.000 1.035 84 V CB -0.814 30.969 31.823 -0.066 0.000 0.658 84 V HN 0.429 nan 8.190 nan 0.000 0.452 85 E N 0.866 120.976 120.200 -0.150 0.000 2.204 85 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 85 E C 1.580 178.051 176.600 -0.214 0.000 0.989 85 E CA 1.189 57.496 56.400 -0.155 0.000 0.824 85 E CB -0.198 29.419 29.700 -0.139 0.000 0.756 85 E HN 0.656 nan 8.360 nan 0.000 0.477 86 N N 0.632 119.137 118.700 -0.325 0.000 2.270 86 N HA -0.007 4.732 4.740 -0.002 0.000 0.198 86 N C -0.625 174.761 175.510 -0.207 0.000 1.117 86 N CA 0.247 53.095 53.050 -0.336 0.000 0.845 86 N CB 0.654 38.777 38.487 -0.607 0.000 0.980 86 N HN 0.138 nan 8.380 nan 0.000 0.486 87 E N -0.201 119.901 120.200 -0.162 0.000 2.694 87 E HA -0.182 4.167 4.350 -0.002 0.000 0.272 87 E C 0.008 176.551 176.600 -0.095 0.000 1.040 87 E CA 0.218 56.553 56.400 -0.107 0.000 0.809 87 E CB -1.635 28.015 29.700 -0.082 0.000 1.389 87 E HN 0.339 nan 8.360 nan 0.000 0.413 88 L N -0.364 120.787 121.223 -0.119 0.000 2.693 88 L HA 0.327 4.665 4.340 -0.002 0.000 0.235 88 L C 0.063 176.860 176.870 -0.121 0.000 1.127 88 L CA -0.019 54.764 54.840 -0.095 0.000 0.914 88 L CB 0.579 42.586 42.059 -0.086 0.000 1.193 88 L HN 0.098 nan 8.230 nan 0.000 0.502 89 L N -0.240 120.899 121.223 -0.140 0.000 2.565 89 L HA 0.347 4.686 4.340 -0.002 0.000 0.261 89 L C -0.833 175.978 176.870 -0.098 0.000 0.932 89 L CA -0.292 54.454 54.840 -0.156 0.000 0.878 89 L CB 1.788 43.655 42.059 -0.320 0.000 1.333 89 L HN -0.043 nan 8.230 nan 0.000 0.409 90 Q N 2.360 122.128 119.800 -0.054 0.000 2.313 90 Q HA 0.147 4.486 4.340 -0.002 0.000 0.266 90 Q C -0.125 175.862 176.000 -0.020 0.000 0.989 90 Q CA 0.031 55.817 55.803 -0.029 0.000 0.890 90 Q CB 0.738 29.472 28.738 -0.006 0.000 1.200 90 Q HN 0.637 nan 8.270 nan 0.000 0.396 91 N N 2.624 121.316 118.700 -0.013 0.000 3.111 91 N HA 0.015 4.753 4.740 -0.002 0.000 0.302 91 N C -1.395 174.132 175.510 0.028 0.000 1.317 91 N CA 0.024 53.078 53.050 0.007 0.000 1.151 91 N CB -0.043 38.446 38.487 0.004 0.000 1.456 91 N HN 0.514 nan 8.380 nan 0.000 0.547 92 T N -2.711 111.866 114.554 0.038 0.000 2.885 92 T HA 0.434 4.783 4.350 -0.002 0.000 0.285 92 T C -1.855 172.893 174.700 0.079 0.000 1.019 92 T CA -1.966 60.164 62.100 0.050 0.000 1.010 92 T CB 2.113 71.005 68.868 0.039 0.000 1.022 92 T HN -0.173 nan 8.240 nan 0.000 0.466 93 P HA -0.146 nan 4.420 nan 0.000 0.217 93 P C 1.077 178.455 177.300 0.130 0.000 1.151 93 P CA 1.254 64.425 63.100 0.119 0.000 0.849 93 P CB 0.169 31.928 31.700 0.099 0.000 0.787 94 E N -0.584 119.675 120.200 0.097 0.000 2.072 94 E HA -0.147 4.201 4.350 -0.002 0.000 0.191 94 E C 2.077 178.738 176.600 0.102 0.000 0.985 94 E CA 0.991 57.445 56.400 0.091 0.000 0.801 94 E CB -0.659 29.076 29.700 0.058 0.000 0.750 94 E HN 0.281 nan 8.360 nan 0.000 0.452 95 E N 0.066 120.321 120.200 0.091 0.000 2.158 95 E HA -0.045 4.303 4.350 -0.002 0.000 0.191 95 E C 2.193 178.876 176.600 0.138 0.000 0.982 95 E CA 0.466 56.922 56.400 0.094 0.000 0.823 95 E CB -0.044 29.689 29.700 0.055 0.000 0.766 95 E HN 0.327 nan 8.360 nan 0.000 0.468 96 I N 1.160 121.816 120.570 0.144 0.000 2.252 96 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 96 I C 2.472 178.758 176.117 0.281 0.000 1.102 96 I CA 1.123 62.536 61.300 0.189 0.000 1.385 96 I CB -0.276 37.843 38.000 0.198 0.000 1.064 96 I HN -0.011 nan 8.210 nan 0.000 0.414 97 A N 0.768 123.755 122.820 0.278 0.000 1.902 97 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 97 A C 2.366 180.154 177.584 0.339 0.000 1.181 97 A CA 1.455 53.716 52.037 0.373 0.000 0.623 97 A CB -0.570 18.632 19.000 0.337 0.000 0.818 97 A HN 0.306 nan 8.150 nan 0.000 0.443 98 R N -1.974 118.659 120.500 0.221 0.000 2.120 98 R HA -0.117 4.222 4.340 -0.002 0.000 0.234 98 R C 1.921 178.347 176.300 0.209 0.000 1.123 98 R CA 1.523 57.731 56.100 0.179 0.000 0.975 98 R CB -0.440 29.935 30.300 0.124 0.000 0.866 98 R HN 0.634 nan 8.270 nan 0.000 0.446 99 F N 1.243 121.238 119.950 0.074 0.000 2.146 99 F HA -0.081 4.444 4.527 -0.002 0.000 0.298 99 F C 1.718 177.512 175.800 -0.011 0.000 1.096 99 F CA 1.286 59.290 58.000 0.007 0.000 1.275 99 F CB -0.100 38.872 39.000 -0.046 0.000 1.008 99 F HN -0.132 nan 8.300 nan 0.000 0.480 100 L N -0.869 120.359 121.223 0.008 0.000 2.093 100 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 100 L C 0.593 177.547 176.870 0.140 0.000 1.085 100 L CA 0.528 55.343 54.840 -0.040 0.000 0.755 100 L CB -1.029 41.133 42.059 0.171 0.000 0.904 100 L HN 0.099 nan 8.230 nan 0.000 0.435 101 Y N 2.619 123.001 120.300 0.137 0.000 2.650 101 Y HA -0.011 4.538 4.550 -0.002 0.000 0.342 101 Y C 0.857 176.725 175.900 -0.054 0.000 1.110 101 Y CA -0.515 57.599 58.100 0.023 0.000 1.438 101 Y CB -0.370 37.977 38.460 -0.189 0.000 1.181 101 Y HN 0.052 nan 8.280 nan 0.000 0.526 102 K N 2.872 123.001 120.400 -0.451 0.000 3.088 102 K HA -0.194 4.125 4.320 -0.002 0.000 0.273 102 K C 0.413 176.866 176.600 -0.246 0.000 1.111 102 K CA 0.645 56.702 56.287 -0.384 0.000 0.803 102 K CB -1.679 30.514 32.500 -0.512 0.000 1.226 102 K HN 0.927 nan 8.250 nan 0.000 0.485 103 G N 2.176 110.820 108.800 -0.260 0.000 2.361 103 G HA2 0.222 4.180 3.960 -0.002 0.000 0.260 103 G HA3 0.222 4.180 3.960 -0.002 0.000 0.260 103 G C 0.127 174.867 174.900 -0.267 0.000 1.261 103 G CA -0.417 44.471 45.100 -0.354 0.000 0.897 103 G HN 0.388 nan 8.290 nan 0.000 0.499 104 E N 1.417 121.494 120.200 -0.206 0.000 2.413 104 E HA 0.359 4.708 4.350 -0.002 0.000 0.263 104 E C 1.191 177.712 176.600 -0.132 0.000 1.015 104 E CA -0.057 56.263 56.400 -0.132 0.000 0.916 104 E CB 0.523 30.172 29.700 -0.084 0.000 0.947 104 E HN 1.011 nan 8.360 nan 0.000 0.440 105 G N 2.470 111.219 108.800 -0.086 0.000 2.155 105 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.257 105 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.257 105 G C -0.039 174.832 174.900 -0.048 0.000 0.983 105 G CA 0.340 45.408 45.100 -0.054 0.000 0.676 105 G HN 0.431 nan 8.290 nan 0.000 0.528 106 L N 0.687 121.854 121.223 -0.092 0.000 2.307 106 L HA 0.382 4.721 4.340 -0.002 0.000 0.284 106 L C 0.495 177.367 176.870 0.003 0.000 1.023 106 L CA -1.027 53.782 54.840 -0.053 0.000 0.810 106 L CB 1.454 43.379 42.059 -0.224 0.000 1.231 106 L HN 0.186 nan 8.230 nan 0.000 0.423 107 N N 3.123 121.874 118.700 0.085 0.000 2.452 107 N HA 0.007 4.746 4.740 -0.002 0.000 0.266 107 N C 0.651 176.195 175.510 0.057 0.000 1.175 107 N CA 0.142 53.220 53.050 0.045 0.000 0.945 107 N CB 1.099 39.615 38.487 0.048 0.000 1.063 107 N HN 0.601 nan 8.380 nan 0.000 0.472 108 K N 1.786 122.176 120.400 -0.016 0.000 2.211 108 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 108 K C 1.416 178.035 176.600 0.031 0.000 1.047 108 K CA 1.428 57.707 56.287 -0.013 0.000 0.935 108 K CB 0.198 32.616 32.500 -0.137 0.000 0.728 108 K HN 0.558 nan 8.250 nan 0.000 0.452 109 T N 0.647 115.204 114.554 0.006 0.000 2.857 109 T HA -0.084 4.264 4.350 -0.002 0.000 0.266 109 T C 1.924 176.646 174.700 0.037 0.000 1.048 109 T CA 1.152 63.260 62.100 0.013 0.000 1.139 109 T CB -0.131 68.728 68.868 -0.016 0.000 0.874 109 T HN 0.302 nan 8.240 nan 0.000 0.455 110 A N 1.362 124.206 122.820 0.040 0.000 1.902 110 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 110 A C 2.260 179.918 177.584 0.124 0.000 1.181 110 A CA 1.210 53.248 52.037 0.002 0.000 0.623 110 A CB -0.802 18.164 19.000 -0.057 0.000 0.818 110 A HN 0.511 nan 8.150 nan 0.000 0.443 111 I N -0.333 120.401 120.570 0.274 0.000 2.163 111 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 111 I C 2.720 178.908 176.117 0.118 0.000 1.085 111 I CA 1.289 62.754 61.300 0.275 0.000 1.347 111 I CB -0.706 37.389 38.000 0.160 0.000 1.044 111 I HN 0.408 nan 8.210 nan 0.000 0.408 112 G N 0.210 109.096 108.800 0.144 0.000 2.422 112 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 112 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 112 G C 1.245 176.180 174.900 0.059 0.000 1.146 112 G CA 0.902 46.098 45.100 0.159 0.000 0.769 112 G HN 0.288 nan 8.290 nan 0.000 0.547 113 D N -0.724 119.711 120.400 0.059 0.000 2.117 113 D HA -0.098 4.541 4.640 -0.002 0.000 0.198 113 D C 1.919 178.236 176.300 0.029 0.000 0.982 113 D CA 0.646 54.661 54.000 0.026 0.000 0.828 113 D CB -0.314 40.486 40.800 0.001 0.000 0.967 113 D HN 0.365 nan 8.370 nan 0.000 0.464 114 Y N 1.260 121.519 120.300 -0.068 0.000 2.200 114 Y HA -0.083 4.465 4.550 -0.003 0.000 0.290 114 Y C 2.095 177.960 175.900 -0.060 0.000 1.137 114 Y CA 1.226 59.298 58.100 -0.048 0.000 1.163 114 Y CB -0.325 38.162 38.460 0.045 0.000 0.988 114 Y HN -0.093 nan 8.280 nan 0.000 0.518 115 L N -0.837 120.325 121.223 -0.101 0.000 2.275 115 L HA -0.080 4.259 4.340 -0.002 0.000 0.215 115 L C 2.293 179.043 176.870 -0.200 0.000 1.119 115 L CA 1.065 55.752 54.840 -0.254 0.000 0.790 115 L CB -0.774 41.002 42.059 -0.471 0.000 0.919 115 L HN 0.374 nan 8.230 nan 0.000 0.443 116 G N -1.107 107.615 108.800 -0.130 0.000 3.042 116 G HA2 0.007 3.966 3.960 -0.002 0.000 0.212 116 G HA3 0.007 3.966 3.960 -0.002 0.000 0.212 116 G C 0.532 175.391 174.900 -0.069 0.000 1.166 116 G CA -0.260 44.799 45.100 -0.068 0.000 0.767 116 G HN 0.133 nan 8.290 nan 0.000 0.546 117 E N 0.318 120.446 120.200 -0.120 0.000 2.390 117 E HA 0.192 4.540 4.350 -0.002 0.000 0.261 117 E C 0.763 177.313 176.600 -0.084 0.000 1.076 117 E CA -0.327 56.011 56.400 -0.103 0.000 0.905 117 E CB 0.988 30.600 29.700 -0.147 0.000 0.984 117 E HN 0.190 nan 8.360 nan 0.000 0.427 118 R N 0.976 121.446 120.500 -0.051 0.000 2.240 118 R HA -0.008 4.331 4.340 -0.002 0.000 0.203 118 R C 0.009 176.289 176.300 -0.033 0.000 1.011 118 R CA 0.175 56.258 56.100 -0.030 0.000 1.007 118 R CB 0.070 30.362 30.300 -0.015 0.000 0.911 118 R HN 0.422 nan 8.270 nan 0.000 0.468 119 E N 1.369 121.540 120.200 -0.048 0.000 2.467 119 E HA -0.098 4.251 4.350 -0.002 0.000 0.264 119 E C 0.946 177.523 176.600 -0.039 0.000 1.020 119 E CA 0.251 56.626 56.400 -0.041 0.000 0.945 119 E CB 0.422 30.093 29.700 -0.050 0.000 0.942 119 E HN -0.032 nan 8.360 nan 0.000 0.449 120 E N 1.609 121.796 120.200 -0.022 0.000 2.110 120 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 120 E C 1.688 178.281 176.600 -0.011 0.000 0.988 120 E CA 0.465 56.857 56.400 -0.013 0.000 0.804 120 E CB -0.084 29.610 29.700 -0.010 0.000 0.745 120 E HN 0.403 nan 8.360 nan 0.000 0.458 121 L N 2.223 123.437 121.223 -0.015 0.000 1.989 121 L HA -0.184 4.154 4.340 -0.002 0.000 0.211 121 L C 1.530 178.382 176.870 -0.030 0.000 1.071 121 L CA 1.850 56.689 54.840 -0.001 0.000 0.749 121 L CB -0.988 41.080 42.059 0.015 0.000 0.890 121 L HN 0.103 nan 8.230 nan 0.000 0.431 122 N N -0.550 118.082 118.700 -0.114 0.000 2.188 122 N HA -0.165 4.574 4.740 -0.002 0.000 0.184 122 N C 1.869 177.324 175.510 -0.092 0.000 1.018 122 N CA 1.548 54.459 53.050 -0.231 0.000 0.858 122 N CB -0.137 38.129 38.487 -0.369 0.000 0.989 122 N HN 0.413 nan 8.380 nan 0.000 0.426 123 L N 0.899 122.113 121.223 -0.015 0.000 2.141 123 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 123 L C 2.639 179.635 176.870 0.210 0.000 1.094 123 L CA 0.677 55.575 54.840 0.096 0.000 0.763 123 L CB -0.517 41.599 42.059 0.094 0.000 0.908 123 L HN 0.119 nan 8.230 nan 0.000 0.437 124 A N -0.066 122.818 122.820 0.107 0.000 1.930 124 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 124 A C 2.351 180.027 177.584 0.154 0.000 1.175 124 A CA 1.455 53.559 52.037 0.113 0.000 0.627 124 A CB -0.693 18.341 19.000 0.057 0.000 0.815 124 A HN 0.175 nan 8.150 nan 0.000 0.443 125 V N -0.067 119.923 119.914 0.126 0.000 2.343 125 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 125 V C 2.505 178.711 176.094 0.188 0.000 1.051 125 V CA 1.934 64.335 62.300 0.168 0.000 1.036 125 V CB -0.832 31.099 31.823 0.180 0.000 0.654 125 V HN 0.628 nan 8.190 nan 0.000 0.451 126 L N -0.256 121.036 121.223 0.115 0.000 2.017 126 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 126 L C 2.483 179.437 176.870 0.139 0.000 1.073 126 L CA 2.084 56.969 54.840 0.074 0.000 0.745 126 L CB -1.057 40.982 42.059 -0.034 0.000 0.894 126 L HN 0.393 nan 8.230 nan 0.000 0.432 127 H N -0.467 118.684 119.070 0.135 0.000 2.353 127 H HA -0.031 4.524 4.556 -0.003 0.000 0.300 127 H C 2.077 177.489 175.328 0.140 0.000 1.090 127 H CA 1.423 57.545 56.048 0.125 0.000 1.327 127 H CB -0.139 29.664 29.762 0.069 0.000 1.383 127 H HN 0.552 nan 8.280 nan 0.000 0.508 128 A N 0.680 123.652 122.820 0.253 0.000 2.015 128 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 128 A C 2.211 179.913 177.584 0.197 0.000 1.163 128 A CA 0.781 52.926 52.037 0.181 0.000 0.646 128 A CB -0.804 18.289 19.000 0.155 0.000 0.806 128 A HN 0.357 nan 8.150 nan 0.000 0.448 129 F N 0.339 120.365 119.950 0.127 0.000 2.163 129 F HA -0.096 4.430 4.527 -0.002 0.000 0.297 129 F C 2.173 178.146 175.800 0.288 0.000 1.094 129 F CA 1.722 59.827 58.000 0.175 0.000 1.290 129 F CB -0.091 39.027 39.000 0.196 0.000 1.017 129 F HN 0.018 nan 8.300 nan 0.000 0.483 130 V N 0.453 120.636 119.914 0.449 0.000 2.392 130 V HA -0.321 3.798 4.120 -0.002 0.000 0.249 130 V C 1.808 177.984 176.094 0.138 0.000 1.059 130 V CA 2.226 64.720 62.300 0.323 0.000 1.051 130 V CB -0.728 31.182 31.823 0.144 0.000 0.658 130 V HN 0.284 nan 8.190 nan 0.000 0.455 131 D N -0.167 120.271 120.400 0.064 0.000 2.309 131 D HA -0.074 4.565 4.640 -0.002 0.000 0.212 131 D C 1.892 178.095 176.300 -0.163 0.000 0.968 131 D CA 0.861 54.840 54.000 -0.034 0.000 0.882 131 D CB -0.119 40.680 40.800 -0.002 0.000 0.918 131 D HN 0.378 nan 8.370 nan 0.000 0.503 132 L N -0.452 120.598 121.223 -0.288 0.000 2.478 132 L HA -0.012 4.327 4.340 -0.002 0.000 0.223 132 L C 0.411 176.853 176.870 -0.715 0.000 1.140 132 L CA 0.326 54.802 54.840 -0.606 0.000 0.842 132 L CB -0.134 41.289 42.059 -1.060 0.000 0.953 132 L HN -0.008 nan 8.230 nan 0.000 0.452 133 H N -0.176 118.566 119.070 -0.546 0.000 2.505 133 H HA 0.257 4.811 4.556 -0.003 0.000 0.351 133 H C -0.123 174.796 175.328 -0.681 0.000 1.151 133 H CA -0.264 55.433 56.048 -0.585 0.000 1.339 133 H CB 0.813 30.129 29.762 -0.744 0.000 1.483 133 H HN -0.128 nan 8.280 nan 0.000 0.558 134 E N 2.486 122.431 120.200 -0.425 0.000 2.141 134 E HA 0.114 4.462 4.350 -0.002 0.000 0.259 134 E C -0.546 175.960 176.600 -0.156 0.000 0.883 134 E CA -0.232 56.002 56.400 -0.276 0.000 0.744 134 E CB 0.618 30.256 29.700 -0.104 0.000 1.150 134 E HN 0.545 nan 8.360 nan 0.000 0.420 135 F N -0.028 119.949 119.950 0.045 0.000 2.661 135 F HA 0.106 4.630 4.527 -0.005 0.000 0.306 135 F C 1.008 176.775 175.800 -0.054 0.000 1.094 135 F CA -0.363 57.666 58.000 0.048 0.000 1.254 135 F CB 0.216 39.234 39.000 0.030 0.000 1.040 135 F HN -0.012 nan 8.300 nan 0.000 0.562 136 T N 1.677 116.274 114.554 0.072 0.000 2.940 136 T HA 0.019 4.368 4.350 -0.002 0.000 0.309 136 T C 0.475 175.196 174.700 0.036 0.000 1.056 136 T CA 0.356 62.454 62.100 -0.003 0.000 1.137 136 T CB 0.350 69.209 68.868 -0.016 0.000 0.976 136 T HN 0.290 nan 8.240 nan 0.000 0.547 137 D N -0.290 120.116 120.400 0.010 0.000 3.046 137 D HA -0.154 4.485 4.640 -0.002 0.000 0.210 137 D C -0.137 176.219 176.300 0.092 0.000 1.124 137 D CA 0.730 54.753 54.000 0.039 0.000 0.986 137 D CB -1.228 39.594 40.800 0.036 0.000 1.118 137 D HN 0.432 nan 8.370 nan 0.000 0.416 138 L N 0.910 122.221 121.223 0.147 0.000 2.334 138 L HA 0.334 4.673 4.340 -0.002 0.000 0.275 138 L C 1.100 178.159 176.870 0.315 0.000 1.036 138 L CA -0.950 54.029 54.840 0.231 0.000 0.807 138 L CB 1.078 43.329 42.059 0.320 0.000 1.231 138 L HN -0.027 nan 8.230 nan 0.000 0.438 139 N N 1.245 120.104 118.700 0.265 0.000 2.347 139 N HA 0.073 4.812 4.740 -0.002 0.000 0.253 139 N C 0.512 176.192 175.510 0.283 0.000 1.274 139 N CA -0.527 52.687 53.050 0.273 0.000 0.941 139 N CB 0.556 39.143 38.487 0.166 0.000 1.200 139 N HN 0.481 nan 8.380 nan 0.000 0.514 140 L N 0.212 121.520 121.223 0.142 0.000 2.046 140 L HA -0.019 4.319 4.340 -0.002 0.000 0.208 140 L C 1.938 178.870 176.870 0.103 0.000 1.077 140 L CA 1.264 56.083 54.840 -0.036 0.000 0.747 140 L CB -0.460 41.579 42.059 -0.034 0.000 0.896 140 L HN 0.591 nan 8.230 nan 0.000 0.432 141 V N -0.813 119.177 119.914 0.126 0.000 2.307 141 V HA -0.314 3.805 4.120 -0.002 0.000 0.245 141 V C 2.478 178.682 176.094 0.184 0.000 1.045 141 V CA 1.784 64.170 62.300 0.143 0.000 1.024 141 V CB -0.547 31.311 31.823 0.060 0.000 0.651 141 V HN 0.528 nan 8.190 nan 0.000 0.449 142 Q N -0.058 119.846 119.800 0.173 0.000 2.112 142 Q HA -0.238 4.100 4.340 -0.002 0.000 0.206 142 Q C 2.387 178.545 176.000 0.263 0.000 0.987 142 Q CA 2.007 57.927 55.803 0.194 0.000 0.858 142 Q CB -0.456 28.391 28.738 0.182 0.000 0.905 142 Q HN 0.684 nan 8.270 nan 0.000 0.420 143 A N 0.675 123.676 122.820 0.301 0.000 1.898 143 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 143 A C 2.060 179.769 177.584 0.209 0.000 1.181 143 A CA 0.996 53.226 52.037 0.322 0.000 0.620 143 A CB -0.605 18.557 19.000 0.269 0.000 0.819 143 A HN 0.291 nan 8.150 nan 0.000 0.442 144 L N -0.958 120.299 121.223 0.057 0.000 2.131 144 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 144 L C 2.837 179.722 176.870 0.024 0.000 1.092 144 L CA 1.204 55.924 54.840 -0.201 0.000 0.759 144 L CB -0.380 41.520 42.059 -0.265 0.000 0.903 144 L HN 0.366 nan 8.230 nan 0.000 0.435 145 R N -0.638 120.006 120.500 0.240 0.000 2.092 145 R HA -0.197 4.142 4.340 -0.002 0.000 0.231 145 R C 2.242 178.702 176.300 0.267 0.000 1.119 145 R CA 1.266 57.534 56.100 0.280 0.000 0.970 145 R CB -0.273 30.184 30.300 0.263 0.000 0.864 145 R HN 0.457 nan 8.270 nan 0.000 0.440 146 Q N 0.102 120.113 119.800 0.351 0.000 2.046 146 Q HA -0.185 4.153 4.340 -0.002 0.000 0.200 146 Q C 1.870 178.246 176.000 0.627 0.000 0.975 146 Q CA 1.370 57.465 55.803 0.486 0.000 0.836 146 Q CB -0.086 28.995 28.738 0.573 0.000 0.896 146 Q HN 0.227 nan 8.270 nan 0.000 0.428 147 F N 1.178 121.369 119.950 0.402 0.000 2.134 147 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 147 F C 1.606 177.534 175.800 0.214 0.000 1.097 147 F CA 1.242 59.417 58.000 0.293 0.000 1.264 147 F CB -0.205 38.906 39.000 0.185 0.000 1.001 147 F HN 0.061 nan 8.300 nan 0.000 0.479 148 L N -0.937 120.243 121.223 -0.073 0.000 2.599 148 L HA -0.133 4.206 4.340 -0.002 0.000 0.230 148 L C 2.065 178.804 176.870 -0.219 0.000 1.141 148 L CA 0.128 54.660 54.840 -0.514 0.000 0.877 148 L CB -0.687 40.982 42.059 -0.649 0.000 1.009 148 L HN 0.457 nan 8.230 nan 0.000 0.447 149 W N 0.024 121.257 121.300 -0.112 0.000 2.737 149 W HA -0.030 4.628 4.660 -0.002 0.000 0.262 149 W C 1.764 178.295 176.519 0.020 0.000 1.282 149 W CA 0.429 57.750 57.345 -0.040 0.000 1.386 149 W CB 0.364 29.852 29.460 0.046 0.000 1.099 149 W HN 0.076 nan 8.180 nan 0.000 0.621 150 S N 0.497 116.333 115.700 0.227 0.000 2.481 150 S HA -0.033 4.435 4.470 -0.002 0.000 0.231 150 S C -0.040 174.783 174.600 0.371 0.000 0.996 150 S CA 0.982 59.399 58.200 0.362 0.000 0.942 150 S CB -0.352 63.340 63.200 0.821 0.000 0.768 150 S HN 0.330 nan 8.310 nan 0.000 0.520 151 F N -1.120 118.802 119.950 -0.047 0.000 2.719 151 F HA 0.694 5.219 4.527 -0.003 0.000 0.309 151 F C -1.141 174.555 175.800 -0.174 0.000 1.138 151 F CA -1.708 56.225 58.000 -0.111 0.000 0.943 151 F CB 0.889 39.818 39.000 -0.118 0.000 1.304 151 F HN -0.400 nan 8.300 nan 0.000 0.445 152 R N 2.608 123.005 120.500 -0.172 0.000 2.242 152 R HA 0.480 4.818 4.340 -0.002 0.000 0.334 152 R C -1.098 175.097 176.300 -0.174 0.000 1.071 152 R CA -0.603 55.346 56.100 -0.250 0.000 0.922 152 R CB 0.413 30.639 30.300 -0.124 0.000 1.023 152 R HN 0.842 nan 8.270 nan 0.000 0.458 153 L N 7.750 128.739 121.223 -0.390 0.000 2.559 153 L HA 0.211 4.550 4.340 -0.002 0.000 0.274 153 L C -1.954 174.897 176.870 -0.032 0.000 1.205 153 L CA -0.825 53.915 54.840 -0.167 0.000 0.907 153 L CB 0.087 41.984 42.059 -0.270 0.000 1.153 153 L HN 0.678 nan 8.230 nan 0.000 0.490 154 P HA 0.171 nan 4.420 nan 0.000 0.271 154 P C 0.329 177.635 177.300 0.009 0.000 1.244 154 P CA -0.044 63.074 63.100 0.031 0.000 0.793 154 P CB 0.530 32.260 31.700 0.050 0.000 0.984 155 G N -0.503 108.301 108.800 0.007 0.000 2.887 155 G HA2 0.009 3.967 3.960 -0.002 0.000 0.211 155 G HA3 0.009 3.967 3.960 -0.002 0.000 0.211 155 G C -0.009 174.899 174.900 0.013 0.000 1.152 155 G CA 0.110 45.211 45.100 0.001 0.000 0.769 155 G HN 0.413 nan 8.290 nan 0.000 0.541 156 E N 0.218 120.434 120.200 0.027 0.000 2.259 156 E HA 0.558 4.907 4.350 -0.002 0.000 0.281 156 E C 1.211 177.850 176.600 0.065 0.000 1.027 156 E CA 0.164 56.588 56.400 0.040 0.000 0.838 156 E CB 1.656 31.378 29.700 0.037 0.000 1.066 156 E HN 0.035 nan 8.360 nan 0.000 0.401 157 A N 3.518 126.388 122.820 0.085 0.000 1.902 157 A HA -0.311 4.007 4.320 -0.002 0.000 0.217 157 A C 1.951 179.642 177.584 0.179 0.000 1.181 157 A CA 1.966 54.093 52.037 0.151 0.000 0.623 157 A CB -0.594 18.515 19.000 0.182 0.000 0.818 157 A HN 0.730 nan 8.150 nan 0.000 0.443 158 Q N 0.402 120.274 119.800 0.120 0.000 2.112 158 Q HA -0.198 4.140 4.340 -0.002 0.000 0.206 158 Q C 1.731 177.797 176.000 0.111 0.000 0.987 158 Q CA 2.221 58.087 55.803 0.104 0.000 0.858 158 Q CB -0.467 28.310 28.738 0.064 0.000 0.905 158 Q HN 0.651 nan 8.270 nan 0.000 0.420 159 K N 0.389 120.847 120.400 0.097 0.000 2.031 159 K HA 0.036 4.355 4.320 -0.002 0.000 0.205 159 K C 2.223 178.904 176.600 0.135 0.000 1.049 159 K CA 1.397 57.738 56.287 0.089 0.000 0.939 159 K CB -0.213 32.324 32.500 0.062 0.000 0.717 159 K HN 0.207 nan 8.250 nan 0.000 0.438 160 I N 1.748 122.409 120.570 0.151 0.000 2.194 160 I HA -0.321 3.848 4.170 -0.002 0.000 0.246 160 I C 2.236 178.542 176.117 0.316 0.000 1.093 160 I CA 1.510 62.918 61.300 0.180 0.000 1.355 160 I CB -0.370 37.674 38.000 0.073 0.000 1.046 160 I HN 0.237 nan 8.210 nan 0.000 0.413 161 D N 0.798 121.440 120.400 0.404 0.000 2.103 161 D HA -0.269 4.370 4.640 -0.002 0.000 0.190 161 D C 2.375 178.848 176.300 0.288 0.000 0.997 161 D CA 1.583 55.846 54.000 0.438 0.000 0.833 161 D CB -0.058 40.910 40.800 0.281 0.000 0.961 161 D HN 0.068 nan 8.370 nan 0.000 0.447 162 R N -0.783 119.819 120.500 0.170 0.000 2.096 162 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 162 R C 2.345 178.710 176.300 0.108 0.000 1.127 162 R CA 1.171 57.325 56.100 0.089 0.000 0.968 162 R CB -0.099 30.241 30.300 0.066 0.000 0.861 162 R HN 0.317 nan 8.270 nan 0.000 0.440 163 M N -0.567 119.139 119.600 0.177 0.000 2.254 163 M HA -0.126 4.353 4.480 -0.002 0.000 0.265 163 M C 2.049 178.554 176.300 0.341 0.000 1.066 163 M CA 1.159 56.611 55.300 0.254 0.000 1.123 163 M CB 0.007 32.791 32.600 0.306 0.000 1.388 163 M HN 0.135 nan 8.290 nan 0.000 0.425 164 M N -0.290 119.519 119.600 0.349 0.000 2.200 164 M HA -0.145 4.334 4.480 -0.002 0.000 0.265 164 M C 1.946 178.488 176.300 0.404 0.000 1.066 164 M CA 1.595 57.141 55.300 0.410 0.000 1.127 164 M CB -1.139 31.745 32.600 0.474 0.000 1.379 164 M HN 0.323 nan 8.290 nan 0.000 0.420 165 E N 0.162 120.493 120.200 0.218 0.000 2.077 165 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 165 E C 1.976 178.572 176.600 -0.007 0.000 0.989 165 E CA 1.296 57.631 56.400 -0.108 0.000 0.800 165 E CB 0.117 29.499 29.700 -0.531 0.000 0.746 165 E HN 0.429 nan 8.360 nan 0.000 0.452 166 A N 0.613 123.431 122.820 -0.004 0.000 1.902 166 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 166 A C 1.995 179.558 177.584 -0.035 0.000 1.181 166 A CA 1.377 53.353 52.037 -0.103 0.000 0.623 166 A CB -0.877 17.908 19.000 -0.359 0.000 0.818 166 A HN 0.534 nan 8.150 nan 0.000 0.443 167 F N 1.187 121.043 119.950 -0.157 0.000 2.134 167 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 167 F C 2.438 178.180 175.800 -0.097 0.000 1.097 167 F CA 1.183 58.995 58.000 -0.313 0.000 1.264 167 F CB -0.579 38.141 39.000 -0.465 0.000 1.001 167 F HN 0.249 nan 8.300 nan 0.000 0.479 168 A N 0.371 123.133 122.820 -0.097 0.000 1.892 168 A HA -0.313 4.006 4.320 -0.002 0.000 0.218 168 A C 2.179 179.715 177.584 -0.080 0.000 1.188 168 A CA 2.205 54.172 52.037 -0.118 0.000 0.631 168 A CB -1.141 17.932 19.000 0.122 0.000 0.822 168 A HN 0.647 nan 8.150 nan 0.000 0.447 169 Q N -1.548 118.235 119.800 -0.029 0.000 2.061 169 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 169 Q C 2.407 178.407 176.000 0.000 0.000 0.984 169 Q CA 1.915 57.725 55.803 0.012 0.000 0.846 169 Q CB -0.155 28.613 28.738 0.051 0.000 0.902 169 Q HN 0.589 nan 8.270 nan 0.000 0.421 170 R N -0.233 120.251 120.500 -0.027 0.000 2.090 170 R HA -0.160 4.179 4.340 -0.002 0.000 0.228 170 R C 1.879 178.197 176.300 0.029 0.000 1.110 170 R CA 1.287 57.394 56.100 0.012 0.000 0.973 170 R CB -0.682 29.656 30.300 0.062 0.000 0.869 170 R HN 0.348 nan 8.270 nan 0.000 0.440 171 Y N -0.400 119.756 120.300 -0.240 0.000 2.165 171 Y HA -0.308 4.242 4.550 -0.001 0.000 0.286 171 Y C 2.096 177.977 175.900 -0.032 0.000 1.155 171 Y CA 2.073 60.022 58.100 -0.251 0.000 1.164 171 Y CB -0.382 37.654 38.460 -0.706 0.000 0.978 171 Y HN 0.142 nan 8.280 nan 0.000 0.513 172 C N -0.421 118.931 119.300 0.088 0.000 2.457 172 C HA 0.013 4.471 4.460 -0.002 0.000 0.278 172 C C 1.637 176.628 174.990 0.002 0.000 1.309 172 C CA -0.330 58.753 59.018 0.109 0.000 1.735 172 C CB -1.551 26.285 27.740 0.161 0.000 1.992 172 C HN 0.468 nan 8.230 nan 0.000 0.493 176 P HA 0.211 nan 4.420 nan 0.000 0.268 176 P C 1.138 178.429 177.300 -0.015 0.000 1.205 176 P CA 0.921 64.013 63.100 -0.014 0.000 0.771 176 P CB 0.636 32.328 31.700 -0.013 0.000 0.858 177 G N 0.938 109.741 108.800 0.006 0.000 2.199 177 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.254 177 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.254 177 G C 0.911 175.777 174.900 -0.057 0.000 0.982 177 G CA 0.274 45.368 45.100 -0.011 0.000 0.632 177 G HN 0.398 nan 8.290 nan 0.000 0.529 178 V N -0.344 119.508 119.914 -0.103 0.000 2.379 178 V HA 0.255 4.374 4.120 -0.002 0.000 0.245 178 V C 1.201 176.983 176.094 -0.519 0.000 1.044 178 V CA 1.847 63.968 62.300 -0.299 0.000 1.036 178 V CB -0.391 31.253 31.823 -0.299 0.000 0.664 178 V HN 0.286 nan 8.190 nan 0.000 0.453 179 F N -0.809 119.205 119.950 0.108 0.000 2.522 179 F HA 0.445 4.974 4.527 0.004 0.000 0.324 179 F C 1.102 176.939 175.800 0.062 0.000 1.077 179 F CA -0.945 57.107 58.000 0.086 0.000 0.944 179 F CB 1.615 40.677 39.000 0.103 0.000 1.175 179 F HN -0.193 nan 8.300 nan 0.000 0.468 180 Q N 0.506 120.452 119.800 0.244 0.000 2.230 180 Q HA 0.026 4.365 4.340 -0.002 0.000 0.202 180 Q C 0.022 176.099 176.000 0.129 0.000 0.963 180 Q CA 0.974 56.863 55.803 0.143 0.000 0.866 180 Q CB 0.162 28.964 28.738 0.108 0.000 0.931 180 Q HN 0.668 nan 8.270 nan 0.000 0.452 181 S N -2.095 113.696 115.700 0.151 0.000 2.607 181 S HA 0.234 4.703 4.470 -0.002 0.000 0.273 181 S C 0.624 175.290 174.600 0.110 0.000 1.148 181 S CA -0.326 57.938 58.200 0.107 0.000 0.833 181 S CB 1.319 64.564 63.200 0.075 0.000 1.130 181 S HN 0.156 nan 8.310 nan 0.000 0.470 182 T N -1.554 113.053 114.554 0.088 0.000 2.867 182 T HA -0.063 4.286 4.350 -0.002 0.000 0.268 182 T C 0.912 175.663 174.700 0.085 0.000 1.057 182 T CA 1.569 63.717 62.100 0.080 0.000 1.136 182 T CB -0.757 68.149 68.868 0.063 0.000 0.874 182 T HN 0.548 nan 8.240 nan 0.000 0.466 183 D N 1.505 121.963 120.400 0.098 0.000 2.117 183 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 183 D C 2.342 178.675 176.300 0.055 0.000 0.987 183 D CA 1.501 55.597 54.000 0.160 0.000 0.829 183 D CB -0.737 40.135 40.800 0.121 0.000 0.961 183 D HN 0.413 nan 8.370 nan 0.000 0.460 184 T N -0.131 114.414 114.554 -0.014 0.000 2.720 184 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 184 T C 2.185 176.685 174.700 -0.333 0.000 1.037 184 T CA 1.233 63.263 62.100 -0.117 0.000 1.144 184 T CB -0.714 68.132 68.868 -0.036 0.000 0.864 184 T HN 0.292 nan 8.240 nan 0.000 0.444 185 C N 0.966 119.996 119.300 -0.450 0.000 2.413 185 C HA -0.123 4.336 4.460 -0.002 0.000 0.276 185 C C 2.494 177.349 174.990 -0.224 0.000 1.248 185 C CA 0.897 59.517 59.018 -0.663 0.000 1.742 185 C CB -1.435 26.075 27.740 -0.383 0.000 2.017 185 C HN 0.676 nan 8.230 nan 0.000 0.481 186 Y N 1.356 121.572 120.300 -0.141 0.000 2.163 186 Y HA -0.042 4.506 4.550 -0.003 0.000 0.288 186 Y C 2.119 178.020 175.900 0.002 0.000 1.136 186 Y CA 2.142 60.231 58.100 -0.018 0.000 1.147 186 Y CB -0.895 37.565 38.460 -0.000 0.000 0.987 186 Y HN 0.179 nan 8.280 nan 0.000 0.509 187 V N 0.652 120.243 119.914 -0.538 0.000 2.358 187 V HA -0.255 3.863 4.120 -0.002 0.000 0.246 187 V C 2.466 178.433 176.094 -0.212 0.000 1.047 187 V CA 1.750 63.737 62.300 -0.521 0.000 1.035 187 V CB -1.011 30.589 31.823 -0.372 0.000 0.658 187 V HN 0.502 nan 8.190 nan 0.000 0.452 188 L N 0.242 121.355 121.223 -0.184 0.000 2.046 188 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 188 L C 2.523 179.398 176.870 0.009 0.000 1.077 188 L CA 2.158 56.940 54.840 -0.097 0.000 0.747 188 L CB -0.693 41.262 42.059 -0.174 0.000 0.896 188 L HN 0.279 nan 8.230 nan 0.000 0.432 189 S N -1.469 114.229 115.700 -0.002 0.000 2.370 189 S HA -0.257 4.212 4.470 -0.002 0.000 0.226 189 S C 1.880 176.549 174.600 0.114 0.000 1.033 189 S CA 1.634 59.879 58.200 0.076 0.000 1.011 189 S CB -0.713 62.589 63.200 0.171 0.000 0.852 189 S HN 0.624 nan 8.310 nan 0.000 0.457 190 Y N 2.567 122.841 120.300 -0.044 0.000 2.224 190 Y HA -0.195 4.354 4.550 -0.003 0.000 0.289 190 Y C 2.743 178.654 175.900 0.018 0.000 1.146 190 Y CA 1.497 59.582 58.100 -0.026 0.000 1.182 190 Y CB -0.422 37.967 38.460 -0.117 0.000 0.983 190 Y HN 0.382 nan 8.280 nan 0.000 0.524 191 S N -1.304 114.515 115.700 0.197 0.000 2.419 191 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 191 S C 1.884 176.652 174.600 0.280 0.000 1.016 191 S CA 1.313 59.636 58.200 0.205 0.000 0.974 191 S CB -1.006 62.270 63.200 0.127 0.000 0.786 191 S HN 0.227 nan 8.310 nan 0.000 0.492 192 V N 2.091 122.142 119.914 0.228 0.000 2.427 192 V HA -0.080 4.039 4.120 -0.002 0.000 0.248 192 V C 2.512 178.686 176.094 0.134 0.000 1.051 192 V CA 1.286 63.693 62.300 0.177 0.000 1.048 192 V CB -0.652 31.276 31.823 0.176 0.000 0.666 192 V HN 0.473 nan 8.190 nan 0.000 0.456 193 I N -0.333 120.283 120.570 0.077 0.000 2.226 193 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 193 I C 2.439 178.529 176.117 -0.045 0.000 1.100 193 I CA 1.891 63.198 61.300 0.012 0.000 1.374 193 I CB -1.139 36.760 38.000 -0.169 0.000 1.057 193 I HN 0.310 nan 8.210 nan 0.000 0.413 194 M N -0.095 119.451 119.600 -0.091 0.000 2.108 194 M HA -0.232 4.247 4.480 -0.002 0.000 0.261 194 M C 2.326 178.630 176.300 0.008 0.000 1.066 194 M CA 1.702 56.978 55.300 -0.041 0.000 1.107 194 M CB -0.531 32.079 32.600 0.017 0.000 1.356 194 M HN 0.188 nan 8.290 nan 0.000 0.406 195 L N 0.761 122.006 121.223 0.036 0.000 2.056 195 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 195 L C 2.134 178.918 176.870 -0.142 0.000 1.078 195 L CA 1.787 56.592 54.840 -0.060 0.000 0.749 195 L CB -0.925 41.013 42.059 -0.202 0.000 0.901 195 L HN 0.368 nan 8.230 nan 0.000 0.433 196 N N -1.290 117.362 118.700 -0.081 0.000 2.104 196 N HA -0.200 4.538 4.740 -0.002 0.000 0.190 196 N C 1.511 177.025 175.510 0.007 0.000 1.024 196 N CA 1.999 55.033 53.050 -0.026 0.000 0.853 196 N CB 0.067 38.615 38.487 0.102 0.000 1.008 196 N HN 0.452 nan 8.380 nan 0.000 0.424 197 T N 0.765 115.321 114.554 0.003 0.000 2.737 197 T HA -0.143 4.206 4.350 -0.002 0.000 0.265 197 T C 1.486 176.160 174.700 -0.043 0.000 1.038 197 T CA 1.082 63.179 62.100 -0.005 0.000 1.144 197 T CB -0.491 68.368 68.868 -0.015 0.000 0.866 197 T HN 0.328 nan 8.240 nan 0.000 0.434 198 D N 1.158 121.520 120.400 -0.063 0.000 2.092 198 D HA -0.098 4.541 4.640 -0.002 0.000 0.193 198 D C 2.158 178.373 176.300 -0.142 0.000 0.994 198 D CA 1.083 55.040 54.000 -0.071 0.000 0.828 198 D CB -0.119 40.658 40.800 -0.038 0.000 0.963 198 D HN 0.316 nan 8.370 nan 0.000 0.450 199 L N -0.497 120.553 121.223 -0.288 0.000 2.056 199 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 199 L C 2.241 178.797 176.870 -0.523 0.000 1.078 199 L CA 1.033 55.556 54.840 -0.527 0.000 0.749 199 L CB -0.453 41.030 42.059 -0.960 0.000 0.901 199 L HN 0.188 nan 8.230 nan 0.000 0.433 200 H N -2.246 116.777 119.070 -0.079 0.000 2.874 200 H HA 0.179 4.734 4.556 -0.003 0.000 0.264 200 H C 0.395 175.698 175.328 -0.041 0.000 1.007 200 H CA -0.245 55.764 56.048 -0.066 0.000 1.207 200 H CB 0.278 29.991 29.762 -0.083 0.000 1.487 200 H HN 0.144 nan 8.280 nan 0.000 0.505 201 N N 3.025 121.750 118.700 0.043 0.000 2.411 201 N HA 0.024 4.763 4.740 -0.002 0.000 0.259 201 N C -1.949 173.566 175.510 0.008 0.000 1.103 201 N CA -1.507 51.558 53.050 0.024 0.000 0.954 201 N CB 1.778 40.272 38.487 0.011 0.000 1.085 201 N HN -0.019 nan 8.380 nan 0.000 0.485 202 P HA 0.016 nan 4.420 nan 0.000 0.230 202 P C 0.623 177.924 177.300 0.001 0.000 1.158 202 P CA 0.672 63.775 63.100 0.005 0.000 0.769 202 P CB 0.378 32.083 31.700 0.008 0.000 0.807 203 N N -0.645 118.056 118.700 0.001 0.000 2.396 203 N HA -0.027 4.711 4.740 -0.002 0.000 0.180 203 N C 0.188 175.697 175.510 -0.001 0.000 1.028 203 N CA 0.573 53.623 53.050 0.000 0.000 0.893 203 N CB -0.150 38.338 38.487 0.002 0.000 0.967 203 N HN 0.065 nan 8.380 nan 0.000 0.440 204 V N 2.792 122.703 119.914 -0.005 0.000 2.415 204 V HA 0.091 4.209 4.120 -0.002 0.000 0.267 204 V C 1.380 177.468 176.094 -0.010 0.000 1.042 204 V CA -0.079 62.216 62.300 -0.008 0.000 1.000 204 V CB 0.730 32.544 31.823 -0.015 0.000 1.015 204 V HN 0.114 nan 8.190 nan 0.000 0.478 205 R N 2.157 122.654 120.500 -0.005 0.000 2.062 205 R HA 0.008 4.347 4.340 -0.002 0.000 0.231 205 R C 0.003 176.300 176.300 -0.005 0.000 1.136 205 R CA 0.947 57.045 56.100 -0.004 0.000 0.948 205 R CB 0.083 30.383 30.300 -0.000 0.000 0.845 205 R HN 0.638 nan 8.270 nan 0.000 0.430 206 D N 0.947 121.345 120.400 -0.003 0.000 2.256 206 D HA 0.224 4.863 4.640 -0.002 0.000 0.246 206 D C -0.529 175.770 176.300 -0.001 0.000 1.042 206 D CA -0.366 53.634 54.000 -0.000 0.000 0.841 206 D CB 1.762 42.564 40.800 0.004 0.000 1.223 206 D HN -0.148 nan 8.370 nan 0.000 0.470 207 K N 1.483 121.882 120.400 -0.001 0.000 2.156 207 K HA 0.418 4.737 4.320 -0.002 0.000 0.254 207 K C 0.424 177.044 176.600 0.032 0.000 0.950 207 K CA -0.691 55.594 56.287 -0.003 0.000 0.849 207 K CB 1.746 34.230 32.500 -0.026 0.000 1.100 207 K HN 0.375 nan 8.250 nan 0.000 0.434 208 M N 1.882 121.518 119.600 0.060 0.000 2.269 208 M HA 0.037 4.515 4.480 -0.002 0.000 0.350 208 M C 1.051 177.451 176.300 0.166 0.000 1.429 208 M CA 0.263 55.631 55.300 0.112 0.000 1.063 208 M CB 0.120 32.828 32.600 0.180 0.000 1.841 208 M HN 0.699 nan 8.290 nan 0.000 0.455 209 G N 1.876 110.721 108.800 0.074 0.000 2.651 209 G HA2 0.240 4.199 3.960 -0.002 0.000 0.260 209 G HA3 0.240 4.199 3.960 -0.002 0.000 0.260 209 G C 0.647 175.361 174.900 -0.310 0.000 1.216 209 G CA -0.752 44.343 45.100 -0.009 0.000 0.913 209 G HN 0.795 nan 8.290 nan 0.000 0.535 210 L N -0.029 120.738 121.223 -0.759 0.000 1.997 210 L HA -0.152 4.186 4.340 -0.002 0.000 0.216 210 L C 2.637 179.292 176.870 -0.358 0.000 1.074 210 L CA 2.485 56.708 54.840 -1.028 0.000 0.763 210 L CB -0.730 40.941 42.059 -0.647 0.000 0.890 210 L HN 0.629 nan 8.230 nan 0.000 0.434 211 E N -0.548 119.529 120.200 -0.204 0.000 2.085 211 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 211 E C 2.285 178.850 176.600 -0.058 0.000 0.994 211 E CA 1.098 57.438 56.400 -0.101 0.000 0.801 211 E CB -0.271 29.387 29.700 -0.070 0.000 0.743 211 E HN 0.321 nan 8.360 nan 0.000 0.453 212 R N -0.320 120.160 120.500 -0.033 0.000 2.091 212 R HA -0.131 4.207 4.340 -0.002 0.000 0.238 212 R C 2.307 178.636 176.300 0.047 0.000 1.136 212 R CA 1.082 57.190 56.100 0.013 0.000 0.959 212 R CB -0.913 29.414 30.300 0.046 0.000 0.856 212 R HN 0.283 nan 8.270 nan 0.000 0.437 213 F N 1.097 121.007 119.950 -0.067 0.000 2.134 213 F HA -0.166 4.359 4.527 -0.003 0.000 0.299 213 F C 2.189 177.975 175.800 -0.024 0.000 1.097 213 F CA 1.062 59.055 58.000 -0.011 0.000 1.264 213 F CB -0.213 38.829 39.000 0.071 0.000 1.001 213 F HN -0.278 nan 8.300 nan 0.000 0.479 214 V N 0.246 120.100 119.914 -0.098 0.000 2.427 214 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 214 V C 2.688 178.681 176.094 -0.168 0.000 1.051 214 V CA 1.636 63.840 62.300 -0.160 0.000 1.048 214 V CB -1.478 30.309 31.823 -0.059 0.000 0.666 214 V HN 0.448 nan 8.190 nan 0.000 0.456 215 A N -0.201 122.550 122.820 -0.114 0.000 1.969 215 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 215 A C 2.268 179.788 177.584 -0.107 0.000 1.169 215 A CA 1.987 53.971 52.037 -0.088 0.000 0.635 215 A CB -0.507 18.462 19.000 -0.053 0.000 0.810 215 A HN 0.547 nan 8.150 nan 0.000 0.445 216 M N -0.241 119.277 119.600 -0.136 0.000 2.149 216 M HA -0.132 4.347 4.480 -0.002 0.000 0.261 216 M C 0.574 176.775 176.300 -0.165 0.000 1.064 216 M CA 1.828 57.051 55.300 -0.128 0.000 1.102 216 M CB -0.265 32.266 32.600 -0.115 0.000 1.369 216 M HN 0.307 nan 8.290 nan 0.000 0.408 217 N N 0.857 119.406 118.700 -0.252 0.000 2.322 217 N HA 0.059 4.798 4.740 -0.002 0.000 0.194 217 N C -0.498 174.929 175.510 -0.138 0.000 1.126 217 N CA 0.092 53.008 53.050 -0.224 0.000 0.845 217 N CB 0.003 38.286 38.487 -0.339 0.000 0.976 217 N HN 0.289 nan 8.380 nan 0.000 0.475 218 R N 0.456 120.890 120.500 -0.110 0.000 2.502 218 R HA 0.063 4.402 4.340 -0.002 0.000 0.292 218 R C 1.245 177.511 176.300 -0.056 0.000 0.998 218 R CA 0.579 56.638 56.100 -0.070 0.000 1.056 218 R CB -0.251 30.015 30.300 -0.056 0.000 0.939 218 R HN 0.362 nan 8.270 nan 0.000 0.411 219 G N 2.327 111.103 108.800 -0.040 0.000 2.176 219 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.253 219 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.253 219 G C 0.773 175.655 174.900 -0.030 0.000 0.979 219 G CA 0.448 45.530 45.100 -0.029 0.000 0.641 219 G HN 0.708 nan 8.290 nan 0.000 0.530 220 I N -1.680 118.864 120.570 -0.043 0.000 3.111 220 I HA 0.283 4.452 4.170 -0.002 0.000 0.272 220 I C 1.008 177.112 176.117 -0.023 0.000 1.268 220 I CA 0.996 62.266 61.300 -0.051 0.000 1.467 220 I CB 0.015 37.962 38.000 -0.087 0.000 1.087 220 I HN 0.090 nan 8.210 nan 0.000 0.467 221 N N 2.857 121.558 118.700 0.002 0.000 3.331 221 N HA 0.018 4.757 4.740 -0.002 0.000 0.303 221 N C -0.372 175.157 175.510 0.031 0.000 1.326 221 N CA 0.006 53.077 53.050 0.035 0.000 1.207 221 N CB -0.468 38.054 38.487 0.058 0.000 1.477 221 N HN 0.189 nan 8.380 nan 0.000 0.541 222 E N 0.237 120.450 120.200 0.022 0.000 2.320 222 E HA -0.230 4.118 4.350 -0.002 0.000 0.234 222 E C 0.903 177.511 176.600 0.013 0.000 1.183 222 E CA 1.061 57.473 56.400 0.021 0.000 0.713 222 E CB -1.667 28.052 29.700 0.031 0.000 1.226 222 E HN 0.796 nan 8.360 nan 0.000 0.382 223 G N -2.043 106.759 108.800 0.004 0.000 2.284 223 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.230 223 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.230 223 G C 0.617 175.517 174.900 -0.001 0.000 1.021 223 G CA 0.391 45.491 45.100 0.000 0.000 0.619 223 G HN 0.906 nan 8.290 nan 0.000 0.510 224 G N -0.531 108.272 108.800 0.005 0.000 2.642 224 G HA2 0.563 4.521 3.960 -0.002 0.000 0.291 224 G HA3 0.563 4.521 3.960 -0.002 0.000 0.291 224 G C -1.266 173.637 174.900 0.003 0.000 1.345 224 G CA 0.087 45.190 45.100 0.006 0.000 1.043 224 G HN 0.164 nan 8.290 nan 0.000 0.528 225 D N -0.451 119.953 120.400 0.005 0.000 2.185 225 D HA 0.438 5.076 4.640 -0.002 0.000 0.247 225 D C 0.349 176.661 176.300 0.020 0.000 1.027 225 D CA -0.242 53.758 54.000 0.000 0.000 0.861 225 D CB 2.064 42.860 40.800 -0.007 0.000 1.202 225 D HN 0.106 nan 8.370 nan 0.000 0.453 226 L N 1.982 123.221 121.223 0.027 0.000 2.464 226 L HA 0.271 4.609 4.340 -0.002 0.000 0.264 226 L C -1.842 175.052 176.870 0.040 0.000 1.199 226 L CA -1.521 53.353 54.840 0.058 0.000 0.818 226 L CB -0.063 42.054 42.059 0.098 0.000 1.102 226 L HN 0.134 nan 8.230 nan 0.000 0.473 227 P HA -0.010 nan 4.420 nan 0.000 0.267 227 P C 0.287 177.611 177.300 0.041 0.000 1.205 227 P CA -0.066 63.055 63.100 0.035 0.000 0.765 227 P CB 0.580 32.300 31.700 0.033 0.000 0.828 228 E N 2.121 122.338 120.200 0.029 0.000 2.130 228 E HA -0.312 4.037 4.350 -0.002 0.000 0.196 228 E C 1.442 178.074 176.600 0.053 0.000 0.998 228 E CA 1.268 57.687 56.400 0.032 0.000 0.806 228 E CB 0.093 29.803 29.700 0.016 0.000 0.738 228 E HN 0.416 nan 8.360 nan 0.000 0.459 229 E N 0.742 120.971 120.200 0.048 0.000 2.110 229 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 229 E C 2.060 178.708 176.600 0.079 0.000 0.988 229 E CA 0.914 57.348 56.400 0.055 0.000 0.804 229 E CB -0.352 29.372 29.700 0.040 0.000 0.745 229 E HN 0.421 nan 8.360 nan 0.000 0.458 230 L N -0.224 121.050 121.223 0.084 0.000 2.017 230 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 230 L C 2.191 179.160 176.870 0.165 0.000 1.073 230 L CA 1.262 56.168 54.840 0.110 0.000 0.745 230 L CB -0.168 41.954 42.059 0.106 0.000 0.894 230 L HN 0.227 nan 8.230 nan 0.000 0.432 231 L N -0.512 120.817 121.223 0.177 0.000 2.093 231 L HA -0.205 4.133 4.340 -0.002 0.000 0.208 231 L C 2.821 179.897 176.870 0.342 0.000 1.085 231 L CA 1.298 56.319 54.840 0.301 0.000 0.755 231 L CB -0.642 41.529 42.059 0.188 0.000 0.904 231 L HN 0.323 nan 8.230 nan 0.000 0.435 232 R N 0.465 121.087 120.500 0.204 0.000 2.075 232 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 232 R C 2.114 178.511 176.300 0.162 0.000 1.126 232 R CA 1.512 57.714 56.100 0.170 0.000 0.963 232 R CB -0.081 30.276 30.300 0.095 0.000 0.858 232 R HN 0.368 nan 8.270 nan 0.000 0.435 233 N N 0.821 119.597 118.700 0.127 0.000 2.149 233 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 233 N C 1.822 177.379 175.510 0.078 0.000 1.019 233 N CA 1.231 54.337 53.050 0.092 0.000 0.857 233 N CB -0.202 38.334 38.487 0.082 0.000 0.997 233 N HN 0.284 nan 8.380 nan 0.000 0.426 234 L N -0.829 120.464 121.223 0.116 0.000 2.044 234 L HA -0.144 4.195 4.340 -0.002 0.000 0.205 234 L C 2.269 179.083 176.870 -0.093 0.000 1.075 234 L CA 0.978 55.850 54.840 0.053 0.000 0.747 234 L CB -0.637 41.519 42.059 0.163 0.000 0.903 234 L HN 0.113 nan 8.230 nan 0.000 0.435 235 Y N 1.450 121.615 120.300 -0.224 0.000 2.097 235 Y HA -0.331 4.217 4.550 -0.003 0.000 0.282 235 Y C 2.392 178.157 175.900 -0.225 0.000 1.152 235 Y CA 2.001 59.863 58.100 -0.397 0.000 1.136 235 Y CB -0.188 38.104 38.460 -0.280 0.000 0.975 235 Y HN 0.210 nan 8.280 nan 0.000 0.498 236 D N -0.834 119.583 120.400 0.028 0.000 2.144 236 D HA -0.194 4.444 4.640 -0.002 0.000 0.199 236 D C 2.417 178.640 176.300 -0.128 0.000 0.984 236 D CA 1.477 55.455 54.000 -0.036 0.000 0.834 236 D CB -0.547 40.286 40.800 0.056 0.000 0.955 236 D HN 0.356 nan 8.370 nan 0.000 0.465 237 S N -0.088 115.543 115.700 -0.116 0.000 2.353 237 S HA -0.126 4.343 4.470 -0.002 0.000 0.222 237 S C 1.960 176.429 174.600 -0.218 0.000 1.035 237 S CA 0.699 58.818 58.200 -0.135 0.000 1.025 237 S CB -0.090 63.051 63.200 -0.099 0.000 0.902 237 S HN 0.082 nan 8.310 nan 0.000 0.440 238 I N 1.734 122.118 120.570 -0.310 0.000 2.252 238 I HA -0.077 4.092 4.170 -0.002 0.000 0.245 238 I C 2.628 178.624 176.117 -0.202 0.000 1.102 238 I CA 1.257 62.341 61.300 -0.360 0.000 1.385 238 I CB -1.402 36.322 38.000 -0.460 0.000 1.064 238 I HN 0.407 nan 8.210 nan 0.000 0.414 239 R N 1.411 121.689 120.500 -0.370 0.000 2.091 239 R HA -0.193 4.145 4.340 -0.002 0.000 0.238 239 R C 1.554 177.805 176.300 -0.082 0.000 1.136 239 R CA 2.229 58.146 56.100 -0.305 0.000 0.959 239 R CB -0.143 29.877 30.300 -0.468 0.000 0.856 239 R HN 0.468 nan 8.270 nan 0.000 0.437 240 N N -0.525 118.104 118.700 -0.119 0.000 2.299 240 N HA -0.020 4.718 4.740 -0.002 0.000 0.187 240 N C -0.565 174.873 175.510 -0.120 0.000 1.099 240 N CA 0.090 53.087 53.050 -0.088 0.000 0.867 240 N CB 0.710 39.154 38.487 -0.072 0.000 0.974 240 N HN 0.208 nan 8.380 nan 0.000 0.477 241 E N 0.980 121.076 120.200 -0.174 0.000 2.448 241 E HA 0.228 4.577 4.350 -0.002 0.000 0.288 241 E C -2.915 173.480 176.600 -0.341 0.000 0.936 241 E CA -2.044 54.221 56.400 -0.225 0.000 0.809 241 E CB 1.368 30.973 29.700 -0.158 0.000 1.408 241 E HN -0.134 nan 8.360 nan 0.000 0.393 242 P HA 0.039 nan 4.420 nan 0.000 0.268 242 P C -0.548 176.574 177.300 -0.296 0.000 1.208 242 P CA -0.090 62.660 63.100 -0.582 0.000 0.777 242 P CB 0.251 31.516 31.700 -0.725 0.000 0.875 243 F N 1.123 121.008 119.950 -0.110 0.000 2.623 243 F HA 0.010 4.535 4.527 -0.003 0.000 0.383 243 F C 1.627 177.399 175.800 -0.046 0.000 1.077 243 F CA 0.655 58.617 58.000 -0.063 0.000 1.268 243 F CB -0.395 38.569 39.000 -0.061 0.000 1.053 243 F HN 0.118 nan 8.300 nan 0.000 0.571 244 K N 3.394 123.922 120.400 0.213 0.000 2.258 244 K HA 0.232 4.550 4.320 -0.002 0.000 0.264 244 K C -0.304 176.420 176.600 0.208 0.000 1.007 244 K CA -0.589 55.810 56.287 0.187 0.000 0.941 244 K CB 0.592 33.235 32.500 0.237 0.000 0.966 244 K HN 0.314 nan 8.250 nan 0.000 0.480 245 I N 5.563 126.217 120.570 0.140 0.000 2.379 245 I HA 0.122 4.291 4.170 -0.002 0.000 0.290 245 I C -1.817 174.305 176.117 0.009 0.000 1.063 245 I CA -2.679 58.648 61.300 0.045 0.000 1.351 245 I CB 0.068 38.075 38.000 0.013 0.000 1.410 245 I HN 0.405 nan 8.210 nan 0.000 0.505 246 P HA 0.236 nan 4.420 nan 0.000 0.275 246 P C -0.337 176.627 177.300 -0.559 0.000 1.228 246 P CA -0.301 62.371 63.100 -0.713 0.000 0.786 246 P CB 1.400 32.656 31.700 -0.741 0.000 0.927 247 E N 1.242 120.990 120.200 -0.753 0.000 2.212 247 E HA 0.211 4.560 4.350 -0.002 0.000 0.268 247 E C -0.601 175.786 176.600 -0.355 0.000 0.902 247 E CA -0.650 55.556 56.400 -0.324 0.000 0.779 247 E CB 1.338 31.001 29.700 -0.061 0.000 1.172 247 E HN 0.374 nan 8.360 nan 0.000 0.409 248 D N 2.434 122.712 120.400 -0.203 0.000 2.488 248 D HA 0.152 4.791 4.640 -0.002 0.000 0.238 248 D C -0.214 176.020 176.300 -0.110 0.000 1.138 248 D CA 1.122 55.030 54.000 -0.154 0.000 0.873 248 D CB 0.380 41.125 40.800 -0.092 0.000 1.183 248 D HN 0.306 nan 8.370 nan 0.000 0.458 249 D N 0.000 120.332 120.400 -0.113 0.000 6.856 249 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 249 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 249 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683