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 3dr1_1_A DATA FIRST_RESID 153 DATA SEQUENCE SHMLSDEQMQ IINSLVEAHH KTYDDSYSDF VRFRPPVRXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXRL DATA SEQUENCE SMLPHLADLV SYSIQKVIGF AKMIPGFRDL TAEDQIALLK SSAIEIIMLR DATA SEQUENCE SNQSFSLEDM SWSCGGPDFK YCINDVTKAG HTLELLEPLV KFQVGLKKLK DATA SEQUENCE LHEEEHVLLM AICLLSPDRP GVQDHVRIEA LQDRLCDVLQ AYIRIQHPGG DATA SEQUENCE RLLYAKMIQK LADLRSLNEE HSKQYRSLSF QPEHSMQLTP LVLEVFGSEV 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 153 S HA 0.000 nan 4.470 nan 0.000 0.327 153 S C 0.000 174.255 174.600 -0.575 0.000 1.055 153 S CA 0.000 57.972 58.200 -0.380 0.000 1.107 153 S CB 0.000 62.908 63.200 -0.487 0.000 0.593 154 H N 0.710 119.768 119.070 -0.020 0.000 3.681 154 H HA 0.735 5.290 4.556 -0.002 0.000 0.332 154 H C -0.478 174.839 175.328 -0.018 0.000 1.668 154 H CA 0.042 56.080 56.048 -0.018 0.000 1.170 154 H CB 0.970 30.719 29.762 -0.021 0.000 1.645 154 H HN 0.529 nan 8.280 nan 0.000 0.703 155 M N 0.215 119.909 119.600 0.157 0.000 2.394 155 M HA 0.262 4.741 4.480 -0.002 0.000 0.267 155 M C -1.830 174.500 176.300 0.051 0.000 0.992 155 M CA -0.591 54.751 55.300 0.070 0.000 0.858 155 M CB 0.929 33.558 32.600 0.048 0.000 2.027 155 M HN 0.271 nan 8.290 nan 0.000 0.508 156 L N 2.833 124.082 121.223 0.044 0.000 2.558 156 L HA 0.143 4.482 4.340 -0.002 0.000 0.301 156 L C 1.094 177.985 176.870 0.035 0.000 1.267 156 L CA 0.523 55.389 54.840 0.044 0.000 0.854 156 L CB 0.278 42.382 42.059 0.075 0.000 1.103 156 L HN 0.981 nan 8.230 nan 0.000 0.522 157 S N -0.317 115.398 115.700 0.025 0.000 2.669 157 S HA 0.089 4.558 4.470 -0.002 0.000 0.270 157 S C 0.564 175.180 174.600 0.026 0.000 1.225 157 S CA -0.383 57.828 58.200 0.019 0.000 0.991 157 S CB 1.609 64.814 63.200 0.008 0.000 0.987 157 S HN 0.722 nan 8.310 nan 0.000 0.552 158 D N 0.338 120.750 120.400 0.021 0.000 2.104 158 D HA -0.209 4.430 4.640 -0.002 0.000 0.194 158 D C 1.780 178.093 176.300 0.022 0.000 0.994 158 D CA 1.984 55.998 54.000 0.022 0.000 0.830 158 D CB -0.218 40.593 40.800 0.017 0.000 0.959 158 D HN 0.781 nan 8.370 nan 0.000 0.452 159 E N -0.425 119.785 120.200 0.016 0.000 2.038 159 E HA -0.282 4.067 4.350 -0.002 0.000 0.195 159 E C 2.195 178.805 176.600 0.017 0.000 1.000 159 E CA 1.289 57.697 56.400 0.013 0.000 0.803 159 E CB -0.054 29.650 29.700 0.008 0.000 0.750 159 E HN 0.485 nan 8.360 nan 0.000 0.448 160 Q N -0.004 119.810 119.800 0.022 0.000 2.096 160 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 160 Q C 2.293 178.319 176.000 0.043 0.000 0.982 160 Q CA 1.715 57.537 55.803 0.031 0.000 0.850 160 Q CB -0.309 28.453 28.738 0.039 0.000 0.901 160 Q HN 0.402 nan 8.270 nan 0.000 0.422 161 M N 0.742 120.372 119.600 0.050 0.000 2.159 161 M HA -0.232 4.246 4.480 -0.002 0.000 0.263 161 M C 1.782 178.108 176.300 0.043 0.000 1.063 161 M CA 1.705 57.042 55.300 0.061 0.000 1.110 161 M CB -0.036 32.601 32.600 0.062 0.000 1.374 161 M HN 0.234 nan 8.290 nan 0.000 0.411 162 Q N -0.007 119.810 119.800 0.029 0.000 2.224 162 Q HA -0.114 4.225 4.340 -0.002 0.000 0.203 162 Q C 1.924 177.929 176.000 0.009 0.000 0.970 162 Q CA 1.314 57.128 55.803 0.019 0.000 0.865 162 Q CB -0.089 28.657 28.738 0.014 0.000 0.922 162 Q HN 0.590 nan 8.270 nan 0.000 0.445 163 I N 0.376 120.951 120.570 0.008 0.000 2.252 163 I HA -0.254 3.914 4.170 -0.002 0.000 0.245 163 I C 2.100 178.211 176.117 -0.010 0.000 1.102 163 I CA 1.039 62.335 61.300 -0.005 0.000 1.385 163 I CB -0.139 37.860 38.000 -0.002 0.000 1.064 163 I HN 0.209 nan 8.210 nan 0.000 0.414 164 I N 0.833 121.406 120.570 0.005 0.000 2.315 164 I HA -0.277 3.891 4.170 -0.002 0.000 0.248 164 I C 2.086 178.201 176.117 -0.003 0.000 1.117 164 I CA 1.166 62.463 61.300 -0.005 0.000 1.404 164 I CB -0.556 37.453 38.000 0.016 0.000 1.071 164 I HN 0.308 nan 8.210 nan 0.000 0.419 165 N N 0.533 119.240 118.700 0.012 0.000 2.166 165 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 165 N C 2.018 177.526 175.510 -0.004 0.000 1.019 165 N CA 1.239 54.297 53.050 0.013 0.000 0.856 165 N CB -0.273 38.229 38.487 0.025 0.000 0.993 165 N HN 0.195 nan 8.380 nan 0.000 0.426 166 S N 0.850 116.541 115.700 -0.014 0.000 2.368 166 S HA 0.091 4.560 4.470 -0.002 0.000 0.224 166 S C 2.079 176.648 174.600 -0.052 0.000 1.029 166 S CA 0.518 58.697 58.200 -0.034 0.000 0.988 166 S CB -0.082 63.089 63.200 -0.049 0.000 0.838 166 S HN 0.230 nan 8.310 nan 0.000 0.462 167 L N 0.901 122.095 121.223 -0.047 0.000 2.056 167 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 167 L C 2.314 179.243 176.870 0.097 0.000 1.078 167 L CA 0.848 55.687 54.840 -0.002 0.000 0.749 167 L CB -0.675 41.399 42.059 0.025 0.000 0.901 167 L HN 0.196 nan 8.230 nan 0.000 0.433 168 V N -0.006 119.902 119.914 -0.010 0.000 2.358 168 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 168 V C 2.468 178.387 176.094 -0.291 0.000 1.047 168 V CA 2.006 64.220 62.300 -0.143 0.000 1.035 168 V CB -0.442 31.294 31.823 -0.145 0.000 0.658 168 V HN 0.503 nan 8.190 nan 0.000 0.452 169 E N 0.315 120.449 120.200 -0.110 0.000 2.072 169 E HA -0.207 4.141 4.350 -0.002 0.000 0.191 169 E C 2.254 178.883 176.600 0.049 0.000 0.985 169 E CA 1.285 57.670 56.400 -0.025 0.000 0.801 169 E CB -0.250 29.468 29.700 0.029 0.000 0.750 169 E HN 0.542 nan 8.360 nan 0.000 0.452 170 A N 0.589 123.453 122.820 0.073 0.000 1.908 170 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 170 A C 2.030 179.825 177.584 0.352 0.000 1.181 170 A CA 2.088 54.215 52.037 0.150 0.000 0.627 170 A CB -1.022 17.976 19.000 -0.002 0.000 0.818 170 A HN 0.507 nan 8.150 nan 0.000 0.445 171 H N -0.822 118.414 119.070 0.277 0.000 2.353 171 H HA -0.128 4.427 4.556 -0.002 0.000 0.300 171 H C 1.860 177.324 175.328 0.226 0.000 1.090 171 H CA 2.194 58.365 56.048 0.206 0.000 1.327 171 H CB -0.523 29.270 29.762 0.051 0.000 1.383 171 H HN 0.767 nan 8.280 nan 0.000 0.508 172 H N -0.554 118.571 119.070 0.090 0.000 2.387 172 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 172 H C 2.113 177.450 175.328 0.015 0.000 1.090 172 H CA 1.053 57.100 56.048 -0.002 0.000 1.332 172 H CB 0.238 30.026 29.762 0.042 0.000 1.386 172 H HN 0.269 nan 8.280 nan 0.000 0.516 173 K N 0.901 121.411 120.400 0.183 0.000 2.288 173 K HA -0.063 4.256 4.320 -0.002 0.000 0.201 173 K C 1.097 177.753 176.600 0.093 0.000 1.048 173 K CA 1.489 57.847 56.287 0.118 0.000 0.956 173 K CB 0.403 32.967 32.500 0.106 0.000 0.746 173 K HN 0.307 nan 8.250 nan 0.000 0.461 174 T N -2.717 111.907 114.554 0.116 0.000 3.200 174 T HA 0.143 4.492 4.350 -0.002 0.000 0.284 174 T C -0.729 174.025 174.700 0.088 0.000 1.009 174 T CA -0.627 61.529 62.100 0.093 0.000 0.907 174 T CB -0.047 68.913 68.868 0.154 0.000 1.120 174 T HN 0.087 nan 8.240 nan 0.000 0.534 175 Y N 1.707 121.946 120.300 -0.101 0.000 2.323 175 Y HA 0.503 5.052 4.550 -0.002 0.000 0.322 175 Y C -1.953 173.866 175.900 -0.135 0.000 1.133 175 Y CA -1.817 56.203 58.100 -0.132 0.000 1.093 175 Y CB 1.690 39.899 38.460 -0.417 0.000 1.203 175 Y HN 0.201 nan 8.280 nan 0.000 0.427 176 D N 3.921 124.187 120.400 -0.223 0.000 2.329 176 D HA 0.206 4.844 4.640 -0.002 0.000 0.232 176 D C 0.110 176.110 176.300 -0.499 0.000 1.088 176 D CA -0.150 53.716 54.000 -0.224 0.000 0.835 176 D CB 1.084 41.769 40.800 -0.192 0.000 1.078 176 D HN 0.619 nan 8.370 nan 0.000 0.495 177 D N 1.930 122.145 120.400 -0.308 0.000 2.378 177 D HA -0.096 4.543 4.640 -0.002 0.000 0.227 177 D C 1.173 177.070 176.300 -0.671 0.000 1.012 177 D CA 0.462 54.191 54.000 -0.452 0.000 0.905 177 D CB 0.375 41.102 40.800 -0.123 0.000 0.895 177 D HN 0.464 nan 8.370 nan 0.000 0.532 178 S N -0.657 114.692 115.700 -0.585 0.000 2.503 178 S HA -0.084 4.384 4.470 -0.002 0.000 0.215 178 S C 0.838 175.221 174.600 -0.361 0.000 1.003 178 S CA -0.321 57.667 58.200 -0.353 0.000 0.910 178 S CB -0.332 62.752 63.200 -0.193 0.000 0.790 178 S HN 0.285 nan 8.310 nan 0.000 0.514 179 Y N 2.281 122.367 120.300 -0.356 0.000 3.491 179 Y HA -0.286 4.262 4.550 -0.002 0.000 0.215 179 Y C 1.735 177.247 175.900 -0.647 0.000 1.219 179 Y CA 0.352 57.975 58.100 -0.796 0.000 1.485 179 Y CB -2.834 34.944 38.460 -1.137 0.000 1.450 179 Y HN 0.568 nan 8.280 nan 0.000 0.603 180 S N -1.734 113.817 115.700 -0.249 0.000 2.447 180 S HA -0.148 4.320 4.470 -0.002 0.000 0.233 180 S C 1.367 175.882 174.600 -0.142 0.000 1.006 180 S CA 1.164 59.282 58.200 -0.137 0.000 0.957 180 S CB 0.077 63.228 63.200 -0.081 0.000 0.773 180 S HN 0.509 nan 8.310 nan 0.000 0.507 181 D N 0.805 121.101 120.400 -0.174 0.000 2.348 181 D HA 0.078 4.716 4.640 -0.002 0.000 0.216 181 D C 0.910 176.879 176.300 -0.551 0.000 0.970 181 D CA 0.385 54.251 54.000 -0.222 0.000 0.889 181 D CB -0.323 40.401 40.800 -0.128 0.000 0.912 181 D HN 0.357 nan 8.370 nan 0.000 0.524 182 F N 0.880 120.217 119.950 -1.021 0.000 2.333 182 F HA -0.114 4.412 4.527 -0.002 0.000 0.300 182 F C 2.410 177.652 175.800 -0.930 0.000 1.083 182 F CA 0.223 57.250 58.000 -1.621 0.000 1.395 182 F CB -1.203 36.840 39.000 -1.596 0.000 1.056 182 F HN -0.080 nan 8.300 nan 0.000 0.529 183 V N -1.529 118.281 119.914 -0.175 0.000 3.078 183 V HA -0.109 4.009 4.120 -0.002 0.000 0.265 183 V C 1.921 178.035 176.094 0.032 0.000 1.122 183 V CA 1.243 63.607 62.300 0.107 0.000 1.141 183 V CB -0.754 31.147 31.823 0.130 0.000 0.735 183 V HN 0.239 nan 8.190 nan 0.000 0.498 184 R N -0.734 119.701 120.500 -0.107 0.000 2.300 184 R HA 0.351 4.690 4.340 -0.002 0.000 0.199 184 R C 0.464 176.876 176.300 0.187 0.000 0.920 184 R CA -0.127 55.991 56.100 0.031 0.000 1.046 184 R CB -0.004 30.318 30.300 0.037 0.000 0.984 184 R HN 0.516 nan 8.270 nan 0.000 0.493 185 F N 1.386 121.333 119.950 -0.005 0.000 2.403 185 F HA 0.232 4.758 4.527 -0.002 0.000 0.320 185 F C 1.085 176.947 175.800 0.104 0.000 1.176 185 F CA -1.093 56.884 58.000 -0.038 0.000 1.206 185 F CB 0.540 39.405 39.000 -0.226 0.000 1.235 185 F HN -0.264 nan 8.300 nan 0.000 0.565 186 R N 2.525 123.197 120.500 0.288 0.000 2.522 186 R HA 0.082 4.421 4.340 -0.002 0.000 0.284 186 R C -2.296 174.223 176.300 0.364 0.000 1.032 186 R CA -1.380 54.860 56.100 0.234 0.000 1.049 186 R CB -0.138 30.247 30.300 0.142 0.000 0.956 186 R HN 0.225 nan 8.270 nan 0.000 0.422 187 P HA -0.017 nan 4.420 nan 0.000 0.265 187 P C -2.402 174.965 177.300 0.111 0.000 1.193 187 P CA -0.865 62.353 63.100 0.197 0.000 0.765 187 P CB 0.217 31.988 31.700 0.120 0.000 0.823 188 P HA 0.145 nan 4.420 nan 0.000 0.272 188 P C -0.749 176.560 177.300 0.015 0.000 1.240 188 P CA -0.121 62.938 63.100 -0.067 0.000 0.791 188 P CB 0.668 32.223 31.700 -0.242 0.000 0.978 189 V N 1.639 121.581 119.914 0.048 0.000 2.653 189 V HA 0.348 4.467 4.120 -0.002 0.000 0.298 189 V C 0.251 176.374 176.094 0.049 0.000 1.097 189 V CA -0.617 61.707 62.300 0.040 0.000 0.908 189 V CB 1.678 33.526 31.823 0.042 0.000 1.024 189 V HN 0.652 nan 8.190 nan 0.000 0.435 252 L N 2.567 123.784 121.223 -0.011 0.000 2.399 252 L HA 0.218 4.557 4.340 -0.002 0.000 0.257 252 L C 1.465 178.323 176.870 -0.020 0.000 1.236 252 L CA 0.121 54.914 54.840 -0.078 0.000 1.144 252 L CB 0.769 42.678 42.059 -0.251 0.000 1.379 252 L HN 0.463 nan 8.230 nan 0.000 0.414 253 S N 2.093 117.797 115.700 0.007 0.000 2.402 253 S HA -0.067 4.401 4.470 -0.002 0.000 0.229 253 S C 1.829 176.455 174.600 0.044 0.000 1.021 253 S CA 1.079 59.297 58.200 0.030 0.000 0.974 253 S CB 0.127 63.347 63.200 0.034 0.000 0.800 253 S HN 0.555 nan 8.310 nan 0.000 0.484 254 M N 0.826 120.451 119.600 0.041 0.000 2.556 254 M HA 0.193 4.672 4.480 -0.002 0.000 0.245 254 M C 1.663 177.987 176.300 0.041 0.000 1.128 254 M CA 0.201 55.543 55.300 0.070 0.000 1.069 254 M CB -0.945 31.703 32.600 0.080 0.000 1.469 254 M HN 0.338 nan 8.290 nan 0.000 0.494 255 L N 2.009 123.231 121.223 -0.002 0.000 2.013 255 L HA -0.113 4.225 4.340 -0.002 0.000 0.212 255 L C -0.843 176.015 176.870 -0.020 0.000 1.073 255 L CA 2.527 57.347 54.840 -0.034 0.000 0.753 255 L CB -1.854 40.164 42.059 -0.068 0.000 0.890 255 L HN 0.089 nan 8.230 nan 0.000 0.432 256 P HA -0.169 nan 4.420 nan 0.000 0.215 256 P C 1.268 178.569 177.300 0.002 0.000 1.157 256 P CA 1.696 64.807 63.100 0.019 0.000 0.863 256 P CB -0.100 31.634 31.700 0.056 0.000 0.787 257 H N -0.454 118.599 119.070 -0.030 0.000 2.326 257 H HA -0.017 4.537 4.556 -0.002 0.000 0.301 257 H C 1.795 177.012 175.328 -0.186 0.000 1.081 257 H CA 1.459 57.486 56.048 -0.035 0.000 1.334 257 H CB -0.979 28.821 29.762 0.063 0.000 1.385 257 H HN -0.069 nan 8.280 nan 0.000 0.504 258 L N -0.334 120.746 121.223 -0.238 0.000 2.141 258 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 258 L C 2.793 179.448 176.870 -0.359 0.000 1.094 258 L CA 0.843 55.455 54.840 -0.379 0.000 0.763 258 L CB -0.671 41.244 42.059 -0.239 0.000 0.908 258 L HN 0.411 nan 8.230 nan 0.000 0.437 259 A N 0.066 122.744 122.820 -0.238 0.000 1.902 259 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 259 A C 1.905 179.303 177.584 -0.310 0.000 1.181 259 A CA 2.054 53.983 52.037 -0.180 0.000 0.623 259 A CB -0.471 18.475 19.000 -0.090 0.000 0.818 259 A HN 0.329 nan 8.150 nan 0.000 0.443 260 D N -0.667 119.453 120.400 -0.467 0.000 2.178 260 D HA -0.090 4.549 4.640 -0.002 0.000 0.202 260 D C 1.827 177.339 176.300 -1.313 0.000 0.974 260 D CA 1.081 54.626 54.000 -0.759 0.000 0.841 260 D CB -0.289 40.068 40.800 -0.738 0.000 0.953 260 D HN 0.375 nan 8.370 nan 0.000 0.478 261 L N 0.445 120.918 121.223 -1.249 0.000 2.005 261 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 261 L C 2.116 178.658 176.870 -0.547 0.000 1.072 261 L CA 1.440 55.622 54.840 -1.096 0.000 0.744 261 L CB -0.677 40.867 42.059 -0.858 0.000 0.895 261 L HN -0.124 nan 8.230 nan 0.000 0.433 262 V N -0.768 118.900 119.914 -0.410 0.000 2.295 262 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 262 V C 2.791 178.796 176.094 -0.149 0.000 1.049 262 V CA 1.899 64.073 62.300 -0.210 0.000 1.024 262 V CB -0.900 30.849 31.823 -0.123 0.000 0.648 262 V HN 0.635 nan 8.190 nan 0.000 0.447 263 S N -1.275 114.309 115.700 -0.193 0.000 2.359 263 S HA -0.268 4.201 4.470 -0.002 0.000 0.224 263 S C 1.995 176.528 174.600 -0.111 0.000 1.035 263 S CA 2.066 60.180 58.200 -0.142 0.000 1.018 263 S CB -0.452 62.653 63.200 -0.157 0.000 0.876 263 S HN 0.701 nan 8.310 nan 0.000 0.448 264 Y N 1.953 122.072 120.300 -0.301 0.000 2.181 264 Y HA -0.112 4.437 4.550 -0.002 0.000 0.288 264 Y C 2.478 178.331 175.900 -0.077 0.000 1.146 264 Y CA 1.976 59.981 58.100 -0.159 0.000 1.164 264 Y CB -0.684 37.684 38.460 -0.153 0.000 0.982 264 Y HN 0.267 nan 8.280 nan 0.000 0.515 265 S N 0.668 116.362 115.700 -0.010 0.000 2.382 265 S HA -0.176 4.292 4.470 -0.002 0.000 0.228 265 S C 1.985 176.522 174.600 -0.105 0.000 1.027 265 S CA 1.646 59.817 58.200 -0.048 0.000 0.991 265 S CB -0.494 62.707 63.200 0.002 0.000 0.823 265 S HN 0.516 nan 8.310 nan 0.000 0.469 266 I N 1.725 122.227 120.570 -0.115 0.000 2.226 266 I HA -0.251 3.917 4.170 -0.002 0.000 0.245 266 I C 2.650 178.690 176.117 -0.128 0.000 1.100 266 I CA 1.221 62.443 61.300 -0.131 0.000 1.374 266 I CB -0.454 37.443 38.000 -0.172 0.000 1.057 266 I HN 0.337 nan 8.210 nan 0.000 0.413 267 Q N 0.539 120.249 119.800 -0.149 0.000 2.124 267 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 267 Q C 2.145 178.054 176.000 -0.151 0.000 0.977 267 Q CA 1.127 56.842 55.803 -0.146 0.000 0.850 267 Q CB -0.042 28.596 28.738 -0.168 0.000 0.901 267 Q HN 0.371 nan 8.270 nan 0.000 0.429 268 K N 0.103 120.380 120.400 -0.205 0.000 2.116 268 K HA -0.026 4.293 4.320 -0.002 0.000 0.203 268 K C 2.079 178.668 176.600 -0.019 0.000 1.052 268 K CA 0.661 56.863 56.287 -0.140 0.000 0.952 268 K CB -0.347 32.038 32.500 -0.193 0.000 0.729 268 K HN 0.071 nan 8.250 nan 0.000 0.446 269 V N 1.743 121.638 119.914 -0.032 0.000 2.515 269 V HA -0.167 3.952 4.120 -0.002 0.000 0.250 269 V C 2.267 178.366 176.094 0.009 0.000 1.058 269 V CA 1.234 63.539 62.300 0.009 0.000 1.064 269 V CB -0.399 31.401 31.823 -0.038 0.000 0.675 269 V HN 0.167 nan 8.190 nan 0.000 0.461 270 I N 0.656 121.202 120.570 -0.040 0.000 2.252 270 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 270 I C 2.583 178.676 176.117 -0.041 0.000 1.102 270 I CA 1.574 62.840 61.300 -0.056 0.000 1.385 270 I CB -0.820 37.153 38.000 -0.044 0.000 1.064 270 I HN 0.394 nan 8.210 nan 0.000 0.414 271 G N 0.647 109.444 108.800 -0.005 0.000 2.418 271 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 271 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 271 G C 1.597 176.519 174.900 0.037 0.000 1.158 271 G CA 0.508 45.617 45.100 0.014 0.000 0.771 271 G HN 0.322 nan 8.290 nan 0.000 0.545 272 F N 2.431 122.337 119.950 -0.074 0.000 2.075 272 F HA 0.089 4.614 4.527 -0.002 0.000 0.297 272 F C 2.821 178.525 175.800 -0.161 0.000 1.113 272 F CA 1.375 59.333 58.000 -0.070 0.000 1.218 272 F CB -0.489 38.492 39.000 -0.032 0.000 0.984 272 F HN 0.229 nan 8.300 nan 0.000 0.472 273 A N 0.543 123.222 122.820 -0.235 0.000 1.892 273 A HA -0.289 4.029 4.320 -0.002 0.000 0.218 273 A C 2.200 179.380 177.584 -0.673 0.000 1.188 273 A CA 2.235 53.867 52.037 -0.674 0.000 0.631 273 A CB -0.900 17.572 19.000 -0.880 0.000 0.822 273 A HN 0.516 nan 8.150 nan 0.000 0.447 274 K N -1.217 119.003 120.400 -0.300 0.000 2.360 274 K HA 0.012 4.331 4.320 -0.002 0.000 0.201 274 K C 1.381 177.948 176.600 -0.055 0.000 1.046 274 K CA 1.280 57.558 56.287 -0.016 0.000 0.945 274 K CB -0.172 32.344 32.500 0.028 0.000 0.750 274 K HN 0.542 nan 8.250 nan 0.000 0.464 275 M N 0.415 119.893 119.600 -0.203 0.000 2.333 275 M HA 0.172 4.651 4.480 -0.002 0.000 0.257 275 M C -0.099 176.033 176.300 -0.280 0.000 1.078 275 M CA -0.054 55.126 55.300 -0.199 0.000 1.005 275 M CB 0.633 33.124 32.600 -0.182 0.000 1.444 275 M HN -0.035 nan 8.290 nan 0.000 0.496 276 I N 4.081 124.438 120.570 -0.354 0.000 2.452 276 I HA 0.098 4.267 4.170 -0.002 0.000 0.287 276 I C -1.722 174.338 176.117 -0.094 0.000 1.079 276 I CA -1.743 59.375 61.300 -0.304 0.000 1.387 276 I CB 0.447 38.265 38.000 -0.304 0.000 1.404 276 I HN -0.106 nan 8.210 nan 0.000 0.522 277 P HA 0.010 nan 4.420 nan 0.000 0.260 277 P C 0.701 178.007 177.300 0.011 0.000 1.207 277 P CA 0.748 63.833 63.100 -0.025 0.000 0.780 277 P CB 0.744 32.426 31.700 -0.029 0.000 0.789 278 G N 3.903 112.720 108.800 0.028 0.000 2.491 278 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.203 278 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.203 278 G C 0.680 175.607 174.900 0.045 0.000 1.052 278 G CA 0.111 45.228 45.100 0.028 0.000 0.675 278 G HN 0.424 nan 8.290 nan 0.000 0.504 279 F N 2.929 122.845 119.950 -0.057 0.000 2.087 279 F HA -0.004 4.522 4.527 -0.002 0.000 0.299 279 F C 3.077 178.850 175.800 -0.046 0.000 1.100 279 F CA 4.068 62.036 58.000 -0.053 0.000 1.226 279 F CB -0.396 38.562 39.000 -0.071 0.000 0.983 279 F HN 0.442 nan 8.300 nan 0.000 0.479 280 R N 0.345 120.888 120.500 0.071 0.000 2.200 280 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 280 R C 1.571 177.804 176.300 -0.111 0.000 1.127 280 R CA 1.976 58.065 56.100 -0.019 0.000 0.989 280 R CB -1.822 28.502 30.300 0.040 0.000 0.869 280 R HN 0.473 nan 8.270 nan 0.000 0.459 281 D N -0.291 120.046 120.400 -0.105 0.000 2.328 281 D HA 0.167 4.806 4.640 -0.002 0.000 0.226 281 D C 0.282 176.498 176.300 -0.141 0.000 1.066 281 D CA 0.063 54.003 54.000 -0.100 0.000 0.861 281 D CB 0.020 40.783 40.800 -0.062 0.000 0.912 281 D HN 0.416 nan 8.370 nan 0.000 0.521 282 L N 0.459 121.540 121.223 -0.237 0.000 2.469 282 L HA 0.213 4.552 4.340 -0.002 0.000 0.253 282 L C 1.051 177.791 176.870 -0.216 0.000 1.143 282 L CA -0.619 54.075 54.840 -0.244 0.000 0.804 282 L CB 0.597 42.435 42.059 -0.368 0.000 1.214 282 L HN -0.077 nan 8.230 nan 0.000 0.476 283 T N -1.900 112.553 114.554 -0.169 0.000 2.884 283 T HA 0.282 4.631 4.350 -0.002 0.000 0.298 283 T C 1.086 175.699 174.700 -0.145 0.000 0.998 283 T CA -0.205 61.819 62.100 -0.127 0.000 1.124 283 T CB 1.503 70.318 68.868 -0.087 0.000 0.931 283 T HN 0.668 nan 8.240 nan 0.000 0.531 284 A N 2.594 125.345 122.820 -0.115 0.000 1.940 284 A HA -0.233 4.086 4.320 -0.002 0.000 0.221 284 A C 2.155 179.692 177.584 -0.078 0.000 1.190 284 A CA 2.200 54.180 52.037 -0.096 0.000 0.647 284 A CB -0.981 17.985 19.000 -0.057 0.000 0.821 284 A HN 0.901 nan 8.150 nan 0.000 0.457 285 E N 0.147 120.308 120.200 -0.064 0.000 2.077 285 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 285 E C 1.636 178.209 176.600 -0.045 0.000 0.989 285 E CA 1.409 57.783 56.400 -0.043 0.000 0.800 285 E CB -0.242 29.438 29.700 -0.033 0.000 0.746 285 E HN 0.613 nan 8.360 nan 0.000 0.452 286 D N -0.010 120.346 120.400 -0.074 0.000 2.183 286 D HA -0.083 4.556 4.640 -0.002 0.000 0.203 286 D C 1.833 178.086 176.300 -0.079 0.000 0.969 286 D CA 0.622 54.581 54.000 -0.068 0.000 0.842 286 D CB -0.025 40.722 40.800 -0.088 0.000 0.957 286 D HN 0.279 nan 8.370 nan 0.000 0.484 287 Q N 0.286 119.981 119.800 -0.175 0.000 2.020 287 Q HA -0.088 4.250 4.340 -0.002 0.000 0.202 287 Q C 2.476 178.539 176.000 0.106 0.000 0.982 287 Q CA 0.853 56.558 55.803 -0.164 0.000 0.838 287 Q CB 0.061 28.595 28.738 -0.340 0.000 0.899 287 Q HN 0.319 nan 8.270 nan 0.000 0.423 288 I N 0.727 121.315 120.570 0.030 0.000 2.127 288 I HA -0.316 3.852 4.170 -0.002 0.000 0.241 288 I C 2.511 178.644 176.117 0.026 0.000 1.075 288 I CA 1.055 62.373 61.300 0.029 0.000 1.334 288 I CB -0.577 37.422 38.000 -0.002 0.000 1.040 288 I HN 0.192 nan 8.210 nan 0.000 0.405 289 A N 1.042 123.872 122.820 0.017 0.000 1.892 289 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 289 A C 2.313 179.920 177.584 0.037 0.000 1.188 289 A CA 1.754 53.802 52.037 0.019 0.000 0.631 289 A CB -0.984 18.025 19.000 0.016 0.000 0.822 289 A HN 0.411 nan 8.150 nan 0.000 0.447 290 L N -1.027 120.239 121.223 0.073 0.000 2.027 290 L HA -0.148 4.191 4.340 -0.002 0.000 0.206 290 L C 2.550 179.468 176.870 0.081 0.000 1.074 290 L CA 0.589 55.491 54.840 0.103 0.000 0.745 290 L CB -0.522 41.658 42.059 0.201 0.000 0.898 290 L HN 0.290 nan 8.230 nan 0.000 0.433 291 L N 0.305 121.587 121.223 0.097 0.000 1.989 291 L HA -0.233 4.106 4.340 -0.002 0.000 0.211 291 L C 2.604 179.444 176.870 -0.050 0.000 1.071 291 L CA 1.881 56.732 54.840 0.018 0.000 0.749 291 L CB -1.122 40.952 42.059 0.024 0.000 0.890 291 L HN 0.281 nan 8.230 nan 0.000 0.431 292 K N -0.215 120.153 120.400 -0.054 0.000 2.020 292 K HA -0.197 4.121 4.320 -0.002 0.000 0.212 292 K C 2.086 178.657 176.600 -0.049 0.000 1.050 292 K CA 2.071 58.300 56.287 -0.096 0.000 0.929 292 K CB -0.284 32.180 32.500 -0.059 0.000 0.714 292 K HN 0.456 nan 8.250 nan 0.000 0.443 293 S N 0.631 116.328 115.700 -0.004 0.000 2.387 293 S HA -0.101 4.367 4.470 -0.002 0.000 0.226 293 S C 2.123 176.733 174.600 0.017 0.000 1.026 293 S CA 1.341 59.553 58.200 0.019 0.000 0.972 293 S CB -0.185 63.028 63.200 0.022 0.000 0.814 293 S HN 0.341 nan 8.310 nan 0.000 0.477 294 S N 1.673 117.375 115.700 0.002 0.000 2.503 294 S HA 0.463 4.932 4.470 -0.002 0.000 0.217 294 S C 2.000 176.585 174.600 -0.025 0.000 0.999 294 S CA 0.385 58.580 58.200 -0.008 0.000 0.914 294 S CB -0.491 62.707 63.200 -0.004 0.000 0.782 294 S HN 0.668 nan 8.310 nan 0.000 0.520 295 A N 3.554 126.347 122.820 -0.045 0.000 1.883 295 A HA -0.198 4.121 4.320 -0.002 0.000 0.222 295 A C 2.138 179.707 177.584 -0.025 0.000 1.339 295 A CA 2.078 54.070 52.037 -0.075 0.000 0.692 295 A CB -1.328 17.546 19.000 -0.210 0.000 0.845 295 A HN 0.520 nan 8.150 nan 0.000 0.467 296 I N 0.253 120.858 120.570 0.058 0.000 2.315 296 I HA -0.228 3.941 4.170 -0.002 0.000 0.251 296 I C 2.263 178.303 176.117 -0.129 0.000 1.125 296 I CA 2.113 63.383 61.300 -0.050 0.000 1.392 296 I CB -1.161 36.740 38.000 -0.165 0.000 1.065 296 I HN 0.531 nan 8.210 nan 0.000 0.424 297 E N 0.000 120.144 120.200 -0.094 0.000 2.072 297 E HA -0.172 4.176 4.350 -0.002 0.000 0.190 297 E C 2.159 178.708 176.600 -0.085 0.000 0.982 297 E CA 0.844 57.175 56.400 -0.116 0.000 0.803 297 E CB 0.083 29.727 29.700 -0.093 0.000 0.755 297 E HN 0.319 nan 8.360 nan 0.000 0.453 298 I N 1.263 121.793 120.570 -0.066 0.000 2.286 298 I HA -0.243 3.925 4.170 -0.002 0.000 0.248 298 I C 2.328 178.420 176.117 -0.041 0.000 1.115 298 I CA 1.352 62.612 61.300 -0.067 0.000 1.392 298 I CB -0.920 37.041 38.000 -0.065 0.000 1.065 298 I HN 0.168 nan 8.210 nan 0.000 0.418 299 I N 0.037 120.582 120.570 -0.041 0.000 2.394 299 I HA -0.276 3.892 4.170 -0.002 0.000 0.251 299 I C 2.579 178.700 176.117 0.006 0.000 1.136 299 I CA 1.223 62.511 61.300 -0.019 0.000 1.425 299 I CB -0.202 37.756 38.000 -0.070 0.000 1.079 299 I HN 0.163 nan 8.210 nan 0.000 0.425 300 M N -0.056 119.526 119.600 -0.030 0.000 2.200 300 M HA -0.147 4.331 4.480 -0.002 0.000 0.265 300 M C 2.330 178.744 176.300 0.191 0.000 1.066 300 M CA 1.647 56.965 55.300 0.031 0.000 1.127 300 M CB -0.243 32.289 32.600 -0.113 0.000 1.379 300 M HN 0.219 nan 8.290 nan 0.000 0.420 301 L N 0.322 121.627 121.223 0.137 0.000 2.005 301 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 301 L C 2.714 179.718 176.870 0.222 0.000 1.072 301 L CA 1.548 56.492 54.840 0.172 0.000 0.744 301 L CB -0.488 41.567 42.059 -0.007 0.000 0.895 301 L HN 0.336 nan 8.230 nan 0.000 0.433 302 R N -0.324 120.283 120.500 0.178 0.000 2.189 302 R HA -0.097 4.241 4.340 -0.002 0.000 0.223 302 R C 2.211 178.798 176.300 0.477 0.000 1.092 302 R CA 1.283 57.587 56.100 0.341 0.000 0.989 302 R CB -0.884 29.623 30.300 0.344 0.000 0.876 302 R HN 0.358 nan 8.270 nan 0.000 0.457 303 S N 1.023 116.974 115.700 0.418 0.000 2.423 303 S HA -0.205 4.264 4.470 -0.002 0.000 0.231 303 S C 1.854 176.841 174.600 0.645 0.000 1.014 303 S CA 1.020 59.531 58.200 0.518 0.000 0.965 303 S CB -0.619 62.800 63.200 0.365 0.000 0.785 303 S HN 0.488 nan 8.310 nan 0.000 0.495 304 N N 1.582 120.574 118.700 0.487 0.000 2.137 304 N HA -0.263 4.475 4.740 -0.002 0.000 0.190 304 N C 1.894 177.597 175.510 0.321 0.000 1.017 304 N CA 1.740 55.011 53.050 0.368 0.000 0.859 304 N CB -0.380 38.259 38.487 0.252 0.000 1.002 304 N HN 0.622 nan 8.380 nan 0.000 0.428 305 Q N 0.216 120.174 119.800 0.265 0.000 2.197 305 Q HA -0.114 4.224 4.340 -0.002 0.000 0.207 305 Q C 1.855 178.067 176.000 0.353 0.000 0.984 305 Q CA 2.132 58.039 55.803 0.173 0.000 0.869 305 Q CB -0.022 28.727 28.738 0.018 0.000 0.906 305 Q HN 0.527 nan 8.270 nan 0.000 0.426 306 S N -1.621 114.383 115.700 0.507 0.000 2.511 306 S HA 0.104 4.572 4.470 -0.002 0.000 0.214 306 S C 0.297 175.098 174.600 0.335 0.000 0.997 306 S CA -0.678 57.789 58.200 0.446 0.000 0.908 306 S CB -0.042 63.395 63.200 0.393 0.000 0.803 306 S HN 0.281 nan 8.310 nan 0.000 0.504 307 F N 3.581 123.626 119.950 0.157 0.000 2.518 307 F HA 0.499 5.025 4.527 -0.002 0.000 0.359 307 F C 0.398 176.145 175.800 -0.090 0.000 1.118 307 F CA -0.265 57.644 58.000 -0.152 0.000 1.287 307 F CB 1.003 39.840 39.000 -0.271 0.000 1.132 307 F HN 0.133 nan 8.300 nan 0.000 0.587 308 S N 6.679 121.831 115.700 -0.914 0.000 2.596 308 S HA 0.371 4.839 4.470 -0.002 0.000 0.318 308 S C 0.815 174.945 174.600 -0.783 0.000 1.097 308 S CA -0.851 56.993 58.200 -0.593 0.000 1.080 308 S CB 0.572 63.552 63.200 -0.368 0.000 0.991 308 S HN 0.808 nan 8.310 nan 0.000 0.471 309 L N 3.609 124.595 121.223 -0.394 0.000 2.191 309 L HA -0.086 4.252 4.340 -0.002 0.000 0.212 309 L C 2.152 178.899 176.870 -0.204 0.000 1.103 309 L CA 1.065 55.770 54.840 -0.226 0.000 0.769 309 L CB -0.363 41.666 42.059 -0.051 0.000 0.908 309 L HN 0.600 nan 8.230 nan 0.000 0.438 310 E N 1.004 121.089 120.200 -0.192 0.000 2.007 310 E HA -0.263 4.086 4.350 -0.002 0.000 0.203 310 E C 1.330 177.840 176.600 -0.150 0.000 1.020 310 E CA 2.015 58.332 56.400 -0.138 0.000 0.845 310 E CB -0.378 29.250 29.700 -0.119 0.000 0.779 310 E HN 0.710 nan 8.360 nan 0.000 0.466 311 D N -0.919 119.362 120.400 -0.199 0.000 2.342 311 D HA 0.072 4.711 4.640 -0.002 0.000 0.221 311 D C -0.244 175.922 176.300 -0.224 0.000 1.101 311 D CA -0.108 53.791 54.000 -0.169 0.000 0.837 311 D CB 0.136 40.854 40.800 -0.135 0.000 0.938 311 D HN -0.103 nan 8.370 nan 0.000 0.508 312 M N 0.704 120.086 119.600 -0.363 0.000 2.212 312 M HA -0.207 4.271 4.480 -0.002 0.000 0.193 312 M C -0.498 175.542 176.300 -0.433 0.000 0.493 312 M CA 0.850 55.907 55.300 -0.405 0.000 0.427 312 M CB -2.772 29.795 32.600 -0.054 0.000 1.120 312 M HN 0.550 nan 8.290 nan 0.000 0.929 313 S N -1.832 113.413 115.700 -0.759 0.000 2.656 313 S HA 0.750 5.219 4.470 -0.002 0.000 0.273 313 S C -1.147 173.231 174.600 -0.370 0.000 1.168 313 S CA -0.979 57.001 58.200 -0.367 0.000 0.817 313 S CB 2.018 65.184 63.200 -0.058 0.000 1.146 313 S HN 0.449 nan 8.310 nan 0.000 0.475 314 W N 2.005 123.410 121.300 0.176 0.000 2.342 314 W HA 0.477 5.136 4.660 -0.002 0.000 0.310 314 W C -0.491 176.024 176.519 -0.007 0.000 1.128 314 W CA -0.652 56.810 57.345 0.196 0.000 1.322 314 W CB 1.230 30.923 29.460 0.389 0.000 1.251 314 W HN 0.625 nan 8.180 nan 0.000 0.439 315 S N 2.766 118.516 115.700 0.084 0.000 2.474 315 S HA 0.217 4.686 4.470 -0.002 0.000 0.320 315 S C 0.240 174.767 174.600 -0.123 0.000 1.067 315 S CA -0.552 57.620 58.200 -0.046 0.000 1.127 315 S CB 0.489 63.660 63.200 -0.048 0.000 0.971 315 S HN 0.474 nan 8.310 nan 0.000 0.472 316 C N 2.320 121.475 119.300 -0.242 0.000 2.760 316 C HA 0.689 5.147 4.460 -0.002 0.000 0.293 316 C C 1.619 176.579 174.990 -0.049 0.000 1.383 316 C CA -0.184 58.512 59.018 -0.537 0.000 1.771 316 C CB -1.416 25.827 27.740 -0.829 0.000 2.353 316 C HN 1.050 nan 8.230 nan 0.000 0.578 317 G N -0.215 108.607 108.800 0.036 0.000 2.060 317 G HA2 0.490 4.448 3.960 -0.002 0.000 0.060 317 G HA3 0.490 4.448 3.960 -0.002 0.000 0.060 317 G C -0.078 174.803 174.900 -0.031 0.000 0.724 317 G CA 0.446 45.594 45.100 0.081 0.000 1.129 317 G HN 1.505 nan 8.290 nan 0.000 0.374 318 G N -0.284 108.449 108.800 -0.112 0.000 2.697 318 G HA2 0.414 4.373 3.960 -0.002 0.000 0.686 318 G HA3 0.414 4.373 3.960 -0.002 0.000 0.686 318 G C -1.018 173.790 174.900 -0.154 0.000 1.179 318 G CA 0.526 45.541 45.100 -0.141 0.000 0.765 318 G HN 1.120 nan 8.290 nan 0.000 0.649 319 P HA 0.103 nan 4.420 nan 0.000 0.237 319 P C 0.716 177.920 177.300 -0.160 0.000 1.178 319 P CA 0.999 64.025 63.100 -0.123 0.000 0.766 319 P CB 0.264 31.911 31.700 -0.088 0.000 0.876 320 D N -0.201 120.034 120.400 -0.274 0.000 2.117 320 D HA -0.072 4.567 4.640 -0.002 0.000 0.198 320 D C 0.569 176.705 176.300 -0.273 0.000 0.982 320 D CA 1.069 54.835 54.000 -0.390 0.000 0.828 320 D CB -0.320 40.040 40.800 -0.734 0.000 0.967 320 D HN 0.185 nan 8.370 nan 0.000 0.464 321 F N 0.395 120.258 119.950 -0.146 0.000 2.850 321 F HA 0.300 4.826 4.527 -0.003 0.000 0.306 321 F C 0.508 175.850 175.800 -0.763 0.000 1.162 321 F CA -0.704 57.118 58.000 -0.295 0.000 1.327 321 F CB -0.280 38.727 39.000 0.012 0.000 0.953 321 F HN -0.293 nan 8.300 nan 0.000 0.507 322 K N 1.003 121.139 120.400 -0.441 0.000 2.265 322 K HA 0.372 4.690 4.320 -0.002 0.000 0.267 322 K C -1.530 174.891 176.600 -0.299 0.000 0.994 322 K CA -0.325 55.755 56.287 -0.345 0.000 0.860 322 K CB 0.626 33.045 32.500 -0.135 0.000 1.099 322 K HN 0.145 nan 8.250 nan 0.000 0.448 323 Y N 3.512 123.994 120.300 0.304 0.000 2.369 323 Y HA 0.293 4.842 4.550 -0.002 0.000 0.337 323 Y C 0.153 176.298 175.900 0.409 0.000 0.961 323 Y CA -1.155 57.156 58.100 0.353 0.000 1.186 323 Y CB 0.957 39.645 38.460 0.381 0.000 1.139 323 Y HN 0.470 nan 8.280 nan 0.000 0.494 324 C N 3.184 122.725 119.300 0.401 0.000 2.328 324 C HA 0.318 4.777 4.460 -0.002 0.000 0.378 324 C C 2.200 177.392 174.990 0.337 0.000 1.249 324 C CA -0.598 58.597 59.018 0.296 0.000 2.204 324 C CB 0.760 28.602 27.740 0.170 0.000 2.218 324 C HN 0.950 nan 8.230 nan 0.000 0.564 325 I N 1.196 121.926 120.570 0.265 0.000 2.208 325 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 325 I C 2.334 178.562 176.117 0.185 0.000 1.097 325 I CA 1.879 63.325 61.300 0.243 0.000 1.363 325 I CB -0.547 37.558 38.000 0.174 0.000 1.051 325 I HN 0.799 nan 8.210 nan 0.000 0.413 326 N N 1.235 120.025 118.700 0.149 0.000 2.061 326 N HA -0.249 4.490 4.740 -0.002 0.000 0.193 326 N C 1.481 177.066 175.510 0.124 0.000 1.030 326 N CA 1.960 55.080 53.050 0.116 0.000 0.856 326 N CB -0.094 38.450 38.487 0.094 0.000 1.023 326 N HN 0.263 nan 8.380 nan 0.000 0.424 327 D N -0.363 120.134 120.400 0.162 0.000 2.104 327 D HA -0.131 4.507 4.640 -0.002 0.000 0.194 327 D C 1.948 178.328 176.300 0.133 0.000 0.994 327 D CA 1.308 55.408 54.000 0.167 0.000 0.830 327 D CB -0.415 40.541 40.800 0.259 0.000 0.959 327 D HN 0.183 nan 8.370 nan 0.000 0.452 328 V N 1.376 121.379 119.914 0.149 0.000 2.720 328 V HA -0.184 3.935 4.120 -0.002 0.000 0.256 328 V C 2.436 178.595 176.094 0.109 0.000 1.082 328 V CA 1.615 63.979 62.300 0.107 0.000 1.101 328 V CB -0.815 31.077 31.823 0.115 0.000 0.693 328 V HN 0.201 nan 8.190 nan 0.000 0.479 329 T N -0.464 114.150 114.554 0.101 0.000 2.904 329 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 329 T C 1.644 176.359 174.700 0.024 0.000 1.059 329 T CA 0.905 63.046 62.100 0.068 0.000 1.137 329 T CB -0.175 68.733 68.868 0.065 0.000 0.879 329 T HN 0.493 nan 8.240 nan 0.000 0.467 330 K N 1.117 121.538 120.400 0.034 0.000 2.551 330 K HA 0.277 4.596 4.320 -0.002 0.000 0.192 330 K C 1.487 178.074 176.600 -0.021 0.000 1.027 330 K CA 0.184 56.477 56.287 0.011 0.000 1.059 330 K CB 0.181 32.704 32.500 0.037 0.000 0.831 330 K HN 0.229 nan 8.250 nan 0.000 0.508 331 A N 0.201 123.005 122.820 -0.027 0.000 2.470 331 A HA 0.357 4.675 4.320 -0.002 0.000 0.251 331 A C 1.063 178.545 177.584 -0.169 0.000 1.245 331 A CA 0.326 52.324 52.037 -0.066 0.000 0.932 331 A CB 0.316 19.310 19.000 -0.009 0.000 1.037 331 A HN 0.290 nan 8.150 nan 0.000 0.522 332 G N -0.560 108.126 108.800 -0.190 0.000 2.131 332 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.201 332 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.201 332 G C -0.168 174.492 174.900 -0.401 0.000 1.000 332 G CA 0.110 45.019 45.100 -0.319 0.000 0.680 332 G HN 0.606 nan 8.290 nan 0.000 0.514 333 H N 0.076 119.103 119.070 -0.071 0.000 2.670 333 H HA 0.745 5.300 4.556 -0.002 0.000 0.361 333 H C 0.632 175.948 175.328 -0.020 0.000 1.169 333 H CA 0.542 56.562 56.048 -0.047 0.000 1.198 333 H CB 2.006 31.753 29.762 -0.025 0.000 1.700 333 H HN 0.456 nan 8.280 nan 0.000 0.542 334 T N -1.487 113.149 114.554 0.136 0.000 2.938 334 T HA 0.329 4.678 4.350 -0.002 0.000 0.285 334 T C 1.511 176.260 174.700 0.081 0.000 1.028 334 T CA -0.915 61.231 62.100 0.078 0.000 1.005 334 T CB 0.688 69.582 68.868 0.043 0.000 1.157 334 T HN 0.422 nan 8.240 nan 0.000 0.550 335 L N -0.011 121.249 121.223 0.062 0.000 2.362 335 L HA 0.034 4.373 4.340 -0.002 0.000 0.219 335 L C 2.697 179.597 176.870 0.049 0.000 1.134 335 L CA 1.220 56.096 54.840 0.060 0.000 0.807 335 L CB -0.570 41.520 42.059 0.051 0.000 0.927 335 L HN 0.831 nan 8.230 nan 0.000 0.447 336 E N 0.494 120.720 120.200 0.043 0.000 2.265 336 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 336 E C 1.830 178.448 176.600 0.030 0.000 0.996 336 E CA 0.940 57.360 56.400 0.032 0.000 0.832 336 E CB 0.181 29.896 29.700 0.027 0.000 0.756 336 E HN 0.355 nan 8.360 nan 0.000 0.491 337 L N -0.962 120.284 121.223 0.039 0.000 2.435 337 L HA 0.219 4.558 4.340 -0.002 0.000 0.195 337 L C 1.754 178.640 176.870 0.026 0.000 1.072 337 L CA 0.776 55.627 54.840 0.017 0.000 0.833 337 L CB -0.333 41.727 42.059 0.003 0.000 1.081 337 L HN 0.147 nan 8.230 nan 0.000 0.485 338 L N 0.168 121.425 121.223 0.057 0.000 2.127 338 L HA -0.166 4.173 4.340 -0.002 0.000 0.211 338 L C 2.603 179.528 176.870 0.092 0.000 1.089 338 L CA 1.342 56.243 54.840 0.101 0.000 0.757 338 L CB -0.820 41.317 42.059 0.130 0.000 0.899 338 L HN 0.437 nan 8.230 nan 0.000 0.434 339 E N 1.047 121.287 120.200 0.067 0.000 2.012 339 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 339 E C -0.286 176.345 176.600 0.051 0.000 1.007 339 E CA 1.810 58.243 56.400 0.056 0.000 0.816 339 E CB -1.175 28.552 29.700 0.045 0.000 0.762 339 E HN 0.274 nan 8.360 nan 0.000 0.451 340 P HA -0.073 nan 4.420 nan 0.000 0.220 340 P C 1.842 179.180 177.300 0.063 0.000 1.148 340 P CA 0.784 63.911 63.100 0.045 0.000 0.803 340 P CB -0.091 31.622 31.700 0.022 0.000 0.782 341 L N -0.633 120.622 121.223 0.054 0.000 1.955 341 L HA -0.182 4.157 4.340 -0.002 0.000 0.213 341 L C 2.173 179.080 176.870 0.062 0.000 1.072 341 L CA 1.831 56.720 54.840 0.081 0.000 0.755 341 L CB -0.877 41.262 42.059 0.132 0.000 0.888 341 L HN -0.146 nan 8.230 nan 0.000 0.432 342 V N 0.149 120.066 119.914 0.004 0.000 2.392 342 V HA -0.362 3.757 4.120 -0.002 0.000 0.249 342 V C 2.516 178.533 176.094 -0.128 0.000 1.059 342 V CA 2.210 64.412 62.300 -0.164 0.000 1.051 342 V CB -0.685 31.135 31.823 -0.004 0.000 0.658 342 V HN 0.493 nan 8.190 nan 0.000 0.455 343 K N -0.301 120.096 120.400 -0.006 0.000 2.032 343 K HA -0.256 4.063 4.320 -0.002 0.000 0.209 343 K C 2.141 178.746 176.600 0.007 0.000 1.048 343 K CA 2.173 58.467 56.287 0.013 0.000 0.927 343 K CB -0.363 32.163 32.500 0.043 0.000 0.712 343 K HN 0.416 nan 8.250 nan 0.000 0.441 344 F N 1.810 121.696 119.950 -0.106 0.000 2.102 344 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 344 F C 2.317 178.019 175.800 -0.163 0.000 1.105 344 F CA 1.396 59.334 58.000 -0.102 0.000 1.239 344 F CB -0.137 38.817 39.000 -0.076 0.000 0.991 344 F HN 0.109 nan 8.300 nan 0.000 0.474 345 Q N 0.377 120.070 119.800 -0.178 0.000 2.096 345 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 345 Q C 2.568 178.301 176.000 -0.445 0.000 0.982 345 Q CA 1.788 57.273 55.803 -0.530 0.000 0.850 345 Q CB -1.134 26.760 28.738 -1.405 0.000 0.901 345 Q HN 0.417 nan 8.270 nan 0.000 0.422 346 V N 0.524 120.261 119.914 -0.294 0.000 2.237 346 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 346 V C 2.381 178.425 176.094 -0.083 0.000 1.046 346 V CA 2.105 64.387 62.300 -0.031 0.000 1.007 346 V CB -1.366 30.478 31.823 0.034 0.000 0.638 346 V HN 0.476 nan 8.190 nan 0.000 0.445 347 G N -0.240 108.478 108.800 -0.137 0.000 2.469 347 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.219 347 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.219 347 G C 1.593 176.372 174.900 -0.202 0.000 1.150 347 G CA 1.352 46.364 45.100 -0.147 0.000 0.763 347 G HN 0.437 nan 8.290 nan 0.000 0.561 348 L N 0.476 121.488 121.223 -0.350 0.000 2.056 348 L HA 0.158 4.497 4.340 -0.002 0.000 0.207 348 L C 2.586 179.370 176.870 -0.142 0.000 1.078 348 L CA 2.270 56.905 54.840 -0.341 0.000 0.749 348 L CB -0.540 41.175 42.059 -0.573 0.000 0.901 348 L HN 0.159 nan 8.230 nan 0.000 0.433 349 K N 0.152 120.502 120.400 -0.084 0.000 2.057 349 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 349 K C 2.042 178.648 176.600 0.010 0.000 1.049 349 K CA 1.609 57.903 56.287 0.012 0.000 0.931 349 K CB -0.155 32.406 32.500 0.101 0.000 0.714 349 K HN 0.294 nan 8.250 nan 0.000 0.440 350 K N 0.165 120.560 120.400 -0.007 0.000 2.281 350 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 350 K C 1.671 178.277 176.600 0.009 0.000 1.046 350 K CA 1.065 57.353 56.287 0.002 0.000 0.938 350 K CB -0.138 32.357 32.500 -0.009 0.000 0.737 350 K HN 0.194 nan 8.250 nan 0.000 0.458 351 L N 0.864 122.083 121.223 -0.007 0.000 2.465 351 L HA -0.054 4.285 4.340 -0.002 0.000 0.224 351 L C 0.191 177.101 176.870 0.066 0.000 1.145 351 L CA 0.408 55.255 54.840 0.011 0.000 0.834 351 L CB -0.395 41.645 42.059 -0.030 0.000 0.944 351 L HN 0.151 nan 8.230 nan 0.000 0.451 352 K N 1.402 121.844 120.400 0.070 0.000 3.490 352 K HA -0.187 4.131 4.320 -0.002 0.000 0.273 352 K C -0.263 176.454 176.600 0.194 0.000 0.916 352 K CA 0.225 56.581 56.287 0.116 0.000 0.718 352 K CB -1.577 30.997 32.500 0.124 0.000 1.477 352 K HN 0.331 nan 8.250 nan 0.000 0.452 353 L N 1.177 122.484 121.223 0.141 0.000 2.461 353 L HA 0.079 4.417 4.340 -0.002 0.000 0.272 353 L C 1.317 178.362 176.870 0.291 0.000 1.197 353 L CA -0.074 54.866 54.840 0.167 0.000 0.836 353 L CB 0.219 42.337 42.059 0.099 0.000 1.105 353 L HN 0.270 nan 8.230 nan 0.000 0.477 354 H N 1.324 120.519 119.070 0.207 0.000 2.615 354 H HA -0.032 4.523 4.556 -0.002 0.000 0.363 354 H C 0.675 176.047 175.328 0.073 0.000 1.148 354 H CA -0.388 55.770 56.048 0.182 0.000 1.401 354 H CB 1.450 31.400 29.762 0.313 0.000 1.461 354 H HN 0.682 nan 8.280 nan 0.000 0.588 355 E N 2.158 122.456 120.200 0.163 0.000 2.114 355 E HA -0.280 4.069 4.350 -0.002 0.000 0.199 355 E C 1.210 177.836 176.600 0.042 0.000 1.008 355 E CA 1.733 58.187 56.400 0.090 0.000 0.810 355 E CB 0.179 29.941 29.700 0.104 0.000 0.739 355 E HN 0.631 nan 8.360 nan 0.000 0.456 356 E N 0.481 120.670 120.200 -0.019 0.000 2.085 356 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 356 E C 1.903 178.341 176.600 -0.270 0.000 0.994 356 E CA 1.775 58.042 56.400 -0.221 0.000 0.801 356 E CB -0.052 29.328 29.700 -0.534 0.000 0.743 356 E HN 0.425 nan 8.360 nan 0.000 0.453 357 E N -0.837 119.234 120.200 -0.215 0.000 2.152 357 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 357 E C 1.873 178.435 176.600 -0.064 0.000 0.983 357 E CA 0.956 57.266 56.400 -0.150 0.000 0.818 357 E CB -0.127 29.513 29.700 -0.100 0.000 0.758 357 E HN 0.369 nan 8.360 nan 0.000 0.467 358 H N 0.603 119.603 119.070 -0.118 0.000 2.357 358 H HA -0.033 4.522 4.556 -0.002 0.000 0.301 358 H C 2.007 177.212 175.328 -0.204 0.000 1.082 358 H CA 1.253 57.214 56.048 -0.145 0.000 1.342 358 H CB -0.028 29.642 29.762 -0.154 0.000 1.389 358 H HN 0.003 nan 8.280 nan 0.000 0.511 359 V N 0.024 119.835 119.914 -0.171 0.000 2.548 359 V HA -0.117 4.002 4.120 -0.002 0.000 0.249 359 V C 2.238 178.296 176.094 -0.060 0.000 1.055 359 V CA 1.401 63.588 62.300 -0.187 0.000 1.065 359 V CB -0.393 31.402 31.823 -0.046 0.000 0.681 359 V HN 0.460 nan 8.190 nan 0.000 0.462 360 L N -1.037 120.139 121.223 -0.078 0.000 2.027 360 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 360 L C 2.414 179.254 176.870 -0.048 0.000 1.074 360 L CA 1.387 56.203 54.840 -0.041 0.000 0.745 360 L CB -0.594 41.431 42.059 -0.056 0.000 0.898 360 L HN 0.352 nan 8.230 nan 0.000 0.433 361 L N -0.422 120.739 121.223 -0.102 0.000 2.043 361 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 361 L C 2.461 179.264 176.870 -0.111 0.000 1.075 361 L CA 1.886 56.661 54.840 -0.108 0.000 0.752 361 L CB -0.345 41.630 42.059 -0.140 0.000 0.891 361 L HN 0.193 nan 8.230 nan 0.000 0.432 362 M N -1.713 117.779 119.600 -0.180 0.000 2.099 362 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 362 M C 2.262 178.587 176.300 0.040 0.000 1.067 362 M CA 1.744 56.952 55.300 -0.153 0.000 1.124 362 M CB -0.509 31.859 32.600 -0.387 0.000 1.353 362 M HN 0.399 nan 8.290 nan 0.000 0.410 363 A N 0.301 123.207 122.820 0.144 0.000 1.972 363 A HA -0.117 4.201 4.320 -0.002 0.000 0.219 363 A C 2.022 179.637 177.584 0.051 0.000 1.169 363 A CA 1.354 53.473 52.037 0.138 0.000 0.635 363 A CB -0.835 18.212 19.000 0.078 0.000 0.810 363 A HN 0.462 nan 8.150 nan 0.000 0.446 364 I N -1.185 119.401 120.570 0.027 0.000 2.286 364 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 364 I C 2.654 178.778 176.117 0.012 0.000 1.104 364 I CA 1.055 62.365 61.300 0.018 0.000 1.397 364 I CB -0.321 37.682 38.000 0.005 0.000 1.072 364 I HN 0.550 nan 8.210 nan 0.000 0.417 365 C N 0.811 120.109 119.300 -0.002 0.000 2.425 365 C HA -0.155 4.304 4.460 -0.002 0.000 0.277 365 C C 2.723 177.718 174.990 0.008 0.000 1.280 365 C CA 0.791 59.805 59.018 -0.007 0.000 1.744 365 C CB -0.884 26.841 27.740 -0.025 0.000 1.989 365 C HN 0.476 nan 8.230 nan 0.000 0.491 366 L N 0.434 121.669 121.223 0.020 0.000 2.093 366 L HA 0.127 4.465 4.340 -0.002 0.000 0.208 366 L C 1.832 178.741 176.870 0.065 0.000 1.085 366 L CA 1.637 56.495 54.840 0.030 0.000 0.755 366 L CB -0.313 41.752 42.059 0.009 0.000 0.904 366 L HN 0.338 nan 8.230 nan 0.000 0.435 367 L N -0.610 120.652 121.223 0.065 0.000 2.737 367 L HA 0.146 4.485 4.340 -0.002 0.000 0.236 367 L C 0.459 177.365 176.870 0.060 0.000 1.219 367 L CA -0.341 54.549 54.840 0.083 0.000 1.021 367 L CB -0.470 41.637 42.059 0.080 0.000 1.291 367 L HN 0.026 nan 8.230 nan 0.000 0.470 368 S N 2.130 117.858 115.700 0.046 0.000 2.465 368 S HA 0.095 4.564 4.470 -0.002 0.000 0.280 368 S C -1.129 173.497 174.600 0.043 0.000 1.232 368 S CA -0.907 57.314 58.200 0.035 0.000 1.066 368 S CB 0.775 63.987 63.200 0.019 0.000 0.929 368 S HN 0.189 nan 8.310 nan 0.000 0.494 369 P HA -0.073 nan 4.420 nan 0.000 0.223 369 P C -0.102 177.223 177.300 0.041 0.000 1.151 369 P CA 0.707 63.846 63.100 0.065 0.000 0.787 369 P CB -0.226 31.526 31.700 0.087 0.000 0.788 370 D N 0.570 120.980 120.400 0.018 0.000 2.982 370 D HA 0.050 4.689 4.640 -0.002 0.000 0.238 370 D C 0.263 176.563 176.300 -0.000 0.000 1.168 370 D CA 0.023 54.020 54.000 -0.006 0.000 0.947 370 D CB -0.499 40.296 40.800 -0.009 0.000 1.147 370 D HN 0.016 nan 8.370 nan 0.000 0.450 371 R N 1.548 122.054 120.500 0.010 0.000 2.494 371 R HA 0.397 4.735 4.340 -0.002 0.000 0.305 371 R C -2.689 173.618 176.300 0.012 0.000 0.959 371 R CA -2.165 53.943 56.100 0.014 0.000 0.864 371 R CB 1.196 31.512 30.300 0.027 0.000 1.159 371 R HN 0.132 nan 8.270 nan 0.000 0.446 372 P HA 0.043 nan 4.420 nan 0.000 0.267 372 P C 0.577 177.888 177.300 0.017 0.000 1.209 372 P CA 0.597 63.704 63.100 0.011 0.000 0.763 372 P CB 0.709 32.417 31.700 0.014 0.000 0.816 373 G N 2.083 110.893 108.800 0.017 0.000 2.218 373 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 373 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 373 G C 0.056 174.970 174.900 0.024 0.000 0.994 373 G CA -0.015 45.096 45.100 0.019 0.000 0.637 373 G HN 0.697 nan 8.290 nan 0.000 0.505 374 V N -0.586 119.348 119.914 0.032 0.000 2.655 374 V HA 0.633 4.751 4.120 -0.002 0.000 0.300 374 V C 1.126 177.261 176.094 0.069 0.000 1.044 374 V CA 0.239 62.567 62.300 0.047 0.000 1.095 374 V CB 1.518 33.380 31.823 0.064 0.000 0.952 374 V HN 0.277 nan 8.190 nan 0.000 0.485 375 Q N 2.100 121.929 119.800 0.048 0.000 1.957 375 Q HA 0.085 4.424 4.340 -0.002 0.000 0.251 375 Q C 0.823 176.844 176.000 0.035 0.000 0.973 375 Q CA 0.659 56.489 55.803 0.045 0.000 0.862 375 Q CB -0.384 28.356 28.738 0.003 0.000 0.962 375 Q HN 1.011 nan 8.270 nan 0.000 0.473 376 D N 1.647 122.027 120.400 -0.033 0.000 2.685 376 D HA -0.083 4.556 4.640 -0.002 0.000 0.230 376 D C 0.713 176.955 176.300 -0.097 0.000 1.098 376 D CA 0.103 54.040 54.000 -0.105 0.000 1.246 376 D CB -0.554 40.194 40.800 -0.087 0.000 1.136 376 D HN 0.350 nan 8.370 nan 0.000 0.472 377 H N -0.844 118.220 119.070 -0.010 0.000 2.563 377 H HA 0.052 4.607 4.556 -0.002 0.000 0.272 377 H C 1.248 176.575 175.328 -0.002 0.000 1.005 377 H CA 0.181 56.227 56.048 -0.004 0.000 1.171 377 H CB 0.059 29.821 29.762 -0.001 0.000 1.351 377 H HN 0.156 nan 8.280 nan 0.000 0.602 378 V N 0.116 119.887 119.914 -0.237 0.000 2.795 378 V HA -0.011 4.108 4.120 -0.002 0.000 0.243 378 V C 2.604 178.666 176.094 -0.053 0.000 1.069 378 V CA 1.252 63.479 62.300 -0.122 0.000 1.089 378 V CB -0.222 31.491 31.823 -0.183 0.000 0.756 378 V HN 0.426 nan 8.190 nan 0.000 0.471 379 R N 0.227 120.688 120.500 -0.065 0.000 2.148 379 R HA -0.012 4.327 4.340 -0.002 0.000 0.223 379 R C 2.107 178.400 176.300 -0.012 0.000 1.088 379 R CA 1.281 57.358 56.100 -0.038 0.000 0.985 379 R CB -0.146 30.124 30.300 -0.050 0.000 0.880 379 R HN 0.447 nan 8.270 nan 0.000 0.451 380 I N 0.729 121.300 120.570 0.002 0.000 2.286 380 I HA -0.197 3.971 4.170 -0.002 0.000 0.245 380 I C 2.333 178.474 176.117 0.041 0.000 1.104 380 I CA 1.229 62.547 61.300 0.029 0.000 1.397 380 I CB -0.266 37.762 38.000 0.047 0.000 1.072 380 I HN 0.234 nan 8.210 nan 0.000 0.417 381 E N 1.806 122.035 120.200 0.047 0.000 2.118 381 E HA -0.230 4.118 4.350 -0.002 0.000 0.195 381 E C 2.041 178.662 176.600 0.036 0.000 0.992 381 E CA 1.806 58.236 56.400 0.051 0.000 0.804 381 E CB -0.136 29.604 29.700 0.067 0.000 0.741 381 E HN 0.415 nan 8.360 nan 0.000 0.458 382 A N 0.702 123.536 122.820 0.023 0.000 1.845 382 A HA -0.131 4.187 4.320 -0.002 0.000 0.215 382 A C 2.384 179.980 177.584 0.020 0.000 1.195 382 A CA 1.612 53.659 52.037 0.016 0.000 0.616 382 A CB -0.957 18.044 19.000 0.003 0.000 0.832 382 A HN 0.352 nan 8.150 nan 0.000 0.443 383 L N -0.777 120.459 121.223 0.020 0.000 2.042 383 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 383 L C 2.953 179.843 176.870 0.033 0.000 1.076 383 L CA 1.899 56.754 54.840 0.025 0.000 0.749 383 L CB -0.509 41.569 42.059 0.031 0.000 0.893 383 L HN 0.593 nan 8.230 nan 0.000 0.432 384 Q N -0.118 119.705 119.800 0.039 0.000 2.170 384 Q HA -0.231 4.107 4.340 -0.002 0.000 0.203 384 Q C 1.596 177.624 176.000 0.046 0.000 0.976 384 Q CA 1.670 57.499 55.803 0.043 0.000 0.858 384 Q CB 0.090 28.854 28.738 0.044 0.000 0.907 384 Q HN 0.516 nan 8.270 nan 0.000 0.433 385 D N -0.105 120.321 120.400 0.043 0.000 2.144 385 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 385 D C 1.837 178.159 176.300 0.038 0.000 0.978 385 D CA 0.764 54.791 54.000 0.045 0.000 0.833 385 D CB -0.216 40.605 40.800 0.035 0.000 0.961 385 D HN 0.229 nan 8.370 nan 0.000 0.470 386 R N 0.144 120.660 120.500 0.027 0.000 2.091 386 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 386 R C 2.008 178.324 176.300 0.026 0.000 1.136 386 R CA 0.890 57.002 56.100 0.020 0.000 0.959 386 R CB -0.149 30.160 30.300 0.014 0.000 0.856 386 R HN 0.065 nan 8.270 nan 0.000 0.437 387 L N 0.032 121.275 121.223 0.033 0.000 2.093 387 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 387 L C 2.417 179.326 176.870 0.065 0.000 1.085 387 L CA 1.290 56.153 54.840 0.038 0.000 0.755 387 L CB -0.889 41.189 42.059 0.032 0.000 0.904 387 L HN 0.308 nan 8.230 nan 0.000 0.435 388 C N -0.510 118.842 119.300 0.087 0.000 2.422 388 C HA -0.168 4.291 4.460 -0.002 0.000 0.279 388 C C 2.355 177.415 174.990 0.116 0.000 1.305 388 C CA 0.578 59.695 59.018 0.165 0.000 1.757 388 C CB -0.933 26.922 27.740 0.190 0.000 1.962 388 C HN 0.562 nan 8.230 nan 0.000 0.499 389 D N 0.284 120.710 120.400 0.044 0.000 2.077 389 D HA -0.126 4.513 4.640 -0.002 0.000 0.196 389 D C 2.072 178.373 176.300 0.000 0.000 0.986 389 D CA 1.342 55.335 54.000 -0.010 0.000 0.829 389 D CB -0.104 40.690 40.800 -0.010 0.000 0.983 389 D HN 0.178 nan 8.370 nan 0.000 0.453 390 V N 0.847 120.779 119.914 0.031 0.000 2.380 390 V HA -0.229 3.889 4.120 -0.002 0.000 0.251 390 V C 2.242 178.393 176.094 0.094 0.000 1.063 390 V CA 1.224 63.557 62.300 0.056 0.000 1.055 390 V CB -0.489 31.362 31.823 0.046 0.000 0.657 390 V HN 0.223 nan 8.190 nan 0.000 0.455 391 L N -0.076 121.202 121.223 0.091 0.000 2.027 391 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 391 L C 2.473 179.424 176.870 0.136 0.000 1.074 391 L CA 2.279 57.199 54.840 0.132 0.000 0.745 391 L CB -0.777 41.388 42.059 0.177 0.000 0.898 391 L HN 0.388 nan 8.230 nan 0.000 0.433 392 Q N -0.629 119.164 119.800 -0.012 0.000 2.020 392 Q HA -0.195 4.143 4.340 -0.002 0.000 0.202 392 Q C 2.172 178.115 176.000 -0.095 0.000 0.982 392 Q CA 2.013 57.659 55.803 -0.263 0.000 0.838 392 Q CB -0.280 28.099 28.738 -0.598 0.000 0.899 392 Q HN 0.638 nan 8.270 nan 0.000 0.423 393 A N 0.112 122.905 122.820 -0.045 0.000 1.865 393 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 393 A C 1.969 179.583 177.584 0.050 0.000 1.191 393 A CA 1.685 53.716 52.037 -0.009 0.000 0.623 393 A CB -1.417 17.582 19.000 -0.002 0.000 0.826 393 A HN 0.710 nan 8.150 nan 0.000 0.444 394 Y N 0.655 120.956 120.300 0.002 0.000 2.114 394 Y HA -0.261 4.287 4.550 -0.002 0.000 0.282 394 Y C 2.046 177.970 175.900 0.039 0.000 1.165 394 Y CA 2.074 60.195 58.100 0.034 0.000 1.148 394 Y CB -0.306 38.179 38.460 0.043 0.000 0.972 394 Y HN 0.300 nan 8.280 nan 0.000 0.504 395 I N -0.102 120.571 120.570 0.172 0.000 2.286 395 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 395 I C 2.716 178.844 176.117 0.018 0.000 1.115 395 I CA 1.593 62.939 61.300 0.076 0.000 1.392 395 I CB -0.488 37.536 38.000 0.040 0.000 1.065 395 I HN 0.200 nan 8.210 nan 0.000 0.418 396 R N 1.395 121.894 120.500 -0.001 0.000 2.075 396 R HA -0.120 4.218 4.340 -0.002 0.000 0.232 396 R C 2.213 178.507 176.300 -0.011 0.000 1.126 396 R CA 1.479 57.583 56.100 0.007 0.000 0.963 396 R CB -0.019 30.295 30.300 0.023 0.000 0.858 396 R HN 0.319 nan 8.270 nan 0.000 0.435 397 I N 0.116 120.654 120.570 -0.053 0.000 2.385 397 I HA -0.142 4.026 4.170 -0.002 0.000 0.244 397 I C 1.858 177.882 176.117 -0.155 0.000 1.089 397 I CA 0.650 61.903 61.300 -0.079 0.000 1.410 397 I CB -0.157 37.806 38.000 -0.061 0.000 1.117 397 I HN 0.120 nan 8.210 nan 0.000 0.429 398 Q N -0.389 119.202 119.800 -0.349 0.000 2.392 398 Q HA 0.048 4.386 4.340 -0.002 0.000 0.203 398 Q C 0.048 175.948 176.000 -0.166 0.000 0.917 398 Q CA 0.491 56.074 55.803 -0.368 0.000 0.939 398 Q CB -0.037 28.197 28.738 -0.841 0.000 1.063 398 Q HN 0.485 nan 8.270 nan 0.000 0.516 399 H N 1.598 120.527 119.070 -0.235 0.000 2.700 399 H HA 0.270 4.824 4.556 -0.002 0.000 0.269 399 H C -2.355 172.936 175.328 -0.061 0.000 1.222 399 H CA -2.002 53.955 56.048 -0.151 0.000 1.254 399 H CB 0.846 30.497 29.762 -0.185 0.000 1.413 399 H HN -0.121 nan 8.280 nan 0.000 0.507 400 P HA 0.129 nan 4.420 nan 0.000 0.266 400 P C 0.733 178.013 177.300 -0.034 0.000 1.215 400 P CA 0.870 63.937 63.100 -0.056 0.000 0.763 400 P CB 0.951 32.616 31.700 -0.058 0.000 0.806 401 G N 2.693 111.505 108.800 0.020 0.000 2.175 401 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.244 401 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.244 401 G C 0.525 175.486 174.900 0.102 0.000 0.982 401 G CA -0.262 44.865 45.100 0.045 0.000 0.641 401 G HN 0.845 nan 8.290 nan 0.000 0.527 402 G N -0.276 108.622 108.800 0.164 0.000 2.922 402 G HA2 0.597 4.555 3.960 -0.002 0.000 0.335 402 G HA3 0.597 4.555 3.960 -0.002 0.000 0.335 402 G C 0.607 175.559 174.900 0.086 0.000 1.016 402 G CA -0.289 44.918 45.100 0.178 0.000 1.306 402 G HN 0.318 nan 8.290 nan 0.000 0.465 403 R N 1.435 121.973 120.500 0.064 0.000 2.257 403 R HA 0.230 4.569 4.340 -0.002 0.000 0.195 403 R C 1.370 177.703 176.300 0.056 0.000 0.921 403 R CA 0.199 56.328 56.100 0.049 0.000 1.069 403 R CB 0.122 30.444 30.300 0.038 0.000 1.115 403 R HN 0.405 nan 8.270 nan 0.000 0.571 404 L N 0.152 121.407 121.223 0.053 0.000 2.693 404 L HA 0.249 4.588 4.340 -0.002 0.000 0.235 404 L C 1.361 178.260 176.870 0.048 0.000 1.127 404 L CA 0.300 55.171 54.840 0.053 0.000 0.914 404 L CB -0.201 41.879 42.059 0.035 0.000 1.193 404 L HN 0.044 nan 8.230 nan 0.000 0.502 405 L N -0.439 120.809 121.223 0.042 0.000 1.970 405 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 405 L C 2.507 179.390 176.870 0.023 0.000 1.071 405 L CA 2.002 56.843 54.840 0.001 0.000 0.751 405 L CB -0.758 41.259 42.059 -0.070 0.000 0.889 405 L HN 0.309 nan 8.230 nan 0.000 0.432 406 Y N 0.304 120.572 120.300 -0.053 0.000 2.102 406 Y HA -0.379 4.170 4.550 -0.002 0.000 0.280 406 Y C 2.389 178.274 175.900 -0.024 0.000 1.178 406 Y CA 2.278 60.356 58.100 -0.037 0.000 1.146 406 Y CB -0.832 37.616 38.460 -0.020 0.000 0.968 406 Y HN 0.320 nan 8.280 nan 0.000 0.504 407 A N 0.151 122.992 122.820 0.036 0.000 1.883 407 A HA -0.234 4.084 4.320 -0.002 0.000 0.217 407 A C 2.227 179.758 177.584 -0.089 0.000 1.186 407 A CA 2.138 54.152 52.037 -0.038 0.000 0.624 407 A CB -0.632 18.390 19.000 0.036 0.000 0.822 407 A HN 0.552 nan 8.150 nan 0.000 0.444 408 K N -0.930 119.435 120.400 -0.058 0.000 2.152 408 K HA -0.095 4.223 4.320 -0.002 0.000 0.206 408 K C 2.074 178.616 176.600 -0.097 0.000 1.048 408 K CA 1.662 57.911 56.287 -0.063 0.000 0.933 408 K CB -0.293 32.179 32.500 -0.047 0.000 0.721 408 K HN 0.531 nan 8.250 nan 0.000 0.447 409 M N 0.324 119.840 119.600 -0.139 0.000 2.123 409 M HA -0.107 4.372 4.480 -0.002 0.000 0.263 409 M C 1.985 178.178 176.300 -0.177 0.000 1.069 409 M CA 1.119 56.324 55.300 -0.157 0.000 1.133 409 M CB -0.164 32.331 32.600 -0.174 0.000 1.356 409 M HN 0.047 nan 8.290 nan 0.000 0.415 410 I N 0.438 120.837 120.570 -0.286 0.000 2.361 410 I HA -0.244 3.924 4.170 -0.002 0.000 0.251 410 I C 2.411 178.460 176.117 -0.114 0.000 1.133 410 I CA 1.490 62.645 61.300 -0.241 0.000 1.413 410 I CB -1.370 36.433 38.000 -0.330 0.000 1.073 410 I HN 0.366 nan 8.210 nan 0.000 0.424 411 Q N 1.486 121.232 119.800 -0.090 0.000 2.119 411 Q HA -0.173 4.166 4.340 -0.002 0.000 0.201 411 Q C 2.064 178.075 176.000 0.018 0.000 0.972 411 Q CA 1.572 57.356 55.803 -0.032 0.000 0.847 411 Q CB -0.034 28.688 28.738 -0.028 0.000 0.903 411 Q HN 0.193 nan 8.270 nan 0.000 0.433 412 K N 0.167 120.582 120.400 0.026 0.000 2.103 412 K HA -0.094 4.224 4.320 -0.002 0.000 0.207 412 K C 2.069 178.787 176.600 0.197 0.000 1.048 412 K CA 1.058 57.443 56.287 0.164 0.000 0.930 412 K CB -0.506 32.041 32.500 0.078 0.000 0.716 412 K HN 0.338 nan 8.250 nan 0.000 0.444 413 L N 0.419 121.680 121.223 0.063 0.000 2.042 413 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 413 L C 2.540 179.414 176.870 0.006 0.000 1.076 413 L CA 1.328 56.181 54.840 0.022 0.000 0.749 413 L CB -0.658 41.389 42.059 -0.020 0.000 0.893 413 L HN 0.111 nan 8.230 nan 0.000 0.432 414 A N -0.209 122.616 122.820 0.010 0.000 1.930 414 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 414 A C 1.896 179.481 177.584 0.002 0.000 1.175 414 A CA 1.795 53.832 52.037 0.001 0.000 0.627 414 A CB -0.437 18.564 19.000 0.002 0.000 0.815 414 A HN 0.384 nan 8.150 nan 0.000 0.443 415 D N 0.032 120.457 120.400 0.041 0.000 2.219 415 D HA -0.077 4.562 4.640 -0.002 0.000 0.205 415 D C 1.874 178.102 176.300 -0.120 0.000 0.970 415 D CA 0.711 54.730 54.000 0.032 0.000 0.851 415 D CB -0.225 40.701 40.800 0.210 0.000 0.943 415 D HN 0.458 nan 8.370 nan 0.000 0.488 416 L N 0.648 121.777 121.223 -0.157 0.000 2.093 416 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 416 L C 2.525 179.292 176.870 -0.172 0.000 1.085 416 L CA 0.806 55.476 54.840 -0.283 0.000 0.755 416 L CB -0.141 41.798 42.059 -0.200 0.000 0.904 416 L HN -0.095 nan 8.230 nan 0.000 0.435 417 R N -0.249 120.195 120.500 -0.094 0.000 2.091 417 R HA -0.103 4.236 4.340 -0.002 0.000 0.238 417 R C 2.378 178.644 176.300 -0.057 0.000 1.136 417 R CA 1.433 57.497 56.100 -0.060 0.000 0.959 417 R CB -1.144 29.135 30.300 -0.034 0.000 0.856 417 R HN 0.304 nan 8.270 nan 0.000 0.437 418 S N 1.342 117.005 115.700 -0.061 0.000 2.368 418 S HA -0.010 4.458 4.470 -0.002 0.000 0.224 418 S C 2.129 176.692 174.600 -0.062 0.000 1.029 418 S CA 0.841 59.013 58.200 -0.047 0.000 0.988 418 S CB -0.172 63.008 63.200 -0.035 0.000 0.838 418 S HN 0.193 nan 8.310 nan 0.000 0.462 419 L N 1.752 122.906 121.223 -0.114 0.000 2.093 419 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 419 L C 2.554 179.371 176.870 -0.089 0.000 1.085 419 L CA 0.934 55.694 54.840 -0.133 0.000 0.755 419 L CB -0.633 41.270 42.059 -0.260 0.000 0.904 419 L HN 0.301 nan 8.230 nan 0.000 0.435 420 N N 0.569 119.215 118.700 -0.089 0.000 2.039 420 N HA -0.252 4.487 4.740 -0.002 0.000 0.193 420 N C 1.818 177.339 175.510 0.018 0.000 1.044 420 N CA 1.817 54.847 53.050 -0.033 0.000 0.847 420 N CB -0.037 38.429 38.487 -0.035 0.000 1.030 420 N HN 0.204 nan 8.380 nan 0.000 0.422 421 E N 0.845 121.043 120.200 -0.004 0.000 2.070 421 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 421 E C 1.762 178.361 176.600 -0.001 0.000 1.004 421 E CA 1.617 58.018 56.400 0.001 0.000 0.805 421 E CB -0.508 29.188 29.700 -0.006 0.000 0.744 421 E HN 0.370 nan 8.360 nan 0.000 0.451 422 E N -0.142 120.057 120.200 -0.003 0.000 2.038 422 E HA -0.243 4.105 4.350 -0.002 0.000 0.195 422 E C 2.081 178.684 176.600 0.004 0.000 1.000 422 E CA 1.882 58.281 56.400 -0.001 0.000 0.803 422 E CB -0.685 29.014 29.700 -0.003 0.000 0.750 422 E HN 0.570 nan 8.360 nan 0.000 0.448 423 H N -0.310 118.714 119.070 -0.076 0.000 2.353 423 H HA -0.087 4.468 4.556 -0.002 0.000 0.298 423 H C 1.956 177.267 175.328 -0.029 0.000 1.103 423 H CA 1.911 57.904 56.048 -0.091 0.000 1.293 423 H CB 0.013 29.645 29.762 -0.217 0.000 1.372 423 H HN 0.176 nan 8.280 nan 0.000 0.501 424 S N 0.602 116.222 115.700 -0.133 0.000 2.370 424 S HA -0.118 4.350 4.470 -0.002 0.000 0.226 424 S C 2.121 176.657 174.600 -0.106 0.000 1.033 424 S CA 1.260 59.389 58.200 -0.118 0.000 1.011 424 S CB -0.044 63.154 63.200 -0.003 0.000 0.852 424 S HN 0.462 nan 8.310 nan 0.000 0.457 425 K N 0.935 121.286 120.400 -0.082 0.000 2.025 425 K HA -0.070 4.248 4.320 -0.002 0.000 0.207 425 K C 2.469 178.989 176.600 -0.132 0.000 1.049 425 K CA 1.154 57.392 56.287 -0.082 0.000 0.933 425 K CB -0.228 32.246 32.500 -0.044 0.000 0.714 425 K HN 0.392 nan 8.250 nan 0.000 0.438 426 Q N -0.499 119.232 119.800 -0.115 0.000 2.170 426 Q HA -0.197 4.141 4.340 -0.002 0.000 0.203 426 Q C 1.915 177.748 176.000 -0.278 0.000 0.976 426 Q CA 1.430 57.149 55.803 -0.140 0.000 0.858 426 Q CB -0.110 28.646 28.738 0.030 0.000 0.907 426 Q HN 0.361 nan 8.270 nan 0.000 0.433 427 Y N 1.042 121.086 120.300 -0.427 0.000 2.220 427 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 427 Y C 2.377 178.020 175.900 -0.428 0.000 1.129 427 Y CA 1.456 59.259 58.100 -0.496 0.000 1.161 427 Y CB -0.037 37.995 38.460 -0.713 0.000 0.997 427 Y HN -0.106 nan 8.280 nan 0.000 0.522 428 R N -0.114 120.117 120.500 -0.448 0.000 2.091 428 R HA -0.172 4.167 4.340 -0.002 0.000 0.238 428 R C 2.170 177.876 176.300 -0.992 0.000 1.136 428 R CA 1.963 57.634 56.100 -0.714 0.000 0.959 428 R CB -0.350 29.675 30.300 -0.458 0.000 0.856 428 R HN 0.404 nan 8.270 nan 0.000 0.437 429 S N 1.088 116.452 115.700 -0.560 0.000 2.356 429 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 429 S C 1.783 176.190 174.600 -0.323 0.000 1.032 429 S CA 1.046 59.039 58.200 -0.345 0.000 1.005 429 S CB -0.354 62.728 63.200 -0.198 0.000 0.867 429 S HN 0.245 nan 8.310 nan 0.000 0.449 430 L N 1.867 122.836 121.223 -0.422 0.000 2.046 430 L HA -0.012 4.326 4.340 -0.002 0.000 0.208 430 L C 2.522 179.174 176.870 -0.364 0.000 1.077 430 L CA 1.734 56.359 54.840 -0.358 0.000 0.747 430 L CB -1.031 40.732 42.059 -0.493 0.000 0.896 430 L HN 0.309 nan 8.230 nan 0.000 0.432 431 S N -1.150 114.148 115.700 -0.671 0.000 2.383 431 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 431 S C 1.854 176.361 174.600 -0.154 0.000 1.030 431 S CA 1.389 59.256 58.200 -0.556 0.000 1.002 431 S CB -0.442 62.264 63.200 -0.824 0.000 0.829 431 S HN 0.462 nan 8.310 nan 0.000 0.467 432 F N 1.384 121.244 119.950 -0.151 0.000 2.661 432 F HA 0.310 4.836 4.527 -0.002 0.000 0.298 432 F C 1.364 177.117 175.800 -0.078 0.000 1.137 432 F CA -0.013 57.933 58.000 -0.090 0.000 1.454 432 F CB -0.639 38.317 39.000 -0.074 0.000 1.103 432 F HN 0.239 nan 8.300 nan 0.000 0.577 433 Q N 2.501 122.349 119.800 0.081 0.000 2.406 433 Q HA 0.112 4.451 4.340 -0.002 0.000 0.242 433 Q C -1.437 174.539 176.000 -0.041 0.000 1.036 433 Q CA -1.802 54.000 55.803 -0.001 0.000 0.904 433 Q CB 1.093 29.818 28.738 -0.022 0.000 1.244 433 Q HN 0.013 nan 8.270 nan 0.000 0.478 434 P HA -0.280 nan 4.420 nan 0.000 0.217 434 P C 0.809 178.069 177.300 -0.067 0.000 1.148 434 P CA 1.448 64.527 63.100 -0.034 0.000 0.834 434 P CB 0.280 31.964 31.700 -0.028 0.000 0.783 435 E N -0.823 119.283 120.200 -0.156 0.000 2.268 435 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 435 E C 1.451 177.966 176.600 -0.142 0.000 0.995 435 E CA 1.155 57.442 56.400 -0.188 0.000 0.836 435 E CB -0.868 28.656 29.700 -0.293 0.000 0.763 435 E HN 0.406 nan 8.360 nan 0.000 0.491 436 H N 1.204 120.248 119.070 -0.043 0.000 2.439 436 H HA 0.110 4.665 4.556 -0.001 0.000 0.299 436 H C 2.436 177.727 175.328 -0.062 0.000 1.033 436 H CA 1.460 57.471 56.048 -0.062 0.000 1.348 436 H CB -0.121 29.581 29.762 -0.099 0.000 1.449 436 H HN 0.310 nan 8.280 nan 0.000 0.544 437 S N 1.624 117.357 115.700 0.055 0.000 2.442 437 S HA -0.186 4.283 4.470 -0.002 0.000 0.236 437 S C 2.082 176.702 174.600 0.034 0.000 1.007 437 S CA 1.393 59.604 58.200 0.019 0.000 0.965 437 S CB -0.636 62.568 63.200 0.008 0.000 0.773 437 S HN 0.542 nan 8.310 nan 0.000 0.504 438 M N -0.499 119.119 119.600 0.029 0.000 2.557 438 M HA 0.125 4.604 4.480 -0.002 0.000 0.259 438 M C 1.515 177.834 176.300 0.031 0.000 1.086 438 M CA 0.969 56.284 55.300 0.025 0.000 1.096 438 M CB -0.246 32.361 32.600 0.013 0.000 1.424 438 M HN 0.092 nan 8.290 nan 0.000 0.488 439 Q N 1.321 121.146 119.800 0.040 0.000 2.402 439 Q HA 0.339 4.677 4.340 -0.002 0.000 0.206 439 Q C 1.080 177.093 176.000 0.022 0.000 0.919 439 Q CA 0.361 56.185 55.803 0.034 0.000 0.923 439 Q CB 0.140 28.904 28.738 0.043 0.000 1.048 439 Q HN 0.586 nan 8.270 nan 0.000 0.515 440 L N 1.088 122.331 121.223 0.033 0.000 2.464 440 L HA 0.136 4.475 4.340 -0.002 0.000 0.224 440 L C 0.925 177.814 176.870 0.031 0.000 1.219 440 L CA -0.009 54.858 54.840 0.045 0.000 0.831 440 L CB 0.001 42.119 42.059 0.097 0.000 1.284 440 L HN 0.038 nan 8.230 nan 0.000 0.522 441 T N -4.207 110.366 114.554 0.031 0.000 2.932 441 T HA 0.370 4.718 4.350 -0.002 0.000 0.289 441 T C -2.167 172.548 174.700 0.026 0.000 1.039 441 T CA -1.942 60.165 62.100 0.010 0.000 1.024 441 T CB 1.913 70.766 68.868 -0.025 0.000 1.090 441 T HN 0.236 nan 8.240 nan 0.000 0.496 442 P HA -0.082 nan 4.420 nan 0.000 0.216 442 P C 1.642 178.944 177.300 0.003 0.000 1.153 442 P CA 0.407 63.517 63.100 0.016 0.000 0.858 442 P CB 0.005 31.711 31.700 0.009 0.000 0.789 443 L N -0.757 120.455 121.223 -0.019 0.000 2.056 443 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 443 L C 2.148 178.971 176.870 -0.079 0.000 1.078 443 L CA 1.776 56.584 54.840 -0.053 0.000 0.749 443 L CB -1.157 40.861 42.059 -0.068 0.000 0.901 443 L HN -0.189 nan 8.230 nan 0.000 0.433 444 V N -0.340 119.557 119.914 -0.028 0.000 2.343 444 V HA -0.296 3.822 4.120 -0.002 0.000 0.247 444 V C 2.582 178.738 176.094 0.103 0.000 1.051 444 V CA 1.981 64.304 62.300 0.037 0.000 1.036 444 V CB -0.468 31.456 31.823 0.169 0.000 0.654 444 V HN 0.443 nan 8.190 nan 0.000 0.451 445 L N -0.472 120.826 121.223 0.126 0.000 2.083 445 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 445 L C 2.555 179.480 176.870 0.093 0.000 1.083 445 L CA 1.809 56.750 54.840 0.168 0.000 0.752 445 L CB -0.472 41.660 42.059 0.123 0.000 0.899 445 L HN 0.414 nan 8.230 nan 0.000 0.433 446 E N -0.231 119.976 120.200 0.012 0.000 2.046 446 E HA -0.166 4.183 4.350 -0.002 0.000 0.190 446 E C 2.275 178.821 176.600 -0.089 0.000 0.982 446 E CA 1.101 57.487 56.400 -0.024 0.000 0.800 446 E CB 0.191 29.867 29.700 -0.039 0.000 0.756 446 E HN 0.209 nan 8.360 nan 0.000 0.449 447 V N 0.235 120.020 119.914 -0.216 0.000 2.358 447 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 447 V C 1.670 177.489 176.094 -0.458 0.000 1.047 447 V CA 1.607 63.663 62.300 -0.406 0.000 1.035 447 V CB -0.357 31.064 31.823 -0.670 0.000 0.658 447 V HN 0.280 nan 8.190 nan 0.000 0.452 448 F N 0.094 119.944 119.950 -0.167 0.000 2.727 448 F HA 0.377 4.902 4.527 -0.002 0.000 0.302 448 F C 1.618 177.362 175.800 -0.093 0.000 1.097 448 F CA 0.009 57.830 58.000 -0.299 0.000 1.330 448 F CB -0.204 38.247 39.000 -0.915 0.000 1.084 448 F HN 0.195 nan 8.300 nan 0.000 0.578 449 G N -0.214 108.674 108.800 0.148 0.000 2.569 449 G HA2 0.315 4.274 3.960 -0.002 0.000 0.249 449 G HA3 0.315 4.274 3.960 -0.002 0.000 0.249 449 G C 1.011 175.994 174.900 0.138 0.000 1.216 449 G CA 0.209 45.421 45.100 0.187 0.000 0.845 449 G HN 0.306 nan 8.290 nan 0.000 0.568 450 S N -0.505 115.287 115.700 0.153 0.000 2.561 450 S HA 0.142 4.610 4.470 -0.002 0.000 0.225 450 S C 1.112 175.764 174.600 0.087 0.000 0.977 450 S CA 0.613 58.888 58.200 0.124 0.000 0.926 450 S CB -0.186 63.107 63.200 0.155 0.000 0.769 450 S HN 0.717 nan 8.310 nan 0.000 0.533 451 E N 1.670 121.917 120.200 0.079 0.000 2.765 451 E HA 0.137 4.485 4.350 -0.002 0.000 0.256 451 E C 0.355 176.978 176.600 0.039 0.000 0.935 451 E CA 0.169 56.601 56.400 0.053 0.000 0.954 451 E CB 0.140 29.865 29.700 0.043 0.000 0.908 451 E HN 0.259 nan 8.360 nan 0.000 0.500 452 V N 0.000 119.933 119.914 0.032 0.000 2.409 452 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 452 V CA 0.000 62.315 62.300 0.025 0.000 1.235 452 V CB 0.000 31.835 31.823 0.021 0.000 1.184 452 V HN 0.000 nan 8.190 nan 0.000 0.556