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 3fs1_1_A DATA FIRST_RESID 139 DATA SEQUENCE SLPSINALLQ AEVLSRQITS PVSGINGDIR AKKIASIADV CESMKEQLLV DATA SEQUENCE LVEWAKYIPA FCELPLDDQV ALLRAHAGEH LLLGATKRSM VFKDVLLLGN DATA SEQUENCE DYIVPRHCPE LAEMSRVSIR ILDELVLPFQ ELQIDDNEYA YLKAIIFFDP DATA SEQUENCE DAKGLSDPGK IKRLRSQVQV SLEDYINDRQ YDSRGRFGEL LLLLPTLQSI DATA SEQUENCE TWQMIEQIQF IKLFGMAKID NLLQEMLLGG 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 0.000 174.577 174.600 -0.038 0.000 1.055 139 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 139 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 140 L N 4.057 125.268 121.223 -0.019 0.000 2.287 140 L HA 0.433 4.773 4.340 -0.000 0.000 0.280 140 L C -2.217 174.654 176.870 0.001 0.000 1.055 140 L CA -1.766 53.069 54.840 -0.008 0.000 0.863 140 L CB 0.397 42.459 42.059 0.006 0.000 1.245 140 L HN 0.430 nan 8.230 nan 0.000 0.432 141 P HA 0.090 nan 4.420 nan 0.000 0.273 141 P C 0.133 177.456 177.300 0.039 0.000 1.319 141 P CA -0.173 62.938 63.100 0.018 0.000 0.885 141 P CB 0.527 32.247 31.700 0.033 0.000 1.015 142 S N 2.651 118.365 115.700 0.023 0.000 2.579 142 S HA 0.046 4.516 4.470 -0.000 0.000 0.275 142 S C 1.319 175.907 174.600 -0.020 0.000 1.345 142 S CA -0.639 57.576 58.200 0.026 0.000 1.031 142 S CB 0.476 63.686 63.200 0.018 0.000 0.892 142 S HN 0.260 nan 8.310 nan 0.000 0.529 143 I N 1.763 122.300 120.570 -0.054 0.000 2.248 143 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 143 I C 2.003 178.038 176.117 -0.137 0.000 1.107 143 I CA 1.581 62.749 61.300 -0.219 0.000 1.373 143 I CB -0.803 37.031 38.000 -0.278 0.000 1.055 143 I HN 0.719 nan 8.210 nan 0.000 0.418 144 N N 0.770 119.432 118.700 -0.064 0.000 2.084 144 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 144 N C 1.921 177.403 175.510 -0.046 0.000 1.030 144 N CA 1.644 54.667 53.050 -0.045 0.000 0.849 144 N CB -0.392 38.083 38.487 -0.020 0.000 1.012 144 N HN 0.512 nan 8.380 nan 0.000 0.423 145 A N 1.709 124.506 122.820 -0.039 0.000 1.908 145 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 145 A C 2.400 179.946 177.584 -0.062 0.000 1.181 145 A CA 1.054 53.066 52.037 -0.043 0.000 0.627 145 A CB -0.716 18.267 19.000 -0.027 0.000 0.818 145 A HN 0.204 nan 8.150 nan 0.000 0.445 146 L N -1.400 119.788 121.223 -0.057 0.000 2.072 146 L HA -0.124 4.215 4.340 -0.000 0.000 0.205 146 L C 2.425 179.309 176.870 0.024 0.000 1.079 146 L CA 0.563 55.392 54.840 -0.018 0.000 0.752 146 L CB -0.477 41.563 42.059 -0.031 0.000 0.906 146 L HN 0.285 nan 8.230 nan 0.000 0.436 147 L N 0.008 121.214 121.223 -0.027 0.000 2.093 147 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 147 L C 2.607 179.471 176.870 -0.009 0.000 1.085 147 L CA 1.662 56.498 54.840 -0.007 0.000 0.755 147 L CB -0.957 41.079 42.059 -0.039 0.000 0.904 147 L HN 0.372 nan 8.230 nan 0.000 0.435 148 Q N -0.675 119.097 119.800 -0.048 0.000 2.016 148 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 148 Q C 2.187 178.094 176.000 -0.155 0.000 0.978 148 Q CA 1.809 57.554 55.803 -0.096 0.000 0.833 148 Q CB -0.179 28.498 28.738 -0.101 0.000 0.895 148 Q HN 0.387 nan 8.270 nan 0.000 0.427 149 A N 0.883 123.620 122.820 -0.137 0.000 1.927 149 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 149 A C 1.940 179.582 177.584 0.096 0.000 1.185 149 A CA 2.061 54.017 52.037 -0.135 0.000 0.639 149 A CB -0.895 17.927 19.000 -0.298 0.000 0.820 149 A HN 0.644 nan 8.150 nan 0.000 0.451 150 E N -0.026 120.291 120.200 0.195 0.000 2.017 150 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 150 E C 1.854 178.515 176.600 0.101 0.000 0.997 150 E CA 1.880 58.428 56.400 0.247 0.000 0.804 150 E CB -0.604 29.221 29.700 0.209 0.000 0.757 150 E HN 0.249 nan 8.360 nan 0.000 0.448 151 V N 0.863 120.787 119.914 0.017 0.000 2.295 151 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 151 V C 2.585 178.638 176.094 -0.068 0.000 1.049 151 V CA 1.903 64.188 62.300 -0.026 0.000 1.024 151 V CB -0.568 31.226 31.823 -0.049 0.000 0.648 151 V HN 0.292 nan 8.190 nan 0.000 0.447 152 L N 0.790 121.903 121.223 -0.184 0.000 2.093 152 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 152 L C 2.751 179.563 176.870 -0.097 0.000 1.085 152 L CA 1.627 56.283 54.840 -0.306 0.000 0.755 152 L CB -0.709 40.816 42.059 -0.890 0.000 0.904 152 L HN 0.558 nan 8.230 nan 0.000 0.435 153 S N 0.181 115.898 115.700 0.028 0.000 2.382 153 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 153 S C 1.800 176.471 174.600 0.119 0.000 1.027 153 S CA 0.706 59.024 58.200 0.196 0.000 0.991 153 S CB -0.406 62.968 63.200 0.289 0.000 0.823 153 S HN 0.401 nan 8.310 nan 0.000 0.469 154 R N 1.034 121.576 120.500 0.071 0.000 2.535 154 R HA 0.241 4.581 4.340 -0.000 0.000 0.233 154 R C 1.570 177.893 176.300 0.039 0.000 1.202 154 R CA 0.155 56.285 56.100 0.049 0.000 1.205 154 R CB -0.179 30.141 30.300 0.033 0.000 1.153 154 R HN 0.633 nan 8.270 nan 0.000 0.512 155 Q N -0.012 119.817 119.800 0.049 0.000 2.423 155 Q HA 0.058 4.398 4.340 -0.000 0.000 0.231 155 Q C 1.987 178.015 176.000 0.047 0.000 0.894 155 Q CA 0.240 56.067 55.803 0.040 0.000 0.938 155 Q CB 0.363 29.125 28.738 0.041 0.000 1.079 155 Q HN 0.397 nan 8.270 nan 0.000 0.552 156 I N -1.055 119.552 120.570 0.061 0.000 2.756 156 I HA -0.009 4.161 4.170 -0.000 0.000 0.262 156 I C 0.496 176.639 176.117 0.043 0.000 1.225 156 I CA 0.513 61.846 61.300 0.055 0.000 1.472 156 I CB -0.255 37.783 38.000 0.064 0.000 1.094 156 I HN -0.226 nan 8.210 nan 0.000 0.454 157 T N 3.080 117.659 114.554 0.041 0.000 2.853 157 T HA 0.157 4.507 4.350 -0.000 0.000 0.298 157 T C 0.596 175.314 174.700 0.030 0.000 0.978 157 T CA 0.294 62.415 62.100 0.035 0.000 1.152 157 T CB 0.369 69.257 68.868 0.034 0.000 0.914 157 T HN 0.601 nan 8.240 nan 0.000 0.539 158 S N 4.497 120.214 115.700 0.029 0.000 2.558 158 S HA 0.112 4.582 4.470 -0.000 0.000 0.291 158 S C -2.488 172.124 174.600 0.020 0.000 1.306 158 S CA -1.280 56.935 58.200 0.025 0.000 1.056 158 S CB -0.250 62.966 63.200 0.026 0.000 0.836 158 S HN 0.381 nan 8.310 nan 0.000 0.504 159 P HA 0.252 nan 4.420 nan 0.000 0.265 159 P C -0.346 176.957 177.300 0.004 0.000 1.222 159 P CA -0.417 62.689 63.100 0.010 0.000 0.767 159 P CB 0.337 32.042 31.700 0.008 0.000 0.801 160 V N 0.449 120.364 119.914 0.003 0.000 2.919 160 V HA 0.498 4.618 4.120 -0.000 0.000 0.316 160 V C 1.283 177.373 176.094 -0.008 0.000 1.077 160 V CA -0.320 61.975 62.300 -0.008 0.000 0.977 160 V CB 1.565 33.382 31.823 -0.011 0.000 1.039 160 V HN 0.444 nan 8.190 nan 0.000 0.441 161 S N 1.505 117.195 115.700 -0.017 0.000 2.368 161 S HA 0.216 4.686 4.470 -0.000 0.000 0.224 161 S C 1.605 176.208 174.600 0.005 0.000 1.029 161 S CA 1.074 59.269 58.200 -0.009 0.000 0.988 161 S CB -0.954 62.236 63.200 -0.017 0.000 0.838 161 S HN 2.481 nan 8.310 nan 0.000 0.462 162 G N 2.355 111.158 108.800 0.004 0.000 2.565 162 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.295 162 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.295 162 G C 0.613 175.561 174.900 0.079 0.000 1.165 162 G CA 0.305 45.425 45.100 0.033 0.000 0.977 162 G HN 0.597 nan 8.290 nan 0.000 0.546 163 I N 1.928 122.562 120.570 0.107 0.000 3.578 163 I HA 0.064 4.234 4.170 -0.000 0.000 0.295 163 I C 2.160 178.335 176.117 0.095 0.000 1.280 163 I CA 1.114 62.513 61.300 0.165 0.000 1.347 163 I CB -0.452 37.606 38.000 0.096 0.000 1.051 163 I HN 0.434 nan 8.210 nan 0.000 0.460 164 N N 0.758 119.490 118.700 0.053 0.000 2.376 164 N HA 0.011 4.751 4.740 -0.000 0.000 0.177 164 N C 1.147 176.675 175.510 0.029 0.000 1.024 164 N CA 0.281 53.350 53.050 0.032 0.000 0.893 164 N CB 0.051 38.548 38.487 0.016 0.000 0.980 164 N HN 0.261 nan 8.380 nan 0.000 0.439 165 G N 0.102 108.917 108.800 0.026 0.000 2.425 165 G HA2 0.075 4.035 3.960 -0.000 0.000 0.302 165 G HA3 0.075 4.035 3.960 -0.000 0.000 0.302 165 G C -0.907 174.001 174.900 0.013 0.000 1.159 165 G CA -0.430 44.675 45.100 0.008 0.000 0.865 165 G HN -0.023 nan 8.290 nan 0.000 0.515 166 D N 1.108 121.507 120.400 -0.002 0.000 2.401 166 D HA -0.031 4.609 4.640 -0.000 0.000 0.254 166 D C 1.434 177.707 176.300 -0.045 0.000 1.192 166 D CA -0.419 53.580 54.000 -0.001 0.000 0.885 166 D CB 1.188 41.985 40.800 -0.006 0.000 1.147 166 D HN 0.105 nan 8.370 nan 0.000 0.478 167 I N 5.024 125.556 120.570 -0.063 0.000 2.264 167 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 167 I C 2.153 178.185 176.117 -0.142 0.000 1.111 167 I CA 1.352 62.534 61.300 -0.197 0.000 1.382 167 I CB 0.071 37.850 38.000 -0.368 0.000 1.060 167 I HN 0.398 nan 8.210 nan 0.000 0.418 168 R N 0.333 120.786 120.500 -0.078 0.000 2.200 168 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 168 R C 1.934 178.201 176.300 -0.055 0.000 1.127 168 R CA 1.151 57.218 56.100 -0.056 0.000 0.989 168 R CB -0.536 29.747 30.300 -0.029 0.000 0.869 168 R HN 0.443 nan 8.270 nan 0.000 0.459 169 A N 0.901 123.684 122.820 -0.061 0.000 2.275 169 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 169 A C 0.042 177.574 177.584 -0.086 0.000 1.201 169 A CA 0.027 52.027 52.037 -0.061 0.000 0.843 169 A CB 0.163 19.133 19.000 -0.051 0.000 0.873 169 A HN -0.046 nan 8.150 nan 0.000 0.492 170 K N 1.361 121.696 120.400 -0.108 0.000 2.185 170 K HA 0.270 4.590 4.320 -0.000 0.000 0.271 170 K C -0.406 176.125 176.600 -0.115 0.000 1.013 170 K CA -0.252 55.949 56.287 -0.142 0.000 0.943 170 K CB 0.945 33.347 32.500 -0.164 0.000 0.998 170 K HN 0.205 nan 8.250 nan 0.000 0.468 171 K N 1.908 122.215 120.400 -0.155 0.000 2.270 171 K HA 0.175 4.495 4.320 -0.000 0.000 0.276 171 K C 0.317 176.960 176.600 0.072 0.000 1.023 171 K CA -0.584 55.672 56.287 -0.052 0.000 0.955 171 K CB 0.508 32.956 32.500 -0.085 0.000 0.975 171 K HN 0.338 nan 8.250 nan 0.000 0.471 172 I N 2.823 123.445 120.570 0.086 0.000 2.662 172 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 172 I C 0.964 177.184 176.117 0.172 0.000 1.161 172 I CA 0.101 61.456 61.300 0.092 0.000 1.415 172 I CB -0.427 37.592 38.000 0.031 0.000 1.385 172 I HN 0.638 nan 8.210 nan 0.000 0.552 173 A N 6.092 128.998 122.820 0.144 0.000 2.498 173 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 173 A C 0.786 178.331 177.584 -0.065 0.000 1.068 173 A CA -0.153 51.886 52.037 0.003 0.000 0.766 173 A CB 0.127 19.114 19.000 -0.020 0.000 1.003 173 A HN 0.868 nan 8.150 nan 0.000 0.497 174 S N 1.593 117.200 115.700 -0.154 0.000 2.713 174 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 174 S C 1.047 175.578 174.600 -0.115 0.000 1.168 174 S CA -0.386 57.745 58.200 -0.114 0.000 0.994 174 S CB 0.471 63.598 63.200 -0.121 0.000 1.054 174 S HN 0.515 nan 8.310 nan 0.000 0.555 175 I N 0.783 121.309 120.570 -0.073 0.000 2.315 175 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 175 I C 2.813 178.888 176.117 -0.071 0.000 1.117 175 I CA 1.369 62.637 61.300 -0.053 0.000 1.404 175 I CB -0.792 37.197 38.000 -0.019 0.000 1.071 175 I HN 0.846 nan 8.210 nan 0.000 0.419 176 A N 0.424 123.192 122.820 -0.087 0.000 1.933 176 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 176 A C 1.926 179.427 177.584 -0.138 0.000 1.175 176 A CA 1.795 53.776 52.037 -0.092 0.000 0.628 176 A CB -0.445 18.505 19.000 -0.083 0.000 0.814 176 A HN 0.352 nan 8.150 nan 0.000 0.444 177 D N -0.239 120.020 120.400 -0.236 0.000 2.183 177 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 177 D C 2.068 178.250 176.300 -0.196 0.000 0.969 177 D CA 1.294 55.078 54.000 -0.361 0.000 0.842 177 D CB -0.251 40.070 40.800 -0.799 0.000 0.957 177 D HN 0.262 nan 8.370 nan 0.000 0.484 178 V N 0.976 120.810 119.914 -0.133 0.000 2.358 178 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 178 V C 2.745 178.815 176.094 -0.041 0.000 1.047 178 V CA 1.177 63.438 62.300 -0.064 0.000 1.035 178 V CB -0.609 31.187 31.823 -0.046 0.000 0.658 178 V HN 0.267 nan 8.190 nan 0.000 0.452 179 C N -0.088 119.186 119.300 -0.042 0.000 2.425 179 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 179 C C 2.836 177.814 174.990 -0.019 0.000 1.280 179 C CA 1.292 60.297 59.018 -0.023 0.000 1.744 179 C CB -0.730 26.998 27.740 -0.021 0.000 1.989 179 C HN 0.648 nan 8.230 nan 0.000 0.491 180 E N 1.002 121.181 120.200 -0.034 0.000 2.107 180 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 180 E C 2.297 178.896 176.600 -0.002 0.000 0.982 180 E CA 1.443 57.831 56.400 -0.019 0.000 0.809 180 E CB -0.474 29.207 29.700 -0.032 0.000 0.756 180 E HN 0.443 nan 8.360 nan 0.000 0.459 181 S N -0.851 114.847 115.700 -0.003 0.000 2.382 181 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 181 S C 1.901 176.510 174.600 0.015 0.000 1.027 181 S CA 1.332 59.543 58.200 0.019 0.000 0.991 181 S CB -0.205 63.012 63.200 0.028 0.000 0.823 181 S HN 0.311 nan 8.310 nan 0.000 0.469 182 M N 0.885 120.489 119.600 0.007 0.000 2.117 182 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 182 M C 2.304 178.613 176.300 0.015 0.000 1.065 182 M CA 1.578 56.885 55.300 0.011 0.000 1.114 182 M CB -0.342 32.264 32.600 0.010 0.000 1.361 182 M HN 0.251 nan 8.290 nan 0.000 0.408 183 K N 0.779 121.187 120.400 0.014 0.000 2.026 183 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 183 K C 1.642 178.254 176.600 0.020 0.000 1.048 183 K CA 1.676 57.974 56.287 0.017 0.000 0.929 183 K CB -0.074 32.435 32.500 0.014 0.000 0.713 183 K HN 0.370 nan 8.250 nan 0.000 0.439 184 E N -0.065 120.147 120.200 0.021 0.000 2.118 184 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 184 E C 2.175 178.789 176.600 0.024 0.000 0.992 184 E CA 1.062 57.477 56.400 0.025 0.000 0.804 184 E CB 0.098 29.815 29.700 0.030 0.000 0.741 184 E HN 0.337 nan 8.360 nan 0.000 0.458 185 Q N -0.177 119.634 119.800 0.019 0.000 2.331 185 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 185 Q C 2.073 178.076 176.000 0.005 0.000 0.944 185 Q CA 0.446 56.256 55.803 0.013 0.000 0.892 185 Q CB 0.073 28.817 28.738 0.011 0.000 0.983 185 Q HN 0.218 nan 8.270 nan 0.000 0.482 186 L N 0.221 121.451 121.223 0.013 0.000 2.093 186 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 186 L C 2.146 179.024 176.870 0.013 0.000 1.085 186 L CA 1.297 56.145 54.840 0.013 0.000 0.755 186 L CB -1.103 40.970 42.059 0.023 0.000 0.904 186 L HN 0.187 nan 8.230 nan 0.000 0.435 187 L N -1.944 119.291 121.223 0.020 0.000 2.093 187 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 187 L C 2.440 179.329 176.870 0.031 0.000 1.085 187 L CA 0.442 55.298 54.840 0.026 0.000 0.755 187 L CB -0.515 41.562 42.059 0.029 0.000 0.904 187 L HN 0.027 nan 8.230 nan 0.000 0.435 188 V N 0.089 120.021 119.914 0.031 0.000 2.343 188 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 188 V C 2.431 178.550 176.094 0.041 0.000 1.051 188 V CA 1.676 64.005 62.300 0.047 0.000 1.036 188 V CB -0.409 31.434 31.823 0.033 0.000 0.654 188 V HN 0.330 nan 8.190 nan 0.000 0.451 189 L N 0.018 121.228 121.223 -0.023 0.000 2.042 189 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 189 L C 2.346 179.196 176.870 -0.035 0.000 1.076 189 L CA 1.949 56.733 54.840 -0.093 0.000 0.749 189 L CB -0.494 41.467 42.059 -0.163 0.000 0.893 189 L HN 0.140 nan 8.230 nan 0.000 0.432 190 V N -0.297 119.609 119.914 -0.014 0.000 2.295 190 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 190 V C 2.651 178.723 176.094 -0.036 0.000 1.049 190 V CA 1.789 64.080 62.300 -0.016 0.000 1.024 190 V CB -0.733 31.104 31.823 0.023 0.000 0.648 190 V HN 0.453 nan 8.190 nan 0.000 0.447 191 E N -0.882 119.324 120.200 0.010 0.000 2.077 191 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 191 E C 1.806 178.441 176.600 0.058 0.000 0.989 191 E CA 1.705 58.108 56.400 0.004 0.000 0.800 191 E CB -0.440 29.332 29.700 0.120 0.000 0.746 191 E HN 0.823 nan 8.360 nan 0.000 0.452 192 W N 1.869 123.122 121.300 -0.078 0.000 2.318 192 W HA -0.266 4.394 4.660 -0.000 0.000 0.313 192 W C 2.427 178.802 176.519 -0.241 0.000 1.221 192 W CA 2.783 60.074 57.345 -0.090 0.000 1.266 192 W CB -0.432 28.902 29.460 -0.211 0.000 1.150 192 W HN 0.064 nan 8.180 nan 0.000 0.496 193 A N 0.594 123.153 122.820 -0.434 0.000 1.908 193 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 193 A C 1.968 179.128 177.584 -0.707 0.000 1.181 193 A CA 2.103 53.504 52.037 -1.060 0.000 0.627 193 A CB -0.815 17.376 19.000 -1.347 0.000 0.818 193 A HN 0.426 nan 8.150 nan 0.000 0.445 194 K N -1.514 118.666 120.400 -0.366 0.000 2.147 194 K HA -0.146 4.173 4.320 -0.000 0.000 0.205 194 K C 1.236 177.688 176.600 -0.247 0.000 1.049 194 K CA 1.459 57.644 56.287 -0.170 0.000 0.936 194 K CB -0.306 32.038 32.500 -0.259 0.000 0.722 194 K HN 0.631 nan 8.250 nan 0.000 0.446 195 Y N 0.671 120.856 120.300 -0.191 0.000 2.578 195 Y HA 0.071 4.621 4.550 -0.000 0.000 0.297 195 Y C 0.642 176.410 175.900 -0.220 0.000 1.176 195 Y CA 0.243 58.233 58.100 -0.183 0.000 1.315 195 Y CB -0.150 38.198 38.460 -0.188 0.000 1.031 195 Y HN -0.064 nan 8.280 nan 0.000 0.524 196 I N 1.957 122.446 120.570 -0.136 0.000 2.330 196 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 196 I C -1.667 174.491 176.117 0.067 0.000 1.001 196 I CA -2.118 59.129 61.300 -0.089 0.000 1.193 196 I CB 1.815 39.700 38.000 -0.192 0.000 1.345 196 I HN -0.142 nan 8.210 nan 0.000 0.461 197 P HA -0.170 nan 4.420 nan 0.000 0.215 197 P C 1.459 178.813 177.300 0.090 0.000 1.153 197 P CA 1.155 64.294 63.100 0.065 0.000 0.853 197 P CB 0.303 32.024 31.700 0.034 0.000 0.788 198 A N -1.451 121.427 122.820 0.097 0.000 2.070 198 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 198 A C 2.042 179.757 177.584 0.219 0.000 1.159 198 A CA 1.156 53.247 52.037 0.090 0.000 0.656 198 A CB -1.727 17.272 19.000 -0.003 0.000 0.800 198 A HN 0.209 nan 8.150 nan 0.000 0.453 199 F N -0.245 119.800 119.950 0.159 0.000 2.219 199 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 199 F C 2.257 178.117 175.800 0.100 0.000 1.086 199 F CA 1.472 59.597 58.000 0.209 0.000 1.330 199 F CB -0.432 38.707 39.000 0.231 0.000 1.047 199 F HN 0.231 nan 8.300 nan 0.000 0.495 200 C N 1.067 120.455 119.300 0.147 0.000 2.419 200 C HA -0.135 4.325 4.460 -0.000 0.000 0.281 200 C C 2.469 177.412 174.990 -0.079 0.000 1.336 200 C CA 1.204 60.214 59.018 -0.013 0.000 1.770 200 C CB -1.388 26.390 27.740 0.063 0.000 1.929 200 C HN 0.532 nan 8.230 nan 0.000 0.509 201 E N 0.460 120.636 120.200 -0.040 0.000 2.274 201 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 201 E C 0.376 176.932 176.600 -0.075 0.000 0.996 201 E CA 0.283 56.657 56.400 -0.043 0.000 0.840 201 E CB -0.034 29.656 29.700 -0.017 0.000 0.772 201 E HN 0.639 nan 8.360 nan 0.000 0.491 202 L N 1.965 123.112 121.223 -0.127 0.000 2.452 202 L HA 0.173 4.513 4.340 -0.000 0.000 0.267 202 L C -2.077 174.701 176.870 -0.153 0.000 1.188 202 L CA -2.150 52.607 54.840 -0.139 0.000 0.821 202 L CB -0.218 41.735 42.059 -0.177 0.000 1.102 202 L HN -0.183 nan 8.230 nan 0.000 0.470 203 P HA 0.030 nan 4.420 nan 0.000 0.271 203 P C 0.761 177.993 177.300 -0.113 0.000 1.218 203 P CA -0.248 62.800 63.100 -0.087 0.000 0.780 203 P CB 0.694 32.361 31.700 -0.055 0.000 0.901 204 L N 1.773 122.940 121.223 -0.093 0.000 2.054 204 L HA -0.309 4.031 4.340 -0.000 0.000 0.220 204 L C 1.592 178.430 176.870 -0.054 0.000 1.081 204 L CA 1.991 56.784 54.840 -0.078 0.000 0.780 204 L CB -0.405 41.628 42.059 -0.044 0.000 0.893 204 L HN 0.371 nan 8.230 nan 0.000 0.438 205 D N -0.699 119.678 120.400 -0.038 0.000 2.178 205 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 205 D C 1.763 178.051 176.300 -0.020 0.000 0.974 205 D CA 1.133 55.121 54.000 -0.020 0.000 0.841 205 D CB -0.190 40.601 40.800 -0.015 0.000 0.953 205 D HN 0.438 nan 8.370 nan 0.000 0.478 206 D N 0.544 120.920 120.400 -0.040 0.000 2.149 206 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 206 D C 2.093 178.369 176.300 -0.041 0.000 0.972 206 D CA 0.579 54.557 54.000 -0.037 0.000 0.835 206 D CB -0.200 40.574 40.800 -0.043 0.000 0.966 206 D HN 0.311 nan 8.370 nan 0.000 0.476 207 Q N 0.248 119.977 119.800 -0.118 0.000 2.096 207 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 207 Q C 2.322 178.425 176.000 0.172 0.000 0.982 207 Q CA 0.986 56.735 55.803 -0.090 0.000 0.850 207 Q CB 0.012 28.532 28.738 -0.363 0.000 0.901 207 Q HN 0.168 nan 8.270 nan 0.000 0.422 208 V N 0.861 120.825 119.914 0.083 0.000 2.358 208 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 208 V C 2.271 178.403 176.094 0.064 0.000 1.047 208 V CA 1.719 64.072 62.300 0.089 0.000 1.035 208 V CB -1.031 30.820 31.823 0.048 0.000 0.658 208 V HN 0.395 nan 8.190 nan 0.000 0.452 209 A N -0.002 122.835 122.820 0.029 0.000 1.883 209 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 209 A C 2.235 179.798 177.584 -0.036 0.000 1.186 209 A CA 1.877 53.912 52.037 -0.003 0.000 0.624 209 A CB -0.598 18.396 19.000 -0.010 0.000 0.822 209 A HN 0.488 nan 8.150 nan 0.000 0.444 210 L N -0.863 120.331 121.223 -0.049 0.000 2.046 210 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 210 L C 2.586 179.347 176.870 -0.182 0.000 1.077 210 L CA 1.123 55.822 54.840 -0.236 0.000 0.747 210 L CB -0.542 41.263 42.059 -0.423 0.000 0.896 210 L HN 0.376 nan 8.230 nan 0.000 0.432 211 L N -0.691 120.594 121.223 0.105 0.000 2.093 211 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 211 L C 2.600 179.542 176.870 0.121 0.000 1.085 211 L CA 1.202 56.182 54.840 0.233 0.000 0.755 211 L CB -0.282 41.926 42.059 0.248 0.000 0.904 211 L HN 0.182 nan 8.230 nan 0.000 0.435 212 R N -0.808 119.724 120.500 0.054 0.000 2.276 212 R HA 0.087 4.427 4.340 -0.000 0.000 0.196 212 R C 2.217 178.498 176.300 -0.032 0.000 0.961 212 R CA 0.646 56.763 56.100 0.028 0.000 1.024 212 R CB -0.073 30.240 30.300 0.022 0.000 0.940 212 R HN 0.264 nan 8.270 nan 0.000 0.480 213 A N 0.323 123.066 122.820 -0.129 0.000 1.970 213 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 213 A C 0.739 177.955 177.584 -0.614 0.000 1.170 213 A CA 0.998 52.814 52.037 -0.369 0.000 0.645 213 A CB 0.100 18.819 19.000 -0.468 0.000 0.816 213 A HN 0.269 nan 8.150 nan 0.000 0.447 214 H N -2.323 116.821 119.070 0.124 0.000 2.885 214 H HA 0.423 4.979 4.556 -0.000 0.000 0.237 214 H C 1.395 176.837 175.328 0.191 0.000 1.229 214 H CA 0.170 56.289 56.048 0.119 0.000 0.947 214 H CB -0.234 29.572 29.762 0.073 0.000 2.223 214 H HN 0.428 nan 8.280 nan 0.000 0.628 215 A N 0.674 123.624 122.820 0.216 0.000 1.933 215 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 215 A C 2.580 180.260 177.584 0.158 0.000 1.175 215 A CA 1.738 53.897 52.037 0.204 0.000 0.628 215 A CB -0.817 18.254 19.000 0.119 0.000 0.814 215 A HN 0.459 nan 8.150 nan 0.000 0.444 216 G N -0.357 108.510 108.800 0.111 0.000 2.440 216 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 216 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 216 G C 1.360 176.261 174.900 0.001 0.000 1.154 216 G CA 1.296 46.428 45.100 0.054 0.000 0.767 216 G HN 0.559 nan 8.290 nan 0.000 0.552 217 E N -0.033 120.149 120.200 -0.030 0.000 2.110 217 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 217 E C 2.296 178.776 176.600 -0.200 0.000 0.988 217 E CA 0.891 57.197 56.400 -0.156 0.000 0.804 217 E CB -0.223 29.331 29.700 -0.242 0.000 0.745 217 E HN 0.556 nan 8.360 nan 0.000 0.458 218 H N -0.247 118.785 119.070 -0.063 0.000 2.395 218 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 218 H C 2.163 177.436 175.328 -0.091 0.000 1.070 218 H CA 1.013 56.989 56.048 -0.121 0.000 1.356 218 H CB -0.012 29.644 29.762 -0.177 0.000 1.401 218 H HN 0.170 nan 8.280 nan 0.000 0.524 219 L N 0.081 121.335 121.223 0.053 0.000 2.017 219 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 219 L C 2.435 179.296 176.870 -0.014 0.000 1.073 219 L CA 0.691 55.541 54.840 0.016 0.000 0.745 219 L CB -0.378 41.691 42.059 0.017 0.000 0.894 219 L HN 0.140 nan 8.230 nan 0.000 0.432 220 L N -0.714 120.483 121.223 -0.043 0.000 2.093 220 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 220 L C 2.311 179.128 176.870 -0.088 0.000 1.085 220 L CA 1.381 56.178 54.840 -0.072 0.000 0.755 220 L CB -0.687 41.314 42.059 -0.097 0.000 0.904 220 L HN 0.157 nan 8.230 nan 0.000 0.435 221 L N -0.785 120.394 121.223 -0.072 0.000 2.109 221 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 221 L C 2.315 179.256 176.870 0.118 0.000 1.086 221 L CA 1.804 56.640 54.840 -0.007 0.000 0.760 221 L CB -1.051 41.000 42.059 -0.014 0.000 0.910 221 L HN 0.219 nan 8.230 nan 0.000 0.437 222 G N -1.008 107.848 108.800 0.093 0.000 2.421 222 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 222 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 222 G C 1.583 176.483 174.900 -0.001 0.000 1.171 222 G CA 0.713 45.864 45.100 0.084 0.000 0.775 222 G HN 0.582 nan 8.290 nan 0.000 0.543 223 A N 0.091 122.898 122.820 -0.021 0.000 1.930 223 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 223 A C 2.517 180.062 177.584 -0.064 0.000 1.175 223 A CA 2.312 54.331 52.037 -0.032 0.000 0.627 223 A CB -0.812 18.169 19.000 -0.032 0.000 0.815 223 A HN 0.288 nan 8.150 nan 0.000 0.443 224 T N -0.085 114.390 114.554 -0.130 0.000 2.708 224 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 224 T C 2.085 176.670 174.700 -0.190 0.000 1.037 224 T CA 1.854 63.803 62.100 -0.251 0.000 1.146 224 T CB -0.196 68.364 68.868 -0.514 0.000 0.865 224 T HN 0.463 nan 8.240 nan 0.000 0.435 225 K N 1.363 121.695 120.400 -0.114 0.000 2.032 225 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 225 K C 2.302 178.840 176.600 -0.103 0.000 1.048 225 K CA 1.513 57.747 56.287 -0.089 0.000 0.927 225 K CB -0.284 31.920 32.500 -0.493 0.000 0.712 225 K HN 0.180 nan 8.250 nan 0.000 0.441 226 R N -0.640 119.812 120.500 -0.080 0.000 2.115 226 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 226 R C 1.636 177.968 176.300 0.053 0.000 1.100 226 R CA 1.476 57.562 56.100 -0.023 0.000 0.980 226 R CB -0.030 30.278 30.300 0.013 0.000 0.875 226 R HN 0.121 nan 8.270 nan 0.000 0.445 227 S N 0.718 116.455 115.700 0.063 0.000 2.527 227 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 227 S C 1.616 176.269 174.600 0.089 0.000 0.985 227 S CA 0.653 58.952 58.200 0.165 0.000 0.921 227 S CB 0.144 63.404 63.200 0.101 0.000 0.772 227 S HN 0.467 nan 8.310 nan 0.000 0.529 228 M N 0.981 120.578 119.600 -0.005 0.000 2.476 228 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 228 M C 1.651 177.896 176.300 -0.091 0.000 1.079 228 M CA 1.030 56.327 55.300 -0.006 0.000 1.104 228 M CB -0.701 31.939 32.600 0.066 0.000 1.409 228 M HN 0.171 nan 8.290 nan 0.000 0.467 229 V N -2.375 117.383 119.914 -0.260 0.000 3.573 229 V HA 0.223 4.343 4.120 -0.000 0.000 0.270 229 V C 0.105 175.845 176.094 -0.589 0.000 1.221 229 V CA 0.105 62.139 62.300 -0.444 0.000 1.163 229 V CB -1.401 30.074 31.823 -0.581 0.000 0.847 229 V HN 0.327 nan 8.190 nan 0.000 0.468 230 F N 0.176 120.122 119.950 -0.008 0.000 2.613 230 F HA 0.843 5.370 4.527 -0.000 0.000 0.342 230 F C 0.104 175.901 175.800 -0.005 0.000 1.066 230 F CA -1.433 56.563 58.000 -0.008 0.000 1.002 230 F CB 1.440 40.434 39.000 -0.011 0.000 1.319 230 F HN -0.264 nan 8.300 nan 0.000 0.495 231 K N 0.616 121.142 120.400 0.210 0.000 2.376 231 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 231 K C -0.859 175.792 176.600 0.086 0.000 0.939 231 K CA -0.403 55.949 56.287 0.109 0.000 0.809 231 K CB 0.580 33.125 32.500 0.075 0.000 1.121 231 K HN 0.559 nan 8.250 nan 0.000 0.425 232 D N 0.856 121.292 120.400 0.060 0.000 2.811 232 D HA -0.187 4.452 4.640 -0.000 0.000 0.231 232 D C -0.813 175.504 176.300 0.030 0.000 1.157 232 D CA 0.958 54.981 54.000 0.039 0.000 0.716 232 D CB -0.957 39.863 40.800 0.032 0.000 1.077 232 D HN 0.208 nan 8.370 nan 0.000 0.428 233 V N -0.023 119.912 119.914 0.035 0.000 2.969 233 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 233 V C -1.162 174.941 176.094 0.015 0.000 1.192 233 V CA -0.893 61.406 62.300 -0.002 0.000 0.962 233 V CB 2.415 34.203 31.823 -0.059 0.000 1.045 233 V HN 0.100 nan 8.190 nan 0.000 0.428 234 L N 5.879 127.097 121.223 -0.008 0.000 2.295 234 L HA 0.565 4.905 4.340 -0.000 0.000 0.285 234 L C -0.724 176.132 176.870 -0.023 0.000 1.035 234 L CA -0.704 54.136 54.840 0.001 0.000 0.806 234 L CB 1.605 43.658 42.059 -0.009 0.000 1.214 234 L HN 0.536 nan 8.230 nan 0.000 0.426 235 L N 4.818 126.041 121.223 0.000 0.000 2.272 235 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 235 L C -0.345 176.537 176.870 0.020 0.000 1.032 235 L CA 0.021 54.849 54.840 -0.019 0.000 0.810 235 L CB 1.011 43.068 42.059 -0.003 0.000 1.205 235 L HN 0.405 nan 8.230 nan 0.000 0.422 236 L N 4.064 125.304 121.223 0.028 0.000 2.456 236 L HA 0.377 4.717 4.340 -0.000 0.000 0.257 236 L C 1.614 178.512 176.870 0.047 0.000 1.162 236 L CA -0.027 54.840 54.840 0.044 0.000 0.808 236 L CB 0.597 42.698 42.059 0.071 0.000 1.136 236 L HN 0.796 nan 8.230 nan 0.000 0.466 237 G N 0.429 109.255 108.800 0.044 0.000 2.498 237 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 237 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 237 G C 0.894 175.826 174.900 0.053 0.000 1.119 237 G CA 0.581 45.706 45.100 0.041 0.000 0.766 237 G HN 0.801 nan 8.290 nan 0.000 0.552 238 N N -0.664 118.089 118.700 0.088 0.000 2.235 238 N HA 0.132 4.872 4.740 -0.000 0.000 0.209 238 N C 0.361 175.925 175.510 0.090 0.000 1.122 238 N CA 0.305 53.425 53.050 0.117 0.000 0.845 238 N CB 0.421 39.022 38.487 0.189 0.000 1.004 238 N HN 0.102 nan 8.380 nan 0.000 0.499 239 D N -2.107 118.317 120.400 0.039 0.000 2.876 239 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 239 D C -1.071 175.134 176.300 -0.159 0.000 1.014 239 D CA 0.619 54.577 54.000 -0.071 0.000 1.012 239 D CB -1.690 39.034 40.800 -0.127 0.000 1.080 239 D HN 0.410 nan 8.370 nan 0.000 0.438 240 Y N 0.448 120.726 120.300 -0.037 0.000 2.314 240 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 240 Y C 1.481 177.344 175.900 -0.062 0.000 1.266 240 Y CA -0.025 58.048 58.100 -0.045 0.000 1.391 240 Y CB 0.598 39.038 38.460 -0.033 0.000 1.306 240 Y HN 0.018 nan 8.280 nan 0.000 0.558 241 I N -1.504 119.108 120.570 0.071 0.000 2.957 241 I HA 0.760 4.930 4.170 -0.000 0.000 0.310 241 I C -1.378 174.745 176.117 0.010 0.000 1.063 241 I CA -1.265 60.031 61.300 -0.006 0.000 1.033 241 I CB 2.071 40.023 38.000 -0.080 0.000 1.230 241 I HN 0.167 nan 8.210 nan 0.000 0.447 242 V N 3.464 123.369 119.914 -0.015 0.000 2.340 242 V HA 0.398 4.518 4.120 -0.000 0.000 0.277 242 V C -2.368 173.712 176.094 -0.024 0.000 1.017 242 V CA -1.377 60.912 62.300 -0.018 0.000 0.820 242 V CB 0.937 32.750 31.823 -0.017 0.000 1.028 242 V HN 0.666 nan 8.190 nan 0.000 0.436 243 P HA 0.270 nan 4.420 nan 0.000 0.274 243 P C 0.826 178.130 177.300 0.006 0.000 1.246 243 P CA -0.444 62.651 63.100 -0.007 0.000 0.795 243 P CB 1.024 32.726 31.700 0.004 0.000 1.006 244 R N 0.915 121.432 120.500 0.029 0.000 2.091 244 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 244 R C 0.566 176.912 176.300 0.076 0.000 1.136 244 R CA 1.340 57.464 56.100 0.039 0.000 0.959 244 R CB -0.541 29.786 30.300 0.046 0.000 0.856 244 R HN 0.570 nan 8.270 nan 0.000 0.437 245 H N -0.512 118.552 119.070 -0.010 0.000 2.741 245 H HA 0.213 4.769 4.556 -0.000 0.000 0.282 245 H C -1.516 173.806 175.328 -0.009 0.000 1.122 245 H CA -0.797 55.245 56.048 -0.010 0.000 1.293 245 H CB 0.612 30.369 29.762 -0.008 0.000 1.415 245 H HN 0.196 nan 8.280 nan 0.000 0.472 246 C N 9.827 128.915 119.300 -0.354 0.000 3.445 246 C HA 0.302 4.762 4.460 -0.000 0.000 0.213 246 C C -1.500 173.321 174.990 -0.282 0.000 1.319 246 C CA -1.298 57.548 59.018 -0.287 0.000 1.402 246 C CB -0.078 27.587 27.740 -0.126 0.000 1.819 246 C HN 0.796 nan 8.230 nan 0.000 0.491 247 P HA -0.167 nan 4.420 nan 0.000 0.220 247 P C 1.274 178.510 177.300 -0.107 0.000 1.148 247 P CA 1.325 64.299 63.100 -0.209 0.000 0.803 247 P CB 0.176 31.761 31.700 -0.193 0.000 0.782 248 E N 0.291 120.431 120.200 -0.100 0.000 2.208 248 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 248 E C 1.602 178.174 176.600 -0.047 0.000 1.014 248 E CA 1.068 57.433 56.400 -0.058 0.000 0.819 248 E CB -0.476 29.192 29.700 -0.053 0.000 0.735 248 E HN 0.256 nan 8.360 nan 0.000 0.469 249 L N -0.603 120.584 121.223 -0.059 0.000 2.640 249 L HA 0.296 4.636 4.340 -0.000 0.000 0.230 249 L C 1.272 178.118 176.870 -0.041 0.000 1.123 249 L CA -0.032 54.782 54.840 -0.043 0.000 0.900 249 L CB -0.358 41.672 42.059 -0.047 0.000 1.146 249 L HN 0.279 nan 8.230 nan 0.000 0.484 250 A N 1.488 124.279 122.820 -0.049 0.000 5.481 250 A HA -0.340 3.980 4.320 -0.000 0.000 0.318 250 A C 1.587 179.140 177.584 -0.053 0.000 1.837 250 A CA 1.880 53.892 52.037 -0.041 0.000 0.717 250 A CB -1.070 17.917 19.000 -0.021 0.000 1.349 250 A HN 0.476 nan 8.150 nan 0.000 0.388 251 E N 0.163 120.324 120.200 -0.066 0.000 2.409 251 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 251 E C 1.872 178.414 176.600 -0.095 0.000 1.024 251 E CA 1.393 57.737 56.400 -0.093 0.000 0.861 251 E CB -0.419 29.197 29.700 -0.141 0.000 0.788 251 E HN 0.701 nan 8.360 nan 0.000 0.521 252 M N 1.055 120.610 119.600 -0.074 0.000 2.279 252 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 252 M C 2.336 178.608 176.300 -0.046 0.000 1.062 252 M CA 1.409 56.676 55.300 -0.054 0.000 1.099 252 M CB -1.709 30.873 32.600 -0.030 0.000 1.394 252 M HN 0.065 nan 8.290 nan 0.000 0.426 253 S N 0.578 116.249 115.700 -0.047 0.000 2.469 253 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 253 S C 1.977 176.557 174.600 -0.033 0.000 0.998 253 S CA 0.695 58.871 58.200 -0.041 0.000 0.957 253 S CB -0.486 62.686 63.200 -0.047 0.000 0.764 253 S HN 0.508 nan 8.310 nan 0.000 0.514 254 R N 0.523 120.999 120.500 -0.039 0.000 2.105 254 R HA -0.010 4.330 4.340 -0.000 0.000 0.239 254 R C 2.235 178.517 176.300 -0.031 0.000 1.135 254 R CA 1.530 57.610 56.100 -0.034 0.000 0.967 254 R CB -0.770 29.504 30.300 -0.044 0.000 0.861 254 R HN 0.371 nan 8.270 nan 0.000 0.442 255 V N 0.899 120.793 119.914 -0.033 0.000 2.295 255 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 255 V C 2.362 178.436 176.094 -0.032 0.000 1.049 255 V CA 2.212 64.493 62.300 -0.030 0.000 1.024 255 V CB -0.550 31.256 31.823 -0.027 0.000 0.648 255 V HN 0.479 nan 8.190 nan 0.000 0.447 256 S N 0.073 115.755 115.700 -0.030 0.000 2.383 256 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 256 S C 1.951 176.536 174.600 -0.025 0.000 1.030 256 S CA 1.668 59.851 58.200 -0.029 0.000 1.002 256 S CB -0.668 62.517 63.200 -0.026 0.000 0.829 256 S HN 0.538 nan 8.310 nan 0.000 0.467 257 I N 1.394 121.951 120.570 -0.020 0.000 2.252 257 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 257 I C 3.080 179.185 176.117 -0.020 0.000 1.102 257 I CA 1.040 62.332 61.300 -0.014 0.000 1.385 257 I CB -0.266 37.730 38.000 -0.007 0.000 1.064 257 I HN 0.242 nan 8.210 nan 0.000 0.414 258 R N 0.666 121.150 120.500 -0.026 0.000 2.081 258 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 258 R C 2.281 178.554 176.300 -0.046 0.000 1.131 258 R CA 1.392 57.472 56.100 -0.032 0.000 0.960 258 R CB -0.512 29.769 30.300 -0.032 0.000 0.856 258 R HN 0.370 nan 8.270 nan 0.000 0.436 259 I N 1.097 121.634 120.570 -0.054 0.000 2.127 259 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 259 I C 2.428 178.500 176.117 -0.075 0.000 1.075 259 I CA 1.490 62.744 61.300 -0.077 0.000 1.334 259 I CB -0.402 37.552 38.000 -0.077 0.000 1.040 259 I HN 0.104 nan 8.210 nan 0.000 0.405 260 L N 0.098 121.292 121.223 -0.048 0.000 2.042 260 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 260 L C 1.985 178.840 176.870 -0.026 0.000 1.076 260 L CA 1.389 56.209 54.840 -0.032 0.000 0.749 260 L CB -0.612 41.439 42.059 -0.012 0.000 0.893 260 L HN 0.294 nan 8.230 nan 0.000 0.432 261 D N -0.816 119.570 120.400 -0.023 0.000 2.271 261 D HA -0.072 4.568 4.640 -0.000 0.000 0.206 261 D C 1.764 178.054 176.300 -0.017 0.000 0.967 261 D CA 0.838 54.830 54.000 -0.014 0.000 0.867 261 D CB 0.272 41.065 40.800 -0.011 0.000 0.960 261 D HN 0.430 nan 8.370 nan 0.000 0.509 262 E N -0.829 119.351 120.200 -0.032 0.000 2.490 262 E HA 0.219 4.569 4.350 -0.000 0.000 0.209 262 E C 1.558 178.130 176.600 -0.048 0.000 0.971 262 E CA 0.039 56.420 56.400 -0.031 0.000 0.988 262 E CB 1.166 30.846 29.700 -0.035 0.000 1.029 262 E HN 0.143 nan 8.360 nan 0.000 0.496 263 L N -0.482 120.685 121.223 -0.093 0.000 2.588 263 L HA 0.112 4.452 4.340 -0.000 0.000 0.194 263 L C 2.142 178.869 176.870 -0.238 0.000 1.070 263 L CA 0.161 54.888 54.840 -0.189 0.000 0.852 263 L CB -0.095 41.792 42.059 -0.288 0.000 1.199 263 L HN -0.073 nan 8.230 nan 0.000 0.486 264 V N 0.810 120.613 119.914 -0.185 0.000 2.295 264 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 264 V C 2.391 178.492 176.094 0.011 0.000 1.049 264 V CA 1.739 63.970 62.300 -0.115 0.000 1.024 264 V CB -0.267 31.514 31.823 -0.070 0.000 0.648 264 V HN 0.307 nan 8.190 nan 0.000 0.447 265 L N -0.019 121.212 121.223 0.012 0.000 1.994 265 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 265 L C 0.112 177.027 176.870 0.076 0.000 1.071 265 L CA 2.299 57.162 54.840 0.038 0.000 0.745 265 L CB -1.566 40.506 42.059 0.021 0.000 0.892 265 L HN 0.344 nan 8.230 nan 0.000 0.431 266 P HA -0.200 nan 4.420 nan 0.000 0.216 266 P C 1.524 178.962 177.300 0.229 0.000 1.153 266 P CA 1.496 64.679 63.100 0.138 0.000 0.858 266 P CB -0.113 31.674 31.700 0.146 0.000 0.789 267 F N -0.219 119.733 119.950 0.003 0.000 2.171 267 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 267 F C 2.359 178.159 175.800 -0.000 0.000 1.090 267 F CA 1.268 59.272 58.000 0.007 0.000 1.293 267 F CB -1.339 37.661 39.000 -0.001 0.000 1.013 267 F HN 0.039 nan 8.300 nan 0.000 0.486 268 Q N -0.565 119.338 119.800 0.172 0.000 2.187 268 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 268 Q C 2.060 178.089 176.000 0.049 0.000 0.957 268 Q CA 1.229 57.080 55.803 0.080 0.000 0.857 268 Q CB -0.175 28.595 28.738 0.054 0.000 0.929 268 Q HN 0.471 nan 8.270 nan 0.000 0.453 269 E N 0.166 120.399 120.200 0.055 0.000 2.072 269 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 269 E C 1.588 178.205 176.600 0.029 0.000 0.985 269 E CA 0.683 57.105 56.400 0.036 0.000 0.801 269 E CB 0.158 29.881 29.700 0.038 0.000 0.750 269 E HN 0.143 nan 8.360 nan 0.000 0.452 270 L N 0.602 121.844 121.223 0.033 0.000 2.313 270 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 270 L C 0.283 177.155 176.870 0.003 0.000 1.119 270 L CA 1.014 55.863 54.840 0.015 0.000 0.809 270 L CB -0.440 41.617 42.059 -0.004 0.000 0.933 270 L HN 0.098 nan 8.230 nan 0.000 0.449 271 Q N 0.308 120.109 119.800 0.001 0.000 2.454 271 Q HA -0.212 4.128 4.340 -0.000 0.000 0.341 271 Q C -0.047 175.934 176.000 -0.031 0.000 1.437 271 Q CA 0.622 56.420 55.803 -0.009 0.000 0.935 271 Q CB -2.117 26.620 28.738 -0.001 0.000 1.164 271 Q HN 0.393 nan 8.270 nan 0.000 0.373 272 I N 1.590 122.099 120.570 -0.102 0.000 2.692 272 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 272 I C 1.234 177.302 176.117 -0.080 0.000 1.159 272 I CA 0.266 61.469 61.300 -0.163 0.000 1.423 272 I CB 0.453 38.136 38.000 -0.529 0.000 1.380 272 I HN 0.284 nan 8.210 nan 0.000 0.580 273 D N 3.218 123.612 120.400 -0.010 0.000 2.569 273 D HA 0.169 4.809 4.640 -0.000 0.000 0.266 273 D C 0.298 176.609 176.300 0.019 0.000 1.164 273 D CA -0.548 53.464 54.000 0.020 0.000 1.071 273 D CB 0.557 41.413 40.800 0.093 0.000 1.183 273 D HN 0.332 nan 8.370 nan 0.000 0.613 274 D N -0.795 119.615 120.400 0.016 0.000 2.144 274 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 274 D C 1.347 177.655 176.300 0.014 0.000 0.984 274 D CA 0.976 54.994 54.000 0.029 0.000 0.834 274 D CB -0.153 40.652 40.800 0.009 0.000 0.955 274 D HN 0.341 nan 8.370 nan 0.000 0.465 275 N N 0.983 119.629 118.700 -0.090 0.000 2.080 275 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 275 N C 1.723 177.095 175.510 -0.230 0.000 1.036 275 N CA 0.747 53.612 53.050 -0.308 0.000 0.846 275 N CB -0.298 37.830 38.487 -0.600 0.000 1.015 275 N HN 0.388 nan 8.380 nan 0.000 0.423 276 E N 0.096 120.236 120.200 -0.100 0.000 2.085 276 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 276 E C 1.796 178.449 176.600 0.087 0.000 0.994 276 E CA 1.004 57.446 56.400 0.068 0.000 0.801 276 E CB -0.255 29.490 29.700 0.074 0.000 0.743 276 E HN 0.416 nan 8.360 nan 0.000 0.453 277 Y N 1.083 121.343 120.300 -0.066 0.000 2.145 277 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 277 Y C 2.217 178.113 175.900 -0.008 0.000 1.145 277 Y CA 1.534 59.607 58.100 -0.045 0.000 1.148 277 Y CB -0.385 38.052 38.460 -0.039 0.000 0.981 277 Y HN -0.003 nan 8.280 nan 0.000 0.507 278 A N -0.787 121.992 122.820 -0.069 0.000 1.930 278 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 278 A C 1.924 179.454 177.584 -0.091 0.000 1.175 278 A CA 1.608 53.558 52.037 -0.145 0.000 0.627 278 A CB -1.261 17.665 19.000 -0.122 0.000 0.815 278 A HN 0.623 nan 8.150 nan 0.000 0.443 279 Y N -0.303 119.973 120.300 -0.041 0.000 2.220 279 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 279 Y C 2.214 178.124 175.900 0.016 0.000 1.129 279 Y CA 0.939 59.047 58.100 0.013 0.000 1.161 279 Y CB -0.517 37.944 38.460 0.002 0.000 0.997 279 Y HN 0.173 nan 8.280 nan 0.000 0.522 280 L N 0.025 121.317 121.223 0.114 0.000 2.012 280 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 280 L C 2.550 179.391 176.870 -0.049 0.000 1.073 280 L CA 1.747 56.599 54.840 0.019 0.000 0.748 280 L CB -0.444 41.592 42.059 -0.038 0.000 0.891 280 L HN 0.194 nan 8.230 nan 0.000 0.431 281 K N -0.231 120.056 120.400 -0.188 0.000 2.074 281 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 281 K C 1.939 178.609 176.600 0.117 0.000 1.048 281 K CA 1.697 57.862 56.287 -0.203 0.000 0.926 281 K CB -0.093 32.127 32.500 -0.467 0.000 0.713 281 K HN 0.350 nan 8.250 nan 0.000 0.444 282 A N 0.526 123.500 122.820 0.257 0.000 2.016 282 A HA -0.009 4.310 4.320 -0.000 0.000 0.217 282 A C 1.976 179.842 177.584 0.471 0.000 1.162 282 A CA 0.811 53.147 52.037 0.498 0.000 0.662 282 A CB -0.321 19.008 19.000 0.549 0.000 0.812 282 A HN 0.302 nan 8.150 nan 0.000 0.450 283 I N -0.275 120.478 120.570 0.306 0.000 2.226 283 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 283 I C 2.210 178.424 176.117 0.161 0.000 1.100 283 I CA 1.249 62.689 61.300 0.233 0.000 1.374 283 I CB -0.228 37.858 38.000 0.142 0.000 1.057 283 I HN 0.299 nan 8.210 nan 0.000 0.413 284 I N -0.382 120.237 120.570 0.083 0.000 2.252 284 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 284 I C 2.424 178.642 176.117 0.168 0.000 1.102 284 I CA 1.331 62.612 61.300 -0.031 0.000 1.385 284 I CB -0.322 37.537 38.000 -0.235 0.000 1.064 284 I HN 0.129 nan 8.210 nan 0.000 0.414 285 F N 1.475 121.506 119.950 0.135 0.000 2.102 285 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 285 F C 1.204 176.964 175.800 -0.066 0.000 1.105 285 F CA 1.074 59.126 58.000 0.087 0.000 1.239 285 F CB -0.270 38.692 39.000 -0.064 0.000 0.991 285 F HN -0.143 nan 8.300 nan 0.000 0.474 286 F N 1.549 121.650 119.950 0.253 0.000 2.659 286 F HA 0.153 4.680 4.527 -0.000 0.000 0.360 286 F C 0.131 175.986 175.800 0.092 0.000 1.218 286 F CA -0.659 57.414 58.000 0.122 0.000 1.317 286 F CB -1.015 38.095 39.000 0.183 0.000 1.697 286 F HN -0.169 nan 8.300 nan 0.000 0.637 287 D N 3.289 123.792 120.400 0.171 0.000 2.359 287 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 287 D C -1.626 174.753 176.300 0.131 0.000 1.118 287 D CA -2.495 51.605 54.000 0.168 0.000 0.844 287 D CB 1.744 42.694 40.800 0.250 0.000 1.059 287 D HN 0.071 nan 8.370 nan 0.000 0.493 288 P HA 0.004 nan 4.420 nan 0.000 0.237 288 P C 0.097 177.440 177.300 0.073 0.000 1.178 288 P CA 0.413 63.567 63.100 0.090 0.000 0.766 288 P CB 0.581 32.330 31.700 0.081 0.000 0.876 289 D N 0.001 120.452 120.400 0.086 0.000 2.339 289 D HA 0.126 4.766 4.640 -0.000 0.000 0.217 289 D C 0.807 177.145 176.300 0.064 0.000 1.050 289 D CA 0.020 54.066 54.000 0.076 0.000 0.856 289 D CB -0.160 40.696 40.800 0.093 0.000 0.922 289 D HN 0.087 nan 8.370 nan 0.000 0.518 290 A N 1.418 124.268 122.820 0.051 0.000 2.561 290 A HA -0.077 4.243 4.320 -0.000 0.000 0.251 290 A C 0.725 178.309 177.584 0.000 0.000 1.062 290 A CA 0.013 52.049 52.037 -0.003 0.000 0.761 290 A CB -0.109 18.868 19.000 -0.038 0.000 0.986 290 A HN 0.034 nan 8.150 nan 0.000 0.510 291 K N 2.196 122.592 120.400 -0.006 0.000 2.453 291 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 291 K C 1.181 177.779 176.600 -0.005 0.000 1.045 291 K CA 1.227 57.514 56.287 -0.000 0.000 1.059 291 K CB -0.207 32.292 32.500 -0.001 0.000 0.901 291 K HN 1.587 nan 8.250 nan 0.000 0.475 292 G N 3.421 112.221 108.800 0.001 0.000 2.179 292 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.220 292 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.220 292 G C -0.064 174.836 174.900 0.001 0.000 0.990 292 G CA -0.291 44.810 45.100 0.000 0.000 0.646 292 G HN 0.542 nan 8.290 nan 0.000 0.517 293 L N 2.236 123.461 121.223 0.004 0.000 2.360 293 L HA 0.347 4.687 4.340 -0.000 0.000 0.276 293 L C 2.131 179.005 176.870 0.007 0.000 1.121 293 L CA 0.229 55.073 54.840 0.007 0.000 0.845 293 L CB 1.308 43.377 42.059 0.017 0.000 1.143 293 L HN 0.375 nan 8.230 nan 0.000 0.452 294 S N 0.952 116.653 115.700 0.003 0.000 2.368 294 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 294 S C 0.771 175.374 174.600 0.005 0.000 1.029 294 S CA 0.699 58.900 58.200 0.001 0.000 0.988 294 S CB 0.050 63.247 63.200 -0.005 0.000 0.838 294 S HN 0.697 nan 8.310 nan 0.000 0.462 295 D N 1.945 122.350 120.400 0.007 0.000 2.456 295 D HA 0.442 5.082 4.640 -0.000 0.000 0.287 295 D C -2.182 174.131 176.300 0.021 0.000 1.186 295 D CA -2.383 51.623 54.000 0.011 0.000 0.916 295 D CB 1.388 42.192 40.800 0.006 0.000 1.029 295 D HN 0.089 nan 8.370 nan 0.000 0.498 296 P HA -0.005 nan 4.420 nan 0.000 0.217 296 P C 1.488 178.809 177.300 0.036 0.000 1.150 296 P CA 0.732 63.853 63.100 0.034 0.000 0.832 296 P CB 0.349 32.067 31.700 0.031 0.000 0.787 297 G N 0.241 109.056 108.800 0.026 0.000 2.450 297 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 297 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 297 G C 1.629 176.540 174.900 0.019 0.000 1.130 297 G CA 0.717 45.830 45.100 0.022 0.000 0.760 297 G HN 0.268 nan 8.290 nan 0.000 0.557 298 K N -0.006 120.404 120.400 0.016 0.000 2.025 298 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 298 K C 2.447 179.051 176.600 0.007 0.000 1.049 298 K CA 0.822 57.112 56.287 0.006 0.000 0.933 298 K CB -0.176 32.326 32.500 0.003 0.000 0.714 298 K HN 0.171 nan 8.250 nan 0.000 0.438 299 I N 2.039 122.631 120.570 0.038 0.000 2.208 299 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 299 I C 2.402 178.562 176.117 0.073 0.000 1.097 299 I CA 1.438 62.785 61.300 0.078 0.000 1.363 299 I CB -1.067 37.014 38.000 0.135 0.000 1.051 299 I HN 0.267 nan 8.210 nan 0.000 0.413 300 K N 1.034 121.471 120.400 0.062 0.000 2.097 300 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 300 K C 2.297 178.921 176.600 0.040 0.000 1.049 300 K CA 1.169 57.492 56.287 0.061 0.000 0.933 300 K CB 0.034 32.564 32.500 0.050 0.000 0.717 300 K HN 0.203 nan 8.250 nan 0.000 0.442 301 R N 0.476 120.986 120.500 0.018 0.000 2.081 301 R HA -0.108 4.231 4.340 -0.000 0.000 0.235 301 R C 2.482 178.776 176.300 -0.011 0.000 1.131 301 R CA 1.413 57.515 56.100 0.004 0.000 0.960 301 R CB -0.447 29.851 30.300 -0.004 0.000 0.856 301 R HN 0.264 nan 8.270 nan 0.000 0.436 302 L N 0.799 121.996 121.223 -0.043 0.000 2.017 302 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 302 L C 2.804 179.647 176.870 -0.045 0.000 1.073 302 L CA 1.393 56.166 54.840 -0.111 0.000 0.745 302 L CB -0.204 41.705 42.059 -0.249 0.000 0.894 302 L HN 0.126 nan 8.230 nan 0.000 0.432 303 R N -0.782 119.743 120.500 0.040 0.000 2.083 303 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 303 R C 2.297 178.658 176.300 0.101 0.000 1.137 303 R CA 1.926 58.108 56.100 0.137 0.000 0.951 303 R CB -0.212 30.196 30.300 0.179 0.000 0.851 303 R HN 0.315 nan 8.270 nan 0.000 0.434 304 S N 0.654 116.395 115.700 0.068 0.000 2.370 304 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 304 S C 1.785 176.411 174.600 0.043 0.000 1.033 304 S CA 1.444 59.679 58.200 0.057 0.000 1.011 304 S CB -0.257 62.967 63.200 0.040 0.000 0.852 304 S HN 0.455 nan 8.310 nan 0.000 0.457 305 Q N 0.829 120.646 119.800 0.029 0.000 2.084 305 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 305 Q C 2.094 178.117 176.000 0.037 0.000 0.978 305 Q CA 1.470 57.285 55.803 0.020 0.000 0.844 305 Q CB -0.158 28.584 28.738 0.007 0.000 0.898 305 Q HN 0.429 nan 8.270 nan 0.000 0.426 306 V N 1.642 121.603 119.914 0.079 0.000 2.307 306 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 306 V C 2.512 178.634 176.094 0.048 0.000 1.045 306 V CA 2.132 64.511 62.300 0.131 0.000 1.024 306 V CB -0.765 31.200 31.823 0.237 0.000 0.651 306 V HN 0.545 nan 8.190 nan 0.000 0.449 307 Q N 0.100 119.952 119.800 0.087 0.000 2.124 307 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 307 Q C 1.948 177.970 176.000 0.037 0.000 0.977 307 Q CA 2.248 58.132 55.803 0.136 0.000 0.850 307 Q CB -1.051 27.812 28.738 0.209 0.000 0.901 307 Q HN 0.346 nan 8.270 nan 0.000 0.429 308 V N 0.936 120.834 119.914 -0.027 0.000 2.343 308 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 308 V C 2.277 178.249 176.094 -0.203 0.000 1.051 308 V CA 2.040 64.269 62.300 -0.119 0.000 1.036 308 V CB -0.629 31.157 31.823 -0.060 0.000 0.654 308 V HN 0.512 nan 8.190 nan 0.000 0.451 309 S N -0.359 115.225 115.700 -0.194 0.000 2.399 309 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 309 S C 1.863 176.139 174.600 -0.539 0.000 1.022 309 S CA 1.333 59.376 58.200 -0.263 0.000 0.983 309 S CB -0.297 62.799 63.200 -0.174 0.000 0.803 309 S HN 0.519 nan 8.310 nan 0.000 0.480 310 L N 1.228 122.036 121.223 -0.692 0.000 2.072 310 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 310 L C 2.588 179.260 176.870 -0.330 0.000 1.079 310 L CA 1.539 55.980 54.840 -0.664 0.000 0.752 310 L CB -0.326 41.586 42.059 -0.245 0.000 0.906 310 L HN 0.362 nan 8.230 nan 0.000 0.436 311 E N -0.272 119.602 120.200 -0.543 0.000 2.153 311 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 311 E C 1.491 177.863 176.600 -0.379 0.000 0.988 311 E CA 1.428 57.334 56.400 -0.822 0.000 0.811 311 E CB 0.158 29.108 29.700 -1.251 0.000 0.746 311 E HN 0.500 nan 8.360 nan 0.000 0.466 312 D N -0.536 119.711 120.400 -0.256 0.000 2.149 312 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 312 D C 1.527 177.790 176.300 -0.063 0.000 0.972 312 D CA 0.732 54.650 54.000 -0.136 0.000 0.835 312 D CB -0.321 40.426 40.800 -0.089 0.000 0.966 312 D HN 0.316 nan 8.370 nan 0.000 0.476 313 Y N 1.105 121.311 120.300 -0.156 0.000 2.200 313 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 313 Y C 2.034 177.910 175.900 -0.040 0.000 1.137 313 Y CA 1.166 59.234 58.100 -0.052 0.000 1.163 313 Y CB -0.004 38.473 38.460 0.028 0.000 0.988 313 Y HN -0.142 nan 8.280 nan 0.000 0.518 314 I N 0.783 121.390 120.570 0.061 0.000 2.315 314 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 314 I C 1.760 177.818 176.117 -0.098 0.000 1.117 314 I CA 1.557 62.862 61.300 0.010 0.000 1.404 314 I CB -1.459 36.573 38.000 0.055 0.000 1.071 314 I HN 0.417 nan 8.210 nan 0.000 0.419 315 N N 0.689 119.319 118.700 -0.117 0.000 2.309 315 N HA -0.153 4.587 4.740 -0.000 0.000 0.182 315 N C 0.615 176.049 175.510 -0.126 0.000 1.018 315 N CA 0.713 53.696 53.050 -0.113 0.000 0.876 315 N CB 0.075 38.491 38.487 -0.118 0.000 0.972 315 N HN 0.310 nan 8.380 nan 0.000 0.434 316 D N 0.382 120.682 120.400 -0.167 0.000 2.336 316 D HA 0.011 4.651 4.640 -0.000 0.000 0.229 316 D C 0.275 176.444 176.300 -0.217 0.000 1.061 316 D CA 0.287 54.178 54.000 -0.180 0.000 0.875 316 D CB 0.062 40.752 40.800 -0.184 0.000 0.904 316 D HN 0.129 nan 8.370 nan 0.000 0.525 317 R N 1.117 121.485 120.500 -0.219 0.000 2.438 317 R HA 0.067 4.407 4.340 -0.000 0.000 0.287 317 R C 1.518 177.735 176.300 -0.139 0.000 1.077 317 R CA -0.016 55.973 56.100 -0.185 0.000 1.034 317 R CB 0.671 30.898 30.300 -0.123 0.000 0.993 317 R HN 0.083 nan 8.270 nan 0.000 0.459 318 Q N 2.526 122.242 119.800 -0.140 0.000 2.020 318 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 318 Q C 0.729 176.533 176.000 -0.327 0.000 0.982 318 Q CA 1.672 57.311 55.803 -0.273 0.000 0.838 318 Q CB -0.102 28.423 28.738 -0.355 0.000 0.899 318 Q HN 0.681 nan 8.270 nan 0.000 0.423 319 Y N 0.910 121.188 120.300 -0.036 0.000 2.435 319 Y HA 0.101 4.651 4.550 -0.000 0.000 0.251 319 Y C 0.523 176.412 175.900 -0.017 0.000 1.077 319 Y CA -0.255 57.831 58.100 -0.023 0.000 1.243 319 Y CB 0.466 38.916 38.460 -0.016 0.000 1.107 319 Y HN -0.041 nan 8.280 nan 0.000 0.496 320 D N 0.294 120.800 120.400 0.176 0.000 2.316 320 D HA 0.130 4.769 4.640 -0.000 0.000 0.245 320 D C 0.136 176.474 176.300 0.063 0.000 1.171 320 D CA 0.292 54.351 54.000 0.098 0.000 0.856 320 D CB 2.001 42.846 40.800 0.075 0.000 1.090 320 D HN 0.162 nan 8.370 nan 0.000 0.476 321 S N 1.933 117.660 115.700 0.045 0.000 2.917 321 S HA -0.017 4.453 4.470 -0.000 0.000 0.269 321 S C 0.656 175.279 174.600 0.039 0.000 1.072 321 S CA -0.332 57.885 58.200 0.029 0.000 0.967 321 S CB 0.431 63.629 63.200 -0.004 0.000 0.906 321 S HN 0.349 nan 8.310 nan 0.000 0.463 322 R N 1.545 122.067 120.500 0.036 0.000 2.404 322 R HA 0.446 4.786 4.340 -0.000 0.000 0.315 322 R C 1.093 177.421 176.300 0.048 0.000 1.032 322 R CA 1.492 57.615 56.100 0.037 0.000 0.992 322 R CB -0.170 30.147 30.300 0.028 0.000 0.959 322 R HN 0.442 nan 8.270 nan 0.000 0.428 323 G N 3.665 112.501 108.800 0.060 0.000 2.179 323 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 323 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 323 G C 1.010 175.955 174.900 0.076 0.000 0.977 323 G CA 0.526 45.663 45.100 0.061 0.000 0.641 323 G HN 0.643 nan 8.290 nan 0.000 0.533 324 R N -0.719 119.840 120.500 0.098 0.000 2.062 324 R HA 0.099 4.439 4.340 -0.000 0.000 0.229 324 R C 2.274 178.662 176.300 0.145 0.000 1.128 324 R CA 1.689 57.850 56.100 0.103 0.000 0.960 324 R CB -0.382 29.979 30.300 0.103 0.000 0.855 324 R HN 0.428 nan 8.270 nan 0.000 0.432 325 F N 1.010 120.966 119.950 0.010 0.000 2.095 325 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 325 F C 2.016 177.818 175.800 0.003 0.000 1.104 325 F CA 1.926 59.929 58.000 0.005 0.000 1.232 325 F CB -1.004 37.995 39.000 -0.002 0.000 0.987 325 F HN 0.125 nan 8.300 nan 0.000 0.475 326 G N -0.188 108.593 108.800 -0.032 0.000 2.440 326 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 326 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 326 G C 1.597 176.430 174.900 -0.112 0.000 1.154 326 G CA 0.884 45.910 45.100 -0.123 0.000 0.767 326 G HN 0.337 nan 8.290 nan 0.000 0.552 327 E N 0.354 120.529 120.200 -0.041 0.000 2.106 327 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 327 E C 2.734 179.312 176.600 -0.036 0.000 0.984 327 E CA 0.378 56.765 56.400 -0.022 0.000 0.806 327 E CB -0.327 29.380 29.700 0.010 0.000 0.750 327 E HN 0.450 nan 8.360 nan 0.000 0.458 328 L N 0.311 121.503 121.223 -0.053 0.000 2.056 328 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 328 L C 2.561 179.368 176.870 -0.105 0.000 1.078 328 L CA 0.823 55.629 54.840 -0.057 0.000 0.749 328 L CB -0.405 41.630 42.059 -0.041 0.000 0.901 328 L HN 0.107 nan 8.230 nan 0.000 0.433 329 L N -0.553 120.537 121.223 -0.222 0.000 2.141 329 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 329 L C 2.298 179.081 176.870 -0.145 0.000 1.094 329 L CA 0.928 55.627 54.840 -0.235 0.000 0.763 329 L CB -0.307 41.514 42.059 -0.397 0.000 0.908 329 L HN 0.303 nan 8.230 nan 0.000 0.437 330 L N -0.396 120.757 121.223 -0.116 0.000 2.551 330 L HA -0.121 4.219 4.340 -0.000 0.000 0.228 330 L C 2.194 179.034 176.870 -0.050 0.000 1.153 330 L CA 0.288 55.083 54.840 -0.075 0.000 0.851 330 L CB -0.162 41.864 42.059 -0.056 0.000 0.959 330 L HN 0.312 nan 8.230 nan 0.000 0.451 331 L N -1.091 120.111 121.223 -0.035 0.000 2.291 331 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 331 L C 2.223 179.061 176.870 -0.054 0.000 1.120 331 L CA 0.376 55.211 54.840 -0.009 0.000 0.799 331 L CB -0.196 41.905 42.059 0.070 0.000 0.925 331 L HN 0.270 nan 8.230 nan 0.000 0.446 332 L N 0.105 121.277 121.223 -0.085 0.000 2.027 332 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 332 L C -0.142 176.638 176.870 -0.149 0.000 1.074 332 L CA 2.023 56.787 54.840 -0.126 0.000 0.745 332 L CB -1.987 39.989 42.059 -0.138 0.000 0.898 332 L HN 0.122 nan 8.230 nan 0.000 0.433 333 P HA -0.082 nan 4.420 nan 0.000 0.218 333 P C 1.629 178.856 177.300 -0.122 0.000 1.149 333 P CA 1.241 64.271 63.100 -0.116 0.000 0.817 333 P CB -0.052 31.608 31.700 -0.066 0.000 0.785 334 T N 0.088 114.584 114.554 -0.097 0.000 2.708 334 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 334 T C 1.679 176.303 174.700 -0.127 0.000 1.037 334 T CA 1.033 63.081 62.100 -0.088 0.000 1.146 334 T CB -0.972 67.860 68.868 -0.060 0.000 0.865 334 T HN 0.011 nan 8.240 nan 0.000 0.435 335 L N 1.234 122.369 121.223 -0.147 0.000 2.013 335 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 335 L C 2.588 179.299 176.870 -0.264 0.000 1.073 335 L CA 1.988 56.718 54.840 -0.184 0.000 0.753 335 L CB -0.680 41.271 42.059 -0.181 0.000 0.890 335 L HN 0.277 nan 8.230 nan 0.000 0.432 336 Q N -1.348 118.247 119.800 -0.341 0.000 2.079 336 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 336 Q C 2.370 178.003 176.000 -0.611 0.000 0.974 336 Q CA 1.907 57.355 55.803 -0.590 0.000 0.840 336 Q CB -0.210 28.145 28.738 -0.638 0.000 0.898 336 Q HN 0.649 nan 8.270 nan 0.000 0.430 337 S N 0.169 115.689 115.700 -0.300 0.000 2.359 337 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 337 S C 1.930 176.496 174.600 -0.058 0.000 1.035 337 S CA 1.386 59.527 58.200 -0.100 0.000 1.018 337 S CB -0.394 62.790 63.200 -0.026 0.000 0.876 337 S HN 0.494 nan 8.310 nan 0.000 0.448 338 I N 1.104 121.617 120.570 -0.096 0.000 2.286 338 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 338 I C 2.613 178.690 176.117 -0.067 0.000 1.115 338 I CA 1.526 62.785 61.300 -0.068 0.000 1.392 338 I CB -0.833 37.118 38.000 -0.082 0.000 1.065 338 I HN 0.349 nan 8.210 nan 0.000 0.418 339 T N -0.176 114.288 114.554 -0.151 0.000 2.746 339 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 339 T C 1.521 176.225 174.700 0.006 0.000 1.039 339 T CA 1.165 63.186 62.100 -0.132 0.000 1.142 339 T CB -0.289 68.432 68.868 -0.246 0.000 0.866 339 T HN 0.327 nan 8.240 nan 0.000 0.444 340 W N 1.913 123.215 121.300 0.003 0.000 2.321 340 W HA -0.118 4.542 4.660 -0.000 0.000 0.306 340 W C 2.497 179.012 176.519 -0.006 0.000 1.217 340 W CA 0.623 57.970 57.345 0.003 0.000 1.257 340 W CB -1.299 28.163 29.460 0.004 0.000 1.145 340 W HN 0.401 nan 8.180 nan 0.000 0.509 341 Q N -0.232 119.682 119.800 0.189 0.000 2.079 341 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 341 Q C 2.395 178.432 176.000 0.062 0.000 0.974 341 Q CA 1.839 57.700 55.803 0.096 0.000 0.840 341 Q CB -0.475 28.294 28.738 0.050 0.000 0.898 341 Q HN 0.219 nan 8.270 nan 0.000 0.430 342 M N 0.156 119.789 119.600 0.054 0.000 2.082 342 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 342 M C 1.877 178.217 176.300 0.067 0.000 1.069 342 M CA 1.641 56.966 55.300 0.042 0.000 1.102 342 M CB -0.105 32.509 32.600 0.023 0.000 1.336 342 M HN 0.323 nan 8.290 nan 0.000 0.404 343 I N -0.046 120.592 120.570 0.113 0.000 2.226 343 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 343 I C 2.429 178.599 176.117 0.089 0.000 1.100 343 I CA 1.696 63.067 61.300 0.118 0.000 1.374 343 I CB -0.671 37.442 38.000 0.187 0.000 1.057 343 I HN 0.485 nan 8.210 nan 0.000 0.413 344 E N 0.840 121.090 120.200 0.083 0.000 2.097 344 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 344 E C 2.162 178.792 176.600 0.050 0.000 1.000 344 E CA 1.402 57.833 56.400 0.052 0.000 0.804 344 E CB 0.060 29.779 29.700 0.032 0.000 0.740 344 E HN 0.488 nan 8.360 nan 0.000 0.454 345 Q N 0.082 119.902 119.800 0.033 0.000 2.079 345 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 345 Q C 2.473 178.540 176.000 0.110 0.000 0.974 345 Q CA 1.208 57.035 55.803 0.039 0.000 0.840 345 Q CB -0.178 28.560 28.738 0.000 0.000 0.898 345 Q HN 0.487 nan 8.270 nan 0.000 0.430 346 I N 0.944 121.561 120.570 0.078 0.000 2.286 346 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 346 I C 2.460 178.619 176.117 0.070 0.000 1.115 346 I CA 1.121 62.463 61.300 0.070 0.000 1.392 346 I CB -0.258 37.774 38.000 0.054 0.000 1.065 346 I HN 0.240 nan 8.210 nan 0.000 0.418 347 Q N 0.069 119.916 119.800 0.077 0.000 2.096 347 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 347 Q C 2.160 178.205 176.000 0.076 0.000 0.982 347 Q CA 2.154 57.998 55.803 0.069 0.000 0.850 347 Q CB -0.245 28.534 28.738 0.068 0.000 0.901 347 Q HN 0.561 nan 8.270 nan 0.000 0.422 348 F N 0.595 120.489 119.950 -0.093 0.000 2.128 348 F HA -0.191 4.336 4.527 -0.000 0.000 0.295 348 F C 1.720 177.395 175.800 -0.208 0.000 1.100 348 F CA 0.737 58.605 58.000 -0.219 0.000 1.260 348 F CB -0.032 38.782 39.000 -0.310 0.000 1.009 348 F HN -0.037 nan 8.300 nan 0.000 0.476 349 I N 1.484 122.004 120.570 -0.083 0.000 2.194 349 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 349 I C 2.428 178.479 176.117 -0.111 0.000 1.093 349 I CA 1.611 62.838 61.300 -0.122 0.000 1.355 349 I CB -1.552 36.463 38.000 0.025 0.000 1.046 349 I HN 0.323 nan 8.210 nan 0.000 0.413 350 K N 0.506 120.874 120.400 -0.052 0.000 2.062 350 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 350 K C 2.209 178.809 176.600 -0.001 0.000 1.051 350 K CA 0.832 57.111 56.287 -0.014 0.000 0.941 350 K CB -0.115 32.390 32.500 0.008 0.000 0.719 350 K HN 0.107 nan 8.250 nan 0.000 0.440 351 L N 0.655 121.886 121.223 0.012 0.000 2.083 351 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 351 L C 1.242 178.236 176.870 0.206 0.000 1.083 351 L CA 1.723 56.635 54.840 0.120 0.000 0.752 351 L CB -0.351 41.833 42.059 0.207 0.000 0.899 351 L HN 0.108 nan 8.230 nan 0.000 0.433 352 F N 0.226 119.975 119.950 -0.336 0.000 2.639 352 F HA 0.426 4.953 4.527 -0.000 0.000 0.300 352 F C 1.791 177.465 175.800 -0.210 0.000 1.109 352 F CA -0.507 57.300 58.000 -0.321 0.000 1.335 352 F CB -1.024 37.641 39.000 -0.559 0.000 1.014 352 F HN 0.147 nan 8.300 nan 0.000 0.537 353 G N 1.040 109.845 108.800 0.009 0.000 2.402 353 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.300 353 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.300 353 G C 1.184 176.079 174.900 -0.009 0.000 0.987 353 G CA 0.812 45.905 45.100 -0.012 0.000 0.881 353 G HN 0.417 nan 8.290 nan 0.000 0.512 354 M N -0.701 118.892 119.600 -0.011 0.000 2.557 354 M HA 0.339 4.819 4.480 -0.000 0.000 0.259 354 M C 1.309 177.606 176.300 -0.005 0.000 1.086 354 M CA 1.543 56.842 55.300 -0.002 0.000 1.096 354 M CB 0.114 32.715 32.600 0.002 0.000 1.424 354 M HN 0.739 nan 8.290 nan 0.000 0.488 355 A N -0.190 122.624 122.820 -0.011 0.000 2.599 355 A HA 0.529 4.848 4.320 -0.000 0.000 0.290 355 A C -1.258 176.320 177.584 -0.011 0.000 1.101 355 A CA -0.930 51.100 52.037 -0.012 0.000 0.674 355 A CB 1.003 19.995 19.000 -0.014 0.000 1.277 355 A HN 0.100 nan 8.150 nan 0.000 0.419 356 K N 1.054 121.448 120.400 -0.011 0.000 2.312 356 K HA 0.437 4.757 4.320 -0.000 0.000 0.287 356 K C -0.976 175.621 176.600 -0.005 0.000 1.062 356 K CA -0.294 55.988 56.287 -0.008 0.000 0.934 356 K CB 0.215 32.710 32.500 -0.008 0.000 1.027 356 K HN 0.453 nan 8.250 nan 0.000 0.478 357 I N 4.659 125.228 120.570 -0.001 0.000 2.337 357 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 357 I C 0.466 176.587 176.117 0.006 0.000 1.041 357 I CA -0.601 60.702 61.300 0.004 0.000 1.199 357 I CB 0.652 38.657 38.000 0.008 0.000 1.370 357 I HN 0.790 nan 8.210 nan 0.000 0.470 358 D N 4.777 125.181 120.400 0.007 0.000 2.443 358 D HA -0.077 4.563 4.640 -0.000 0.000 0.234 358 D C 1.040 177.348 176.300 0.013 0.000 1.172 358 D CA 0.150 54.155 54.000 0.009 0.000 0.878 358 D CB 1.175 41.982 40.800 0.010 0.000 1.204 358 D HN 0.373 nan 8.370 nan 0.000 0.453 359 N N 2.437 121.145 118.700 0.013 0.000 2.289 359 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 359 N C 1.550 177.072 175.510 0.020 0.000 1.016 359 N CA 0.375 53.434 53.050 0.016 0.000 0.872 359 N CB -0.148 38.348 38.487 0.014 0.000 0.973 359 N HN 0.421 nan 8.380 nan 0.000 0.433 360 L N 0.883 122.119 121.223 0.021 0.000 2.046 360 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 360 L C 1.915 178.802 176.870 0.029 0.000 1.077 360 L CA 1.203 56.058 54.840 0.026 0.000 0.747 360 L CB -0.651 41.423 42.059 0.025 0.000 0.896 360 L HN 0.005 nan 8.230 nan 0.000 0.432 361 L N -1.031 120.208 121.223 0.027 0.000 2.027 361 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 361 L C 2.619 179.509 176.870 0.033 0.000 1.074 361 L CA 1.852 56.710 54.840 0.030 0.000 0.745 361 L CB -1.002 41.073 42.059 0.025 0.000 0.898 361 L HN 0.398 nan 8.230 nan 0.000 0.433 362 Q N 0.098 119.914 119.800 0.027 0.000 2.061 362 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 362 Q C 2.051 178.068 176.000 0.029 0.000 0.984 362 Q CA 1.993 57.812 55.803 0.027 0.000 0.846 362 Q CB -0.173 28.577 28.738 0.020 0.000 0.902 362 Q HN 0.541 nan 8.270 nan 0.000 0.421 363 E N -0.774 119.443 120.200 0.029 0.000 2.106 363 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 363 E C 1.914 178.537 176.600 0.038 0.000 0.984 363 E CA 1.322 57.741 56.400 0.031 0.000 0.806 363 E CB -0.037 29.682 29.700 0.031 0.000 0.750 363 E HN 0.500 nan 8.360 nan 0.000 0.458 364 M N -0.305 119.321 119.600 0.044 0.000 2.534 364 M HA 0.077 4.557 4.480 -0.000 0.000 0.263 364 M C 1.850 178.186 176.300 0.061 0.000 1.152 364 M CA 0.571 55.903 55.300 0.053 0.000 1.145 364 M CB 0.505 33.138 32.600 0.055 0.000 1.333 364 M HN 0.069 nan 8.290 nan 0.000 0.477 365 L N -0.854 120.404 121.223 0.060 0.000 2.467 365 L HA 0.147 4.487 4.340 -0.000 0.000 0.213 365 L C 1.496 178.410 176.870 0.073 0.000 1.053 365 L CA 0.342 55.226 54.840 0.074 0.000 0.847 365 L CB 0.141 42.241 42.059 0.069 0.000 1.075 365 L HN 0.217 nan 8.230 nan 0.000 0.479 366 L N 0.076 121.331 121.223 0.053 0.000 2.700 366 L HA 0.352 4.692 4.340 -0.000 0.000 0.234 366 L C 1.041 177.931 176.870 0.032 0.000 1.156 366 L CA 0.393 55.260 54.840 0.044 0.000 0.946 366 L CB 0.109 42.190 42.059 0.036 0.000 1.216 366 L HN 0.435 nan 8.230 nan 0.000 0.493 367 G N -0.150 108.670 108.800 0.033 0.000 2.141 367 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.231 367 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.231 367 G C 0.559 175.469 174.900 0.017 0.000 0.984 367 G CA -0.007 45.105 45.100 0.021 0.000 0.660 367 G HN 0.869 nan 8.290 nan 0.000 0.525 368 G N 0.000 108.813 108.800 0.021 0.000 5.446 368 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 368 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 368 G CA 0.000 45.111 45.100 0.018 0.000 0.502 368 G HN 0.000 nan 8.290 nan 0.000 0.925