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 3dsh_1_A DATA FIRST_RESID 222 DATA SEQUENCE EQLLPDLLIS PHMLPLTDLE IKFQYRGRPP RALTISNPHG CRLFYSQLEA DATA SEQUENCE TQEQVELFGP ISLEQVRFPS PEDIPSDKQR FYTNQLLDVL DRGLILQLQG DATA SEQUENCE QDLYAIRLCQ CKVFWSGPCA SAHDSCPNPI QREVKTKLFS LEHFLNELIL DATA SEQUENCE FQKGQTNTPP PFEIFFCFGE EWPDRKPREK KLITVQVVPV AARLLLEMFS DATA SEQUENCE GELSWSADDI RLQISNPDLK DRMVEQFKEL HHIWQS 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 222 E HA 0.000 nan 4.350 nan 0.000 0.291 222 E C 0.000 176.636 176.600 0.060 0.000 1.382 222 E CA 0.000 56.439 56.400 0.066 0.000 0.976 222 E CB 0.000 29.739 29.700 0.065 0.000 0.812 223 Q N 1.102 120.929 119.800 0.045 0.000 2.364 223 Q HA 0.075 4.416 4.340 0.001 0.000 0.207 223 Q C 1.898 177.925 176.000 0.044 0.000 0.970 223 Q CA 0.926 56.752 55.803 0.040 0.000 0.888 223 Q CB 0.030 28.787 28.738 0.032 0.000 0.951 223 Q HN 0.375 nan 8.270 nan 0.000 0.469 224 L N -0.285 120.968 121.223 0.049 0.000 2.446 224 L HA -0.025 4.315 4.340 0.001 0.000 0.219 224 L C 1.956 178.865 176.870 0.064 0.000 1.116 224 L CA 0.174 55.045 54.840 0.051 0.000 0.844 224 L CB -0.210 41.877 42.059 0.046 0.000 0.970 224 L HN 0.215 nan 8.230 nan 0.000 0.457 225 L N 0.387 121.658 121.223 0.080 0.000 2.017 225 L HA -0.135 4.206 4.340 0.001 0.000 0.208 225 L C -0.051 176.882 176.870 0.106 0.000 1.073 225 L CA 1.648 56.556 54.840 0.114 0.000 0.745 225 L CB -1.572 40.594 42.059 0.177 0.000 0.894 225 L HN 0.227 nan 8.230 nan 0.000 0.432 226 P HA -0.149 nan 4.420 nan 0.000 0.214 226 P C 0.911 178.247 177.300 0.059 0.000 1.163 226 P CA 1.350 64.489 63.100 0.066 0.000 0.883 226 P CB -0.008 31.721 31.700 0.048 0.000 0.788 227 D N -0.890 119.543 120.400 0.055 0.000 2.158 227 D HA -0.135 4.506 4.640 0.001 0.000 0.197 227 D C 2.001 178.338 176.300 0.061 0.000 0.995 227 D CA 1.024 55.056 54.000 0.054 0.000 0.846 227 D CB -0.739 40.092 40.800 0.052 0.000 0.941 227 D HN 0.146 nan 8.370 nan 0.000 0.456 228 L N -0.285 120.977 121.223 0.065 0.000 2.027 228 L HA -0.094 4.247 4.340 0.001 0.000 0.206 228 L C 2.373 179.261 176.870 0.030 0.000 1.074 228 L CA 0.784 55.665 54.840 0.067 0.000 0.745 228 L CB -0.178 41.922 42.059 0.069 0.000 0.898 228 L HN 0.068 nan 8.230 nan 0.000 0.433 229 L N -1.123 120.125 121.223 0.042 0.000 2.316 229 L HA 0.047 4.387 4.340 0.001 0.000 0.207 229 L C 0.520 177.385 176.870 -0.008 0.000 1.070 229 L CA -0.127 54.729 54.840 0.027 0.000 0.820 229 L CB 0.195 42.330 42.059 0.126 0.000 0.992 229 L HN 0.097 nan 8.230 nan 0.000 0.466 230 I N 1.152 121.734 120.570 0.020 0.000 2.352 230 I HA 0.092 4.263 4.170 0.001 0.000 0.303 230 I C 0.366 176.477 176.117 -0.011 0.000 1.194 230 I CA 0.289 61.599 61.300 0.016 0.000 1.518 230 I CB -0.881 37.142 38.000 0.039 0.000 1.489 230 I HN -0.027 nan 8.210 nan 0.000 0.702 231 S N 6.865 122.525 115.700 -0.066 0.000 2.537 231 S HA 0.556 5.026 4.470 0.001 0.000 0.271 231 S C -2.211 172.323 174.600 -0.108 0.000 1.148 231 S CA -0.930 57.217 58.200 -0.088 0.000 0.868 231 S CB 2.079 65.154 63.200 -0.209 0.000 1.115 231 S HN 0.191 nan 8.310 nan 0.000 0.461 232 P HA -0.105 nan 4.420 nan 0.000 0.220 232 P C 1.144 178.458 177.300 0.024 0.000 1.148 232 P CA 1.137 64.243 63.100 0.010 0.000 0.803 232 P CB -0.476 31.251 31.700 0.045 0.000 0.782 233 H N -2.172 116.908 119.070 0.016 0.000 2.555 233 H HA 0.208 4.764 4.556 0.001 0.000 0.269 233 H C 1.228 176.567 175.328 0.019 0.000 0.988 233 H CA 0.385 56.442 56.048 0.015 0.000 1.178 233 H CB -0.149 29.621 29.762 0.014 0.000 1.373 233 H HN 0.052 nan 8.280 nan 0.000 0.588 234 M N 0.527 119.914 119.600 -0.355 0.000 2.740 234 M HA 0.326 4.806 4.480 0.001 0.000 0.253 234 M C 0.251 176.497 176.300 -0.090 0.000 1.341 234 M CA 0.268 55.428 55.300 -0.234 0.000 1.176 234 M CB 0.815 33.224 32.600 -0.319 0.000 1.310 234 M HN 0.100 nan 8.290 nan 0.000 0.531 235 L N 0.696 121.872 121.223 -0.078 0.000 2.376 235 L HA 0.427 4.767 4.340 0.001 0.000 0.258 235 L C -2.292 174.561 176.870 -0.029 0.000 1.013 235 L CA -1.739 53.078 54.840 -0.038 0.000 0.822 235 L CB 2.398 44.442 42.059 -0.025 0.000 1.388 235 L HN -0.119 nan 8.230 nan 0.000 0.413 236 P HA 0.189 nan 4.420 nan 0.000 0.256 236 P C 0.464 177.747 177.300 -0.028 0.000 1.689 236 P CA -0.155 62.930 63.100 -0.026 0.000 1.124 236 P CB 0.366 32.047 31.700 -0.032 0.000 1.766 237 L N 2.116 123.329 121.223 -0.017 0.000 2.465 237 L HA -0.052 4.289 4.340 0.001 0.000 0.224 237 L C 1.876 178.743 176.870 -0.005 0.000 1.145 237 L CA 1.597 56.433 54.840 -0.007 0.000 0.834 237 L CB -0.684 41.377 42.059 0.003 0.000 0.944 237 L HN 0.333 nan 8.230 nan 0.000 0.451 238 T N -6.487 108.059 114.554 -0.014 0.000 3.040 238 T HA 0.139 4.490 4.350 0.001 0.000 0.266 238 T C 0.279 174.968 174.700 -0.019 0.000 1.005 238 T CA -0.521 61.572 62.100 -0.012 0.000 0.906 238 T CB -0.002 68.855 68.868 -0.018 0.000 1.082 238 T HN -0.088 nan 8.240 nan 0.000 0.531 239 D N 1.938 122.319 120.400 -0.031 0.000 2.312 239 D HA 0.499 5.139 4.640 0.001 0.000 0.252 239 D C -0.532 175.735 176.300 -0.054 0.000 1.150 239 D CA -0.046 53.931 54.000 -0.038 0.000 0.870 239 D CB 0.998 41.771 40.800 -0.044 0.000 1.153 239 D HN 0.382 nan 8.370 nan 0.000 0.457 240 L N 2.181 123.377 121.223 -0.046 0.000 2.362 240 L HA 0.395 4.735 4.340 0.001 0.000 0.275 240 L C 0.360 177.197 176.870 -0.055 0.000 0.998 240 L CA -0.858 53.947 54.840 -0.058 0.000 0.820 240 L CB 1.827 43.861 42.059 -0.042 0.000 1.270 240 L HN 0.154 nan 8.230 nan 0.000 0.415 241 E N 3.807 123.970 120.200 -0.062 0.000 2.227 241 E HA 0.521 4.872 4.350 0.001 0.000 0.282 241 E C -0.963 175.590 176.600 -0.079 0.000 1.015 241 E CA -0.355 56.011 56.400 -0.057 0.000 0.823 241 E CB 2.109 31.785 29.700 -0.042 0.000 1.081 241 E HN 0.398 nan 8.360 nan 0.000 0.396 242 I N 3.231 123.734 120.570 -0.113 0.000 2.439 242 I HA 0.222 4.392 4.170 0.001 0.000 0.285 242 I C -0.410 175.546 176.117 -0.268 0.000 1.021 242 I CA -0.527 60.637 61.300 -0.226 0.000 1.091 242 I CB 1.429 39.255 38.000 -0.290 0.000 1.242 242 I HN 0.241 nan 8.210 nan 0.000 0.439 243 K N 6.915 127.148 120.400 -0.279 0.000 2.367 243 K HA 0.521 4.841 4.320 0.001 0.000 0.263 243 K C -1.277 175.145 176.600 -0.296 0.000 1.000 243 K CA -0.435 55.735 56.287 -0.194 0.000 0.891 243 K CB 0.814 33.261 32.500 -0.087 0.000 1.117 243 K HN 0.262 nan 8.250 nan 0.000 0.443 244 F N 2.537 122.382 119.950 -0.175 0.000 2.384 244 F HA 0.247 4.774 4.527 0.001 0.000 0.338 244 F C 0.375 176.047 175.800 -0.215 0.000 1.103 244 F CA -0.163 57.694 58.000 -0.239 0.000 1.157 244 F CB 1.499 40.272 39.000 -0.378 0.000 1.167 244 F HN 0.469 nan 8.300 nan 0.000 0.529 245 Q N 2.742 122.553 119.800 0.018 0.000 2.275 245 Q HA 0.371 4.711 4.340 0.001 0.000 0.266 245 Q C -2.054 174.029 176.000 0.138 0.000 1.002 245 Q CA -0.563 55.250 55.803 0.018 0.000 0.761 245 Q CB 0.823 29.594 28.738 0.055 0.000 1.255 245 Q HN 0.457 nan 8.270 nan 0.000 0.446 246 Y N 1.554 121.913 120.300 0.097 0.000 2.334 246 Y HA 0.441 4.992 4.550 0.001 0.000 0.328 246 Y C 0.428 176.369 175.900 0.068 0.000 1.130 246 Y CA -1.250 56.897 58.100 0.077 0.000 1.163 246 Y CB 1.083 39.573 38.460 0.050 0.000 1.207 246 Y HN 0.606 nan 8.280 nan 0.000 0.471 247 R N 1.027 121.667 120.500 0.233 0.000 2.486 247 R HA 0.181 4.521 4.340 0.001 0.000 0.303 247 R C 1.057 177.435 176.300 0.131 0.000 0.958 247 R CA 1.453 57.643 56.100 0.151 0.000 1.077 247 R CB -0.450 29.921 30.300 0.118 0.000 0.921 247 R HN 1.031 nan 8.270 nan 0.000 0.406 248 G N 3.645 112.510 108.800 0.107 0.000 2.162 248 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 248 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 248 G C -0.057 174.894 174.900 0.085 0.000 0.976 248 G CA 0.241 45.393 45.100 0.086 0.000 0.655 248 G HN 0.585 nan 8.290 nan 0.000 0.533 249 R N 0.009 120.571 120.500 0.103 0.000 2.720 249 R HA 0.514 4.854 4.340 0.001 0.000 0.272 249 R C -2.629 173.708 176.300 0.061 0.000 0.991 249 R CA -1.942 54.211 56.100 0.088 0.000 1.010 249 R CB 0.790 31.163 30.300 0.121 0.000 1.141 249 R HN 0.035 nan 8.270 nan 0.000 0.494 250 P HA 0.082 nan 4.420 nan 0.000 0.269 250 P C -2.224 175.085 177.300 0.014 0.000 1.215 250 P CA -0.808 62.308 63.100 0.028 0.000 0.780 250 P CB -0.005 31.707 31.700 0.021 0.000 0.898 251 P HA 0.209 nan 4.420 nan 0.000 0.274 251 P C -0.789 176.506 177.300 -0.009 0.000 1.246 251 P CA -0.198 62.902 63.100 -0.001 0.000 0.795 251 P CB 0.798 32.504 31.700 0.010 0.000 1.006 252 R N 0.656 121.152 120.500 -0.008 0.000 2.476 252 R HA 0.694 5.035 4.340 0.001 0.000 0.305 252 R C -1.447 174.889 176.300 0.061 0.000 0.965 252 R CA -0.560 55.544 56.100 0.008 0.000 0.867 252 R CB 1.087 31.365 30.300 -0.037 0.000 1.176 252 R HN 0.570 nan 8.270 nan 0.000 0.447 253 A N 5.244 128.084 122.820 0.033 0.000 2.380 253 A HA 0.793 5.114 4.320 0.001 0.000 0.315 253 A C -1.101 176.496 177.584 0.023 0.000 1.101 253 A CA -0.896 51.152 52.037 0.018 0.000 0.771 253 A CB 1.089 20.085 19.000 -0.007 0.000 1.287 253 A HN 0.771 nan 8.150 nan 0.000 0.436 254 L N -1.776 119.454 121.223 0.012 0.000 2.397 254 L HA 0.951 5.291 4.340 0.001 0.000 0.251 254 L C -0.756 176.106 176.870 -0.013 0.000 1.064 254 L CA -0.745 54.100 54.840 0.008 0.000 0.859 254 L CB 1.948 44.024 42.059 0.029 0.000 1.468 254 L HN 0.446 nan 8.230 nan 0.000 0.411 255 T N 1.990 116.538 114.554 -0.010 0.000 2.824 255 T HA 0.720 5.071 4.350 0.001 0.000 0.282 255 T C -0.481 174.214 174.700 -0.009 0.000 0.993 255 T CA -0.280 61.809 62.100 -0.018 0.000 0.967 255 T CB 1.485 70.342 68.868 -0.018 0.000 0.960 255 T HN 0.670 nan 8.240 nan 0.000 0.441 256 I N 0.106 120.669 120.570 -0.011 0.000 2.648 256 I HA 0.784 4.955 4.170 0.001 0.000 0.304 256 I C 0.550 176.665 176.117 -0.004 0.000 1.009 256 I CA -0.496 60.804 61.300 -0.000 0.000 1.114 256 I CB 2.281 40.287 38.000 0.010 0.000 1.293 256 I HN 0.540 nan 8.210 nan 0.000 0.449 257 S N 1.706 117.407 115.700 0.003 0.000 2.937 257 S HA 0.253 4.723 4.470 0.001 0.000 0.252 257 S C 0.242 174.844 174.600 0.002 0.000 1.022 257 S CA -0.528 57.671 58.200 -0.002 0.000 1.079 257 S CB -0.700 62.496 63.200 -0.006 0.000 1.035 257 S HN 0.774 nan 8.310 nan 0.000 0.594 258 N N 4.305 123.016 118.700 0.019 0.000 2.414 258 N HA 0.101 4.842 4.740 0.001 0.000 0.268 258 N C -1.309 174.204 175.510 0.005 0.000 1.286 258 N CA -1.005 52.066 53.050 0.036 0.000 0.896 258 N CB 1.146 39.679 38.487 0.077 0.000 1.093 258 N HN 0.186 nan 8.380 nan 0.000 0.480 259 P HA -0.086 nan 4.420 nan 0.000 0.229 259 P C 0.574 177.767 177.300 -0.178 0.000 1.160 259 P CA 1.113 64.129 63.100 -0.140 0.000 0.777 259 P CB 0.156 31.728 31.700 -0.213 0.000 0.814 260 H N -0.532 118.546 119.070 0.014 0.000 2.470 260 H HA 0.170 4.726 4.556 0.001 0.000 0.289 260 H C 1.561 176.900 175.328 0.018 0.000 1.033 260 H CA 1.407 57.463 56.048 0.013 0.000 1.331 260 H CB -0.067 29.699 29.762 0.006 0.000 1.414 260 H HN 0.222 nan 8.280 nan 0.000 0.545 261 G N -0.089 108.785 108.800 0.124 0.000 2.396 261 G HA2 -0.108 3.853 3.960 0.001 0.000 0.254 261 G HA3 -0.108 3.853 3.960 0.001 0.000 0.254 261 G C -0.454 174.492 174.900 0.076 0.000 1.248 261 G CA -0.502 44.649 45.100 0.084 0.000 1.033 261 G HN 0.702 nan 8.290 nan 0.000 0.502 262 C N -1.412 117.921 119.300 0.055 0.000 3.285 262 C HA 0.981 5.441 4.460 0.001 0.000 0.320 262 C C -0.370 174.650 174.990 0.050 0.000 1.411 262 C CA -0.818 58.231 59.018 0.051 0.000 1.429 262 C CB 1.673 29.438 27.740 0.042 0.000 1.812 262 C HN 1.354 nan 8.230 nan 0.000 0.454 263 R N 0.905 121.451 120.500 0.077 0.000 2.514 263 R HA 0.699 5.040 4.340 0.001 0.000 0.296 263 R C -1.647 174.799 176.300 0.243 0.000 1.012 263 R CA -0.555 55.610 56.100 0.108 0.000 0.897 263 R CB 1.046 31.363 30.300 0.029 0.000 1.184 263 R HN 0.886 nan 8.270 nan 0.000 0.440 264 L N 6.636 127.992 121.223 0.223 0.000 2.276 264 L HA 0.597 4.938 4.340 0.001 0.000 0.286 264 L C -0.386 176.824 176.870 0.567 0.000 1.061 264 L CA -0.606 54.383 54.840 0.249 0.000 0.807 264 L CB 0.519 42.552 42.059 -0.042 0.000 1.177 264 L HN 0.626 nan 8.230 nan 0.000 0.429 265 F N 2.026 122.189 119.950 0.356 0.000 2.779 265 F HA 0.608 5.135 4.527 0.001 0.000 0.316 265 F C -1.896 174.157 175.800 0.422 0.000 1.164 265 F CA -1.219 57.001 58.000 0.367 0.000 0.924 265 F CB 1.723 40.832 39.000 0.181 0.000 1.348 265 F HN 0.220 nan 8.300 nan 0.000 0.467 266 Y N 1.366 121.626 120.300 -0.066 0.000 2.332 266 Y HA 0.647 5.198 4.550 0.001 0.000 0.325 266 Y C -0.890 174.978 175.900 -0.053 0.000 1.054 266 Y CA -0.336 57.616 58.100 -0.247 0.000 1.119 266 Y CB 1.645 39.981 38.460 -0.207 0.000 1.168 266 Y HN 0.999 nan 8.280 nan 0.000 0.439 267 S N 3.791 119.289 115.700 -0.337 0.000 2.552 267 S HA 0.192 4.663 4.470 0.001 0.000 0.272 267 S C -0.213 174.278 174.600 -0.182 0.000 1.150 267 S CA -0.562 57.590 58.200 -0.078 0.000 0.849 267 S CB 2.025 65.327 63.200 0.170 0.000 1.113 267 S HN 0.780 nan 8.310 nan 0.000 0.458 268 Q N 1.368 121.096 119.800 -0.119 0.000 2.389 268 Q HA 0.374 4.714 4.340 0.001 0.000 0.204 268 Q C -0.076 175.868 176.000 -0.092 0.000 0.944 268 Q CA 0.803 56.540 55.803 -0.109 0.000 0.908 268 Q CB 0.031 28.726 28.738 -0.071 0.000 1.002 268 Q HN 0.661 nan 8.270 nan 0.000 0.493 269 L N 0.996 122.151 121.223 -0.114 0.000 2.357 269 L HA 0.336 4.677 4.340 0.001 0.000 0.273 269 L C 0.156 176.843 176.870 -0.304 0.000 1.080 269 L CA -0.765 53.949 54.840 -0.211 0.000 0.803 269 L CB 0.908 42.790 42.059 -0.295 0.000 1.174 269 L HN -0.022 nan 8.230 nan 0.000 0.443 270 E N 1.325 121.346 120.200 -0.298 0.000 2.204 270 E HA 0.417 4.767 4.350 0.001 0.000 0.276 270 E C -0.334 176.008 176.600 -0.430 0.000 0.974 270 E CA -0.679 55.541 56.400 -0.301 0.000 0.815 270 E CB 1.927 31.534 29.700 -0.154 0.000 1.119 270 E HN 0.646 nan 8.360 nan 0.000 0.393 271 A N 2.556 125.116 122.820 -0.434 0.000 2.567 271 A HA 0.248 4.569 4.320 0.001 0.000 0.240 271 A C 0.557 178.081 177.584 -0.101 0.000 1.053 271 A CA 0.534 52.435 52.037 -0.226 0.000 0.755 271 A CB -0.373 18.507 19.000 -0.200 0.000 0.978 271 A HN 0.637 nan 8.150 nan 0.000 0.507 272 T N -0.414 114.142 114.554 0.003 0.000 2.865 272 T HA 0.473 4.824 4.350 0.001 0.000 0.294 272 T C 0.613 175.323 174.700 0.016 0.000 1.119 272 T CA -0.413 61.687 62.100 0.001 0.000 1.007 272 T CB 1.405 70.280 68.868 0.011 0.000 1.225 272 T HN 0.434 nan 8.240 nan 0.000 0.515 273 Q N 0.596 120.394 119.800 -0.002 0.000 2.084 273 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 273 Q C 2.010 178.011 176.000 0.002 0.000 0.978 273 Q CA 2.184 57.983 55.803 -0.007 0.000 0.844 273 Q CB -0.216 28.514 28.738 -0.014 0.000 0.898 273 Q HN 0.805 nan 8.270 nan 0.000 0.426 274 E N -0.295 119.911 120.200 0.010 0.000 2.418 274 E HA -0.155 4.196 4.350 0.001 0.000 0.197 274 E C 0.322 176.930 176.600 0.013 0.000 1.026 274 E CA 0.682 57.088 56.400 0.009 0.000 0.862 274 E CB -0.025 29.682 29.700 0.010 0.000 0.799 274 E HN 0.561 nan 8.360 nan 0.000 0.518 275 Q N 0.497 120.321 119.800 0.039 0.000 2.155 275 Q HA 0.232 4.572 4.340 0.001 0.000 0.273 275 Q C 1.179 177.183 176.000 0.006 0.000 0.857 275 Q CA -0.179 55.645 55.803 0.036 0.000 1.116 275 Q CB 1.153 29.990 28.738 0.164 0.000 1.209 275 Q HN -0.036 nan 8.270 nan 0.000 0.460 276 V N 0.665 120.576 119.914 -0.005 0.000 2.568 276 V HA -0.245 3.876 4.120 0.001 0.000 0.253 276 V C 2.205 178.263 176.094 -0.061 0.000 1.072 276 V CA 1.700 63.989 62.300 -0.019 0.000 1.084 276 V CB -0.170 31.639 31.823 -0.024 0.000 0.676 276 V HN 0.444 nan 8.190 nan 0.000 0.469 277 E N 0.136 120.285 120.200 -0.085 0.000 2.110 277 E HA -0.155 4.195 4.350 0.001 0.000 0.193 277 E C 2.104 178.595 176.600 -0.183 0.000 0.988 277 E CA 1.284 57.618 56.400 -0.109 0.000 0.804 277 E CB -0.090 29.552 29.700 -0.098 0.000 0.745 277 E HN 0.579 nan 8.360 nan 0.000 0.458 278 L N -1.523 119.512 121.223 -0.313 0.000 2.102 278 L HA -0.016 4.325 4.340 0.001 0.000 0.202 278 L C 1.549 178.036 176.870 -0.637 0.000 1.076 278 L CA 0.763 55.224 54.840 -0.633 0.000 0.761 278 L CB -0.192 41.192 42.059 -1.125 0.000 0.921 278 L HN 0.008 nan 8.230 nan 0.000 0.444 279 F N -0.307 119.603 119.950 -0.067 0.000 2.746 279 F HA 0.494 5.021 4.527 0.001 0.000 0.320 279 F C 1.208 176.934 175.800 -0.122 0.000 1.097 279 F CA -0.195 57.739 58.000 -0.110 0.000 1.195 279 F CB -0.023 38.887 39.000 -0.150 0.000 1.056 279 F HN 0.090 nan 8.300 nan 0.000 0.562 280 G N 1.058 109.874 108.800 0.027 0.000 2.828 280 G HA2 -0.166 3.794 3.960 0.001 0.000 0.463 280 G HA3 -0.166 3.794 3.960 0.001 0.000 0.463 280 G C -2.959 171.931 174.900 -0.017 0.000 1.394 280 G CA -1.446 43.650 45.100 -0.006 0.000 0.862 280 G HN -0.025 nan 8.290 nan 0.000 0.540 281 P HA 0.289 nan 4.420 nan 0.000 0.269 281 P C 1.459 178.711 177.300 -0.079 0.000 1.209 281 P CA 0.042 63.106 63.100 -0.059 0.000 0.776 281 P CB 0.297 31.953 31.700 -0.072 0.000 0.876 282 I N -0.027 120.491 120.570 -0.087 0.000 3.176 282 I HA -0.107 4.064 4.170 0.001 0.000 0.275 282 I C 1.194 177.241 176.117 -0.116 0.000 1.298 282 I CA 1.193 62.438 61.300 -0.092 0.000 1.445 282 I CB -0.616 37.340 38.000 -0.073 0.000 1.075 282 I HN 0.175 nan 8.210 nan 0.000 0.482 283 S N 1.089 116.682 115.700 -0.179 0.000 2.528 283 S HA 0.250 4.720 4.470 0.001 0.000 0.219 283 S C 0.896 175.399 174.600 -0.162 0.000 0.985 283 S CA -0.358 57.675 58.200 -0.278 0.000 0.914 283 S CB -0.602 62.189 63.200 -0.680 0.000 0.776 283 S HN 0.417 nan 8.310 nan 0.000 0.526 284 L N 2.192 123.362 121.223 -0.089 0.000 2.485 284 L HA 0.274 4.615 4.340 0.001 0.000 0.275 284 L C 0.657 177.534 176.870 0.013 0.000 1.207 284 L CA -0.293 54.546 54.840 -0.001 0.000 0.855 284 L CB 0.107 42.162 42.059 -0.007 0.000 1.114 284 L HN 0.184 nan 8.230 nan 0.000 0.485 285 E N 2.696 122.926 120.200 0.050 0.000 2.415 285 E HA -0.039 4.311 4.350 0.001 0.000 0.260 285 E C -0.746 175.897 176.600 0.071 0.000 1.016 285 E CA 0.085 56.517 56.400 0.054 0.000 0.924 285 E CB 0.440 30.174 29.700 0.057 0.000 0.961 285 E HN 0.203 nan 8.360 nan 0.000 0.459 286 Q N 3.509 123.362 119.800 0.088 0.000 2.406 286 Q HA 0.231 4.572 4.340 0.001 0.000 0.242 286 Q C -0.936 175.251 176.000 0.311 0.000 1.036 286 Q CA -0.403 55.518 55.803 0.196 0.000 0.904 286 Q CB 1.020 29.836 28.738 0.129 0.000 1.244 286 Q HN 0.247 nan 8.270 nan 0.000 0.478 287 V N 3.980 124.093 119.914 0.332 0.000 2.334 287 V HA 0.333 4.454 4.120 0.001 0.000 0.281 287 V C 0.458 176.551 176.094 -0.001 0.000 1.016 287 V CA -0.650 61.743 62.300 0.156 0.000 0.832 287 V CB 1.164 33.072 31.823 0.141 0.000 0.999 287 V HN 0.534 nan 8.190 nan 0.000 0.439 288 R N 3.194 123.543 120.500 -0.252 0.000 2.390 288 R HA 0.417 4.758 4.340 0.001 0.000 0.291 288 R C -0.463 175.540 176.300 -0.494 0.000 1.070 288 R CA -0.432 55.350 56.100 -0.530 0.000 1.014 288 R CB 0.744 30.714 30.300 -0.550 0.000 1.007 288 R HN 0.491 nan 8.270 nan 0.000 0.466 289 F N 3.566 123.233 119.950 -0.472 0.000 2.595 289 F HA 0.060 4.588 4.527 0.001 0.000 0.359 289 F C -1.383 174.157 175.800 -0.434 0.000 1.147 289 F CA -1.192 56.403 58.000 -0.675 0.000 1.341 289 F CB -0.123 38.733 39.000 -0.239 0.000 1.104 289 F HN 0.325 nan 8.300 nan 0.000 0.603 290 P HA 0.020 nan 4.420 nan 0.000 0.271 290 P C -0.521 176.869 177.300 0.150 0.000 1.218 290 P CA -0.352 62.637 63.100 -0.185 0.000 0.780 290 P CB 0.710 32.205 31.700 -0.341 0.000 0.901 291 S N 3.027 118.816 115.700 0.147 0.000 2.552 291 S HA 0.072 4.542 4.470 0.001 0.000 0.289 291 S C -1.288 173.411 174.600 0.166 0.000 1.304 291 S CA -0.784 57.522 58.200 0.175 0.000 1.063 291 S CB -0.433 62.831 63.200 0.106 0.000 0.848 291 S HN 0.348 nan 8.310 nan 0.000 0.499 292 P HA 0.149 nan 4.420 nan 0.000 0.257 292 P C 0.569 177.866 177.300 -0.006 0.000 1.325 292 P CA 0.032 63.109 63.100 -0.039 0.000 0.850 292 P CB 0.090 31.616 31.700 -0.289 0.000 1.324 293 E N 0.795 121.010 120.200 0.024 0.000 2.147 293 E HA -0.183 4.167 4.350 0.001 0.000 0.199 293 E C 0.696 177.311 176.600 0.025 0.000 1.005 293 E CA 1.234 57.646 56.400 0.020 0.000 0.810 293 E CB -0.180 29.537 29.700 0.027 0.000 0.736 293 E HN 0.373 nan 8.360 nan 0.000 0.460 294 D N 0.047 120.473 120.400 0.043 0.000 2.328 294 D HA 0.074 4.715 4.640 0.001 0.000 0.221 294 D C 0.259 176.589 176.300 0.051 0.000 1.072 294 D CA 0.117 54.143 54.000 0.043 0.000 0.850 294 D CB 0.130 40.957 40.800 0.046 0.000 0.922 294 D HN 0.165 nan 8.370 nan 0.000 0.516 295 I N 3.559 124.159 120.570 0.050 0.000 2.671 295 I HA -0.049 4.121 4.170 0.001 0.000 0.285 295 I C -0.878 175.257 176.117 0.029 0.000 1.148 295 I CA -0.937 60.389 61.300 0.044 0.000 1.386 295 I CB 0.925 38.931 38.000 0.010 0.000 1.406 295 I HN -0.182 nan 8.210 nan 0.000 0.540 296 P HA -0.099 nan 4.420 nan 0.000 0.219 296 P C 0.665 177.977 177.300 0.021 0.000 1.150 296 P CA 0.629 63.745 63.100 0.025 0.000 0.814 296 P CB 0.191 31.907 31.700 0.027 0.000 0.787 297 S N 0.553 116.269 115.700 0.026 0.000 2.465 297 S HA 0.055 4.526 4.470 0.001 0.000 0.280 297 S C 0.922 175.531 174.600 0.015 0.000 1.232 297 S CA -0.459 57.755 58.200 0.024 0.000 1.066 297 S CB -0.237 62.987 63.200 0.041 0.000 0.929 297 S HN -0.113 nan 8.310 nan 0.000 0.494 298 D N 4.195 124.596 120.400 0.001 0.000 2.123 298 D HA -0.126 4.514 4.640 0.001 0.000 0.196 298 D C 1.753 178.048 176.300 -0.009 0.000 0.992 298 D CA 1.291 55.288 54.000 -0.006 0.000 0.833 298 D CB -0.026 40.757 40.800 -0.029 0.000 0.954 298 D HN 0.693 nan 8.370 nan 0.000 0.455 299 K N 0.463 120.843 120.400 -0.033 0.000 2.057 299 K HA -0.157 4.163 4.320 0.001 0.000 0.206 299 K C 2.089 178.685 176.600 -0.007 0.000 1.050 299 K CA 1.000 57.235 56.287 -0.086 0.000 0.935 299 K CB 0.011 32.469 32.500 -0.069 0.000 0.715 299 K HN 0.067 nan 8.250 nan 0.000 0.439 300 Q N 0.653 120.505 119.800 0.086 0.000 2.084 300 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 300 Q C 2.170 178.216 176.000 0.076 0.000 0.978 300 Q CA 1.549 57.443 55.803 0.151 0.000 0.844 300 Q CB -0.026 28.774 28.738 0.103 0.000 0.898 300 Q HN 0.238 nan 8.270 nan 0.000 0.426 301 R N -0.706 119.806 120.500 0.019 0.000 2.148 301 R HA -0.125 4.215 4.340 0.001 0.000 0.227 301 R C 2.059 178.338 176.300 -0.035 0.000 1.103 301 R CA 1.063 57.139 56.100 -0.040 0.000 0.983 301 R CB -0.242 30.044 30.300 -0.023 0.000 0.874 301 R HN 0.324 nan 8.270 nan 0.000 0.451 302 F N -0.042 119.817 119.950 -0.150 0.000 2.075 302 F HA -0.229 4.299 4.527 0.001 0.000 0.297 302 F C 1.379 177.081 175.800 -0.163 0.000 1.113 302 F CA 1.519 59.403 58.000 -0.194 0.000 1.218 302 F CB -0.348 38.481 39.000 -0.284 0.000 0.984 302 F HN -0.025 nan 8.300 nan 0.000 0.472 303 Y N 0.711 121.033 120.300 0.037 0.000 2.181 303 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 303 Y C 2.736 178.521 175.900 -0.191 0.000 1.146 303 Y CA 1.797 59.850 58.100 -0.077 0.000 1.164 303 Y CB -1.514 36.961 38.460 0.024 0.000 0.982 303 Y HN 0.039 nan 8.280 nan 0.000 0.515 304 T N -0.056 114.473 114.554 -0.042 0.000 2.746 304 T HA -0.172 4.178 4.350 0.001 0.000 0.267 304 T C 1.797 176.309 174.700 -0.312 0.000 1.039 304 T CA 1.432 63.401 62.100 -0.219 0.000 1.142 304 T CB -0.331 68.330 68.868 -0.346 0.000 0.866 304 T HN 0.317 nan 8.240 nan 0.000 0.444 305 N N 1.300 119.816 118.700 -0.308 0.000 2.149 305 N HA -0.082 4.658 4.740 0.001 0.000 0.188 305 N C 2.045 177.376 175.510 -0.299 0.000 1.019 305 N CA 0.993 53.852 53.050 -0.319 0.000 0.857 305 N CB -0.245 38.081 38.487 -0.269 0.000 0.997 305 N HN 0.565 nan 8.380 nan 0.000 0.426 306 Q N 0.216 119.817 119.800 -0.332 0.000 2.124 306 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 306 Q C 2.129 178.037 176.000 -0.153 0.000 0.977 306 Q CA 0.846 56.497 55.803 -0.253 0.000 0.850 306 Q CB -0.036 28.555 28.738 -0.245 0.000 0.901 306 Q HN 0.402 nan 8.270 nan 0.000 0.429 307 L N 0.025 121.154 121.223 -0.155 0.000 2.095 307 L HA -0.138 4.202 4.340 0.001 0.000 0.204 307 L C 2.254 179.003 176.870 -0.201 0.000 1.080 307 L CA 0.707 55.470 54.840 -0.129 0.000 0.759 307 L CB -0.307 41.684 42.059 -0.114 0.000 0.914 307 L HN 0.233 nan 8.230 nan 0.000 0.439 308 L N -0.281 120.750 121.223 -0.319 0.000 2.131 308 L HA -0.222 4.119 4.340 0.001 0.000 0.210 308 L C 2.051 178.842 176.870 -0.132 0.000 1.092 308 L CA 0.971 55.569 54.840 -0.404 0.000 0.759 308 L CB -0.486 41.097 42.059 -0.793 0.000 0.903 308 L HN 0.275 nan 8.230 nan 0.000 0.435 309 D N -0.060 120.278 120.400 -0.104 0.000 2.263 309 D HA -0.122 4.519 4.640 0.001 0.000 0.208 309 D C 1.469 177.778 176.300 0.016 0.000 0.971 309 D CA 0.856 54.846 54.000 -0.016 0.000 0.867 309 D CB 0.261 41.032 40.800 -0.049 0.000 0.929 309 D HN 0.228 nan 8.370 nan 0.000 0.492 310 V N -1.293 118.618 119.914 -0.005 0.000 3.099 310 V HA 0.343 4.463 4.120 0.001 0.000 0.356 310 V C 0.925 177.050 176.094 0.051 0.000 1.364 310 V CA -0.165 62.154 62.300 0.031 0.000 1.229 310 V CB -0.057 31.781 31.823 0.025 0.000 1.227 310 V HN 0.055 nan 8.190 nan 0.000 0.493 311 L N -0.240 121.013 121.223 0.049 0.000 3.014 311 L HA 0.372 4.712 4.340 0.001 0.000 0.263 311 L C 1.365 178.365 176.870 0.216 0.000 1.207 311 L CA 0.179 55.062 54.840 0.071 0.000 1.017 311 L CB 0.436 42.401 42.059 -0.157 0.000 1.360 311 L HN 0.270 nan 8.230 nan 0.000 0.560 312 D N 0.404 120.947 120.400 0.237 0.000 2.123 312 D HA -0.173 4.468 4.640 0.001 0.000 0.196 312 D C 2.069 178.637 176.300 0.445 0.000 0.992 312 D CA 1.287 55.491 54.000 0.341 0.000 0.833 312 D CB 0.174 41.165 40.800 0.319 0.000 0.954 312 D HN 0.203 nan 8.370 nan 0.000 0.455 313 R N -0.131 120.589 120.500 0.365 0.000 2.161 313 R HA 0.257 4.598 4.340 0.001 0.000 0.213 313 R C 1.128 177.581 176.300 0.255 0.000 1.055 313 R CA 0.578 56.876 56.100 0.330 0.000 0.996 313 R CB 0.086 30.449 30.300 0.105 0.000 0.901 313 R HN 0.190 nan 8.270 nan 0.000 0.456 314 G N 1.050 110.019 108.800 0.281 0.000 2.760 314 G HA2 -0.226 3.735 3.960 0.001 0.000 0.246 314 G HA3 -0.226 3.735 3.960 0.001 0.000 0.246 314 G C -1.367 173.674 174.900 0.236 0.000 1.359 314 G CA -0.617 44.678 45.100 0.324 0.000 0.861 314 G HN 0.142 nan 8.290 nan 0.000 0.541 315 L N 0.169 121.541 121.223 0.249 0.000 2.319 315 L HA 0.782 5.122 4.340 0.001 0.000 0.281 315 L C 0.136 177.044 176.870 0.064 0.000 1.005 315 L CA -0.830 54.092 54.840 0.136 0.000 0.828 315 L CB 1.195 43.347 42.059 0.155 0.000 1.227 315 L HN 0.587 nan 8.230 nan 0.000 0.415 316 I N 5.917 126.505 120.570 0.030 0.000 2.395 316 I HA 0.274 4.445 4.170 0.001 0.000 0.289 316 I C -0.600 175.520 176.117 0.004 0.000 1.023 316 I CA -0.246 61.068 61.300 0.022 0.000 1.350 316 I CB 0.942 38.955 38.000 0.021 0.000 1.409 316 I HN 0.478 nan 8.210 nan 0.000 0.507 317 L N 7.405 128.637 121.223 0.014 0.000 2.316 317 L HA 0.443 4.784 4.340 0.001 0.000 0.280 317 L C -0.435 176.473 176.870 0.063 0.000 1.006 317 L CA -0.503 54.356 54.840 0.031 0.000 0.836 317 L CB 1.323 43.390 42.059 0.014 0.000 1.221 317 L HN 0.602 nan 8.230 nan 0.000 0.418 318 Q N 4.097 123.956 119.800 0.098 0.000 2.356 318 Q HA 0.669 5.010 4.340 0.001 0.000 0.270 318 Q C -1.665 174.428 176.000 0.154 0.000 1.058 318 Q CA -0.862 55.006 55.803 0.107 0.000 0.802 318 Q CB 2.543 31.332 28.738 0.084 0.000 1.303 318 Q HN 0.552 nan 8.270 nan 0.000 0.444 319 L N 2.528 123.824 121.223 0.122 0.000 2.305 319 L HA 0.350 4.690 4.340 0.001 0.000 0.281 319 L C -0.246 176.705 176.870 0.135 0.000 1.085 319 L CA -0.173 54.749 54.840 0.136 0.000 0.813 319 L CB 1.398 43.508 42.059 0.085 0.000 1.157 319 L HN 0.730 nan 8.230 nan 0.000 0.436 320 Q N 2.264 122.182 119.800 0.197 0.000 2.363 320 Q HA 0.455 4.795 4.340 0.001 0.000 0.265 320 Q C 0.492 176.574 176.000 0.137 0.000 1.032 320 Q CA 0.324 56.214 55.803 0.145 0.000 0.746 320 Q CB 1.472 30.310 28.738 0.166 0.000 1.237 320 Q HN 0.802 nan 8.270 nan 0.000 0.475 321 G N 2.770 111.618 108.800 0.080 0.000 2.629 321 G HA2 -0.393 3.568 3.960 0.001 0.000 0.313 321 G HA3 -0.393 3.568 3.960 0.001 0.000 0.313 321 G C 0.366 175.310 174.900 0.074 0.000 1.217 321 G CA 0.714 45.853 45.100 0.066 0.000 0.994 321 G HN 0.561 nan 8.290 nan 0.000 0.549 322 Q N 1.535 121.379 119.800 0.074 0.000 2.179 322 Q HA 0.323 4.664 4.340 0.001 0.000 0.213 322 Q C -0.427 175.623 176.000 0.082 0.000 0.833 322 Q CA 0.203 56.053 55.803 0.078 0.000 0.990 322 Q CB 0.519 29.294 28.738 0.060 0.000 1.132 322 Q HN 0.570 nan 8.270 nan 0.000 0.493 323 D N 0.000 120.454 120.400 0.089 0.000 2.175 323 D HA 0.301 4.941 4.640 0.001 0.000 0.248 323 D C -0.836 175.518 176.300 0.090 0.000 1.047 323 D CA -0.479 53.541 54.000 0.033 0.000 0.883 323 D CB 1.596 42.398 40.800 0.004 0.000 1.180 323 D HN 0.022 nan 8.370 nan 0.000 0.438 324 L N 2.594 123.827 121.223 0.017 0.000 2.322 324 L HA 0.426 4.766 4.340 0.001 0.000 0.281 324 L C -1.655 175.137 176.870 -0.130 0.000 1.014 324 L CA -0.471 54.408 54.840 0.065 0.000 0.815 324 L CB 0.812 42.949 42.059 0.130 0.000 1.247 324 L HN 0.248 nan 8.230 nan 0.000 0.421 325 Y N 3.043 123.359 120.300 0.026 0.000 2.485 325 Y HA 0.781 5.331 4.550 0.001 0.000 0.345 325 Y C 0.178 176.055 175.900 -0.038 0.000 0.998 325 Y CA -0.603 57.487 58.100 -0.017 0.000 1.059 325 Y CB 2.137 40.592 38.460 -0.009 0.000 1.234 325 Y HN 0.730 nan 8.280 nan 0.000 0.461 326 A N 3.389 126.243 122.820 0.057 0.000 2.312 326 A HA 0.834 5.154 4.320 0.001 0.000 0.326 326 A C -0.988 176.606 177.584 0.017 0.000 1.172 326 A CA -0.604 51.428 52.037 -0.007 0.000 0.821 326 A CB 0.324 19.257 19.000 -0.112 0.000 1.166 326 A HN 0.710 nan 8.150 nan 0.000 0.493 327 I N 2.262 122.833 120.570 0.002 0.000 2.476 327 I HA 0.306 4.476 4.170 0.001 0.000 0.281 327 I C 0.204 176.318 176.117 -0.005 0.000 1.040 327 I CA -0.371 60.929 61.300 -0.001 0.000 1.094 327 I CB 1.443 39.444 38.000 0.002 0.000 1.219 327 I HN 0.784 nan 8.210 nan 0.000 0.450 328 R N 5.368 125.860 120.500 -0.013 0.000 2.298 328 R HA 0.300 4.641 4.340 0.001 0.000 0.310 328 R C -0.296 176.012 176.300 0.012 0.000 1.068 328 R CA -0.298 55.803 56.100 0.001 0.000 0.957 328 R CB 0.888 31.175 30.300 -0.021 0.000 1.003 328 R HN 0.553 nan 8.270 nan 0.000 0.454 329 L N 4.696 125.940 121.223 0.036 0.000 2.642 329 L HA 0.161 4.502 4.340 0.001 0.000 0.233 329 L C 0.455 177.349 176.870 0.040 0.000 1.077 329 L CA 0.388 55.242 54.840 0.022 0.000 0.879 329 L CB -0.609 41.462 42.059 0.021 0.000 1.151 329 L HN 0.747 nan 8.230 nan 0.000 0.495 330 C N -1.244 118.107 119.300 0.084 0.000 2.657 330 C HA 0.176 4.636 4.460 0.001 0.000 0.404 330 C C 1.967 176.999 174.990 0.070 0.000 1.291 330 C CA -0.556 58.526 59.018 0.106 0.000 2.218 330 C CB 0.367 28.208 27.740 0.169 0.000 2.687 330 C HN 0.601 nan 8.230 nan 0.000 0.634 331 Q N 0.313 120.152 119.800 0.065 0.000 2.172 331 Q HA -0.049 4.291 4.340 0.001 0.000 0.200 331 Q C 1.244 177.277 176.000 0.054 0.000 0.964 331 Q CA 0.765 56.596 55.803 0.046 0.000 0.855 331 Q CB 0.039 28.802 28.738 0.041 0.000 0.918 331 Q HN 0.945 nan 8.270 nan 0.000 0.444 332 C N 2.913 122.257 119.300 0.075 0.000 2.538 332 C HA 0.009 4.469 4.460 0.001 0.000 0.408 332 C C 0.201 175.242 174.990 0.085 0.000 1.421 332 C CA -0.196 58.880 59.018 0.096 0.000 1.642 332 C CB -0.584 27.238 27.740 0.136 0.000 2.553 332 C HN 0.311 nan 8.230 nan 0.000 0.604 333 K N 3.845 124.293 120.400 0.080 0.000 2.295 333 K HA 0.465 4.786 4.320 0.001 0.000 0.270 333 K C -0.573 175.986 176.600 -0.067 0.000 1.011 333 K CA -0.244 56.029 56.287 -0.024 0.000 0.953 333 K CB 0.735 33.221 32.500 -0.024 0.000 0.956 333 K HN 0.558 nan 8.250 nan 0.000 0.477 334 V N 3.945 123.688 119.914 -0.285 0.000 2.531 334 V HA 0.416 4.537 4.120 0.001 0.000 0.301 334 V C -0.884 175.027 176.094 -0.305 0.000 1.034 334 V CA -0.849 61.263 62.300 -0.313 0.000 0.865 334 V CB 0.691 32.290 31.823 -0.373 0.000 0.995 334 V HN 0.537 nan 8.190 nan 0.000 0.424 335 F N 4.136 124.150 119.950 0.107 0.000 2.538 335 F HA 0.855 5.382 4.527 0.001 0.000 0.325 335 F C -0.142 175.935 175.800 0.462 0.000 1.066 335 F CA -0.417 57.770 58.000 0.311 0.000 0.946 335 F CB 2.034 41.219 39.000 0.307 0.000 1.199 335 F HN 0.683 nan 8.300 nan 0.000 0.473 336 W N -0.102 121.442 121.300 0.408 0.000 3.025 336 W HA 0.777 5.438 4.660 0.001 0.000 0.343 336 W C -2.104 174.643 176.519 0.381 0.000 1.246 336 W CA -1.345 56.155 57.345 0.259 0.000 1.178 336 W CB 1.208 30.637 29.460 -0.050 0.000 1.463 336 W HN 0.389 nan 8.180 nan 0.000 0.578 337 S N -0.028 115.831 115.700 0.265 0.000 2.541 337 S HA 0.888 5.358 4.470 0.001 0.000 0.280 337 S C -0.293 174.347 174.600 0.065 0.000 1.112 337 S CA 0.232 58.466 58.200 0.056 0.000 0.925 337 S CB 1.935 65.389 63.200 0.423 0.000 1.067 337 S HN 1.205 nan 8.310 nan 0.000 0.479 338 G N 2.281 111.031 108.800 -0.083 0.000 2.315 338 G HA2 0.380 4.341 3.960 0.001 0.000 0.294 338 G HA3 0.380 4.341 3.960 0.001 0.000 0.294 338 G C -2.974 172.014 174.900 0.147 0.000 1.300 338 G CA -0.652 44.547 45.100 0.166 0.000 0.843 338 G HN 0.397 nan 8.290 nan 0.000 0.527 339 P HA 0.070 nan 4.420 nan 0.000 0.216 339 P C 1.513 178.929 177.300 0.194 0.000 1.150 339 P CA 1.310 64.562 63.100 0.253 0.000 0.837 339 P CB 0.197 32.164 31.700 0.446 0.000 0.786 340 C N -1.548 117.918 119.300 0.276 0.000 2.754 340 C HA 0.533 4.993 4.460 0.001 0.000 0.276 340 C C 1.322 176.415 174.990 0.172 0.000 1.264 340 C CA -0.858 58.283 59.018 0.206 0.000 1.700 340 C CB -1.849 26.015 27.740 0.206 0.000 1.885 340 C HN 0.177 nan 8.230 nan 0.000 0.607 341 A N 0.940 123.711 122.820 -0.083 0.000 2.407 341 A HA 0.473 4.794 4.320 0.001 0.000 0.248 341 A C 0.556 178.011 177.584 -0.216 0.000 1.082 341 A CA 0.304 52.045 52.037 -0.494 0.000 0.785 341 A CB 0.235 18.546 19.000 -1.148 0.000 1.020 341 A HN 0.380 nan 8.150 nan 0.000 0.489 342 S N -0.183 115.421 115.700 -0.161 0.000 2.572 342 S HA 0.426 4.896 4.470 0.001 0.000 0.279 342 S C 0.551 175.141 174.600 -0.016 0.000 1.341 342 S CA 0.432 58.596 58.200 -0.059 0.000 1.043 342 S CB 0.732 63.905 63.200 -0.045 0.000 0.887 342 S HN 1.433 nan 8.310 nan 0.000 0.516 343 A N 2.828 125.668 122.820 0.033 0.000 3.253 343 A HA 0.366 4.686 4.320 0.001 0.000 0.290 343 A C 0.349 177.990 177.584 0.096 0.000 0.950 343 A CA -0.508 51.545 52.037 0.027 0.000 0.986 343 A CB -0.145 18.843 19.000 -0.020 0.000 1.104 343 A HN 0.940 nan 8.150 nan 0.000 0.481 344 H N -2.180 116.853 119.070 -0.062 0.000 3.205 344 H HA 0.291 4.848 4.556 0.001 0.000 0.252 344 H C -0.773 174.526 175.328 -0.050 0.000 1.015 344 H CA 0.400 56.420 56.048 -0.047 0.000 1.192 344 H CB 0.578 30.320 29.762 -0.034 0.000 1.474 344 H HN 0.350 nan 8.280 nan 0.000 0.484 345 D N -0.234 119.842 120.400 -0.540 0.000 2.758 345 D HA 0.305 4.946 4.640 0.001 0.000 0.279 345 D C 0.058 176.213 176.300 -0.243 0.000 1.111 345 D CA -0.615 53.114 54.000 -0.451 0.000 1.109 345 D CB 2.059 42.494 40.800 -0.609 0.000 1.428 345 D HN 0.032 nan 8.370 nan 0.000 0.586 346 S N -0.841 114.735 115.700 -0.206 0.000 2.578 346 S HA 0.165 4.635 4.470 0.001 0.000 0.228 346 S C 0.747 175.239 174.600 -0.180 0.000 1.022 346 S CA -0.356 57.736 58.200 -0.181 0.000 0.967 346 S CB -0.114 62.990 63.200 -0.160 0.000 0.914 346 S HN 0.605 nan 8.310 nan 0.000 0.515 347 C N 2.027 121.237 119.300 -0.151 0.000 2.705 347 C HA 0.549 5.009 4.460 0.001 0.000 0.311 347 C C -2.250 172.681 174.990 -0.097 0.000 1.576 347 C CA -1.870 57.080 59.018 -0.114 0.000 2.161 347 C CB -1.423 26.274 27.740 -0.071 0.000 2.032 347 C HN 0.203 nan 8.230 nan 0.000 0.616 348 P HA 0.188 nan 4.420 nan 0.000 0.270 348 P C -0.724 176.688 177.300 0.187 0.000 1.223 348 P CA 0.361 63.498 63.100 0.061 0.000 0.785 348 P CB 0.231 31.984 31.700 0.089 0.000 0.923 349 N N 1.339 120.230 118.700 0.319 0.000 2.841 349 N HA 0.274 5.015 4.740 0.001 0.000 0.257 349 N C -2.717 172.990 175.510 0.329 0.000 1.396 349 N CA -2.412 50.762 53.050 0.207 0.000 0.823 349 N CB 0.379 38.831 38.487 -0.058 0.000 1.162 349 N HN 0.158 nan 8.380 nan 0.000 0.503 350 P HA 0.233 nan 4.420 nan 0.000 0.278 350 P C -0.123 177.185 177.300 0.013 0.000 1.238 350 P CA -0.230 62.711 63.100 -0.266 0.000 0.794 350 P CB 1.503 32.975 31.700 -0.379 0.000 0.955 351 I N 2.957 123.511 120.570 -0.026 0.000 2.371 351 I HA 0.084 4.255 4.170 0.001 0.000 0.290 351 I C 1.102 177.202 176.117 -0.029 0.000 1.028 351 I CA -0.494 60.832 61.300 0.042 0.000 1.345 351 I CB 0.486 38.475 38.000 -0.019 0.000 1.407 351 I HN 0.173 nan 8.210 nan 0.000 0.501 352 Q N 5.770 125.579 119.800 0.015 0.000 2.313 352 Q HA 0.136 4.476 4.340 0.001 0.000 0.266 352 Q C -0.047 175.949 176.000 -0.007 0.000 0.989 352 Q CA -0.173 55.632 55.803 0.003 0.000 0.890 352 Q CB 0.668 29.422 28.738 0.027 0.000 1.200 352 Q HN 0.442 nan 8.270 nan 0.000 0.396 353 R N 1.949 122.440 120.500 -0.014 0.000 2.522 353 R HA -0.080 4.260 4.340 0.001 0.000 0.284 353 R C -0.053 176.243 176.300 -0.008 0.000 1.032 353 R CA 0.788 56.881 56.100 -0.012 0.000 1.049 353 R CB 0.129 30.422 30.300 -0.011 0.000 0.956 353 R HN 0.727 nan 8.270 nan 0.000 0.422 354 E N 0.457 120.651 120.200 -0.009 0.000 3.628 354 E HA -0.189 4.161 4.350 0.001 0.000 0.309 354 E C -1.043 175.553 176.600 -0.007 0.000 0.839 354 E CA 0.705 57.098 56.400 -0.012 0.000 1.123 354 E CB -1.122 28.567 29.700 -0.017 0.000 1.568 354 E HN 0.273 nan 8.360 nan 0.000 0.440 355 V N 1.520 121.435 119.914 0.002 0.000 2.334 355 V HA 0.162 4.282 4.120 0.001 0.000 0.281 355 V C 0.400 176.510 176.094 0.027 0.000 1.016 355 V CA -0.624 61.684 62.300 0.014 0.000 0.832 355 V CB 1.566 33.405 31.823 0.026 0.000 0.999 355 V HN 0.084 nan 8.190 nan 0.000 0.439 356 K N 3.071 123.484 120.400 0.022 0.000 2.430 356 K HA 0.131 4.452 4.320 0.001 0.000 0.280 356 K C -0.195 176.502 176.600 0.163 0.000 1.063 356 K CA 0.405 56.723 56.287 0.052 0.000 1.071 356 K CB 0.180 32.642 32.500 -0.063 0.000 0.899 356 K HN 0.751 nan 8.250 nan 0.000 0.473 357 T N 5.382 120.045 114.554 0.182 0.000 2.809 357 T HA 0.135 4.485 4.350 0.001 0.000 0.296 357 T C -0.554 174.165 174.700 0.032 0.000 1.015 357 T CA -0.648 61.519 62.100 0.112 0.000 0.954 357 T CB 0.942 69.797 68.868 -0.021 0.000 0.950 357 T HN 0.455 nan 8.240 nan 0.000 0.450 358 K N 3.886 124.272 120.400 -0.023 0.000 2.412 358 K HA 0.235 4.555 4.320 0.001 0.000 0.284 358 K C 0.466 176.913 176.600 -0.256 0.000 1.046 358 K CA -0.149 55.861 56.287 -0.461 0.000 0.999 358 K CB 0.300 32.575 32.500 -0.375 0.000 0.941 358 K HN 0.556 nan 8.250 nan 0.000 0.474 359 L N 4.530 125.572 121.223 -0.302 0.000 2.425 359 L HA 0.280 4.621 4.340 0.001 0.000 0.215 359 L C 0.204 177.180 176.870 0.177 0.000 1.065 359 L CA -0.149 54.605 54.840 -0.143 0.000 0.842 359 L CB 0.170 42.106 42.059 -0.205 0.000 1.033 359 L HN 0.562 nan 8.230 nan 0.000 0.474 360 F N -0.484 119.413 119.950 -0.088 0.000 2.635 360 F HA 0.482 5.010 4.527 0.001 0.000 0.314 360 F C -0.962 174.817 175.800 -0.034 0.000 1.119 360 F CA -0.869 57.129 58.000 -0.003 0.000 1.000 360 F CB 1.758 40.764 39.000 0.009 0.000 1.278 360 F HN -0.329 nan 8.300 nan 0.000 0.446 361 S N 6.160 121.341 115.700 -0.864 0.000 2.596 361 S HA 0.397 4.868 4.470 0.001 0.000 0.318 361 S C 0.219 174.282 174.600 -0.895 0.000 1.097 361 S CA -0.622 57.200 58.200 -0.630 0.000 1.080 361 S CB 1.313 64.357 63.200 -0.260 0.000 0.991 361 S HN 0.889 nan 8.310 nan 0.000 0.471 362 L N 5.395 126.303 121.223 -0.524 0.000 2.109 362 L HA 0.145 4.485 4.340 0.001 0.000 0.207 362 L C 2.348 179.211 176.870 -0.012 0.000 1.086 362 L CA 2.225 56.959 54.840 -0.175 0.000 0.760 362 L CB -0.599 41.517 42.059 0.095 0.000 0.910 362 L HN 0.953 nan 8.230 nan 0.000 0.437 363 E N -1.201 118.981 120.200 -0.030 0.000 2.049 363 E HA -0.359 3.991 4.350 0.001 0.000 0.198 363 E C 2.233 178.842 176.600 0.014 0.000 1.007 363 E CA 1.776 58.182 56.400 0.010 0.000 0.809 363 E CB -0.519 29.190 29.700 0.016 0.000 0.749 363 E HN 0.722 nan 8.360 nan 0.000 0.450 364 H N -0.764 118.252 119.070 -0.090 0.000 2.357 364 H HA -0.158 4.398 4.556 0.001 0.000 0.301 364 H C 2.114 177.409 175.328 -0.056 0.000 1.082 364 H CA 1.629 57.630 56.048 -0.079 0.000 1.342 364 H CB -0.275 29.430 29.762 -0.096 0.000 1.389 364 H HN 0.328 nan 8.280 nan 0.000 0.511 365 F N 1.183 120.993 119.950 -0.235 0.000 2.120 365 F HA -0.258 4.270 4.527 0.001 0.000 0.300 365 F C 2.401 178.092 175.800 -0.180 0.000 1.095 365 F CA 1.461 59.366 58.000 -0.159 0.000 1.249 365 F CB -0.495 38.507 39.000 0.003 0.000 0.995 365 F HN 0.202 nan 8.300 nan 0.000 0.480 366 L N 1.041 122.210 121.223 -0.091 0.000 2.072 366 L HA -0.152 4.189 4.340 0.001 0.000 0.205 366 L C 2.026 178.712 176.870 -0.306 0.000 1.079 366 L CA 1.696 56.402 54.840 -0.224 0.000 0.752 366 L CB -1.319 40.714 42.059 -0.043 0.000 0.906 366 L HN 0.077 nan 8.230 nan 0.000 0.436 367 N N 0.040 118.597 118.700 -0.238 0.000 2.069 367 N HA -0.196 4.545 4.740 0.001 0.000 0.191 367 N C 1.764 177.103 175.510 -0.285 0.000 1.031 367 N CA 1.478 54.396 53.050 -0.221 0.000 0.852 367 N CB -0.282 38.101 38.487 -0.173 0.000 1.018 367 N HN 0.400 nan 8.380 nan 0.000 0.423 368 E N 0.770 120.716 120.200 -0.423 0.000 2.077 368 E HA -0.104 4.247 4.350 0.001 0.000 0.193 368 E C 2.030 178.430 176.600 -0.333 0.000 0.989 368 E CA 0.271 56.447 56.400 -0.374 0.000 0.800 368 E CB -0.466 28.968 29.700 -0.444 0.000 0.746 368 E HN 0.182 nan 8.360 nan 0.000 0.452 369 L N 1.231 122.133 121.223 -0.535 0.000 2.043 369 L HA -0.174 4.166 4.340 0.001 0.000 0.212 369 L C 2.184 178.883 176.870 -0.286 0.000 1.075 369 L CA 1.449 55.980 54.840 -0.515 0.000 0.752 369 L CB -0.631 40.901 42.059 -0.879 0.000 0.891 369 L HN 0.086 nan 8.230 nan 0.000 0.432 370 I N -1.282 119.115 120.570 -0.288 0.000 2.226 370 I HA -0.334 3.836 4.170 0.001 0.000 0.245 370 I C 2.309 178.423 176.117 -0.005 0.000 1.100 370 I CA 1.232 62.483 61.300 -0.082 0.000 1.374 370 I CB -0.257 37.715 38.000 -0.047 0.000 1.057 370 I HN 0.270 nan 8.210 nan 0.000 0.413 371 L N -0.737 120.467 121.223 -0.033 0.000 2.056 371 L HA -0.200 4.140 4.340 0.001 0.000 0.207 371 L C 2.579 179.478 176.870 0.049 0.000 1.078 371 L CA 1.134 55.974 54.840 0.000 0.000 0.749 371 L CB -0.751 41.298 42.059 -0.017 0.000 0.901 371 L HN 0.180 nan 8.230 nan 0.000 0.433 372 F N 1.824 121.719 119.950 -0.092 0.000 2.065 372 F HA -0.355 4.173 4.527 0.001 0.000 0.298 372 F C 2.778 178.569 175.800 -0.016 0.000 1.112 372 F CA 2.324 60.287 58.000 -0.061 0.000 1.212 372 F CB -0.423 38.522 39.000 -0.091 0.000 0.975 372 F HN 0.148 nan 8.300 nan 0.000 0.476 373 Q N 0.473 120.274 119.800 0.001 0.000 2.167 373 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 373 Q C 1.859 177.809 176.000 -0.084 0.000 0.970 373 Q CA 1.932 57.709 55.803 -0.044 0.000 0.855 373 Q CB -0.436 28.450 28.738 0.246 0.000 0.911 373 Q HN 0.428 nan 8.270 nan 0.000 0.438 374 K N -0.679 119.695 120.400 -0.042 0.000 2.432 374 K HA 0.095 4.416 4.320 0.001 0.000 0.196 374 K C 0.771 177.318 176.600 -0.089 0.000 1.038 374 K CA 0.539 56.796 56.287 -0.050 0.000 0.986 374 K CB 0.051 32.539 32.500 -0.020 0.000 0.782 374 K HN 0.516 nan 8.250 nan 0.000 0.485 375 G N 1.546 110.264 108.800 -0.136 0.000 2.143 375 G HA2 -0.354 3.607 3.960 0.001 0.000 0.249 375 G HA3 -0.354 3.607 3.960 0.001 0.000 0.249 375 G C 0.604 175.460 174.900 -0.073 0.000 0.981 375 G CA 0.614 45.628 45.100 -0.143 0.000 0.665 375 G HN 0.448 nan 8.290 nan 0.000 0.528 376 Q N 0.271 120.046 119.800 -0.042 0.000 2.230 376 Q HA 0.107 4.447 4.340 0.001 0.000 0.202 376 Q C 1.241 177.246 176.000 0.008 0.000 0.963 376 Q CA 1.746 57.539 55.803 -0.016 0.000 0.866 376 Q CB 0.045 28.777 28.738 -0.010 0.000 0.931 376 Q HN 0.788 nan 8.270 nan 0.000 0.452 377 T N -2.275 112.302 114.554 0.039 0.000 2.893 377 T HA 0.354 4.704 4.350 0.001 0.000 0.291 377 T C 0.062 174.851 174.700 0.148 0.000 1.028 377 T CA -0.973 61.180 62.100 0.087 0.000 0.995 377 T CB 1.415 70.349 68.868 0.110 0.000 1.051 377 T HN -0.069 nan 8.240 nan 0.000 0.470 378 N N 1.187 119.969 118.700 0.138 0.000 2.398 378 N HA 0.099 4.839 4.740 0.001 0.000 0.188 378 N C 0.374 176.071 175.510 0.312 0.000 1.122 378 N CA 0.286 53.447 53.050 0.185 0.000 0.866 378 N CB 0.283 38.825 38.487 0.092 0.000 0.970 378 N HN 0.904 nan 8.380 nan 0.000 0.462 379 T N -0.085 114.606 114.554 0.229 0.000 2.767 379 T HA 0.464 4.814 4.350 0.001 0.000 0.284 379 T C -2.824 171.747 174.700 -0.216 0.000 0.973 379 T CA -2.039 60.093 62.100 0.054 0.000 0.996 379 T CB 2.165 71.034 68.868 0.002 0.000 0.927 379 T HN -0.109 nan 8.240 nan 0.000 0.456 380 P HA 0.305 nan 4.420 nan 0.000 0.275 380 P C -2.517 174.488 177.300 -0.491 0.000 1.227 380 P CA -1.686 60.715 63.100 -1.164 0.000 0.781 380 P CB -0.369 30.822 31.700 -0.848 0.000 0.906 381 P HA 0.219 nan 4.420 nan 0.000 0.275 381 P C -2.437 174.937 177.300 0.124 0.000 1.227 381 P CA -1.575 61.414 63.100 -0.185 0.000 0.781 381 P CB -0.597 30.833 31.700 -0.451 0.000 0.906 382 P HA 0.185 nan 4.420 nan 0.000 0.282 382 P C -0.428 177.087 177.300 0.359 0.000 1.249 382 P CA -0.233 62.936 63.100 0.115 0.000 0.806 382 P CB 0.540 32.271 31.700 0.052 0.000 0.984 383 F N -1.238 118.801 119.950 0.147 0.000 2.876 383 F HA 0.448 4.976 4.527 0.001 0.000 0.344 383 F C 0.503 176.163 175.800 -0.234 0.000 1.029 383 F CA -0.602 57.319 58.000 -0.133 0.000 1.154 383 F CB -0.046 38.656 39.000 -0.497 0.000 1.040 383 F HN 0.177 nan 8.300 nan 0.000 0.576 384 E N 2.565 122.502 120.200 -0.438 0.000 2.313 384 E HA 0.445 4.795 4.350 0.001 0.000 0.276 384 E C -0.856 175.703 176.600 -0.069 0.000 1.031 384 E CA -0.453 55.814 56.400 -0.221 0.000 0.857 384 E CB 0.945 30.478 29.700 -0.279 0.000 1.040 384 E HN 0.380 nan 8.360 nan 0.000 0.408 385 I N 4.797 125.346 120.570 -0.036 0.000 2.377 385 I HA 0.281 4.452 4.170 0.001 0.000 0.293 385 I C -0.745 175.298 176.117 -0.124 0.000 0.987 385 I CA -0.777 60.496 61.300 -0.044 0.000 1.185 385 I CB 1.094 39.031 38.000 -0.104 0.000 1.341 385 I HN 0.478 nan 8.210 nan 0.000 0.455 386 F N 7.335 127.118 119.950 -0.278 0.000 2.449 386 F HA 0.627 5.154 4.527 0.001 0.000 0.342 386 F C -1.416 174.144 175.800 -0.400 0.000 1.127 386 F CA -0.666 57.168 58.000 -0.277 0.000 0.975 386 F CB 0.785 39.664 39.000 -0.200 0.000 1.146 386 F HN 0.139 nan 8.300 nan 0.000 0.444 387 F N 5.409 125.052 119.950 -0.512 0.000 2.469 387 F HA 0.499 5.026 4.527 0.001 0.000 0.332 387 F C -0.149 175.272 175.800 -0.632 0.000 1.103 387 F CA -0.975 56.810 58.000 -0.357 0.000 0.979 387 F CB 1.453 40.333 39.000 -0.200 0.000 1.137 387 F HN 0.526 nan 8.300 nan 0.000 0.463 388 C N 4.985 124.197 119.300 -0.147 0.000 2.345 388 C HA 0.663 5.124 4.460 0.001 0.000 0.323 388 C C -0.777 174.247 174.990 0.057 0.000 1.276 388 C CA -0.976 58.030 59.018 -0.020 0.000 1.543 388 C CB -1.031 26.784 27.740 0.125 0.000 2.211 388 C HN 0.620 nan 8.230 nan 0.000 0.493 389 F N 5.117 125.184 119.950 0.195 0.000 2.391 389 F HA 0.557 5.085 4.527 0.001 0.000 0.359 389 F C 1.374 177.272 175.800 0.164 0.000 1.122 389 F CA 1.041 59.151 58.000 0.184 0.000 1.120 389 F CB 1.276 40.334 39.000 0.097 0.000 1.142 389 F HN 1.001 nan 8.300 nan 0.000 0.483 390 G N 2.039 111.031 108.800 0.320 0.000 2.175 390 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 390 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 390 G C -0.078 174.941 174.900 0.198 0.000 0.982 390 G CA -0.201 45.045 45.100 0.242 0.000 0.641 390 G HN 0.562 nan 8.290 nan 0.000 0.527 391 E N -0.242 120.072 120.200 0.190 0.000 2.408 391 E HA 0.420 4.771 4.350 0.001 0.000 0.275 391 E C -0.697 175.704 176.600 -0.332 0.000 0.935 391 E CA -0.906 55.489 56.400 -0.009 0.000 0.775 391 E CB 1.633 31.344 29.700 0.018 0.000 1.277 391 E HN 0.358 nan 8.360 nan 0.000 0.455 392 E N 1.352 121.204 120.200 -0.580 0.000 2.383 392 E HA 0.151 4.501 4.350 0.001 0.000 0.264 392 E C -0.950 175.431 176.600 -0.365 0.000 1.050 392 E CA 0.143 55.889 56.400 -1.091 0.000 0.896 392 E CB 1.187 30.516 29.700 -0.619 0.000 0.982 392 E HN 0.305 nan 8.360 nan 0.000 0.424 393 W N 3.586 124.598 121.300 -0.479 0.000 3.707 393 W HA 0.226 4.886 4.660 0.001 0.000 0.294 393 W C -3.108 173.439 176.519 0.046 0.000 1.248 393 W CA -1.918 55.395 57.345 -0.054 0.000 1.217 393 W CB 1.475 31.046 29.460 0.185 0.000 1.306 393 W HN 0.350 nan 8.180 nan 0.000 0.532 394 P HA 0.167 nan 4.420 nan 0.000 0.271 394 P C -0.862 176.037 177.300 -0.668 0.000 1.244 394 P CA 0.641 62.978 63.100 -1.271 0.000 0.793 394 P CB 1.049 32.191 31.700 -0.930 0.000 0.984 395 D N -0.852 119.137 120.400 -0.685 0.000 2.623 395 D HA 0.128 4.768 4.640 0.001 0.000 0.241 395 D C 0.834 176.957 176.300 -0.295 0.000 1.241 395 D CA -0.556 53.231 54.000 -0.355 0.000 0.788 395 D CB 1.479 42.163 40.800 -0.194 0.000 1.413 395 D HN 0.114 nan 8.370 nan 0.000 0.429 396 R N 1.004 121.395 120.500 -0.182 0.000 2.096 396 R HA -0.107 4.233 4.340 0.001 0.000 0.240 396 R C 0.560 176.804 176.300 -0.094 0.000 1.139 396 R CA 1.068 57.090 56.100 -0.130 0.000 0.952 396 R CB -0.119 30.128 30.300 -0.089 0.000 0.854 396 R HN 0.152 nan 8.270 nan 0.000 0.436 397 K N 1.513 121.878 120.400 -0.057 0.000 2.202 397 K HA 0.126 4.446 4.320 0.001 0.000 0.264 397 K C -2.229 174.412 176.600 0.068 0.000 1.010 397 K CA -1.601 54.690 56.287 0.006 0.000 0.940 397 K CB 0.454 32.967 32.500 0.022 0.000 0.983 397 K HN -0.051 nan 8.250 nan 0.000 0.475 398 P HA 0.012 nan 4.420 nan 0.000 0.274 398 P C -0.344 177.089 177.300 0.221 0.000 1.231 398 P CA -0.148 63.030 63.100 0.130 0.000 0.790 398 P CB 0.872 32.619 31.700 0.079 0.000 0.951 399 R N 1.606 122.266 120.500 0.267 0.000 2.152 399 R HA -0.154 4.187 4.340 0.001 0.000 0.232 399 R C 0.950 177.341 176.300 0.152 0.000 1.117 399 R CA 1.473 57.700 56.100 0.211 0.000 0.981 399 R CB -0.642 29.686 30.300 0.047 0.000 0.870 399 R HN 0.265 nan 8.270 nan 0.000 0.451 400 E N 0.942 121.215 120.200 0.122 0.000 2.333 400 E HA -0.079 4.272 4.350 0.001 0.000 0.198 400 E C 1.161 177.822 176.600 0.102 0.000 1.007 400 E CA 1.158 57.618 56.400 0.101 0.000 0.845 400 E CB 0.133 29.880 29.700 0.078 0.000 0.766 400 E HN 0.420 nan 8.360 nan 0.000 0.507 401 K N -0.046 120.419 120.400 0.108 0.000 2.353 401 K HA 0.084 4.404 4.320 0.001 0.000 0.195 401 K C -0.198 176.461 176.600 0.097 0.000 1.031 401 K CA -0.096 56.246 56.287 0.092 0.000 1.079 401 K CB 0.560 33.104 32.500 0.073 0.000 0.857 401 K HN -0.125 nan 8.250 nan 0.000 0.535 402 K N 1.839 122.315 120.400 0.128 0.000 2.416 402 K HA 0.034 4.354 4.320 0.001 0.000 0.283 402 K C 1.200 177.874 176.600 0.124 0.000 1.037 402 K CA 0.180 56.545 56.287 0.130 0.000 0.995 402 K CB 0.702 33.299 32.500 0.160 0.000 0.938 402 K HN 0.060 nan 8.250 nan 0.000 0.475 403 L N 2.281 123.565 121.223 0.102 0.000 2.046 403 L HA -0.055 4.285 4.340 0.001 0.000 0.208 403 L C 0.825 177.796 176.870 0.168 0.000 1.077 403 L CA 1.324 56.221 54.840 0.095 0.000 0.747 403 L CB -0.074 42.008 42.059 0.039 0.000 0.896 403 L HN 0.503 nan 8.230 nan 0.000 0.432 404 I N -0.250 120.447 120.570 0.212 0.000 2.497 404 I HA 0.212 4.382 4.170 0.001 0.000 0.284 404 I C -0.487 175.829 176.117 0.331 0.000 1.060 404 I CA -0.313 61.196 61.300 0.348 0.000 1.071 404 I CB 1.809 39.995 38.000 0.311 0.000 1.216 404 I HN 0.007 nan 8.210 nan 0.000 0.442 405 T N 2.540 117.236 114.554 0.237 0.000 2.916 405 T HA 0.840 5.191 4.350 0.001 0.000 0.292 405 T C -0.744 173.975 174.700 0.033 0.000 1.055 405 T CA -0.826 61.285 62.100 0.018 0.000 1.009 405 T CB 2.538 71.228 68.868 -0.297 0.000 1.118 405 T HN 0.149 nan 8.240 nan 0.000 0.497 406 V N 1.892 121.763 119.914 -0.072 0.000 2.686 406 V HA 0.540 4.660 4.120 0.001 0.000 0.306 406 V C -0.632 175.379 176.094 -0.140 0.000 1.065 406 V CA -0.840 61.397 62.300 -0.106 0.000 0.894 406 V CB 1.743 33.548 31.823 -0.029 0.000 1.004 406 V HN 1.070 nan 8.190 nan 0.000 0.424 407 Q N 3.518 123.233 119.800 -0.143 0.000 2.316 407 Q HA 0.754 5.095 4.340 0.001 0.000 0.264 407 Q C -1.974 173.996 176.000 -0.050 0.000 0.987 407 Q CA -0.457 55.309 55.803 -0.062 0.000 0.852 407 Q CB 2.251 30.987 28.738 -0.004 0.000 1.287 407 Q HN 0.559 nan 8.270 nan 0.000 0.448 408 V N 4.198 124.113 119.914 0.003 0.000 2.487 408 V HA 0.422 4.543 4.120 0.001 0.000 0.298 408 V C -0.626 175.456 176.094 -0.020 0.000 1.028 408 V CA -0.722 61.579 62.300 0.002 0.000 0.860 408 V CB 1.882 33.767 31.823 0.103 0.000 0.991 408 V HN 0.650 nan 8.190 nan 0.000 0.427 409 V N 7.293 127.189 119.914 -0.030 0.000 2.409 409 V HA 0.410 4.530 4.120 0.001 0.000 0.291 409 V C -2.446 173.566 176.094 -0.137 0.000 1.020 409 V CA -2.117 60.172 62.300 -0.017 0.000 0.848 409 V CB 2.323 34.191 31.823 0.075 0.000 0.990 409 V HN 0.741 nan 8.190 nan 0.000 0.430 410 P HA 0.147 nan 4.420 nan 0.000 0.273 410 P C 0.978 178.060 177.300 -0.363 0.000 1.319 410 P CA 0.095 62.985 63.100 -0.350 0.000 0.885 410 P CB 0.915 32.245 31.700 -0.616 0.000 1.015 411 V N 3.746 123.520 119.914 -0.234 0.000 2.392 411 V HA -0.318 3.802 4.120 0.001 0.000 0.249 411 V C 2.413 178.357 176.094 -0.250 0.000 1.059 411 V CA 2.607 64.773 62.300 -0.223 0.000 1.051 411 V CB -1.453 30.293 31.823 -0.128 0.000 0.658 411 V HN 0.530 nan 8.190 nan 0.000 0.455 412 A N -0.011 122.690 122.820 -0.198 0.000 1.948 412 A HA -0.174 4.147 4.320 0.001 0.000 0.220 412 A C 2.416 179.865 177.584 -0.224 0.000 1.177 412 A CA 2.277 54.226 52.037 -0.147 0.000 0.636 412 A CB -0.667 18.289 19.000 -0.073 0.000 0.815 412 A HN 0.601 nan 8.150 nan 0.000 0.449 413 A N -0.530 122.019 122.820 -0.451 0.000 1.872 413 A HA -0.100 4.221 4.320 0.001 0.000 0.214 413 A C 2.238 179.365 177.584 -0.762 0.000 1.187 413 A CA 1.558 53.115 52.037 -0.801 0.000 0.614 413 A CB -0.507 17.685 19.000 -1.347 0.000 0.826 413 A HN 0.539 nan 8.150 nan 0.000 0.442 414 R N -0.825 119.050 120.500 -1.041 0.000 2.083 414 R HA -0.159 4.182 4.340 0.001 0.000 0.237 414 R C 1.870 177.998 176.300 -0.287 0.000 1.137 414 R CA 1.655 57.240 56.100 -0.858 0.000 0.951 414 R CB -0.424 29.439 30.300 -0.728 0.000 0.851 414 R HN 0.364 nan 8.270 nan 0.000 0.434 415 L N 0.969 122.074 121.223 -0.196 0.000 2.043 415 L HA -0.202 4.139 4.340 0.001 0.000 0.212 415 L C 2.292 179.192 176.870 0.050 0.000 1.075 415 L CA 1.589 56.397 54.840 -0.053 0.000 0.752 415 L CB -0.884 41.147 42.059 -0.048 0.000 0.891 415 L HN 0.308 nan 8.230 nan 0.000 0.432 416 L N -1.728 119.546 121.223 0.084 0.000 2.109 416 L HA -0.198 4.142 4.340 0.001 0.000 0.207 416 L C 2.402 179.460 176.870 0.312 0.000 1.086 416 L CA 0.422 55.413 54.840 0.252 0.000 0.760 416 L CB -0.375 41.857 42.059 0.289 0.000 0.910 416 L HN 0.258 nan 8.230 nan 0.000 0.437 417 L N 0.001 121.376 121.223 0.253 0.000 2.046 417 L HA -0.216 4.124 4.340 0.001 0.000 0.208 417 L C 2.300 179.318 176.870 0.247 0.000 1.077 417 L CA 1.808 56.800 54.840 0.253 0.000 0.747 417 L CB -0.492 41.732 42.059 0.275 0.000 0.896 417 L HN 0.216 nan 8.230 nan 0.000 0.432 418 E N -0.879 119.424 120.200 0.171 0.000 2.051 418 E HA -0.287 4.063 4.350 0.001 0.000 0.192 418 E C 2.197 178.889 176.600 0.153 0.000 0.991 418 E CA 1.670 58.155 56.400 0.142 0.000 0.799 418 E CB -0.293 29.457 29.700 0.082 0.000 0.748 418 E HN 0.575 nan 8.360 nan 0.000 0.449 419 M N -0.017 119.686 119.600 0.172 0.000 2.065 419 M HA -0.206 4.274 4.480 0.001 0.000 0.259 419 M C 1.767 178.138 176.300 0.118 0.000 1.069 419 M CA 1.728 57.107 55.300 0.132 0.000 1.110 419 M CB -0.085 32.609 32.600 0.158 0.000 1.328 419 M HN 0.074 nan 8.290 nan 0.000 0.405 420 F N -0.309 119.686 119.950 0.076 0.000 2.206 420 F HA -0.135 4.393 4.527 0.001 0.000 0.298 420 F C 2.552 178.398 175.800 0.078 0.000 1.090 420 F CA 1.294 59.339 58.000 0.074 0.000 1.323 420 F CB -0.312 38.741 39.000 0.089 0.000 1.028 420 F HN 0.166 nan 8.300 nan 0.000 0.492 421 S N -0.415 115.454 115.700 0.281 0.000 2.399 421 S HA -0.117 4.354 4.470 0.001 0.000 0.231 421 S C 2.119 176.781 174.600 0.104 0.000 1.022 421 S CA 1.148 59.468 58.200 0.200 0.000 0.983 421 S CB -0.718 62.616 63.200 0.223 0.000 0.803 421 S HN 0.461 nan 8.310 nan 0.000 0.480 422 G N 0.932 109.782 108.800 0.082 0.000 3.181 422 G HA2 0.114 4.075 3.960 0.001 0.000 0.219 422 G HA3 0.114 4.075 3.960 0.001 0.000 0.219 422 G C -0.039 174.863 174.900 0.004 0.000 1.182 422 G CA -0.181 44.943 45.100 0.040 0.000 0.791 422 G HN 0.325 nan 8.290 nan 0.000 0.537 423 E N 0.904 121.096 120.200 -0.013 0.000 2.145 423 E HA 0.371 4.721 4.350 0.001 0.000 0.262 423 E C -0.285 176.299 176.600 -0.026 0.000 0.883 423 E CA -0.311 56.062 56.400 -0.046 0.000 0.748 423 E CB 1.994 31.616 29.700 -0.130 0.000 1.140 423 E HN 0.135 nan 8.360 nan 0.000 0.417 424 L N 0.832 122.047 121.223 -0.014 0.000 2.416 424 L HA 0.437 4.777 4.340 0.001 0.000 0.263 424 L C 0.781 177.645 176.870 -0.010 0.000 1.065 424 L CA -0.853 53.978 54.840 -0.015 0.000 0.798 424 L CB 1.223 43.279 42.059 -0.004 0.000 1.267 424 L HN 0.346 nan 8.230 nan 0.000 0.467 425 S N 0.128 115.808 115.700 -0.033 0.000 2.586 425 S HA 0.125 4.596 4.470 0.001 0.000 0.274 425 S C 0.837 175.436 174.600 -0.001 0.000 1.281 425 S CA -0.781 57.387 58.200 -0.054 0.000 1.035 425 S CB 0.779 63.889 63.200 -0.150 0.000 0.962 425 S HN 0.755 nan 8.310 nan 0.000 0.512 426 W N 4.146 125.434 121.300 -0.020 0.000 2.418 426 W HA -0.024 4.636 4.660 0.001 0.000 0.292 426 W C 1.232 177.743 176.519 -0.014 0.000 1.213 426 W CA 1.164 58.499 57.345 -0.016 0.000 1.283 426 W CB -1.353 28.098 29.460 -0.014 0.000 1.119 426 W HN 0.768 nan 8.180 nan 0.000 0.542 427 S N 1.690 116.761 115.700 -1.049 0.000 2.398 427 S HA 0.296 4.767 4.470 0.001 0.000 0.220 427 S C 1.577 175.876 174.600 -0.502 0.000 1.046 427 S CA 0.470 57.959 58.200 -1.184 0.000 0.953 427 S CB -1.003 61.275 63.200 -1.537 0.000 0.856 427 S HN 0.234 nan 8.310 nan 0.000 0.506 428 A N 2.874 125.470 122.820 -0.373 0.000 3.037 428 A HA 0.350 4.670 4.320 0.001 0.000 0.272 428 A C -0.827 176.668 177.584 -0.148 0.000 1.723 428 A CA -0.523 51.382 52.037 -0.221 0.000 1.413 428 A CB -0.685 18.204 19.000 -0.184 0.000 1.112 428 A HN 0.254 nan 8.150 nan 0.000 0.606 429 D N 1.160 121.487 120.400 -0.122 0.000 2.359 429 D HA 0.116 4.756 4.640 0.001 0.000 0.250 429 D C 0.132 176.397 176.300 -0.058 0.000 1.264 429 D CA 0.490 54.449 54.000 -0.070 0.000 0.911 429 D CB 1.190 41.965 40.800 -0.041 0.000 1.056 429 D HN 0.533 nan 8.370 nan 0.000 0.499 430 D N 1.475 121.841 120.400 -0.056 0.000 2.342 430 D HA 0.140 4.780 4.640 0.001 0.000 0.221 430 D C -0.114 176.164 176.300 -0.037 0.000 1.101 430 D CA -0.041 53.927 54.000 -0.053 0.000 0.837 430 D CB 0.261 41.022 40.800 -0.066 0.000 0.938 430 D HN 0.340 nan 8.370 nan 0.000 0.508 431 I N 1.470 122.023 120.570 -0.028 0.000 2.362 431 I HA 0.373 4.543 4.170 0.001 0.000 0.289 431 I C -0.274 175.837 176.117 -0.011 0.000 0.994 431 I CA -0.839 60.450 61.300 -0.017 0.000 1.158 431 I CB 1.272 39.265 38.000 -0.012 0.000 1.315 431 I HN -0.264 nan 8.210 nan 0.000 0.451 432 R N 7.474 127.969 120.500 -0.008 0.000 2.352 432 R HA 0.491 4.831 4.340 0.001 0.000 0.304 432 R C -0.700 175.599 176.300 -0.001 0.000 1.104 432 R CA -0.781 55.316 56.100 -0.005 0.000 0.991 432 R CB 1.158 31.454 30.300 -0.007 0.000 1.140 432 R HN 0.592 nan 8.270 nan 0.000 0.540 433 L N 2.670 123.894 121.223 0.001 0.000 2.461 433 L HA 0.110 4.450 4.340 0.001 0.000 0.272 433 L C 0.643 177.515 176.870 0.004 0.000 1.197 433 L CA 0.131 54.973 54.840 0.004 0.000 0.836 433 L CB 0.394 42.457 42.059 0.006 0.000 1.105 433 L HN 0.174 nan 8.230 nan 0.000 0.477 434 Q N 5.053 124.856 119.800 0.005 0.000 2.394 434 Q HA 0.583 4.924 4.340 0.001 0.000 0.259 434 Q C -0.847 175.157 176.000 0.006 0.000 1.021 434 Q CA -0.036 55.770 55.803 0.005 0.000 0.805 434 Q CB 2.249 30.990 28.738 0.005 0.000 1.226 434 Q HN 0.510 nan 8.270 nan 0.000 0.476 435 I N 1.057 121.631 120.570 0.006 0.000 2.548 435 I HA 0.209 4.380 4.170 0.001 0.000 0.287 435 I C 0.008 176.129 176.117 0.006 0.000 1.103 435 I CA -0.581 60.723 61.300 0.007 0.000 1.049 435 I CB 2.230 40.234 38.000 0.007 0.000 1.232 435 I HN 0.282 nan 8.210 nan 0.000 0.429 436 S N 4.043 119.747 115.700 0.007 0.000 2.576 436 S HA 0.159 4.630 4.470 0.001 0.000 0.272 436 S C 0.213 174.817 174.600 0.006 0.000 1.352 436 S CA -0.497 57.707 58.200 0.006 0.000 1.021 436 S CB 0.186 63.390 63.200 0.007 0.000 0.887 436 S HN 0.494 nan 8.310 nan 0.000 0.542 437 N N 2.879 121.582 118.700 0.005 0.000 2.479 437 N HA 0.198 4.938 4.740 0.001 0.000 0.257 437 N C -2.372 173.141 175.510 0.006 0.000 1.232 437 N CA -1.019 52.034 53.050 0.005 0.000 0.920 437 N CB -0.257 38.232 38.487 0.004 0.000 1.105 437 N HN 0.369 nan 8.380 nan 0.000 0.444 438 P HA 0.101 nan 4.420 nan 0.000 0.276 438 P C -0.571 176.733 177.300 0.007 0.000 1.235 438 P CA -0.279 62.826 63.100 0.008 0.000 0.772 438 P CB 0.594 32.298 31.700 0.007 0.000 0.871 439 D N 1.992 122.397 120.400 0.009 0.000 2.506 439 D HA 0.104 4.744 4.640 0.001 0.000 0.272 439 D C 1.422 177.727 176.300 0.008 0.000 1.214 439 D CA -0.731 53.274 54.000 0.008 0.000 1.067 439 D CB 0.205 41.010 40.800 0.009 0.000 1.117 439 D HN 0.139 nan 8.370 nan 0.000 0.578 440 L N -0.873 120.355 121.223 0.007 0.000 2.131 440 L HA -0.121 4.219 4.340 0.001 0.000 0.210 440 L C 2.218 179.096 176.870 0.013 0.000 1.092 440 L CA 1.183 56.026 54.840 0.005 0.000 0.759 440 L CB -0.473 41.588 42.059 0.003 0.000 0.903 440 L HN 0.340 nan 8.230 nan 0.000 0.435 441 K N -0.071 120.342 120.400 0.022 0.000 2.057 441 K HA -0.154 4.166 4.320 0.001 0.000 0.207 441 K C 1.716 178.342 176.600 0.043 0.000 1.049 441 K CA 1.435 57.744 56.287 0.037 0.000 0.931 441 K CB -0.190 32.331 32.500 0.035 0.000 0.714 441 K HN 0.224 nan 8.250 nan 0.000 0.440 442 D N 0.707 121.125 120.400 0.030 0.000 2.123 442 D HA -0.142 4.498 4.640 0.001 0.000 0.196 442 D C 1.959 178.276 176.300 0.028 0.000 0.992 442 D CA 1.145 55.164 54.000 0.031 0.000 0.833 442 D CB -0.092 40.721 40.800 0.021 0.000 0.954 442 D HN 0.173 nan 8.370 nan 0.000 0.455 443 R N -0.131 120.377 120.500 0.013 0.000 2.096 443 R HA -0.010 4.330 4.340 0.001 0.000 0.235 443 R C 2.513 178.800 176.300 -0.022 0.000 1.127 443 R CA 0.925 57.023 56.100 -0.004 0.000 0.968 443 R CB -0.176 30.116 30.300 -0.013 0.000 0.861 443 R HN 0.230 nan 8.270 nan 0.000 0.440 444 M N -0.110 119.481 119.600 -0.015 0.000 2.117 444 M HA -0.157 4.323 4.480 0.001 0.000 0.262 444 M C 2.276 178.594 176.300 0.030 0.000 1.065 444 M CA 1.383 56.644 55.300 -0.064 0.000 1.114 444 M CB -0.155 32.451 32.600 0.009 0.000 1.361 444 M HN -0.015 nan 8.290 nan 0.000 0.408 445 V N 0.380 120.386 119.914 0.153 0.000 2.255 445 V HA -0.254 3.867 4.120 0.001 0.000 0.247 445 V C 2.349 178.537 176.094 0.156 0.000 1.051 445 V CA 1.787 64.222 62.300 0.225 0.000 1.018 445 V CB -0.776 31.124 31.823 0.128 0.000 0.641 445 V HN 0.425 nan 8.190 nan 0.000 0.445 446 E N -0.102 120.142 120.200 0.074 0.000 2.118 446 E HA -0.280 4.070 4.350 0.001 0.000 0.195 446 E C 2.203 178.828 176.600 0.042 0.000 0.992 446 E CA 1.591 58.022 56.400 0.052 0.000 0.804 446 E CB -0.296 29.419 29.700 0.024 0.000 0.741 446 E HN 0.633 nan 8.360 nan 0.000 0.458 447 Q N 0.008 119.795 119.800 -0.022 0.000 2.172 447 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 447 Q C 1.893 177.866 176.000 -0.044 0.000 0.964 447 Q CA 1.132 56.887 55.803 -0.081 0.000 0.855 447 Q CB -0.461 28.162 28.738 -0.192 0.000 0.918 447 Q HN 0.289 nan 8.270 nan 0.000 0.444 448 F N 0.247 120.219 119.950 0.038 0.000 2.186 448 F HA -0.111 4.416 4.527 0.001 0.000 0.299 448 F C 2.056 177.907 175.800 0.085 0.000 1.090 448 F CA 1.020 59.047 58.000 0.046 0.000 1.307 448 F CB 0.081 39.090 39.000 0.016 0.000 1.019 448 F HN 0.066 nan 8.300 nan 0.000 0.489 449 K N -0.094 120.461 120.400 0.258 0.000 2.057 449 K HA -0.215 4.105 4.320 0.001 0.000 0.206 449 K C 1.913 178.656 176.600 0.238 0.000 1.050 449 K CA 1.533 57.946 56.287 0.212 0.000 0.935 449 K CB -0.231 32.350 32.500 0.135 0.000 0.715 449 K HN 0.021 nan 8.250 nan 0.000 0.439 450 E N 1.482 121.783 120.200 0.168 0.000 2.058 450 E HA -0.155 4.196 4.350 0.001 0.000 0.194 450 E C 1.776 178.497 176.600 0.201 0.000 0.997 450 E CA 1.329 57.819 56.400 0.151 0.000 0.801 450 E CB -0.256 29.490 29.700 0.077 0.000 0.746 450 E HN 0.203 nan 8.360 nan 0.000 0.450 451 L N -0.032 121.306 121.223 0.192 0.000 2.083 451 L HA -0.180 4.160 4.340 0.001 0.000 0.209 451 L C 2.785 179.826 176.870 0.284 0.000 1.083 451 L CA 1.565 56.529 54.840 0.205 0.000 0.752 451 L CB -0.647 41.521 42.059 0.182 0.000 0.899 451 L HN 0.365 nan 8.230 nan 0.000 0.433 452 H N -0.849 118.359 119.070 0.230 0.000 2.357 452 H HA -0.207 4.349 4.556 0.001 0.000 0.301 452 H C 2.266 177.772 175.328 0.295 0.000 1.082 452 H CA 1.753 57.964 56.048 0.270 0.000 1.342 452 H CB 0.038 29.926 29.762 0.210 0.000 1.389 452 H HN 0.405 nan 8.280 nan 0.000 0.511 453 H N 0.986 120.183 119.070 0.212 0.000 2.290 453 H HA -0.114 4.442 4.556 0.001 0.000 0.298 453 H C 2.543 177.902 175.328 0.051 0.000 1.087 453 H CA 1.742 57.853 56.048 0.106 0.000 1.291 453 H CB -0.120 29.709 29.762 0.112 0.000 1.369 453 H HN 0.353 nan 8.280 nan 0.000 0.492 454 I N -0.248 120.416 120.570 0.157 0.000 2.087 454 I HA -0.351 3.819 4.170 0.001 0.000 0.240 454 I C 2.642 178.774 176.117 0.024 0.000 1.054 454 I CA 1.928 63.278 61.300 0.083 0.000 1.311 454 I CB -0.600 37.480 38.000 0.134 0.000 1.024 454 I HN 0.385 nan 8.210 nan 0.000 0.402 455 W N 2.082 123.327 121.300 -0.093 0.000 2.342 455 W HA -0.182 4.479 4.660 0.001 0.000 0.297 455 W C 1.255 177.660 176.519 -0.189 0.000 1.213 455 W CA 0.916 58.188 57.345 -0.121 0.000 1.251 455 W CB -0.298 29.102 29.460 -0.101 0.000 1.136 455 W HN 0.114 nan 8.180 nan 0.000 0.526 456 Q N 2.052 121.615 119.800 -0.394 0.000 2.244 456 Q HA 0.213 4.553 4.340 0.001 0.000 0.278 456 Q C 0.472 176.192 176.000 -0.466 0.000 1.093 456 Q CA 1.151 56.617 55.803 -0.562 0.000 0.916 456 Q CB 0.301 28.796 28.738 -0.405 0.000 1.159 456 Q HN 0.320 nan 8.270 nan 0.000 0.384 457 S N 0.000 115.417 115.700 -0.472 0.000 2.498 457 S HA 0.000 4.470 4.470 0.001 0.000 0.327 457 S CA 0.000 58.002 58.200 -0.329 0.000 1.107 457 S CB 0.000 63.054 63.200 -0.243 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517