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 2uv5_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEFPKPEF MSKSLEELQI DATA SEQUENCE GTYANIAMVR TTTPVYVALG IFVQHRVSAL PVVDEKGRVV DIYSKFDVIN DATA SEQUENCE LAAEKTYNNL DVSVTKALQH RSHYFEGVLK CYLHETLETI INRLVEAEVH DATA SEQUENCE RLVVVDENDV VKGIVSLSDI LQALVL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.386 175.328 0.096 0.000 0.993 -1 H CA 0.000 56.093 56.048 0.075 0.000 1.023 -1 H CB 0.000 29.797 29.762 0.059 0.000 1.292 183 F N 5.258 125.184 119.950 -0.039 0.000 2.426 183 F HA 0.606 5.137 4.527 0.006 0.000 0.348 183 F C -2.115 173.675 175.800 -0.016 0.000 1.124 183 F CA -1.598 56.382 58.000 -0.034 0.000 1.008 183 F CB 0.964 39.922 39.000 -0.069 0.000 1.139 183 F HN 0.261 nan 8.300 nan 0.000 0.452 184 P HA 0.252 nan 4.420 nan 0.000 0.278 184 P C -1.460 175.713 177.300 -0.211 0.000 1.258 184 P CA -0.661 61.955 63.100 -0.807 0.000 0.811 184 P CB 1.054 32.277 31.700 -0.794 0.000 1.063 185 K N 1.837 122.215 120.400 -0.037 0.000 2.416 185 K HA 0.083 4.407 4.320 0.007 0.000 0.283 185 K C -1.666 174.985 176.600 0.085 0.000 1.037 185 K CA -1.088 55.264 56.287 0.109 0.000 0.995 185 K CB 0.144 32.825 32.500 0.303 0.000 0.938 185 K HN 0.280 nan 8.250 nan 0.000 0.475 186 P HA -0.247 nan 4.420 nan 0.000 0.216 186 P C 0.992 178.277 177.300 -0.026 0.000 1.150 186 P CA 1.249 64.349 63.100 -0.001 0.000 0.837 186 P CB 0.156 31.852 31.700 -0.007 0.000 0.786 187 E N -0.844 119.315 120.200 -0.067 0.000 2.268 187 E HA -0.154 4.200 4.350 0.007 0.000 0.195 187 E C 1.340 177.704 176.600 -0.393 0.000 0.995 187 E CA 1.210 57.464 56.400 -0.245 0.000 0.836 187 E CB -1.034 28.452 29.700 -0.356 0.000 0.763 187 E HN 0.295 nan 8.360 nan 0.000 0.491 188 F N 0.421 120.356 119.950 -0.025 0.000 2.530 188 F HA 0.173 4.704 4.527 0.007 0.000 0.292 188 F C 2.414 178.190 175.800 -0.039 0.000 1.109 188 F CA 0.245 58.229 58.000 -0.027 0.000 1.450 188 F CB -0.156 38.829 39.000 -0.025 0.000 1.114 188 F HN -0.139 nan 8.300 nan 0.000 0.560 189 M N 0.110 119.760 119.600 0.083 0.000 2.213 189 M HA -0.155 4.329 4.480 0.007 0.000 0.263 189 M C 2.346 178.649 176.300 0.005 0.000 1.062 189 M CA 1.713 57.023 55.300 0.017 0.000 1.105 189 M CB -1.478 31.109 32.600 -0.021 0.000 1.385 189 M HN 0.250 nan 8.290 nan 0.000 0.417 190 S N -0.884 114.808 115.700 -0.013 0.000 2.522 190 S HA 0.043 4.517 4.470 0.007 0.000 0.227 190 S C 0.821 175.413 174.600 -0.014 0.000 0.986 190 S CA 0.006 58.194 58.200 -0.021 0.000 0.929 190 S CB -0.080 63.094 63.200 -0.042 0.000 0.769 190 S HN 0.365 nan 8.310 nan 0.000 0.529 191 K N 2.473 122.868 120.400 -0.007 0.000 2.154 191 K HA 0.357 4.681 4.320 0.007 0.000 0.264 191 K C 0.395 177.017 176.600 0.036 0.000 1.008 191 K CA -0.146 56.147 56.287 0.010 0.000 0.937 191 K CB 0.960 33.475 32.500 0.025 0.000 1.002 191 K HN 0.412 nan 8.250 nan 0.000 0.469 192 S N 1.323 117.047 115.700 0.039 0.000 2.632 192 S HA 0.159 4.633 4.470 0.007 0.000 0.267 192 S C 1.402 176.033 174.600 0.052 0.000 1.276 192 S CA -0.719 57.509 58.200 0.047 0.000 0.998 192 S CB 0.523 63.759 63.200 0.059 0.000 0.953 192 S HN 0.578 nan 8.310 nan 0.000 0.547 193 L N 0.396 121.649 121.223 0.049 0.000 2.043 193 L HA -0.160 4.184 4.340 0.007 0.000 0.212 193 L C 2.932 179.835 176.870 0.056 0.000 1.075 193 L CA 2.123 57.002 54.840 0.066 0.000 0.752 193 L CB -0.650 41.458 42.059 0.081 0.000 0.891 193 L HN 0.896 nan 8.230 nan 0.000 0.432 194 E N 0.280 120.499 120.200 0.031 0.000 2.047 194 E HA -0.234 4.120 4.350 0.007 0.000 0.191 194 E C 2.040 178.646 176.600 0.010 0.000 0.987 194 E CA 1.282 57.678 56.400 -0.007 0.000 0.799 194 E CB 0.089 29.785 29.700 -0.007 0.000 0.752 194 E HN 0.436 nan 8.360 nan 0.000 0.449 195 E N 0.074 120.292 120.200 0.029 0.000 2.085 195 E HA -0.189 4.165 4.350 0.007 0.000 0.194 195 E C 2.001 178.637 176.600 0.060 0.000 0.994 195 E CA 1.087 57.509 56.400 0.037 0.000 0.801 195 E CB -0.051 29.670 29.700 0.034 0.000 0.743 195 E HN 0.340 nan 8.360 nan 0.000 0.453 196 L N 0.318 121.587 121.223 0.077 0.000 2.558 196 L HA -0.003 4.341 4.340 0.007 0.000 0.225 196 L C 0.271 177.188 176.870 0.078 0.000 1.128 196 L CA 0.147 55.047 54.840 0.101 0.000 0.868 196 L CB -0.056 42.073 42.059 0.116 0.000 1.006 196 L HN 0.117 nan 8.230 nan 0.000 0.454 197 Q N 0.433 120.270 119.800 0.062 0.000 2.453 197 Q HA -0.204 4.140 4.340 0.007 0.000 0.294 197 Q C -0.302 175.768 176.000 0.117 0.000 1.295 197 Q CA 0.571 56.411 55.803 0.063 0.000 0.853 197 Q CB -1.766 27.002 28.738 0.049 0.000 1.193 197 Q HN 0.497 nan 8.270 nan 0.000 0.461 198 I N 0.252 120.906 120.570 0.140 0.000 2.353 198 I HA 0.635 4.809 4.170 0.007 0.000 0.293 198 I C 1.021 177.289 176.117 0.251 0.000 0.992 198 I CA 0.413 61.801 61.300 0.146 0.000 1.268 198 I CB 1.616 39.673 38.000 0.095 0.000 1.387 198 I HN 0.353 nan 8.210 nan 0.000 0.478 199 G N 3.657 112.547 108.800 0.150 0.000 2.381 199 G HA2 -0.029 3.935 3.960 0.007 0.000 0.672 199 G HA3 -0.029 3.935 3.960 0.007 0.000 0.672 199 G C -0.938 173.809 174.900 -0.255 0.000 1.324 199 G CA -1.029 44.023 45.100 -0.081 0.000 0.975 199 G HN 0.486 nan 8.290 nan 0.000 0.593 200 T N 0.512 114.719 114.554 -0.579 0.000 2.797 200 T HA 0.615 4.969 4.350 0.007 0.000 0.279 200 T C -0.426 173.842 174.700 -0.720 0.000 0.991 200 T CA -0.007 61.849 62.100 -0.407 0.000 0.979 200 T CB 1.314 70.068 68.868 -0.191 0.000 0.943 200 T HN 0.514 nan 8.240 nan 0.000 0.444 201 Y N 0.702 121.018 120.300 0.027 0.000 2.717 201 Y HA 0.616 5.170 4.550 0.007 0.000 0.250 201 Y C 0.672 176.589 175.900 0.028 0.000 1.149 201 Y CA -0.718 57.398 58.100 0.028 0.000 1.211 201 Y CB 0.667 39.143 38.460 0.027 0.000 1.289 201 Y HN 0.759 nan 8.280 nan 0.000 0.552 202 A N -0.139 122.737 122.820 0.093 0.000 2.475 202 A HA 0.648 4.972 4.320 0.007 0.000 0.301 202 A C -0.028 177.584 177.584 0.047 0.000 1.059 202 A CA -0.684 51.398 52.037 0.075 0.000 0.710 202 A CB 0.730 19.776 19.000 0.077 0.000 1.288 202 A HN 0.264 nan 8.150 nan 0.000 0.408 203 N N -0.405 118.324 118.700 0.047 0.000 2.782 203 N HA -0.127 4.617 4.740 0.007 0.000 0.251 203 N C -0.104 175.440 175.510 0.055 0.000 1.101 203 N CA 0.889 53.971 53.050 0.052 0.000 0.764 203 N CB -1.285 37.243 38.487 0.067 0.000 1.122 203 N HN 0.599 nan 8.380 nan 0.000 0.561 204 I N 0.897 121.486 120.570 0.032 0.000 2.668 204 I HA 0.116 4.290 4.170 0.007 0.000 0.285 204 I C 1.377 177.504 176.117 0.017 0.000 1.168 204 I CA -0.433 60.881 61.300 0.024 0.000 1.424 204 I CB -0.220 37.782 38.000 0.004 0.000 1.377 204 I HN 0.199 nan 8.210 nan 0.000 0.560 205 A N 9.121 131.958 122.820 0.028 0.000 2.309 205 A HA 0.820 5.144 4.320 0.007 0.000 0.298 205 A C 0.026 177.601 177.584 -0.016 0.000 1.165 205 A CA -0.494 51.529 52.037 -0.023 0.000 0.821 205 A CB 0.775 19.758 19.000 -0.028 0.000 1.102 205 A HN 0.807 nan 8.150 nan 0.000 0.500 206 M N 1.750 121.322 119.600 -0.047 0.000 2.644 206 M HA 0.746 5.230 4.480 0.007 0.000 0.273 206 M C -1.014 175.244 176.300 -0.071 0.000 1.253 206 M CA -0.863 54.415 55.300 -0.037 0.000 0.852 206 M CB 1.663 34.253 32.600 -0.017 0.000 1.708 206 M HN 0.850 nan 8.290 nan 0.000 0.471 207 V N -1.557 118.314 119.914 -0.072 0.000 3.156 207 V HA 0.793 4.917 4.120 0.007 0.000 0.311 207 V C -0.791 175.252 176.094 -0.086 0.000 1.208 207 V CA -0.982 61.254 62.300 -0.106 0.000 1.063 207 V CB 2.183 33.905 31.823 -0.168 0.000 1.098 207 V HN 1.010 nan 8.190 nan 0.000 0.452 208 R N 0.307 120.744 120.500 -0.105 0.000 2.758 208 R HA 0.473 4.817 4.340 0.007 0.000 0.265 208 R C 1.420 177.659 176.300 -0.102 0.000 1.016 208 R CA 0.167 56.215 56.100 -0.087 0.000 1.040 208 R CB 1.547 31.798 30.300 -0.082 0.000 1.152 208 R HN 1.056 nan 8.270 nan 0.000 0.503 209 T N -2.903 111.603 114.554 -0.081 0.000 2.897 209 T HA -0.156 4.198 4.350 0.007 0.000 0.271 209 T C 1.430 176.071 174.700 -0.099 0.000 1.084 209 T CA 1.892 63.941 62.100 -0.084 0.000 1.123 209 T CB -0.305 68.523 68.868 -0.066 0.000 0.865 209 T HN 0.709 nan 8.240 nan 0.000 0.496 210 T N -0.932 113.563 114.554 -0.098 0.000 3.107 210 T HA 0.169 4.523 4.350 0.007 0.000 0.249 210 T C 0.584 175.199 174.700 -0.142 0.000 1.096 210 T CA -0.322 61.718 62.100 -0.101 0.000 1.012 210 T CB -0.512 68.310 68.868 -0.076 0.000 0.977 210 T HN 0.281 nan 8.240 nan 0.000 0.527 211 T N 5.273 119.718 114.554 -0.182 0.000 2.814 211 T HA 0.349 4.703 4.350 0.007 0.000 0.297 211 T C -2.538 171.964 174.700 -0.330 0.000 0.956 211 T CA -1.062 60.888 62.100 -0.251 0.000 1.123 211 T CB 0.991 69.704 68.868 -0.258 0.000 0.902 211 T HN 0.202 nan 8.240 nan 0.000 0.528 212 P HA 0.136 nan 4.420 nan 0.000 0.272 212 P C 1.052 178.027 177.300 -0.542 0.000 1.223 212 P CA -0.367 62.410 63.100 -0.539 0.000 0.784 212 P CB 0.557 31.676 31.700 -0.969 0.000 0.923 213 V N 1.833 121.535 119.914 -0.354 0.000 2.392 213 V HA -0.288 3.836 4.120 0.007 0.000 0.249 213 V C 2.169 178.186 176.094 -0.128 0.000 1.059 213 V CA 2.230 64.399 62.300 -0.218 0.000 1.051 213 V CB -1.838 29.967 31.823 -0.031 0.000 0.658 213 V HN 0.614 nan 8.190 nan 0.000 0.455 214 Y N -0.211 120.065 120.300 -0.040 0.000 2.207 214 Y HA -0.158 4.395 4.550 0.005 0.000 0.287 214 Y C 2.270 178.141 175.900 -0.047 0.000 1.156 214 Y CA 1.322 59.407 58.100 -0.025 0.000 1.182 214 Y CB -1.635 36.813 38.460 -0.020 0.000 0.979 214 Y HN 0.053 nan 8.280 nan 0.000 0.521 215 V N 1.303 121.085 119.914 -0.220 0.000 2.295 215 V HA -0.296 3.828 4.120 0.007 0.000 0.246 215 V C 2.896 178.881 176.094 -0.182 0.000 1.049 215 V CA 1.902 64.112 62.300 -0.150 0.000 1.024 215 V CB -1.477 30.181 31.823 -0.276 0.000 0.648 215 V HN 0.644 nan 8.190 nan 0.000 0.447 216 A N -0.167 122.491 122.820 -0.270 0.000 1.877 216 A HA -0.211 4.113 4.320 0.007 0.000 0.216 216 A C 2.173 179.556 177.584 -0.336 0.000 1.186 216 A CA 2.104 53.902 52.037 -0.399 0.000 0.620 216 A CB -0.670 18.111 19.000 -0.364 0.000 0.822 216 A HN 0.430 nan 8.150 nan 0.000 0.443 217 L N 0.264 121.482 121.223 -0.008 0.000 2.013 217 L HA -0.111 4.233 4.340 0.007 0.000 0.212 217 L C 2.426 179.366 176.870 0.117 0.000 1.073 217 L CA 2.441 57.383 54.840 0.169 0.000 0.753 217 L CB -1.217 40.948 42.059 0.176 0.000 0.890 217 L HN 0.331 nan 8.230 nan 0.000 0.432 218 G N -0.673 108.162 108.800 0.058 0.000 2.418 218 G HA2 -0.296 3.668 3.960 0.007 0.000 0.217 218 G HA3 -0.296 3.668 3.960 0.007 0.000 0.217 218 G C 1.747 176.671 174.900 0.041 0.000 1.158 218 G CA 0.999 46.134 45.100 0.058 0.000 0.771 218 G HN 0.489 nan 8.290 nan 0.000 0.545 219 I N -0.684 119.859 120.570 -0.045 0.000 2.252 219 I HA -0.064 4.110 4.170 0.007 0.000 0.245 219 I C 2.385 178.552 176.117 0.084 0.000 1.102 219 I CA 0.878 62.155 61.300 -0.037 0.000 1.385 219 I CB -0.023 37.880 38.000 -0.161 0.000 1.064 219 I HN 0.101 nan 8.210 nan 0.000 0.414 220 F N 0.404 120.413 119.950 0.098 0.000 2.091 220 F HA -0.236 4.294 4.527 0.005 0.000 0.299 220 F C 2.449 178.293 175.800 0.075 0.000 1.103 220 F CA 1.526 59.580 58.000 0.091 0.000 1.228 220 F CB -1.370 37.679 39.000 0.082 0.000 0.984 220 F HN -0.077 nan 8.300 nan 0.000 0.477 221 V N -0.729 119.344 119.914 0.264 0.000 2.379 221 V HA -0.202 3.922 4.120 0.007 0.000 0.245 221 V C 2.262 178.430 176.094 0.123 0.000 1.044 221 V CA 1.594 63.990 62.300 0.160 0.000 1.036 221 V CB -0.476 31.422 31.823 0.125 0.000 0.664 221 V HN 0.293 nan 8.190 nan 0.000 0.453 222 Q N -1.079 118.796 119.800 0.126 0.000 2.259 222 Q HA -0.035 4.309 4.340 0.007 0.000 0.201 222 Q C 2.083 178.163 176.000 0.133 0.000 0.938 222 Q CA 1.158 57.025 55.803 0.107 0.000 0.872 222 Q CB -0.177 28.617 28.738 0.093 0.000 0.971 222 Q HN 0.755 nan 8.270 nan 0.000 0.494 223 H N 0.730 119.833 119.070 0.055 0.000 2.562 223 H HA 0.173 4.733 4.556 0.006 0.000 0.267 223 H C -0.341 175.026 175.328 0.065 0.000 0.959 223 H CA 0.400 56.477 56.048 0.048 0.000 1.204 223 H CB 0.447 30.228 29.762 0.032 0.000 1.430 223 H HN -0.026 nan 8.280 nan 0.000 0.545 224 R N -0.248 120.303 120.500 0.086 0.000 3.144 224 R HA -0.100 4.244 4.340 0.007 0.000 0.255 224 R C -1.215 175.114 176.300 0.048 0.000 0.949 224 R CA 0.736 56.859 56.100 0.038 0.000 0.649 224 R CB -2.919 27.359 30.300 -0.037 0.000 1.229 224 R HN 0.157 nan 8.270 nan 0.000 0.440 225 V N -1.243 118.785 119.914 0.190 0.000 2.823 225 V HA 0.471 4.596 4.120 0.007 0.000 0.312 225 V C 1.328 177.582 176.094 0.267 0.000 1.072 225 V CA -0.250 62.180 62.300 0.217 0.000 0.937 225 V CB 2.260 34.266 31.823 0.304 0.000 1.013 225 V HN 0.361 nan 8.190 nan 0.000 0.430 226 S N 0.158 115.948 115.700 0.151 0.000 2.517 226 S HA 0.672 5.146 4.470 0.007 0.000 0.214 226 S C 0.525 175.155 174.600 0.049 0.000 0.991 226 S CA 0.387 58.596 58.200 0.014 0.000 0.906 226 S CB 0.455 63.634 63.200 -0.034 0.000 0.789 226 S HN 1.664 nan 8.310 nan 0.000 0.513 227 A N 0.742 123.721 122.820 0.265 0.000 2.589 227 A HA 0.726 5.050 4.320 0.007 0.000 0.296 227 A C -1.749 176.008 177.584 0.289 0.000 1.062 227 A CA -0.795 51.423 52.037 0.302 0.000 0.686 227 A CB 0.966 20.035 19.000 0.115 0.000 1.282 227 A HN 0.302 nan 8.150 nan 0.000 0.404 228 L N 2.059 123.457 121.223 0.291 0.000 2.372 228 L HA 0.458 4.802 4.340 0.007 0.000 0.274 228 L C -2.591 174.357 176.870 0.130 0.000 0.988 228 L CA -1.981 52.956 54.840 0.163 0.000 0.833 228 L CB 2.377 44.490 42.059 0.090 0.000 1.236 228 L HN 0.390 nan 8.230 nan 0.000 0.410 229 P HA 0.010 nan 4.420 nan 0.000 0.266 229 P C -0.833 176.495 177.300 0.047 0.000 1.195 229 P CA -0.037 63.098 63.100 0.059 0.000 0.768 229 P CB 0.723 32.443 31.700 0.033 0.000 0.838 230 V N 4.519 124.465 119.914 0.053 0.000 2.357 230 V HA 0.331 4.455 4.120 0.007 0.000 0.284 230 V C 0.343 176.439 176.094 0.003 0.000 1.018 230 V CA -0.589 61.723 62.300 0.020 0.000 0.841 230 V CB 1.541 33.388 31.823 0.040 0.000 0.991 230 V HN 0.373 nan 8.190 nan 0.000 0.437 231 V N 1.537 121.441 119.914 -0.017 0.000 2.667 231 V HA 0.815 4.939 4.120 0.007 0.000 0.308 231 V C -0.232 175.842 176.094 -0.033 0.000 1.048 231 V CA -0.798 61.491 62.300 -0.018 0.000 0.928 231 V CB 1.897 33.714 31.823 -0.010 0.000 1.004 231 V HN 0.819 nan 8.190 nan 0.000 0.444 232 D N 2.344 122.724 120.400 -0.033 0.000 2.478 232 D HA 0.168 4.812 4.640 0.007 0.000 0.269 232 D C 1.189 177.471 176.300 -0.031 0.000 1.232 232 D CA 0.060 54.036 54.000 -0.041 0.000 1.059 232 D CB 0.396 41.165 40.800 -0.051 0.000 1.104 232 D HN 0.670 nan 8.370 nan 0.000 0.566 233 E N 0.041 120.223 120.200 -0.030 0.000 2.209 233 E HA -0.232 4.122 4.350 0.007 0.000 0.196 233 E C 0.822 177.413 176.600 -0.015 0.000 0.993 233 E CA 1.116 57.502 56.400 -0.023 0.000 0.819 233 E CB -0.403 29.283 29.700 -0.022 0.000 0.745 233 E HN 0.352 nan 8.360 nan 0.000 0.477 234 K N 0.045 120.438 120.400 -0.012 0.000 2.444 234 K HA 0.138 4.462 4.320 0.007 0.000 0.193 234 K C 1.093 177.694 176.600 0.002 0.000 1.024 234 K CA 0.579 56.864 56.287 -0.003 0.000 1.077 234 K CB 0.353 32.853 32.500 0.001 0.000 0.833 234 K HN 0.395 nan 8.250 nan 0.000 0.517 235 G N 1.941 110.740 108.800 -0.002 0.000 2.179 235 G HA2 -0.296 3.668 3.960 0.007 0.000 0.260 235 G HA3 -0.296 3.668 3.960 0.007 0.000 0.260 235 G C -0.020 174.887 174.900 0.012 0.000 0.977 235 G CA -0.074 45.028 45.100 0.003 0.000 0.641 235 G HN 0.299 nan 8.290 nan 0.000 0.533 236 R N -0.038 120.468 120.500 0.011 0.000 2.410 236 R HA 0.490 4.834 4.340 0.007 0.000 0.288 236 R C 0.307 176.619 176.300 0.020 0.000 1.051 236 R CA -0.608 55.507 56.100 0.024 0.000 1.021 236 R CB 1.672 31.988 30.300 0.028 0.000 1.032 236 R HN 0.077 nan 8.270 nan 0.000 0.481 237 V N 3.930 123.868 119.914 0.040 0.000 2.470 237 V HA -0.006 4.118 4.120 0.007 0.000 0.276 237 V C 1.243 177.372 176.094 0.059 0.000 1.040 237 V CA 0.131 62.458 62.300 0.044 0.000 1.008 237 V CB 1.125 32.978 31.823 0.050 0.000 0.990 237 V HN 0.779 nan 8.190 nan 0.000 0.477 238 V N 0.067 119.992 119.914 0.018 0.000 3.604 238 V HA 0.523 4.647 4.120 0.007 0.000 0.277 238 V C 0.129 176.235 176.094 0.020 0.000 1.399 238 V CA 0.437 62.705 62.300 -0.053 0.000 1.034 238 V CB 0.674 32.389 31.823 -0.181 0.000 0.824 238 V HN 0.783 nan 8.190 nan 0.000 0.439 239 D N -1.073 119.377 120.400 0.083 0.000 2.725 239 D HA 0.529 5.173 4.640 0.007 0.000 0.292 239 D C -1.721 174.677 176.300 0.163 0.000 1.288 239 D CA -0.266 53.828 54.000 0.157 0.000 0.784 239 D CB 2.418 43.306 40.800 0.147 0.000 1.308 239 D HN 0.230 nan 8.370 nan 0.000 0.429 240 I N 1.691 122.396 120.570 0.225 0.000 2.533 240 I HA 0.486 4.660 4.170 0.007 0.000 0.290 240 I C -1.866 174.413 176.117 0.269 0.000 1.056 240 I CA -0.809 60.600 61.300 0.181 0.000 1.057 240 I CB 1.390 39.425 38.000 0.059 0.000 1.240 240 I HN 0.388 nan 8.210 nan 0.000 0.423 241 Y N 7.232 127.625 120.300 0.154 0.000 2.328 241 Y HA 0.609 5.163 4.550 0.005 0.000 0.337 241 Y C -0.211 175.894 175.900 0.342 0.000 0.966 241 Y CA -0.244 57.982 58.100 0.210 0.000 1.136 241 Y CB 1.412 39.965 38.460 0.155 0.000 1.170 241 Y HN 0.626 nan 8.280 nan 0.000 0.470 242 S N 3.830 119.476 115.700 -0.089 0.000 2.715 242 S HA 0.466 4.940 4.470 0.007 0.000 0.307 242 S C 0.545 174.874 174.600 -0.452 0.000 1.119 242 S CA -0.895 57.240 58.200 -0.108 0.000 0.937 242 S CB 2.052 65.186 63.200 -0.109 0.000 1.150 242 S HN 0.757 nan 8.310 nan 0.000 0.521 243 K N -0.373 119.565 120.400 -0.770 0.000 2.103 243 K HA -0.074 4.250 4.320 0.007 0.000 0.207 243 K C 1.618 178.021 176.600 -0.329 0.000 1.048 243 K CA 1.636 57.484 56.287 -0.733 0.000 0.930 243 K CB -0.462 31.661 32.500 -0.628 0.000 0.716 243 K HN 0.597 nan 8.250 nan 0.000 0.444 244 F N 2.733 122.487 119.950 -0.326 0.000 2.171 244 F HA -0.208 4.324 4.527 0.009 0.000 0.300 244 F C 1.623 177.275 175.800 -0.246 0.000 1.090 244 F CA 1.482 59.337 58.000 -0.241 0.000 1.293 244 F CB -0.081 38.791 39.000 -0.213 0.000 1.013 244 F HN 0.022 nan 8.300 nan 0.000 0.486 245 D N 0.041 120.242 120.400 -0.331 0.000 2.149 245 D HA -0.176 4.468 4.640 0.007 0.000 0.198 245 D C 2.537 178.608 176.300 -0.382 0.000 0.990 245 D CA 1.630 55.365 54.000 -0.442 0.000 0.839 245 D CB -0.519 39.844 40.800 -0.729 0.000 0.948 245 D HN 0.262 nan 8.370 nan 0.000 0.460 246 V N 1.529 121.264 119.914 -0.298 0.000 2.358 246 V HA -0.196 3.928 4.120 0.007 0.000 0.246 246 V C 2.448 178.436 176.094 -0.176 0.000 1.047 246 V CA 0.867 63.122 62.300 -0.075 0.000 1.035 246 V CB -0.178 31.693 31.823 0.079 0.000 0.658 246 V HN 0.154 nan 8.190 nan 0.000 0.452 247 I N 0.592 120.973 120.570 -0.315 0.000 2.226 247 I HA -0.193 3.981 4.170 0.007 0.000 0.245 247 I C 2.383 178.235 176.117 -0.443 0.000 1.100 247 I CA 1.500 62.591 61.300 -0.350 0.000 1.374 247 I CB -1.668 36.108 38.000 -0.373 0.000 1.057 247 I HN 0.367 nan 8.210 nan 0.000 0.413 248 N N 1.300 119.579 118.700 -0.703 0.000 2.069 248 N HA -0.206 4.538 4.740 0.007 0.000 0.191 248 N C 1.866 177.189 175.510 -0.311 0.000 1.031 248 N CA 1.235 53.914 53.050 -0.619 0.000 0.852 248 N CB -0.425 37.583 38.487 -0.798 0.000 1.018 248 N HN 0.230 nan 8.380 nan 0.000 0.423 249 L N 0.910 122.022 121.223 -0.186 0.000 2.012 249 L HA -0.094 4.250 4.340 0.007 0.000 0.210 249 L C 2.130 178.968 176.870 -0.054 0.000 1.073 249 L CA 2.200 57.022 54.840 -0.031 0.000 0.748 249 L CB -1.158 40.922 42.059 0.036 0.000 0.891 249 L HN 0.199 nan 8.230 nan 0.000 0.431 250 A N -0.636 122.130 122.820 -0.090 0.000 1.948 250 A HA -0.148 4.176 4.320 0.007 0.000 0.220 250 A C 2.322 179.860 177.584 -0.077 0.000 1.177 250 A CA 1.884 53.874 52.037 -0.079 0.000 0.636 250 A CB -1.118 17.832 19.000 -0.083 0.000 0.815 250 A HN 0.606 nan 8.150 nan 0.000 0.449 251 A N -0.504 122.256 122.820 -0.101 0.000 2.169 251 A HA 0.149 4.473 4.320 0.007 0.000 0.212 251 A C 0.722 178.284 177.584 -0.036 0.000 1.153 251 A CA -0.052 51.941 52.037 -0.074 0.000 0.756 251 A CB -0.218 18.723 19.000 -0.100 0.000 0.813 251 A HN 0.625 nan 8.150 nan 0.000 0.471 252 E N 0.349 120.538 120.200 -0.019 0.000 2.415 252 E HA 0.043 4.397 4.350 0.007 0.000 0.263 252 E C 0.320 176.929 176.600 0.016 0.000 0.995 252 E CA -0.053 56.363 56.400 0.027 0.000 0.915 252 E CB 0.575 30.312 29.700 0.061 0.000 0.951 252 E HN 0.341 nan 8.360 nan 0.000 0.449 253 K N 1.112 121.529 120.400 0.029 0.000 2.288 253 K HA -0.042 4.282 4.320 0.007 0.000 0.201 253 K C 0.938 177.564 176.600 0.043 0.000 1.048 253 K CA 0.671 56.975 56.287 0.029 0.000 0.956 253 K CB -0.016 32.501 32.500 0.029 0.000 0.746 253 K HN 0.588 nan 8.250 nan 0.000 0.461 254 T N -1.656 112.929 114.554 0.051 0.000 2.813 254 T HA 0.005 4.359 4.350 0.007 0.000 0.297 254 T C -0.181 174.577 174.700 0.097 0.000 1.036 254 T CA -0.703 61.444 62.100 0.079 0.000 1.044 254 T CB 0.469 69.379 68.868 0.070 0.000 0.993 254 T HN 0.082 nan 8.240 nan 0.000 0.535 255 Y N 2.300 122.610 120.300 0.016 0.000 2.436 255 Y HA 0.301 4.853 4.550 0.003 0.000 0.336 255 Y C 0.122 176.035 175.900 0.021 0.000 1.049 255 Y CA -0.181 57.929 58.100 0.017 0.000 1.294 255 Y CB 0.154 38.622 38.460 0.013 0.000 1.179 255 Y HN 0.611 nan 8.280 nan 0.000 0.520 256 N N 4.272 122.794 118.700 -0.296 0.000 2.312 256 N HA 0.293 5.037 4.740 0.007 0.000 0.296 256 N C -1.449 173.857 175.510 -0.340 0.000 1.193 256 N CA -0.821 52.126 53.050 -0.171 0.000 0.773 256 N CB 1.780 40.222 38.487 -0.075 0.000 1.435 256 N HN 0.751 nan 8.380 nan 0.000 0.484 257 N N -1.002 117.642 118.700 -0.094 0.000 2.966 257 N HA 0.384 5.128 4.740 0.007 0.000 0.314 257 N C 0.049 175.577 175.510 0.030 0.000 1.397 257 N CA -0.746 52.277 53.050 -0.045 0.000 0.776 257 N CB 0.971 39.486 38.487 0.046 0.000 1.576 257 N HN 0.333 nan 8.380 nan 0.000 0.592 258 L N -1.386 119.886 121.223 0.080 0.000 2.599 258 L HA 0.166 4.510 4.340 0.007 0.000 0.230 258 L C 0.329 177.343 176.870 0.240 0.000 1.141 258 L CA 0.573 55.505 54.840 0.154 0.000 0.877 258 L CB -0.246 41.936 42.059 0.205 0.000 1.009 258 L HN 0.625 nan 8.230 nan 0.000 0.447 259 D N 0.510 121.041 120.400 0.218 0.000 3.134 259 D HA 0.112 4.756 4.640 0.007 0.000 0.248 259 D C -0.555 175.794 176.300 0.081 0.000 1.273 259 D CA 0.198 54.331 54.000 0.220 0.000 0.904 259 D CB 0.206 41.139 40.800 0.221 0.000 1.089 259 D HN -0.161 nan 8.370 nan 0.000 0.478 260 V N 0.186 120.115 119.914 0.025 0.000 2.769 260 V HA 0.465 4.589 4.120 0.007 0.000 0.312 260 V C 0.077 176.125 176.094 -0.076 0.000 1.061 260 V CA -0.655 61.641 62.300 -0.007 0.000 0.931 260 V CB 2.070 33.904 31.823 0.018 0.000 1.010 260 V HN 0.176 nan 8.190 nan 0.000 0.433 261 S N 2.982 118.632 115.700 -0.084 0.000 2.579 261 S HA 0.105 4.579 4.470 0.007 0.000 0.275 261 S C 1.285 175.790 174.600 -0.159 0.000 1.345 261 S CA 0.118 58.235 58.200 -0.139 0.000 1.031 261 S CB 1.494 64.630 63.200 -0.106 0.000 0.892 261 S HN 1.165 nan 8.310 nan 0.000 0.529 262 V N 0.549 120.292 119.914 -0.284 0.000 2.720 262 V HA -0.140 3.984 4.120 0.007 0.000 0.256 262 V C 2.111 178.140 176.094 -0.107 0.000 1.082 262 V CA 1.887 63.922 62.300 -0.442 0.000 1.101 262 V CB -2.149 29.186 31.823 -0.814 0.000 0.693 262 V HN 1.023 nan 8.190 nan 0.000 0.479 263 T N -2.125 112.389 114.554 -0.068 0.000 3.025 263 T HA -0.192 4.162 4.350 0.007 0.000 0.270 263 T C 1.725 176.447 174.700 0.036 0.000 1.126 263 T CA 1.584 63.685 62.100 0.002 0.000 1.105 263 T CB -0.551 68.301 68.868 -0.027 0.000 0.884 263 T HN 0.595 nan 8.240 nan 0.000 0.522 264 K N 1.128 121.551 120.400 0.039 0.000 2.209 264 K HA 0.125 4.449 4.320 0.007 0.000 0.204 264 K C 2.518 179.176 176.600 0.096 0.000 1.048 264 K CA 0.834 57.150 56.287 0.049 0.000 0.940 264 K CB -0.522 32.004 32.500 0.043 0.000 0.729 264 K HN 0.455 nan 8.250 nan 0.000 0.451 265 A N 1.027 123.970 122.820 0.206 0.000 2.024 265 A HA -0.142 4.182 4.320 0.007 0.000 0.220 265 A C 1.835 179.518 177.584 0.164 0.000 1.164 265 A CA 1.127 53.326 52.037 0.269 0.000 0.643 265 A CB -0.555 18.665 19.000 0.366 0.000 0.806 265 A HN 0.315 nan 8.150 nan 0.000 0.451 266 L N -0.013 121.271 121.223 0.101 0.000 2.450 266 L HA -0.248 4.096 4.340 0.007 0.000 0.224 266 L C 2.770 179.644 176.870 0.005 0.000 1.149 266 L CA 1.356 56.227 54.840 0.051 0.000 0.816 266 L CB -0.567 41.518 42.059 0.043 0.000 0.932 266 L HN 0.761 nan 8.230 nan 0.000 0.449 267 Q N -1.164 118.598 119.800 -0.063 0.000 2.245 267 Q HA -0.162 4.182 4.340 0.007 0.000 0.201 267 Q C 1.665 177.542 176.000 -0.204 0.000 0.955 267 Q CA 1.040 56.742 55.803 -0.168 0.000 0.870 267 Q CB -0.129 28.447 28.738 -0.270 0.000 0.945 267 Q HN 0.543 nan 8.270 nan 0.000 0.461 268 H N 0.868 119.948 119.070 0.016 0.000 2.497 268 H HA 0.202 4.761 4.556 0.005 0.000 0.282 268 H C 0.529 175.854 175.328 -0.005 0.000 1.003 268 H CA 1.047 57.103 56.048 0.014 0.000 1.307 268 H CB 0.499 30.277 29.762 0.027 0.000 1.437 268 H HN 0.266 nan 8.280 nan 0.000 0.544 269 R N -0.163 120.376 120.500 0.065 0.000 2.687 269 R HA 0.230 4.574 4.340 0.007 0.000 0.265 269 R C -1.649 174.592 176.300 -0.098 0.000 1.048 269 R CA -0.539 55.535 56.100 -0.043 0.000 0.884 269 R CB 0.803 31.024 30.300 -0.132 0.000 1.258 269 R HN -0.032 nan 8.270 nan 0.000 0.469 270 S N 1.128 116.788 115.700 -0.067 0.000 2.653 270 S HA 0.328 4.802 4.470 0.007 0.000 0.272 270 S C 0.306 174.924 174.600 0.031 0.000 1.221 270 S CA -0.665 57.553 58.200 0.030 0.000 1.149 270 S CB 0.181 63.537 63.200 0.260 0.000 1.029 270 S HN 0.598 nan 8.310 nan 0.000 0.481 271 H N 3.248 122.400 119.070 0.135 0.000 2.387 271 H HA -0.100 4.460 4.556 0.007 0.000 0.299 271 H C 1.438 176.818 175.328 0.085 0.000 1.090 271 H CA 1.871 57.974 56.048 0.091 0.000 1.332 271 H CB -0.373 29.429 29.762 0.067 0.000 1.386 271 H HN 0.837 nan 8.280 nan 0.000 0.516 272 Y N 0.876 121.215 120.300 0.065 0.000 2.053 272 Y HA -0.287 4.267 4.550 0.007 0.000 0.277 272 Y C 2.131 177.964 175.900 -0.111 0.000 1.159 272 Y CA 1.714 59.757 58.100 -0.096 0.000 1.125 272 Y CB -0.630 37.675 38.460 -0.259 0.000 0.969 272 Y HN -0.065 nan 8.280 nan 0.000 0.492 273 F N 0.538 120.611 119.950 0.205 0.000 2.407 273 F HA -0.041 4.489 4.527 0.006 0.000 0.299 273 F C 2.097 177.901 175.800 0.006 0.000 1.097 273 F CA 1.305 59.357 58.000 0.088 0.000 1.422 273 F CB -0.358 38.735 39.000 0.155 0.000 1.067 273 F HN 0.165 nan 8.300 nan 0.000 0.539 274 E N -0.431 119.880 120.200 0.185 0.000 2.502 274 E HA 0.095 4.449 4.350 0.007 0.000 0.194 274 E C 1.622 178.246 176.600 0.041 0.000 1.062 274 E CA 0.454 56.918 56.400 0.106 0.000 0.867 274 E CB -0.256 29.508 29.700 0.107 0.000 0.888 274 E HN 0.376 nan 8.360 nan 0.000 0.510 275 G N 1.654 110.441 108.800 -0.022 0.000 2.221 275 G HA2 -0.286 3.678 3.960 0.007 0.000 0.265 275 G HA3 -0.286 3.678 3.960 0.007 0.000 0.265 275 G C 0.583 175.454 174.900 -0.048 0.000 1.041 275 G CA 0.505 45.559 45.100 -0.077 0.000 0.807 275 G HN 0.391 nan 8.290 nan 0.000 0.502 276 V N -3.207 116.705 119.914 -0.003 0.000 2.838 276 V HA 0.730 4.854 4.120 0.007 0.000 0.363 276 V C 1.186 177.273 176.094 -0.013 0.000 1.324 276 V CA 0.362 62.663 62.300 0.002 0.000 1.220 276 V CB 0.480 32.330 31.823 0.045 0.000 1.328 276 V HN 0.472 nan 8.190 nan 0.000 0.595 277 L N 0.343 121.549 121.223 -0.028 0.000 2.515 277 L HA 0.631 4.976 4.340 0.007 0.000 0.202 277 L C 0.878 177.707 176.870 -0.068 0.000 1.056 277 L CA 1.396 56.223 54.840 -0.021 0.000 0.847 277 L CB 0.335 42.426 42.059 0.054 0.000 1.131 277 L HN 0.303 nan 8.230 nan 0.000 0.484 278 K N -0.592 119.739 120.400 -0.115 0.000 2.295 278 K HA 0.654 4.978 4.320 0.007 0.000 0.239 278 K C -0.970 175.487 176.600 -0.239 0.000 0.991 278 K CA -0.423 55.764 56.287 -0.168 0.000 0.845 278 K CB 2.113 34.487 32.500 -0.210 0.000 1.197 278 K HN 0.300 nan 8.250 nan 0.000 0.441 279 C N -1.426 117.703 119.300 -0.285 0.000 3.332 279 C HA 0.662 5.126 4.460 0.007 0.000 0.329 279 C C -1.639 173.112 174.990 -0.398 0.000 1.434 279 C CA -1.067 57.742 59.018 -0.348 0.000 1.314 279 C CB 0.139 27.780 27.740 -0.165 0.000 1.664 279 C HN 0.765 nan 8.230 nan 0.000 0.457 280 Y N 0.360 120.575 120.300 -0.142 0.000 2.485 280 Y HA 0.591 5.145 4.550 0.007 0.000 0.345 280 Y C 1.252 177.028 175.900 -0.206 0.000 0.998 280 Y CA -1.241 56.745 58.100 -0.189 0.000 1.059 280 Y CB 1.141 39.358 38.460 -0.405 0.000 1.234 280 Y HN 0.662 nan 8.280 nan 0.000 0.461 281 L N 1.427 122.712 121.223 0.105 0.000 2.137 281 L HA -0.276 4.068 4.340 0.007 0.000 0.213 281 L C 2.342 179.234 176.870 0.036 0.000 1.085 281 L CA 1.793 56.673 54.840 0.066 0.000 0.760 281 L CB -0.389 41.707 42.059 0.061 0.000 0.893 281 L HN 0.814 nan 8.230 nan 0.000 0.434 282 H N -0.743 118.385 119.070 0.096 0.000 2.551 282 H HA 0.151 4.712 4.556 0.007 0.000 0.266 282 H C 0.221 175.591 175.328 0.070 0.000 0.977 282 H CA -0.184 55.897 56.048 0.054 0.000 1.163 282 H CB -0.270 29.501 29.762 0.015 0.000 1.381 282 H HN 0.422 nan 8.280 nan 0.000 0.581 283 E N 2.528 122.614 120.200 -0.189 0.000 2.366 283 E HA 0.086 4.441 4.350 0.007 0.000 0.266 283 E C 0.337 176.936 176.600 -0.001 0.000 1.051 283 E CA -0.024 56.333 56.400 -0.073 0.000 0.884 283 E CB 1.062 30.698 29.700 -0.106 0.000 1.006 283 E HN 0.429 nan 8.360 nan 0.000 0.417 284 T N -0.119 114.447 114.554 0.019 0.000 2.868 284 T HA 0.069 4.423 4.350 0.007 0.000 0.292 284 T C 1.300 176.006 174.700 0.011 0.000 1.028 284 T CA -0.892 61.220 62.100 0.021 0.000 1.059 284 T CB 0.631 69.511 68.868 0.019 0.000 0.991 284 T HN 0.258 nan 8.240 nan 0.000 0.531 285 L N 0.608 121.841 121.223 0.017 0.000 2.083 285 L HA -0.065 4.279 4.340 0.007 0.000 0.209 285 L C 2.720 179.586 176.870 -0.008 0.000 1.083 285 L CA 1.988 56.833 54.840 0.010 0.000 0.752 285 L CB -1.257 40.817 42.059 0.024 0.000 0.899 285 L HN 0.984 nan 8.230 nan 0.000 0.433 286 E N -0.703 119.492 120.200 -0.009 0.000 2.085 286 E HA -0.218 4.136 4.350 0.007 0.000 0.194 286 E C 1.866 178.457 176.600 -0.014 0.000 0.994 286 E CA 1.954 58.342 56.400 -0.019 0.000 0.801 286 E CB 0.198 29.889 29.700 -0.016 0.000 0.743 286 E HN 0.388 nan 8.360 nan 0.000 0.453 287 T N 1.538 116.088 114.554 -0.007 0.000 2.746 287 T HA -0.138 4.216 4.350 0.007 0.000 0.267 287 T C 1.845 176.534 174.700 -0.018 0.000 1.039 287 T CA 1.148 63.243 62.100 -0.008 0.000 1.142 287 T CB -0.056 68.810 68.868 -0.002 0.000 0.866 287 T HN 0.158 nan 8.240 nan 0.000 0.444 288 I N 0.937 121.495 120.570 -0.020 0.000 2.202 288 I HA -0.058 4.116 4.170 0.007 0.000 0.242 288 I C 2.392 178.495 176.117 -0.023 0.000 1.091 288 I CA 1.150 62.435 61.300 -0.025 0.000 1.368 288 I CB -1.162 36.827 38.000 -0.019 0.000 1.058 288 I HN 0.276 nan 8.210 nan 0.000 0.410 289 I N 1.016 121.573 120.570 -0.022 0.000 2.163 289 I HA -0.344 3.830 4.170 0.007 0.000 0.243 289 I C 2.230 178.336 176.117 -0.019 0.000 1.085 289 I CA 1.345 62.630 61.300 -0.024 0.000 1.347 289 I CB -0.488 37.491 38.000 -0.036 0.000 1.044 289 I HN 0.288 nan 8.210 nan 0.000 0.408 290 N N 0.627 119.317 118.700 -0.018 0.000 2.166 290 N HA -0.202 4.542 4.740 0.007 0.000 0.186 290 N C 1.880 177.385 175.510 -0.010 0.000 1.019 290 N CA 1.133 54.176 53.050 -0.012 0.000 0.856 290 N CB -0.416 38.065 38.487 -0.010 0.000 0.993 290 N HN 0.345 nan 8.380 nan 0.000 0.426 291 R N 0.792 121.283 120.500 -0.015 0.000 2.075 291 R HA 0.026 4.370 4.340 0.007 0.000 0.232 291 R C 2.170 178.463 176.300 -0.012 0.000 1.126 291 R CA 0.736 56.826 56.100 -0.017 0.000 0.963 291 R CB -0.213 30.068 30.300 -0.032 0.000 0.858 291 R HN 0.143 nan 8.270 nan 0.000 0.435 292 L N 0.073 121.288 121.223 -0.013 0.000 2.012 292 L HA -0.190 4.154 4.340 0.007 0.000 0.210 292 L C 2.413 179.289 176.870 0.010 0.000 1.073 292 L CA 1.153 55.991 54.840 -0.003 0.000 0.748 292 L CB -0.387 41.669 42.059 -0.006 0.000 0.891 292 L HN 0.091 nan 8.230 nan 0.000 0.431 293 V N -0.516 119.401 119.914 0.004 0.000 2.453 293 V HA -0.242 3.882 4.120 0.007 0.000 0.247 293 V C 2.409 178.509 176.094 0.010 0.000 1.048 293 V CA 1.524 63.828 62.300 0.008 0.000 1.049 293 V CB -0.327 31.497 31.823 0.002 0.000 0.672 293 V HN 0.465 nan 8.190 nan 0.000 0.457 294 E N 0.611 120.815 120.200 0.008 0.000 2.095 294 E HA -0.307 4.047 4.350 0.007 0.000 0.212 294 E C 1.783 178.393 176.600 0.018 0.000 1.044 294 E CA 2.127 58.534 56.400 0.011 0.000 0.857 294 E CB -0.198 29.508 29.700 0.010 0.000 0.764 294 E HN 0.583 nan 8.360 nan 0.000 0.462 295 A N -0.311 122.523 122.820 0.024 0.000 2.430 295 A HA 0.138 4.462 4.320 0.007 0.000 0.243 295 A C 0.131 177.730 177.584 0.024 0.000 1.254 295 A CA 0.256 52.314 52.037 0.036 0.000 0.914 295 A CB 0.253 19.294 19.000 0.067 0.000 0.998 295 A HN 0.400 nan 8.150 nan 0.000 0.515 296 E N -0.042 120.170 120.200 0.021 0.000 2.210 296 E HA -0.160 4.194 4.350 0.007 0.000 0.201 296 E C -0.203 176.406 176.600 0.014 0.000 1.339 296 E CA 0.481 56.899 56.400 0.030 0.000 0.699 296 E CB -1.430 28.272 29.700 0.002 0.000 1.126 296 E HN 0.824 nan 8.360 nan 0.000 0.355 297 V N -2.336 117.597 119.914 0.032 0.000 2.732 297 V HA 0.451 4.575 4.120 0.007 0.000 0.310 297 V C 0.711 176.893 176.094 0.147 0.000 1.053 297 V CA -0.411 61.874 62.300 -0.025 0.000 0.957 297 V CB 1.732 33.485 31.823 -0.117 0.000 1.018 297 V HN 0.354 nan 8.190 nan 0.000 0.452 298 H N 2.748 121.754 119.070 -0.106 0.000 2.652 298 H HA 0.368 4.929 4.556 0.007 0.000 0.274 298 H C 0.434 175.715 175.328 -0.078 0.000 1.021 298 H CA -0.330 55.668 56.048 -0.084 0.000 1.187 298 H CB 0.602 30.314 29.762 -0.083 0.000 1.505 298 H HN 0.707 nan 8.280 nan 0.000 0.530 299 R N 0.590 121.103 120.500 0.021 0.000 2.712 299 R HA 0.338 4.682 4.340 0.007 0.000 0.272 299 R C -2.309 173.955 176.300 -0.061 0.000 1.032 299 R CA -0.693 55.394 56.100 -0.022 0.000 0.874 299 R CB 1.204 31.494 30.300 -0.018 0.000 1.256 299 R HN 0.019 nan 8.270 nan 0.000 0.468 300 L N 0.631 121.820 121.223 -0.057 0.000 2.371 300 L HA 0.615 4.959 4.340 0.007 0.000 0.262 300 L C -0.414 176.421 176.870 -0.059 0.000 1.006 300 L CA -1.477 53.322 54.840 -0.068 0.000 0.818 300 L CB 2.587 44.603 42.059 -0.071 0.000 1.354 300 L HN 0.343 nan 8.230 nan 0.000 0.415 301 V N 2.417 122.298 119.914 -0.055 0.000 2.406 301 V HA 0.220 4.344 4.120 0.007 0.000 0.272 301 V C 0.154 176.224 176.094 -0.039 0.000 1.043 301 V CA -0.710 61.567 62.300 -0.038 0.000 0.915 301 V CB 1.377 33.190 31.823 -0.016 0.000 0.988 301 V HN 0.395 nan 8.190 nan 0.000 0.466 302 V N 6.771 126.681 119.914 -0.007 0.000 2.470 302 V HA 0.331 4.455 4.120 0.007 0.000 0.276 302 V C 0.287 176.429 176.094 0.079 0.000 1.040 302 V CA -0.017 62.314 62.300 0.051 0.000 1.008 302 V CB 1.052 32.978 31.823 0.171 0.000 0.990 302 V HN 0.775 nan 8.190 nan 0.000 0.477 303 V N 1.894 121.853 119.914 0.076 0.000 3.046 303 V HA 0.830 4.955 4.120 0.007 0.000 0.316 303 V C -0.341 175.902 176.094 0.250 0.000 1.104 303 V CA -0.908 61.466 62.300 0.123 0.000 1.006 303 V CB 2.146 34.010 31.823 0.069 0.000 1.058 303 V HN 0.770 nan 8.190 nan 0.000 0.440 304 D N 1.038 121.560 120.400 0.204 0.000 2.507 304 D HA 0.180 4.824 4.640 0.007 0.000 0.280 304 D C 1.097 177.522 176.300 0.210 0.000 1.219 304 D CA 0.218 54.332 54.000 0.191 0.000 1.085 304 D CB 0.245 41.111 40.800 0.110 0.000 1.134 304 D HN 0.724 nan 8.370 nan 0.000 0.583 305 E N -0.440 119.821 120.200 0.103 0.000 2.338 305 E HA -0.229 4.125 4.350 0.007 0.000 0.197 305 E C 0.490 177.146 176.600 0.093 0.000 1.007 305 E CA 0.842 57.283 56.400 0.069 0.000 0.849 305 E CB -0.497 29.203 29.700 0.001 0.000 0.774 305 E HN 0.423 nan 8.360 nan 0.000 0.506 306 N N 1.141 119.896 118.700 0.092 0.000 2.235 306 N HA -0.014 4.730 4.740 0.007 0.000 0.209 306 N C -0.600 174.963 175.510 0.089 0.000 1.122 306 N CA 0.214 53.310 53.050 0.078 0.000 0.845 306 N CB 0.130 38.650 38.487 0.055 0.000 1.004 306 N HN -0.040 nan 8.380 nan 0.000 0.499 307 D N -0.723 119.750 120.400 0.121 0.000 2.911 307 D HA -0.159 4.485 4.640 0.007 0.000 0.227 307 D C -0.700 175.647 176.300 0.079 0.000 1.164 307 D CA 0.467 54.531 54.000 0.105 0.000 0.782 307 D CB -1.463 39.396 40.800 0.098 0.000 1.094 307 D HN 0.067 nan 8.370 nan 0.000 0.425 308 V N 0.631 120.591 119.914 0.078 0.000 2.607 308 V HA 0.190 4.314 4.120 0.007 0.000 0.289 308 V C 1.205 177.340 176.094 0.068 0.000 1.053 308 V CA -0.771 61.566 62.300 0.061 0.000 0.996 308 V CB 2.000 33.855 31.823 0.054 0.000 0.995 308 V HN -0.057 nan 8.190 nan 0.000 0.476 309 V N 5.354 125.301 119.914 0.054 0.000 2.540 309 V HA 0.061 4.185 4.120 0.007 0.000 0.297 309 V C 1.024 177.164 176.094 0.077 0.000 1.024 309 V CA 0.436 62.769 62.300 0.055 0.000 1.105 309 V CB 0.481 32.325 31.823 0.036 0.000 0.938 309 V HN 0.916 nan 8.190 nan 0.000 0.482 310 K N 2.812 123.276 120.400 0.107 0.000 2.365 310 K HA 0.444 4.768 4.320 0.007 0.000 0.195 310 K C 0.736 177.460 176.600 0.208 0.000 1.079 310 K CA 0.625 57.012 56.287 0.167 0.000 0.979 310 K CB 1.027 33.652 32.500 0.208 0.000 0.929 310 K HN 0.889 nan 8.250 nan 0.000 0.523 311 G N 0.406 109.258 108.800 0.087 0.000 2.340 311 G HA2 0.344 4.308 3.960 0.007 0.000 0.299 311 G HA3 0.344 4.308 3.960 0.007 0.000 0.299 311 G C -1.956 172.840 174.900 -0.172 0.000 1.291 311 G CA -0.779 44.235 45.100 -0.143 0.000 0.841 311 G HN -0.100 nan 8.290 nan 0.000 0.500 312 I N 0.232 120.615 120.570 -0.313 0.000 2.686 312 I HA 0.553 4.727 4.170 0.007 0.000 0.295 312 I C -0.684 175.305 176.117 -0.214 0.000 1.114 312 I CA -0.907 60.280 61.300 -0.187 0.000 1.038 312 I CB 1.765 39.694 38.000 -0.118 0.000 1.238 312 I HN 0.284 nan 8.210 nan 0.000 0.420 313 V N 4.471 124.319 119.914 -0.112 0.000 2.407 313 V HA 0.465 4.589 4.120 0.007 0.000 0.291 313 V C 0.223 176.288 176.094 -0.048 0.000 1.018 313 V CA -0.385 61.872 62.300 -0.071 0.000 0.842 313 V CB 1.721 33.527 31.823 -0.027 0.000 0.996 313 V HN 0.949 nan 8.190 nan 0.000 0.426 314 S N 4.804 120.479 115.700 -0.041 0.000 2.766 314 S HA 0.648 5.122 4.470 0.007 0.000 0.307 314 S C 0.953 175.534 174.600 -0.032 0.000 1.121 314 S CA -0.890 57.294 58.200 -0.028 0.000 0.980 314 S CB 1.467 64.654 63.200 -0.022 0.000 1.159 314 S HN 0.408 nan 8.310 nan 0.000 0.546 315 L N 0.886 122.083 121.223 -0.044 0.000 2.042 315 L HA -0.122 4.222 4.340 0.007 0.000 0.210 315 L C 2.844 179.685 176.870 -0.048 0.000 1.076 315 L CA 1.527 56.328 54.840 -0.065 0.000 0.749 315 L CB -1.089 40.890 42.059 -0.133 0.000 0.893 315 L HN 0.736 nan 8.230 nan 0.000 0.432 316 S N -0.153 115.520 115.700 -0.044 0.000 2.374 316 S HA -0.207 4.267 4.470 0.007 0.000 0.227 316 S C 1.562 176.148 174.600 -0.022 0.000 1.037 316 S CA 1.616 59.796 58.200 -0.033 0.000 1.024 316 S CB -0.353 62.829 63.200 -0.030 0.000 0.861 316 S HN 0.479 nan 8.310 nan 0.000 0.456 317 D N 1.087 121.475 120.400 -0.020 0.000 2.144 317 D HA -0.017 4.627 4.640 0.007 0.000 0.199 317 D C 1.872 178.171 176.300 -0.001 0.000 0.984 317 D CA 0.853 54.848 54.000 -0.009 0.000 0.834 317 D CB -0.287 40.506 40.800 -0.011 0.000 0.955 317 D HN 0.375 nan 8.370 nan 0.000 0.465 318 I N 0.799 121.365 120.570 -0.006 0.000 2.252 318 I HA -0.202 3.972 4.170 0.007 0.000 0.245 318 I C 2.518 178.636 176.117 0.002 0.000 1.102 318 I CA 0.540 61.839 61.300 -0.002 0.000 1.385 318 I CB -0.111 37.884 38.000 -0.008 0.000 1.064 318 I HN -0.054 nan 8.210 nan 0.000 0.414 319 L N -0.006 121.218 121.223 0.002 0.000 2.012 319 L HA -0.286 4.058 4.340 0.007 0.000 0.210 319 L C 2.652 179.522 176.870 0.000 0.000 1.073 319 L CA 1.653 56.501 54.840 0.012 0.000 0.748 319 L CB -0.793 41.264 42.059 -0.002 0.000 0.891 319 L HN 0.337 nan 8.230 nan 0.000 0.431 320 Q N -0.385 119.409 119.800 -0.009 0.000 2.112 320 Q HA -0.254 4.090 4.340 0.007 0.000 0.206 320 Q C 2.369 178.353 176.000 -0.026 0.000 0.987 320 Q CA 1.968 57.763 55.803 -0.015 0.000 0.858 320 Q CB -0.268 28.465 28.738 -0.008 0.000 0.905 320 Q HN 0.590 nan 8.270 nan 0.000 0.420 321 A N 0.721 123.526 122.820 -0.025 0.000 1.841 321 A HA -0.161 4.163 4.320 0.007 0.000 0.214 321 A C 2.006 179.525 177.584 -0.109 0.000 1.195 321 A CA 1.114 53.118 52.037 -0.055 0.000 0.611 321 A CB -0.853 18.131 19.000 -0.025 0.000 0.835 321 A HN 0.346 nan 8.150 nan 0.000 0.443 322 L N 0.342 121.530 121.223 -0.059 0.000 2.357 322 L HA -0.162 4.182 4.340 0.007 0.000 0.220 322 L C 1.845 178.699 176.870 -0.027 0.000 1.123 322 L CA 1.200 56.021 54.840 -0.032 0.000 0.782 322 L CB -0.449 41.672 42.059 0.103 0.000 0.910 322 L HN 0.486 nan 8.230 nan 0.000 0.442 323 V N -3.293 116.591 119.914 -0.049 0.000 3.337 323 V HA 0.559 4.683 4.120 0.007 0.000 0.343 323 V C 0.210 176.246 176.094 -0.096 0.000 1.302 323 V CA 0.400 62.671 62.300 -0.047 0.000 1.268 323 V CB -0.732 31.071 31.823 -0.032 0.000 1.185 323 V HN 0.153 nan 8.190 nan 0.000 0.447 324 L N 0.000 121.111 121.223 -0.187 0.000 2.949 324 L HA 0.000 4.344 4.340 0.007 0.000 0.249 324 L CA 0.000 nan 54.840 nan 0.000 0.813 324 L CB 0.000 nan 42.059 nan 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502