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 2i0g_1_B DATA FIRST_RESID 260 DATA SEQUENCE LDALSPEQLV LTLLEAEPPH VLISRPXXXX XXASMMMSLT KLADKELVHM DATA SEQUENCE ISWAKKIPGF VELSLFDQVR LLESCWMEVL MMGLMWRSID HPGKLIFAPD DATA SEQUENCE LVLDRDEGKC VEGILEIFDM LLATTSRFRE LKLQHKEYLC VKAMILLNSS DATA SEQUENCE MYPLVXXXXX XXSSRKLAHL LNAVTDALVW VIAKSGISSQ QQSMRLANLL DATA SEQUENCE MLLSHVRHAS NKGMEHLLNM KXXXXVPVYD LLLEMLNAH 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 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.875 176.870 0.008 0.000 1.165 260 L CA 0.000 54.861 54.840 0.036 0.000 0.813 260 L CB 0.000 42.073 42.059 0.024 0.000 0.961 261 D N 1.820 122.211 120.400 -0.014 0.000 2.149 261 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 261 D C 1.816 178.087 176.300 -0.048 0.000 0.990 261 D CA 1.906 55.884 54.000 -0.037 0.000 0.839 261 D CB 0.396 41.175 40.800 -0.035 0.000 0.948 261 D HN 0.549 nan 8.370 nan 0.000 0.460 262 A N 0.225 123.025 122.820 -0.034 0.000 2.178 262 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 262 A C 2.209 179.764 177.584 -0.048 0.000 1.157 262 A CA 0.495 52.509 52.037 -0.038 0.000 0.689 262 A CB -0.337 18.648 19.000 -0.024 0.000 0.787 262 A HN 0.361 nan 8.150 nan 0.000 0.465 263 L N -0.190 121.006 121.223 -0.045 0.000 2.667 263 L HA 0.124 4.464 4.340 -0.000 0.000 0.232 263 L C 0.243 177.054 176.870 -0.098 0.000 1.138 263 L CA -0.352 54.453 54.840 -0.058 0.000 0.921 263 L CB 0.229 42.270 42.059 -0.030 0.000 1.180 263 L HN 0.113 nan 8.230 nan 0.000 0.487 264 S N 1.087 116.716 115.700 -0.119 0.000 2.549 264 S HA 0.066 4.536 4.470 -0.000 0.000 0.283 264 S C -1.344 173.088 174.600 -0.281 0.000 1.320 264 S CA -0.972 57.116 58.200 -0.187 0.000 1.058 264 S CB 1.020 64.109 63.200 -0.184 0.000 0.882 264 S HN -0.004 nan 8.310 nan 0.000 0.498 265 P HA -0.260 nan 4.420 nan 0.000 0.222 265 P C 1.352 178.211 177.300 -0.736 0.000 1.159 265 P CA 1.460 64.212 63.100 -0.580 0.000 0.920 265 P CB 0.203 31.289 31.700 -1.024 0.000 0.793 266 E N -1.250 118.382 120.200 -0.947 0.000 2.028 266 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 266 E C 2.264 178.729 176.600 -0.225 0.000 0.984 266 E CA 1.049 57.091 56.400 -0.596 0.000 0.800 266 E CB -0.306 29.123 29.700 -0.450 0.000 0.758 266 E HN 0.230 nan 8.360 nan 0.000 0.448 267 Q N 0.347 120.029 119.800 -0.197 0.000 2.061 267 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 267 Q C 2.406 178.357 176.000 -0.081 0.000 0.984 267 Q CA 1.060 56.799 55.803 -0.107 0.000 0.846 267 Q CB -0.695 27.985 28.738 -0.096 0.000 0.902 267 Q HN 0.289 nan 8.270 nan 0.000 0.421 268 L N 1.078 122.240 121.223 -0.102 0.000 2.013 268 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 268 L C 2.371 179.225 176.870 -0.027 0.000 1.073 268 L CA 1.440 56.240 54.840 -0.067 0.000 0.753 268 L CB -0.651 41.362 42.059 -0.077 0.000 0.890 268 L HN -0.003 nan 8.230 nan 0.000 0.432 269 V N -0.530 119.385 119.914 0.001 0.000 2.407 269 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 269 V C 2.506 178.626 176.094 0.043 0.000 1.055 269 V CA 1.908 64.243 62.300 0.058 0.000 1.049 269 V CB -0.506 31.412 31.823 0.159 0.000 0.662 269 V HN 0.442 nan 8.190 nan 0.000 0.455 270 L N -0.627 120.610 121.223 0.024 0.000 2.109 270 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 270 L C 2.588 179.465 176.870 0.012 0.000 1.086 270 L CA 1.675 56.526 54.840 0.018 0.000 0.760 270 L CB -0.919 41.146 42.059 0.010 0.000 0.910 270 L HN 0.321 nan 8.230 nan 0.000 0.437 271 T N 0.307 114.859 114.554 -0.003 0.000 2.777 271 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 271 T C 2.000 176.702 174.700 0.004 0.000 1.040 271 T CA 1.088 63.184 62.100 -0.008 0.000 1.141 271 T CB -0.155 68.696 68.868 -0.028 0.000 0.868 271 T HN 0.173 nan 8.240 nan 0.000 0.444 272 L N 0.515 121.744 121.223 0.010 0.000 2.046 272 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 272 L C 2.449 179.380 176.870 0.103 0.000 1.077 272 L CA 0.743 55.612 54.840 0.048 0.000 0.747 272 L CB -0.590 41.497 42.059 0.047 0.000 0.896 272 L HN 0.238 nan 8.230 nan 0.000 0.432 273 L N -0.042 121.225 121.223 0.074 0.000 2.013 273 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 273 L C 2.501 179.417 176.870 0.075 0.000 1.073 273 L CA 1.922 56.806 54.840 0.074 0.000 0.753 273 L CB -0.693 41.382 42.059 0.026 0.000 0.890 273 L HN 0.201 nan 8.230 nan 0.000 0.432 274 E N -0.080 120.152 120.200 0.054 0.000 2.204 274 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 274 E C 2.040 178.685 176.600 0.074 0.000 0.989 274 E CA 1.084 57.514 56.400 0.050 0.000 0.824 274 E CB -0.337 29.381 29.700 0.031 0.000 0.756 274 E HN 0.660 nan 8.360 nan 0.000 0.477 275 A N 1.144 124.024 122.820 0.101 0.000 2.238 275 A HA -0.040 4.280 4.320 -0.000 0.000 0.208 275 A C 0.835 178.593 177.584 0.289 0.000 1.177 275 A CA 0.019 52.148 52.037 0.153 0.000 0.804 275 A CB -0.009 19.041 19.000 0.083 0.000 0.823 275 A HN -0.059 nan 8.150 nan 0.000 0.482 276 E N 1.267 121.594 120.200 0.212 0.000 2.481 276 E HA 0.122 4.472 4.350 -0.000 0.000 0.263 276 E C -2.250 174.393 176.600 0.072 0.000 0.992 276 E CA -1.142 55.346 56.400 0.145 0.000 0.938 276 E CB 0.032 29.796 29.700 0.106 0.000 0.933 276 E HN 0.245 nan 8.360 nan 0.000 0.453 277 P HA 0.158 nan 4.420 nan 0.000 0.272 277 P C -2.208 175.005 177.300 -0.145 0.000 1.230 277 P CA -0.886 62.180 63.100 -0.056 0.000 0.788 277 P CB -0.114 31.538 31.700 -0.080 0.000 0.949 278 P HA 0.205 nan 4.420 nan 0.000 0.276 278 P C -0.482 176.689 177.300 -0.214 0.000 1.261 278 P CA -0.281 62.676 63.100 -0.238 0.000 0.800 278 P CB 0.528 32.049 31.700 -0.298 0.000 1.066 279 H N -1.268 117.746 119.070 -0.094 0.000 2.852 279 H HA 0.226 4.781 4.556 -0.000 0.000 0.362 279 H C -0.224 175.067 175.328 -0.062 0.000 1.122 279 H CA 0.121 56.136 56.048 -0.055 0.000 1.419 279 H CB 0.447 30.189 29.762 -0.032 0.000 1.401 279 H HN -0.016 nan 8.280 nan 0.000 0.609 280 V N 5.192 125.182 119.914 0.127 0.000 2.376 280 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 280 V C -0.310 175.840 176.094 0.092 0.000 1.015 280 V CA -0.601 61.757 62.300 0.097 0.000 0.834 280 V CB 1.160 33.053 31.823 0.116 0.000 1.001 280 V HN 0.518 nan 8.190 nan 0.000 0.428 281 L N 5.364 126.630 121.223 0.072 0.000 2.260 281 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 281 L C 1.340 178.241 176.870 0.050 0.000 1.057 281 L CA -0.090 54.779 54.840 0.048 0.000 0.811 281 L CB 1.556 43.633 42.059 0.029 0.000 1.184 281 L HN 0.683 nan 8.230 nan 0.000 0.429 282 I N 1.761 122.358 120.570 0.045 0.000 2.439 282 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 282 I C 0.733 176.866 176.117 0.026 0.000 1.139 282 I CA 0.578 61.900 61.300 0.038 0.000 1.438 282 I CB 0.318 38.337 38.000 0.032 0.000 1.085 282 I HN 0.855 nan 8.210 nan 0.000 0.427 283 S N 1.210 116.922 115.700 0.020 0.000 3.430 283 S HA -0.205 4.265 4.470 -0.000 0.000 0.442 283 S C 0.152 174.758 174.600 0.010 0.000 0.845 283 S CA 0.583 58.791 58.200 0.013 0.000 1.357 283 S CB -1.737 61.473 63.200 0.016 0.000 0.925 283 S HN 0.742 nan 8.310 nan 0.000 0.642 284 R N 1.494 121.998 120.500 0.007 0.000 2.221 284 R HA 0.662 5.002 4.340 -0.000 0.000 0.327 284 R C -0.895 175.406 176.300 0.003 0.000 1.033 284 R CA -1.295 54.807 56.100 0.004 0.000 0.887 284 R CB -0.966 29.335 30.300 0.002 0.000 1.057 284 R HN 0.457 nan 8.270 nan 0.000 0.455 293 S N 0.772 116.470 115.700 -0.004 0.000 2.335 293 S HA -0.141 4.328 4.470 -0.000 0.000 0.217 293 S C 2.171 176.762 174.600 -0.016 0.000 1.032 293 S CA 1.958 60.154 58.200 -0.007 0.000 0.985 293 S CB -0.773 62.423 63.200 -0.006 0.000 0.896 293 S HN 0.797 nan 8.310 nan 0.000 0.445 294 M N 0.446 120.033 119.600 -0.021 0.000 2.106 294 M HA -0.102 4.378 4.480 -0.000 0.000 0.259 294 M C 1.847 178.116 176.300 -0.051 0.000 1.068 294 M CA 1.841 57.118 55.300 -0.038 0.000 1.100 294 M CB -0.347 32.232 32.600 -0.035 0.000 1.351 294 M HN 0.273 nan 8.290 nan 0.000 0.404 295 M N -0.411 119.171 119.600 -0.030 0.000 2.394 295 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 295 M C 2.047 178.345 176.300 -0.004 0.000 1.073 295 M CA 1.165 56.456 55.300 -0.015 0.000 1.111 295 M CB -1.251 31.361 32.600 0.021 0.000 1.401 295 M HN 0.488 nan 8.290 nan 0.000 0.448 296 M N 0.213 119.810 119.600 -0.006 0.000 2.193 296 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 296 M C 2.081 178.375 176.300 -0.009 0.000 1.071 296 M CA 1.637 56.937 55.300 -0.000 0.000 1.140 296 M CB -0.522 32.078 32.600 -0.000 0.000 1.369 296 M HN 0.096 nan 8.290 nan 0.000 0.423 297 S N 0.875 116.559 115.700 -0.025 0.000 2.344 297 S HA -0.121 4.349 4.470 -0.000 0.000 0.217 297 S C 1.913 176.485 174.600 -0.047 0.000 1.033 297 S CA 1.808 59.987 58.200 -0.034 0.000 1.017 297 S CB -0.891 62.277 63.200 -0.052 0.000 0.941 297 S HN 0.582 nan 8.310 nan 0.000 0.430 298 L N 1.156 122.321 121.223 -0.098 0.000 2.089 298 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 298 L C 2.635 179.499 176.870 -0.009 0.000 1.079 298 L CA 1.352 56.120 54.840 -0.120 0.000 0.758 298 L CB -1.220 40.723 42.059 -0.193 0.000 0.891 298 L HN 0.380 nan 8.230 nan 0.000 0.433 299 T N -1.077 113.484 114.554 0.012 0.000 2.812 299 T HA -0.191 4.159 4.350 -0.000 0.000 0.264 299 T C 1.931 176.651 174.700 0.033 0.000 1.042 299 T CA 1.195 63.322 62.100 0.045 0.000 1.140 299 T CB -0.037 68.859 68.868 0.046 0.000 0.870 299 T HN 0.256 nan 8.240 nan 0.000 0.445 300 K N 0.556 120.967 120.400 0.018 0.000 2.097 300 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 300 K C 2.233 178.849 176.600 0.026 0.000 1.050 300 K CA 0.793 57.089 56.287 0.015 0.000 0.938 300 K CB -0.239 32.267 32.500 0.010 0.000 0.718 300 K HN 0.146 nan 8.250 nan 0.000 0.442 301 L N 1.126 122.370 121.223 0.035 0.000 1.994 301 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 301 L C 2.231 179.151 176.870 0.083 0.000 1.071 301 L CA 2.180 57.057 54.840 0.062 0.000 0.745 301 L CB -0.923 41.176 42.059 0.066 0.000 0.892 301 L HN 0.212 nan 8.230 nan 0.000 0.431 302 A N -0.671 122.206 122.820 0.096 0.000 1.892 302 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 302 A C 2.112 179.722 177.584 0.044 0.000 1.188 302 A CA 2.095 54.208 52.037 0.127 0.000 0.631 302 A CB -1.210 17.906 19.000 0.193 0.000 0.822 302 A HN 0.616 nan 8.150 nan 0.000 0.447 303 D N -0.610 119.790 120.400 -0.000 0.000 2.106 303 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 303 D C 1.949 178.220 176.300 -0.047 0.000 0.997 303 D CA 1.885 55.851 54.000 -0.058 0.000 0.834 303 D CB -0.163 40.608 40.800 -0.048 0.000 0.956 303 D HN 0.481 nan 8.370 nan 0.000 0.448 304 K N -0.144 120.254 120.400 -0.003 0.000 2.057 304 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 304 K C 2.292 178.917 176.600 0.042 0.000 1.049 304 K CA 1.289 57.581 56.287 0.010 0.000 0.931 304 K CB -0.100 32.441 32.500 0.067 0.000 0.714 304 K HN 0.331 nan 8.250 nan 0.000 0.440 305 E N 0.885 121.142 120.200 0.096 0.000 2.110 305 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 305 E C 2.071 178.716 176.600 0.075 0.000 0.988 305 E CA 0.773 57.258 56.400 0.141 0.000 0.804 305 E CB -0.091 29.689 29.700 0.132 0.000 0.745 305 E HN 0.232 nan 8.360 nan 0.000 0.458 306 L N 0.705 121.936 121.223 0.013 0.000 2.081 306 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 306 L C 2.454 179.277 176.870 -0.077 0.000 1.080 306 L CA 0.859 55.677 54.840 -0.037 0.000 0.754 306 L CB -0.477 41.493 42.059 -0.149 0.000 0.893 306 L HN 0.090 nan 8.230 nan 0.000 0.433 307 V N -0.700 119.124 119.914 -0.151 0.000 2.295 307 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 307 V C 2.184 178.151 176.094 -0.213 0.000 1.049 307 V CA 2.089 64.251 62.300 -0.230 0.000 1.024 307 V CB -0.868 30.742 31.823 -0.355 0.000 0.648 307 V HN 0.494 nan 8.190 nan 0.000 0.447 308 H N -1.271 117.807 119.070 0.013 0.000 2.457 308 H HA -0.056 4.500 4.556 -0.000 0.000 0.294 308 H C 2.162 177.533 175.328 0.073 0.000 1.064 308 H CA 1.480 57.549 56.048 0.036 0.000 1.330 308 H CB -0.065 29.713 29.762 0.027 0.000 1.395 308 H HN 0.290 nan 8.280 nan 0.000 0.541 309 M N 0.387 120.075 119.600 0.147 0.000 2.132 309 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 309 M C 1.402 177.829 176.300 0.212 0.000 1.065 309 M CA 1.374 56.783 55.300 0.182 0.000 1.122 309 M CB 0.133 32.811 32.600 0.130 0.000 1.365 309 M HN 0.250 nan 8.290 nan 0.000 0.411 310 I N 0.157 120.766 120.570 0.066 0.000 2.163 310 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 310 I C 2.402 178.513 176.117 -0.011 0.000 1.085 310 I CA 1.373 62.657 61.300 -0.027 0.000 1.347 310 I CB -1.849 36.062 38.000 -0.148 0.000 1.044 310 I HN 0.298 nan 8.210 nan 0.000 0.408 311 S N 0.227 115.951 115.700 0.040 0.000 2.365 311 S HA -0.260 4.209 4.470 -0.000 0.000 0.225 311 S C 1.654 176.305 174.600 0.085 0.000 1.039 311 S CA 1.697 59.934 58.200 0.062 0.000 1.033 311 S CB -0.716 62.553 63.200 0.115 0.000 0.887 311 S HN 0.630 nan 8.310 nan 0.000 0.447 312 W N 2.686 123.958 121.300 -0.046 0.000 2.315 312 W HA -0.282 4.378 4.660 -0.000 0.000 0.323 312 W C 2.525 178.956 176.519 -0.147 0.000 1.233 312 W CA 1.795 59.097 57.345 -0.071 0.000 1.267 312 W CB -1.012 28.412 29.460 -0.060 0.000 1.160 312 W HN 0.246 nan 8.180 nan 0.000 0.474 313 A N 0.540 123.102 122.820 -0.431 0.000 1.917 313 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 313 A C 1.996 179.143 177.584 -0.729 0.000 1.182 313 A CA 2.233 53.668 52.037 -1.004 0.000 0.633 313 A CB -0.900 17.488 19.000 -1.021 0.000 0.819 313 A HN 0.457 nan 8.150 nan 0.000 0.448 314 K N -0.612 119.629 120.400 -0.265 0.000 2.362 314 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 314 K C 1.426 178.006 176.600 -0.034 0.000 1.046 314 K CA 1.154 57.456 56.287 0.025 0.000 0.952 314 K CB -0.062 32.472 32.500 0.056 0.000 0.753 314 K HN 0.447 nan 8.250 nan 0.000 0.466 315 K N 0.414 120.720 120.400 -0.157 0.000 2.393 315 K HA 0.158 4.478 4.320 -0.000 0.000 0.193 315 K C 0.258 176.751 176.600 -0.179 0.000 1.026 315 K CA 0.035 56.246 56.287 -0.126 0.000 1.064 315 K CB 0.408 32.851 32.500 -0.094 0.000 0.833 315 K HN 0.051 nan 8.250 nan 0.000 0.521 316 I N 3.415 123.812 120.570 -0.289 0.000 2.379 316 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 316 I C -2.266 173.802 176.117 -0.082 0.000 1.063 316 I CA -2.365 58.779 61.300 -0.261 0.000 1.351 316 I CB 0.434 38.179 38.000 -0.426 0.000 1.410 316 I HN -0.262 nan 8.210 nan 0.000 0.505 317 P HA -0.115 nan 4.420 nan 0.000 0.255 317 P C 0.923 178.233 177.300 0.017 0.000 1.151 317 P CA 1.125 64.215 63.100 -0.018 0.000 0.767 317 P CB 0.232 31.915 31.700 -0.028 0.000 0.736 318 G N 2.991 111.810 108.800 0.031 0.000 2.253 318 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.251 318 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.251 318 G C 0.852 175.779 174.900 0.045 0.000 0.998 318 G CA 0.234 45.355 45.100 0.036 0.000 0.621 318 G HN 0.494 nan 8.290 nan 0.000 0.524 319 F N 1.704 121.616 119.950 -0.062 0.000 2.065 319 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 319 F C 2.608 178.392 175.800 -0.027 0.000 1.112 319 F CA 2.634 60.597 58.000 -0.061 0.000 1.212 319 F CB -0.540 38.389 39.000 -0.118 0.000 0.975 319 F HN 0.105 nan 8.300 nan 0.000 0.476 320 V N 0.448 120.369 119.914 0.012 0.000 2.688 320 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 320 V C 1.722 177.751 176.094 -0.108 0.000 1.084 320 V CA 2.134 64.403 62.300 -0.052 0.000 1.103 320 V CB -0.686 31.169 31.823 0.053 0.000 0.688 320 V HN 0.388 nan 8.190 nan 0.000 0.480 321 E N -0.514 119.631 120.200 -0.092 0.000 2.445 321 E HA 0.170 4.520 4.350 -0.000 0.000 0.189 321 E C 0.320 176.860 176.600 -0.099 0.000 1.069 321 E CA -0.205 56.151 56.400 -0.074 0.000 0.871 321 E CB 0.213 29.891 29.700 -0.037 0.000 0.991 321 E HN 0.518 nan 8.360 nan 0.000 0.481 322 L N 0.760 121.874 121.223 -0.181 0.000 2.448 322 L HA 0.190 4.530 4.340 -0.000 0.000 0.258 322 L C 0.833 177.620 176.870 -0.137 0.000 1.104 322 L CA -0.751 53.991 54.840 -0.164 0.000 0.800 322 L CB 0.936 42.839 42.059 -0.260 0.000 1.241 322 L HN -0.005 nan 8.230 nan 0.000 0.472 323 S N 0.054 115.710 115.700 -0.073 0.000 2.564 323 S HA 0.076 4.546 4.470 -0.000 0.000 0.278 323 S C 0.796 175.376 174.600 -0.033 0.000 1.333 323 S CA -0.629 57.556 58.200 -0.024 0.000 1.048 323 S CB 0.994 64.219 63.200 0.042 0.000 0.900 323 S HN 0.521 nan 8.310 nan 0.000 0.505 324 L N 2.171 123.385 121.223 -0.016 0.000 2.189 324 L HA -0.002 4.337 4.340 -0.000 0.000 0.214 324 L C 1.831 178.719 176.870 0.031 0.000 1.097 324 L CA 1.615 56.439 54.840 -0.027 0.000 0.764 324 L CB -0.979 41.062 42.059 -0.030 0.000 0.900 324 L HN 0.910 nan 8.230 nan 0.000 0.436 325 F N -0.355 119.559 119.950 -0.060 0.000 2.186 325 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 325 F C 2.120 177.915 175.800 -0.008 0.000 1.090 325 F CA 1.545 59.526 58.000 -0.031 0.000 1.307 325 F CB 0.057 39.043 39.000 -0.023 0.000 1.019 325 F HN 0.173 nan 8.300 nan 0.000 0.489 326 D N -0.303 120.098 120.400 0.003 0.000 2.162 326 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 326 D C 2.152 178.411 176.300 -0.068 0.000 0.967 326 D CA 0.876 54.843 54.000 -0.055 0.000 0.840 326 D CB -0.384 40.415 40.800 -0.002 0.000 0.972 326 D HN 0.433 nan 8.370 nan 0.000 0.482 327 Q N 0.366 120.087 119.800 -0.131 0.000 2.061 327 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 327 Q C 2.339 178.440 176.000 0.169 0.000 0.984 327 Q CA 0.990 56.744 55.803 -0.081 0.000 0.846 327 Q CB 0.000 28.613 28.738 -0.209 0.000 0.902 327 Q HN 0.132 nan 8.270 nan 0.000 0.421 328 V N 0.708 120.644 119.914 0.036 0.000 2.427 328 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 328 V C 2.194 178.279 176.094 -0.015 0.000 1.051 328 V CA 1.665 63.980 62.300 0.025 0.000 1.048 328 V CB -0.441 31.336 31.823 -0.076 0.000 0.666 328 V HN 0.277 nan 8.190 nan 0.000 0.456 329 R N -0.424 119.994 120.500 -0.136 0.000 2.070 329 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 329 R C 2.304 178.639 176.300 0.058 0.000 1.137 329 R CA 1.565 57.598 56.100 -0.112 0.000 0.945 329 R CB -0.447 29.740 30.300 -0.188 0.000 0.845 329 R HN 0.400 nan 8.270 nan 0.000 0.430 330 L N 0.600 121.891 121.223 0.113 0.000 1.970 330 L HA -0.239 4.100 4.340 -0.000 0.000 0.212 330 L C 2.499 179.499 176.870 0.217 0.000 1.071 330 L CA 1.430 56.381 54.840 0.186 0.000 0.751 330 L CB -0.652 41.570 42.059 0.272 0.000 0.889 330 L HN 0.223 nan 8.230 nan 0.000 0.432 331 L N -0.242 121.132 121.223 0.252 0.000 2.013 331 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 331 L C 2.685 179.741 176.870 0.310 0.000 1.073 331 L CA 1.776 56.769 54.840 0.254 0.000 0.753 331 L CB -0.603 41.598 42.059 0.237 0.000 0.890 331 L HN 0.403 nan 8.230 nan 0.000 0.432 332 E N -0.379 119.979 120.200 0.263 0.000 2.204 332 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 332 E C 2.063 178.926 176.600 0.438 0.000 0.990 332 E CA 1.369 57.981 56.400 0.354 0.000 0.821 332 E CB 0.164 30.000 29.700 0.226 0.000 0.750 332 E HN 0.393 nan 8.360 nan 0.000 0.477 333 S N -0.489 115.374 115.700 0.271 0.000 2.439 333 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 333 S C 2.079 176.742 174.600 0.104 0.000 1.029 333 S CA 0.739 59.046 58.200 0.179 0.000 0.946 333 S CB 0.158 63.444 63.200 0.143 0.000 0.797 333 S HN 0.649 nan 8.310 nan 0.000 0.504 334 C N 1.866 121.259 119.300 0.155 0.000 2.551 334 C HA 0.195 4.654 4.460 -0.000 0.000 0.277 334 C C 2.642 177.673 174.990 0.067 0.000 1.349 334 C CA -0.323 58.752 59.018 0.095 0.000 1.750 334 C CB -1.681 26.146 27.740 0.146 0.000 2.058 334 C HN 0.830 nan 8.230 nan 0.000 0.518 335 W N 2.478 123.837 121.300 0.097 0.000 2.262 335 W HA -0.381 4.279 4.660 -0.000 0.000 0.331 335 W C 2.037 178.598 176.519 0.071 0.000 1.315 335 W CA 2.131 59.523 57.345 0.080 0.000 1.302 335 W CB -1.559 27.950 29.460 0.081 0.000 1.128 335 W HN 0.358 nan 8.180 nan 0.000 0.482 336 M N 1.988 121.114 119.600 -0.790 0.000 2.159 336 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 336 M C 2.170 178.335 176.300 -0.225 0.000 1.063 336 M CA 2.296 57.193 55.300 -0.671 0.000 1.110 336 M CB -0.689 31.323 32.600 -0.981 0.000 1.374 336 M HN 0.134 nan 8.290 nan 0.000 0.411 337 E N -1.062 119.035 120.200 -0.171 0.000 2.047 337 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 337 E C 1.938 178.523 176.600 -0.025 0.000 0.987 337 E CA 1.643 58.007 56.400 -0.059 0.000 0.799 337 E CB -0.356 29.328 29.700 -0.026 0.000 0.752 337 E HN 0.370 nan 8.360 nan 0.000 0.449 338 V N 1.761 121.666 119.914 -0.015 0.000 2.407 338 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 338 V C 2.298 178.356 176.094 -0.060 0.000 1.055 338 V CA 1.375 63.637 62.300 -0.063 0.000 1.049 338 V CB -0.461 31.318 31.823 -0.074 0.000 0.662 338 V HN 0.259 nan 8.190 nan 0.000 0.455 339 L N -1.233 120.002 121.223 0.019 0.000 2.056 339 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 339 L C 2.521 179.412 176.870 0.035 0.000 1.078 339 L CA 1.739 56.615 54.840 0.060 0.000 0.749 339 L CB -0.411 41.747 42.059 0.165 0.000 0.901 339 L HN 0.304 nan 8.230 nan 0.000 0.433 340 M N -1.443 118.170 119.600 0.022 0.000 2.229 340 M HA -0.207 4.273 4.480 -0.000 0.000 0.264 340 M C 2.275 178.583 176.300 0.012 0.000 1.063 340 M CA 1.428 56.736 55.300 0.014 0.000 1.114 340 M CB -0.199 32.412 32.600 0.020 0.000 1.387 340 M HN 0.238 nan 8.290 nan 0.000 0.420 341 M N 0.612 120.220 119.600 0.014 0.000 2.159 341 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 341 M C 1.978 178.327 176.300 0.082 0.000 1.063 341 M CA 1.811 57.129 55.300 0.029 0.000 1.110 341 M CB -0.938 31.644 32.600 -0.030 0.000 1.374 341 M HN 0.213 nan 8.290 nan 0.000 0.411 342 G N 0.013 108.839 108.800 0.043 0.000 2.421 342 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 342 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 342 G C 1.442 176.348 174.900 0.011 0.000 1.171 342 G CA 1.076 46.219 45.100 0.071 0.000 0.775 342 G HN 0.493 nan 8.290 nan 0.000 0.543 343 L N 0.528 121.715 121.223 -0.059 0.000 1.989 343 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 343 L C 2.923 179.681 176.870 -0.188 0.000 1.071 343 L CA 1.904 56.624 54.840 -0.199 0.000 0.749 343 L CB -0.389 41.480 42.059 -0.316 0.000 0.890 343 L HN 0.257 nan 8.230 nan 0.000 0.431 344 M N -1.882 117.660 119.600 -0.096 0.000 2.080 344 M HA -0.296 4.183 4.480 -0.000 0.000 0.260 344 M C 2.252 178.517 176.300 -0.058 0.000 1.068 344 M CA 2.425 57.695 55.300 -0.049 0.000 1.109 344 M CB -0.904 31.734 32.600 0.064 0.000 1.342 344 M HN 0.606 nan 8.290 nan 0.000 0.405 345 W N 2.724 123.846 121.300 -0.296 0.000 2.355 345 W HA -0.227 4.432 4.660 -0.000 0.000 0.309 345 W C 2.072 178.353 176.519 -0.396 0.000 1.206 345 W CA 1.734 58.790 57.345 -0.482 0.000 1.284 345 W CB -0.200 28.709 29.460 -0.918 0.000 1.145 345 W HN 0.259 nan 8.180 nan 0.000 0.502 346 R N -0.078 120.191 120.500 -0.386 0.000 2.313 346 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 346 R C 1.486 177.607 176.300 -0.299 0.000 0.958 346 R CA 1.139 56.975 56.100 -0.440 0.000 1.047 346 R CB -0.457 29.696 30.300 -0.245 0.000 0.955 346 R HN -0.096 nan 8.270 nan 0.000 0.481 347 S N 0.732 116.278 115.700 -0.257 0.000 2.540 347 S HA 0.171 4.640 4.470 -0.000 0.000 0.218 347 S C 1.439 175.943 174.600 -0.161 0.000 0.977 347 S CA -0.438 57.657 58.200 -0.173 0.000 0.918 347 S CB 0.106 63.180 63.200 -0.210 0.000 0.806 347 S HN 0.261 nan 8.310 nan 0.000 0.496 348 I N 1.842 122.261 120.570 -0.252 0.000 2.423 348 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 348 I C 0.721 176.686 176.117 -0.252 0.000 1.151 348 I CA 1.370 62.533 61.300 -0.229 0.000 1.421 348 I CB 0.141 37.958 38.000 -0.305 0.000 1.079 348 I HN 0.136 nan 8.210 nan 0.000 0.431 349 D N -0.898 119.288 120.400 -0.356 0.000 2.369 349 D HA 0.110 4.750 4.640 -0.000 0.000 0.211 349 D C -0.037 175.870 176.300 -0.655 0.000 1.077 349 D CA 0.361 54.069 54.000 -0.486 0.000 0.842 349 D CB 0.169 40.623 40.800 -0.577 0.000 0.947 349 D HN 0.416 nan 8.370 nan 0.000 0.509 350 H N 1.474 120.463 119.070 -0.136 0.000 2.541 350 H HA 0.222 4.778 4.556 -0.000 0.000 0.246 350 H C -2.247 173.027 175.328 -0.090 0.000 1.341 350 H CA -1.546 54.439 56.048 -0.106 0.000 1.469 350 H CB 1.110 30.804 29.762 -0.112 0.000 1.472 350 H HN 0.004 nan 8.280 nan 0.000 0.503 351 P HA -0.021 nan 4.420 nan 0.000 0.266 351 P C 1.137 178.441 177.300 0.005 0.000 1.193 351 P CA 1.009 64.102 63.100 -0.012 0.000 0.770 351 P CB 0.997 32.684 31.700 -0.022 0.000 0.836 352 G N 1.292 110.089 108.800 -0.004 0.000 2.205 352 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.261 352 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.261 352 G C 0.072 174.970 174.900 -0.003 0.000 0.980 352 G CA 0.265 45.368 45.100 0.005 0.000 0.632 352 G HN 0.638 nan 8.290 nan 0.000 0.533 353 K N -0.662 119.722 120.400 -0.026 0.000 2.400 353 K HA 0.778 5.098 4.320 -0.000 0.000 0.246 353 K C -0.787 175.730 176.600 -0.139 0.000 0.995 353 K CA -0.940 55.312 56.287 -0.058 0.000 0.840 353 K CB 2.172 34.641 32.500 -0.051 0.000 1.293 353 K HN 0.089 nan 8.250 nan 0.000 0.445 354 L N 2.761 123.863 121.223 -0.201 0.000 2.377 354 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 354 L C -0.797 175.864 176.870 -0.349 0.000 0.991 354 L CA -0.863 53.736 54.840 -0.402 0.000 0.851 354 L CB 1.125 42.767 42.059 -0.695 0.000 1.218 354 L HN 0.445 nan 8.230 nan 0.000 0.420 355 I N 3.319 123.712 120.570 -0.294 0.000 2.349 355 I HA 0.041 4.210 4.170 -0.000 0.000 0.302 355 I C 0.824 176.818 176.117 -0.204 0.000 1.180 355 I CA 0.510 61.702 61.300 -0.180 0.000 1.405 355 I CB -0.255 37.657 38.000 -0.147 0.000 1.474 355 I HN 0.431 nan 8.210 nan 0.000 0.632 356 F N 3.671 123.581 119.950 -0.067 0.000 2.163 356 F HA 0.162 4.689 4.527 -0.000 0.000 0.297 356 F C 1.461 177.257 175.800 -0.006 0.000 1.094 356 F CA 1.073 59.051 58.000 -0.037 0.000 1.290 356 F CB -0.016 38.968 39.000 -0.026 0.000 1.017 356 F HN 0.470 nan 8.300 nan 0.000 0.483 357 A N -1.745 121.184 122.820 0.181 0.000 2.599 357 A HA 0.504 4.824 4.320 -0.000 0.000 0.290 357 A C -2.124 175.499 177.584 0.064 0.000 1.101 357 A CA -0.955 51.155 52.037 0.121 0.000 0.674 357 A CB 0.108 19.181 19.000 0.123 0.000 1.277 357 A HN -0.135 nan 8.150 nan 0.000 0.419 358 P HA -0.048 nan 4.420 nan 0.000 0.223 358 P C -0.067 177.217 177.300 -0.027 0.000 1.144 358 P CA 1.540 64.618 63.100 -0.036 0.000 0.783 358 P CB 0.286 31.924 31.700 -0.104 0.000 0.771 359 D N -1.128 119.273 120.400 0.002 0.000 2.891 359 D HA 0.246 4.886 4.640 -0.000 0.000 0.332 359 D C -0.775 175.536 176.300 0.018 0.000 1.369 359 D CA -0.105 53.894 54.000 -0.001 0.000 0.827 359 D CB 0.091 40.889 40.800 -0.003 0.000 1.141 359 D HN -0.063 nan 8.370 nan 0.000 0.464 360 L N 0.908 122.154 121.223 0.039 0.000 2.409 360 L HA 0.272 4.612 4.340 -0.000 0.000 0.262 360 L C -1.860 175.083 176.870 0.122 0.000 1.346 360 L CA -0.426 54.455 54.840 0.069 0.000 0.848 360 L CB 1.114 43.218 42.059 0.075 0.000 1.006 360 L HN -0.262 nan 8.230 nan 0.000 0.505 361 V N 4.038 123.995 119.914 0.071 0.000 2.435 361 V HA 0.589 4.708 4.120 -0.000 0.000 0.290 361 V C 0.008 176.155 176.094 0.088 0.000 1.030 361 V CA -0.431 61.904 62.300 0.059 0.000 0.881 361 V CB 1.799 33.605 31.823 -0.027 0.000 0.983 361 V HN 0.453 nan 8.190 nan 0.000 0.445 362 L N 4.435 125.739 121.223 0.135 0.000 2.362 362 L HA 0.644 4.984 4.340 -0.000 0.000 0.271 362 L C -0.722 176.208 176.870 0.101 0.000 1.002 362 L CA -0.749 54.185 54.840 0.156 0.000 0.818 362 L CB 2.283 44.516 42.059 0.289 0.000 1.298 362 L HN 0.772 nan 8.230 nan 0.000 0.420 363 D N 0.081 120.550 120.400 0.115 0.000 2.272 363 D HA 0.348 4.988 4.640 -0.000 0.000 0.247 363 D C 0.829 177.235 176.300 0.176 0.000 0.990 363 D CA -0.889 53.166 54.000 0.091 0.000 0.931 363 D CB 1.299 42.132 40.800 0.055 0.000 1.195 363 D HN 0.299 nan 8.370 nan 0.000 0.477 364 R N 0.266 120.860 120.500 0.157 0.000 2.196 364 R HA -0.298 4.041 4.340 -0.000 0.000 0.244 364 R C 0.859 177.280 176.300 0.202 0.000 1.121 364 R CA 2.553 58.787 56.100 0.224 0.000 0.930 364 R CB -0.555 29.822 30.300 0.127 0.000 0.890 364 R HN 0.612 nan 8.270 nan 0.000 0.435 365 D N -0.017 120.451 120.400 0.114 0.000 2.133 365 D HA -0.182 4.457 4.640 -0.000 0.000 0.192 365 D C 1.670 178.005 176.300 0.059 0.000 1.001 365 D CA 1.584 55.625 54.000 0.069 0.000 0.844 365 D CB -0.265 40.563 40.800 0.048 0.000 0.944 365 D HN 0.450 nan 8.370 nan 0.000 0.447 366 E N -0.313 119.943 120.200 0.094 0.000 2.396 366 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 366 E C 1.952 178.561 176.600 0.014 0.000 1.023 366 E CA 0.759 57.203 56.400 0.074 0.000 0.857 366 E CB -0.225 29.546 29.700 0.119 0.000 0.775 366 E HN 0.337 nan 8.360 nan 0.000 0.525 367 G N 0.888 109.675 108.800 -0.021 0.000 2.744 367 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.211 367 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.211 367 G C 1.214 175.958 174.900 -0.260 0.000 1.143 367 G CA 0.045 44.918 45.100 -0.378 0.000 0.788 367 G HN 0.140 nan 8.290 nan 0.000 0.534 368 K N -0.216 120.116 120.400 -0.113 0.000 2.167 368 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 368 K C 2.416 178.976 176.600 -0.068 0.000 1.052 368 K CA 0.535 56.776 56.287 -0.077 0.000 0.956 368 K CB -0.273 32.206 32.500 -0.035 0.000 0.735 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 C N 1.334 120.596 119.300 -0.063 0.000 2.328 369 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 369 C C 1.515 176.476 174.990 -0.049 0.000 1.173 369 C CA 0.263 59.254 59.018 -0.046 0.000 1.774 369 C CB -0.556 27.160 27.740 -0.040 0.000 2.009 369 C HN 0.135 nan 8.230 nan 0.000 0.436 370 V N 1.888 121.757 119.914 -0.074 0.000 2.530 370 V HA 0.153 4.273 4.120 -0.000 0.000 0.282 370 V C 0.254 176.327 176.094 -0.036 0.000 1.048 370 V CA 0.063 62.337 62.300 -0.043 0.000 0.997 370 V CB 0.716 32.512 31.823 -0.046 0.000 0.987 370 V HN 0.449 nan 8.190 nan 0.000 0.477 371 E N 2.725 122.934 120.200 0.015 0.000 2.373 371 E HA 0.384 4.734 4.350 -0.000 0.000 0.267 371 E C 1.279 177.942 176.600 0.105 0.000 1.032 371 E CA 0.900 57.314 56.400 0.023 0.000 0.889 371 E CB 0.728 30.435 29.700 0.012 0.000 0.984 371 E HN 0.947 nan 8.360 nan 0.000 0.425 372 G N 4.277 113.118 108.800 0.067 0.000 2.363 372 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.238 372 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.238 372 G C 0.905 175.828 174.900 0.039 0.000 1.062 372 G CA 0.282 45.469 45.100 0.145 0.000 0.629 372 G HN 0.541 nan 8.290 nan 0.000 0.514 373 I N 0.874 121.361 120.570 -0.138 0.000 2.394 373 I HA 0.001 4.170 4.170 -0.000 0.000 0.251 373 I C 2.710 178.576 176.117 -0.418 0.000 1.136 373 I CA 1.671 62.724 61.300 -0.413 0.000 1.425 373 I CB -1.022 36.625 38.000 -0.589 0.000 1.079 373 I HN 0.352 nan 8.210 nan 0.000 0.425 374 L N 1.235 122.284 121.223 -0.291 0.000 2.081 374 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 374 L C 2.460 179.306 176.870 -0.040 0.000 1.080 374 L CA 1.916 56.646 54.840 -0.184 0.000 0.754 374 L CB -0.705 41.297 42.059 -0.096 0.000 0.893 374 L HN 0.258 nan 8.230 nan 0.000 0.433 375 E N -0.429 119.756 120.200 -0.025 0.000 2.051 375 E HA -0.227 4.122 4.350 -0.000 0.000 0.192 375 E C 2.255 178.882 176.600 0.045 0.000 0.991 375 E CA 1.740 58.150 56.400 0.016 0.000 0.799 375 E CB -0.194 29.513 29.700 0.012 0.000 0.748 375 E HN 0.636 nan 8.360 nan 0.000 0.449 376 I N 0.481 121.077 120.570 0.043 0.000 2.163 376 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 376 I C 2.197 178.462 176.117 0.247 0.000 1.085 376 I CA 0.886 62.247 61.300 0.101 0.000 1.347 376 I CB -0.401 37.650 38.000 0.085 0.000 1.044 376 I HN 0.125 nan 8.210 nan 0.000 0.408 377 F N 1.410 121.364 119.950 0.006 0.000 2.126 377 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 377 F C 2.393 178.200 175.800 0.012 0.000 1.096 377 F CA 1.331 59.348 58.000 0.028 0.000 1.255 377 F CB -1.023 38.001 39.000 0.041 0.000 0.997 377 F HN 0.167 nan 8.300 nan 0.000 0.479 378 D N -0.530 119.993 120.400 0.206 0.000 2.178 378 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 378 D C 2.436 178.775 176.300 0.065 0.000 0.980 378 D CA 0.975 55.038 54.000 0.106 0.000 0.842 378 D CB -0.245 40.601 40.800 0.076 0.000 0.948 378 D HN 0.285 nan 8.370 nan 0.000 0.472 379 M N -0.069 119.570 119.600 0.064 0.000 2.077 379 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 379 M C 2.360 178.681 176.300 0.035 0.000 1.070 379 M CA 1.021 56.344 55.300 0.037 0.000 1.125 379 M CB -0.230 32.374 32.600 0.007 0.000 1.339 379 M HN -0.026 nan 8.290 nan 0.000 0.409 380 L N 0.081 121.327 121.223 0.039 0.000 2.012 380 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 380 L C 2.383 179.244 176.870 -0.015 0.000 1.073 380 L CA 1.250 56.094 54.840 0.007 0.000 0.748 380 L CB -0.769 41.264 42.059 -0.044 0.000 0.891 380 L HN 0.340 nan 8.230 nan 0.000 0.431 381 L N -0.522 120.689 121.223 -0.020 0.000 2.093 381 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 381 L C 2.851 179.713 176.870 -0.014 0.000 1.085 381 L CA 1.093 55.917 54.840 -0.027 0.000 0.755 381 L CB -0.649 41.404 42.059 -0.010 0.000 0.904 381 L HN 0.249 nan 8.230 nan 0.000 0.435 382 A N -0.655 122.159 122.820 -0.010 0.000 1.898 382 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 382 A C 2.344 179.890 177.584 -0.063 0.000 1.181 382 A CA 2.099 54.115 52.037 -0.034 0.000 0.620 382 A CB -0.784 18.195 19.000 -0.034 0.000 0.819 382 A HN 0.349 nan 8.150 nan 0.000 0.442 383 T N -0.128 114.401 114.554 -0.041 0.000 2.821 383 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 383 T C 1.967 176.686 174.700 0.031 0.000 1.046 383 T CA 1.864 63.927 62.100 -0.062 0.000 1.139 383 T CB -0.443 68.450 68.868 0.043 0.000 0.871 383 T HN 0.554 nan 8.240 nan 0.000 0.454 384 T N 1.748 116.363 114.554 0.102 0.000 2.788 384 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 384 T C 2.401 177.157 174.700 0.093 0.000 1.044 384 T CA 1.230 63.426 62.100 0.160 0.000 1.139 384 T CB -0.361 68.532 68.868 0.042 0.000 0.867 384 T HN 0.289 nan 8.240 nan 0.000 0.454 385 S N 0.902 116.609 115.700 0.012 0.000 2.382 385 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 385 S C 2.137 176.718 174.600 -0.031 0.000 1.027 385 S CA 1.050 59.241 58.200 -0.015 0.000 0.991 385 S CB -0.217 62.962 63.200 -0.035 0.000 0.823 385 S HN 0.272 nan 8.310 nan 0.000 0.469 386 R N 0.672 121.117 120.500 -0.092 0.000 2.115 386 R HA 0.081 4.421 4.340 -0.000 0.000 0.230 386 R C 1.516 177.737 176.300 -0.133 0.000 1.111 386 R CA 1.267 57.266 56.100 -0.168 0.000 0.976 386 R CB -0.708 29.405 30.300 -0.313 0.000 0.870 386 R HN 0.349 nan 8.270 nan 0.000 0.445 387 F N -0.012 119.937 119.950 -0.001 0.000 2.259 387 F HA 0.117 4.643 4.527 -0.000 0.000 0.298 387 F C 2.376 178.191 175.800 0.025 0.000 1.088 387 F CA 1.188 59.208 58.000 0.033 0.000 1.358 387 F CB -0.294 38.749 39.000 0.072 0.000 1.040 387 F HN 0.041 nan 8.300 nan 0.000 0.505 388 R N 0.377 120.977 120.500 0.166 0.000 2.090 388 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 388 R C 1.998 178.322 176.300 0.039 0.000 1.110 388 R CA 1.188 57.328 56.100 0.067 0.000 0.973 388 R CB -0.051 30.252 30.300 0.004 0.000 0.869 388 R HN 0.054 nan 8.270 nan 0.000 0.440 389 E N 0.820 121.033 120.200 0.021 0.000 2.106 389 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 389 E C 1.921 178.531 176.600 0.016 0.000 0.984 389 E CA 0.909 57.310 56.400 0.001 0.000 0.806 389 E CB -0.062 29.624 29.700 -0.023 0.000 0.750 389 E HN 0.426 nan 8.360 nan 0.000 0.458 390 L N 0.425 121.672 121.223 0.040 0.000 2.552 390 L HA 0.030 4.370 4.340 -0.000 0.000 0.227 390 L C 0.195 177.113 176.870 0.080 0.000 1.146 390 L CA 0.174 55.047 54.840 0.055 0.000 0.858 390 L CB -0.257 41.846 42.059 0.074 0.000 0.969 390 L HN 0.012 nan 8.230 nan 0.000 0.451 391 K N 1.098 121.550 120.400 0.087 0.000 3.619 391 K HA -0.190 4.130 4.320 -0.000 0.000 0.275 391 K C -0.257 176.421 176.600 0.130 0.000 0.993 391 K CA 0.091 56.429 56.287 0.085 0.000 0.787 391 K CB -1.472 31.058 32.500 0.049 0.000 1.431 391 K HN 0.071 nan 8.250 nan 0.000 0.451 392 L N 2.066 123.409 121.223 0.200 0.000 2.513 392 L HA -0.032 4.308 4.340 -0.000 0.000 0.272 392 L C 0.579 177.586 176.870 0.228 0.000 1.187 392 L CA 0.911 55.887 54.840 0.227 0.000 0.895 392 L CB 0.560 42.786 42.059 0.279 0.000 1.147 392 L HN 0.140 nan 8.230 nan 0.000 0.483 393 Q N 3.348 123.234 119.800 0.144 0.000 2.260 393 Q HA 0.081 4.421 4.340 -0.000 0.000 0.242 393 Q C 0.914 176.984 176.000 0.117 0.000 0.932 393 Q CA -0.334 55.562 55.803 0.154 0.000 0.891 393 Q CB 0.894 29.686 28.738 0.090 0.000 1.222 393 Q HN 0.647 nan 8.270 nan 0.000 0.453 394 H N 2.786 121.939 119.070 0.138 0.000 2.387 394 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 394 H C 1.353 176.653 175.328 -0.047 0.000 1.099 394 H CA 2.031 58.108 56.048 0.048 0.000 1.315 394 H CB 0.623 30.515 29.762 0.216 0.000 1.380 394 H HN 0.551 nan 8.280 nan 0.000 0.513 395 K N 0.150 120.646 120.400 0.160 0.000 2.243 395 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 395 K C 1.876 178.491 176.600 0.026 0.000 1.051 395 K CA 0.742 57.085 56.287 0.094 0.000 0.970 395 K CB 0.121 32.679 32.500 0.095 0.000 0.755 395 K HN 0.264 nan 8.250 nan 0.000 0.465 396 E N 0.887 121.090 120.200 0.005 0.000 2.072 396 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 396 E C 1.864 178.404 176.600 -0.099 0.000 0.985 396 E CA 1.247 57.637 56.400 -0.017 0.000 0.801 396 E CB -0.299 29.409 29.700 0.013 0.000 0.750 396 E HN 0.370 nan 8.360 nan 0.000 0.452 397 Y N 1.617 121.704 120.300 -0.354 0.000 2.165 397 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 397 Y C 1.849 177.500 175.900 -0.414 0.000 1.155 397 Y CA 1.380 59.121 58.100 -0.598 0.000 1.164 397 Y CB -0.231 37.400 38.460 -1.382 0.000 0.978 397 Y HN -0.052 nan 8.280 nan 0.000 0.513 398 L N -1.108 119.864 121.223 -0.419 0.000 2.083 398 L HA -0.282 4.058 4.340 -0.000 0.000 0.209 398 L C 2.604 179.344 176.870 -0.217 0.000 1.083 398 L CA 1.347 55.987 54.840 -0.333 0.000 0.752 398 L CB -0.861 41.173 42.059 -0.042 0.000 0.899 398 L HN 0.370 nan 8.230 nan 0.000 0.433 399 C N -1.314 117.905 119.300 -0.135 0.000 2.476 399 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 399 C C 2.818 177.755 174.990 -0.088 0.000 1.274 399 C CA 0.180 59.158 59.018 -0.066 0.000 1.713 399 C CB -0.386 27.348 27.740 -0.010 0.000 2.039 399 C HN 0.318 nan 8.230 nan 0.000 0.484 400 V N 1.305 121.136 119.914 -0.137 0.000 2.282 400 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 400 V C 2.538 178.553 176.094 -0.132 0.000 1.057 400 V CA 2.337 64.571 62.300 -0.110 0.000 1.032 400 V CB -0.661 31.090 31.823 -0.119 0.000 0.645 400 V HN 0.583 nan 8.190 nan 0.000 0.447 401 K N -0.172 120.055 120.400 -0.289 0.000 2.147 401 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 401 K C 2.121 178.783 176.600 0.105 0.000 1.049 401 K CA 1.426 57.582 56.287 -0.219 0.000 0.936 401 K CB -0.287 31.883 32.500 -0.549 0.000 0.722 401 K HN 0.461 nan 8.250 nan 0.000 0.446 402 A N 0.778 123.663 122.820 0.108 0.000 1.930 402 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 402 A C 2.050 179.665 177.584 0.052 0.000 1.175 402 A CA 1.332 53.433 52.037 0.106 0.000 0.627 402 A CB -0.360 18.635 19.000 -0.008 0.000 0.815 402 A HN 0.302 nan 8.150 nan 0.000 0.443 403 M N -0.653 118.963 119.600 0.027 0.000 2.132 403 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 403 M C 2.053 178.383 176.300 0.049 0.000 1.065 403 M CA 1.361 56.677 55.300 0.028 0.000 1.122 403 M CB -0.515 32.096 32.600 0.018 0.000 1.365 403 M HN 0.379 nan 8.290 nan 0.000 0.411 404 I N 0.357 120.960 120.570 0.054 0.000 2.151 404 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 404 I C 2.475 178.647 176.117 0.091 0.000 1.080 404 I CA 1.196 62.534 61.300 0.063 0.000 1.339 404 I CB -0.469 37.559 38.000 0.046 0.000 1.039 404 I HN 0.301 nan 8.210 nan 0.000 0.409 405 L N 0.993 122.296 121.223 0.134 0.000 1.988 405 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 405 L C 2.269 179.205 176.870 0.111 0.000 1.071 405 L CA 1.848 56.773 54.840 0.142 0.000 0.744 405 L CB -0.594 41.551 42.059 0.144 0.000 0.893 405 L HN 0.109 nan 8.230 nan 0.000 0.433 406 L N -0.087 121.186 121.223 0.084 0.000 2.265 406 L HA -0.144 4.195 4.340 -0.000 0.000 0.215 406 L C 1.548 178.464 176.870 0.077 0.000 1.117 406 L CA 1.299 56.192 54.840 0.089 0.000 0.782 406 L CB -0.701 41.394 42.059 0.059 0.000 0.914 406 L HN 0.460 nan 8.230 nan 0.000 0.441 407 N N -0.846 117.893 118.700 0.066 0.000 2.203 407 N HA -0.052 4.688 4.740 -0.000 0.000 0.207 407 N C 1.720 177.262 175.510 0.055 0.000 1.130 407 N CA 0.576 53.656 53.050 0.051 0.000 0.861 407 N CB 0.281 38.790 38.487 0.038 0.000 1.005 407 N HN 0.175 nan 8.380 nan 0.000 0.507 408 S N -1.950 113.795 115.700 0.075 0.000 2.383 408 S HA 0.030 4.500 4.470 -0.000 0.000 0.227 408 S C 0.865 175.514 174.600 0.082 0.000 1.026 408 S CA 0.261 58.507 58.200 0.077 0.000 0.981 408 S CB -0.204 63.056 63.200 0.099 0.000 0.818 408 S HN 0.110 nan 8.310 nan 0.000 0.472 409 S N -0.153 115.604 115.700 0.094 0.000 2.502 409 S HA 0.576 5.046 4.470 -0.000 0.000 0.304 409 S C 0.553 175.195 174.600 0.071 0.000 1.097 409 S CA -0.847 57.422 58.200 0.116 0.000 1.045 409 S CB 1.119 64.418 63.200 0.166 0.000 1.019 409 S HN 0.250 nan 8.310 nan 0.000 0.481 410 M N 3.386 122.978 119.600 -0.014 0.000 2.160 410 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 410 M C 1.202 177.448 176.300 -0.089 0.000 1.073 410 M CA 1.633 56.862 55.300 -0.118 0.000 1.142 410 M CB -1.276 31.159 32.600 -0.276 0.000 1.358 410 M HN 0.888 nan 8.290 nan 0.000 0.422 411 Y N 1.229 121.556 120.300 0.045 0.000 2.062 411 Y HA -0.229 4.321 4.550 -0.000 0.000 0.276 411 Y C -0.399 175.543 175.900 0.070 0.000 1.189 411 Y CA 1.970 60.105 58.100 0.059 0.000 1.130 411 Y CB -2.752 35.749 38.460 0.069 0.000 0.959 411 Y HN 0.309 nan 8.280 nan 0.000 0.499 412 P HA -0.112 nan 4.420 nan 0.000 0.242 412 P C 0.800 178.165 177.300 0.108 0.000 1.198 412 P CA 1.257 64.453 63.100 0.161 0.000 0.756 412 P CB 0.155 31.927 31.700 0.121 0.000 0.911 413 L N -0.936 120.338 121.223 0.084 0.000 2.878 413 L HA 0.190 4.530 4.340 -0.000 0.000 0.253 413 L C 0.689 177.582 176.870 0.040 0.000 1.135 413 L CA -0.019 54.852 54.840 0.052 0.000 0.943 413 L CB 0.823 42.901 42.059 0.031 0.000 1.307 413 L HN -0.172 nan 8.230 nan 0.000 0.545 423 S N 1.624 117.345 115.700 0.036 0.000 2.368 423 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 423 S C 2.366 176.990 174.600 0.039 0.000 1.030 423 S CA 2.257 60.483 58.200 0.044 0.000 0.999 423 S CB -0.524 62.704 63.200 0.046 0.000 0.844 423 S HN 0.774 nan 8.310 nan 0.000 0.459 424 R N 1.144 121.661 120.500 0.029 0.000 2.103 424 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 424 R C 2.198 178.525 176.300 0.045 0.000 1.142 424 R CA 2.186 58.303 56.100 0.028 0.000 0.960 424 R CB -1.377 28.926 30.300 0.005 0.000 0.858 424 R HN 0.668 nan 8.270 nan 0.000 0.439 425 K N -0.374 120.045 120.400 0.032 0.000 2.057 425 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 425 K C 2.246 178.892 176.600 0.077 0.000 1.050 425 K CA 1.240 57.555 56.287 0.046 0.000 0.935 425 K CB -0.275 32.230 32.500 0.009 0.000 0.715 425 K HN 0.248 nan 8.250 nan 0.000 0.439 426 L N 1.198 122.454 121.223 0.055 0.000 2.017 426 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 426 L C 2.223 179.132 176.870 0.065 0.000 1.073 426 L CA 1.781 56.656 54.840 0.058 0.000 0.745 426 L CB -0.666 41.425 42.059 0.053 0.000 0.894 426 L HN 0.121 nan 8.230 nan 0.000 0.432 427 A N -1.386 121.474 122.820 0.066 0.000 1.908 427 A HA -0.327 3.992 4.320 -0.000 0.000 0.218 427 A C 2.281 179.907 177.584 0.070 0.000 1.181 427 A CA 1.947 54.019 52.037 0.059 0.000 0.627 427 A CB -1.098 17.936 19.000 0.057 0.000 0.818 427 A HN 0.725 nan 8.150 nan 0.000 0.445 428 H N -0.455 118.619 119.070 0.006 0.000 2.319 428 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 428 H C 1.818 177.147 175.328 0.003 0.000 1.092 428 H CA 1.955 58.004 56.048 0.002 0.000 1.302 428 H CB -0.286 29.475 29.762 -0.003 0.000 1.373 428 H HN 0.351 nan 8.280 nan 0.000 0.497 429 L N -0.648 120.592 121.223 0.028 0.000 2.042 429 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 429 L C 2.219 179.059 176.870 -0.049 0.000 1.076 429 L CA 0.893 55.720 54.840 -0.021 0.000 0.749 429 L CB -0.275 41.811 42.059 0.046 0.000 0.893 429 L HN 0.332 nan 8.230 nan 0.000 0.432 430 L N -0.124 121.089 121.223 -0.016 0.000 2.131 430 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 430 L C 2.164 179.010 176.870 -0.039 0.000 1.092 430 L CA 1.663 56.495 54.840 -0.012 0.000 0.759 430 L CB -0.979 41.087 42.059 0.011 0.000 0.903 430 L HN 0.300 nan 8.230 nan 0.000 0.435 431 N N -0.433 118.222 118.700 -0.075 0.000 2.270 431 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 431 N C 1.789 177.224 175.510 -0.124 0.000 1.016 431 N CA 1.214 54.210 53.050 -0.091 0.000 0.870 431 N CB -0.057 38.364 38.487 -0.110 0.000 0.979 431 N HN 0.433 nan 8.380 nan 0.000 0.431 432 A N 1.016 123.722 122.820 -0.191 0.000 1.858 432 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 432 A C 2.502 180.035 177.584 -0.085 0.000 1.190 432 A CA 1.372 53.306 52.037 -0.173 0.000 0.617 432 A CB -0.881 17.998 19.000 -0.202 0.000 0.827 432 A HN 0.079 nan 8.150 nan 0.000 0.443 433 V N -0.043 119.833 119.914 -0.062 0.000 2.332 433 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 433 V C 2.739 178.831 176.094 -0.004 0.000 1.055 433 V CA 2.497 64.779 62.300 -0.029 0.000 1.038 433 V CB -1.384 30.424 31.823 -0.025 0.000 0.651 433 V HN 0.626 nan 8.190 nan 0.000 0.450 434 T N -0.577 113.971 114.554 -0.009 0.000 2.708 434 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 434 T C 1.736 176.453 174.700 0.028 0.000 1.037 434 T CA 1.691 63.797 62.100 0.010 0.000 1.146 434 T CB -0.418 68.451 68.868 0.001 0.000 0.865 434 T HN 0.468 nan 8.240 nan 0.000 0.435 435 D N 1.147 121.554 120.400 0.012 0.000 2.123 435 D HA -0.083 4.556 4.640 -0.000 0.000 0.196 435 D C 2.367 178.730 176.300 0.105 0.000 0.992 435 D CA 1.321 55.344 54.000 0.039 0.000 0.833 435 D CB -0.315 40.481 40.800 -0.006 0.000 0.954 435 D HN 0.402 nan 8.370 nan 0.000 0.455 436 A N 0.933 123.801 122.820 0.080 0.000 1.877 436 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 436 A C 2.204 179.932 177.584 0.240 0.000 1.186 436 A CA 1.172 53.306 52.037 0.161 0.000 0.620 436 A CB -0.775 18.269 19.000 0.073 0.000 0.822 436 A HN 0.264 nan 8.150 nan 0.000 0.443 437 L N 0.008 121.308 121.223 0.128 0.000 2.046 437 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 437 L C 2.321 179.246 176.870 0.091 0.000 1.077 437 L CA 1.995 56.891 54.840 0.094 0.000 0.747 437 L CB -0.583 41.507 42.059 0.052 0.000 0.896 437 L HN 0.138 nan 8.230 nan 0.000 0.432 438 V N -1.186 118.788 119.914 0.100 0.000 2.490 438 V HA -0.274 3.845 4.120 -0.000 0.000 0.250 438 V C 2.115 178.273 176.094 0.107 0.000 1.061 438 V CA 1.846 64.195 62.300 0.082 0.000 1.064 438 V CB -0.934 30.936 31.823 0.078 0.000 0.670 438 V HN 0.797 nan 8.190 nan 0.000 0.461 439 W N 0.420 121.718 121.300 -0.004 0.000 2.379 439 W HA -0.145 4.515 4.660 -0.000 0.000 0.307 439 W C 2.255 178.776 176.519 0.002 0.000 1.200 439 W CA 1.759 59.103 57.345 -0.002 0.000 1.297 439 W CB -0.558 28.898 29.460 -0.006 0.000 1.140 439 W HN 0.019 nan 8.180 nan 0.000 0.507 440 V N 1.676 121.505 119.914 -0.141 0.000 2.282 440 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 440 V C 2.293 178.213 176.094 -0.290 0.000 1.057 440 V CA 2.389 64.481 62.300 -0.347 0.000 1.032 440 V CB -0.890 30.901 31.823 -0.054 0.000 0.645 440 V HN 0.242 nan 8.190 nan 0.000 0.447 441 I N -0.050 120.435 120.570 -0.142 0.000 2.394 441 I HA -0.198 3.971 4.170 -0.000 0.000 0.251 441 I C 2.601 178.640 176.117 -0.131 0.000 1.136 441 I CA 1.178 62.418 61.300 -0.100 0.000 1.425 441 I CB -0.590 37.388 38.000 -0.036 0.000 1.079 441 I HN 0.295 nan 8.210 nan 0.000 0.425 442 A N 2.203 124.925 122.820 -0.163 0.000 1.851 442 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 442 A C 2.215 179.684 177.584 -0.193 0.000 1.195 442 A CA 2.100 54.049 52.037 -0.146 0.000 0.622 442 A CB -0.687 18.244 19.000 -0.115 0.000 0.831 442 A HN 0.549 nan 8.150 nan 0.000 0.444 443 K N 0.086 120.280 120.400 -0.343 0.000 2.585 443 K HA 0.003 4.323 4.320 -0.000 0.000 0.194 443 K C 1.544 178.029 176.600 -0.191 0.000 1.037 443 K CA 1.207 57.321 56.287 -0.289 0.000 0.964 443 K CB -0.332 31.903 32.500 -0.442 0.000 0.787 443 K HN 0.260 nan 8.250 nan 0.000 0.488 444 S N 0.367 115.969 115.700 -0.163 0.000 2.474 444 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 444 S C 1.573 176.130 174.600 -0.071 0.000 0.997 444 S CA 1.082 59.221 58.200 -0.102 0.000 0.949 444 S CB -0.631 62.522 63.200 -0.078 0.000 0.766 444 S HN 0.768 nan 8.310 nan 0.000 0.517 445 G N 0.957 109.714 108.800 -0.072 0.000 2.212 445 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.266 445 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.266 445 G C 0.355 175.235 174.900 -0.034 0.000 0.978 445 G CA 0.453 45.524 45.100 -0.048 0.000 0.632 445 G HN 0.934 nan 8.290 nan 0.000 0.537 446 I N 0.550 121.100 120.570 -0.033 0.000 3.194 446 I HA 0.580 4.750 4.170 -0.000 0.000 0.283 446 I C 1.231 177.337 176.117 -0.019 0.000 1.199 446 I CA -0.219 61.067 61.300 -0.022 0.000 1.328 446 I CB 0.413 38.401 38.000 -0.019 0.000 1.404 446 I HN 0.455 nan 8.210 nan 0.000 0.618 447 S N 2.679 118.371 115.700 -0.013 0.000 2.611 447 S HA 0.060 4.530 4.470 -0.000 0.000 0.252 447 S C 0.951 175.546 174.600 -0.008 0.000 1.369 447 S CA 0.046 58.240 58.200 -0.009 0.000 0.975 447 S CB 0.823 64.019 63.200 -0.006 0.000 0.937 447 S HN 0.740 nan 8.310 nan 0.000 0.584 448 S N -0.045 115.652 115.700 -0.004 0.000 2.446 448 S HA -0.014 4.455 4.470 -0.000 0.000 0.225 448 S C 1.889 176.488 174.600 -0.000 0.000 1.016 448 S CA 0.418 58.617 58.200 -0.002 0.000 0.943 448 S CB -0.355 62.846 63.200 0.001 0.000 0.786 448 S HN 0.712 nan 8.310 nan 0.000 0.508 449 Q N 1.263 121.063 119.800 -0.001 0.000 2.137 449 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 449 Q C 1.824 177.823 176.000 -0.001 0.000 0.960 449 Q CA 1.095 56.898 55.803 -0.000 0.000 0.847 449 Q CB -0.079 28.658 28.738 -0.001 0.000 0.915 449 Q HN 0.607 nan 8.270 nan 0.000 0.448 450 Q N -0.135 119.663 119.800 -0.003 0.000 2.119 450 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 450 Q C 2.139 178.138 176.000 -0.002 0.000 0.972 450 Q CA 1.149 56.950 55.803 -0.003 0.000 0.847 450 Q CB 0.020 28.755 28.738 -0.005 0.000 0.903 450 Q HN 0.439 nan 8.270 nan 0.000 0.433 451 Q N -0.081 119.716 119.800 -0.004 0.000 2.096 451 Q HA -0.145 4.194 4.340 -0.000 0.000 0.204 451 Q C 2.202 178.203 176.000 0.003 0.000 0.982 451 Q CA 1.467 57.267 55.803 -0.005 0.000 0.850 451 Q CB 0.010 28.744 28.738 -0.007 0.000 0.901 451 Q HN 0.216 nan 8.270 nan 0.000 0.422 452 S N 0.230 115.932 115.700 0.004 0.000 2.387 452 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 452 S C 1.776 176.380 174.600 0.007 0.000 1.026 452 S CA 0.929 59.133 58.200 0.007 0.000 0.972 452 S CB -0.076 63.127 63.200 0.006 0.000 0.814 452 S HN 0.225 nan 8.310 nan 0.000 0.477 453 M N 1.342 120.944 119.600 0.005 0.000 2.132 453 M HA 0.044 4.524 4.480 -0.000 0.000 0.263 453 M C 1.999 178.304 176.300 0.008 0.000 1.065 453 M CA 1.295 56.598 55.300 0.005 0.000 1.122 453 M CB -0.226 32.375 32.600 0.002 0.000 1.365 453 M HN 0.096 nan 8.290 nan 0.000 0.411 454 R N -0.516 119.989 120.500 0.009 0.000 2.092 454 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 454 R C 2.003 178.318 176.300 0.024 0.000 1.119 454 R CA 1.373 57.482 56.100 0.016 0.000 0.970 454 R CB -0.461 29.847 30.300 0.014 0.000 0.864 454 R HN 0.355 nan 8.270 nan 0.000 0.440 455 L N 0.638 121.874 121.223 0.021 0.000 1.994 455 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 455 L C 2.228 179.114 176.870 0.027 0.000 1.071 455 L CA 2.269 57.125 54.840 0.026 0.000 0.745 455 L CB -0.913 41.159 42.059 0.021 0.000 0.892 455 L HN 0.232 nan 8.230 nan 0.000 0.431 456 A N -0.462 122.370 122.820 0.019 0.000 1.883 456 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 456 A C 2.140 179.736 177.584 0.018 0.000 1.186 456 A CA 2.254 54.301 52.037 0.017 0.000 0.624 456 A CB -1.121 17.885 19.000 0.010 0.000 0.822 456 A HN 0.720 nan 8.150 nan 0.000 0.444 457 N N -0.634 118.075 118.700 0.015 0.000 2.104 457 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 457 N C 1.472 176.990 175.510 0.013 0.000 1.024 457 N CA 1.146 54.199 53.050 0.006 0.000 0.853 457 N CB -0.173 38.313 38.487 -0.000 0.000 1.008 457 N HN 0.264 nan 8.380 nan 0.000 0.424 458 L N 1.124 122.375 121.223 0.046 0.000 2.056 458 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 458 L C 2.038 178.966 176.870 0.096 0.000 1.078 458 L CA 1.258 56.157 54.840 0.098 0.000 0.749 458 L CB -0.905 41.225 42.059 0.118 0.000 0.901 458 L HN 0.242 nan 8.230 nan 0.000 0.433 459 L N -1.815 119.447 121.223 0.065 0.000 2.056 459 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 459 L C 2.526 179.426 176.870 0.050 0.000 1.078 459 L CA 1.126 56.000 54.840 0.057 0.000 0.749 459 L CB -0.477 41.604 42.059 0.037 0.000 0.901 459 L HN 0.282 nan 8.230 nan 0.000 0.433 460 M N -0.457 119.166 119.600 0.039 0.000 2.213 460 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 460 M C 2.281 178.633 176.300 0.087 0.000 1.062 460 M CA 1.595 56.919 55.300 0.041 0.000 1.105 460 M CB -0.327 32.298 32.600 0.042 0.000 1.385 460 M HN 0.278 nan 8.290 nan 0.000 0.417 461 L N 0.155 121.420 121.223 0.070 0.000 2.187 461 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 461 L C 2.282 179.239 176.870 0.145 0.000 1.100 461 L CA 0.910 55.790 54.840 0.066 0.000 0.765 461 L CB -0.571 41.356 42.059 -0.219 0.000 0.904 461 L HN 0.396 nan 8.230 nan 0.000 0.437 462 L N -1.120 120.177 121.223 0.124 0.000 2.127 462 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 462 L C 2.631 179.536 176.870 0.058 0.000 1.089 462 L CA 1.104 56.011 54.840 0.110 0.000 0.757 462 L CB -0.635 41.470 42.059 0.076 0.000 0.899 462 L HN 0.243 nan 8.230 nan 0.000 0.434 463 S N -1.162 114.531 115.700 -0.013 0.000 2.382 463 S HA -0.193 4.276 4.470 -0.000 0.000 0.228 463 S C 1.752 176.259 174.600 -0.154 0.000 1.027 463 S CA 1.232 59.354 58.200 -0.131 0.000 0.991 463 S CB -0.301 62.740 63.200 -0.264 0.000 0.823 463 S HN 0.548 nan 8.310 nan 0.000 0.469 464 H N 0.061 119.164 119.070 0.056 0.000 2.395 464 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 464 H C 2.078 177.475 175.328 0.115 0.000 1.070 464 H CA 1.185 57.293 56.048 0.101 0.000 1.356 464 H CB -0.191 29.594 29.762 0.038 0.000 1.401 464 H HN 0.138 nan 8.280 nan 0.000 0.524 465 V N 0.798 120.832 119.914 0.201 0.000 2.295 465 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 465 V C 2.493 178.648 176.094 0.102 0.000 1.049 465 V CA 1.967 64.362 62.300 0.159 0.000 1.024 465 V CB -0.381 31.544 31.823 0.171 0.000 0.648 465 V HN 0.254 nan 8.190 nan 0.000 0.447 466 R N 0.025 120.576 120.500 0.084 0.000 2.080 466 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 466 R C 2.351 178.709 176.300 0.096 0.000 1.137 466 R CA 2.199 58.334 56.100 0.057 0.000 0.943 466 R CB -1.037 29.282 30.300 0.032 0.000 0.846 466 R HN 0.652 nan 8.270 nan 0.000 0.431 467 H N -0.006 119.057 119.070 -0.013 0.000 2.252 467 H HA -0.086 4.470 4.556 -0.000 0.000 0.292 467 H C 1.697 177.036 175.328 0.019 0.000 1.082 467 H CA 2.553 58.598 56.048 -0.006 0.000 1.229 467 H CB -0.874 28.878 29.762 -0.016 0.000 1.353 467 H HN 0.324 nan 8.280 nan 0.000 0.488 468 A N -0.560 122.259 122.820 -0.001 0.000 1.948 468 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 468 A C 2.795 180.361 177.584 -0.031 0.000 1.177 468 A CA 2.356 54.359 52.037 -0.057 0.000 0.636 468 A CB -1.296 17.713 19.000 0.015 0.000 0.815 468 A HN 0.549 nan 8.150 nan 0.000 0.449 469 S N -0.077 115.616 115.700 -0.011 0.000 2.370 469 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 469 S C 1.963 176.525 174.600 -0.063 0.000 1.033 469 S CA 1.667 59.832 58.200 -0.058 0.000 1.011 469 S CB -0.570 62.590 63.200 -0.068 0.000 0.852 469 S HN 0.685 nan 8.310 nan 0.000 0.457 470 N N 1.199 119.891 118.700 -0.014 0.000 2.142 470 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 470 N C 1.671 177.183 175.510 0.003 0.000 1.023 470 N CA 0.899 53.952 53.050 0.005 0.000 0.852 470 N CB -0.312 38.214 38.487 0.065 0.000 0.998 470 N HN 0.335 nan 8.380 nan 0.000 0.424 471 K N 0.681 121.068 120.400 -0.021 0.000 2.147 471 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 471 K C 1.994 178.615 176.600 0.036 0.000 1.049 471 K CA 0.838 57.119 56.287 -0.010 0.000 0.936 471 K CB -0.785 31.670 32.500 -0.076 0.000 0.722 471 K HN 0.259 nan 8.250 nan 0.000 0.446 472 G N 1.067 109.875 108.800 0.012 0.000 2.404 472 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 472 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 472 G C 1.552 176.484 174.900 0.053 0.000 1.174 472 G CA 0.410 45.531 45.100 0.033 0.000 0.780 472 G HN 0.090 nan 8.290 nan 0.000 0.537 473 M N 0.568 120.164 119.600 -0.007 0.000 2.086 473 M HA -0.024 4.455 4.480 -0.000 0.000 0.261 473 M C 2.260 178.590 176.300 0.050 0.000 1.067 473 M CA 1.270 56.572 55.300 0.004 0.000 1.116 473 M CB -1.106 31.463 32.600 -0.052 0.000 1.348 473 M HN 0.448 nan 8.290 nan 0.000 0.407 474 E N -0.557 119.670 120.200 0.045 0.000 2.038 474 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 474 E C 2.215 178.851 176.600 0.060 0.000 1.000 474 E CA 1.325 57.750 56.400 0.041 0.000 0.803 474 E CB -0.224 29.498 29.700 0.038 0.000 0.750 474 E HN 0.463 nan 8.360 nan 0.000 0.448 475 H N 0.606 119.682 119.070 0.009 0.000 2.352 475 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 475 H C 2.293 177.638 175.328 0.027 0.000 1.097 475 H CA 1.659 57.715 56.048 0.013 0.000 1.311 475 H CB -0.181 29.588 29.762 0.012 0.000 1.377 475 H HN 0.282 nan 8.280 nan 0.000 0.504 476 L N 0.801 122.173 121.223 0.249 0.000 2.131 476 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 476 L C 2.287 179.225 176.870 0.114 0.000 1.092 476 L CA 1.276 56.243 54.840 0.212 0.000 0.759 476 L CB -0.559 41.635 42.059 0.224 0.000 0.903 476 L HN 0.239 nan 8.230 nan 0.000 0.435 477 L N -0.708 120.554 121.223 0.065 0.000 2.341 477 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 477 L C 1.347 178.210 176.870 -0.012 0.000 1.115 477 L CA 0.260 55.115 54.840 0.024 0.000 0.820 477 L CB -0.551 41.508 42.059 0.000 0.000 0.944 477 L HN 0.277 nan 8.230 nan 0.000 0.452 478 N N -0.185 118.483 118.700 -0.053 0.000 2.434 478 N HA 0.065 4.805 4.740 -0.000 0.000 0.196 478 N C 0.205 175.650 175.510 -0.108 0.000 1.183 478 N CA 0.491 53.483 53.050 -0.098 0.000 0.849 478 N CB 0.206 38.594 38.487 -0.166 0.000 0.992 478 N HN 0.169 nan 8.380 nan 0.000 0.460 479 M N 0.857 120.423 119.600 -0.056 0.000 2.318 479 M HA 0.403 4.883 4.480 -0.000 0.000 0.347 479 M C 0.619 176.916 176.300 -0.006 0.000 1.175 479 M CA -0.268 55.014 55.300 -0.030 0.000 1.075 479 M CB 1.136 33.752 32.600 0.026 0.000 1.614 479 M HN 0.003 nan 8.290 nan 0.000 0.456 486 P HA 0.226 nan 4.420 nan 0.000 0.247 486 P C 0.792 178.099 177.300 0.012 0.000 1.756 486 P CA 0.066 63.190 63.100 0.040 0.000 1.117 486 P CB 1.094 32.814 31.700 0.034 0.000 1.869 487 V N 2.157 122.083 119.914 0.020 0.000 2.255 487 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 487 V C 2.209 178.192 176.094 -0.185 0.000 1.051 487 V CA 1.707 63.957 62.300 -0.083 0.000 1.018 487 V CB -1.655 30.136 31.823 -0.053 0.000 0.641 487 V HN 0.316 nan 8.190 nan 0.000 0.445 488 Y N 1.529 121.749 120.300 -0.134 0.000 2.165 488 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 488 Y C 2.448 178.285 175.900 -0.105 0.000 1.155 488 Y CA 2.114 60.140 58.100 -0.124 0.000 1.164 488 Y CB -0.360 38.144 38.460 0.075 0.000 0.978 488 Y HN 0.337 nan 8.280 nan 0.000 0.513 489 D N -0.031 120.335 120.400 -0.057 0.000 2.144 489 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 489 D C 2.299 178.491 176.300 -0.179 0.000 0.978 489 D CA 1.403 55.343 54.000 -0.101 0.000 0.833 489 D CB -0.374 40.437 40.800 0.018 0.000 0.961 489 D HN 0.404 nan 8.370 nan 0.000 0.470 490 L N 0.494 121.620 121.223 -0.162 0.000 2.131 490 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 490 L C 2.414 179.147 176.870 -0.228 0.000 1.092 490 L CA 0.376 55.121 54.840 -0.160 0.000 0.759 490 L CB -0.238 41.742 42.059 -0.132 0.000 0.903 490 L HN 0.067 nan 8.230 nan 0.000 0.435 491 L N -0.414 120.592 121.223 -0.362 0.000 2.109 491 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 491 L C 2.219 178.889 176.870 -0.333 0.000 1.086 491 L CA 1.595 56.183 54.840 -0.421 0.000 0.760 491 L CB -0.311 41.327 42.059 -0.702 0.000 0.910 491 L HN 0.099 nan 8.230 nan 0.000 0.437 492 L N -0.708 120.281 121.223 -0.390 0.000 2.141 492 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 492 L C 2.475 179.266 176.870 -0.132 0.000 1.094 492 L CA 1.269 55.951 54.840 -0.264 0.000 0.763 492 L CB -0.576 41.315 42.059 -0.279 0.000 0.908 492 L HN 0.398 nan 8.230 nan 0.000 0.437 493 E N -0.037 120.089 120.200 -0.123 0.000 2.047 493 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 493 E C 2.309 178.886 176.600 -0.039 0.000 0.987 493 E CA 1.156 57.515 56.400 -0.068 0.000 0.799 493 E CB -0.098 29.562 29.700 -0.067 0.000 0.752 493 E HN 0.451 nan 8.360 nan 0.000 0.449 494 M N 0.543 120.107 119.600 -0.060 0.000 2.202 494 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 494 M C 2.186 178.548 176.300 0.103 0.000 1.063 494 M CA 1.212 56.498 55.300 -0.024 0.000 1.097 494 M CB -0.143 32.405 32.600 -0.087 0.000 1.382 494 M HN 0.138 nan 8.290 nan 0.000 0.413 495 L N -0.425 120.851 121.223 0.089 0.000 2.201 495 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 495 L C 2.168 179.094 176.870 0.094 0.000 1.105 495 L CA 0.738 55.707 54.840 0.215 0.000 0.775 495 L CB -0.720 41.375 42.059 0.060 0.000 0.913 495 L HN 0.375 nan 8.230 nan 0.000 0.440 496 N N 0.558 119.279 118.700 0.034 0.000 2.290 496 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 496 N C 1.861 177.383 175.510 0.019 0.000 1.016 496 N CA 1.239 54.283 53.050 -0.011 0.000 0.871 496 N CB 0.035 38.513 38.487 -0.015 0.000 0.987 496 N HN 0.180 nan 8.380 nan 0.000 0.431 497 A N 0.025 122.883 122.820 0.063 0.000 1.971 497 A HA -0.181 4.139 4.320 -0.000 0.000 0.222 497 A C 1.112 178.770 177.584 0.122 0.000 1.182 497 A CA 1.987 54.066 52.037 0.070 0.000 0.649 497 A CB -1.146 17.883 19.000 0.049 0.000 0.818 497 A HN 0.815 nan 8.150 nan 0.000 0.458 498 H N 0.000 119.069 119.070 -0.002 0.000 2.539 498 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 498 H CA 0.000 56.054 56.048 0.010 0.000 1.023 498 H CB 0.000 29.775 29.762 0.021 0.000 1.292 498 H HN 0.000 nan 8.280 nan 0.000 0.496