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 1u3q_1_B DATA FIRST_RESID 261 DATA SEQUENCE DALSPEQLVL TLLEAEPPHV LISRPSAPFT EASMMMSLTK LADKELVHMI DATA SEQUENCE SWAKKIPGFV ELSLFDQVRL LESCWMEVLM MGLMWRSIDH PGKLIFAPDL DATA SEQUENCE VLDRDEGKCV EGILEIFDML LATTSRFREL KLQHKEYLCV KAMILLNSSM DATA SEQUENCE XXXXXXXXXX DSSRKLAHLL NAVTDALVWV IAKSGISSQQ QSMRLANLLM DATA SEQUENCE LLSHVRHASN KGMEHLLNMK CKNVVPVYDL LLEMLNA 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 261 D HA 0.000 nan 4.640 nan 0.000 0.175 261 D C 0.000 176.290 176.300 -0.016 0.000 2.045 261 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 261 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 262 A N 0.618 123.431 122.820 -0.012 0.000 2.520 262 A HA 0.433 4.755 4.320 0.002 0.000 0.245 262 A C 0.155 177.722 177.584 -0.029 0.000 1.072 262 A CA -0.265 51.768 52.037 -0.006 0.000 0.761 262 A CB 0.237 19.241 19.000 0.007 0.000 1.004 262 A HN 0.397 nan 8.150 nan 0.000 0.499 263 L N 3.226 124.425 121.223 -0.040 0.000 2.410 263 L HA 0.241 4.582 4.340 0.002 0.000 0.273 263 L C 1.149 177.959 176.870 -0.100 0.000 1.152 263 L CA 0.901 55.697 54.840 -0.075 0.000 0.855 263 L CB 0.628 42.637 42.059 -0.083 0.000 1.129 263 L HN 0.858 nan 8.230 nan 0.000 0.463 264 S N 4.611 120.232 115.700 -0.132 0.000 2.645 264 S HA 0.457 4.928 4.470 0.002 0.000 0.266 264 S C -1.851 172.589 174.600 -0.265 0.000 1.258 264 S CA -0.979 57.117 58.200 -0.172 0.000 0.990 264 S CB 0.638 63.732 63.200 -0.177 0.000 0.967 264 S HN 0.548 nan 8.310 nan 0.000 0.556 265 P HA -0.141 nan 4.420 nan 0.000 0.215 265 P C 1.521 178.376 177.300 -0.742 0.000 1.157 265 P CA 1.514 64.351 63.100 -0.439 0.000 0.868 265 P CB -0.014 31.442 31.700 -0.407 0.000 0.788 266 E N -0.012 119.512 120.200 -1.128 0.000 2.058 266 E HA -0.274 4.077 4.350 0.002 0.000 0.194 266 E C 2.012 178.272 176.600 -0.566 0.000 0.997 266 E CA 1.369 57.014 56.400 -1.259 0.000 0.801 266 E CB -0.391 28.764 29.700 -0.909 0.000 0.746 266 E HN 0.260 nan 8.360 nan 0.000 0.450 267 Q N -0.064 119.513 119.800 -0.372 0.000 2.170 267 Q HA -0.152 4.189 4.340 0.002 0.000 0.203 267 Q C 2.275 178.158 176.000 -0.194 0.000 0.976 267 Q CA 1.107 56.779 55.803 -0.219 0.000 0.858 267 Q CB -0.108 28.533 28.738 -0.161 0.000 0.907 267 Q HN 0.290 nan 8.270 nan 0.000 0.433 268 L N 0.083 121.172 121.223 -0.224 0.000 2.056 268 L HA -0.133 4.209 4.340 0.002 0.000 0.207 268 L C 2.055 178.829 176.870 -0.159 0.000 1.078 268 L CA 1.395 56.130 54.840 -0.176 0.000 0.749 268 L CB -0.465 41.489 42.059 -0.174 0.000 0.901 268 L HN -0.011 nan 8.230 nan 0.000 0.433 269 V N -0.153 119.648 119.914 -0.189 0.000 2.332 269 V HA -0.322 3.799 4.120 0.002 0.000 0.248 269 V C 2.564 178.607 176.094 -0.085 0.000 1.055 269 V CA 2.098 64.330 62.300 -0.113 0.000 1.038 269 V CB -0.637 31.159 31.823 -0.045 0.000 0.651 269 V HN 0.446 nan 8.190 nan 0.000 0.450 270 L N -0.541 120.625 121.223 -0.095 0.000 2.141 270 L HA -0.140 4.202 4.340 0.002 0.000 0.209 270 L C 2.585 179.422 176.870 -0.055 0.000 1.094 270 L CA 1.704 56.512 54.840 -0.054 0.000 0.763 270 L CB -1.083 40.944 42.059 -0.053 0.000 0.908 270 L HN 0.349 nan 8.230 nan 0.000 0.437 271 T N 0.519 115.026 114.554 -0.077 0.000 2.708 271 T HA -0.125 4.226 4.350 0.002 0.000 0.266 271 T C 2.000 176.661 174.700 -0.065 0.000 1.037 271 T CA 1.181 63.238 62.100 -0.071 0.000 1.146 271 T CB -0.208 68.606 68.868 -0.089 0.000 0.865 271 T HN 0.200 nan 8.240 nan 0.000 0.435 272 L N 0.526 121.702 121.223 -0.078 0.000 2.141 272 L HA -0.026 4.315 4.340 0.002 0.000 0.209 272 L C 2.401 179.255 176.870 -0.027 0.000 1.094 272 L CA 0.550 55.355 54.840 -0.058 0.000 0.763 272 L CB -0.526 41.482 42.059 -0.084 0.000 0.908 272 L HN 0.224 nan 8.230 nan 0.000 0.437 273 L N -0.094 121.101 121.223 -0.045 0.000 2.056 273 L HA -0.176 4.165 4.340 0.002 0.000 0.207 273 L C 2.509 179.389 176.870 0.017 0.000 1.078 273 L CA 1.779 56.606 54.840 -0.021 0.000 0.749 273 L CB -0.723 41.335 42.059 -0.002 0.000 0.901 273 L HN 0.202 nan 8.230 nan 0.000 0.433 274 E N 0.109 120.311 120.200 0.004 0.000 2.106 274 E HA -0.147 4.204 4.350 0.002 0.000 0.192 274 E C 1.952 178.565 176.600 0.021 0.000 0.984 274 E CA 1.169 57.574 56.400 0.007 0.000 0.806 274 E CB -0.020 29.675 29.700 -0.008 0.000 0.750 274 E HN 0.582 nan 8.360 nan 0.000 0.458 275 A N 1.042 123.882 122.820 0.034 0.000 2.168 275 A HA -0.055 4.266 4.320 0.002 0.000 0.215 275 A C 0.907 178.606 177.584 0.191 0.000 1.152 275 A CA 0.079 52.168 52.037 0.088 0.000 0.716 275 A CB -0.186 18.841 19.000 0.045 0.000 0.794 275 A HN 0.048 nan 8.150 nan 0.000 0.465 276 E N 1.625 121.902 120.200 0.128 0.000 2.765 276 E HA -0.004 4.347 4.350 0.002 0.000 0.256 276 E C -1.983 174.640 176.600 0.038 0.000 0.935 276 E CA -1.090 55.358 56.400 0.081 0.000 0.954 276 E CB 0.206 29.953 29.700 0.078 0.000 0.908 276 E HN 0.405 nan 8.360 nan 0.000 0.500 277 P HA 0.082 nan 4.420 nan 0.000 0.270 277 P C -2.422 174.820 177.300 -0.097 0.000 1.227 277 P CA -0.844 62.219 63.100 -0.063 0.000 0.788 277 P CB -0.231 31.434 31.700 -0.059 0.000 0.926 278 P HA 0.227 nan 4.420 nan 0.000 0.286 278 P C -0.350 176.932 177.300 -0.030 0.000 1.261 278 P CA -0.366 62.600 63.100 -0.222 0.000 0.821 278 P CB 0.481 31.983 31.700 -0.330 0.000 1.013 279 H N -0.137 118.918 119.070 -0.025 0.000 3.034 279 H HA 0.106 4.663 4.556 0.002 0.000 0.324 279 H C 0.203 175.568 175.328 0.062 0.000 1.015 279 H CA -0.748 55.315 56.048 0.025 0.000 1.429 279 H CB 0.382 30.156 29.762 0.020 0.000 1.429 279 H HN 0.124 nan 8.280 nan 0.000 0.585 280 V N 5.934 125.972 119.914 0.208 0.000 2.530 280 V HA -0.007 4.114 4.120 0.002 0.000 0.282 280 V C 0.655 176.817 176.094 0.114 0.000 1.048 280 V CA -0.230 62.172 62.300 0.169 0.000 0.997 280 V CB 0.980 32.887 31.823 0.139 0.000 0.987 280 V HN 0.596 nan 8.190 nan 0.000 0.477 281 L N 6.636 127.917 121.223 0.097 0.000 2.657 281 L HA 0.499 4.840 4.340 0.002 0.000 0.239 281 L C -0.047 176.853 176.870 0.050 0.000 1.215 281 L CA 0.275 55.156 54.840 0.069 0.000 1.161 281 L CB 0.067 42.165 42.059 0.065 0.000 1.436 281 L HN 0.559 nan 8.230 nan 0.000 0.414 282 I N -0.350 120.250 120.570 0.050 0.000 2.498 282 I HA 0.465 4.636 4.170 0.002 0.000 0.301 282 I C -0.114 176.033 176.117 0.050 0.000 0.984 282 I CA 0.101 61.429 61.300 0.046 0.000 1.204 282 I CB 1.606 39.636 38.000 0.050 0.000 1.362 282 I HN 0.259 nan 8.210 nan 0.000 0.471 283 S N 5.833 121.561 115.700 0.048 0.000 2.600 283 S HA 0.514 4.985 4.470 0.002 0.000 0.300 283 S C -0.605 174.027 174.600 0.053 0.000 1.087 283 S CA -0.766 57.459 58.200 0.042 0.000 0.965 283 S CB 1.782 64.994 63.200 0.020 0.000 1.089 283 S HN 0.613 nan 8.310 nan 0.000 0.496 284 R N 1.061 121.581 120.500 0.033 0.000 2.539 284 R HA 0.303 4.644 4.340 0.002 0.000 0.275 284 R C -2.462 173.768 176.300 -0.116 0.000 1.077 284 R CA -1.255 54.831 56.100 -0.023 0.000 1.097 284 R CB -0.114 30.134 30.300 -0.087 0.000 1.018 284 R HN 0.356 nan 8.270 nan 0.000 0.483 285 P HA -0.046 nan 4.420 nan 0.000 0.271 285 P C 0.400 177.595 177.300 -0.175 0.000 1.238 285 P CA -0.169 62.833 63.100 -0.163 0.000 0.794 285 P CB 0.591 32.186 31.700 -0.174 0.000 0.959 286 S N 0.201 115.836 115.700 -0.108 0.000 2.365 286 S HA -0.131 4.340 4.470 0.002 0.000 0.221 286 S C 0.981 175.514 174.600 -0.111 0.000 1.037 286 S CA 1.461 59.608 58.200 -0.088 0.000 1.060 286 S CB -0.757 62.411 63.200 -0.054 0.000 0.974 286 S HN 0.608 nan 8.310 nan 0.000 0.427 287 A N 1.343 124.095 122.820 -0.113 0.000 2.257 287 A HA 0.708 5.030 4.320 0.002 0.000 0.290 287 A C -2.128 175.347 177.584 -0.181 0.000 1.201 287 A CA -1.419 50.552 52.037 -0.109 0.000 0.863 287 A CB -0.748 18.212 19.000 -0.066 0.000 1.256 287 A HN 0.444 nan 8.150 nan 0.000 0.506 288 P HA 0.207 nan 4.420 nan 0.000 0.278 288 P C -0.788 176.412 177.300 -0.167 0.000 1.270 288 P CA 0.061 63.073 63.100 -0.146 0.000 0.800 288 P CB 0.129 31.809 31.700 -0.033 0.000 1.142 289 F N -0.610 119.344 119.950 0.007 0.000 2.394 289 F HA 0.361 4.890 4.527 0.002 0.000 0.340 289 F C 1.020 176.818 175.800 -0.004 0.000 1.105 289 F CA -0.028 57.974 58.000 0.002 0.000 1.124 289 F CB 0.474 39.476 39.000 0.004 0.000 1.145 289 F HN 0.097 nan 8.300 nan 0.000 0.505 290 T N -0.733 113.970 114.554 0.248 0.000 2.856 290 T HA 0.287 4.638 4.350 0.002 0.000 0.283 290 T C 0.935 175.692 174.700 0.095 0.000 1.008 290 T CA -0.709 61.464 62.100 0.122 0.000 0.997 290 T CB 1.606 70.522 68.868 0.080 0.000 0.992 290 T HN 0.753 nan 8.240 nan 0.000 0.454 291 E N 1.765 121.989 120.200 0.040 0.000 2.149 291 E HA -0.339 4.012 4.350 0.002 0.000 0.215 291 E C 2.201 178.805 176.600 0.006 0.000 1.055 291 E CA 2.179 58.582 56.400 0.004 0.000 0.870 291 E CB -0.568 29.129 29.700 -0.005 0.000 0.764 291 E HN 0.867 nan 8.360 nan 0.000 0.463 292 A N 0.244 123.078 122.820 0.023 0.000 1.902 292 A HA -0.208 4.113 4.320 0.002 0.000 0.217 292 A C 2.316 179.929 177.584 0.048 0.000 1.181 292 A CA 2.294 54.345 52.037 0.023 0.000 0.623 292 A CB -0.723 18.290 19.000 0.022 0.000 0.818 292 A HN 0.478 nan 8.150 nan 0.000 0.443 293 S N -1.024 114.738 115.700 0.103 0.000 2.406 293 S HA -0.100 4.371 4.470 0.002 0.000 0.228 293 S C 2.038 176.755 174.600 0.194 0.000 1.020 293 S CA 1.425 59.734 58.200 0.182 0.000 0.965 293 S CB -0.455 62.893 63.200 0.247 0.000 0.798 293 S HN 0.543 nan 8.310 nan 0.000 0.488 294 M N 0.577 120.193 119.600 0.027 0.000 2.123 294 M HA 0.066 4.547 4.480 0.002 0.000 0.263 294 M C 2.094 178.238 176.300 -0.260 0.000 1.069 294 M CA 1.416 56.435 55.300 -0.468 0.000 1.133 294 M CB -0.214 31.986 32.600 -0.666 0.000 1.356 294 M HN 0.191 nan 8.290 nan 0.000 0.415 295 M N 0.089 119.614 119.600 -0.124 0.000 2.149 295 M HA -0.245 4.236 4.480 0.002 0.000 0.261 295 M C 2.296 178.584 176.300 -0.020 0.000 1.064 295 M CA 1.643 56.908 55.300 -0.059 0.000 1.102 295 M CB -1.302 31.287 32.600 -0.019 0.000 1.369 295 M HN 0.531 nan 8.290 nan 0.000 0.408 296 M N -0.615 118.991 119.600 0.009 0.000 2.086 296 M HA -0.171 4.310 4.480 0.002 0.000 0.261 296 M C 2.095 178.461 176.300 0.110 0.000 1.067 296 M CA 1.766 57.108 55.300 0.070 0.000 1.116 296 M CB -0.354 32.297 32.600 0.085 0.000 1.348 296 M HN 0.160 nan 8.290 nan 0.000 0.407 297 S N 1.149 116.888 115.700 0.066 0.000 2.356 297 S HA -0.061 4.410 4.470 0.002 0.000 0.223 297 S C 1.903 176.497 174.600 -0.010 0.000 1.032 297 S CA 1.209 59.443 58.200 0.058 0.000 1.005 297 S CB -0.336 62.921 63.200 0.096 0.000 0.867 297 S HN 0.541 nan 8.310 nan 0.000 0.449 298 L N 1.279 122.437 121.223 -0.109 0.000 2.201 298 L HA -0.106 4.236 4.340 0.002 0.000 0.212 298 L C 2.772 179.660 176.870 0.030 0.000 1.105 298 L CA 1.517 56.281 54.840 -0.126 0.000 0.775 298 L CB -1.072 40.852 42.059 -0.224 0.000 0.913 298 L HN 0.501 nan 8.230 nan 0.000 0.440 299 T N -3.261 111.352 114.554 0.097 0.000 2.937 299 T HA -0.164 4.187 4.350 0.002 0.000 0.260 299 T C 1.879 176.759 174.700 0.301 0.000 1.051 299 T CA 0.634 62.855 62.100 0.202 0.000 1.141 299 T CB -0.061 68.913 68.868 0.177 0.000 0.879 299 T HN 0.173 nan 8.240 nan 0.000 0.459 300 K N 0.383 120.950 120.400 0.278 0.000 2.057 300 K HA -0.017 4.304 4.320 0.002 0.000 0.206 300 K C 2.270 178.853 176.600 -0.028 0.000 1.050 300 K CA 1.120 57.422 56.287 0.025 0.000 0.935 300 K CB -0.337 32.173 32.500 0.017 0.000 0.715 300 K HN 0.273 nan 8.250 nan 0.000 0.439 301 L N 1.131 122.373 121.223 0.032 0.000 2.017 301 L HA -0.106 4.235 4.340 0.002 0.000 0.208 301 L C 2.177 179.081 176.870 0.056 0.000 1.073 301 L CA 2.187 57.050 54.840 0.040 0.000 0.745 301 L CB -0.852 41.245 42.059 0.062 0.000 0.894 301 L HN 0.204 nan 8.230 nan 0.000 0.432 302 A N -1.044 121.834 122.820 0.096 0.000 1.933 302 A HA -0.263 4.058 4.320 0.002 0.000 0.218 302 A C 2.082 179.702 177.584 0.060 0.000 1.175 302 A CA 1.829 53.946 52.037 0.133 0.000 0.628 302 A CB -0.970 18.159 19.000 0.214 0.000 0.814 302 A HN 0.579 nan 8.150 nan 0.000 0.444 303 D N -0.701 119.709 120.400 0.018 0.000 2.144 303 D HA -0.089 4.553 4.640 0.002 0.000 0.200 303 D C 1.948 178.179 176.300 -0.115 0.000 0.978 303 D CA 1.302 55.269 54.000 -0.054 0.000 0.833 303 D CB -0.026 40.712 40.800 -0.103 0.000 0.961 303 D HN 0.460 nan 8.370 nan 0.000 0.470 304 K N -0.101 120.223 120.400 -0.128 0.000 2.217 304 K HA -0.025 4.296 4.320 0.002 0.000 0.202 304 K C 1.890 178.344 176.600 -0.244 0.000 1.051 304 K CA 0.763 56.929 56.287 -0.203 0.000 0.952 304 K CB 0.130 32.539 32.500 -0.152 0.000 0.736 304 K HN 0.266 nan 8.250 nan 0.000 0.453 305 E N 0.756 120.914 120.200 -0.070 0.000 2.122 305 E HA -0.033 4.318 4.350 0.002 0.000 0.190 305 E C 1.881 178.500 176.600 0.031 0.000 0.977 305 E CA 0.431 56.842 56.400 0.019 0.000 0.820 305 E CB 0.082 29.837 29.700 0.091 0.000 0.770 305 E HN 0.192 nan 8.360 nan 0.000 0.462 306 L N 0.931 122.162 121.223 0.014 0.000 2.191 306 L HA -0.161 4.180 4.340 0.002 0.000 0.212 306 L C 2.334 179.208 176.870 0.006 0.000 1.103 306 L CA 0.602 55.454 54.840 0.021 0.000 0.769 306 L CB -0.375 41.645 42.059 -0.065 0.000 0.908 306 L HN 0.067 nan 8.230 nan 0.000 0.438 307 V N -1.001 118.876 119.914 -0.062 0.000 2.255 307 V HA -0.259 3.862 4.120 0.002 0.000 0.243 307 V C 2.477 178.594 176.094 0.037 0.000 1.038 307 V CA 1.554 63.815 62.300 -0.066 0.000 1.008 307 V CB -0.699 31.014 31.823 -0.182 0.000 0.645 307 V HN 0.414 nan 8.190 nan 0.000 0.449 308 H N -0.802 118.298 119.070 0.052 0.000 2.421 308 H HA -0.127 4.430 4.556 0.002 0.000 0.298 308 H C 2.124 177.522 175.328 0.117 0.000 1.087 308 H CA 1.783 57.873 56.048 0.070 0.000 1.330 308 H CB -0.468 29.324 29.762 0.050 0.000 1.388 308 H HN 0.342 nan 8.280 nan 0.000 0.526 309 M N 0.188 119.925 119.600 0.229 0.000 2.202 309 M HA -0.134 4.347 4.480 0.002 0.000 0.262 309 M C 1.798 178.298 176.300 0.333 0.000 1.063 309 M CA 1.347 56.806 55.300 0.265 0.000 1.097 309 M CB -0.048 32.670 32.600 0.197 0.000 1.382 309 M HN 0.132 nan 8.290 nan 0.000 0.413 310 I N -0.882 119.814 120.570 0.209 0.000 2.286 310 I HA -0.230 3.941 4.170 0.002 0.000 0.245 310 I C 2.189 178.385 176.117 0.131 0.000 1.104 310 I CA 1.026 62.418 61.300 0.153 0.000 1.397 310 I CB -0.427 37.641 38.000 0.114 0.000 1.072 310 I HN 0.219 nan 8.210 nan 0.000 0.417 311 S N 0.030 115.825 115.700 0.158 0.000 2.423 311 S HA -0.211 4.260 4.470 0.002 0.000 0.231 311 S C 1.523 176.197 174.600 0.122 0.000 1.014 311 S CA 1.130 59.407 58.200 0.127 0.000 0.965 311 S CB -0.401 62.885 63.200 0.144 0.000 0.785 311 S HN 0.634 nan 8.310 nan 0.000 0.495 312 W N 2.576 123.853 121.300 -0.038 0.000 2.407 312 W HA 0.071 4.732 4.660 0.001 0.000 0.305 312 W C 2.338 178.748 176.519 -0.182 0.000 1.196 312 W CA 0.866 58.157 57.345 -0.089 0.000 1.311 312 W CB -0.722 28.695 29.460 -0.072 0.000 1.135 312 W HN 0.198 nan 8.180 nan 0.000 0.514 313 A N 1.096 123.648 122.820 -0.446 0.000 1.902 313 A HA -0.220 4.101 4.320 0.002 0.000 0.217 313 A C 1.913 178.967 177.584 -0.883 0.000 1.181 313 A CA 2.060 53.418 52.037 -1.131 0.000 0.623 313 A CB -0.760 17.609 19.000 -1.053 0.000 0.818 313 A HN 0.422 nan 8.150 nan 0.000 0.443 314 K N -0.180 120.058 120.400 -0.270 0.000 2.362 314 K HA -0.062 4.259 4.320 0.002 0.000 0.200 314 K C 1.371 177.938 176.600 -0.055 0.000 1.046 314 K CA 1.158 57.465 56.287 0.033 0.000 0.952 314 K CB -0.059 32.493 32.500 0.087 0.000 0.753 314 K HN 0.417 nan 8.250 nan 0.000 0.466 315 K N 0.560 120.851 120.400 -0.182 0.000 2.404 315 K HA 0.150 4.471 4.320 0.002 0.000 0.194 315 K C 0.293 176.767 176.600 -0.210 0.000 1.023 315 K CA 0.118 56.315 56.287 -0.151 0.000 1.094 315 K CB 0.321 32.751 32.500 -0.117 0.000 0.841 315 K HN 0.097 nan 8.250 nan 0.000 0.523 316 I N 3.060 123.433 120.570 -0.328 0.000 2.371 316 I HA 0.106 4.277 4.170 0.002 0.000 0.290 316 I C -2.263 173.780 176.117 -0.124 0.000 1.028 316 I CA -2.524 58.590 61.300 -0.311 0.000 1.345 316 I CB 0.722 38.401 38.000 -0.535 0.000 1.407 316 I HN -0.274 nan 8.210 nan 0.000 0.501 317 P HA -0.086 nan 4.420 nan 0.000 0.257 317 P C 0.849 178.147 177.300 -0.004 0.000 1.162 317 P CA 1.036 64.106 63.100 -0.050 0.000 0.762 317 P CB 0.325 31.981 31.700 -0.072 0.000 0.753 318 G N 2.737 111.549 108.800 0.020 0.000 2.212 318 G HA2 -0.391 3.570 3.960 0.002 0.000 0.266 318 G HA3 -0.391 3.570 3.960 0.002 0.000 0.266 318 G C 0.853 175.781 174.900 0.046 0.000 0.978 318 G CA 0.306 45.427 45.100 0.035 0.000 0.632 318 G HN 0.498 nan 8.290 nan 0.000 0.537 319 F N 1.959 121.858 119.950 -0.085 0.000 2.075 319 F HA -0.052 4.476 4.527 0.002 0.000 0.297 319 F C 2.705 178.467 175.800 -0.062 0.000 1.113 319 F CA 2.885 60.830 58.000 -0.091 0.000 1.218 319 F CB -0.411 38.500 39.000 -0.148 0.000 0.984 319 F HN 0.459 nan 8.300 nan 0.000 0.472 320 V N -2.220 117.684 119.914 -0.017 0.000 3.241 320 V HA -0.116 4.005 4.120 0.002 0.000 0.269 320 V C 1.508 177.532 176.094 -0.116 0.000 1.151 320 V CA 1.712 63.956 62.300 -0.093 0.000 1.158 320 V CB -1.021 30.805 31.823 0.006 0.000 0.764 320 V HN 0.390 nan 8.190 nan 0.000 0.508 321 E N 0.150 120.290 120.200 -0.100 0.000 2.447 321 E HA 0.296 4.647 4.350 0.002 0.000 0.195 321 E C 0.732 177.269 176.600 -0.104 0.000 1.028 321 E CA -0.198 56.156 56.400 -0.076 0.000 0.876 321 E CB 0.152 29.829 29.700 -0.038 0.000 0.885 321 E HN 0.616 nan 8.360 nan 0.000 0.500 322 L N 1.229 122.342 121.223 -0.183 0.000 2.472 322 L HA 0.111 4.452 4.340 0.002 0.000 0.260 322 L C 0.867 177.635 176.870 -0.170 0.000 1.209 322 L CA -0.560 54.168 54.840 -0.186 0.000 0.817 322 L CB 0.595 42.472 42.059 -0.304 0.000 1.106 322 L HN 0.086 nan 8.230 nan 0.000 0.479 323 S N 0.441 116.084 115.700 -0.096 0.000 2.589 323 S HA 0.059 4.530 4.470 0.002 0.000 0.265 323 S C 0.855 175.404 174.600 -0.085 0.000 1.342 323 S CA -0.592 57.586 58.200 -0.036 0.000 1.005 323 S CB 0.811 64.052 63.200 0.069 0.000 0.909 323 S HN 0.517 nan 8.310 nan 0.000 0.555 324 L N 0.601 121.778 121.223 -0.076 0.000 2.012 324 L HA 0.044 4.385 4.340 0.002 0.000 0.210 324 L C 2.153 178.885 176.870 -0.231 0.000 1.073 324 L CA 1.805 56.524 54.840 -0.203 0.000 0.748 324 L CB -0.994 40.882 42.059 -0.305 0.000 0.891 324 L HN 0.825 nan 8.230 nan 0.000 0.431 325 F N -0.281 119.641 119.950 -0.046 0.000 2.134 325 F HA -0.238 4.290 4.527 0.003 0.000 0.299 325 F C 2.406 178.189 175.800 -0.028 0.000 1.097 325 F CA 1.552 59.537 58.000 -0.025 0.000 1.264 325 F CB -0.754 38.236 39.000 -0.016 0.000 1.001 325 F HN 0.166 nan 8.300 nan 0.000 0.479 326 D N -0.023 120.440 120.400 0.105 0.000 2.117 326 D HA -0.176 4.465 4.640 0.002 0.000 0.197 326 D C 2.204 178.487 176.300 -0.028 0.000 0.987 326 D CA 1.187 55.205 54.000 0.029 0.000 0.829 326 D CB -0.539 40.245 40.800 -0.027 0.000 0.961 326 D HN 0.403 nan 8.370 nan 0.000 0.460 327 Q N 0.232 119.931 119.800 -0.167 0.000 2.077 327 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 327 Q C 2.386 178.450 176.000 0.107 0.000 0.989 327 Q CA 1.100 56.769 55.803 -0.222 0.000 0.853 327 Q CB -0.005 28.509 28.738 -0.373 0.000 0.907 327 Q HN 0.166 nan 8.270 nan 0.000 0.418 328 V N 0.369 120.312 119.914 0.049 0.000 2.548 328 V HA -0.204 3.917 4.120 0.002 0.000 0.249 328 V C 2.222 178.392 176.094 0.126 0.000 1.055 328 V CA 1.657 64.008 62.300 0.084 0.000 1.065 328 V CB -0.496 31.332 31.823 0.009 0.000 0.681 328 V HN 0.283 nan 8.190 nan 0.000 0.462 329 R N 0.154 120.730 120.500 0.125 0.000 2.066 329 R HA -0.103 4.238 4.340 0.002 0.000 0.232 329 R C 2.302 178.697 176.300 0.159 0.000 1.131 329 R CA 1.536 57.718 56.100 0.138 0.000 0.955 329 R CB -0.323 30.052 30.300 0.124 0.000 0.851 329 R HN 0.413 nan 8.270 nan 0.000 0.432 330 L N 0.695 122.022 121.223 0.173 0.000 1.971 330 L HA -0.277 4.065 4.340 0.002 0.000 0.215 330 L C 2.553 179.560 176.870 0.229 0.000 1.072 330 L CA 1.592 56.554 54.840 0.204 0.000 0.758 330 L CB -0.670 41.555 42.059 0.276 0.000 0.889 330 L HN 0.283 nan 8.230 nan 0.000 0.433 331 L N -0.500 120.880 121.223 0.261 0.000 1.970 331 L HA -0.238 4.103 4.340 0.002 0.000 0.212 331 L C 2.646 179.708 176.870 0.320 0.000 1.071 331 L CA 1.537 56.542 54.840 0.276 0.000 0.751 331 L CB -0.607 41.602 42.059 0.249 0.000 0.889 331 L HN 0.276 nan 8.230 nan 0.000 0.432 332 E N -0.745 119.614 120.200 0.265 0.000 2.160 332 E HA -0.240 4.111 4.350 0.002 0.000 0.195 332 E C 2.284 179.117 176.600 0.390 0.000 0.991 332 E CA 1.463 58.050 56.400 0.311 0.000 0.810 332 E CB -0.168 29.645 29.700 0.189 0.000 0.742 332 E HN 0.368 nan 8.360 nan 0.000 0.466 333 S N 0.295 116.151 115.700 0.260 0.000 2.428 333 S HA -0.090 4.381 4.470 0.002 0.000 0.230 333 S C 1.899 176.583 174.600 0.141 0.000 1.014 333 S CA 1.110 59.422 58.200 0.187 0.000 0.957 333 S CB -0.058 63.227 63.200 0.143 0.000 0.784 333 S HN 0.532 nan 8.310 nan 0.000 0.499 334 C N 0.733 120.135 119.300 0.171 0.000 3.512 334 C HA 0.507 4.968 4.460 0.002 0.000 0.276 334 C C 2.171 177.202 174.990 0.068 0.000 1.592 334 C CA -0.566 58.498 59.018 0.077 0.000 1.803 334 C CB -1.641 26.162 27.740 0.106 0.000 2.996 334 C HN 0.786 nan 8.230 nan 0.000 0.590 335 W N 1.665 123.022 121.300 0.096 0.000 2.304 335 W HA -0.259 4.402 4.660 0.001 0.000 0.315 335 W C 1.857 178.416 176.519 0.067 0.000 1.233 335 W CA 1.706 59.103 57.345 0.086 0.000 1.261 335 W CB -1.304 28.206 29.460 0.083 0.000 1.150 335 W HN 0.382 nan 8.180 nan 0.000 0.494 336 M N 1.914 120.951 119.600 -0.937 0.000 2.200 336 M HA -0.077 4.404 4.480 0.002 0.000 0.265 336 M C 2.071 178.180 176.300 -0.318 0.000 1.066 336 M CA 1.993 56.790 55.300 -0.839 0.000 1.127 336 M CB -0.687 31.125 32.600 -1.314 0.000 1.379 336 M HN 0.058 nan 8.290 nan 0.000 0.420 337 E N -1.098 118.962 120.200 -0.232 0.000 2.110 337 E HA -0.160 4.191 4.350 0.002 0.000 0.193 337 E C 1.915 178.498 176.600 -0.029 0.000 0.988 337 E CA 1.476 57.825 56.400 -0.085 0.000 0.804 337 E CB -0.227 29.452 29.700 -0.035 0.000 0.745 337 E HN 0.353 nan 8.360 nan 0.000 0.458 338 V N 1.289 121.192 119.914 -0.019 0.000 2.427 338 V HA -0.225 3.896 4.120 0.002 0.000 0.248 338 V C 2.214 178.286 176.094 -0.037 0.000 1.051 338 V CA 1.302 63.585 62.300 -0.029 0.000 1.048 338 V CB -0.339 31.466 31.823 -0.029 0.000 0.666 338 V HN 0.268 nan 8.190 nan 0.000 0.456 339 L N -1.016 120.207 121.223 0.001 0.000 2.027 339 L HA -0.194 4.147 4.340 0.002 0.000 0.206 339 L C 2.516 179.388 176.870 0.005 0.000 1.074 339 L CA 1.782 56.639 54.840 0.029 0.000 0.745 339 L CB -0.424 41.698 42.059 0.104 0.000 0.898 339 L HN 0.299 nan 8.230 nan 0.000 0.433 340 M N -1.413 118.178 119.600 -0.015 0.000 2.374 340 M HA -0.215 4.266 4.480 0.002 0.000 0.264 340 M C 2.195 178.494 176.300 -0.002 0.000 1.067 340 M CA 1.376 56.660 55.300 -0.028 0.000 1.103 340 M CB -0.254 32.330 32.600 -0.028 0.000 1.402 340 M HN 0.260 nan 8.290 nan 0.000 0.444 341 M N 0.597 120.217 119.600 0.033 0.000 2.200 341 M HA 0.049 4.530 4.480 0.002 0.000 0.265 341 M C 1.969 178.325 176.300 0.093 0.000 1.066 341 M CA 1.627 56.972 55.300 0.075 0.000 1.127 341 M CB -0.758 31.899 32.600 0.095 0.000 1.379 341 M HN 0.181 nan 8.290 nan 0.000 0.420 342 G N -0.116 108.740 108.800 0.092 0.000 2.403 342 G HA2 -0.142 3.819 3.960 0.002 0.000 0.216 342 G HA3 -0.142 3.819 3.960 0.002 0.000 0.216 342 G C 1.394 176.274 174.900 -0.033 0.000 1.154 342 G CA 0.931 46.087 45.100 0.095 0.000 0.784 342 G HN 0.490 nan 8.290 nan 0.000 0.538 343 L N 0.301 121.472 121.223 -0.087 0.000 2.056 343 L HA 0.139 4.481 4.340 0.002 0.000 0.207 343 L C 2.748 179.483 176.870 -0.225 0.000 1.078 343 L CA 1.597 56.307 54.840 -0.218 0.000 0.749 343 L CB -0.322 41.552 42.059 -0.309 0.000 0.901 343 L HN 0.204 nan 8.230 nan 0.000 0.433 344 M N -1.880 117.642 119.600 -0.130 0.000 2.175 344 M HA -0.233 4.248 4.480 0.002 0.000 0.264 344 M C 2.191 178.414 176.300 -0.129 0.000 1.063 344 M CA 2.043 57.294 55.300 -0.083 0.000 1.119 344 M CB -0.723 31.915 32.600 0.064 0.000 1.377 344 M HN 0.599 nan 8.290 nan 0.000 0.415 345 W N 1.845 122.918 121.300 -0.379 0.000 2.379 345 W HA -0.152 4.509 4.660 0.002 0.000 0.307 345 W C 1.842 178.152 176.519 -0.347 0.000 1.200 345 W CA 1.311 58.356 57.345 -0.500 0.000 1.297 345 W CB -0.322 28.496 29.460 -1.070 0.000 1.140 345 W HN 0.137 nan 8.180 nan 0.000 0.507 346 R N 0.216 120.449 120.500 -0.445 0.000 2.241 346 R HA -0.084 4.258 4.340 0.002 0.000 0.224 346 R C 1.986 178.007 176.300 -0.465 0.000 1.101 346 R CA 1.547 57.362 56.100 -0.475 0.000 0.995 346 R CB -0.239 29.881 30.300 -0.300 0.000 0.870 346 R HN 0.031 nan 8.270 nan 0.000 0.463 347 S N 0.263 115.735 115.700 -0.381 0.000 2.523 347 S HA 0.116 4.587 4.470 0.002 0.000 0.217 347 S C 1.490 175.991 174.600 -0.165 0.000 0.996 347 S CA -0.353 57.681 58.200 -0.276 0.000 0.921 347 S CB 0.258 63.296 63.200 -0.271 0.000 0.829 347 S HN 0.246 nan 8.310 nan 0.000 0.495 348 I N 2.079 122.487 120.570 -0.270 0.000 2.381 348 I HA -0.253 3.918 4.170 0.002 0.000 0.255 348 I C 0.441 176.459 176.117 -0.165 0.000 1.140 348 I CA 1.491 62.657 61.300 -0.223 0.000 1.404 348 I CB 0.136 37.909 38.000 -0.378 0.000 1.075 348 I HN 0.134 nan 8.210 nan 0.000 0.433 349 D N -0.933 119.388 120.400 -0.132 0.000 2.402 349 D HA 0.124 4.765 4.640 0.002 0.000 0.216 349 D C -0.394 175.683 176.300 -0.371 0.000 1.128 349 D CA 0.179 54.051 54.000 -0.212 0.000 0.833 349 D CB 0.158 40.781 40.800 -0.295 0.000 0.971 349 D HN 0.454 nan 8.370 nan 0.000 0.503 350 H N 0.534 119.507 119.070 -0.161 0.000 2.348 350 H HA 0.235 4.792 4.556 0.002 0.000 0.232 350 H C -2.288 172.978 175.328 -0.103 0.000 1.419 350 H CA -1.653 54.321 56.048 -0.124 0.000 1.416 350 H CB 0.640 30.321 29.762 -0.134 0.000 1.510 350 H HN -0.042 nan 8.280 nan 0.000 0.507 351 P HA 0.046 nan 4.420 nan 0.000 0.267 351 P C 1.162 178.458 177.300 -0.007 0.000 1.200 351 P CA 1.192 64.278 63.100 -0.024 0.000 0.772 351 P CB 1.158 32.836 31.700 -0.037 0.000 0.855 352 G N 1.836 110.632 108.800 -0.007 0.000 2.234 352 G HA2 -0.234 3.727 3.960 0.002 0.000 0.260 352 G HA3 -0.234 3.727 3.960 0.002 0.000 0.260 352 G C -0.022 174.887 174.900 0.015 0.000 0.987 352 G CA 0.375 45.480 45.100 0.009 0.000 0.625 352 G HN 0.624 nan 8.290 nan 0.000 0.532 353 K N -0.518 119.880 120.400 -0.003 0.000 2.340 353 K HA 0.823 5.144 4.320 0.002 0.000 0.244 353 K C -0.585 175.944 176.600 -0.119 0.000 0.973 353 K CA -0.893 55.381 56.287 -0.022 0.000 0.828 353 K CB 2.228 34.732 32.500 0.007 0.000 1.226 353 K HN 0.084 nan 8.250 nan 0.000 0.437 354 L N 2.846 123.961 121.223 -0.180 0.000 2.349 354 L HA 0.424 4.765 4.340 0.002 0.000 0.278 354 L C -0.801 175.838 176.870 -0.385 0.000 0.996 354 L CA -0.904 53.688 54.840 -0.414 0.000 0.825 354 L CB 1.338 42.995 42.059 -0.670 0.000 1.243 354 L HN 0.471 nan 8.230 nan 0.000 0.412 355 I N 3.595 123.901 120.570 -0.440 0.000 2.257 355 I HA 0.076 4.247 4.170 0.002 0.000 0.290 355 I C 0.726 176.650 176.117 -0.323 0.000 1.137 355 I CA 0.009 61.114 61.300 -0.325 0.000 1.255 355 I CB -0.056 37.711 38.000 -0.389 0.000 1.485 355 I HN 0.584 nan 8.210 nan 0.000 0.534 356 F N 3.005 122.866 119.950 -0.148 0.000 2.186 356 F HA 0.047 4.575 4.527 0.002 0.000 0.299 356 F C 1.444 177.196 175.800 -0.081 0.000 1.090 356 F CA 0.883 58.818 58.000 -0.109 0.000 1.307 356 F CB 0.096 39.045 39.000 -0.085 0.000 1.019 356 F HN 0.515 nan 8.300 nan 0.000 0.489 357 A N -1.769 121.103 122.820 0.087 0.000 2.588 357 A HA 0.521 4.842 4.320 0.002 0.000 0.290 357 A C -2.054 175.499 177.584 -0.052 0.000 1.136 357 A CA -1.096 50.950 52.037 0.014 0.000 0.681 357 A CB 0.240 19.279 19.000 0.063 0.000 1.282 357 A HN -0.172 nan 8.150 nan 0.000 0.421 358 P HA -0.117 nan 4.420 nan 0.000 0.215 358 P C 0.277 177.544 177.300 -0.056 0.000 1.157 358 P CA 1.993 65.025 63.100 -0.113 0.000 0.868 358 P CB 0.239 31.870 31.700 -0.115 0.000 0.788 359 D N -1.613 118.780 120.400 -0.012 0.000 2.738 359 D HA 0.170 4.811 4.640 0.002 0.000 0.246 359 D C -0.645 175.678 176.300 0.039 0.000 1.270 359 D CA -0.115 53.889 54.000 0.008 0.000 0.833 359 D CB -0.578 40.230 40.800 0.013 0.000 1.040 359 D HN -0.144 nan 8.370 nan 0.000 0.487 360 L N 1.059 122.316 121.223 0.056 0.000 2.472 360 L HA 0.368 4.709 4.340 0.002 0.000 0.256 360 L C -1.629 175.332 176.870 0.151 0.000 1.560 360 L CA -0.580 54.334 54.840 0.123 0.000 0.805 360 L CB 1.226 43.367 42.059 0.135 0.000 1.017 360 L HN -0.200 nan 8.230 nan 0.000 0.519 361 V N 3.623 123.601 119.914 0.107 0.000 2.350 361 V HA 0.422 4.543 4.120 0.002 0.000 0.276 361 V C 0.274 176.460 176.094 0.153 0.000 1.028 361 V CA -0.362 61.983 62.300 0.076 0.000 0.860 361 V CB 1.490 33.309 31.823 -0.007 0.000 0.990 361 V HN 0.383 nan 8.190 nan 0.000 0.453 362 L N 3.750 125.100 121.223 0.210 0.000 2.322 362 L HA 0.528 4.869 4.340 0.002 0.000 0.279 362 L C -0.103 176.875 176.870 0.180 0.000 1.036 362 L CA -0.517 54.476 54.840 0.254 0.000 0.807 362 L CB 1.917 44.190 42.059 0.356 0.000 1.226 362 L HN 0.592 nan 8.230 nan 0.000 0.433 363 D N 1.103 121.622 120.400 0.199 0.000 2.255 363 D HA 0.107 4.748 4.640 0.002 0.000 0.249 363 D C 1.138 177.566 176.300 0.213 0.000 1.078 363 D CA -0.459 53.634 54.000 0.154 0.000 0.896 363 D CB 1.126 42.000 40.800 0.123 0.000 1.194 363 D HN 0.283 nan 8.370 nan 0.000 0.429 364 R N 2.453 123.054 120.500 0.169 0.000 2.159 364 R HA -0.212 4.129 4.340 0.002 0.000 0.249 364 R C 0.749 177.177 176.300 0.215 0.000 1.136 364 R CA 1.924 58.152 56.100 0.213 0.000 0.951 364 R CB -0.639 29.731 30.300 0.118 0.000 0.876 364 R HN 0.689 nan 8.270 nan 0.000 0.440 365 D N 0.487 120.966 120.400 0.132 0.000 2.218 365 D HA -0.147 4.494 4.640 0.002 0.000 0.204 365 D C 1.582 177.928 176.300 0.078 0.000 0.976 365 D CA 0.795 54.846 54.000 0.085 0.000 0.853 365 D CB -0.101 40.737 40.800 0.064 0.000 0.939 365 D HN 0.518 nan 8.370 nan 0.000 0.481 366 E N 0.606 120.889 120.200 0.138 0.000 2.331 366 E HA -0.110 4.241 4.350 0.002 0.000 0.199 366 E C 2.074 178.671 176.600 -0.005 0.000 1.008 366 E CA 0.563 57.043 56.400 0.134 0.000 0.843 366 E CB -0.292 29.561 29.700 0.254 0.000 0.761 366 E HN 0.270 nan 8.360 nan 0.000 0.507 367 G N 1.666 110.398 108.800 -0.114 0.000 2.564 367 G HA2 -0.242 3.720 3.960 0.002 0.000 0.216 367 G HA3 -0.242 3.720 3.960 0.002 0.000 0.216 367 G C 1.331 176.043 174.900 -0.313 0.000 1.124 367 G CA 0.261 45.032 45.100 -0.548 0.000 0.764 367 G HN 0.195 nan 8.290 nan 0.000 0.550 368 K N -0.485 119.832 120.400 -0.138 0.000 2.459 368 K HA 0.083 4.404 4.320 0.002 0.000 0.193 368 K C 1.906 178.467 176.600 -0.065 0.000 1.030 368 K CA 0.147 56.384 56.287 -0.083 0.000 1.026 368 K CB 0.076 32.556 32.500 -0.034 0.000 0.809 368 K HN 0.317 nan 8.250 nan 0.000 0.504 369 C N 0.700 119.958 119.300 -0.070 0.000 2.468 369 C HA 0.081 4.542 4.460 0.002 0.000 0.277 369 C C 1.016 175.972 174.990 -0.057 0.000 1.400 369 C CA -0.263 58.736 59.018 -0.030 0.000 1.770 369 C CB -0.211 27.542 27.740 0.022 0.000 1.905 369 C HN 0.013 nan 8.230 nan 0.000 0.519 370 V N 1.146 120.993 119.914 -0.112 0.000 2.540 370 V HA 0.235 4.356 4.120 0.002 0.000 0.302 370 V C -0.024 176.043 176.094 -0.046 0.000 1.035 370 V CA -0.628 61.626 62.300 -0.076 0.000 0.873 370 V CB 1.649 33.418 31.823 -0.089 0.000 0.992 370 V HN 0.327 nan 8.190 nan 0.000 0.428 371 E N 3.454 123.645 120.200 -0.014 0.000 2.603 371 E HA 0.185 4.536 4.350 0.002 0.000 0.242 371 E C 1.190 177.820 176.600 0.050 0.000 1.083 371 E CA 0.985 57.379 56.400 -0.010 0.000 0.950 371 E CB -0.101 29.577 29.700 -0.037 0.000 0.952 371 E HN 1.144 nan 8.360 nan 0.000 0.498 372 G N 4.584 113.401 108.800 0.028 0.000 2.198 372 G HA2 -0.278 3.684 3.960 0.002 0.000 0.260 372 G HA3 -0.278 3.684 3.960 0.002 0.000 0.260 372 G C 0.512 175.469 174.900 0.096 0.000 1.025 372 G CA 0.354 45.495 45.100 0.068 0.000 0.769 372 G HN 0.687 nan 8.290 nan 0.000 0.507 373 I N -0.889 119.639 120.570 -0.070 0.000 3.860 373 I HA 0.209 4.381 4.170 0.002 0.000 0.319 373 I C 2.282 178.130 176.117 -0.448 0.000 1.279 373 I CA 0.140 61.220 61.300 -0.367 0.000 1.220 373 I CB 0.088 37.766 38.000 -0.537 0.000 1.027 373 I HN 0.266 nan 8.210 nan 0.000 0.428 374 L N 0.980 122.012 121.223 -0.317 0.000 2.056 374 L HA -0.174 4.167 4.340 0.002 0.000 0.207 374 L C 2.128 178.973 176.870 -0.043 0.000 1.078 374 L CA 1.992 56.701 54.840 -0.218 0.000 0.749 374 L CB -0.481 41.499 42.059 -0.131 0.000 0.901 374 L HN 0.204 nan 8.230 nan 0.000 0.433 375 E N -0.396 119.786 120.200 -0.030 0.000 2.051 375 E HA -0.231 4.120 4.350 0.002 0.000 0.192 375 E C 2.278 178.893 176.600 0.026 0.000 0.991 375 E CA 1.741 58.143 56.400 0.005 0.000 0.799 375 E CB -0.245 29.458 29.700 0.005 0.000 0.748 375 E HN 0.528 nan 8.360 nan 0.000 0.449 376 I N 0.481 121.065 120.570 0.023 0.000 2.264 376 I HA -0.258 3.913 4.170 0.002 0.000 0.248 376 I C 2.084 178.318 176.117 0.194 0.000 1.111 376 I CA 0.887 62.221 61.300 0.057 0.000 1.382 376 I CB -0.231 37.771 38.000 0.004 0.000 1.060 376 I HN 0.053 nan 8.210 nan 0.000 0.418 377 F N 1.361 121.283 119.950 -0.047 0.000 2.134 377 F HA -0.228 4.300 4.527 0.002 0.000 0.299 377 F C 2.374 178.157 175.800 -0.028 0.000 1.097 377 F CA 1.264 59.256 58.000 -0.014 0.000 1.264 377 F CB -0.908 38.098 39.000 0.010 0.000 1.001 377 F HN 0.137 nan 8.300 nan 0.000 0.479 378 D N -0.398 120.104 120.400 0.170 0.000 2.117 378 D HA -0.191 4.450 4.640 0.002 0.000 0.197 378 D C 2.475 178.785 176.300 0.018 0.000 0.987 378 D CA 1.165 55.207 54.000 0.071 0.000 0.829 378 D CB -0.372 40.455 40.800 0.046 0.000 0.961 378 D HN 0.258 nan 8.370 nan 0.000 0.460 379 M N 0.049 119.652 119.600 0.005 0.000 2.117 379 M HA -0.130 4.351 4.480 0.002 0.000 0.262 379 M C 2.325 178.602 176.300 -0.038 0.000 1.065 379 M CA 1.052 56.329 55.300 -0.038 0.000 1.114 379 M CB -0.173 32.381 32.600 -0.077 0.000 1.361 379 M HN 0.005 nan 8.290 nan 0.000 0.408 380 L N -0.220 120.984 121.223 -0.033 0.000 2.046 380 L HA -0.218 4.123 4.340 0.002 0.000 0.208 380 L C 2.307 179.136 176.870 -0.068 0.000 1.077 380 L CA 1.109 55.911 54.840 -0.063 0.000 0.747 380 L CB -0.562 41.421 42.059 -0.128 0.000 0.896 380 L HN 0.319 nan 8.230 nan 0.000 0.432 381 L N -0.600 120.585 121.223 -0.063 0.000 2.093 381 L HA -0.154 4.187 4.340 0.002 0.000 0.208 381 L C 2.841 179.687 176.870 -0.040 0.000 1.085 381 L CA 1.090 55.897 54.840 -0.056 0.000 0.755 381 L CB -0.648 41.391 42.059 -0.033 0.000 0.904 381 L HN 0.211 nan 8.230 nan 0.000 0.435 382 A N -0.475 122.319 122.820 -0.042 0.000 1.902 382 A HA -0.187 4.134 4.320 0.002 0.000 0.217 382 A C 2.370 179.905 177.584 -0.081 0.000 1.181 382 A CA 2.303 54.304 52.037 -0.060 0.000 0.623 382 A CB -0.891 18.067 19.000 -0.070 0.000 0.818 382 A HN 0.386 nan 8.150 nan 0.000 0.443 383 T N -0.277 114.233 114.554 -0.074 0.000 2.737 383 T HA -0.109 4.242 4.350 0.002 0.000 0.265 383 T C 2.032 176.718 174.700 -0.023 0.000 1.038 383 T CA 1.860 63.903 62.100 -0.095 0.000 1.144 383 T CB -0.630 68.225 68.868 -0.020 0.000 0.866 383 T HN 0.530 nan 8.240 nan 0.000 0.434 384 T N 1.750 116.345 114.554 0.068 0.000 2.665 384 T HA -0.161 4.190 4.350 0.002 0.000 0.268 384 T C 2.296 177.053 174.700 0.094 0.000 1.035 384 T CA 1.619 63.806 62.100 0.144 0.000 1.151 384 T CB -0.623 68.258 68.868 0.020 0.000 0.862 384 T HN 0.396 nan 8.240 nan 0.000 0.438 385 S N 0.506 116.212 115.700 0.011 0.000 2.374 385 S HA -0.188 4.283 4.470 0.002 0.000 0.227 385 S C 2.173 176.767 174.600 -0.010 0.000 1.037 385 S CA 1.632 59.828 58.200 -0.007 0.000 1.024 385 S CB -0.254 62.928 63.200 -0.030 0.000 0.861 385 S HN 0.436 nan 8.310 nan 0.000 0.456 386 R N -1.178 119.285 120.500 -0.063 0.000 2.115 386 R HA 0.014 4.355 4.340 0.002 0.000 0.230 386 R C 1.785 178.042 176.300 -0.071 0.000 1.111 386 R CA 1.526 57.556 56.100 -0.115 0.000 0.976 386 R CB -0.331 29.831 30.300 -0.230 0.000 0.870 386 R HN 0.450 nan 8.270 nan 0.000 0.445 387 F N 0.401 120.368 119.950 0.030 0.000 2.206 387 F HA 0.012 4.540 4.527 0.002 0.000 0.298 387 F C 2.495 178.322 175.800 0.046 0.000 1.090 387 F CA 1.139 59.173 58.000 0.057 0.000 1.323 387 F CB -0.397 38.650 39.000 0.079 0.000 1.028 387 F HN -0.009 nan 8.300 nan 0.000 0.492 388 R N 0.544 121.160 120.500 0.192 0.000 2.083 388 R HA -0.229 4.112 4.340 0.002 0.000 0.237 388 R C 2.148 178.491 176.300 0.072 0.000 1.137 388 R CA 1.908 58.063 56.100 0.092 0.000 0.951 388 R CB -0.362 29.955 30.300 0.028 0.000 0.851 388 R HN 0.110 nan 8.270 nan 0.000 0.434 389 E N 0.647 120.879 120.200 0.054 0.000 2.209 389 E HA -0.143 4.208 4.350 0.002 0.000 0.196 389 E C 1.747 178.380 176.600 0.055 0.000 0.993 389 E CA 1.163 57.584 56.400 0.035 0.000 0.819 389 E CB -0.145 29.562 29.700 0.012 0.000 0.745 389 E HN 0.462 nan 8.360 nan 0.000 0.477 390 L N -0.025 121.254 121.223 0.093 0.000 2.492 390 L HA 0.095 4.436 4.340 0.002 0.000 0.223 390 L C 0.271 177.211 176.870 0.116 0.000 1.132 390 L CA 0.253 55.158 54.840 0.109 0.000 0.850 390 L CB -0.207 41.949 42.059 0.161 0.000 0.966 390 L HN 0.044 nan 8.230 nan 0.000 0.454 391 K N 0.995 121.465 120.400 0.117 0.000 3.393 391 K HA -0.192 4.129 4.320 0.002 0.000 0.272 391 K C -0.238 176.458 176.600 0.160 0.000 1.004 391 K CA 0.049 56.403 56.287 0.111 0.000 0.764 391 K CB -1.425 31.119 32.500 0.074 0.000 1.373 391 K HN 0.058 nan 8.250 nan 0.000 0.458 392 L N 1.810 123.168 121.223 0.225 0.000 2.513 392 L HA -0.029 4.312 4.340 0.002 0.000 0.272 392 L C 0.514 177.597 176.870 0.355 0.000 1.187 392 L CA 0.903 55.905 54.840 0.271 0.000 0.895 392 L CB 0.523 42.760 42.059 0.296 0.000 1.147 392 L HN 0.128 nan 8.230 nan 0.000 0.483 393 Q N 3.740 123.667 119.800 0.212 0.000 2.227 393 Q HA 0.072 4.413 4.340 0.002 0.000 0.245 393 Q C 0.898 176.878 176.000 -0.032 0.000 0.926 393 Q CA -0.187 55.729 55.803 0.188 0.000 0.895 393 Q CB 0.939 29.738 28.738 0.103 0.000 1.230 393 Q HN 0.778 nan 8.270 nan 0.000 0.450 394 H N 2.079 121.019 119.070 -0.217 0.000 2.352 394 H HA -0.101 4.456 4.556 0.002 0.000 0.299 394 H C 0.826 175.963 175.328 -0.317 0.000 1.097 394 H CA 1.713 57.368 56.048 -0.654 0.000 1.311 394 H CB 0.680 30.332 29.762 -0.183 0.000 1.377 394 H HN 0.433 nan 8.280 nan 0.000 0.504 395 K N 0.219 120.523 120.400 -0.160 0.000 2.288 395 K HA -0.080 4.241 4.320 0.002 0.000 0.201 395 K C 2.039 178.558 176.600 -0.135 0.000 1.048 395 K CA 0.873 57.062 56.287 -0.163 0.000 0.956 395 K CB 0.141 32.641 32.500 0.000 0.000 0.746 395 K HN 0.495 nan 8.250 nan 0.000 0.461 396 E N 0.096 120.240 120.200 -0.092 0.000 2.107 396 E HA -0.191 4.160 4.350 0.002 0.000 0.191 396 E C 1.779 178.312 176.600 -0.111 0.000 0.982 396 E CA 0.860 57.229 56.400 -0.052 0.000 0.809 396 E CB -0.132 29.572 29.700 0.006 0.000 0.756 396 E HN 0.293 nan 8.360 nan 0.000 0.459 397 Y N 1.903 121.991 120.300 -0.353 0.000 2.097 397 Y HA -0.251 4.300 4.550 0.002 0.000 0.282 397 Y C 1.856 177.538 175.900 -0.363 0.000 1.152 397 Y CA 1.478 59.309 58.100 -0.450 0.000 1.136 397 Y CB -0.528 37.423 38.460 -0.848 0.000 0.975 397 Y HN -0.063 nan 8.280 nan 0.000 0.498 398 L N -0.753 120.028 121.223 -0.737 0.000 2.043 398 L HA -0.344 3.997 4.340 0.002 0.000 0.212 398 L C 2.663 179.324 176.870 -0.349 0.000 1.075 398 L CA 1.737 56.176 54.840 -0.667 0.000 0.752 398 L CB -1.077 40.701 42.059 -0.469 0.000 0.891 398 L HN 0.400 nan 8.230 nan 0.000 0.432 399 C N -1.234 117.932 119.300 -0.223 0.000 2.453 399 C HA -0.091 4.370 4.460 0.002 0.000 0.277 399 C C 2.824 177.757 174.990 -0.095 0.000 1.262 399 C CA 0.206 59.153 59.018 -0.118 0.000 1.718 399 C CB -0.501 27.204 27.740 -0.060 0.000 2.031 399 C HN 0.342 nan 8.230 nan 0.000 0.480 400 V N 1.165 121.016 119.914 -0.105 0.000 2.324 400 V HA -0.279 3.843 4.120 0.002 0.000 0.250 400 V C 2.575 178.640 176.094 -0.048 0.000 1.060 400 V CA 1.915 64.185 62.300 -0.049 0.000 1.042 400 V CB -0.646 31.163 31.823 -0.025 0.000 0.650 400 V HN 0.559 nan 8.190 nan 0.000 0.450 401 K N -0.311 120.004 120.400 -0.142 0.000 2.025 401 K HA -0.135 4.186 4.320 0.002 0.000 0.207 401 K C 2.322 179.009 176.600 0.146 0.000 1.049 401 K CA 1.437 57.686 56.287 -0.063 0.000 0.933 401 K CB -0.369 31.967 32.500 -0.273 0.000 0.714 401 K HN 0.465 nan 8.250 nan 0.000 0.438 402 A N 1.091 123.984 122.820 0.121 0.000 1.940 402 A HA -0.194 4.127 4.320 0.002 0.000 0.219 402 A C 2.087 179.684 177.584 0.022 0.000 1.176 402 A CA 1.625 53.698 52.037 0.059 0.000 0.631 402 A CB -0.433 18.530 19.000 -0.062 0.000 0.814 402 A HN 0.259 nan 8.150 nan 0.000 0.446 403 M N -0.860 118.750 119.600 0.017 0.000 2.175 403 M HA -0.052 4.429 4.480 0.002 0.000 0.264 403 M C 2.037 178.366 176.300 0.048 0.000 1.063 403 M CA 1.367 56.679 55.300 0.020 0.000 1.119 403 M CB -0.436 32.173 32.600 0.015 0.000 1.377 403 M HN 0.386 nan 8.290 nan 0.000 0.415 404 I N 0.010 120.621 120.570 0.067 0.000 2.208 404 I HA -0.298 3.873 4.170 0.002 0.000 0.245 404 I C 2.387 178.563 176.117 0.098 0.000 1.097 404 I CA 0.997 62.345 61.300 0.080 0.000 1.363 404 I CB -0.301 37.748 38.000 0.083 0.000 1.051 404 I HN 0.276 nan 8.210 nan 0.000 0.413 405 L N 0.669 121.968 121.223 0.128 0.000 2.005 405 L HA -0.145 4.197 4.340 0.002 0.000 0.207 405 L C 2.261 179.191 176.870 0.099 0.000 1.072 405 L CA 1.794 56.712 54.840 0.131 0.000 0.744 405 L CB -0.383 41.741 42.059 0.108 0.000 0.895 405 L HN 0.095 nan 8.230 nan 0.000 0.433 406 L N -0.163 121.097 121.223 0.062 0.000 2.265 406 L HA -0.181 4.160 4.340 0.002 0.000 0.215 406 L C 2.111 179.019 176.870 0.062 0.000 1.117 406 L CA 1.324 56.203 54.840 0.065 0.000 0.782 406 L CB -0.746 41.330 42.059 0.028 0.000 0.914 406 L HN 0.521 nan 8.230 nan 0.000 0.441 407 N N -0.052 118.683 118.700 0.058 0.000 2.336 407 N HA -0.086 4.655 4.740 0.002 0.000 0.189 407 N C 1.739 177.283 175.510 0.058 0.000 1.113 407 N CA 0.679 53.759 53.050 0.050 0.000 0.858 407 N CB 0.349 38.861 38.487 0.042 0.000 0.970 407 N HN 0.289 nan 8.380 nan 0.000 0.471 408 S N -1.046 114.699 115.700 0.075 0.000 2.507 408 S HA 0.080 4.551 4.470 0.002 0.000 0.235 408 S C 0.566 175.211 174.600 0.074 0.000 0.988 408 S CA 0.002 58.249 58.200 0.079 0.000 0.944 408 S CB 0.110 63.372 63.200 0.103 0.000 0.762 408 S HN 0.035 nan 8.310 nan 0.000 0.526 409 S N 1.221 116.962 115.700 0.069 0.000 2.549 409 S HA 0.736 5.208 4.470 0.002 0.000 0.280 409 S C -0.377 174.251 174.600 0.047 0.000 1.109 409 S CA -1.015 57.221 58.200 0.059 0.000 0.905 409 S CB 1.858 65.097 63.200 0.066 0.000 1.081 409 S HN 0.581 nan 8.310 nan 0.000 0.477 422 S N -0.525 115.168 115.700 -0.011 0.000 2.465 422 S HA -0.085 4.386 4.470 0.002 0.000 0.241 422 S C 1.683 176.280 174.600 -0.005 0.000 1.000 422 S CA 2.115 60.307 58.200 -0.014 0.000 0.964 422 S CB -0.443 62.747 63.200 -0.017 0.000 0.763 422 S HN 0.295 nan 8.310 nan 0.000 0.512 423 S N 0.173 115.874 115.700 0.002 0.000 2.441 423 S HA 0.162 4.634 4.470 0.002 0.000 0.224 423 S C 1.804 176.414 174.600 0.017 0.000 1.043 423 S CA 0.192 58.398 58.200 0.011 0.000 0.948 423 S CB -0.095 63.111 63.200 0.010 0.000 0.810 423 S HN 0.580 nan 8.310 nan 0.000 0.504 424 R N 1.239 121.746 120.500 0.012 0.000 2.189 424 R HA 0.151 4.492 4.340 0.002 0.000 0.223 424 R C 2.201 178.522 176.300 0.035 0.000 1.092 424 R CA 0.794 56.905 56.100 0.018 0.000 0.989 424 R CB -0.034 30.268 30.300 0.004 0.000 0.876 424 R HN 0.172 nan 8.270 nan 0.000 0.457 425 K N 0.410 120.829 120.400 0.031 0.000 2.103 425 K HA -0.073 4.248 4.320 0.002 0.000 0.204 425 K C 1.903 178.555 176.600 0.086 0.000 1.052 425 K CA 0.731 57.053 56.287 0.058 0.000 0.945 425 K CB -0.288 32.228 32.500 0.027 0.000 0.722 425 K HN 0.094 nan 8.250 nan 0.000 0.443 426 L N 1.497 122.751 121.223 0.051 0.000 2.013 426 L HA -0.193 4.148 4.340 0.002 0.000 0.212 426 L C 2.290 179.189 176.870 0.049 0.000 1.073 426 L CA 2.013 56.881 54.840 0.047 0.000 0.753 426 L CB -0.954 41.128 42.059 0.038 0.000 0.890 426 L HN 0.157 nan 8.230 nan 0.000 0.432 427 A N -1.499 121.354 122.820 0.055 0.000 1.892 427 A HA -0.347 3.974 4.320 0.002 0.000 0.218 427 A C 2.306 179.927 177.584 0.063 0.000 1.188 427 A CA 2.081 54.149 52.037 0.051 0.000 0.631 427 A CB -1.077 17.954 19.000 0.051 0.000 0.822 427 A HN 0.722 nan 8.150 nan 0.000 0.447 428 H N -0.603 118.465 119.070 -0.002 0.000 2.353 428 H HA 0.003 4.560 4.556 0.002 0.000 0.300 428 H C 1.802 177.125 175.328 -0.008 0.000 1.090 428 H CA 1.784 57.828 56.048 -0.007 0.000 1.327 428 H CB -0.314 29.442 29.762 -0.010 0.000 1.383 428 H HN 0.346 nan 8.280 nan 0.000 0.508 429 L N -0.619 120.568 121.223 -0.061 0.000 2.017 429 L HA -0.147 4.194 4.340 0.002 0.000 0.208 429 L C 2.266 179.074 176.870 -0.104 0.000 1.073 429 L CA 1.251 56.032 54.840 -0.099 0.000 0.745 429 L CB -0.266 41.797 42.059 0.008 0.000 0.894 429 L HN 0.373 nan 8.230 nan 0.000 0.432 430 L N -0.363 120.829 121.223 -0.053 0.000 2.072 430 L HA -0.197 4.144 4.340 0.002 0.000 0.205 430 L C 2.034 178.868 176.870 -0.060 0.000 1.079 430 L CA 1.786 56.602 54.840 -0.039 0.000 0.752 430 L CB -0.861 41.195 42.059 -0.005 0.000 0.906 430 L HN 0.266 nan 8.230 nan 0.000 0.436 431 N N -0.469 118.187 118.700 -0.074 0.000 2.149 431 N HA -0.192 4.549 4.740 0.002 0.000 0.188 431 N C 1.754 177.198 175.510 -0.109 0.000 1.019 431 N CA 1.128 54.135 53.050 -0.072 0.000 0.857 431 N CB -0.086 38.370 38.487 -0.052 0.000 0.997 431 N HN 0.522 nan 8.380 nan 0.000 0.426 432 A N 0.909 123.613 122.820 -0.192 0.000 1.902 432 A HA -0.070 4.251 4.320 0.002 0.000 0.217 432 A C 2.424 179.936 177.584 -0.121 0.000 1.181 432 A CA 1.050 52.975 52.037 -0.187 0.000 0.623 432 A CB -0.611 18.229 19.000 -0.266 0.000 0.818 432 A HN 0.090 nan 8.150 nan 0.000 0.443 433 V N -0.257 119.593 119.914 -0.106 0.000 2.427 433 V HA -0.197 3.925 4.120 0.002 0.000 0.248 433 V C 2.689 178.757 176.094 -0.044 0.000 1.051 433 V CA 2.354 64.607 62.300 -0.079 0.000 1.048 433 V CB -1.189 30.590 31.823 -0.074 0.000 0.666 433 V HN 0.598 nan 8.190 nan 0.000 0.456 434 T N -0.731 113.802 114.554 -0.034 0.000 2.788 434 T HA -0.195 4.156 4.350 0.002 0.000 0.268 434 T C 1.743 176.448 174.700 0.009 0.000 1.044 434 T CA 1.527 63.623 62.100 -0.007 0.000 1.139 434 T CB -0.329 68.537 68.868 -0.004 0.000 0.867 434 T HN 0.439 nan 8.240 nan 0.000 0.454 435 D N 0.908 121.303 120.400 -0.007 0.000 2.144 435 D HA -0.002 4.639 4.640 0.002 0.000 0.200 435 D C 2.353 178.680 176.300 0.045 0.000 0.978 435 D CA 1.081 55.089 54.000 0.013 0.000 0.833 435 D CB -0.136 40.651 40.800 -0.022 0.000 0.961 435 D HN 0.382 nan 8.370 nan 0.000 0.470 436 A N 0.978 123.801 122.820 0.004 0.000 1.858 436 A HA -0.160 4.162 4.320 0.002 0.000 0.216 436 A C 2.204 179.875 177.584 0.145 0.000 1.190 436 A CA 1.074 53.128 52.037 0.028 0.000 0.617 436 A CB -0.824 18.146 19.000 -0.051 0.000 0.827 436 A HN 0.277 nan 8.150 nan 0.000 0.443 437 L N 0.232 121.502 121.223 0.079 0.000 2.042 437 L HA -0.141 4.200 4.340 0.002 0.000 0.210 437 L C 2.322 179.256 176.870 0.106 0.000 1.076 437 L CA 2.122 57.010 54.840 0.080 0.000 0.749 437 L CB -0.623 41.459 42.059 0.038 0.000 0.893 437 L HN 0.151 nan 8.230 nan 0.000 0.432 438 V N -1.155 118.820 119.914 0.103 0.000 2.392 438 V HA -0.319 3.802 4.120 0.002 0.000 0.249 438 V C 2.156 178.334 176.094 0.140 0.000 1.059 438 V CA 2.179 64.538 62.300 0.097 0.000 1.051 438 V CB -1.084 30.790 31.823 0.085 0.000 0.658 438 V HN 0.801 nan 8.190 nan 0.000 0.455 439 W N 0.376 121.668 121.300 -0.014 0.000 2.379 439 W HA -0.145 4.516 4.660 0.002 0.000 0.307 439 W C 2.296 178.810 176.519 -0.008 0.000 1.200 439 W CA 1.858 59.196 57.345 -0.011 0.000 1.297 439 W CB -0.330 29.119 29.460 -0.017 0.000 1.140 439 W HN 0.023 nan 8.180 nan 0.000 0.507 440 V N 1.445 121.466 119.914 0.178 0.000 2.332 440 V HA -0.344 3.777 4.120 0.002 0.000 0.248 440 V C 2.218 178.235 176.094 -0.129 0.000 1.055 440 V CA 2.143 64.411 62.300 -0.053 0.000 1.038 440 V CB -0.883 30.998 31.823 0.098 0.000 0.651 440 V HN 0.241 nan 8.190 nan 0.000 0.450 441 I N 0.244 120.790 120.570 -0.041 0.000 2.315 441 I HA -0.209 3.962 4.170 0.002 0.000 0.248 441 I C 2.585 178.651 176.117 -0.086 0.000 1.117 441 I CA 1.350 62.627 61.300 -0.039 0.000 1.404 441 I CB -0.488 37.515 38.000 0.005 0.000 1.071 441 I HN 0.305 nan 8.210 nan 0.000 0.419 442 A N 0.602 123.350 122.820 -0.120 0.000 1.969 442 A HA -0.149 4.172 4.320 0.002 0.000 0.218 442 A C 2.135 179.576 177.584 -0.239 0.000 1.169 442 A CA 1.193 53.141 52.037 -0.147 0.000 0.635 442 A CB -0.212 18.716 19.000 -0.121 0.000 0.810 442 A HN 0.187 nan 8.150 nan 0.000 0.445 443 K N 0.877 121.040 120.400 -0.394 0.000 2.288 443 K HA -0.068 4.253 4.320 0.002 0.000 0.201 443 K C 2.058 178.526 176.600 -0.220 0.000 1.048 443 K CA 1.296 57.340 56.287 -0.405 0.000 0.956 443 K CB -0.894 31.233 32.500 -0.622 0.000 0.746 443 K HN 0.653 nan 8.250 nan 0.000 0.461 444 S N -0.071 115.532 115.700 -0.161 0.000 2.465 444 S HA -0.108 4.363 4.470 0.002 0.000 0.241 444 S C 1.753 176.309 174.600 -0.072 0.000 1.000 444 S CA 1.536 59.682 58.200 -0.090 0.000 0.964 444 S CB -0.427 62.740 63.200 -0.054 0.000 0.763 444 S HN 0.476 nan 8.310 nan 0.000 0.512 445 G N 1.961 110.710 108.800 -0.085 0.000 2.417 445 G HA2 -0.370 3.592 3.960 0.002 0.000 0.233 445 G HA3 -0.370 3.592 3.960 0.002 0.000 0.233 445 G C 0.440 175.316 174.900 -0.040 0.000 1.103 445 G CA 0.173 45.236 45.100 -0.061 0.000 0.647 445 G HN 1.258 nan 8.290 nan 0.000 0.512 446 I N 0.509 121.060 120.570 -0.032 0.000 3.632 446 I HA 0.339 4.510 4.170 0.002 0.000 0.263 446 I C 1.192 177.299 176.117 -0.016 0.000 1.338 446 I CA 0.346 61.635 61.300 -0.019 0.000 1.266 446 I CB -0.168 37.825 38.000 -0.011 0.000 1.369 446 I HN 0.464 nan 8.210 nan 0.000 0.650 447 S N 1.352 117.047 115.700 -0.008 0.000 2.558 447 S HA -0.019 4.452 4.470 0.002 0.000 0.288 447 S C 1.336 175.934 174.600 -0.004 0.000 1.318 447 S CA 0.254 58.451 58.200 -0.005 0.000 1.056 447 S CB 0.803 64.002 63.200 -0.002 0.000 0.853 447 S HN 0.810 nan 8.310 nan 0.000 0.505 448 S N 2.526 118.225 115.700 -0.002 0.000 2.374 448 S HA -0.212 4.260 4.470 0.002 0.000 0.227 448 S C 1.904 176.506 174.600 0.004 0.000 1.037 448 S CA 2.109 60.310 58.200 0.001 0.000 1.024 448 S CB -0.688 62.514 63.200 0.003 0.000 0.861 448 S HN 0.861 nan 8.310 nan 0.000 0.456 449 Q N 1.008 120.810 119.800 0.004 0.000 2.030 449 Q HA -0.116 4.225 4.340 0.002 0.000 0.204 449 Q C 2.132 178.136 176.000 0.007 0.000 0.986 449 Q CA 2.158 57.965 55.803 0.006 0.000 0.843 449 Q CB -0.716 28.025 28.738 0.005 0.000 0.904 449 Q HN 0.710 nan 8.270 nan 0.000 0.420 450 Q N -0.614 119.189 119.800 0.006 0.000 2.291 450 Q HA -0.160 4.181 4.340 0.002 0.000 0.206 450 Q C 2.129 178.135 176.000 0.010 0.000 0.976 450 Q CA 1.355 57.163 55.803 0.008 0.000 0.875 450 Q CB 0.034 28.775 28.738 0.005 0.000 0.927 450 Q HN 0.581 nan 8.270 nan 0.000 0.450 451 Q N -0.668 119.136 119.800 0.007 0.000 2.187 451 Q HA -0.030 4.312 4.340 0.002 0.000 0.199 451 Q C 2.090 178.099 176.000 0.016 0.000 0.957 451 Q CA 0.921 56.729 55.803 0.008 0.000 0.857 451 Q CB 0.265 29.004 28.738 0.001 0.000 0.929 451 Q HN 0.193 nan 8.270 nan 0.000 0.453 452 S N 0.606 116.315 115.700 0.015 0.000 2.368 452 S HA -0.126 4.345 4.470 0.002 0.000 0.224 452 S C 1.796 176.408 174.600 0.020 0.000 1.029 452 S CA 0.962 59.172 58.200 0.018 0.000 0.988 452 S CB -0.078 63.131 63.200 0.015 0.000 0.838 452 S HN 0.217 nan 8.310 nan 0.000 0.462 453 M N 1.703 121.314 119.600 0.018 0.000 2.086 453 M HA 0.003 4.484 4.480 0.002 0.000 0.261 453 M C 2.010 178.326 176.300 0.028 0.000 1.067 453 M CA 1.434 56.746 55.300 0.020 0.000 1.116 453 M CB -0.385 32.225 32.600 0.017 0.000 1.348 453 M HN 0.121 nan 8.290 nan 0.000 0.407 454 R N -0.469 120.049 120.500 0.030 0.000 2.120 454 R HA -0.162 4.179 4.340 0.002 0.000 0.234 454 R C 2.013 178.343 176.300 0.051 0.000 1.123 454 R CA 1.362 57.487 56.100 0.043 0.000 0.975 454 R CB -0.485 29.839 30.300 0.040 0.000 0.866 454 R HN 0.390 nan 8.270 nan 0.000 0.446 455 L N 0.683 121.931 121.223 0.041 0.000 2.046 455 L HA -0.053 4.288 4.340 0.002 0.000 0.208 455 L C 2.202 179.100 176.870 0.046 0.000 1.077 455 L CA 2.136 57.003 54.840 0.044 0.000 0.747 455 L CB -0.823 41.257 42.059 0.035 0.000 0.896 455 L HN 0.217 nan 8.230 nan 0.000 0.432 456 A N -0.215 122.627 122.820 0.036 0.000 1.858 456 A HA -0.229 4.092 4.320 0.002 0.000 0.216 456 A C 2.092 179.698 177.584 0.036 0.000 1.190 456 A CA 1.902 53.957 52.037 0.031 0.000 0.617 456 A CB -0.885 18.128 19.000 0.023 0.000 0.827 456 A HN 0.620 nan 8.150 nan 0.000 0.443 457 N N 0.055 118.780 118.700 0.041 0.000 2.223 457 N HA -0.099 4.642 4.740 0.002 0.000 0.185 457 N C 1.683 177.235 175.510 0.070 0.000 1.016 457 N CA 1.250 54.327 53.050 0.045 0.000 0.863 457 N CB -0.443 38.071 38.487 0.045 0.000 0.983 457 N HN 0.517 nan 8.380 nan 0.000 0.429 458 L N 0.593 121.877 121.223 0.102 0.000 2.044 458 L HA -0.058 4.283 4.340 0.002 0.000 0.205 458 L C 2.253 179.218 176.870 0.157 0.000 1.075 458 L CA 0.788 55.732 54.840 0.173 0.000 0.747 458 L CB -0.362 41.793 42.059 0.161 0.000 0.903 458 L HN 0.099 nan 8.230 nan 0.000 0.435 459 L N -1.153 120.127 121.223 0.095 0.000 2.093 459 L HA -0.196 4.145 4.340 0.002 0.000 0.208 459 L C 2.534 179.426 176.870 0.036 0.000 1.085 459 L CA 1.081 55.964 54.840 0.071 0.000 0.755 459 L CB -0.347 41.740 42.059 0.046 0.000 0.904 459 L HN 0.336 nan 8.230 nan 0.000 0.435 460 M N -0.461 119.148 119.600 0.015 0.000 2.539 460 M HA -0.166 4.316 4.480 0.002 0.000 0.261 460 M C 1.919 178.167 176.300 -0.086 0.000 1.069 460 M CA 1.268 56.545 55.300 -0.037 0.000 1.081 460 M CB -0.021 32.565 32.600 -0.023 0.000 1.412 460 M HN 0.285 nan 8.290 nan 0.000 0.482 461 L N -0.503 120.708 121.223 -0.020 0.000 2.492 461 L HA -0.092 4.249 4.340 0.002 0.000 0.223 461 L C 1.960 178.840 176.870 0.016 0.000 1.132 461 L CA 0.162 54.986 54.840 -0.027 0.000 0.850 461 L CB -0.241 41.690 42.059 -0.213 0.000 0.966 461 L HN 0.352 nan 8.230 nan 0.000 0.454 462 L N -1.161 120.084 121.223 0.036 0.000 2.131 462 L HA -0.203 4.138 4.340 0.002 0.000 0.210 462 L C 2.638 179.505 176.870 -0.006 0.000 1.092 462 L CA 0.898 55.774 54.840 0.061 0.000 0.759 462 L CB -0.495 41.596 42.059 0.054 0.000 0.903 462 L HN 0.226 nan 8.230 nan 0.000 0.435 463 S N -0.888 114.736 115.700 -0.127 0.000 2.359 463 S HA -0.235 4.236 4.470 0.002 0.000 0.224 463 S C 1.770 176.308 174.600 -0.102 0.000 1.035 463 S CA 1.498 59.589 58.200 -0.181 0.000 1.018 463 S CB -0.402 62.582 63.200 -0.359 0.000 0.876 463 S HN 0.570 nan 8.310 nan 0.000 0.448 464 H N -0.308 118.789 119.070 0.045 0.000 2.457 464 H HA 0.063 4.620 4.556 0.002 0.000 0.294 464 H C 1.980 177.354 175.328 0.076 0.000 1.064 464 H CA 1.004 57.095 56.048 0.071 0.000 1.330 464 H CB 0.023 29.787 29.762 0.003 0.000 1.395 464 H HN 0.156 nan 8.280 nan 0.000 0.541 465 V N 0.784 120.798 119.914 0.168 0.000 2.453 465 V HA -0.194 3.928 4.120 0.002 0.000 0.247 465 V C 2.447 178.595 176.094 0.089 0.000 1.048 465 V CA 1.675 64.059 62.300 0.139 0.000 1.049 465 V CB -0.257 31.667 31.823 0.168 0.000 0.672 465 V HN 0.273 nan 8.190 nan 0.000 0.457 466 R N 0.004 120.553 120.500 0.082 0.000 2.075 466 R HA -0.164 4.177 4.340 0.002 0.000 0.232 466 R C 2.296 178.664 176.300 0.113 0.000 1.126 466 R CA 2.031 58.168 56.100 0.061 0.000 0.963 466 R CB -0.951 29.374 30.300 0.041 0.000 0.858 466 R HN 0.707 nan 8.270 nan 0.000 0.435 467 H N -0.669 118.419 119.070 0.029 0.000 2.293 467 H HA -0.089 4.468 4.556 0.002 0.000 0.300 467 H C 1.674 177.021 175.328 0.032 0.000 1.082 467 H CA 1.384 57.456 56.048 0.040 0.000 1.308 467 H CB 0.004 29.814 29.762 0.079 0.000 1.375 467 H HN 0.370 nan 8.280 nan 0.000 0.495 468 A N 0.174 122.987 122.820 -0.011 0.000 1.892 468 A HA -0.250 4.072 4.320 0.002 0.000 0.218 468 A C 2.639 180.183 177.584 -0.066 0.000 1.188 468 A CA 2.117 54.094 52.037 -0.100 0.000 0.631 468 A CB -1.155 17.823 19.000 -0.036 0.000 0.822 468 A HN 0.535 nan 8.150 nan 0.000 0.447 469 S N -0.402 115.274 115.700 -0.041 0.000 2.368 469 S HA -0.211 4.260 4.470 0.002 0.000 0.225 469 S C 1.872 176.428 174.600 -0.074 0.000 1.030 469 S CA 1.736 59.881 58.200 -0.092 0.000 0.999 469 S CB -0.684 62.445 63.200 -0.118 0.000 0.844 469 S HN 0.744 nan 8.310 nan 0.000 0.459 470 N N 0.248 118.943 118.700 -0.008 0.000 2.084 470 N HA -0.086 4.656 4.740 0.002 0.000 0.190 470 N C 1.793 177.322 175.510 0.032 0.000 1.030 470 N CA 1.211 54.278 53.050 0.030 0.000 0.849 470 N CB -0.039 38.508 38.487 0.100 0.000 1.012 470 N HN 0.234 nan 8.380 nan 0.000 0.423 471 K N 0.560 120.967 120.400 0.011 0.000 2.097 471 K HA -0.051 4.270 4.320 0.002 0.000 0.206 471 K C 2.044 178.666 176.600 0.036 0.000 1.049 471 K CA 0.931 57.224 56.287 0.009 0.000 0.933 471 K CB -0.802 31.652 32.500 -0.076 0.000 0.717 471 K HN 0.264 nan 8.250 nan 0.000 0.442 472 G N 1.168 109.968 108.800 -0.000 0.000 2.421 472 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 472 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 472 G C 1.652 176.596 174.900 0.074 0.000 1.171 472 G CA 0.810 45.920 45.100 0.016 0.000 0.775 472 G HN 0.196 nan 8.290 nan 0.000 0.543 473 M N -0.021 119.599 119.600 0.033 0.000 2.159 473 M HA 0.017 4.498 4.480 0.002 0.000 0.263 473 M C 2.398 178.777 176.300 0.132 0.000 1.063 473 M CA 1.455 56.814 55.300 0.098 0.000 1.110 473 M CB -0.237 32.398 32.600 0.058 0.000 1.374 473 M HN 0.318 nan 8.290 nan 0.000 0.411 474 E N -0.259 120.005 120.200 0.106 0.000 2.077 474 E HA -0.259 4.093 4.350 0.002 0.000 0.193 474 E C 2.107 178.775 176.600 0.113 0.000 0.989 474 E CA 1.174 57.633 56.400 0.098 0.000 0.800 474 E CB -0.060 29.690 29.700 0.083 0.000 0.746 474 E HN 0.490 nan 8.360 nan 0.000 0.452 475 H N 0.359 119.451 119.070 0.037 0.000 2.326 475 H HA -0.129 4.429 4.556 0.002 0.000 0.301 475 H C 2.228 177.579 175.328 0.038 0.000 1.081 475 H CA 1.459 57.524 56.048 0.029 0.000 1.334 475 H CB -0.194 29.583 29.762 0.025 0.000 1.385 475 H HN 0.243 nan 8.280 nan 0.000 0.504 476 L N 0.991 122.394 121.223 0.301 0.000 2.012 476 L HA -0.161 4.180 4.340 0.002 0.000 0.210 476 L C 2.715 179.653 176.870 0.113 0.000 1.073 476 L CA 1.312 56.291 54.840 0.231 0.000 0.748 476 L CB -1.027 41.179 42.059 0.245 0.000 0.891 476 L HN 0.257 nan 8.230 nan 0.000 0.431 477 L N -0.655 120.630 121.223 0.103 0.000 1.994 477 L HA -0.283 4.058 4.340 0.002 0.000 0.208 477 L C 2.365 179.239 176.870 0.007 0.000 1.071 477 L CA 1.983 56.859 54.840 0.061 0.000 0.745 477 L CB -0.708 41.393 42.059 0.070 0.000 0.892 477 L HN 0.539 nan 8.230 nan 0.000 0.431 478 N N -0.517 118.169 118.700 -0.022 0.000 2.021 478 N HA -0.285 4.457 4.740 0.002 0.000 0.198 478 N C 2.038 177.485 175.510 -0.105 0.000 1.041 478 N CA 1.697 54.700 53.050 -0.079 0.000 0.862 478 N CB 0.019 38.425 38.487 -0.136 0.000 1.048 478 N HN 0.109 nan 8.380 nan 0.000 0.427 479 M N 1.426 120.935 119.600 -0.150 0.000 2.082 479 M HA -0.219 4.262 4.480 0.002 0.000 0.258 479 M C 2.259 178.522 176.300 -0.060 0.000 1.071 479 M CA 1.691 56.921 55.300 -0.117 0.000 1.103 479 M CB -1.496 31.057 32.600 -0.080 0.000 1.307 479 M HN 0.328 nan 8.290 nan 0.000 0.409 480 K N -0.120 120.259 120.400 -0.034 0.000 2.074 480 K HA -0.194 4.127 4.320 0.002 0.000 0.209 480 K C 1.884 178.463 176.600 -0.034 0.000 1.048 480 K CA 2.062 58.329 56.287 -0.033 0.000 0.926 480 K CB -0.336 32.154 32.500 -0.016 0.000 0.713 480 K HN 0.375 nan 8.250 nan 0.000 0.444 481 C N 1.398 120.680 119.300 -0.030 0.000 2.466 481 C HA 0.061 4.523 4.460 0.002 0.000 0.283 481 C C 1.428 176.399 174.990 -0.032 0.000 1.472 481 C CA 0.457 59.460 59.018 -0.026 0.000 1.765 481 C CB -0.827 26.901 27.740 -0.020 0.000 1.724 481 C HN 0.424 nan 8.230 nan 0.000 0.560 482 K N 0.628 121.003 120.400 -0.041 0.000 2.437 482 K HA 0.100 4.421 4.320 0.002 0.000 0.205 482 K C 0.713 177.291 176.600 -0.036 0.000 1.026 482 K CA -0.161 56.102 56.287 -0.040 0.000 1.153 482 K CB -0.067 32.402 32.500 -0.051 0.000 0.863 482 K HN 0.236 nan 8.250 nan 0.000 0.502 483 N N 0.632 119.311 118.700 -0.036 0.000 2.758 483 N HA -0.217 4.524 4.740 0.002 0.000 0.245 483 N C 1.035 176.521 175.510 -0.040 0.000 1.059 483 N CA 1.146 54.173 53.050 -0.037 0.000 0.900 483 N CB -1.104 37.365 38.487 -0.030 0.000 1.145 483 N HN 0.199 nan 8.380 nan 0.000 0.590 484 V N -1.635 118.254 119.914 -0.040 0.000 2.232 484 V HA -0.050 4.071 4.120 0.002 0.000 0.237 484 V C 1.613 177.679 176.094 -0.047 0.000 1.035 484 V CA 1.792 64.069 62.300 -0.037 0.000 0.988 484 V CB -0.897 30.905 31.823 -0.034 0.000 0.636 484 V HN 0.101 nan 8.190 nan 0.000 0.456 485 V N 3.893 123.775 119.914 -0.054 0.000 2.408 485 V HA 0.379 4.501 4.120 0.002 0.000 0.267 485 V C -2.399 173.622 176.094 -0.122 0.000 1.047 485 V CA -1.753 60.498 62.300 -0.080 0.000 0.937 485 V CB 0.696 32.482 31.823 -0.061 0.000 0.999 485 V HN 0.529 nan 8.190 nan 0.000 0.472 486 P HA 0.237 nan 4.420 nan 0.000 0.274 486 P C -0.318 176.762 177.300 -0.367 0.000 1.470 486 P CA -0.150 62.822 63.100 -0.214 0.000 1.001 486 P CB 0.669 32.254 31.700 -0.192 0.000 1.332 487 V N 4.701 124.465 119.914 -0.250 0.000 2.843 487 V HA -0.149 3.972 4.120 0.002 0.000 0.305 487 V C 0.906 176.820 176.094 -0.300 0.000 1.120 487 V CA 0.675 62.828 62.300 -0.245 0.000 1.254 487 V CB -0.703 31.071 31.823 -0.083 0.000 0.901 487 V HN 0.435 nan 8.190 nan 0.000 0.503 488 Y N 2.513 122.797 120.300 -0.026 0.000 2.262 488 Y HA 0.117 4.668 4.550 0.002 0.000 0.368 488 Y C 1.652 177.524 175.900 -0.047 0.000 1.352 488 Y CA 0.049 58.129 58.100 -0.033 0.000 1.760 488 Y CB 0.026 38.465 38.460 -0.035 0.000 1.627 488 Y HN 0.796 nan 8.280 nan 0.000 0.606 489 D N 0.221 120.710 120.400 0.149 0.000 2.106 489 D HA -0.226 4.415 4.640 0.002 0.000 0.194 489 D C 1.799 178.095 176.300 -0.006 0.000 0.988 489 D CA 2.319 56.346 54.000 0.045 0.000 0.845 489 D CB -1.173 39.648 40.800 0.035 0.000 0.990 489 D HN 0.578 nan 8.370 nan 0.000 0.448 490 L N -1.394 119.814 121.223 -0.026 0.000 2.017 490 L HA -0.043 4.299 4.340 0.002 0.000 0.208 490 L C 2.641 179.409 176.870 -0.169 0.000 1.073 490 L CA 1.058 55.843 54.840 -0.092 0.000 0.745 490 L CB -1.060 40.940 42.059 -0.098 0.000 0.894 490 L HN 0.025 nan 8.230 nan 0.000 0.432 491 L N 0.199 121.338 121.223 -0.139 0.000 2.081 491 L HA -0.202 4.139 4.340 0.002 0.000 0.212 491 L C 2.397 179.150 176.870 -0.195 0.000 1.080 491 L CA 1.693 56.398 54.840 -0.226 0.000 0.754 491 L CB -0.666 41.368 42.059 -0.041 0.000 0.893 491 L HN 0.308 nan 8.230 nan 0.000 0.433 492 L N -0.350 120.818 121.223 -0.092 0.000 2.017 492 L HA -0.191 4.150 4.340 0.002 0.000 0.208 492 L C 2.403 179.229 176.870 -0.074 0.000 1.073 492 L CA 1.815 56.619 54.840 -0.060 0.000 0.745 492 L CB -0.832 41.206 42.059 -0.036 0.000 0.894 492 L HN 0.421 nan 8.230 nan 0.000 0.432 493 E N -1.052 119.091 120.200 -0.095 0.000 2.085 493 E HA -0.247 4.104 4.350 0.002 0.000 0.194 493 E C 2.103 178.630 176.600 -0.122 0.000 0.994 493 E CA 1.505 57.854 56.400 -0.086 0.000 0.801 493 E CB -0.247 29.403 29.700 -0.084 0.000 0.743 493 E HN 0.434 nan 8.360 nan 0.000 0.453 494 M N 0.314 119.744 119.600 -0.285 0.000 2.175 494 M HA -0.090 4.391 4.480 0.002 0.000 0.264 494 M C 2.356 178.595 176.300 -0.102 0.000 1.063 494 M CA 1.186 56.205 55.300 -0.468 0.000 1.119 494 M CB -0.679 31.079 32.600 -1.404 0.000 1.377 494 M HN 0.167 nan 8.290 nan 0.000 0.415 495 L N -0.074 121.127 121.223 -0.038 0.000 2.072 495 L HA -0.202 4.139 4.340 0.002 0.000 0.205 495 L C 2.281 179.236 176.870 0.142 0.000 1.079 495 L CA 0.858 55.815 54.840 0.196 0.000 0.752 495 L CB -0.602 41.546 42.059 0.148 0.000 0.906 495 L HN 0.347 nan 8.230 nan 0.000 0.436 496 N N 0.452 119.191 118.700 0.065 0.000 2.106 496 N HA -0.048 4.693 4.740 0.002 0.000 0.188 496 N C 1.080 176.635 175.510 0.075 0.000 1.029 496 N CA 0.929 54.014 53.050 0.059 0.000 0.848 496 N CB -0.304 38.200 38.487 0.028 0.000 1.007 496 N HN 0.227 nan 8.380 nan 0.000 0.423 497 A N 0.000 122.861 122.820 0.068 0.000 2.254 497 A HA 0.000 4.321 4.320 0.002 0.000 0.244 497 A CA 0.000 52.089 52.037 0.087 0.000 0.836 497 A CB 0.000 19.044 19.000 0.072 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486