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 1m7w_1_D DATA FIRST_RESID 139 DATA SEQUENCE SLPSINALLQ AEVLSQQITS XXXXXXXXIR AKRIASITDV CESMKEQLLV DATA SEQUENCE LVEWAKYIPA FCELLLDDQV ALLRAHAGEH LLLGATKRSM VFKDVLLLGN DATA SEQUENCE DYIVPRHCPE LAEMSRVSIR ILDELVLPFQ ELQIDDNEYA CLKAIIFFDP DATA SEQUENCE DAKGLSDPGK IKRLRSQVQV SLEDYINDRQ YDSRGRFGEL LLLLPTLQSI DATA SEQUENCE TWQMIEQIQF IKLFGMAKID NLLQEMLLG 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 139 S HA 0.000 nan 4.470 nan 0.000 0.327 139 S C 0.000 174.587 174.600 -0.022 0.000 1.055 139 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 139 S CB 0.000 63.201 63.200 0.001 0.000 0.593 140 L N 2.106 123.322 121.223 -0.011 0.000 1.935 140 L HA -0.064 4.276 4.340 0.000 0.000 0.474 140 L C -2.478 174.401 176.870 0.015 0.000 1.002 140 L CA -0.363 54.474 54.840 -0.004 0.000 1.232 140 L CB -1.142 40.888 42.059 -0.049 0.000 1.316 140 L HN 0.397 nan 8.230 nan 0.000 0.686 141 P HA 0.223 nan 4.420 nan 0.000 0.296 141 P C -0.382 176.935 177.300 0.029 0.000 1.295 141 P CA -0.453 62.662 63.100 0.025 0.000 0.754 141 P CB 0.383 32.095 31.700 0.019 0.000 1.311 142 S N -1.437 114.280 115.700 0.027 0.000 2.672 142 S HA 0.293 4.763 4.470 0.000 0.000 0.276 142 S C 1.317 175.940 174.600 0.039 0.000 1.207 142 S CA -0.601 57.617 58.200 0.029 0.000 1.002 142 S CB 0.115 63.329 63.200 0.024 0.000 0.998 142 S HN 0.280 nan 8.310 nan 0.000 0.542 143 I N 1.242 121.832 120.570 0.032 0.000 2.151 143 I HA -0.241 3.929 4.170 0.000 0.000 0.243 143 I C 2.514 178.656 176.117 0.041 0.000 1.080 143 I CA 1.650 62.969 61.300 0.031 0.000 1.339 143 I CB -0.618 37.365 38.000 -0.029 0.000 1.039 143 I HN 0.687 nan 8.210 nan 0.000 0.409 144 N N 0.682 119.397 118.700 0.025 0.000 2.104 144 N HA -0.160 4.580 4.740 0.000 0.000 0.190 144 N C 1.792 177.319 175.510 0.028 0.000 1.024 144 N CA 1.603 54.668 53.050 0.026 0.000 0.853 144 N CB -0.231 38.268 38.487 0.020 0.000 1.008 144 N HN 0.375 nan 8.380 nan 0.000 0.424 145 A N 0.313 123.147 122.820 0.024 0.000 1.940 145 A HA -0.096 4.224 4.320 0.000 0.000 0.219 145 A C 2.238 179.826 177.584 0.007 0.000 1.176 145 A CA 1.032 53.074 52.037 0.008 0.000 0.631 145 A CB -0.705 18.302 19.000 0.011 0.000 0.814 145 A HN 0.304 nan 8.150 nan 0.000 0.446 146 L N -1.073 120.185 121.223 0.060 0.000 2.056 146 L HA -0.132 4.208 4.340 0.000 0.000 0.207 146 L C 2.426 179.435 176.870 0.230 0.000 1.078 146 L CA 0.959 55.889 54.840 0.150 0.000 0.749 146 L CB -0.502 41.703 42.059 0.244 0.000 0.901 146 L HN 0.331 nan 8.230 nan 0.000 0.433 147 L N -0.774 120.543 121.223 0.157 0.000 2.275 147 L HA -0.181 4.159 4.340 0.000 0.000 0.215 147 L C 2.728 179.642 176.870 0.074 0.000 1.119 147 L CA 0.712 55.635 54.840 0.139 0.000 0.790 147 L CB -0.389 41.725 42.059 0.092 0.000 0.919 147 L HN 0.319 nan 8.230 nan 0.000 0.443 148 Q N -0.275 119.538 119.800 0.021 0.000 1.984 148 Q HA -0.061 4.279 4.340 0.000 0.000 0.196 148 Q C 2.571 178.491 176.000 -0.134 0.000 0.975 148 Q CA 1.570 57.342 55.803 -0.051 0.000 0.827 148 Q CB -0.772 27.923 28.738 -0.072 0.000 0.894 148 Q HN 0.444 nan 8.270 nan 0.000 0.438 149 A N 1.543 124.218 122.820 -0.242 0.000 1.940 149 A HA -0.317 4.003 4.320 0.000 0.000 0.221 149 A C 2.054 179.553 177.584 -0.142 0.000 1.190 149 A CA 2.219 53.922 52.037 -0.557 0.000 0.647 149 A CB -0.760 17.935 19.000 -0.508 0.000 0.821 149 A HN 0.525 nan 8.150 nan 0.000 0.457 150 E N -0.542 119.792 120.200 0.222 0.000 2.051 150 E HA -0.141 4.209 4.350 0.000 0.000 0.192 150 E C 1.957 178.605 176.600 0.080 0.000 0.991 150 E CA 1.509 58.071 56.400 0.271 0.000 0.799 150 E CB -0.167 29.656 29.700 0.206 0.000 0.748 150 E HN 0.393 nan 8.360 nan 0.000 0.449 151 V N 1.615 121.543 119.914 0.023 0.000 2.332 151 V HA -0.297 3.823 4.120 0.000 0.000 0.248 151 V C 2.423 178.507 176.094 -0.017 0.000 1.055 151 V CA 1.512 63.809 62.300 -0.004 0.000 1.038 151 V CB -0.563 31.251 31.823 -0.016 0.000 0.651 151 V HN 0.310 nan 8.190 nan 0.000 0.450 152 L N -0.133 121.046 121.223 -0.073 0.000 1.948 152 L HA -0.144 4.196 4.340 0.000 0.000 0.212 152 L C 2.723 179.613 176.870 0.034 0.000 1.074 152 L CA 1.965 56.777 54.840 -0.046 0.000 0.753 152 L CB -1.093 40.882 42.059 -0.141 0.000 0.888 152 L HN 0.299 nan 8.230 nan 0.000 0.432 153 S N -0.239 115.505 115.700 0.073 0.000 2.381 153 S HA -0.353 4.117 4.470 0.000 0.000 0.230 153 S C 1.795 176.453 174.600 0.098 0.000 1.052 153 S CA 1.994 60.290 58.200 0.160 0.000 1.068 153 S CB -0.512 62.834 63.200 0.242 0.000 0.918 153 S HN 0.418 nan 8.310 nan 0.000 0.448 154 Q N 1.745 121.587 119.800 0.070 0.000 2.082 154 Q HA -0.251 4.090 4.340 0.000 0.000 0.211 154 Q C 1.888 177.912 176.000 0.040 0.000 1.002 154 Q CA 2.119 57.948 55.803 0.044 0.000 0.868 154 Q CB -0.913 27.841 28.738 0.027 0.000 0.931 154 Q HN 0.701 nan 8.270 nan 0.000 0.414 155 Q N 0.119 119.941 119.800 0.038 0.000 1.861 155 Q HA -0.194 4.146 4.340 0.000 0.000 0.242 155 Q C 0.912 176.935 176.000 0.039 0.000 1.025 155 Q CA 1.580 57.404 55.803 0.034 0.000 0.886 155 Q CB -0.499 28.260 28.738 0.035 0.000 0.969 155 Q HN 0.603 nan 8.270 nan 0.000 0.418 156 I N 2.092 122.691 120.570 0.049 0.000 3.140 156 I HA -0.352 3.818 4.170 0.000 0.000 0.126 156 I C 0.568 176.707 176.117 0.036 0.000 0.942 156 I CA 0.824 62.152 61.300 0.047 0.000 2.770 156 I CB -2.016 36.015 38.000 0.053 0.000 0.936 156 I HN 0.752 nan 8.210 nan 0.000 0.348 157 T N -2.481 112.091 114.554 0.031 0.000 8.547 157 T HA -0.352 3.998 4.350 0.000 0.000 0.354 157 T C 0.632 175.345 174.700 0.022 0.000 1.814 157 T CA 1.311 63.426 62.100 0.024 0.000 2.663 157 T CB -1.229 67.653 68.868 0.023 0.000 2.776 157 T HN 0.744 nan 8.240 nan 0.000 1.256 168 R N 2.610 123.096 120.500 -0.024 0.000 3.904 168 R HA -0.260 4.081 4.340 0.000 0.000 0.374 168 R C 0.457 176.730 176.300 -0.044 0.000 0.252 168 R CA 1.977 58.066 56.100 -0.020 0.000 1.215 168 R CB -1.772 28.524 30.300 -0.008 0.000 0.955 168 R HN 1.354 nan 8.270 nan 0.000 0.578 169 A N 1.971 124.767 122.820 -0.039 0.000 2.273 169 A HA 0.474 4.794 4.320 0.000 0.000 0.320 169 A C 0.469 178.018 177.584 -0.059 0.000 1.358 169 A CA -0.249 51.763 52.037 -0.042 0.000 0.910 169 A CB 1.156 20.141 19.000 -0.026 0.000 1.159 169 A HN 0.405 nan 8.150 nan 0.000 0.526 170 K N 1.185 121.536 120.400 -0.081 0.000 2.373 170 K HA 0.213 4.533 4.320 0.000 0.000 0.202 170 K C 0.254 176.792 176.600 -0.103 0.000 1.025 170 K CA -0.054 56.170 56.287 -0.105 0.000 1.115 170 K CB -0.152 32.262 32.500 -0.144 0.000 0.858 170 K HN 0.782 nan 8.250 nan 0.000 0.525 171 R N 1.124 121.592 120.500 -0.053 0.000 1.609 171 R HA -0.110 4.230 4.340 0.000 0.000 0.404 171 R C -1.277 175.076 176.300 0.089 0.000 1.220 171 R CA 0.032 56.130 56.100 -0.004 0.000 0.839 171 R CB -1.554 28.709 30.300 -0.061 0.000 2.757 171 R HN 0.191 nan 8.270 nan 0.000 0.495 172 I N 4.304 124.918 120.570 0.075 0.000 2.683 172 I HA 0.098 4.268 4.170 0.000 0.000 0.286 172 I C 1.478 177.666 176.117 0.119 0.000 1.175 172 I CA 0.777 62.122 61.300 0.076 0.000 1.429 172 I CB 0.905 38.919 38.000 0.023 0.000 1.371 172 I HN 0.659 nan 8.210 nan 0.000 0.569 173 A N 5.585 128.447 122.820 0.070 0.000 2.264 173 A HA 0.675 4.995 4.320 0.000 0.000 0.304 173 A C 0.140 177.652 177.584 -0.119 0.000 1.100 173 A CA -0.370 51.606 52.037 -0.102 0.000 0.839 173 A CB 0.837 19.721 19.000 -0.194 0.000 1.121 173 A HN 0.782 nan 8.150 nan 0.000 0.496 174 S N -0.125 115.467 115.700 -0.180 0.000 2.759 174 S HA 0.566 5.036 4.470 0.000 0.000 0.310 174 S C 1.037 175.560 174.600 -0.128 0.000 1.123 174 S CA -0.320 57.808 58.200 -0.120 0.000 0.959 174 S CB 0.216 63.359 63.200 -0.094 0.000 1.172 174 S HN 0.532 nan 8.310 nan 0.000 0.539 175 I N 0.954 121.472 120.570 -0.087 0.000 2.113 175 I HA -0.254 3.916 4.170 0.000 0.000 0.242 175 I C 2.603 178.669 176.117 -0.086 0.000 1.064 175 I CA 1.940 63.198 61.300 -0.071 0.000 1.320 175 I CB -1.269 36.706 38.000 -0.041 0.000 1.028 175 I HN 0.698 nan 8.210 nan 0.000 0.406 176 T N 0.005 114.505 114.554 -0.090 0.000 2.881 176 T HA -0.166 4.184 4.350 0.000 0.000 0.270 176 T C 1.278 175.892 174.700 -0.143 0.000 1.068 176 T CA 1.774 63.818 62.100 -0.092 0.000 1.131 176 T CB -0.463 68.359 68.868 -0.076 0.000 0.871 176 T HN 0.424 nan 8.240 nan 0.000 0.479 177 D N 0.769 121.030 120.400 -0.232 0.000 2.091 177 D HA -0.052 4.589 4.640 0.000 0.000 0.199 177 D C 2.238 178.390 176.300 -0.246 0.000 0.980 177 D CA 0.708 54.473 54.000 -0.392 0.000 0.831 177 D CB -0.425 39.938 40.800 -0.728 0.000 0.987 177 D HN 0.148 nan 8.370 nan 0.000 0.460 178 V N 0.831 120.638 119.914 -0.179 0.000 2.282 178 V HA -0.319 3.801 4.120 0.000 0.000 0.249 178 V C 2.442 178.495 176.094 -0.069 0.000 1.057 178 V CA 1.531 63.771 62.300 -0.099 0.000 1.032 178 V CB -0.747 31.030 31.823 -0.076 0.000 0.645 178 V HN 0.424 nan 8.190 nan 0.000 0.447 179 C N -0.394 118.865 119.300 -0.068 0.000 2.419 179 C HA -0.107 4.353 4.460 0.000 0.000 0.283 179 C C 2.572 177.540 174.990 -0.038 0.000 1.373 179 C CA 0.615 59.605 59.018 -0.045 0.000 1.781 179 C CB -1.208 26.508 27.740 -0.041 0.000 1.886 179 C HN 0.626 nan 8.230 nan 0.000 0.520 180 E N 0.455 120.625 120.200 -0.051 0.000 2.060 180 E HA -0.132 4.218 4.350 0.000 0.000 0.189 180 E C 2.360 178.956 176.600 -0.006 0.000 0.974 180 E CA 0.901 57.285 56.400 -0.027 0.000 0.808 180 E CB -0.199 29.481 29.700 -0.034 0.000 0.768 180 E HN 0.506 nan 8.360 nan 0.000 0.453 181 S N 0.253 115.949 115.700 -0.006 0.000 2.419 181 S HA -0.138 4.332 4.470 0.000 0.000 0.235 181 S C 1.941 176.547 174.600 0.009 0.000 1.019 181 S CA 0.977 59.189 58.200 0.021 0.000 0.982 181 S CB -0.061 63.159 63.200 0.033 0.000 0.789 181 S HN 0.187 nan 8.310 nan 0.000 0.490 182 M N 0.521 120.118 119.600 -0.004 0.000 2.229 182 M HA -0.077 4.403 4.480 0.000 0.000 0.264 182 M C 2.316 178.616 176.300 -0.001 0.000 1.063 182 M CA 1.331 56.628 55.300 -0.004 0.000 1.114 182 M CB -0.303 32.289 32.600 -0.012 0.000 1.387 182 M HN 0.294 nan 8.290 nan 0.000 0.420 183 K N 0.800 121.200 120.400 -0.000 0.000 2.031 183 K HA -0.147 4.173 4.320 0.000 0.000 0.205 183 K C 1.644 178.251 176.600 0.011 0.000 1.049 183 K CA 1.365 57.654 56.287 0.004 0.000 0.939 183 K CB 0.057 32.559 32.500 0.003 0.000 0.717 183 K HN 0.312 nan 8.250 nan 0.000 0.438 184 E N 0.255 120.465 120.200 0.016 0.000 2.012 184 E HA -0.229 4.121 4.350 0.000 0.000 0.197 184 E C 2.225 178.837 176.600 0.020 0.000 1.007 184 E CA 1.269 57.682 56.400 0.023 0.000 0.816 184 E CB -0.049 29.669 29.700 0.029 0.000 0.762 184 E HN 0.282 nan 8.360 nan 0.000 0.451 185 Q N 0.366 120.175 119.800 0.015 0.000 2.152 185 Q HA -0.167 4.174 4.340 0.000 0.000 0.206 185 Q C 2.262 178.260 176.000 -0.003 0.000 0.985 185 Q CA 0.980 56.787 55.803 0.007 0.000 0.863 185 Q CB -0.404 28.337 28.738 0.005 0.000 0.904 185 Q HN 0.203 nan 8.270 nan 0.000 0.422 186 L N -0.069 121.154 121.223 -0.000 0.000 2.046 186 L HA -0.134 4.206 4.340 0.000 0.000 0.208 186 L C 2.213 179.084 176.870 0.002 0.000 1.077 186 L CA 1.260 56.096 54.840 -0.006 0.000 0.747 186 L CB -0.567 41.492 42.059 -0.000 0.000 0.896 186 L HN 0.184 nan 8.230 nan 0.000 0.432 187 L N -1.296 119.936 121.223 0.015 0.000 2.141 187 L HA -0.171 4.169 4.340 0.000 0.000 0.209 187 L C 2.469 179.366 176.870 0.045 0.000 1.094 187 L CA 1.168 56.026 54.840 0.029 0.000 0.763 187 L CB -0.567 41.511 42.059 0.032 0.000 0.908 187 L HN 0.327 nan 8.230 nan 0.000 0.437 188 V N -2.360 117.579 119.914 0.041 0.000 2.548 188 V HA -0.197 3.923 4.120 0.000 0.000 0.249 188 V C 2.225 178.367 176.094 0.080 0.000 1.055 188 V CA 1.210 63.552 62.300 0.070 0.000 1.065 188 V CB -0.535 31.317 31.823 0.050 0.000 0.681 188 V HN 0.366 nan 8.190 nan 0.000 0.462 189 L N 0.609 121.831 121.223 -0.002 0.000 2.027 189 L HA -0.043 4.297 4.340 0.000 0.000 0.206 189 L C 2.546 179.413 176.870 -0.004 0.000 1.074 189 L CA 2.358 57.150 54.840 -0.079 0.000 0.745 189 L CB -0.758 41.182 42.059 -0.197 0.000 0.898 189 L HN 0.328 nan 8.230 nan 0.000 0.433 190 V N 0.353 120.276 119.914 0.015 0.000 2.626 190 V HA -0.200 3.920 4.120 0.000 0.000 0.252 190 V C 2.566 178.706 176.094 0.077 0.000 1.067 190 V CA 1.635 63.961 62.300 0.044 0.000 1.081 190 V CB -0.411 31.446 31.823 0.056 0.000 0.686 190 V HN 0.435 nan 8.190 nan 0.000 0.468 191 E N -0.740 119.526 120.200 0.110 0.000 2.076 191 E HA -0.198 4.152 4.350 0.000 0.000 0.190 191 E C 1.824 178.575 176.600 0.251 0.000 0.979 191 E CA 1.166 57.654 56.400 0.146 0.000 0.807 191 E CB -0.350 29.455 29.700 0.176 0.000 0.761 191 E HN 0.639 nan 8.360 nan 0.000 0.454 192 W N 1.103 122.435 121.300 0.054 0.000 2.355 192 W HA -0.158 4.502 4.660 0.000 0.000 0.309 192 W C 2.112 178.612 176.519 -0.032 0.000 1.206 192 W CA 2.654 60.035 57.345 0.060 0.000 1.284 192 W CB -0.617 28.771 29.460 -0.120 0.000 1.145 192 W HN 0.128 nan 8.180 nan 0.000 0.502 193 A N 0.615 123.335 122.820 -0.168 0.000 1.940 193 A HA -0.250 4.070 4.320 0.000 0.000 0.219 193 A C 1.914 179.365 177.584 -0.221 0.000 1.176 193 A CA 2.077 53.723 52.037 -0.653 0.000 0.631 193 A CB -0.808 17.644 19.000 -0.914 0.000 0.814 193 A HN 0.418 nan 8.150 nan 0.000 0.446 194 K N -1.551 118.842 120.400 -0.012 0.000 2.281 194 K HA -0.158 4.162 4.320 0.000 0.000 0.203 194 K C 1.000 177.504 176.600 -0.161 0.000 1.046 194 K CA 1.431 57.719 56.287 0.002 0.000 0.938 194 K CB -0.306 32.107 32.500 -0.145 0.000 0.737 194 K HN 0.675 nan 8.250 nan 0.000 0.458 195 Y N 0.453 120.667 120.300 -0.144 0.000 2.502 195 Y HA 0.028 4.578 4.550 0.000 0.000 0.295 195 Y C 0.262 176.060 175.900 -0.170 0.000 1.193 195 Y CA 0.015 58.015 58.100 -0.166 0.000 1.295 195 Y CB 0.268 38.586 38.460 -0.237 0.000 1.059 195 Y HN -0.090 nan 8.280 nan 0.000 0.514 196 I N 0.858 121.417 120.570 -0.018 0.000 2.354 196 I HA 0.227 4.397 4.170 0.000 0.000 0.286 196 I C -1.952 174.262 176.117 0.162 0.000 1.007 196 I CA -3.024 58.306 61.300 0.051 0.000 1.167 196 I CB 1.292 39.329 38.000 0.062 0.000 1.320 196 I HN -0.104 nan 8.210 nan 0.000 0.458 197 P HA -0.158 nan 4.420 nan 0.000 0.213 197 P C 1.639 179.009 177.300 0.117 0.000 1.170 197 P CA 1.972 65.122 63.100 0.084 0.000 0.902 197 P CB 0.406 32.136 31.700 0.051 0.000 0.789 198 A N -1.730 121.174 122.820 0.139 0.000 2.093 198 A HA -0.238 4.082 4.320 0.000 0.000 0.222 198 A C 2.040 179.789 177.584 0.275 0.000 1.162 198 A CA 1.572 53.702 52.037 0.154 0.000 0.655 198 A CB -1.733 17.328 19.000 0.101 0.000 0.805 198 A HN 0.194 nan 8.150 nan 0.000 0.461 199 F N -0.081 119.993 119.950 0.206 0.000 2.147 199 F HA -0.081 4.446 4.527 0.000 0.000 0.291 199 F C 2.400 178.271 175.800 0.118 0.000 1.093 199 F CA 1.060 59.198 58.000 0.230 0.000 1.263 199 F CB -0.842 38.307 39.000 0.248 0.000 1.036 199 F HN 0.257 nan 8.300 nan 0.000 0.481 200 C N 1.306 120.540 119.300 -0.112 0.000 2.413 200 C HA -0.194 4.267 4.460 0.000 0.000 0.277 200 C C 2.084 176.957 174.990 -0.196 0.000 1.265 200 C CA 1.238 60.106 59.018 -0.249 0.000 1.752 200 C CB -1.601 26.093 27.740 -0.076 0.000 1.998 200 C HN 0.476 nan 8.230 nan 0.000 0.489 201 E N 0.686 120.834 120.200 -0.087 0.000 2.405 201 E HA 0.137 4.487 4.350 0.000 0.000 0.194 201 E C -0.047 176.513 176.600 -0.067 0.000 1.149 201 E CA 0.140 56.504 56.400 -0.059 0.000 0.933 201 E CB -0.164 29.528 29.700 -0.014 0.000 1.028 201 E HN 0.659 nan 8.360 nan 0.000 0.487 202 L N 0.825 121.967 121.223 -0.134 0.000 2.334 202 L HA 0.374 4.714 4.340 0.000 0.000 0.270 202 L C 0.228 177.026 176.870 -0.120 0.000 1.018 202 L CA -1.166 53.609 54.840 -0.107 0.000 0.811 202 L CB 1.377 43.372 42.059 -0.107 0.000 1.271 202 L HN 0.026 nan 8.230 nan 0.000 0.443 203 L N 2.284 123.467 121.223 -0.067 0.000 2.499 203 L HA -0.026 4.314 4.340 0.000 0.000 0.273 203 L C 1.468 178.298 176.870 -0.067 0.000 1.195 203 L CA -0.005 54.802 54.840 -0.054 0.000 0.882 203 L CB 0.380 42.424 42.059 -0.026 0.000 1.133 203 L HN 0.628 nan 8.230 nan 0.000 0.483 204 L N 2.197 123.381 121.223 -0.066 0.000 2.123 204 L HA -0.323 4.017 4.340 0.000 0.000 0.217 204 L C 1.959 178.814 176.870 -0.024 0.000 1.081 204 L CA 1.393 56.198 54.840 -0.057 0.000 0.772 204 L CB -0.322 41.714 42.059 -0.038 0.000 0.890 204 L HN 0.776 nan 8.230 nan 0.000 0.437 205 D N -0.279 120.113 120.400 -0.013 0.000 2.084 205 D HA -0.178 4.462 4.640 0.000 0.000 0.196 205 D C 1.729 178.039 176.300 0.018 0.000 0.985 205 D CA 1.491 55.493 54.000 0.004 0.000 0.826 205 D CB -0.228 40.574 40.800 0.003 0.000 0.978 205 D HN 0.345 nan 8.370 nan 0.000 0.456 206 D N 0.666 121.073 120.400 0.012 0.000 2.182 206 D HA -0.120 4.520 4.640 0.000 0.000 0.201 206 D C 2.142 178.485 176.300 0.073 0.000 0.986 206 D CA 0.762 54.782 54.000 0.032 0.000 0.847 206 D CB -0.197 40.618 40.800 0.025 0.000 0.942 206 D HN 0.322 nan 8.370 nan 0.000 0.467 207 Q N -0.222 119.608 119.800 0.050 0.000 2.123 207 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 207 Q C 2.246 178.412 176.000 0.276 0.000 0.966 207 Q CA 0.624 56.536 55.803 0.182 0.000 0.845 207 Q CB 0.186 28.806 28.738 -0.196 0.000 0.907 207 Q HN 0.171 nan 8.270 nan 0.000 0.439 208 V N 0.867 120.861 119.914 0.133 0.000 2.307 208 V HA -0.253 3.867 4.120 0.000 0.000 0.245 208 V C 2.275 178.423 176.094 0.091 0.000 1.045 208 V CA 1.707 64.074 62.300 0.112 0.000 1.024 208 V CB -0.927 30.932 31.823 0.060 0.000 0.651 208 V HN 0.385 nan 8.190 nan 0.000 0.449 209 A N 0.012 122.871 122.820 0.065 0.000 1.873 209 A HA -0.232 4.088 4.320 0.000 0.000 0.218 209 A C 2.223 179.825 177.584 0.031 0.000 1.193 209 A CA 2.183 54.243 52.037 0.039 0.000 0.629 209 A CB -0.661 18.357 19.000 0.031 0.000 0.826 209 A HN 0.493 nan 8.150 nan 0.000 0.447 210 L N -1.058 120.175 121.223 0.016 0.000 2.017 210 L HA -0.202 4.139 4.340 0.000 0.000 0.208 210 L C 2.654 179.530 176.870 0.011 0.000 1.073 210 L CA 1.342 56.111 54.840 -0.117 0.000 0.745 210 L CB -0.658 41.138 42.059 -0.438 0.000 0.894 210 L HN 0.373 nan 8.230 nan 0.000 0.432 211 L N -0.594 120.715 121.223 0.142 0.000 2.079 211 L HA -0.219 4.121 4.340 0.000 0.000 0.210 211 L C 2.754 179.684 176.870 0.101 0.000 1.081 211 L CA 1.435 56.384 54.840 0.181 0.000 0.752 211 L CB -0.380 41.791 42.059 0.185 0.000 0.896 211 L HN 0.166 nan 8.230 nan 0.000 0.433 212 R N -0.806 119.733 120.500 0.065 0.000 2.119 212 R HA 0.012 4.352 4.340 0.000 0.000 0.222 212 R C 2.429 178.720 176.300 -0.016 0.000 1.088 212 R CA 0.846 56.958 56.100 0.020 0.000 0.984 212 R CB -0.379 29.924 30.300 0.006 0.000 0.884 212 R HN 0.328 nan 8.270 nan 0.000 0.447 213 A N 0.802 123.617 122.820 -0.009 0.000 1.859 213 A HA -0.203 4.117 4.320 0.000 0.000 0.217 213 A C 0.751 178.135 177.584 -0.333 0.000 1.198 213 A CA 1.702 53.664 52.037 -0.124 0.000 0.629 213 A CB -0.393 18.634 19.000 0.045 0.000 0.830 213 A HN 0.426 nan 8.150 nan 0.000 0.446 214 H N -2.261 116.870 119.070 0.103 0.000 2.651 214 H HA 0.576 5.132 4.556 0.000 0.000 0.241 214 H C 1.278 176.729 175.328 0.205 0.000 1.225 214 H CA 0.006 56.138 56.048 0.140 0.000 0.942 214 H CB 0.137 29.986 29.762 0.144 0.000 1.996 214 H HN 0.447 nan 8.280 nan 0.000 0.600 215 A N 0.501 123.432 122.820 0.186 0.000 1.917 215 A HA -0.165 4.155 4.320 0.000 0.000 0.219 215 A C 2.602 180.265 177.584 0.132 0.000 1.182 215 A CA 1.964 54.083 52.037 0.136 0.000 0.633 215 A CB -0.995 18.033 19.000 0.046 0.000 0.819 215 A HN 0.582 nan 8.150 nan 0.000 0.448 216 G N -0.820 108.031 108.800 0.086 0.000 2.422 216 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 216 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 216 G C 1.405 176.353 174.900 0.080 0.000 1.146 216 G CA 1.079 46.215 45.100 0.061 0.000 0.769 216 G HN 0.631 nan 8.290 nan 0.000 0.547 217 E N -0.387 119.883 120.200 0.116 0.000 2.153 217 E HA -0.109 4.241 4.350 0.000 0.000 0.194 217 E C 2.178 178.756 176.600 -0.037 0.000 0.988 217 E CA 0.905 57.339 56.400 0.056 0.000 0.811 217 E CB -0.118 29.632 29.700 0.083 0.000 0.746 217 E HN 0.628 nan 8.360 nan 0.000 0.466 218 H N -0.178 118.881 119.070 -0.018 0.000 2.357 218 H HA -0.036 4.520 4.556 0.000 0.000 0.301 218 H C 1.930 177.214 175.328 -0.074 0.000 1.082 218 H CA 1.193 57.184 56.048 -0.094 0.000 1.342 218 H CB 0.022 29.698 29.762 -0.145 0.000 1.389 218 H HN 0.077 nan 8.280 nan 0.000 0.511 219 L N -0.137 121.133 121.223 0.078 0.000 1.989 219 L HA -0.213 4.127 4.340 0.000 0.000 0.211 219 L C 2.178 179.051 176.870 0.004 0.000 1.071 219 L CA 1.239 56.097 54.840 0.030 0.000 0.749 219 L CB -0.569 41.504 42.059 0.023 0.000 0.890 219 L HN 0.287 nan 8.230 nan 0.000 0.431 220 L N -0.744 120.475 121.223 -0.007 0.000 2.027 220 L HA -0.225 4.115 4.340 0.000 0.000 0.206 220 L C 2.606 179.435 176.870 -0.068 0.000 1.074 220 L CA 0.725 55.544 54.840 -0.035 0.000 0.745 220 L CB -0.614 41.428 42.059 -0.028 0.000 0.898 220 L HN 0.327 nan 8.230 nan 0.000 0.433 221 L N 0.619 121.802 121.223 -0.067 0.000 2.129 221 L HA -0.175 4.165 4.340 0.000 0.000 0.212 221 L C 2.237 179.138 176.870 0.051 0.000 1.087 221 L CA 2.213 57.011 54.840 -0.070 0.000 0.757 221 L CB -1.165 40.816 42.059 -0.130 0.000 0.896 221 L HN 0.311 nan 8.230 nan 0.000 0.434 222 G N -1.594 107.244 108.800 0.063 0.000 2.453 222 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 222 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 222 G C 1.599 176.496 174.900 -0.005 0.000 1.147 222 G CA 0.582 45.748 45.100 0.109 0.000 0.802 222 G HN 0.542 nan 8.290 nan 0.000 0.535 223 A N 0.070 122.870 122.820 -0.032 0.000 1.975 223 A HA 0.088 4.408 4.320 0.000 0.000 0.215 223 A C 2.419 179.952 177.584 -0.086 0.000 1.170 223 A CA 2.166 54.179 52.037 -0.041 0.000 0.656 223 A CB -0.752 18.230 19.000 -0.031 0.000 0.821 223 A HN 0.325 nan 8.150 nan 0.000 0.449 224 T N -0.754 113.696 114.554 -0.173 0.000 2.857 224 T HA -0.138 4.212 4.350 0.000 0.000 0.266 224 T C 2.075 176.554 174.700 -0.368 0.000 1.048 224 T CA 2.033 63.943 62.100 -0.316 0.000 1.139 224 T CB -0.234 68.323 68.868 -0.518 0.000 0.874 224 T HN 0.385 nan 8.240 nan 0.000 0.455 225 K N 1.315 121.527 120.400 -0.314 0.000 2.002 225 K HA 0.006 4.326 4.320 0.000 0.000 0.209 225 K C 2.480 178.999 176.600 -0.135 0.000 1.048 225 K CA 1.756 57.935 56.287 -0.179 0.000 0.930 225 K CB -0.636 31.709 32.500 -0.258 0.000 0.714 225 K HN 0.387 nan 8.250 nan 0.000 0.438 226 R N -0.177 120.253 120.500 -0.118 0.000 2.083 226 R HA -0.045 4.295 4.340 0.000 0.000 0.237 226 R C 1.686 178.023 176.300 0.061 0.000 1.137 226 R CA 2.074 58.150 56.100 -0.041 0.000 0.951 226 R CB -0.406 29.889 30.300 -0.009 0.000 0.851 226 R HN 0.201 nan 8.270 nan 0.000 0.434 227 S N 1.101 116.852 115.700 0.085 0.000 2.603 227 S HA -0.040 4.430 4.470 0.000 0.000 0.220 227 S C 1.604 176.299 174.600 0.157 0.000 0.967 227 S CA 0.737 59.088 58.200 0.251 0.000 0.920 227 S CB 0.018 63.311 63.200 0.154 0.000 0.773 227 S HN 0.509 nan 8.310 nan 0.000 0.529 228 M N 1.038 120.643 119.600 0.010 0.000 2.446 228 M HA 0.001 4.481 4.480 0.000 0.000 0.263 228 M C 1.367 177.617 176.300 -0.083 0.000 1.066 228 M CA 1.266 56.567 55.300 0.002 0.000 1.087 228 M CB -0.757 31.881 32.600 0.062 0.000 1.406 228 M HN 0.177 nan 8.290 nan 0.000 0.459 229 V N -2.038 117.695 119.914 -0.301 0.000 3.337 229 V HA 0.355 4.475 4.120 0.000 0.000 0.343 229 V C -0.453 175.176 176.094 -0.775 0.000 1.302 229 V CA -0.407 61.575 62.300 -0.531 0.000 1.268 229 V CB -1.841 29.583 31.823 -0.664 0.000 1.185 229 V HN 0.349 nan 8.190 nan 0.000 0.447 230 F N -0.450 119.502 119.950 0.004 0.000 2.790 230 F HA 0.687 5.214 4.527 0.000 0.000 0.337 230 F C -0.038 175.766 175.800 0.007 0.000 1.163 230 F CA -1.390 56.611 58.000 0.003 0.000 0.997 230 F CB 1.812 40.810 39.000 -0.003 0.000 1.437 230 F HN -0.193 nan 8.300 nan 0.000 0.512 231 K N 0.491 121.032 120.400 0.235 0.000 2.545 231 K HA 0.389 4.709 4.320 0.000 0.000 0.252 231 K C -1.472 175.183 176.600 0.091 0.000 0.948 231 K CA -0.309 56.053 56.287 0.124 0.000 0.827 231 K CB 0.940 33.493 32.500 0.089 0.000 1.128 231 K HN 0.691 nan 8.250 nan 0.000 0.429 232 D N 0.802 121.246 120.400 0.072 0.000 2.945 232 D HA -0.160 4.480 4.640 0.000 0.000 0.225 232 D C -1.162 175.159 176.300 0.036 0.000 1.158 232 D CA 1.166 55.195 54.000 0.049 0.000 0.805 232 D CB -0.614 40.211 40.800 0.042 0.000 1.098 232 D HN 0.169 nan 8.370 nan 0.000 0.426 233 V N 0.013 119.952 119.914 0.042 0.000 2.971 233 V HA 0.572 4.692 4.120 0.000 0.000 0.309 233 V C -0.043 176.050 176.094 -0.003 0.000 1.130 233 V CA -0.925 61.369 62.300 -0.011 0.000 0.964 233 V CB 2.445 34.214 31.823 -0.089 0.000 1.029 233 V HN 0.039 nan 8.190 nan 0.000 0.427 234 L N 3.702 124.903 121.223 -0.037 0.000 2.346 234 L HA 0.624 4.964 4.340 0.000 0.000 0.276 234 L C -1.109 175.723 176.870 -0.062 0.000 1.006 234 L CA -0.706 54.123 54.840 -0.020 0.000 0.817 234 L CB 1.972 44.022 42.059 -0.016 0.000 1.272 234 L HN 0.465 nan 8.230 nan 0.000 0.421 235 L N 4.161 125.361 121.223 -0.038 0.000 2.298 235 L HA 0.494 4.834 4.340 0.000 0.000 0.284 235 L C -0.304 176.569 176.870 0.004 0.000 1.013 235 L CA 0.007 54.812 54.840 -0.058 0.000 0.824 235 L CB 1.121 43.143 42.059 -0.061 0.000 1.221 235 L HN 0.427 nan 8.230 nan 0.000 0.418 236 L N 3.514 124.749 121.223 0.020 0.000 2.479 236 L HA 0.362 4.702 4.340 0.000 0.000 0.248 236 L C 1.519 178.416 176.870 0.045 0.000 1.205 236 L CA 0.167 55.031 54.840 0.041 0.000 0.817 236 L CB 0.343 42.446 42.059 0.074 0.000 1.162 236 L HN 0.775 nan 8.230 nan 0.000 0.486 237 G N -0.215 108.612 108.800 0.045 0.000 2.712 237 G HA2 -0.149 3.811 3.960 0.000 0.000 0.212 237 G HA3 -0.149 3.811 3.960 0.000 0.000 0.212 237 G C 0.769 175.699 174.900 0.050 0.000 1.142 237 G CA 0.170 45.293 45.100 0.038 0.000 0.789 237 G HN 0.733 nan 8.290 nan 0.000 0.535 238 N N 0.112 118.867 118.700 0.092 0.000 2.328 238 N HA 0.156 4.896 4.740 0.000 0.000 0.247 238 N C -0.171 175.412 175.510 0.122 0.000 1.165 238 N CA 0.095 53.217 53.050 0.120 0.000 0.873 238 N CB 0.294 38.888 38.487 0.178 0.000 1.125 238 N HN 0.168 nan 8.380 nan 0.000 0.513 239 D N -0.600 119.831 120.400 0.050 0.000 4.556 239 D HA -0.233 4.407 4.640 0.000 0.000 0.303 239 D C -1.385 174.960 176.300 0.075 0.000 2.368 239 D CA 1.437 55.410 54.000 -0.046 0.000 1.145 239 D CB -0.481 40.195 40.800 -0.206 0.000 1.097 239 D HN 0.293 nan 8.370 nan 0.000 1.280 240 Y N -3.625 116.643 120.300 -0.054 0.000 2.536 240 Y HA -0.028 4.522 4.550 0.000 0.000 0.026 240 Y C 0.006 175.859 175.900 -0.079 0.000 1.738 240 Y CA 0.206 58.272 58.100 -0.057 0.000 1.400 240 Y CB -0.945 37.489 38.460 -0.042 0.000 2.047 240 Y HN 0.577 nan 8.280 nan 0.000 0.258 241 I N -0.988 119.626 120.570 0.073 0.000 2.957 241 I HA 0.931 5.102 4.170 0.000 0.000 0.310 241 I C -0.801 175.310 176.117 -0.010 0.000 1.063 241 I CA -1.343 59.946 61.300 -0.019 0.000 1.033 241 I CB 2.111 40.048 38.000 -0.105 0.000 1.230 241 I HN 0.232 nan 8.210 nan 0.000 0.447 242 V N 3.298 123.193 119.914 -0.033 0.000 2.340 242 V HA 0.469 4.589 4.120 0.000 0.000 0.277 242 V C -2.377 173.699 176.094 -0.030 0.000 1.017 242 V CA -1.289 60.992 62.300 -0.031 0.000 0.820 242 V CB 0.787 32.592 31.823 -0.030 0.000 1.028 242 V HN 0.674 nan 8.190 nan 0.000 0.436 243 P HA 0.228 nan 4.420 nan 0.000 0.272 243 P C 0.943 178.249 177.300 0.010 0.000 1.230 243 P CA -0.301 62.797 63.100 -0.003 0.000 0.788 243 P CB 0.891 32.599 31.700 0.014 0.000 0.949 244 R N 1.218 121.738 120.500 0.034 0.000 2.119 244 R HA -0.210 4.130 4.340 0.000 0.000 0.246 244 R C 0.527 176.869 176.300 0.070 0.000 1.146 244 R CA 1.543 57.670 56.100 0.045 0.000 0.962 244 R CB -0.482 29.850 30.300 0.054 0.000 0.863 244 R HN 0.601 nan 8.270 nan 0.000 0.442 245 H N -1.012 118.053 119.070 -0.008 0.000 2.597 245 H HA 0.247 4.803 4.556 0.000 0.000 0.303 245 H C -1.618 173.703 175.328 -0.011 0.000 1.057 245 H CA -0.820 55.223 56.048 -0.009 0.000 1.261 245 H CB 0.992 30.750 29.762 -0.007 0.000 1.397 245 H HN 0.176 nan 8.280 nan 0.000 0.461 246 C N 9.056 128.108 119.300 -0.412 0.000 3.123 246 C HA 0.337 4.797 4.460 0.000 0.000 0.284 246 C C -1.978 172.821 174.990 -0.318 0.000 1.076 246 C CA -1.397 57.429 59.018 -0.319 0.000 1.416 246 C CB -0.020 27.633 27.740 -0.145 0.000 1.841 246 C HN 0.795 nan 8.230 nan 0.000 0.501 247 P HA -0.038 nan 4.420 nan 0.000 0.230 247 P C 1.279 178.510 177.300 -0.115 0.000 1.158 247 P CA 1.142 64.115 63.100 -0.212 0.000 0.769 247 P CB 0.218 31.823 31.700 -0.158 0.000 0.807 248 E N -0.744 119.391 120.200 -0.108 0.000 2.216 248 E HA 0.027 4.377 4.350 0.000 0.000 0.192 248 E C 1.608 178.169 176.600 -0.065 0.000 0.988 248 E CA 0.841 57.199 56.400 -0.068 0.000 0.834 248 E CB -0.255 29.410 29.700 -0.058 0.000 0.772 248 E HN 0.373 nan 8.360 nan 0.000 0.479 249 L N 0.087 121.262 121.223 -0.080 0.000 2.731 249 L HA 0.325 4.665 4.340 0.000 0.000 0.240 249 L C 0.575 177.402 176.870 -0.071 0.000 1.120 249 L CA -0.370 54.429 54.840 -0.069 0.000 0.913 249 L CB 0.127 42.144 42.059 -0.069 0.000 1.213 249 L HN -0.162 nan 8.230 nan 0.000 0.515 250 A N 1.359 124.127 122.820 -0.086 0.000 2.415 250 A HA -0.206 4.114 4.320 0.000 0.000 0.290 250 A C 1.148 178.691 177.584 -0.067 0.000 0.912 250 A CA 1.431 53.420 52.037 -0.080 0.000 1.181 250 A CB -0.209 18.750 19.000 -0.069 0.000 0.728 250 A HN 0.649 nan 8.150 nan 0.000 0.348 251 E N 0.163 120.323 120.200 -0.067 0.000 4.372 251 E HA -0.251 4.099 4.350 0.000 0.000 0.152 251 E C 0.719 177.272 176.600 -0.078 0.000 0.960 251 E CA 2.452 58.806 56.400 -0.076 0.000 2.654 251 E CB -1.727 27.916 29.700 -0.096 0.000 1.572 251 E HN 0.764 nan 8.360 nan 0.000 0.605 252 M N 0.835 120.391 119.600 -0.074 0.000 2.659 252 M HA 0.140 4.620 4.480 0.000 0.000 0.243 252 M C 1.691 177.959 176.300 -0.053 0.000 1.111 252 M CA 1.289 56.551 55.300 -0.064 0.000 1.070 252 M CB 0.029 32.596 32.600 -0.055 0.000 1.525 252 M HN 0.358 nan 8.290 nan 0.000 0.517 253 S N -0.418 115.248 115.700 -0.056 0.000 2.461 253 S HA -0.005 4.465 4.470 0.000 0.000 0.228 253 S C 1.979 176.557 174.600 -0.035 0.000 1.005 253 S CA 0.268 58.438 58.200 -0.050 0.000 0.942 253 S CB -0.264 62.897 63.200 -0.065 0.000 0.776 253 S HN 0.461 nan 8.310 nan 0.000 0.514 254 R N 0.795 121.274 120.500 -0.036 0.000 2.127 254 R HA -0.031 4.309 4.340 0.000 0.000 0.238 254 R C 2.093 178.381 176.300 -0.019 0.000 1.134 254 R CA 1.469 57.554 56.100 -0.026 0.000 0.975 254 R CB -0.793 29.487 30.300 -0.032 0.000 0.865 254 R HN 0.395 nan 8.270 nan 0.000 0.447 255 V N 0.238 120.138 119.914 -0.023 0.000 2.307 255 V HA -0.208 3.912 4.120 0.000 0.000 0.245 255 V C 2.173 178.258 176.094 -0.014 0.000 1.045 255 V CA 1.929 64.220 62.300 -0.015 0.000 1.024 255 V CB -0.367 31.446 31.823 -0.017 0.000 0.651 255 V HN 0.266 nan 8.190 nan 0.000 0.449 256 S N 0.081 115.769 115.700 -0.020 0.000 2.368 256 S HA -0.072 4.398 4.470 0.000 0.000 0.225 256 S C 1.868 176.462 174.600 -0.010 0.000 1.030 256 S CA 1.465 59.654 58.200 -0.018 0.000 0.999 256 S CB -0.382 62.804 63.200 -0.023 0.000 0.844 256 S HN 0.513 nan 8.310 nan 0.000 0.459 257 I N 1.051 121.617 120.570 -0.008 0.000 2.567 257 I HA -0.168 4.002 4.170 0.000 0.000 0.257 257 I C 2.536 178.654 176.117 0.002 0.000 1.184 257 I CA 1.014 62.314 61.300 0.001 0.000 1.451 257 I CB -0.198 37.804 38.000 0.002 0.000 1.089 257 I HN 0.190 nan 8.210 nan 0.000 0.441 258 R N 0.339 120.838 120.500 -0.002 0.000 2.087 258 R HA 0.111 4.451 4.340 0.000 0.000 0.216 258 R C 2.348 178.646 176.300 -0.002 0.000 1.114 258 R CA 0.756 56.856 56.100 -0.000 0.000 1.002 258 R CB -0.131 30.169 30.300 -0.000 0.000 0.903 258 R HN 0.244 nan 8.270 nan 0.000 0.445 259 I N 1.475 122.039 120.570 -0.010 0.000 2.194 259 I HA -0.344 3.826 4.170 0.000 0.000 0.246 259 I C 2.187 178.292 176.117 -0.021 0.000 1.093 259 I CA 1.594 62.880 61.300 -0.024 0.000 1.355 259 I CB -0.300 37.679 38.000 -0.034 0.000 1.046 259 I HN 0.153 nan 8.210 nan 0.000 0.413 260 L N -0.134 121.085 121.223 -0.007 0.000 2.027 260 L HA -0.198 4.142 4.340 0.000 0.000 0.206 260 L C 2.139 179.019 176.870 0.017 0.000 1.074 260 L CA 1.307 56.151 54.840 0.006 0.000 0.745 260 L CB -0.700 41.368 42.059 0.014 0.000 0.898 260 L HN 0.190 nan 8.230 nan 0.000 0.433 261 D N 0.017 120.426 120.400 0.015 0.000 2.103 261 D HA -0.135 4.505 4.640 0.000 0.000 0.199 261 D C 2.095 178.410 176.300 0.025 0.000 0.978 261 D CA 1.190 55.202 54.000 0.020 0.000 0.829 261 D CB 0.064 40.872 40.800 0.014 0.000 0.981 261 D HN 0.344 nan 8.370 nan 0.000 0.464 262 E N -0.767 119.446 120.200 0.021 0.000 2.400 262 E HA 0.160 4.510 4.350 0.000 0.000 0.195 262 E C 1.703 178.333 176.600 0.049 0.000 1.012 262 E CA 0.150 56.567 56.400 0.028 0.000 0.875 262 E CB 0.657 30.367 29.700 0.017 0.000 0.859 262 E HN 0.209 nan 8.360 nan 0.000 0.498 263 L N -0.657 120.588 121.223 0.037 0.000 2.624 263 L HA 0.101 4.441 4.340 0.000 0.000 0.222 263 L C 1.925 178.823 176.870 0.047 0.000 1.046 263 L CA 0.171 55.039 54.840 0.045 0.000 0.872 263 L CB 0.463 42.485 42.059 -0.062 0.000 1.190 263 L HN -0.031 nan 8.230 nan 0.000 0.487 264 V N 0.146 120.064 119.914 0.007 0.000 2.649 264 V HA -0.122 3.998 4.120 0.000 0.000 0.248 264 V C 2.309 178.466 176.094 0.105 0.000 1.054 264 V CA 0.938 63.255 62.300 0.029 0.000 1.073 264 V CB 0.160 31.984 31.823 0.002 0.000 0.699 264 V HN 0.279 nan 8.190 nan 0.000 0.463 265 L N -0.008 121.266 121.223 0.084 0.000 1.994 265 L HA -0.113 4.227 4.340 0.000 0.000 0.208 265 L C 0.079 177.008 176.870 0.099 0.000 1.071 265 L CA 2.215 57.101 54.840 0.077 0.000 0.745 265 L CB -1.652 40.438 42.059 0.052 0.000 0.892 265 L HN 0.362 nan 8.230 nan 0.000 0.431 266 P HA -0.176 nan 4.420 nan 0.000 0.214 266 P C 1.585 178.964 177.300 0.131 0.000 1.162 266 P CA 1.371 64.534 63.100 0.106 0.000 0.879 266 P CB -0.076 31.694 31.700 0.117 0.000 0.786 267 F N -0.021 119.932 119.950 0.005 0.000 2.115 267 F HA -0.237 4.290 4.527 0.000 0.000 0.300 267 F C 2.437 178.241 175.800 0.006 0.000 1.092 267 F CA 1.706 59.712 58.000 0.011 0.000 1.245 267 F CB -1.052 37.961 39.000 0.021 0.000 0.995 267 F HN 0.013 nan 8.300 nan 0.000 0.481 268 Q N -0.607 119.309 119.800 0.194 0.000 2.123 268 Q HA -0.150 4.190 4.340 0.000 0.000 0.199 268 Q C 2.135 178.169 176.000 0.056 0.000 0.966 268 Q CA 1.299 57.163 55.803 0.102 0.000 0.845 268 Q CB -0.159 28.627 28.738 0.080 0.000 0.907 268 Q HN 0.504 nan 8.270 nan 0.000 0.439 269 E N 0.797 121.024 120.200 0.045 0.000 1.998 269 E HA -0.169 4.181 4.350 0.000 0.000 0.195 269 E C 2.105 178.701 176.600 -0.008 0.000 0.994 269 E CA 0.840 57.251 56.400 0.017 0.000 0.835 269 E CB -0.267 29.440 29.700 0.010 0.000 0.786 269 E HN 0.247 nan 8.360 nan 0.000 0.467 270 L N 0.525 121.721 121.223 -0.044 0.000 2.151 270 L HA -0.257 4.084 4.340 0.000 0.000 0.215 270 L C 0.636 177.453 176.870 -0.088 0.000 1.084 270 L CA 0.958 55.734 54.840 -0.106 0.000 0.764 270 L CB -0.403 41.550 42.059 -0.176 0.000 0.891 270 L HN 0.313 nan 8.230 nan 0.000 0.435 271 Q N -0.356 119.421 119.800 -0.040 0.000 2.470 271 Q HA -0.164 4.177 4.340 0.000 0.000 0.290 271 Q C -0.130 175.866 176.000 -0.007 0.000 1.353 271 Q CA 0.659 56.467 55.803 0.009 0.000 0.787 271 Q CB -1.964 26.805 28.738 0.051 0.000 1.158 271 Q HN 0.490 nan 8.270 nan 0.000 0.426 272 I N 1.885 122.391 120.570 -0.108 0.000 2.906 272 I HA -0.183 3.987 4.170 0.000 0.000 0.302 272 I C 1.340 177.476 176.117 0.031 0.000 1.220 272 I CA 0.838 62.057 61.300 -0.134 0.000 1.441 272 I CB 0.243 37.953 38.000 -0.483 0.000 1.336 272 I HN 0.247 nan 8.210 nan 0.000 0.565 273 D N 3.954 124.408 120.400 0.091 0.000 2.529 273 D HA 0.140 4.780 4.640 0.000 0.000 0.273 273 D C 0.354 176.717 176.300 0.104 0.000 1.197 273 D CA -0.477 53.592 54.000 0.115 0.000 1.070 273 D CB 0.543 41.454 40.800 0.185 0.000 1.134 273 D HN 0.355 nan 8.370 nan 0.000 0.590 274 D N -1.078 119.365 120.400 0.072 0.000 2.117 274 D HA -0.116 4.524 4.640 0.000 0.000 0.198 274 D C 1.436 177.786 176.300 0.083 0.000 0.982 274 D CA 1.000 55.046 54.000 0.077 0.000 0.828 274 D CB -0.203 40.616 40.800 0.032 0.000 0.967 274 D HN 0.327 nan 8.370 nan 0.000 0.464 275 N N 0.762 119.423 118.700 -0.065 0.000 2.244 275 N HA -0.117 4.623 4.740 0.000 0.000 0.183 275 N C 1.591 176.987 175.510 -0.191 0.000 1.016 275 N CA 0.662 53.572 53.050 -0.235 0.000 0.866 275 N CB -0.146 37.933 38.487 -0.680 0.000 0.980 275 N HN 0.414 nan 8.380 nan 0.000 0.430 276 E N 0.113 120.251 120.200 -0.104 0.000 2.028 276 E HA -0.181 4.169 4.350 0.000 0.000 0.191 276 E C 1.772 178.404 176.600 0.052 0.000 0.988 276 E CA 0.768 57.169 56.400 0.001 0.000 0.799 276 E CB -0.267 29.469 29.700 0.060 0.000 0.755 276 E HN 0.371 nan 8.360 nan 0.000 0.447 277 Y N 1.532 121.828 120.300 -0.006 0.000 2.053 277 Y HA -0.337 4.213 4.550 0.000 0.000 0.277 277 Y C 2.242 178.162 175.900 0.034 0.000 1.159 277 Y CA 1.866 59.997 58.100 0.052 0.000 1.125 277 Y CB -0.607 37.905 38.460 0.087 0.000 0.969 277 Y HN 0.017 nan 8.280 nan 0.000 0.492 278 A N -0.607 122.269 122.820 0.094 0.000 1.948 278 A HA -0.272 4.048 4.320 0.000 0.000 0.220 278 A C 2.344 179.927 177.584 -0.003 0.000 1.177 278 A CA 1.977 54.032 52.037 0.029 0.000 0.636 278 A CB -1.659 17.424 19.000 0.138 0.000 0.815 278 A HN 0.702 nan 8.150 nan 0.000 0.449 279 C N -1.094 118.207 119.300 0.001 0.000 2.476 279 C HA 0.033 4.493 4.460 0.000 0.000 0.278 279 C C 2.617 177.623 174.990 0.027 0.000 1.274 279 C CA 0.830 59.875 59.018 0.045 0.000 1.713 279 C CB -1.452 26.318 27.740 0.050 0.000 2.039 279 C HN 0.644 nan 8.230 nan 0.000 0.484 280 L N 0.941 122.137 121.223 -0.045 0.000 2.042 280 L HA -0.217 4.123 4.340 0.000 0.000 0.210 280 L C 2.577 179.357 176.870 -0.151 0.000 1.076 280 L CA 1.710 56.503 54.840 -0.078 0.000 0.749 280 L CB -0.703 41.301 42.059 -0.091 0.000 0.893 280 L HN 0.394 nan 8.230 nan 0.000 0.432 281 K N 0.357 120.587 120.400 -0.283 0.000 1.978 281 K HA -0.219 4.101 4.320 0.000 0.000 0.214 281 K C 2.166 178.761 176.600 -0.008 0.000 1.049 281 K CA 1.712 57.791 56.287 -0.348 0.000 0.939 281 K CB -0.304 31.881 32.500 -0.525 0.000 0.721 281 K HN 0.230 nan 8.250 nan 0.000 0.441 282 A N 0.965 123.906 122.820 0.201 0.000 1.917 282 A HA -0.198 4.122 4.320 0.000 0.000 0.219 282 A C 2.203 180.065 177.584 0.463 0.000 1.182 282 A CA 1.984 54.319 52.037 0.496 0.000 0.633 282 A CB -0.827 18.472 19.000 0.499 0.000 0.819 282 A HN 0.440 nan 8.150 nan 0.000 0.448 283 I N -0.495 120.222 120.570 0.246 0.000 2.286 283 I HA -0.255 3.915 4.170 0.000 0.000 0.248 283 I C 2.173 178.357 176.117 0.112 0.000 1.115 283 I CA 1.274 62.686 61.300 0.186 0.000 1.392 283 I CB -0.257 37.801 38.000 0.098 0.000 1.065 283 I HN 0.336 nan 8.210 nan 0.000 0.418 284 I N -0.474 120.109 120.570 0.023 0.000 2.439 284 I HA -0.263 3.907 4.170 0.000 0.000 0.251 284 I C 2.401 178.523 176.117 0.008 0.000 1.139 284 I CA 1.024 62.258 61.300 -0.110 0.000 1.438 284 I CB -0.300 37.542 38.000 -0.262 0.000 1.085 284 I HN 0.147 nan 8.210 nan 0.000 0.427 285 F N 1.794 121.762 119.950 0.029 0.000 2.113 285 F HA -0.098 4.429 4.527 0.000 0.000 0.297 285 F C 1.211 176.936 175.800 -0.126 0.000 1.103 285 F CA 1.056 59.065 58.000 0.016 0.000 1.248 285 F CB -0.321 38.651 39.000 -0.047 0.000 0.999 285 F HN -0.144 nan 8.300 nan 0.000 0.475 286 F N 1.589 121.544 119.950 0.009 0.000 2.669 286 F HA 0.149 4.676 4.527 0.000 0.000 0.353 286 F C 0.068 175.833 175.800 -0.059 0.000 1.192 286 F CA -0.676 57.267 58.000 -0.095 0.000 1.317 286 F CB -1.047 37.979 39.000 0.043 0.000 1.652 286 F HN -0.134 nan 8.300 nan 0.000 0.608 287 D N 3.133 123.545 120.400 0.020 0.000 2.336 287 D HA 0.099 4.739 4.640 0.000 0.000 0.249 287 D C -1.247 175.098 176.300 0.075 0.000 1.213 287 D CA -2.258 51.765 54.000 0.038 0.000 0.870 287 D CB 1.190 42.013 40.800 0.038 0.000 1.076 287 D HN 0.072 nan 8.370 nan 0.000 0.483 288 P HA -0.121 nan 4.420 nan 0.000 0.218 288 P C 0.106 177.445 177.300 0.066 0.000 1.149 288 P CA 0.861 64.003 63.100 0.070 0.000 0.817 288 P CB 0.388 32.123 31.700 0.059 0.000 0.785 289 D N 0.003 120.449 120.400 0.076 0.000 2.324 289 D HA 0.154 4.794 4.640 0.000 0.000 0.235 289 D C 0.775 177.129 176.300 0.090 0.000 1.095 289 D CA 0.091 54.138 54.000 0.078 0.000 0.871 289 D CB -0.206 40.643 40.800 0.083 0.000 0.906 289 D HN 0.144 nan 8.370 nan 0.000 0.522 290 A N 1.576 124.452 122.820 0.094 0.000 2.520 290 A HA 0.122 4.442 4.320 0.000 0.000 0.245 290 A C 0.397 178.011 177.584 0.050 0.000 1.072 290 A CA -0.342 51.745 52.037 0.083 0.000 0.761 290 A CB 0.182 19.221 19.000 0.066 0.000 1.004 290 A HN -0.046 nan 8.150 nan 0.000 0.499 291 K N 2.277 122.698 120.400 0.035 0.000 2.401 291 K HA 0.509 4.829 4.320 0.000 0.000 0.278 291 K C 1.112 177.724 176.600 0.020 0.000 1.018 291 K CA 0.173 56.475 56.287 0.024 0.000 0.981 291 K CB -0.067 32.441 32.500 0.013 0.000 0.933 291 K HN 1.737 nan 8.250 nan 0.000 0.477 292 G N 1.367 110.179 108.800 0.020 0.000 2.420 292 G HA2 -0.285 3.675 3.960 0.000 0.000 0.221 292 G HA3 -0.285 3.675 3.960 0.000 0.000 0.221 292 G C -0.058 174.854 174.900 0.021 0.000 1.117 292 G CA -0.147 44.964 45.100 0.018 0.000 0.657 292 G HN 0.559 nan 8.290 nan 0.000 0.512 293 L N 2.249 123.488 121.223 0.027 0.000 2.795 293 L HA 0.015 4.355 4.340 0.000 0.000 0.290 293 L C 2.237 179.122 176.870 0.025 0.000 1.206 293 L CA 0.839 55.697 54.840 0.030 0.000 0.919 293 L CB 0.420 42.502 42.059 0.038 0.000 1.227 293 L HN 0.659 nan 8.230 nan 0.000 0.483 294 S N 0.805 116.518 115.700 0.022 0.000 2.414 294 S HA -0.091 4.379 4.470 0.000 0.000 0.227 294 S C 0.580 175.192 174.600 0.019 0.000 1.022 294 S CA 0.756 58.966 58.200 0.017 0.000 0.958 294 S CB 0.098 63.305 63.200 0.011 0.000 0.797 294 S HN 0.772 nan 8.310 nan 0.000 0.493 295 D N 1.032 121.447 120.400 0.025 0.000 2.364 295 D HA 0.455 5.095 4.640 0.000 0.000 0.251 295 D C -2.389 173.931 176.300 0.034 0.000 1.282 295 D CA -2.123 51.892 54.000 0.026 0.000 0.927 295 D CB 1.562 42.376 40.800 0.022 0.000 1.267 295 D HN -0.075 nan 8.370 nan 0.000 0.531 296 P HA -0.032 nan 4.420 nan 0.000 0.216 296 P C 1.513 178.837 177.300 0.039 0.000 1.150 296 P CA 1.210 64.335 63.100 0.041 0.000 0.837 296 P CB 0.310 32.032 31.700 0.037 0.000 0.786 297 G N 0.274 109.091 108.800 0.029 0.000 2.476 297 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 297 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 297 G C 1.616 176.529 174.900 0.022 0.000 1.164 297 G CA 1.259 46.373 45.100 0.023 0.000 0.768 297 G HN 0.270 nan 8.290 nan 0.000 0.560 298 K N -0.121 120.293 120.400 0.024 0.000 2.074 298 K HA -0.104 4.216 4.320 0.000 0.000 0.209 298 K C 2.422 179.037 176.600 0.025 0.000 1.048 298 K CA 1.342 57.641 56.287 0.021 0.000 0.926 298 K CB -0.163 32.354 32.500 0.029 0.000 0.713 298 K HN 0.266 nan 8.250 nan 0.000 0.444 299 I N 1.385 121.988 120.570 0.057 0.000 2.233 299 I HA -0.211 3.959 4.170 0.000 0.000 0.243 299 I C 2.300 178.453 176.117 0.060 0.000 1.093 299 I CA 1.313 62.670 61.300 0.095 0.000 1.380 299 I CB -1.187 36.892 38.000 0.131 0.000 1.067 299 I HN 0.258 nan 8.210 nan 0.000 0.413 300 K N 1.166 121.595 120.400 0.049 0.000 2.211 300 K HA -0.170 4.150 4.320 0.000 0.000 0.204 300 K C 2.241 178.849 176.600 0.014 0.000 1.047 300 K CA 1.189 57.500 56.287 0.039 0.000 0.935 300 K CB 0.088 32.608 32.500 0.034 0.000 0.728 300 K HN 0.307 nan 8.250 nan 0.000 0.452 301 R N 0.101 120.599 120.500 -0.005 0.000 2.073 301 R HA -0.011 4.329 4.340 0.000 0.000 0.229 301 R C 2.440 178.698 176.300 -0.069 0.000 1.120 301 R CA 0.862 56.946 56.100 -0.025 0.000 0.967 301 R CB -0.243 30.044 30.300 -0.023 0.000 0.862 301 R HN 0.183 nan 8.270 nan 0.000 0.436 302 L N 0.191 121.333 121.223 -0.136 0.000 2.046 302 L HA -0.164 4.176 4.340 0.000 0.000 0.208 302 L C 2.797 179.522 176.870 -0.241 0.000 1.077 302 L CA 1.336 55.992 54.840 -0.307 0.000 0.747 302 L CB -0.495 41.156 42.059 -0.680 0.000 0.896 302 L HN 0.191 nan 8.230 nan 0.000 0.432 303 R N 0.225 120.669 120.500 -0.095 0.000 2.070 303 R HA -0.158 4.182 4.340 0.000 0.000 0.232 303 R C 2.494 178.814 176.300 0.034 0.000 1.138 303 R CA 1.921 58.043 56.100 0.038 0.000 0.936 303 R CB -0.191 30.171 30.300 0.104 0.000 0.839 303 R HN 0.183 nan 8.270 nan 0.000 0.429 304 S N 0.625 116.338 115.700 0.023 0.000 2.407 304 S HA -0.259 4.211 4.470 0.000 0.000 0.235 304 S C 1.721 176.333 174.600 0.020 0.000 1.036 304 S CA 1.654 59.873 58.200 0.033 0.000 1.013 304 S CB -0.285 62.927 63.200 0.020 0.000 0.820 304 S HN 0.369 nan 8.310 nan 0.000 0.476 305 Q N 0.796 120.588 119.800 -0.013 0.000 2.002 305 Q HA -0.096 4.245 4.340 0.000 0.000 0.204 305 Q C 2.161 178.164 176.000 0.004 0.000 0.988 305 Q CA 1.877 57.667 55.803 -0.023 0.000 0.843 305 Q CB -0.405 28.292 28.738 -0.068 0.000 0.908 305 Q HN 0.397 nan 8.270 nan 0.000 0.420 306 V N 0.989 120.914 119.914 0.018 0.000 2.343 306 V HA -0.326 3.794 4.120 0.000 0.000 0.247 306 V C 2.371 178.519 176.094 0.090 0.000 1.051 306 V CA 2.179 64.516 62.300 0.063 0.000 1.036 306 V CB -1.135 30.755 31.823 0.113 0.000 0.654 306 V HN 0.600 nan 8.190 nan 0.000 0.451 307 Q N 0.307 120.178 119.800 0.119 0.000 2.124 307 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 307 Q C 1.937 178.002 176.000 0.108 0.000 0.977 307 Q CA 2.433 58.361 55.803 0.208 0.000 0.850 307 Q CB -0.848 28.043 28.738 0.255 0.000 0.901 307 Q HN 0.394 nan 8.270 nan 0.000 0.429 308 V N 0.638 120.569 119.914 0.029 0.000 2.667 308 V HA -0.162 3.958 4.120 0.000 0.000 0.252 308 V C 2.162 178.206 176.094 -0.084 0.000 1.065 308 V CA 1.672 63.930 62.300 -0.069 0.000 1.083 308 V CB -0.314 31.491 31.823 -0.031 0.000 0.692 308 V HN 0.449 nan 8.190 nan 0.000 0.468 309 S N -0.343 115.346 115.700 -0.019 0.000 2.428 309 S HA -0.010 4.460 4.470 0.000 0.000 0.230 309 S C 1.830 176.443 174.600 0.022 0.000 1.014 309 S CA 1.018 59.221 58.200 0.005 0.000 0.957 309 S CB -0.139 63.076 63.200 0.025 0.000 0.784 309 S HN 0.519 nan 8.310 nan 0.000 0.499 310 L N 1.195 122.430 121.223 0.020 0.000 2.095 310 L HA -0.027 4.313 4.340 0.000 0.000 0.204 310 L C 2.494 179.337 176.870 -0.045 0.000 1.080 310 L CA 1.455 56.339 54.840 0.073 0.000 0.759 310 L CB -0.336 41.835 42.059 0.187 0.000 0.914 310 L HN 0.361 nan 8.230 nan 0.000 0.439 311 E N -0.069 119.874 120.200 -0.428 0.000 2.077 311 E HA -0.266 4.084 4.350 0.000 0.000 0.193 311 E C 1.569 178.002 176.600 -0.278 0.000 0.989 311 E CA 1.658 57.602 56.400 -0.760 0.000 0.800 311 E CB 0.093 29.039 29.700 -1.258 0.000 0.746 311 E HN 0.478 nan 8.360 nan 0.000 0.452 312 D N -0.051 120.257 120.400 -0.154 0.000 2.087 312 D HA -0.216 4.424 4.640 0.000 0.000 0.192 312 D C 1.707 178.011 176.300 0.008 0.000 0.993 312 D CA 1.317 55.282 54.000 -0.058 0.000 0.828 312 D CB -0.796 39.993 40.800 -0.019 0.000 0.968 312 D HN 0.291 nan 8.370 nan 0.000 0.448 313 Y N 1.528 121.804 120.300 -0.040 0.000 2.139 313 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 313 Y C 2.164 178.092 175.900 0.046 0.000 1.179 313 Y CA 1.375 59.481 58.100 0.009 0.000 1.161 313 Y CB -0.242 38.236 38.460 0.031 0.000 0.970 313 Y HN -0.065 nan 8.280 nan 0.000 0.511 314 I N 1.134 121.754 120.570 0.083 0.000 2.208 314 I HA -0.323 3.847 4.170 0.000 0.000 0.245 314 I C 1.743 177.883 176.117 0.038 0.000 1.097 314 I CA 2.156 63.507 61.300 0.085 0.000 1.363 314 I CB -1.589 36.473 38.000 0.103 0.000 1.051 314 I HN 0.530 nan 8.210 nan 0.000 0.413 315 N N -0.259 118.426 118.700 -0.025 0.000 2.463 315 N HA -0.119 4.621 4.740 0.000 0.000 0.181 315 N C 1.074 176.544 175.510 -0.068 0.000 1.078 315 N CA 0.653 53.689 53.050 -0.025 0.000 0.902 315 N CB -0.241 38.226 38.487 -0.034 0.000 0.970 315 N HN 0.206 nan 8.380 nan 0.000 0.451 316 D N 0.127 120.453 120.400 -0.124 0.000 2.240 316 D HA 0.059 4.699 4.640 0.000 0.000 0.206 316 D C 1.568 177.728 176.300 -0.234 0.000 0.963 316 D CA 0.316 54.225 54.000 -0.152 0.000 0.863 316 D CB 0.026 40.742 40.800 -0.139 0.000 0.973 316 D HN 0.094 nan 8.370 nan 0.000 0.501 317 R N 0.523 120.808 120.500 -0.359 0.000 2.285 317 R HA -0.047 4.293 4.340 0.000 0.000 0.213 317 R C 0.891 176.923 176.300 -0.446 0.000 1.068 317 R CA 0.512 56.318 56.100 -0.490 0.000 1.004 317 R CB 0.071 29.995 30.300 -0.627 0.000 0.873 317 R HN 0.268 nan 8.270 nan 0.000 0.467 318 Q N -1.632 118.031 119.800 -0.229 0.000 3.222 318 Q HA -0.288 4.052 4.340 0.000 0.000 0.210 318 Q C -0.361 175.639 176.000 -0.001 0.000 2.766 318 Q CA 1.500 57.224 55.803 -0.132 0.000 0.323 318 Q CB -1.457 27.181 28.738 -0.168 0.000 0.469 318 Q HN 0.394 nan 8.270 nan 0.000 0.462 319 Y N 2.422 122.688 120.300 -0.058 0.000 2.725 319 Y HA -0.194 4.356 4.550 0.000 0.000 0.098 319 Y C 1.040 176.923 175.900 -0.028 0.000 1.819 319 Y CA 0.998 59.075 58.100 -0.037 0.000 1.226 319 Y CB -1.054 37.387 38.460 -0.033 0.000 1.865 319 Y HN 0.534 nan 8.280 nan 0.000 0.293 320 D N -0.607 119.855 120.400 0.103 0.000 2.403 320 D HA -0.095 4.545 4.640 0.000 0.000 0.227 320 D C 0.793 177.129 176.300 0.061 0.000 0.995 320 D CA 0.871 54.907 54.000 0.059 0.000 0.928 320 D CB 0.165 40.984 40.800 0.031 0.000 0.887 320 D HN 0.322 nan 8.370 nan 0.000 0.529 321 S N -0.066 115.685 115.700 0.085 0.000 2.452 321 S HA 0.345 4.815 4.470 0.000 0.000 0.284 321 S C 0.099 174.718 174.600 0.031 0.000 1.171 321 S CA -0.822 57.405 58.200 0.046 0.000 1.064 321 S CB 0.708 63.927 63.200 0.031 0.000 0.967 321 S HN -0.042 nan 8.310 nan 0.000 0.484 322 R N 2.405 122.917 120.500 0.020 0.000 2.707 322 R HA 0.487 4.827 4.340 0.000 0.000 0.270 322 R C 1.329 177.633 176.300 0.006 0.000 1.083 322 R CA 0.952 57.063 56.100 0.018 0.000 1.182 322 R CB 0.026 30.336 30.300 0.017 0.000 1.084 322 R HN 0.958 nan 8.270 nan 0.000 0.528 323 G N 1.025 109.837 108.800 0.020 0.000 2.350 323 G HA2 -0.323 3.637 3.960 0.000 0.000 0.298 323 G HA3 -0.323 3.637 3.960 0.000 0.000 0.298 323 G C 0.598 175.492 174.900 -0.010 0.000 1.037 323 G CA 0.837 45.946 45.100 0.015 0.000 1.074 323 G HN 0.571 nan 8.290 nan 0.000 0.511 324 R N -0.483 120.015 120.500 -0.002 0.000 2.064 324 R HA 0.296 4.636 4.340 0.000 0.000 0.221 324 R C 2.214 178.529 176.300 0.025 0.000 1.136 324 R CA 1.290 57.352 56.100 -0.064 0.000 0.980 324 R CB -0.337 29.864 30.300 -0.165 0.000 0.876 324 R HN 0.488 nan 8.270 nan 0.000 0.437 325 F N 0.409 120.321 119.950 -0.064 0.000 2.065 325 F HA -0.196 4.331 4.527 0.000 0.000 0.298 325 F C 1.934 177.711 175.800 -0.039 0.000 1.112 325 F CA 1.787 59.765 58.000 -0.036 0.000 1.212 325 F CB -0.451 38.543 39.000 -0.010 0.000 0.975 325 F HN 0.225 nan 8.300 nan 0.000 0.476 326 G N -0.669 108.053 108.800 -0.130 0.000 2.421 326 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 326 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 326 G C 1.293 176.080 174.900 -0.187 0.000 1.171 326 G CA 0.946 45.907 45.100 -0.231 0.000 0.775 326 G HN 0.365 nan 8.290 nan 0.000 0.543 327 E N 0.125 120.254 120.200 -0.117 0.000 2.130 327 E HA -0.073 4.277 4.350 0.000 0.000 0.196 327 E C 2.610 179.135 176.600 -0.124 0.000 0.998 327 E CA 0.716 57.054 56.400 -0.104 0.000 0.806 327 E CB -0.252 29.393 29.700 -0.091 0.000 0.738 327 E HN 0.468 nan 8.360 nan 0.000 0.459 328 L N -0.374 120.760 121.223 -0.148 0.000 2.044 328 L HA -0.126 4.214 4.340 0.000 0.000 0.205 328 L C 2.407 179.184 176.870 -0.155 0.000 1.075 328 L CA 0.864 55.614 54.840 -0.152 0.000 0.747 328 L CB -0.545 41.440 42.059 -0.123 0.000 0.903 328 L HN 0.203 nan 8.230 nan 0.000 0.435 329 L N -0.101 120.973 121.223 -0.248 0.000 2.127 329 L HA -0.233 4.107 4.340 0.000 0.000 0.211 329 L C 2.470 179.246 176.870 -0.157 0.000 1.089 329 L CA 1.065 55.755 54.840 -0.249 0.000 0.757 329 L CB -0.465 41.338 42.059 -0.428 0.000 0.899 329 L HN 0.336 nan 8.230 nan 0.000 0.434 330 L N -0.369 120.771 121.223 -0.138 0.000 2.362 330 L HA -0.164 4.176 4.340 0.000 0.000 0.219 330 L C 2.117 178.956 176.870 -0.051 0.000 1.134 330 L CA 0.595 55.381 54.840 -0.089 0.000 0.807 330 L CB -0.269 41.743 42.059 -0.079 0.000 0.927 330 L HN 0.351 nan 8.230 nan 0.000 0.447 331 L N -0.715 120.486 121.223 -0.036 0.000 2.599 331 L HA -0.064 4.276 4.340 0.000 0.000 0.230 331 L C 2.130 179.008 176.870 0.013 0.000 1.141 331 L CA 0.303 55.153 54.840 0.017 0.000 0.877 331 L CB -0.227 41.883 42.059 0.084 0.000 1.009 331 L HN 0.344 nan 8.230 nan 0.000 0.447 332 L N 0.202 121.411 121.223 -0.023 0.000 2.109 332 L HA -0.067 4.273 4.340 0.000 0.000 0.207 332 L C -0.124 176.737 176.870 -0.016 0.000 1.086 332 L CA 1.082 55.906 54.840 -0.027 0.000 0.760 332 L CB -1.537 40.490 42.059 -0.054 0.000 0.910 332 L HN 0.210 nan 8.230 nan 0.000 0.437 333 P HA -0.072 nan 4.420 nan 0.000 0.219 333 P C 1.597 178.886 177.300 -0.018 0.000 1.150 333 P CA 1.152 64.237 63.100 -0.026 0.000 0.814 333 P CB 0.049 31.725 31.700 -0.041 0.000 0.787 334 T N 0.140 114.689 114.554 -0.008 0.000 2.708 334 T HA -0.133 4.217 4.350 0.000 0.000 0.266 334 T C 1.620 176.329 174.700 0.016 0.000 1.037 334 T CA 0.964 63.065 62.100 0.002 0.000 1.146 334 T CB -0.931 67.945 68.868 0.015 0.000 0.865 334 T HN -0.016 nan 8.240 nan 0.000 0.435 335 L N 1.125 122.362 121.223 0.024 0.000 2.187 335 L HA -0.046 4.295 4.340 0.000 0.000 0.213 335 L C 2.357 179.265 176.870 0.062 0.000 1.100 335 L CA 1.706 56.564 54.840 0.030 0.000 0.765 335 L CB -0.710 41.359 42.059 0.018 0.000 0.904 335 L HN 0.274 nan 8.230 nan 0.000 0.437 336 Q N -1.936 117.905 119.800 0.068 0.000 2.123 336 Q HA -0.142 4.198 4.340 0.000 0.000 0.196 336 Q C 2.354 178.419 176.000 0.107 0.000 0.958 336 Q CA 1.243 57.121 55.803 0.126 0.000 0.841 336 Q CB 0.077 28.870 28.738 0.091 0.000 0.915 336 Q HN 0.592 nan 8.270 nan 0.000 0.455 337 S N 0.430 116.137 115.700 0.011 0.000 2.343 337 S HA -0.153 4.317 4.470 0.000 0.000 0.219 337 S C 1.911 176.553 174.600 0.069 0.000 1.033 337 S CA 1.305 59.491 58.200 -0.024 0.000 1.014 337 S CB -0.370 62.802 63.200 -0.046 0.000 0.915 337 S HN 0.442 nan 8.310 nan 0.000 0.435 338 I N 1.154 121.759 120.570 0.058 0.000 2.264 338 I HA -0.158 4.012 4.170 0.000 0.000 0.248 338 I C 2.601 178.774 176.117 0.093 0.000 1.111 338 I CA 1.503 62.839 61.300 0.060 0.000 1.382 338 I CB -0.788 37.230 38.000 0.030 0.000 1.060 338 I HN 0.359 nan 8.210 nan 0.000 0.418 339 T N -0.488 114.143 114.554 0.127 0.000 2.777 339 T HA -0.185 4.165 4.350 0.000 0.000 0.266 339 T C 1.407 176.211 174.700 0.172 0.000 1.040 339 T CA 1.301 63.479 62.100 0.130 0.000 1.141 339 T CB -0.294 68.660 68.868 0.143 0.000 0.868 339 T HN 0.344 nan 8.240 nan 0.000 0.444 340 W N 1.695 122.992 121.300 -0.006 0.000 2.332 340 W HA -0.131 4.529 4.660 0.000 0.000 0.321 340 W C 2.750 179.259 176.519 -0.017 0.000 1.219 340 W CA 1.342 58.680 57.345 -0.012 0.000 1.277 340 W CB -0.898 28.556 29.460 -0.010 0.000 1.161 340 W HN 0.298 nan 8.180 nan 0.000 0.476 341 Q N -0.154 119.799 119.800 0.256 0.000 2.152 341 Q HA -0.302 4.039 4.340 0.000 0.000 0.206 341 Q C 2.229 178.263 176.000 0.058 0.000 0.985 341 Q CA 2.489 58.367 55.803 0.126 0.000 0.863 341 Q CB -0.517 28.269 28.738 0.079 0.000 0.904 341 Q HN 0.385 nan 8.270 nan 0.000 0.422 342 M N -0.206 119.425 119.600 0.052 0.000 2.123 342 M HA -0.111 4.369 4.480 0.000 0.000 0.263 342 M C 1.866 178.161 176.300 -0.009 0.000 1.069 342 M CA 1.416 56.723 55.300 0.012 0.000 1.133 342 M CB -0.021 32.586 32.600 0.012 0.000 1.356 342 M HN 0.334 nan 8.290 nan 0.000 0.415 343 I N 0.475 121.031 120.570 -0.023 0.000 2.335 343 I HA -0.301 3.869 4.170 0.000 0.000 0.251 343 I C 1.936 178.011 176.117 -0.071 0.000 1.129 343 I CA 1.445 62.701 61.300 -0.073 0.000 1.402 343 I CB -0.573 37.333 38.000 -0.157 0.000 1.069 343 I HN 0.432 nan 8.210 nan 0.000 0.424 344 E N 0.419 120.592 120.200 -0.045 0.000 2.047 344 E HA -0.217 4.133 4.350 0.000 0.000 0.191 344 E C 2.224 178.821 176.600 -0.006 0.000 0.987 344 E CA 0.817 57.202 56.400 -0.026 0.000 0.799 344 E CB -0.119 29.587 29.700 0.010 0.000 0.752 344 E HN 0.482 nan 8.360 nan 0.000 0.449 345 Q N 0.700 120.490 119.800 -0.017 0.000 2.045 345 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 345 Q C 2.422 178.438 176.000 0.027 0.000 0.991 345 Q CA 1.312 57.103 55.803 -0.020 0.000 0.851 345 Q CB -0.440 28.273 28.738 -0.041 0.000 0.911 345 Q HN 0.408 nan 8.270 nan 0.000 0.418 346 I N 1.031 121.601 120.570 0.000 0.000 2.248 346 I HA -0.310 3.860 4.170 0.000 0.000 0.248 346 I C 2.582 178.697 176.117 -0.003 0.000 1.107 346 I CA 1.144 62.443 61.300 -0.003 0.000 1.373 346 I CB -0.288 37.698 38.000 -0.024 0.000 1.055 346 I HN 0.245 nan 8.210 nan 0.000 0.418 347 Q N -0.136 119.655 119.800 -0.015 0.000 2.079 347 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 347 Q C 2.175 178.139 176.000 -0.060 0.000 0.974 347 Q CA 1.732 57.510 55.803 -0.041 0.000 0.840 347 Q CB -0.429 28.275 28.738 -0.057 0.000 0.898 347 Q HN 0.476 nan 8.270 nan 0.000 0.430 348 F N 0.712 120.542 119.950 -0.201 0.000 2.146 348 F HA -0.183 4.344 4.527 0.000 0.000 0.298 348 F C 1.973 177.637 175.800 -0.227 0.000 1.096 348 F CA 0.677 58.476 58.000 -0.334 0.000 1.275 348 F CB -0.137 38.684 39.000 -0.298 0.000 1.008 348 F HN -0.026 nan 8.300 nan 0.000 0.480 349 I N 0.730 121.389 120.570 0.149 0.000 2.286 349 I HA -0.273 3.897 4.170 0.000 0.000 0.248 349 I C 2.472 178.602 176.117 0.022 0.000 1.115 349 I CA 1.465 62.830 61.300 0.107 0.000 1.392 349 I CB -0.718 37.327 38.000 0.076 0.000 1.065 349 I HN 0.103 nan 8.210 nan 0.000 0.418 350 K N 0.332 120.724 120.400 -0.013 0.000 2.044 350 K HA -0.053 4.267 4.320 0.000 0.000 0.204 350 K C 2.090 178.688 176.600 -0.003 0.000 1.049 350 K CA 1.082 57.362 56.287 -0.012 0.000 0.945 350 K CB -0.084 32.403 32.500 -0.021 0.000 0.724 350 K HN 0.241 nan 8.250 nan 0.000 0.440 351 L N 0.073 121.272 121.223 -0.041 0.000 2.275 351 L HA -0.044 4.296 4.340 0.000 0.000 0.215 351 L C 1.101 178.205 176.870 0.390 0.000 1.119 351 L CA 0.847 55.731 54.840 0.074 0.000 0.790 351 L CB -0.046 41.998 42.059 -0.025 0.000 0.919 351 L HN 0.122 nan 8.230 nan 0.000 0.443 352 F N -0.252 119.538 119.950 -0.267 0.000 2.923 352 F HA 0.287 4.814 4.527 0.000 0.000 0.314 352 F C 1.439 177.159 175.800 -0.133 0.000 1.196 352 F CA -0.639 57.209 58.000 -0.253 0.000 1.320 352 F CB 0.294 39.024 39.000 -0.451 0.000 0.953 352 F HN 0.090 nan 8.300 nan 0.000 0.505 353 G N 1.619 110.466 108.800 0.078 0.000 2.447 353 G HA2 -0.336 3.624 3.960 0.000 0.000 0.293 353 G HA3 -0.336 3.624 3.960 0.000 0.000 0.293 353 G C 0.675 175.601 174.900 0.044 0.000 0.894 353 G CA 0.470 45.593 45.100 0.037 0.000 1.066 353 G HN 0.559 nan 8.290 nan 0.000 0.503 354 M N -0.449 119.190 119.600 0.065 0.000 2.495 354 M HA 0.476 4.956 4.480 0.000 0.000 0.237 354 M C 0.930 177.256 176.300 0.044 0.000 1.131 354 M CA 1.089 56.431 55.300 0.071 0.000 1.032 354 M CB 0.368 33.043 32.600 0.125 0.000 1.513 354 M HN 0.822 nan 8.290 nan 0.000 0.488 355 A N -0.127 122.710 122.820 0.029 0.000 2.550 355 A HA 0.566 4.886 4.320 0.000 0.000 0.295 355 A C -1.690 175.897 177.584 0.006 0.000 1.001 355 A CA -0.990 51.054 52.037 0.012 0.000 0.660 355 A CB 0.931 19.935 19.000 0.008 0.000 1.308 355 A HN 0.031 nan 8.150 nan 0.000 0.426 356 K N 1.711 122.109 120.400 -0.002 0.000 2.263 356 K HA 0.576 4.896 4.320 0.000 0.000 0.272 356 K C 0.950 177.545 176.600 -0.008 0.000 1.033 356 K CA -0.705 55.579 56.287 -0.004 0.000 0.884 356 K CB 0.231 32.727 32.500 -0.006 0.000 1.107 356 K HN 0.532 nan 8.250 nan 0.000 0.460 357 I N 1.482 122.047 120.570 -0.008 0.000 2.323 357 I HA -0.040 4.130 4.170 0.000 0.000 0.159 357 I C 0.068 176.178 176.117 -0.012 0.000 1.021 357 I CA 1.008 62.301 61.300 -0.012 0.000 1.338 357 I CB -0.642 37.349 38.000 -0.014 0.000 1.134 357 I HN 0.766 nan 8.210 nan 0.000 0.423 358 D N -2.302 118.091 120.400 -0.011 0.000 2.367 358 D HA 0.017 4.657 4.640 0.000 0.000 0.176 358 D C 0.259 176.554 176.300 -0.008 0.000 0.959 358 D CA -0.159 53.836 54.000 -0.008 0.000 0.952 358 D CB -0.092 40.703 40.800 -0.008 0.000 4.022 358 D HN 0.314 nan 8.370 nan 0.000 0.476 359 N N 2.165 120.861 118.700 -0.006 0.000 2.187 359 N HA -0.229 4.511 4.740 0.000 0.000 0.194 359 N C 1.585 177.092 175.510 -0.005 0.000 1.002 359 N CA 1.098 54.145 53.050 -0.005 0.000 0.882 359 N CB 0.142 38.627 38.487 -0.003 0.000 1.003 359 N HN 0.403 nan 8.380 nan 0.000 0.443 360 L N -0.025 121.197 121.223 -0.003 0.000 1.993 360 L HA -0.131 4.209 4.340 0.000 0.000 0.206 360 L C 1.785 178.651 176.870 -0.006 0.000 1.074 360 L CA 1.088 55.928 54.840 -0.001 0.000 0.746 360 L CB -0.380 41.680 42.059 0.003 0.000 0.896 360 L HN 0.212 nan 8.230 nan 0.000 0.435 361 L N 0.080 121.297 121.223 -0.010 0.000 2.189 361 L HA -0.269 4.072 4.340 0.000 0.000 0.214 361 L C 2.481 179.337 176.870 -0.024 0.000 1.097 361 L CA 1.499 56.330 54.840 -0.016 0.000 0.764 361 L CB -0.742 41.306 42.059 -0.018 0.000 0.900 361 L HN 0.386 nan 8.230 nan 0.000 0.436 362 Q N -0.145 119.642 119.800 -0.022 0.000 2.020 362 Q HA -0.210 4.130 4.340 0.000 0.000 0.198 362 Q C 2.171 178.155 176.000 -0.028 0.000 0.974 362 Q CA 1.602 57.389 55.803 -0.027 0.000 0.829 362 Q CB -0.125 28.600 28.738 -0.021 0.000 0.894 362 Q HN 0.348 nan 8.270 nan 0.000 0.433 363 E N -0.943 119.246 120.200 -0.018 0.000 2.204 363 E HA -0.037 4.313 4.350 0.000 0.000 0.194 363 E C 1.419 178.010 176.600 -0.014 0.000 0.989 363 E CA 1.192 57.584 56.400 -0.014 0.000 0.824 363 E CB 0.115 29.813 29.700 -0.003 0.000 0.756 363 E HN 0.448 nan 8.360 nan 0.000 0.477 364 M N -1.635 117.956 119.600 -0.015 0.000 2.449 364 M HA 0.103 4.583 4.480 0.000 0.000 0.262 364 M C 0.701 176.982 176.300 -0.031 0.000 1.152 364 M CA 0.039 55.331 55.300 -0.013 0.000 1.104 364 M CB 0.682 33.282 32.600 0.001 0.000 1.416 364 M HN 0.067 nan 8.290 nan 0.000 0.519 365 L N -0.590 120.608 121.223 -0.043 0.000 2.388 365 L HA 0.181 4.521 4.340 0.000 0.000 0.209 365 L C 1.567 178.376 176.870 -0.101 0.000 1.061 365 L CA 1.111 55.913 54.840 -0.064 0.000 0.834 365 L CB 0.051 42.079 42.059 -0.051 0.000 1.029 365 L HN 0.178 nan 8.230 nan 0.000 0.473 366 L N -1.204 119.967 121.223 -0.087 0.000 2.640 366 L HA 0.434 4.774 4.340 0.000 0.000 0.230 366 L C 1.072 177.883 176.870 -0.098 0.000 1.123 366 L CA 0.145 54.922 54.840 -0.104 0.000 0.900 366 L CB -0.767 41.245 42.059 -0.079 0.000 1.146 366 L HN 0.297 nan 8.230 nan 0.000 0.484 367 G N 0.000 108.751 108.800 -0.081 0.000 5.446 367 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 367 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 367 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925