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 1tu6_1_B DATA FIRST_RESID 115 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 115 A HA 0.000 nan 4.320 nan 0.000 0.244 115 A C 0.000 177.628 177.584 0.073 0.000 1.274 115 A CA 0.000 52.074 52.037 0.062 0.000 0.836 115 A CB 0.000 19.025 19.000 0.042 0.000 0.831 116 P HA 0.288 nan 4.420 nan 0.000 0.269 116 P C -0.654 176.720 177.300 0.124 0.000 1.215 116 P CA 0.151 63.284 63.100 0.056 0.000 0.780 116 P CB 0.537 32.232 31.700 -0.009 0.000 0.898 117 D N -0.484 119.948 120.400 0.055 0.000 2.178 117 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 117 D C 0.243 176.606 176.300 0.105 0.000 0.974 117 D CA 1.365 55.404 54.000 0.066 0.000 0.841 117 D CB 0.084 40.881 40.800 -0.005 0.000 0.953 117 D HN 0.269 nan 8.370 nan 0.000 0.478 118 S N -0.956 114.708 115.700 -0.060 0.000 2.546 118 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 118 S C -0.827 173.466 174.600 -0.513 0.000 1.121 118 S CA -0.794 57.233 58.200 -0.289 0.000 0.887 118 S CB 3.092 66.177 63.200 -0.191 0.000 1.094 118 S HN -0.178 nan 8.310 nan 0.000 0.474 119 V N 2.088 121.506 119.914 -0.826 0.000 2.777 119 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 119 V C -1.566 174.186 176.094 -0.570 0.000 1.112 119 V CA -0.638 61.215 62.300 -0.745 0.000 0.917 119 V CB 2.219 33.508 31.823 -0.890 0.000 1.018 119 V HN 0.910 nan 8.190 nan 0.000 0.426 120 D N 2.311 122.413 120.400 -0.496 0.000 2.336 120 D HA 0.315 4.955 4.640 -0.000 0.000 0.248 120 D C -0.017 176.081 176.300 -0.337 0.000 1.326 120 D CA -0.354 53.464 54.000 -0.304 0.000 0.973 120 D CB 1.096 41.777 40.800 -0.198 0.000 1.255 120 D HN 0.442 nan 8.370 nan 0.000 0.558 121 Y N 1.825 122.046 120.300 -0.132 0.000 2.569 121 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 121 Y C 2.246 178.098 175.900 -0.079 0.000 1.144 121 Y CA 0.828 58.825 58.100 -0.172 0.000 1.321 121 Y CB 0.095 38.489 38.460 -0.108 0.000 0.982 121 Y HN 0.280 nan 8.280 nan 0.000 0.558 122 R N 0.088 120.624 120.500 0.060 0.000 2.092 122 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 122 R C 1.916 178.225 176.300 0.015 0.000 1.119 122 R CA 1.297 57.426 56.100 0.049 0.000 0.970 122 R CB -0.174 30.097 30.300 -0.049 0.000 0.864 122 R HN 0.301 nan 8.270 nan 0.000 0.440 123 K N 0.639 121.009 120.400 -0.050 0.000 2.288 123 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 123 K C 1.465 178.044 176.600 -0.035 0.000 1.048 123 K CA 0.983 57.236 56.287 -0.056 0.000 0.956 123 K CB 0.125 32.564 32.500 -0.102 0.000 0.746 123 K HN 0.112 nan 8.250 nan 0.000 0.461 124 K N -0.228 120.141 120.400 -0.052 0.000 2.404 124 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 124 K C 0.605 177.337 176.600 0.219 0.000 1.023 124 K CA 0.421 56.693 56.287 -0.025 0.000 1.094 124 K CB 0.749 33.058 32.500 -0.317 0.000 0.841 124 K HN 0.266 nan 8.250 nan 0.000 0.523 125 G N 1.217 110.149 108.800 0.219 0.000 2.198 125 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 125 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 125 G C 0.204 175.353 174.900 0.415 0.000 1.042 125 G CA 0.055 45.315 45.100 0.266 0.000 0.791 125 G HN 0.526 nan 8.290 nan 0.000 0.502 126 Y N -1.238 119.129 120.300 0.112 0.000 2.458 126 Y HA 0.390 4.940 4.550 -0.000 0.000 0.256 126 Y C 1.095 177.040 175.900 0.075 0.000 1.159 126 Y CA -0.314 57.833 58.100 0.079 0.000 1.261 126 Y CB 1.038 39.535 38.460 0.062 0.000 1.119 126 Y HN 0.204 nan 8.280 nan 0.000 0.524 127 V N 1.124 121.196 119.914 0.262 0.000 2.448 127 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 127 V C 0.299 176.492 176.094 0.165 0.000 1.025 127 V CA -1.042 61.382 62.300 0.206 0.000 0.859 127 V CB 1.473 33.444 31.823 0.247 0.000 0.988 127 V HN 0.196 nan 8.190 nan 0.000 0.431 128 T N 3.648 118.281 114.554 0.131 0.000 2.788 128 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 128 T C -2.459 172.312 174.700 0.119 0.000 0.984 128 T CA -1.631 60.532 62.100 0.106 0.000 0.972 128 T CB 0.942 69.857 68.868 0.078 0.000 1.039 128 T HN 0.436 nan 8.240 nan 0.000 0.530 129 P HA 0.214 nan 4.420 nan 0.000 0.270 129 P C -0.504 176.837 177.300 0.068 0.000 1.223 129 P CA -0.544 62.615 63.100 0.099 0.000 0.785 129 P CB 0.242 31.989 31.700 0.079 0.000 0.923 130 V N 3.520 123.465 119.914 0.051 0.000 2.585 130 V HA 0.043 4.163 4.120 -0.000 0.000 0.296 130 V C 0.813 176.882 176.094 -0.042 0.000 1.035 130 V CA 0.425 62.701 62.300 -0.040 0.000 1.084 130 V CB -0.124 31.662 31.823 -0.062 0.000 0.953 130 V HN 0.452 nan 8.190 nan 0.000 0.483 131 K N 3.229 123.558 120.400 -0.119 0.000 2.185 131 K HA 0.415 4.735 4.320 -0.000 0.000 0.240 131 K C -0.319 176.122 176.600 -0.265 0.000 0.983 131 K CA -0.864 55.328 56.287 -0.159 0.000 0.873 131 K CB 1.054 33.457 32.500 -0.162 0.000 1.118 131 K HN 0.558 nan 8.250 nan 0.000 0.441 132 N N 2.100 120.679 118.700 -0.202 0.000 2.479 132 N HA 0.016 4.756 4.740 -0.000 0.000 0.261 132 N C 0.415 175.808 175.510 -0.194 0.000 0.979 132 N CA -0.064 52.896 53.050 -0.150 0.000 0.930 132 N CB 1.154 39.628 38.487 -0.022 0.000 1.172 132 N HN 0.526 nan 8.380 nan 0.000 0.499 133 Q N 2.797 122.397 119.800 -0.335 0.000 2.482 133 Q HA 0.161 4.501 4.340 -0.000 0.000 0.209 133 Q C 0.961 177.083 176.000 0.203 0.000 0.961 133 Q CA 0.529 56.216 55.803 -0.193 0.000 0.945 133 Q CB 0.055 28.596 28.738 -0.329 0.000 1.012 133 Q HN 0.717 nan 8.270 nan 0.000 0.515 134 G N 1.479 110.337 108.800 0.096 0.000 2.531 134 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.274 134 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.274 134 G C 0.301 175.218 174.900 0.029 0.000 1.159 134 G CA 0.445 45.591 45.100 0.076 0.000 0.969 134 G HN 0.413 nan 8.290 nan 0.000 0.554 135 Q N -0.845 118.976 119.800 0.035 0.000 2.350 135 Q HA 0.350 4.690 4.340 -0.000 0.000 0.225 135 Q C 1.524 177.552 176.000 0.047 0.000 0.878 135 Q CA 0.530 56.339 55.803 0.010 0.000 0.935 135 Q CB 0.609 29.341 28.738 -0.010 0.000 1.099 135 Q HN 0.809 nan 8.270 nan 0.000 0.527 136 c N 1.301 119.958 118.600 0.095 0.000 2.653 136 c HA 0.448 5.018 4.570 -0.000 0.000 0.421 136 c C 1.508 175.693 174.090 0.158 0.000 1.334 136 c CA -0.384 56.020 56.329 0.124 0.000 1.885 136 c CB -0.307 42.298 42.510 0.159 0.000 2.645 136 c HN 0.650 nan 8.230 nan 0.000 0.601 137 G N 4.565 113.457 108.800 0.153 0.000 3.197 137 G HA2 0.256 4.216 3.960 -0.000 0.000 0.257 137 G HA3 0.256 4.216 3.960 -0.000 0.000 0.257 137 G C 0.821 175.871 174.900 0.249 0.000 0.835 137 G CA 0.415 45.629 45.100 0.190 0.000 2.001 137 G HN 1.141 nan 8.290 nan 0.000 0.625 138 S N -1.069 114.715 115.700 0.141 0.000 2.575 138 S HA -0.041 4.429 4.470 -0.000 0.000 0.237 138 S C 2.144 176.616 174.600 -0.215 0.000 0.975 138 S CA 0.207 58.301 58.200 -0.176 0.000 0.960 138 S CB -0.836 62.334 63.200 -0.051 0.000 0.822 138 S HN 0.746 nan 8.310 nan 0.000 0.472 139 C N 1.098 120.409 119.300 0.017 0.000 2.403 139 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 139 C C 2.679 177.597 174.990 -0.120 0.000 1.248 139 C CA 0.594 59.589 59.018 -0.037 0.000 1.762 139 C CB -2.078 25.610 27.740 -0.087 0.000 2.014 139 C HN 0.890 nan 8.230 nan 0.000 0.486 140 W N 2.377 123.612 121.300 -0.108 0.000 2.374 140 W HA 0.065 4.725 4.660 -0.000 0.000 0.288 140 W C 2.174 178.585 176.519 -0.180 0.000 1.218 140 W CA 1.243 58.487 57.345 -0.170 0.000 1.245 140 W CB -1.424 27.918 29.460 -0.198 0.000 1.126 140 W HN 0.476 nan 8.180 nan 0.000 0.545 141 A N 0.791 122.933 122.820 -1.130 0.000 1.897 141 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 141 A C 1.878 179.054 177.584 -0.679 0.000 1.181 141 A CA 1.230 52.594 52.037 -1.123 0.000 0.620 141 A CB -1.344 16.744 19.000 -1.519 0.000 0.821 141 A HN 0.203 nan 8.150 nan 0.000 0.443 142 F N 0.021 119.678 119.950 -0.488 0.000 2.186 142 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 142 F C 2.967 178.626 175.800 -0.234 0.000 1.090 142 F CA 1.519 59.311 58.000 -0.346 0.000 1.307 142 F CB -0.296 38.496 39.000 -0.346 0.000 1.019 142 F HN 0.272 nan 8.300 nan 0.000 0.489 143 S N -0.588 115.080 115.700 -0.054 0.000 2.356 143 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 143 S C 2.330 176.935 174.600 0.008 0.000 1.032 143 S CA 1.878 60.054 58.200 -0.040 0.000 1.005 143 S CB -0.505 62.653 63.200 -0.070 0.000 0.867 143 S HN 0.304 nan 8.310 nan 0.000 0.449 144 S N 1.123 116.787 115.700 -0.060 0.000 2.356 144 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 144 S C 2.056 176.726 174.600 0.116 0.000 1.032 144 S CA 1.532 59.726 58.200 -0.010 0.000 1.005 144 S CB -0.736 62.327 63.200 -0.228 0.000 0.867 144 S HN 0.705 nan 8.310 nan 0.000 0.449 145 V N 0.838 120.727 119.914 -0.041 0.000 2.515 145 V HA 0.027 4.147 4.120 -0.000 0.000 0.250 145 V C 2.253 178.363 176.094 0.028 0.000 1.058 145 V CA 1.796 64.080 62.300 -0.026 0.000 1.064 145 V CB -1.723 30.008 31.823 -0.153 0.000 0.675 145 V HN 0.421 nan 8.190 nan 0.000 0.461 146 G N 0.253 109.076 108.800 0.038 0.000 2.421 146 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 146 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 146 G C 1.731 176.681 174.900 0.082 0.000 1.171 146 G CA 1.322 46.459 45.100 0.062 0.000 0.775 146 G HN 0.859 nan 8.290 nan 0.000 0.543 147 A N 0.455 123.352 122.820 0.127 0.000 1.898 147 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 147 A C 2.448 180.072 177.584 0.068 0.000 1.181 147 A CA 1.226 53.337 52.037 0.123 0.000 0.620 147 A CB -0.400 18.740 19.000 0.233 0.000 0.819 147 A HN 0.346 nan 8.150 nan 0.000 0.442 148 L N -0.710 120.577 121.223 0.107 0.000 2.046 148 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 148 L C 2.567 179.446 176.870 0.015 0.000 1.077 148 L CA 1.661 56.535 54.840 0.057 0.000 0.747 148 L CB -0.564 41.559 42.059 0.107 0.000 0.896 148 L HN 0.458 nan 8.230 nan 0.000 0.432 149 E N -0.096 120.117 120.200 0.021 0.000 2.110 149 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 149 E C 2.224 178.802 176.600 -0.036 0.000 0.988 149 E CA 1.049 57.449 56.400 -0.000 0.000 0.804 149 E CB -0.310 29.403 29.700 0.022 0.000 0.745 149 E HN 0.564 nan 8.360 nan 0.000 0.458 150 G N 0.882 109.670 108.800 -0.020 0.000 2.421 150 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 150 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 150 G C 1.520 176.333 174.900 -0.144 0.000 1.171 150 G CA 0.409 45.478 45.100 -0.052 0.000 0.775 150 G HN 0.087 nan 8.290 nan 0.000 0.543 151 Q N -0.265 119.478 119.800 -0.095 0.000 2.167 151 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 151 Q C 2.539 178.471 176.000 -0.113 0.000 0.970 151 Q CA 0.584 56.328 55.803 -0.098 0.000 0.855 151 Q CB -0.556 28.146 28.738 -0.060 0.000 0.911 151 Q HN 0.476 nan 8.270 nan 0.000 0.438 152 L N 1.318 122.482 121.223 -0.098 0.000 2.056 152 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 152 L C 2.263 179.048 176.870 -0.141 0.000 1.078 152 L CA 1.860 56.648 54.840 -0.087 0.000 0.749 152 L CB -0.453 41.575 42.059 -0.052 0.000 0.901 152 L HN 0.007 nan 8.230 nan 0.000 0.433 153 K N 0.139 120.402 120.400 -0.229 0.000 2.057 153 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 153 K C 2.244 178.605 176.600 -0.399 0.000 1.049 153 K CA 1.899 57.980 56.287 -0.343 0.000 0.931 153 K CB -0.332 31.841 32.500 -0.545 0.000 0.714 153 K HN 0.305 nan 8.250 nan 0.000 0.440 154 K N 0.225 120.362 120.400 -0.438 0.000 2.057 154 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 154 K C 2.093 178.622 176.600 -0.118 0.000 1.049 154 K CA 1.667 57.797 56.287 -0.262 0.000 0.931 154 K CB -0.073 32.340 32.500 -0.145 0.000 0.714 154 K HN 0.133 nan 8.250 nan 0.000 0.440 155 K N -0.490 119.849 120.400 -0.102 0.000 2.186 155 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 155 K C 1.472 178.044 176.600 -0.048 0.000 1.052 155 K CA 1.575 57.828 56.287 -0.056 0.000 0.965 155 K CB 0.304 32.779 32.500 -0.042 0.000 0.746 155 K HN 0.255 nan 8.250 nan 0.000 0.457 156 T N -4.589 109.928 114.554 -0.062 0.000 3.003 156 T HA 0.250 4.600 4.350 -0.000 0.000 0.261 156 T C 1.210 175.882 174.700 -0.046 0.000 1.003 156 T CA 0.398 62.472 62.100 -0.043 0.000 0.917 156 T CB 0.846 69.693 68.868 -0.035 0.000 1.084 156 T HN 0.284 nan 8.240 nan 0.000 0.522 157 G N 1.678 110.433 108.800 -0.074 0.000 2.184 157 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 157 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 157 G C -0.041 174.826 174.900 -0.056 0.000 0.975 157 G CA 0.182 45.245 45.100 -0.062 0.000 0.642 157 G HN 0.606 nan 8.290 nan 0.000 0.536 158 K N -0.248 120.115 120.400 -0.061 0.000 2.182 158 K HA 0.681 5.001 4.320 -0.000 0.000 0.262 158 K C -0.580 175.989 176.600 -0.052 0.000 0.957 158 K CA -1.022 55.241 56.287 -0.040 0.000 0.842 158 K CB 2.168 34.654 32.500 -0.022 0.000 1.099 158 K HN 0.250 nan 8.250 nan 0.000 0.438 159 L N 5.129 126.337 121.223 -0.025 0.000 2.287 159 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 159 L C -1.034 175.840 176.870 0.007 0.000 1.022 159 L CA -0.350 54.482 54.840 -0.013 0.000 0.814 159 L CB 0.461 42.530 42.059 0.018 0.000 1.217 159 L HN 0.576 nan 8.230 nan 0.000 0.420 160 L N 1.810 123.038 121.223 0.007 0.000 2.518 160 L HA 0.674 5.014 4.340 -0.000 0.000 0.257 160 L C -1.002 175.881 176.870 0.020 0.000 0.980 160 L CA -1.060 53.791 54.840 0.017 0.000 0.837 160 L CB 1.751 43.818 42.059 0.014 0.000 1.410 160 L HN 0.336 nan 8.230 nan 0.000 0.410 161 N N 2.251 120.967 118.700 0.026 0.000 2.468 161 N HA 0.456 5.196 4.740 -0.000 0.000 0.265 161 N C -0.679 174.838 175.510 0.010 0.000 1.199 161 N CA 0.077 53.140 53.050 0.022 0.000 0.928 161 N CB 1.241 39.747 38.487 0.032 0.000 1.059 161 N HN 0.536 nan 8.380 nan 0.000 0.467 162 L N 0.188 121.405 121.223 -0.010 0.000 2.365 162 L HA 0.329 4.669 4.340 -0.000 0.000 0.267 162 L C 0.961 177.788 176.870 -0.071 0.000 1.033 162 L CA -0.801 54.029 54.840 -0.016 0.000 0.802 162 L CB 1.166 43.220 42.059 -0.009 0.000 1.267 162 L HN 0.381 nan 8.230 nan 0.000 0.457 163 S N 1.912 117.570 115.700 -0.070 0.000 2.400 163 S HA 0.257 4.727 4.470 -0.000 0.000 0.295 163 S C -1.504 172.904 174.600 -0.320 0.000 1.113 163 S CA -1.488 56.619 58.200 -0.155 0.000 1.064 163 S CB 0.629 63.775 63.200 -0.090 0.000 0.990 163 S HN 0.357 nan 8.310 nan 0.000 0.502 164 P HA -0.081 nan 4.420 nan 0.000 0.222 164 P C 1.214 178.186 177.300 -0.547 0.000 1.153 164 P CA 0.582 63.242 63.100 -0.733 0.000 0.798 164 P CB 0.274 31.096 31.700 -1.464 0.000 0.796 165 Q N 1.171 120.752 119.800 -0.365 0.000 2.124 165 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 165 Q C 2.195 177.777 176.000 -0.697 0.000 0.977 165 Q CA 1.858 57.459 55.803 -0.338 0.000 0.850 165 Q CB -1.210 27.403 28.738 -0.209 0.000 0.901 165 Q HN 0.255 nan 8.270 nan 0.000 0.429 166 N N -1.218 116.913 118.700 -0.949 0.000 2.104 166 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 166 N C 1.553 176.833 175.510 -0.383 0.000 1.024 166 N CA 1.228 53.791 53.050 -0.811 0.000 0.853 166 N CB -0.053 38.249 38.487 -0.310 0.000 1.008 166 N HN 0.282 nan 8.380 nan 0.000 0.424 167 L N 0.074 121.089 121.223 -0.347 0.000 2.044 167 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 167 L C 2.401 179.185 176.870 -0.143 0.000 1.075 167 L CA 0.576 55.254 54.840 -0.271 0.000 0.747 167 L CB -0.541 41.341 42.059 -0.295 0.000 0.903 167 L HN 0.070 nan 8.230 nan 0.000 0.435 168 V N 0.329 120.093 119.914 -0.251 0.000 2.282 168 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 168 V C 2.020 178.130 176.094 0.027 0.000 1.057 168 V CA 2.160 64.442 62.300 -0.030 0.000 1.032 168 V CB -0.515 31.249 31.823 -0.099 0.000 0.645 168 V HN 0.479 nan 8.190 nan 0.000 0.447 169 D N -1.342 119.020 120.400 -0.064 0.000 2.249 169 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 169 D C 1.815 178.093 176.300 -0.036 0.000 0.962 169 D CA 1.225 55.223 54.000 -0.003 0.000 0.860 169 D CB -0.125 40.732 40.800 0.096 0.000 0.955 169 D HN 0.502 nan 8.370 nan 0.000 0.505 170 c N 0.224 118.723 118.600 -0.169 0.000 3.065 170 c HA 0.213 4.783 4.570 -0.000 0.000 0.285 170 c C 1.045 174.822 174.090 -0.520 0.000 1.257 170 c CA -0.432 55.712 56.329 -0.307 0.000 1.691 170 c CB 0.267 42.554 42.510 -0.370 0.000 2.089 170 c HN -0.036 nan 8.230 nan 0.000 0.630 171 V N 3.388 123.029 119.914 -0.455 0.000 2.287 171 V HA 0.074 4.194 4.120 -0.000 0.000 0.246 171 V C 1.529 177.525 176.094 -0.163 0.000 1.165 171 V CA 0.780 62.882 62.300 -0.331 0.000 1.088 171 V CB -0.212 31.502 31.823 -0.181 0.000 1.242 171 V HN 0.686 nan 8.190 nan 0.000 0.497 172 S N 2.301 117.935 115.700 -0.111 0.000 2.442 172 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 172 S C 1.446 176.002 174.600 -0.073 0.000 1.007 172 S CA 0.797 58.957 58.200 -0.066 0.000 0.965 172 S CB -0.085 63.099 63.200 -0.026 0.000 0.773 172 S HN 0.675 nan 8.310 nan 0.000 0.504 173 E N 1.640 121.791 120.200 -0.082 0.000 2.347 173 E HA 0.162 4.512 4.350 -0.000 0.000 0.196 173 E C 0.285 176.800 176.600 -0.143 0.000 1.008 173 E CA 0.265 56.616 56.400 -0.082 0.000 0.852 173 E CB -0.246 29.419 29.700 -0.057 0.000 0.783 173 E HN 0.553 nan 8.360 nan 0.000 0.505 174 N N 0.536 119.092 118.700 -0.240 0.000 2.566 174 N HA 0.033 4.773 4.740 -0.000 0.000 0.299 174 N C -0.064 175.269 175.510 -0.294 0.000 1.277 174 N CA -0.283 52.516 53.050 -0.417 0.000 0.965 174 N CB 0.489 38.447 38.487 -0.882 0.000 1.142 174 N HN -0.169 nan 8.380 nan 0.000 0.596 175 D N -0.887 119.308 120.400 -0.341 0.000 2.643 175 D HA 0.304 4.944 4.640 -0.000 0.000 0.244 175 D C 0.922 177.200 176.300 -0.038 0.000 1.257 175 D CA -0.016 53.886 54.000 -0.164 0.000 0.831 175 D CB -0.393 40.308 40.800 -0.167 0.000 1.043 175 D HN 0.699 nan 8.370 nan 0.000 0.488 176 G N 0.200 109.032 108.800 0.053 0.000 2.651 176 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.315 176 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.315 176 G C 1.407 176.492 174.900 0.308 0.000 1.258 176 G CA 0.416 45.647 45.100 0.219 0.000 1.002 176 G HN 0.422 nan 8.290 nan 0.000 0.551 177 c N 2.012 120.719 118.600 0.178 0.000 2.511 177 c HA 0.414 4.984 4.570 -0.000 0.000 0.277 177 c C 2.541 176.716 174.090 0.142 0.000 1.451 177 c CA 0.916 57.346 56.329 0.168 0.000 1.735 177 c CB -1.334 41.233 42.510 0.095 0.000 1.704 177 c HN 1.050 nan 8.230 nan 0.000 0.571 178 G N -0.506 108.357 108.800 0.105 0.000 3.088 178 G HA2 0.489 4.449 3.960 -0.000 0.000 0.217 178 G HA3 0.489 4.449 3.960 -0.000 0.000 0.217 178 G C 0.633 175.535 174.900 0.004 0.000 1.159 178 G CA 0.788 45.912 45.100 0.039 0.000 0.760 178 G HN 0.825 nan 8.290 nan 0.000 0.550 179 G N -2.035 106.806 108.800 0.068 0.000 2.479 179 G HA2 0.516 4.476 3.960 -0.000 0.000 0.686 179 G HA3 0.516 4.476 3.960 -0.000 0.000 0.686 179 G C -0.170 174.268 174.900 -0.770 0.000 1.295 179 G CA -0.304 44.727 45.100 -0.115 0.000 0.922 179 G HN 1.661 nan 8.290 nan 0.000 0.582 180 G N -1.778 106.292 108.800 -1.217 0.000 2.338 180 G HA2 0.636 4.596 3.960 -0.000 0.000 0.295 180 G HA3 0.636 4.596 3.960 -0.000 0.000 0.295 180 G C -1.641 172.595 174.900 -1.106 0.000 1.461 180 G CA -0.542 43.641 45.100 -1.529 0.000 0.817 180 G HN 1.167 nan 8.290 nan 0.000 0.556 181 Y N 0.390 120.320 120.300 -0.617 0.000 2.308 181 Y HA 0.454 5.004 4.550 0.000 0.000 0.329 181 Y C 1.883 177.586 175.900 -0.329 0.000 1.111 181 Y CA -0.580 57.308 58.100 -0.354 0.000 1.179 181 Y CB 1.836 40.127 38.460 -0.282 0.000 1.201 181 Y HN 0.446 nan 8.280 nan 0.000 0.483 182 M N 0.549 120.086 119.600 -0.106 0.000 2.213 182 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 182 M C 2.093 177.934 176.300 -0.766 0.000 1.062 182 M CA 1.929 56.992 55.300 -0.395 0.000 1.105 182 M CB -0.695 31.711 32.600 -0.325 0.000 1.385 182 M HN 0.841 nan 8.290 nan 0.000 0.417 183 T N -1.901 112.408 114.554 -0.408 0.000 2.788 183 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 183 T C 1.780 176.174 174.700 -0.510 0.000 1.044 183 T CA 1.508 63.307 62.100 -0.501 0.000 1.139 183 T CB -0.531 68.193 68.868 -0.240 0.000 0.867 183 T HN 0.263 nan 8.240 nan 0.000 0.454 184 N N 1.982 120.515 118.700 -0.278 0.000 2.244 184 N HA 0.146 4.886 4.740 -0.000 0.000 0.183 184 N C 2.165 177.591 175.510 -0.139 0.000 1.016 184 N CA 1.265 54.212 53.050 -0.171 0.000 0.866 184 N CB -0.674 37.736 38.487 -0.128 0.000 0.980 184 N HN 0.632 nan 8.380 nan 0.000 0.430 185 A N 0.444 123.131 122.820 -0.222 0.000 1.873 185 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 185 A C 1.795 179.363 177.584 -0.027 0.000 1.186 185 A CA 0.932 52.913 52.037 -0.093 0.000 0.616 185 A CB -0.753 18.157 19.000 -0.149 0.000 0.823 185 A HN 0.132 nan 8.150 nan 0.000 0.442 186 F N 0.134 120.006 119.950 -0.129 0.000 2.134 186 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 186 F C 2.553 178.307 175.800 -0.076 0.000 1.097 186 F CA 1.165 59.070 58.000 -0.158 0.000 1.264 186 F CB -1.101 37.662 39.000 -0.396 0.000 1.001 186 F HN 0.393 nan 8.300 nan 0.000 0.479 187 Q N -0.581 119.234 119.800 0.026 0.000 2.061 187 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 187 Q C 2.336 178.414 176.000 0.129 0.000 0.984 187 Q CA 1.999 57.902 55.803 0.167 0.000 0.846 187 Q CB -0.616 28.194 28.738 0.120 0.000 0.902 187 Q HN 0.518 nan 8.270 nan 0.000 0.421 188 Y N 0.399 120.702 120.300 0.005 0.000 2.128 188 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 188 Y C 1.946 177.836 175.900 -0.017 0.000 1.154 188 Y CA 1.764 59.855 58.100 -0.014 0.000 1.149 188 Y CB -0.493 37.949 38.460 -0.029 0.000 0.976 188 Y HN -0.030 nan 8.280 nan 0.000 0.505 189 V N 1.280 121.110 119.914 -0.141 0.000 2.332 189 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 189 V C 2.485 178.457 176.094 -0.204 0.000 1.055 189 V CA 2.335 64.491 62.300 -0.241 0.000 1.038 189 V CB -0.980 30.871 31.823 0.047 0.000 0.651 189 V HN 0.572 nan 8.190 nan 0.000 0.450 190 Q N 0.475 120.239 119.800 -0.060 0.000 1.993 190 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 190 Q C 2.432 178.380 176.000 -0.087 0.000 0.984 190 Q CA 2.275 58.062 55.803 -0.026 0.000 0.837 190 Q CB -0.229 28.552 28.738 0.072 0.000 0.902 190 Q HN 0.605 nan 8.270 nan 0.000 0.423 191 K N -0.031 120.309 120.400 -0.099 0.000 2.097 191 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 191 K C 1.719 178.206 176.600 -0.189 0.000 1.049 191 K CA 1.640 57.865 56.287 -0.105 0.000 0.933 191 K CB -0.116 32.350 32.500 -0.056 0.000 0.717 191 K HN 0.167 nan 8.250 nan 0.000 0.442 192 N N 0.334 118.800 118.700 -0.390 0.000 2.457 192 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 192 N C -0.396 174.920 175.510 -0.324 0.000 1.050 192 N CA 0.463 53.214 53.050 -0.499 0.000 0.906 192 N CB 0.298 38.115 38.487 -1.117 0.000 0.968 192 N HN 0.125 nan 8.380 nan 0.000 0.445 193 R N -1.839 118.529 120.500 -0.221 0.000 3.854 193 R HA -0.096 4.244 4.340 -0.000 0.000 0.352 193 R C 0.084 176.346 176.300 -0.064 0.000 1.156 193 R CA 0.819 56.859 56.100 -0.100 0.000 0.917 193 R CB -2.267 28.007 30.300 -0.043 0.000 1.471 193 R HN 0.453 nan 8.270 nan 0.000 0.521 194 G N -0.422 108.295 108.800 -0.139 0.000 2.350 194 G HA2 0.353 4.313 3.960 -0.000 0.000 0.304 194 G HA3 0.353 4.313 3.960 -0.000 0.000 0.304 194 G C -1.449 173.438 174.900 -0.021 0.000 1.421 194 G CA -0.370 44.721 45.100 -0.016 0.000 0.934 194 G HN 0.141 nan 8.290 nan 0.000 0.632 195 I N 0.068 120.727 120.570 0.148 0.000 2.730 195 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 195 I C -1.019 175.277 176.117 0.298 0.000 1.089 195 I CA -1.028 60.415 61.300 0.239 0.000 1.041 195 I CB 2.029 40.119 38.000 0.149 0.000 1.235 195 I HN 0.502 nan 8.210 nan 0.000 0.423 196 D N 4.012 124.627 120.400 0.358 0.000 2.358 196 D HA 0.249 4.889 4.640 -0.000 0.000 0.244 196 D C -0.127 176.254 176.300 0.134 0.000 1.163 196 D CA 0.091 54.230 54.000 0.231 0.000 0.945 196 D CB 1.506 42.477 40.800 0.284 0.000 1.152 196 D HN 0.577 nan 8.370 nan 0.000 0.451 197 S N -0.015 115.743 115.700 0.096 0.000 2.614 197 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 197 S C 1.129 175.774 174.600 0.074 0.000 1.303 197 S CA -0.549 57.689 58.200 0.064 0.000 1.000 197 S CB 1.666 64.894 63.200 0.047 0.000 0.935 197 S HN 0.459 nan 8.310 nan 0.000 0.551 198 E N 0.998 121.228 120.200 0.049 0.000 2.085 198 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 198 E C 1.067 177.718 176.600 0.085 0.000 0.994 198 E CA 2.013 58.447 56.400 0.056 0.000 0.801 198 E CB -0.570 29.153 29.700 0.039 0.000 0.743 198 E HN 0.710 nan 8.360 nan 0.000 0.453 199 D N -0.090 120.350 120.400 0.066 0.000 2.149 199 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 199 D C 1.648 177.983 176.300 0.060 0.000 0.990 199 D CA 1.771 55.806 54.000 0.058 0.000 0.839 199 D CB -0.430 40.394 40.800 0.039 0.000 0.948 199 D HN 0.378 nan 8.370 nan 0.000 0.460 200 A N -1.423 121.437 122.820 0.067 0.000 2.123 200 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 200 A C 0.636 178.277 177.584 0.095 0.000 1.152 200 A CA 0.346 52.412 52.037 0.048 0.000 0.728 200 A CB -0.117 18.897 19.000 0.023 0.000 0.814 200 A HN 0.387 nan 8.150 nan 0.000 0.464 201 Y N 0.669 120.974 120.300 0.009 0.000 2.516 201 Y HA 0.234 4.784 4.550 -0.000 0.000 0.329 201 Y C -2.795 173.125 175.900 0.033 0.000 1.095 201 Y CA -2.582 55.530 58.100 0.020 0.000 1.213 201 Y CB 1.486 39.969 38.460 0.039 0.000 1.109 201 Y HN 0.135 nan 8.280 nan 0.000 0.630 202 P HA -0.104 nan 4.420 nan 0.000 0.269 202 P C -0.862 176.563 177.300 0.209 0.000 1.209 202 P CA 0.356 63.572 63.100 0.194 0.000 0.776 202 P CB 1.014 32.792 31.700 0.130 0.000 0.876 203 Y N 3.436 123.759 120.300 0.038 0.000 2.377 203 Y HA 0.196 4.746 4.550 -0.000 0.000 0.330 203 Y C 1.164 177.093 175.900 0.048 0.000 1.108 203 Y CA 0.124 58.231 58.100 0.012 0.000 1.308 203 Y CB 0.613 39.090 38.460 0.028 0.000 1.216 203 Y HN 0.207 nan 8.280 nan 0.000 0.518 204 V N 2.019 121.613 119.914 -0.533 0.000 3.432 204 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 204 V C 0.974 176.730 176.094 -0.563 0.000 1.464 204 V CA 0.242 62.306 62.300 -0.392 0.000 1.046 204 V CB 0.066 31.786 31.823 -0.171 0.000 0.887 204 V HN 1.299 nan 8.190 nan 0.000 0.441 205 G N 0.379 108.467 108.800 -1.186 0.000 2.176 205 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 205 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 205 G C -0.094 174.652 174.900 -0.258 0.000 1.024 205 G CA 0.956 45.656 45.100 -0.666 0.000 0.755 205 G HN 1.113 nan 8.290 nan 0.000 0.507 206 Q N -0.911 118.749 119.800 -0.233 0.000 2.479 206 Q HA 0.432 4.772 4.340 -0.000 0.000 0.276 206 Q C -0.753 175.208 176.000 -0.065 0.000 0.989 206 Q CA -0.749 54.997 55.803 -0.095 0.000 0.864 206 Q CB 1.117 29.809 28.738 -0.077 0.000 1.444 206 Q HN 0.341 nan 8.270 nan 0.000 0.388 207 E N 2.026 122.218 120.200 -0.014 0.000 2.384 207 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 207 E C -0.859 175.748 176.600 0.013 0.000 1.012 207 E CA 0.466 56.871 56.400 0.009 0.000 0.901 207 E CB 0.725 30.442 29.700 0.029 0.000 0.967 207 E HN 0.463 nan 8.360 nan 0.000 0.435 208 E N 1.745 121.967 120.200 0.037 0.000 2.370 208 E HA 0.342 4.692 4.350 -0.000 0.000 0.259 208 E C -0.768 175.873 176.600 0.068 0.000 0.947 208 E CA -1.012 55.419 56.400 0.052 0.000 0.809 208 E CB 1.410 31.159 29.700 0.081 0.000 1.300 208 E HN 0.337 nan 8.360 nan 0.000 0.419 209 S N 0.382 116.118 115.700 0.060 0.000 2.579 209 S HA 0.009 4.479 4.470 -0.000 0.000 0.275 209 S C -0.045 174.620 174.600 0.108 0.000 1.345 209 S CA -0.664 57.573 58.200 0.061 0.000 1.031 209 S CB 0.644 63.867 63.200 0.038 0.000 0.892 209 S HN 0.578 nan 8.310 nan 0.000 0.529 210 c N 4.084 122.752 118.600 0.113 0.000 2.651 210 c HA 0.267 4.837 4.570 -0.000 0.000 0.410 210 c C 0.714 174.901 174.090 0.161 0.000 1.372 210 c CA -0.073 56.366 56.329 0.184 0.000 1.707 210 c CB -1.892 40.707 42.510 0.149 0.000 2.501 210 c HN 0.815 nan 8.230 nan 0.000 0.598 211 M N 6.636 126.335 119.600 0.166 0.000 2.876 211 M HA 0.138 4.618 4.480 -0.000 0.000 0.367 211 M C -0.380 175.799 176.300 -0.203 0.000 1.242 211 M CA -0.302 54.913 55.300 -0.140 0.000 0.889 211 M CB 0.076 32.431 32.600 -0.409 0.000 1.353 211 M HN 0.829 nan 8.290 nan 0.000 0.511 212 Y N 2.164 122.526 120.300 0.103 0.000 2.721 212 Y HA 0.003 4.553 4.550 -0.000 0.000 0.329 212 Y C 0.147 176.077 175.900 0.050 0.000 1.211 212 Y CA 0.528 58.748 58.100 0.200 0.000 1.512 212 Y CB 0.334 38.961 38.460 0.278 0.000 1.249 212 Y HN 0.269 nan 8.280 nan 0.000 0.549 213 N N 9.268 127.577 118.700 -0.652 0.000 2.485 213 N HA 0.230 4.970 4.740 -0.000 0.000 0.243 213 N C -2.029 172.982 175.510 -0.830 0.000 0.987 213 N CA -2.575 50.145 53.050 -0.550 0.000 0.940 213 N CB 1.458 39.757 38.487 -0.314 0.000 1.122 213 N HN 0.414 nan 8.380 nan 0.000 0.509 214 P HA -0.092 nan 4.420 nan 0.000 0.218 214 P C 0.792 177.990 177.300 -0.171 0.000 1.148 214 P CA 1.300 64.197 63.100 -0.338 0.000 0.822 214 P CB 0.280 31.948 31.700 -0.053 0.000 0.784 215 T N -0.782 113.680 114.554 -0.154 0.000 3.035 215 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 215 T C 1.848 176.501 174.700 -0.077 0.000 1.109 215 T CA 1.356 63.406 62.100 -0.085 0.000 1.119 215 T CB -0.680 68.146 68.868 -0.070 0.000 0.900 215 T HN 0.224 nan 8.240 nan 0.000 0.503 216 G N 0.996 109.723 108.800 -0.122 0.000 3.141 216 G HA2 0.092 4.052 3.960 -0.000 0.000 0.218 216 G HA3 0.092 4.052 3.960 -0.000 0.000 0.218 216 G C 0.365 175.252 174.900 -0.021 0.000 1.170 216 G CA -0.428 44.631 45.100 -0.068 0.000 0.769 216 G HN 0.355 nan 8.290 nan 0.000 0.546 217 K N 0.734 121.124 120.400 -0.016 0.000 2.511 217 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 217 K C 0.857 177.495 176.600 0.062 0.000 1.008 217 K CA 0.430 56.766 56.287 0.081 0.000 1.050 217 K CB 0.593 33.160 32.500 0.111 0.000 0.889 217 K HN 0.041 nan 8.250 nan 0.000 0.484 218 A N 3.222 126.088 122.820 0.077 0.000 2.498 218 A HA 0.442 4.762 4.320 -0.000 0.000 0.238 218 A C -0.299 177.310 177.584 0.042 0.000 1.225 218 A CA 0.447 52.513 52.037 0.049 0.000 0.978 218 A CB 0.629 19.655 19.000 0.043 0.000 1.142 218 A HN 0.737 nan 8.150 nan 0.000 0.552 219 A N -0.379 122.475 122.820 0.057 0.000 2.608 219 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 219 A C -1.069 176.542 177.584 0.044 0.000 1.066 219 A CA -0.621 51.440 52.037 0.040 0.000 0.676 219 A CB 0.959 19.979 19.000 0.034 0.000 1.277 219 A HN 0.122 nan 8.150 nan 0.000 0.413 220 K N -0.750 119.665 120.400 0.026 0.000 2.346 220 K HA 0.761 5.081 4.320 -0.000 0.000 0.238 220 K C -1.368 175.241 176.600 0.015 0.000 1.039 220 K CA -0.626 55.670 56.287 0.016 0.000 0.861 220 K CB 2.239 34.745 32.500 0.009 0.000 1.278 220 K HN 0.802 nan 8.250 nan 0.000 0.460 221 C N 1.527 120.835 119.300 0.013 0.000 2.516 221 C HA 0.392 4.852 4.460 -0.000 0.000 0.338 221 C C 0.202 175.207 174.990 0.025 0.000 1.132 221 C CA -0.638 58.395 59.018 0.026 0.000 1.310 221 C CB 0.354 28.135 27.740 0.068 0.000 1.898 221 C HN 0.978 nan 8.230 nan 0.000 0.452 222 R N 4.013 124.522 120.500 0.015 0.000 2.427 222 R HA 0.581 4.921 4.340 -0.000 0.000 0.262 222 R C 0.655 176.954 176.300 -0.002 0.000 0.943 222 R CA 0.474 56.577 56.100 0.005 0.000 1.081 222 R CB 0.253 30.550 30.300 -0.004 0.000 1.166 222 R HN 1.137 nan 8.270 nan 0.000 0.534 223 G N 0.692 109.509 108.800 0.028 0.000 2.369 223 G HA2 0.177 4.137 3.960 -0.000 0.000 0.307 223 G HA3 0.177 4.137 3.960 -0.000 0.000 0.307 223 G C -1.832 173.080 174.900 0.020 0.000 1.327 223 G CA -0.710 44.373 45.100 -0.029 0.000 0.963 223 G HN 0.272 nan 8.290 nan 0.000 0.590 224 Y N -2.118 118.098 120.300 -0.140 0.000 2.656 224 Y HA 0.888 5.438 4.550 0.000 0.000 0.334 224 Y C -0.598 175.106 175.900 -0.327 0.000 1.179 224 Y CA -1.560 56.372 58.100 -0.279 0.000 1.050 224 Y CB 1.127 39.458 38.460 -0.214 0.000 1.308 224 Y HN 0.745 nan 8.280 nan 0.000 0.456 225 R N 0.916 121.113 120.500 -0.506 0.000 2.744 225 R HA 0.467 4.807 4.340 -0.000 0.000 0.279 225 R C -1.536 174.522 176.300 -0.403 0.000 0.977 225 R CA -1.093 54.694 56.100 -0.521 0.000 0.906 225 R CB 2.859 32.764 30.300 -0.658 0.000 1.197 225 R HN 0.781 nan 8.270 nan 0.000 0.463 226 E N 2.592 122.692 120.200 -0.166 0.000 2.151 226 E HA 0.279 4.629 4.350 -0.000 0.000 0.275 226 E C -0.058 176.521 176.600 -0.034 0.000 0.936 226 E CA -0.793 55.573 56.400 -0.057 0.000 0.777 226 E CB 1.567 31.268 29.700 0.002 0.000 1.108 226 E HN 0.216 nan 8.360 nan 0.000 0.401 227 I N 3.782 124.365 120.570 0.021 0.000 2.710 227 I HA 0.033 4.203 4.170 -0.000 0.000 0.286 227 I C -1.941 174.200 176.117 0.040 0.000 1.181 227 I CA -2.116 59.225 61.300 0.068 0.000 1.430 227 I CB -0.544 37.510 38.000 0.091 0.000 1.367 227 I HN 0.237 nan 8.210 nan 0.000 0.577 228 P HA -0.029 nan 4.420 nan 0.000 0.260 228 P C 0.027 177.344 177.300 0.029 0.000 1.185 228 P CA 0.067 63.185 63.100 0.030 0.000 0.763 228 P CB 0.250 31.972 31.700 0.036 0.000 0.776 229 E N 3.093 123.304 120.200 0.019 0.000 2.652 229 E HA 0.055 4.405 4.350 -0.000 0.000 0.255 229 E C 1.258 177.874 176.600 0.026 0.000 0.952 229 E CA 0.990 57.401 56.400 0.019 0.000 0.947 229 E CB -0.562 29.146 29.700 0.013 0.000 0.912 229 E HN 0.769 nan 8.360 nan 0.000 0.489 230 G N 4.150 112.967 108.800 0.029 0.000 2.184 230 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 230 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 230 G C 0.226 175.159 174.900 0.054 0.000 0.975 230 G CA 0.307 45.432 45.100 0.041 0.000 0.642 230 G HN 0.632 nan 8.290 nan 0.000 0.536 231 N N 1.094 119.826 118.700 0.053 0.000 2.521 231 N HA 0.285 5.025 4.740 -0.000 0.000 0.236 231 N C 1.258 176.826 175.510 0.097 0.000 1.067 231 N CA 0.049 53.139 53.050 0.067 0.000 0.939 231 N CB 0.370 38.892 38.487 0.058 0.000 1.201 231 N HN 0.557 nan 8.380 nan 0.000 0.511 232 E N 1.906 122.189 120.200 0.138 0.000 2.208 232 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 232 E C 0.997 177.742 176.600 0.242 0.000 0.988 232 E CA 0.870 57.426 56.400 0.259 0.000 0.828 232 E CB 0.421 30.332 29.700 0.351 0.000 0.763 232 E HN 0.555 nan 8.360 nan 0.000 0.478 233 K N 0.621 121.095 120.400 0.123 0.000 2.057 233 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 233 K C 2.188 178.837 176.600 0.082 0.000 1.050 233 K CA 1.051 57.378 56.287 0.066 0.000 0.935 233 K CB -0.064 32.456 32.500 0.034 0.000 0.715 233 K HN 0.017 nan 8.250 nan 0.000 0.439 234 A N 1.351 124.227 122.820 0.093 0.000 1.930 234 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 234 A C 2.077 179.738 177.584 0.128 0.000 1.175 234 A CA 1.041 53.136 52.037 0.097 0.000 0.627 234 A CB -0.448 18.605 19.000 0.089 0.000 0.815 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 L N 0.061 121.370 121.223 0.143 0.000 2.083 235 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 235 L C 2.249 179.275 176.870 0.260 0.000 1.083 235 L CA 2.575 57.493 54.840 0.131 0.000 0.752 235 L CB -0.525 41.507 42.059 -0.045 0.000 0.899 235 L HN 0.459 nan 8.230 nan 0.000 0.433 236 K N -0.680 119.928 120.400 0.347 0.000 2.026 236 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 236 K C 2.278 178.940 176.600 0.104 0.000 1.048 236 K CA 1.418 57.792 56.287 0.146 0.000 0.929 236 K CB -0.109 32.252 32.500 -0.231 0.000 0.713 236 K HN 0.310 nan 8.250 nan 0.000 0.439 237 R N -0.004 120.547 120.500 0.085 0.000 2.081 237 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 237 R C 2.417 178.773 176.300 0.095 0.000 1.131 237 R CA 1.212 57.363 56.100 0.084 0.000 0.960 237 R CB -0.361 29.977 30.300 0.062 0.000 0.856 237 R HN 0.264 nan 8.270 nan 0.000 0.436 238 A N 0.770 123.644 122.820 0.090 0.000 1.877 238 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 238 A C 2.383 179.966 177.584 -0.002 0.000 1.186 238 A CA 1.442 53.470 52.037 -0.015 0.000 0.620 238 A CB -0.605 18.424 19.000 0.048 0.000 0.822 238 A HN 0.113 nan 8.150 nan 0.000 0.443 239 V N -0.108 119.916 119.914 0.183 0.000 2.343 239 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 239 V C 3.057 179.389 176.094 0.397 0.000 1.051 239 V CA 1.999 64.489 62.300 0.315 0.000 1.036 239 V CB -1.254 30.903 31.823 0.557 0.000 0.654 239 V HN 0.631 nan 8.190 nan 0.000 0.451 240 A N -0.031 123.017 122.820 0.379 0.000 1.877 240 A HA -0.253 4.066 4.320 -0.000 0.000 0.216 240 A C 2.418 180.124 177.584 0.203 0.000 1.186 240 A CA 2.211 54.423 52.037 0.292 0.000 0.620 240 A CB -0.488 18.673 19.000 0.269 0.000 0.822 240 A HN 0.511 nan 8.150 nan 0.000 0.443 241 R N -0.843 119.725 120.500 0.113 0.000 2.066 241 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 241 R C 1.886 178.180 176.300 -0.011 0.000 1.122 241 R CA 1.541 57.668 56.100 0.045 0.000 0.974 241 R CB -0.214 30.088 30.300 0.002 0.000 0.871 241 R HN 0.279 nan 8.270 nan 0.000 0.435 242 V N -0.239 119.593 119.914 -0.138 0.000 2.331 242 V HA 0.243 4.363 4.120 -0.000 0.000 0.242 242 V C 1.297 177.261 176.094 -0.216 0.000 1.034 242 V CA 1.384 63.525 62.300 -0.266 0.000 1.027 242 V CB -0.114 31.290 31.823 -0.699 0.000 0.667 242 V HN 0.763 nan 8.190 nan 0.000 0.457 243 G N -0.742 107.896 108.800 -0.270 0.000 2.270 243 G HA2 0.038 3.998 3.960 -0.000 0.000 0.268 243 G HA3 0.038 3.998 3.960 -0.000 0.000 0.268 243 G C -3.240 171.414 174.900 -0.410 0.000 1.312 243 G CA -0.710 43.975 45.100 -0.691 0.000 1.050 243 G HN 0.155 nan 8.290 nan 0.000 0.474 244 P HA 0.405 nan 4.420 nan 0.000 0.264 244 P C -0.279 177.037 177.300 0.027 0.000 1.183 244 P CA -0.032 63.043 63.100 -0.042 0.000 0.763 244 P CB 1.058 32.767 31.700 0.014 0.000 0.807 245 V N 3.248 123.220 119.914 0.097 0.000 2.604 245 V HA 0.250 4.370 4.120 -0.000 0.000 0.305 245 V C 0.179 176.354 176.094 0.134 0.000 1.043 245 V CA -0.512 61.876 62.300 0.147 0.000 0.888 245 V CB 2.034 33.949 31.823 0.153 0.000 0.995 245 V HN 0.419 nan 8.190 nan 0.000 0.429 246 S N 3.370 119.183 115.700 0.189 0.000 2.531 246 S HA 0.555 5.025 4.470 -0.000 0.000 0.279 246 S C -0.134 174.508 174.600 0.070 0.000 1.305 246 S CA -0.414 57.870 58.200 0.139 0.000 1.058 246 S CB 1.074 64.408 63.200 0.223 0.000 0.899 246 S HN 0.899 nan 8.310 nan 0.000 0.493 247 V N -0.289 119.622 119.914 -0.004 0.000 3.078 247 V HA 1.025 5.145 4.120 -0.000 0.000 0.311 247 V C -0.507 175.542 176.094 -0.074 0.000 1.138 247 V CA -1.303 60.968 62.300 -0.049 0.000 1.007 247 V CB 1.550 33.304 31.823 -0.114 0.000 1.045 247 V HN 0.907 nan 8.190 nan 0.000 0.432 248 A N 3.322 126.102 122.820 -0.065 0.000 2.355 248 A HA 1.016 5.336 4.320 -0.000 0.000 0.324 248 A C -0.494 177.050 177.584 -0.067 0.000 1.117 248 A CA -0.569 51.425 52.037 -0.072 0.000 0.785 248 A CB 1.254 20.234 19.000 -0.034 0.000 1.254 248 A HN 1.940 nan 8.150 nan 0.000 0.453 249 I N -1.910 118.613 120.570 -0.078 0.000 3.279 249 I HA 0.616 4.786 4.170 -0.000 0.000 0.315 249 I C -1.346 174.716 176.117 -0.092 0.000 1.187 249 I CA -0.980 60.277 61.300 -0.071 0.000 0.953 249 I CB 2.211 40.160 38.000 -0.086 0.000 1.279 249 I HN 0.451 nan 8.210 nan 0.000 0.465 250 D N 2.493 122.842 120.400 -0.085 0.000 2.380 250 D HA 0.577 5.217 4.640 -0.000 0.000 0.230 250 D C 0.096 176.247 176.300 -0.248 0.000 1.154 250 D CA -0.265 53.677 54.000 -0.095 0.000 0.859 250 D CB 1.541 42.330 40.800 -0.019 0.000 1.045 250 D HN 0.754 nan 8.370 nan 0.000 0.495 251 A N 2.940 125.525 122.820 -0.392 0.000 2.630 251 A HA 0.170 4.490 4.320 -0.000 0.000 0.290 251 A C 1.446 178.844 177.584 -0.310 0.000 1.267 251 A CA 0.056 51.582 52.037 -0.851 0.000 0.950 251 A CB -0.225 18.027 19.000 -1.246 0.000 1.144 251 A HN 0.469 nan 8.150 nan 0.000 0.527 252 S N -0.489 115.146 115.700 -0.108 0.000 2.527 252 S HA 0.220 4.690 4.470 -0.000 0.000 0.222 252 S C 0.603 175.263 174.600 0.100 0.000 0.985 252 S CA -0.094 58.112 58.200 0.010 0.000 0.921 252 S CB -0.520 62.685 63.200 0.009 0.000 0.772 252 S HN 0.428 nan 8.310 nan 0.000 0.529 253 L N 1.942 123.260 121.223 0.158 0.000 2.397 253 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 253 L C 1.657 178.722 176.870 0.325 0.000 1.148 253 L CA -0.414 54.568 54.840 0.237 0.000 0.825 253 L CB 0.478 42.714 42.059 0.295 0.000 1.117 253 L HN 0.128 nan 8.230 nan 0.000 0.456 254 T N -0.283 114.445 114.554 0.290 0.000 2.759 254 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 254 T C 1.928 176.908 174.700 0.466 0.000 1.042 254 T CA 1.785 64.109 62.100 0.372 0.000 1.140 254 T CB -0.077 68.935 68.868 0.239 0.000 0.864 254 T HN 0.870 nan 8.240 nan 0.000 0.455 255 S N 1.154 117.094 115.700 0.401 0.000 2.399 255 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 255 S C 1.795 176.681 174.600 0.475 0.000 1.022 255 S CA 0.791 59.266 58.200 0.460 0.000 0.983 255 S CB -0.826 62.665 63.200 0.486 0.000 0.803 255 S HN 0.517 nan 8.310 nan 0.000 0.480 256 F N 2.350 122.438 119.950 0.231 0.000 2.128 256 F HA 0.071 4.598 4.527 -0.000 0.000 0.295 256 F C 2.638 178.604 175.800 0.278 0.000 1.100 256 F CA 1.365 59.307 58.000 -0.097 0.000 1.260 256 F CB -0.515 38.419 39.000 -0.110 0.000 1.009 256 F HN 0.148 nan 8.300 nan 0.000 0.476 257 Q N -0.733 119.406 119.800 0.564 0.000 2.096 257 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 257 Q C 1.284 177.341 176.000 0.095 0.000 0.982 257 Q CA 1.753 57.817 55.803 0.436 0.000 0.850 257 Q CB -0.370 28.485 28.738 0.195 0.000 0.901 257 Q HN 0.444 nan 8.270 nan 0.000 0.422 258 F N -0.699 119.374 119.950 0.205 0.000 2.668 258 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 258 F C 0.173 175.938 175.800 -0.060 0.000 1.124 258 F CA -0.868 57.167 58.000 0.058 0.000 1.353 258 F CB -0.231 38.801 39.000 0.053 0.000 0.992 258 F HN 0.035 nan 8.300 nan 0.000 0.524 259 Y N 1.233 121.427 120.300 -0.177 0.000 2.702 259 Y HA 0.104 4.654 4.550 -0.000 0.000 0.336 259 Y C 1.399 177.067 175.900 -0.387 0.000 1.235 259 Y CA 0.303 58.225 58.100 -0.296 0.000 1.492 259 Y CB 0.903 39.034 38.460 -0.549 0.000 1.308 259 Y HN 0.176 nan 8.280 nan 0.000 0.589 260 S N 3.244 118.270 115.700 -1.124 0.000 3.019 260 S HA 0.282 4.752 4.470 -0.000 0.000 0.258 260 S C -0.432 173.569 174.600 -0.998 0.000 1.082 260 S CA 0.152 57.847 58.200 -0.843 0.000 0.836 260 S CB 0.256 63.212 63.200 -0.408 0.000 0.834 260 S HN 0.720 nan 8.310 nan 0.000 0.457 261 K N -0.314 119.452 120.400 -1.057 0.000 2.571 261 K HA 0.638 4.958 4.320 -0.000 0.000 0.289 261 K C 0.153 176.631 176.600 -0.203 0.000 1.028 261 K CA -0.578 55.394 56.287 -0.526 0.000 0.895 261 K CB 0.688 33.041 32.500 -0.244 0.000 1.534 261 K HN 0.916 nan 8.250 nan 0.000 0.421 262 G N -0.375 108.445 108.800 0.032 0.000 2.725 262 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 262 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 262 G C -1.182 173.882 174.900 0.274 0.000 1.357 262 G CA -0.439 44.739 45.100 0.131 0.000 0.866 262 G HN 0.691 nan 8.290 nan 0.000 0.548 263 V N 1.145 121.200 119.914 0.235 0.000 2.348 263 V HA 0.407 4.527 4.120 -0.000 0.000 0.270 263 V C 0.309 176.603 176.094 0.334 0.000 1.037 263 V CA -0.385 62.070 62.300 0.259 0.000 0.872 263 V CB 0.895 32.845 31.823 0.210 0.000 1.002 263 V HN 0.820 nan 8.190 nan 0.000 0.464 264 Y N 6.596 127.045 120.300 0.249 0.000 2.632 264 Y HA 0.320 4.870 4.550 -0.000 0.000 0.329 264 Y C -0.687 175.406 175.900 0.321 0.000 1.174 264 Y CA -0.022 58.234 58.100 0.260 0.000 1.469 264 Y CB 0.112 38.636 38.460 0.107 0.000 1.242 264 Y HN 0.630 nan 8.280 nan 0.000 0.540 265 Y N 6.204 126.167 120.300 -0.561 0.000 2.399 265 Y HA 0.366 4.916 4.550 -0.000 0.000 0.327 265 Y C -2.065 173.546 175.900 -0.481 0.000 1.111 265 Y CA -1.349 56.493 58.100 -0.429 0.000 1.047 265 Y CB 1.201 39.590 38.460 -0.118 0.000 1.259 265 Y HN 0.669 nan 8.280 nan 0.000 0.434 266 D N 4.978 124.627 120.400 -1.250 0.000 2.602 266 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 266 D C 0.380 176.228 176.300 -0.754 0.000 1.325 266 D CA -0.254 53.264 54.000 -0.804 0.000 0.952 266 D CB 1.752 42.334 40.800 -0.364 0.000 1.317 266 D HN 0.911 nan 8.370 nan 0.000 0.577 267 E N 1.469 121.276 120.200 -0.656 0.000 2.331 267 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 267 E C 0.728 177.251 176.600 -0.129 0.000 1.008 267 E CA 0.880 57.104 56.400 -0.294 0.000 0.843 267 E CB 0.370 30.026 29.700 -0.073 0.000 0.761 267 E HN 0.219 nan 8.360 nan 0.000 0.507 268 S N -0.361 115.272 115.700 -0.112 0.000 2.562 268 S HA 0.000 4.470 4.470 -0.000 0.000 0.221 268 S C 0.570 175.167 174.600 -0.006 0.000 0.975 268 S CA -0.263 57.919 58.200 -0.030 0.000 0.918 268 S CB -0.105 63.094 63.200 -0.000 0.000 0.772 268 S HN 0.353 nan 8.310 nan 0.000 0.531 269 c N 3.341 121.926 118.600 -0.026 0.000 2.676 269 c HA 0.208 4.777 4.570 -0.000 0.000 0.416 269 c C 0.561 174.668 174.090 0.030 0.000 1.299 269 c CA -0.547 55.800 56.329 0.029 0.000 2.048 269 c CB -0.481 42.057 42.510 0.048 0.000 2.713 269 c HN 0.416 nan 8.230 nan 0.000 0.624 270 N N 2.162 120.884 118.700 0.036 0.000 2.479 270 N HA 0.169 4.909 4.740 -0.000 0.000 0.261 270 N C 0.580 176.111 175.510 0.036 0.000 0.979 270 N CA -0.133 52.936 53.050 0.033 0.000 0.930 270 N CB 1.665 40.167 38.487 0.025 0.000 1.172 270 N HN 0.708 nan 8.380 nan 0.000 0.499 271 S N 1.557 117.283 115.700 0.045 0.000 2.465 271 S HA -0.071 4.399 4.470 -0.000 0.000 0.241 271 S C 0.466 175.085 174.600 0.032 0.000 1.000 271 S CA 0.836 59.063 58.200 0.045 0.000 0.964 271 S CB 0.151 63.384 63.200 0.055 0.000 0.763 271 S HN 0.610 nan 8.310 nan 0.000 0.512 272 D N 0.998 121.414 120.400 0.027 0.000 2.424 272 D HA 0.110 4.750 4.640 -0.000 0.000 0.220 272 D C -0.040 176.270 176.300 0.017 0.000 1.150 272 D CA 0.063 54.076 54.000 0.022 0.000 0.831 272 D CB -0.000 40.813 40.800 0.021 0.000 0.981 272 D HN 0.168 nan 8.370 nan 0.000 0.500 273 N N 1.490 120.198 118.700 0.014 0.000 2.976 273 N HA 0.125 4.865 4.740 -0.000 0.000 0.255 273 N C -0.968 174.540 175.510 -0.003 0.000 1.312 273 N CA -0.244 52.810 53.050 0.006 0.000 0.897 273 N CB 0.019 38.511 38.487 0.007 0.000 1.184 273 N HN -0.029 nan 8.380 nan 0.000 0.497 274 L N 2.559 123.782 121.223 -0.001 0.000 2.334 274 L HA 0.319 4.659 4.340 -0.000 0.000 0.286 274 L C 0.704 177.564 176.870 -0.018 0.000 1.108 274 L CA -0.452 54.382 54.840 -0.010 0.000 0.875 274 L CB 0.145 42.206 42.059 0.003 0.000 1.246 274 L HN 0.464 nan 8.230 nan 0.000 0.439 275 N N -0.401 118.289 118.700 -0.017 0.000 2.181 275 N HA 0.038 4.778 4.740 -0.000 0.000 0.207 275 N C -0.003 175.542 175.510 0.058 0.000 1.182 275 N CA -0.307 52.742 53.050 -0.001 0.000 0.893 275 N CB 0.352 38.836 38.487 -0.006 0.000 1.032 275 N HN 0.488 nan 8.380 nan 0.000 0.513 276 H N 0.150 119.150 119.070 -0.117 0.000 2.771 276 H HA 0.757 5.313 4.556 -0.000 0.000 0.361 276 H C -1.567 173.676 175.328 -0.142 0.000 1.108 276 H CA -1.068 54.895 56.048 -0.142 0.000 1.201 276 H CB 1.752 31.359 29.762 -0.258 0.000 1.681 276 H HN 0.222 nan 8.280 nan 0.000 0.534 277 A N 4.357 126.866 122.820 -0.519 0.000 2.304 277 A HA 0.697 5.017 4.320 -0.000 0.000 0.323 277 A C -0.550 176.701 177.584 -0.556 0.000 1.195 277 A CA 0.089 51.898 52.037 -0.380 0.000 0.826 277 A CB 0.152 19.061 19.000 -0.153 0.000 1.184 277 A HN 0.700 nan 8.150 nan 0.000 0.496 278 V N 0.103 119.810 119.914 -0.346 0.000 3.087 278 V HA 0.869 4.989 4.120 -0.000 0.000 0.311 278 V C -1.046 174.976 176.094 -0.121 0.000 1.333 278 V CA -0.951 61.179 62.300 -0.283 0.000 1.054 278 V CB 1.408 33.077 31.823 -0.257 0.000 1.123 278 V HN 0.963 nan 8.190 nan 0.000 0.473 279 L N 1.237 122.422 121.223 -0.064 0.000 2.381 279 L HA 0.914 5.254 4.340 -0.000 0.000 0.274 279 L C 0.023 176.946 176.870 0.088 0.000 0.988 279 L CA -0.403 54.450 54.840 0.022 0.000 0.824 279 L CB 1.266 43.349 42.059 0.039 0.000 1.263 279 L HN 1.149 nan 8.230 nan 0.000 0.410 280 A N 4.386 127.268 122.820 0.103 0.000 2.279 280 A HA 0.515 4.835 4.320 -0.000 0.000 0.306 280 A C 0.635 178.371 177.584 0.253 0.000 1.300 280 A CA 0.039 52.186 52.037 0.183 0.000 0.925 280 A CB 0.330 19.391 19.000 0.101 0.000 1.152 280 A HN 1.183 nan 8.150 nan 0.000 0.544 281 V N 0.828 120.928 119.914 0.310 0.000 3.542 281 V HA 0.644 4.764 4.120 -0.000 0.000 0.296 281 V C 0.622 176.940 176.094 0.374 0.000 1.364 281 V CA 0.587 63.090 62.300 0.338 0.000 1.118 281 V CB -0.917 31.101 31.823 0.325 0.000 0.972 281 V HN 1.569 nan 8.190 nan 0.000 0.430 282 G N -0.098 108.921 108.800 0.364 0.000 2.333 282 G HA2 0.501 4.461 3.960 -0.000 0.000 0.288 282 G HA3 0.501 4.461 3.960 -0.000 0.000 0.288 282 G C -1.509 173.600 174.900 0.348 0.000 1.286 282 G CA -0.073 45.146 45.100 0.198 0.000 0.865 282 G HN 1.224 nan 8.290 nan 0.000 0.506 283 Y N -2.557 117.817 120.300 0.124 0.000 2.702 283 Y HA 0.858 5.408 4.550 -0.000 0.000 0.336 283 Y C 0.264 176.022 175.900 -0.237 0.000 1.203 283 Y CA -0.334 57.737 58.100 -0.049 0.000 1.072 283 Y CB 0.979 39.271 38.460 -0.280 0.000 1.327 283 Y HN 2.075 nan 8.280 nan 0.000 0.456 284 G N 0.536 109.117 108.800 -0.365 0.000 2.435 284 G HA2 0.456 4.416 3.960 -0.000 0.000 0.228 284 G HA3 0.456 4.416 3.960 -0.000 0.000 0.228 284 G C -2.284 172.191 174.900 -0.709 0.000 1.198 284 G CA -0.245 44.600 45.100 -0.425 0.000 0.948 284 G HN 1.251 nan 8.290 nan 0.000 0.487 285 I N 0.343 120.666 120.570 -0.412 0.000 2.692 285 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 285 I C -1.528 174.629 176.117 0.067 0.000 1.200 285 I CA -0.654 60.533 61.300 -0.188 0.000 1.036 285 I CB 2.197 40.127 38.000 -0.116 0.000 1.258 285 I HN 0.642 nan 8.210 nan 0.000 0.421 286 Q N 7.171 127.082 119.800 0.183 0.000 2.310 286 Q HA 0.402 4.742 4.340 -0.000 0.000 0.270 286 Q C -0.776 175.276 176.000 0.086 0.000 1.025 286 Q CA -0.570 55.325 55.803 0.153 0.000 0.772 286 Q CB 1.518 30.363 28.738 0.179 0.000 1.253 286 Q HN 0.691 nan 8.270 nan 0.000 0.450 287 K N 2.888 123.317 120.400 0.048 0.000 3.035 287 K HA -0.292 4.028 4.320 -0.000 0.000 0.262 287 K C 0.580 177.192 176.600 0.021 0.000 1.024 287 K CA 0.680 56.984 56.287 0.029 0.000 0.748 287 K CB -1.809 30.710 32.500 0.032 0.000 1.247 287 K HN 1.157 nan 8.250 nan 0.000 0.482 288 G N -0.523 108.284 108.800 0.011 0.000 2.179 288 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 288 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 288 G C -0.225 174.669 174.900 -0.010 0.000 0.977 288 G CA 0.437 45.534 45.100 -0.006 0.000 0.641 288 G HN 0.545 nan 8.290 nan 0.000 0.533 289 N N 0.996 119.707 118.700 0.017 0.000 2.457 289 N HA 0.428 5.168 4.740 -0.000 0.000 0.250 289 N C 0.011 175.533 175.510 0.020 0.000 0.982 289 N CA -0.585 52.478 53.050 0.020 0.000 0.941 289 N CB 0.931 39.454 38.487 0.061 0.000 1.120 289 N HN 0.230 nan 8.380 nan 0.000 0.505 290 K N 2.775 123.139 120.400 -0.061 0.000 2.382 290 K HA 0.074 4.394 4.320 -0.000 0.000 0.275 290 K C -0.018 176.514 176.600 -0.113 0.000 1.009 290 K CA 0.148 56.333 56.287 -0.170 0.000 0.970 290 K CB 0.302 32.674 32.500 -0.212 0.000 0.934 290 K HN 0.675 nan 8.250 nan 0.000 0.479 291 H N -0.365 118.618 119.070 -0.144 0.000 2.966 291 H HA 0.341 4.897 4.556 -0.000 0.000 0.330 291 H C -1.399 173.815 175.328 -0.190 0.000 1.292 291 H CA -1.171 54.823 56.048 -0.091 0.000 1.127 291 H CB 0.806 30.604 29.762 0.061 0.000 1.863 291 H HN 0.546 nan 8.280 nan 0.000 0.543 292 W N 0.819 122.376 121.300 0.427 0.000 2.666 292 W HA 0.560 5.220 4.660 -0.000 0.000 0.334 292 W C -0.345 176.395 176.519 0.368 0.000 1.051 292 W CA -0.887 56.675 57.345 0.362 0.000 1.224 292 W CB 1.784 31.393 29.460 0.249 0.000 1.405 292 W HN 0.308 nan 8.180 nan 0.000 0.513 293 I N 5.561 126.478 120.570 0.579 0.000 2.297 293 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 293 I C -0.387 175.956 176.117 0.377 0.000 1.033 293 I CA -0.599 60.921 61.300 0.366 0.000 1.253 293 I CB 0.128 38.281 38.000 0.254 0.000 1.396 293 I HN 0.107 nan 8.210 nan 0.000 0.476 294 I N 6.775 127.549 120.570 0.339 0.000 2.354 294 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 294 I C 0.132 176.395 176.117 0.244 0.000 0.989 294 I CA -0.685 60.775 61.300 0.267 0.000 1.188 294 I CB 1.543 39.659 38.000 0.192 0.000 1.342 294 I HN 0.554 nan 8.210 nan 0.000 0.457 295 K N 5.352 125.813 120.400 0.102 0.000 2.234 295 K HA 0.258 4.578 4.320 -0.000 0.000 0.277 295 K C -0.296 176.143 176.600 -0.268 0.000 1.038 295 K CA -0.394 55.732 56.287 -0.268 0.000 0.888 295 K CB 0.956 33.371 32.500 -0.141 0.000 1.091 295 K HN 0.515 nan 8.250 nan 0.000 0.467 296 N N 0.618 119.107 118.700 -0.351 0.000 2.530 296 N HA 0.215 4.955 4.740 -0.000 0.000 0.283 296 N C -0.530 174.709 175.510 -0.452 0.000 1.238 296 N CA -0.427 52.346 53.050 -0.462 0.000 0.971 296 N CB 1.424 39.488 38.487 -0.705 0.000 1.195 296 N HN 0.547 nan 8.380 nan 0.000 0.583 297 S N -0.649 114.713 115.700 -0.563 0.000 2.751 297 S HA 0.264 4.734 4.470 -0.000 0.000 0.247 297 S C -0.424 174.018 174.600 -0.263 0.000 1.103 297 S CA -0.648 57.247 58.200 -0.509 0.000 1.090 297 S CB -0.467 62.293 63.200 -0.733 0.000 0.928 297 S HN 0.511 nan 8.310 nan 0.000 0.502 298 W N 2.509 123.593 121.300 -0.359 0.000 3.015 298 W HA 0.619 5.279 4.660 -0.000 0.000 0.429 298 W C 1.080 177.528 176.519 -0.119 0.000 0.976 298 W CA -0.506 56.654 57.345 -0.308 0.000 2.086 298 W CB -0.480 28.643 29.460 -0.561 0.000 1.125 298 W HN 0.709 nan 8.180 nan 0.000 0.721 299 G N 0.691 109.534 108.800 0.071 0.000 2.712 299 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.686 299 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.686 299 G C 0.575 175.551 174.900 0.127 0.000 1.321 299 G CA -0.152 44.993 45.100 0.075 0.000 0.813 299 G HN 0.221 nan 8.290 nan 0.000 0.599 300 E N -0.026 120.228 120.200 0.091 0.000 2.338 300 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 300 E C 2.019 178.689 176.600 0.117 0.000 1.007 300 E CA 1.211 57.674 56.400 0.104 0.000 0.849 300 E CB 0.024 29.774 29.700 0.083 0.000 0.774 300 E HN 0.431 nan 8.360 nan 0.000 0.506 301 N N -0.513 118.257 118.700 0.118 0.000 2.422 301 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 301 N C -0.316 175.257 175.510 0.106 0.000 1.080 301 N CA 0.028 53.131 53.050 0.088 0.000 0.893 301 N CB 0.066 38.592 38.487 0.065 0.000 0.973 301 N HN 0.156 nan 8.380 nan 0.000 0.456 302 W N 1.025 122.342 121.300 0.028 0.000 2.251 302 W HA 0.456 5.116 4.660 -0.000 0.000 0.329 302 W C 1.254 177.802 176.519 0.050 0.000 1.234 302 W CA 0.944 58.314 57.345 0.042 0.000 1.228 302 W CB 0.282 29.823 29.460 0.135 0.000 1.135 302 W HN 0.281 nan 8.180 nan 0.000 0.576 303 G N 3.332 111.275 108.800 -1.428 0.000 2.634 303 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.309 303 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.309 303 G C -0.119 174.531 174.900 -0.417 0.000 1.265 303 G CA 0.704 45.094 45.100 -1.183 0.000 0.998 303 G HN 0.906 nan 8.290 nan 0.000 0.551 304 N N 1.643 120.257 118.700 -0.143 0.000 2.699 304 N HA 0.339 5.079 4.740 -0.000 0.000 0.232 304 N C 0.338 175.915 175.510 0.113 0.000 1.027 304 N CA 0.224 53.265 53.050 -0.015 0.000 0.920 304 N CB -0.212 38.312 38.487 0.061 0.000 1.148 304 N HN 0.679 nan 8.380 nan 0.000 0.509 305 K N 1.897 122.348 120.400 0.085 0.000 3.069 305 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 305 K C 0.665 177.415 176.600 0.251 0.000 1.082 305 K CA 0.773 57.156 56.287 0.160 0.000 0.782 305 K CB -1.615 30.987 32.500 0.170 0.000 1.230 305 K HN 0.839 nan 8.250 nan 0.000 0.488 306 G N -1.625 107.301 108.800 0.209 0.000 2.175 306 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 306 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 306 G C -0.116 174.839 174.900 0.093 0.000 0.982 306 G CA 0.478 45.697 45.100 0.199 0.000 0.641 306 G HN 0.310 nan 8.290 nan 0.000 0.527 307 Y N -0.606 119.813 120.300 0.198 0.000 2.602 307 Y HA 0.822 5.372 4.550 -0.000 0.000 0.330 307 Y C 0.442 176.399 175.900 0.095 0.000 1.114 307 Y CA -0.816 57.384 58.100 0.167 0.000 1.182 307 Y CB 1.858 40.377 38.460 0.097 0.000 1.305 307 Y HN 0.265 nan 8.280 nan 0.000 0.502 308 I N 1.745 122.422 120.570 0.178 0.000 2.692 308 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 308 I C -1.949 174.089 176.117 -0.131 0.000 1.200 308 I CA -0.690 60.433 61.300 -0.295 0.000 1.036 308 I CB 1.392 39.009 38.000 -0.638 0.000 1.258 308 I HN 0.462 nan 8.210 nan 0.000 0.421 309 L N 7.615 128.733 121.223 -0.176 0.000 2.265 309 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 309 L C -0.433 176.497 176.870 0.101 0.000 1.058 309 L CA -0.252 54.569 54.840 -0.032 0.000 0.809 309 L CB 1.286 43.233 42.059 -0.187 0.000 1.179 309 L HN 0.543 nan 8.230 nan 0.000 0.429 310 M N 2.674 122.448 119.600 0.290 0.000 2.364 310 M HA 0.479 4.959 4.480 -0.000 0.000 0.334 310 M C 0.244 176.819 176.300 0.459 0.000 1.107 310 M CA -0.625 54.925 55.300 0.417 0.000 0.988 310 M CB 2.063 34.936 32.600 0.454 0.000 1.673 310 M HN 0.662 nan 8.290 nan 0.000 0.441 311 A N 3.021 126.082 122.820 0.401 0.000 2.584 311 A HA 0.101 4.421 4.320 -0.000 0.000 0.239 311 A C -0.040 177.732 177.584 0.314 0.000 1.043 311 A CA 0.592 52.808 52.037 0.298 0.000 0.756 311 A CB -0.003 19.164 19.000 0.279 0.000 0.963 311 A HN 0.899 nan 8.150 nan 0.000 0.511 312 R N 2.110 122.661 120.500 0.085 0.000 2.637 312 R HA 0.419 4.758 4.340 -0.000 0.000 0.291 312 R C 0.297 176.578 176.300 -0.032 0.000 0.963 312 R CA -0.151 55.903 56.100 -0.076 0.000 0.901 312 R CB 0.420 30.276 30.300 -0.739 0.000 1.160 312 R HN 0.972 nan 8.270 nan 0.000 0.457 313 N N 1.514 120.253 118.700 0.065 0.000 2.741 313 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 313 N C -0.842 174.682 175.510 0.023 0.000 1.112 313 N CA 0.842 53.910 53.050 0.030 0.000 0.750 313 N CB -0.391 38.064 38.487 -0.054 0.000 1.119 313 N HN 0.352 nan 8.380 nan 0.000 0.561 314 K N 1.629 122.065 120.400 0.060 0.000 2.805 314 K HA 0.233 4.553 4.320 -0.000 0.000 0.227 314 K C 0.018 176.674 176.600 0.092 0.000 1.207 314 K CA -0.353 55.944 56.287 0.016 0.000 1.153 314 K CB -0.354 32.115 32.500 -0.051 0.000 1.688 314 K HN 0.255 nan 8.250 nan 0.000 0.467 315 N N 2.209 120.958 118.700 0.082 0.000 2.738 315 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 315 N C -1.014 174.569 175.510 0.123 0.000 1.047 315 N CA 1.093 54.199 53.050 0.094 0.000 0.707 315 N CB -1.610 36.931 38.487 0.089 0.000 0.937 315 N HN 0.684 nan 8.380 nan 0.000 0.545 316 N N -2.081 116.705 118.700 0.145 0.000 2.714 316 N HA -0.211 4.529 4.740 -0.000 0.000 0.253 316 N C -0.319 175.289 175.510 0.163 0.000 1.024 316 N CA 1.160 54.302 53.050 0.153 0.000 0.726 316 N CB -1.253 37.297 38.487 0.105 0.000 0.908 316 N HN 0.800 nan 8.380 nan 0.000 0.542 317 A N 0.494 123.446 122.820 0.219 0.000 2.548 317 A HA 0.336 4.656 4.320 -0.000 0.000 0.247 317 A C 1.789 179.494 177.584 0.202 0.000 1.067 317 A CA 0.607 52.790 52.037 0.243 0.000 0.757 317 A CB -0.225 18.988 19.000 0.356 0.000 0.996 317 A HN 1.334 nan 8.150 nan 0.000 0.504 318 c N 0.701 119.393 118.600 0.153 0.000 4.400 318 c HA -0.166 4.404 4.570 -0.000 0.000 0.275 318 c C 1.734 175.866 174.090 0.070 0.000 1.391 318 c CA 0.840 57.239 56.329 0.118 0.000 1.816 318 c CB -2.143 40.472 42.510 0.175 0.000 1.404 318 c HN 2.876 nan 8.230 nan 0.000 0.754 319 G N -0.446 108.397 108.800 0.071 0.000 2.160 319 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.251 319 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 319 G C 0.508 175.413 174.900 0.010 0.000 1.008 319 G CA 0.521 45.645 45.100 0.040 0.000 0.724 319 G HN 1.166 nan 8.290 nan 0.000 0.514 320 I N 0.411 120.986 120.570 0.009 0.000 2.300 320 I HA 0.012 4.182 4.170 -0.000 0.000 0.252 320 I C 2.363 178.387 176.117 -0.154 0.000 1.119 320 I CA 2.869 64.113 61.300 -0.093 0.000 1.384 320 I CB -0.040 37.873 38.000 -0.145 0.000 1.062 320 I HN 0.708 nan 8.210 nan 0.000 0.426 321 A N -0.699 122.075 122.820 -0.077 0.000 2.500 321 A HA 0.254 4.574 4.320 -0.000 0.000 0.267 321 A C 1.456 179.031 177.584 -0.015 0.000 1.290 321 A CA -0.135 51.863 52.037 -0.066 0.000 0.928 321 A CB -0.587 18.403 19.000 -0.017 0.000 1.066 321 A HN 0.404 nan 8.150 nan 0.000 0.516 322 N N -0.538 118.157 118.700 -0.008 0.000 2.415 322 N HA 0.077 4.817 4.740 -0.000 0.000 0.176 322 N C -0.074 175.441 175.510 0.008 0.000 1.042 322 N CA 0.692 53.746 53.050 0.007 0.000 0.902 322 N CB 0.461 38.956 38.487 0.015 0.000 0.986 322 N HN 0.363 nan 8.380 nan 0.000 0.447 323 L N 0.212 121.437 121.223 0.003 0.000 2.613 323 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 323 L C -1.070 175.812 176.870 0.020 0.000 1.453 323 L CA -0.479 54.372 54.840 0.019 0.000 0.725 323 L CB 0.216 42.297 42.059 0.036 0.000 1.013 323 L HN -0.132 nan 8.230 nan 0.000 0.520 324 A N 0.733 123.565 122.820 0.020 0.000 2.324 324 A HA 0.959 5.279 4.320 -0.000 0.000 0.330 324 A C -0.203 177.432 177.584 0.085 0.000 1.165 324 A CA 0.218 52.280 52.037 0.041 0.000 0.813 324 A CB 1.127 20.131 19.000 0.006 0.000 1.197 324 A HN 0.640 nan 8.150 nan 0.000 0.484 325 S N 0.079 115.868 115.700 0.148 0.000 2.588 325 S HA 0.849 5.319 4.470 -0.000 0.000 0.269 325 S C -0.894 173.850 174.600 0.239 0.000 1.157 325 S CA -0.699 57.583 58.200 0.135 0.000 0.824 325 S CB 1.067 64.389 63.200 0.205 0.000 1.126 325 S HN 1.715 nan 8.310 nan 0.000 0.464 326 F N -1.372 118.621 119.950 0.071 0.000 2.601 326 F HA 0.927 5.454 4.527 -0.000 0.000 0.309 326 F C -3.263 172.304 175.800 -0.387 0.000 1.089 326 F CA -2.350 55.566 58.000 -0.139 0.000 0.940 326 F CB 1.355 40.315 39.000 -0.066 0.000 1.273 326 F HN 0.481 nan 8.300 nan 0.000 0.450 327 P HA 0.349 nan 4.420 nan 0.000 0.281 327 P C -1.375 175.889 177.300 -0.059 0.000 1.264 327 P CA -0.501 62.279 63.100 -0.533 0.000 0.824 327 P CB 1.882 33.081 31.700 -0.835 0.000 1.092 328 K N 1.589 121.970 120.400 -0.031 0.000 2.259 328 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 328 K C 0.176 176.775 176.600 -0.002 0.000 0.936 328 K CA -0.593 55.712 56.287 0.031 0.000 0.810 328 K CB 2.134 34.661 32.500 0.045 0.000 1.143 328 K HN 0.587 nan 8.250 nan 0.000 0.427 329 M N 0.000 119.600 119.600 -0.001 0.000 2.572 329 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 329 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 329 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 329 M HN 0.000 nan 8.290 nan 0.000 0.411