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 1fnu_1_B DATA FIRST_RESID 301 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 176.111 176.000 0.186 0.000 1.003 301 Q CA 0.000 55.894 55.803 0.151 0.000 1.022 301 Q CB 0.000 28.844 28.738 0.177 0.000 1.108 302 Q N 2.215 122.139 119.800 0.208 0.000 2.290 302 Q HA 0.264 4.604 4.340 0.000 0.000 0.259 302 Q C -1.081 175.022 176.000 0.171 0.000 0.941 302 Q CA -0.556 55.333 55.803 0.143 0.000 0.912 302 Q CB 1.057 29.847 28.738 0.087 0.000 1.244 302 Q HN 0.570 nan 8.270 nan 0.000 0.441 303 D N 5.849 126.242 120.400 -0.012 0.000 2.472 303 D HA 0.054 4.694 4.640 0.000 0.000 0.237 303 D C -2.125 173.912 176.300 -0.439 0.000 1.141 303 D CA -0.525 53.291 54.000 -0.308 0.000 0.875 303 D CB 0.598 41.227 40.800 -0.285 0.000 1.192 303 D HN 0.376 nan 8.370 nan 0.000 0.450 304 P HA 0.020 nan 4.420 nan 0.000 0.268 304 P C -0.465 176.510 177.300 -0.543 0.000 1.205 304 P CA -0.209 62.367 63.100 -0.872 0.000 0.771 304 P CB 0.778 31.415 31.700 -1.772 0.000 0.858 305 D N 3.285 123.498 120.400 -0.312 0.000 2.283 305 D HA 0.182 4.822 4.640 0.000 0.000 0.248 305 D C -1.470 174.712 176.300 -0.198 0.000 1.072 305 D CA -2.230 51.648 54.000 -0.203 0.000 0.929 305 D CB 0.634 41.369 40.800 -0.109 0.000 1.182 305 D HN 0.132 nan 8.370 nan 0.000 0.433 306 P HA -0.118 nan 4.420 nan 0.000 0.221 306 P C 0.882 178.155 177.300 -0.044 0.000 1.145 306 P CA 0.965 64.012 63.100 -0.088 0.000 0.795 306 P CB 0.101 31.771 31.700 -0.050 0.000 0.775 307 S N -1.488 114.190 115.700 -0.037 0.000 2.489 307 S HA -0.097 4.373 4.470 0.000 0.000 0.228 307 S C 1.852 176.466 174.600 0.023 0.000 0.995 307 S CA 0.597 58.799 58.200 0.003 0.000 0.934 307 S CB -0.773 62.429 63.200 0.004 0.000 0.771 307 S HN 0.199 nan 8.310 nan 0.000 0.522 308 Q N 0.225 120.015 119.800 -0.016 0.000 2.331 308 Q HA 0.311 4.651 4.340 0.000 0.000 0.203 308 Q C 0.030 176.045 176.000 0.026 0.000 0.944 308 Q CA 0.231 56.047 55.803 0.022 0.000 0.892 308 Q CB -0.048 28.693 28.738 0.004 0.000 0.983 308 Q HN 0.539 nan 8.270 nan 0.000 0.482 309 L N 1.296 122.500 121.223 -0.033 0.000 2.397 309 L HA 0.133 4.474 4.340 0.000 0.000 0.271 309 L C -0.064 176.905 176.870 0.167 0.000 1.148 309 L CA -0.256 54.580 54.840 -0.006 0.000 0.825 309 L CB 0.549 42.598 42.059 -0.017 0.000 1.117 309 L HN 0.204 nan 8.230 nan 0.000 0.456 310 H N 2.814 122.015 119.070 0.219 0.000 2.722 310 H HA 0.191 4.747 4.556 0.000 0.000 0.328 310 H C -0.278 175.159 175.328 0.183 0.000 1.067 310 H CA -0.699 55.471 56.048 0.204 0.000 1.447 310 H CB 0.597 30.511 29.762 0.253 0.000 1.469 310 H HN 0.407 nan 8.280 nan 0.000 0.544 311 R N 1.786 122.410 120.500 0.207 0.000 2.296 311 R HA -0.013 4.327 4.340 0.000 0.000 0.323 311 R C 1.163 177.421 176.300 -0.069 0.000 1.067 311 R CA -0.086 56.053 56.100 0.065 0.000 0.946 311 R CB 0.750 31.075 30.300 0.042 0.000 0.991 311 R HN 0.768 nan 8.270 nan 0.000 0.448 312 S N 1.065 116.548 115.700 -0.363 0.000 2.419 312 S HA -0.192 4.279 4.470 0.000 0.000 0.233 312 S C 1.840 176.275 174.600 -0.274 0.000 1.016 312 S CA 1.383 59.204 58.200 -0.632 0.000 0.974 312 S CB -0.109 62.198 63.200 -1.489 0.000 0.786 312 S HN 0.663 nan 8.310 nan 0.000 0.492 313 S N 1.601 117.195 115.700 -0.177 0.000 2.507 313 S HA 0.157 4.627 4.470 0.000 0.000 0.235 313 S C 1.626 176.199 174.600 -0.045 0.000 0.988 313 S CA 0.545 58.691 58.200 -0.091 0.000 0.944 313 S CB -0.729 62.434 63.200 -0.061 0.000 0.762 313 S HN 0.573 nan 8.310 nan 0.000 0.526 314 L N 1.347 122.549 121.223 -0.034 0.000 2.509 314 L HA 0.223 4.563 4.340 0.000 0.000 0.222 314 L C 0.276 177.161 176.870 0.025 0.000 1.123 314 L CA -0.112 54.729 54.840 0.001 0.000 0.856 314 L CB -0.140 41.926 42.059 0.011 0.000 0.985 314 L HN 0.191 nan 8.230 nan 0.000 0.456 315 V N 1.378 121.307 119.914 0.025 0.000 2.585 315 V HA -0.007 4.114 4.120 0.000 0.000 0.296 315 V C 0.438 176.612 176.094 0.134 0.000 1.035 315 V CA -0.003 62.356 62.300 0.099 0.000 1.084 315 V CB 0.630 32.510 31.823 0.096 0.000 0.953 315 V HN 0.198 nan 8.190 nan 0.000 0.483 316 K N 4.084 124.598 120.400 0.189 0.000 2.156 316 K HA 0.350 4.670 4.320 0.000 0.000 0.271 316 K C 0.225 176.943 176.600 0.196 0.000 0.995 316 K CA -0.604 55.768 56.287 0.142 0.000 0.890 316 K CB 0.619 33.175 32.500 0.092 0.000 1.073 316 K HN 0.699 nan 8.250 nan 0.000 0.454 317 N N 2.137 120.922 118.700 0.141 0.000 2.738 317 N HA -0.190 4.550 4.740 0.000 0.000 0.249 317 N C 0.364 176.046 175.510 0.286 0.000 1.047 317 N CA 0.263 53.402 53.050 0.148 0.000 0.707 317 N CB -0.857 37.650 38.487 0.033 0.000 0.937 317 N HN 0.527 nan 8.380 nan 0.000 0.545 318 L N 0.882 122.268 121.223 0.272 0.000 2.362 318 L HA -0.153 4.187 4.340 0.000 0.000 0.219 318 L C 2.211 179.231 176.870 0.251 0.000 1.134 318 L CA 1.843 56.857 54.840 0.289 0.000 0.807 318 L CB -0.163 42.008 42.059 0.187 0.000 0.927 318 L HN 0.330 nan 8.230 nan 0.000 0.447 319 Q N -1.405 118.525 119.800 0.217 0.000 2.226 319 Q HA -0.163 4.178 4.340 0.000 0.000 0.204 319 Q C 1.671 177.879 176.000 0.347 0.000 0.975 319 Q CA 1.665 57.585 55.803 0.195 0.000 0.866 319 Q CB -0.838 28.003 28.738 0.171 0.000 0.915 319 Q HN 0.413 nan 8.270 nan 0.000 0.440 320 N N 0.285 119.221 118.700 0.393 0.000 2.443 320 N HA -0.059 4.681 4.740 0.000 0.000 0.184 320 N C 1.230 176.947 175.510 0.344 0.000 1.037 320 N CA 0.862 54.164 53.050 0.420 0.000 0.896 320 N CB 0.023 38.678 38.487 0.279 0.000 0.959 320 N HN 0.318 nan 8.380 nan 0.000 0.442 321 I N -0.297 120.404 120.570 0.219 0.000 2.400 321 I HA -0.172 3.998 4.170 0.000 0.000 0.248 321 I C 2.087 178.108 176.117 -0.160 0.000 1.109 321 I CA 0.484 61.737 61.300 -0.078 0.000 1.425 321 I CB -1.015 36.739 38.000 -0.409 0.000 1.094 321 I HN 0.059 nan 8.210 nan 0.000 0.425 322 Y N 2.113 122.267 120.300 -0.243 0.000 2.114 322 Y HA -0.313 4.238 4.550 0.000 0.000 0.282 322 Y C 2.384 178.213 175.900 -0.118 0.000 1.165 322 Y CA 1.846 59.825 58.100 -0.203 0.000 1.148 322 Y CB -0.848 37.452 38.460 -0.266 0.000 0.972 322 Y HN 0.007 nan 8.280 nan 0.000 0.504 323 F N -0.137 119.789 119.950 -0.041 0.000 2.269 323 F HA -0.197 4.330 4.527 0.000 0.000 0.301 323 F C 2.199 177.939 175.800 -0.101 0.000 1.082 323 F CA 1.226 59.152 58.000 -0.122 0.000 1.360 323 F CB -0.733 38.304 39.000 0.061 0.000 1.041 323 F HN 0.093 nan 8.300 nan 0.000 0.512 324 L N -1.776 119.485 121.223 0.064 0.000 2.027 324 L HA -0.228 4.112 4.340 0.000 0.000 0.206 324 L C 1.844 178.601 176.870 -0.189 0.000 1.074 324 L CA 1.484 56.262 54.840 -0.103 0.000 0.745 324 L CB -0.734 41.140 42.059 -0.308 0.000 0.898 324 L HN 0.122 nan 8.230 nan 0.000 0.433 325 Y N -1.249 119.093 120.300 0.069 0.000 2.462 325 Y HA -0.027 4.523 4.550 0.000 0.000 0.261 325 Y C 2.327 178.220 175.900 -0.010 0.000 1.146 325 Y CA 0.188 58.337 58.100 0.082 0.000 1.283 325 Y CB 0.101 38.597 38.460 0.060 0.000 1.090 325 Y HN 0.118 nan 8.280 nan 0.000 0.526 326 E N 0.649 120.807 120.200 -0.069 0.000 2.190 326 E HA 0.114 4.464 4.350 0.000 0.000 0.191 326 E C 1.404 178.021 176.600 0.029 0.000 0.978 326 E CA 0.453 56.756 56.400 -0.161 0.000 0.839 326 E CB -0.211 29.087 29.700 -0.670 0.000 0.787 326 E HN 0.233 nan 8.360 nan 0.000 0.473 327 G N 0.357 109.205 108.800 0.079 0.000 2.606 327 G HA2 0.107 4.067 3.960 0.000 0.000 0.252 327 G HA3 0.107 4.067 3.960 0.000 0.000 0.252 327 G C -0.459 174.547 174.900 0.177 0.000 1.206 327 G CA -0.500 44.680 45.100 0.134 0.000 0.861 327 G HN 0.058 nan 8.290 nan 0.000 0.561 328 D N 1.213 121.666 120.400 0.089 0.000 2.414 328 D HA 0.209 4.849 4.640 0.000 0.000 0.242 328 D C -1.294 174.886 176.300 -0.199 0.000 1.129 328 D CA -0.360 53.633 54.000 -0.012 0.000 0.885 328 D CB 1.463 42.252 40.800 -0.020 0.000 1.198 328 D HN 0.153 nan 8.370 nan 0.000 0.437 329 P HA 0.189 nan 4.420 nan 0.000 0.293 329 P C -0.601 176.413 177.300 -0.477 0.000 1.304 329 P CA -0.558 62.139 63.100 -0.672 0.000 0.767 329 P CB 0.959 31.961 31.700 -1.165 0.000 1.247 330 V N 0.272 119.899 119.914 -0.479 0.000 2.417 330 V HA 0.480 4.600 4.120 0.000 0.000 0.291 330 V C 0.108 175.902 176.094 -0.500 0.000 1.024 330 V CA 0.037 62.129 62.300 -0.346 0.000 0.861 330 V CB 1.231 32.889 31.823 -0.275 0.000 0.985 330 V HN 0.926 nan 8.190 nan 0.000 0.436 331 T N 2.284 116.499 114.554 -0.564 0.000 2.933 331 T HA 0.696 5.046 4.350 0.000 0.000 0.305 331 T C -1.125 173.139 174.700 -0.726 0.000 1.092 331 T CA -0.699 61.076 62.100 -0.542 0.000 1.008 331 T CB 1.818 70.406 68.868 -0.466 0.000 1.102 331 T HN 0.662 nan 8.240 nan 0.000 0.469 332 H N 1.012 120.020 119.070 -0.103 0.000 3.046 332 H HA 0.473 5.029 4.556 0.000 0.000 0.363 332 H C -1.099 174.192 175.328 -0.062 0.000 1.203 332 H CA -0.680 55.320 56.048 -0.080 0.000 1.169 332 H CB 2.262 31.959 29.762 -0.108 0.000 1.851 332 H HN 0.642 nan 8.280 nan 0.000 0.546 333 E N 1.305 121.542 120.200 0.061 0.000 2.199 333 E HA 0.120 4.470 4.350 0.000 0.000 0.269 333 E C -0.049 176.471 176.600 -0.134 0.000 0.899 333 E CA -0.867 55.538 56.400 0.009 0.000 0.772 333 E CB 1.930 31.649 29.700 0.031 0.000 1.155 333 E HN 0.633 nan 8.360 nan 0.000 0.408 334 N N 0.702 119.205 118.700 -0.329 0.000 2.642 334 N HA -0.187 4.553 4.740 0.000 0.000 0.269 334 N C -1.060 174.355 175.510 -0.158 0.000 1.073 334 N CA 0.889 53.661 53.050 -0.463 0.000 0.748 334 N CB -0.967 37.066 38.487 -0.758 0.000 0.894 334 N HN 0.357 nan 8.380 nan 0.000 0.548 335 V N -1.994 117.893 119.914 -0.046 0.000 3.155 335 V HA 0.825 4.945 4.120 0.000 0.000 0.313 335 V C 0.119 176.317 176.094 0.173 0.000 1.162 335 V CA -0.956 61.371 62.300 0.044 0.000 1.048 335 V CB 2.236 34.083 31.823 0.040 0.000 1.092 335 V HN 0.336 nan 8.190 nan 0.000 0.447 336 K N 0.741 121.270 120.400 0.215 0.000 2.469 336 K HA 0.636 4.956 4.320 0.000 0.000 0.254 336 K C -0.122 176.471 176.600 -0.012 0.000 0.939 336 K CA -0.162 56.233 56.287 0.179 0.000 0.812 336 K CB 2.281 34.822 32.500 0.069 0.000 1.301 336 K HN 1.246 nan 8.250 nan 0.000 0.433 337 S N 0.885 116.401 115.700 -0.307 0.000 2.573 337 S HA 0.083 4.553 4.470 0.000 0.000 0.277 337 S C 0.862 175.263 174.600 -0.331 0.000 1.346 337 S CA -0.030 57.734 58.200 -0.726 0.000 1.034 337 S CB 1.096 63.947 63.200 -0.582 0.000 0.879 337 S HN 0.596 nan 8.310 nan 0.000 0.528 338 V N -2.566 117.160 119.914 -0.313 0.000 3.485 338 V HA 0.480 4.600 4.120 0.000 0.000 0.280 338 V C 0.097 176.106 176.094 -0.142 0.000 1.495 338 V CA 0.319 62.518 62.300 -0.168 0.000 1.018 338 V CB -0.180 31.572 31.823 -0.119 0.000 0.818 338 V HN 0.872 nan 8.190 nan 0.000 0.436 339 D N -0.365 119.931 120.400 -0.174 0.000 2.865 339 D HA 0.374 5.014 4.640 0.000 0.000 0.343 339 D C -1.816 174.405 176.300 -0.131 0.000 1.372 339 D CA 0.095 54.022 54.000 -0.123 0.000 0.862 339 D CB 1.952 42.699 40.800 -0.089 0.000 1.425 339 D HN 0.548 nan 8.370 nan 0.000 0.501 340 Q N 0.205 119.947 119.800 -0.096 0.000 2.527 340 Q HA 0.371 4.711 4.340 0.000 0.000 0.280 340 Q C -1.165 174.790 176.000 -0.075 0.000 0.977 340 Q CA -0.669 55.078 55.803 -0.094 0.000 0.837 340 Q CB 1.687 30.371 28.738 -0.090 0.000 1.454 340 Q HN 0.354 nan 8.270 nan 0.000 0.387 341 L N 1.590 122.762 121.223 -0.085 0.000 2.187 341 L HA 0.418 4.758 4.340 0.000 0.000 0.197 341 L C -0.055 176.774 176.870 -0.069 0.000 1.090 341 L CA 1.143 55.945 54.840 -0.064 0.000 0.781 341 L CB 0.279 42.305 42.059 -0.055 0.000 0.956 341 L HN 0.728 nan 8.230 nan 0.000 0.463 342 L N -1.331 119.819 121.223 -0.121 0.000 2.331 342 L HA 0.325 4.665 4.340 0.000 0.000 0.268 342 L C 1.488 178.287 176.870 -0.120 0.000 1.015 342 L CA -0.467 54.308 54.840 -0.108 0.000 0.807 342 L CB 1.527 43.505 42.059 -0.136 0.000 1.293 342 L HN -0.115 nan 8.230 nan 0.000 0.451 343 S N -1.076 114.614 115.700 -0.017 0.000 2.453 343 S HA -0.112 4.359 4.470 0.000 0.000 0.231 343 S C 1.331 175.961 174.600 0.051 0.000 1.005 343 S CA 0.674 58.887 58.200 0.021 0.000 0.949 343 S CB -0.356 62.879 63.200 0.058 0.000 0.774 343 S HN 0.698 nan 8.310 nan 0.000 0.510 344 H N 1.335 120.420 119.070 0.024 0.000 2.524 344 H HA 0.293 4.850 4.556 0.000 0.000 0.280 344 H C -0.377 174.982 175.328 0.051 0.000 1.018 344 H CA 0.107 56.181 56.048 0.043 0.000 1.165 344 H CB -0.491 29.299 29.762 0.048 0.000 1.411 344 H HN 0.497 nan 8.280 nan 0.000 0.569 345 D N 0.227 120.489 120.400 -0.230 0.000 2.533 345 D HA 0.577 5.217 4.640 0.000 0.000 0.247 345 D C -0.742 175.511 176.300 -0.077 0.000 1.056 345 D CA -0.930 52.973 54.000 -0.161 0.000 1.054 345 D CB 1.780 42.417 40.800 -0.272 0.000 1.400 345 D HN 0.095 nan 8.370 nan 0.000 0.533 346 L N -0.108 121.088 121.223 -0.045 0.000 2.455 346 L HA 0.512 4.852 4.340 0.000 0.000 0.264 346 L C -0.951 175.859 176.870 -0.101 0.000 0.968 346 L CA -0.974 53.815 54.840 -0.084 0.000 0.827 346 L CB 2.051 44.099 42.059 -0.018 0.000 1.317 346 L HN 0.429 nan 8.230 nan 0.000 0.407 347 I N 1.949 122.384 120.570 -0.224 0.000 2.441 347 I HA 0.408 4.578 4.170 0.000 0.000 0.295 347 I C -1.276 174.641 176.117 -0.333 0.000 0.994 347 I CA -0.608 60.595 61.300 -0.162 0.000 1.144 347 I CB 1.707 39.636 38.000 -0.118 0.000 1.314 347 I HN 0.371 nan 8.210 nan 0.000 0.445 348 Y N 3.268 123.517 120.300 -0.084 0.000 2.409 348 Y HA 0.278 4.828 4.550 0.000 0.000 0.343 348 Y C 0.156 176.000 175.900 -0.094 0.000 0.973 348 Y CA -1.010 57.033 58.100 -0.095 0.000 1.064 348 Y CB 1.420 39.801 38.460 -0.131 0.000 1.207 348 Y HN 0.450 nan 8.280 nan 0.000 0.452 349 N N 3.056 121.776 118.700 0.033 0.000 2.868 349 N HA 0.407 5.147 4.740 0.000 0.000 0.252 349 N C -1.562 173.932 175.510 -0.027 0.000 1.130 349 N CA -0.224 52.827 53.050 0.001 0.000 1.026 349 N CB -0.003 38.472 38.487 -0.019 0.000 1.335 349 N HN 0.454 nan 8.380 nan 0.000 0.516 350 V N -0.869 119.011 119.914 -0.057 0.000 3.078 350 V HA 0.748 4.868 4.120 0.000 0.000 0.311 350 V C -0.056 176.003 176.094 -0.057 0.000 1.138 350 V CA -0.930 61.245 62.300 -0.208 0.000 1.007 350 V CB 1.661 33.015 31.823 -0.782 0.000 1.045 350 V HN 0.265 nan 8.190 nan 0.000 0.432 351 S N 0.120 115.782 115.700 -0.063 0.000 2.566 351 S HA 0.986 5.456 4.470 0.000 0.000 0.298 351 S C 0.035 174.419 174.600 -0.360 0.000 1.083 351 S CA 0.057 58.105 58.200 -0.253 0.000 0.978 351 S CB 1.774 64.867 63.200 -0.179 0.000 1.073 351 S HN 1.598 nan 8.310 nan 0.000 0.491 352 G N 1.326 109.488 108.800 -1.063 0.000 2.682 352 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 352 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 352 G C -2.633 171.960 174.900 -0.512 0.000 1.425 352 G CA -1.168 43.484 45.100 -0.746 0.000 0.807 352 G HN 0.421 nan 8.290 nan 0.000 0.482 353 P HA -0.156 nan 4.420 nan 0.000 0.219 353 P C 1.000 178.251 177.300 -0.081 0.000 1.158 353 P CA 1.421 64.465 63.100 -0.093 0.000 0.895 353 P CB 0.284 31.974 31.700 -0.017 0.000 0.792 354 N N -2.799 115.900 118.700 -0.001 0.000 2.200 354 N HA 0.120 4.860 4.740 0.000 0.000 0.224 354 N C -0.325 175.276 175.510 0.151 0.000 1.179 354 N CA 0.049 53.113 53.050 0.023 0.000 0.877 354 N CB 0.641 39.097 38.487 -0.052 0.000 1.072 354 N HN 0.349 nan 8.380 nan 0.000 0.519 355 Y N -1.633 118.702 120.300 0.059 0.000 2.609 355 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 355 Y C -0.933 174.987 175.900 0.032 0.000 1.129 355 Y CA -1.295 56.848 58.100 0.071 0.000 1.040 355 Y CB 0.570 39.109 38.460 0.132 0.000 1.310 355 Y HN -0.196 nan 8.280 nan 0.000 0.460 356 D N -0.969 119.509 120.400 0.130 0.000 2.527 356 D HA 0.257 4.897 4.640 0.000 0.000 0.224 356 D C -0.743 175.625 176.300 0.113 0.000 1.217 356 D CA -0.258 53.766 54.000 0.040 0.000 0.819 356 D CB 0.629 41.420 40.800 -0.016 0.000 1.061 356 D HN 0.283 nan 8.370 nan 0.000 0.515 357 K N 0.701 121.227 120.400 0.209 0.000 2.501 357 K HA 0.512 4.832 4.320 0.000 0.000 0.252 357 K C -1.790 174.870 176.600 0.101 0.000 0.934 357 K CA -0.793 55.563 56.287 0.115 0.000 0.797 357 K CB 2.898 35.425 32.500 0.045 0.000 1.270 357 K HN 0.067 nan 8.250 nan 0.000 0.431 358 L N 1.712 122.956 121.223 0.036 0.000 2.376 358 L HA 0.486 4.827 4.340 0.000 0.000 0.275 358 L C -0.829 176.012 176.870 -0.048 0.000 0.987 358 L CA -0.268 54.517 54.840 -0.092 0.000 0.828 358 L CB 1.475 43.479 42.059 -0.091 0.000 1.249 358 L HN 0.559 nan 8.230 nan 0.000 0.409 359 K N 2.716 123.036 120.400 -0.135 0.000 2.182 359 K HA 0.592 4.912 4.320 0.000 0.000 0.262 359 K C -1.093 175.432 176.600 -0.125 0.000 0.957 359 K CA -0.426 55.803 56.287 -0.097 0.000 0.842 359 K CB 1.583 34.005 32.500 -0.130 0.000 1.099 359 K HN 0.693 nan 8.250 nan 0.000 0.438 360 T N 2.706 117.236 114.554 -0.039 0.000 2.792 360 T HA 0.256 4.607 4.350 0.000 0.000 0.280 360 T C -1.104 173.576 174.700 -0.034 0.000 0.990 360 T CA -0.611 61.459 62.100 -0.050 0.000 0.960 360 T CB 0.879 69.752 68.868 0.009 0.000 0.939 360 T HN 0.603 nan 8.240 nan 0.000 0.439 361 E N 4.348 124.516 120.200 -0.053 0.000 2.146 361 E HA 0.419 4.769 4.350 0.000 0.000 0.282 361 E C -0.259 176.478 176.600 0.228 0.000 0.989 361 E CA -0.411 56.040 56.400 0.083 0.000 0.799 361 E CB 1.384 31.162 29.700 0.129 0.000 1.088 361 E HN 0.550 nan 8.360 nan 0.000 0.397 362 L N 2.456 123.816 121.223 0.228 0.000 2.544 362 L HA 0.278 4.618 4.340 0.000 0.000 0.256 362 L C 1.830 178.834 176.870 0.223 0.000 1.097 362 L CA -0.480 54.494 54.840 0.222 0.000 0.812 362 L CB 0.446 42.631 42.059 0.211 0.000 1.440 362 L HN 0.499 nan 8.230 nan 0.000 0.496 363 K N 0.033 120.535 120.400 0.171 0.000 2.020 363 K HA -0.184 4.136 4.320 0.000 0.000 0.212 363 K C 0.039 176.691 176.600 0.087 0.000 1.050 363 K CA 1.992 58.344 56.287 0.109 0.000 0.929 363 K CB 0.120 32.669 32.500 0.083 0.000 0.714 363 K HN 0.801 nan 8.250 nan 0.000 0.443 364 N N -3.011 115.759 118.700 0.116 0.000 3.378 364 N HA -0.087 4.653 4.740 0.000 0.000 0.294 364 N C -0.014 175.575 175.510 0.133 0.000 1.544 364 N CA -0.635 52.473 53.050 0.096 0.000 0.872 364 N CB 0.348 38.857 38.487 0.037 0.000 1.670 364 N HN -0.022 nan 8.380 nan 0.000 0.551 365 Q N -0.260 119.604 119.800 0.106 0.000 2.096 365 Q HA -0.217 4.124 4.340 0.000 0.000 0.204 365 Q C 0.417 176.456 176.000 0.065 0.000 0.982 365 Q CA 2.212 58.069 55.803 0.091 0.000 0.850 365 Q CB -0.136 28.639 28.738 0.063 0.000 0.901 365 Q HN 0.591 nan 8.270 nan 0.000 0.422 366 E N 0.790 121.018 120.200 0.046 0.000 2.048 366 E HA -0.244 4.106 4.350 0.000 0.000 0.202 366 E C 1.850 178.463 176.600 0.021 0.000 1.021 366 E CA 2.008 58.421 56.400 0.021 0.000 0.825 366 E CB -0.414 29.292 29.700 0.011 0.000 0.756 366 E HN 0.489 nan 8.360 nan 0.000 0.454 367 M N -0.219 119.416 119.600 0.059 0.000 2.159 367 M HA -0.117 4.364 4.480 0.000 0.000 0.263 367 M C 2.041 178.450 176.300 0.182 0.000 1.063 367 M CA 1.875 57.235 55.300 0.100 0.000 1.110 367 M CB -0.015 32.690 32.600 0.176 0.000 1.374 367 M HN 0.179 nan 8.290 nan 0.000 0.411 368 A N -0.369 122.553 122.820 0.170 0.000 1.930 368 A HA -0.160 4.160 4.320 0.000 0.000 0.217 368 A C 2.167 179.826 177.584 0.125 0.000 1.175 368 A CA 2.096 54.240 52.037 0.178 0.000 0.627 368 A CB -1.273 17.797 19.000 0.117 0.000 0.815 368 A HN 0.682 nan 8.150 nan 0.000 0.443 369 T N -1.868 112.724 114.554 0.063 0.000 3.023 369 T HA -0.034 4.316 4.350 0.000 0.000 0.266 369 T C 1.797 176.497 174.700 0.001 0.000 1.093 369 T CA 1.099 63.216 62.100 0.029 0.000 1.129 369 T CB -0.317 68.557 68.868 0.010 0.000 0.899 369 T HN 0.248 nan 8.240 nan 0.000 0.491 370 L N -0.327 120.867 121.223 -0.048 0.000 2.083 370 L HA 0.100 4.440 4.340 0.000 0.000 0.209 370 L C 1.429 178.172 176.870 -0.211 0.000 1.083 370 L CA 1.967 56.692 54.840 -0.192 0.000 0.752 370 L CB -1.026 40.808 42.059 -0.375 0.000 0.899 370 L HN 0.338 nan 8.230 nan 0.000 0.433 371 F N -0.027 119.952 119.950 0.048 0.000 2.721 371 F HA 0.117 4.645 4.527 0.000 0.000 0.301 371 F C 2.271 178.105 175.800 0.057 0.000 1.096 371 F CA 0.173 58.214 58.000 0.068 0.000 1.308 371 F CB -0.283 38.778 39.000 0.100 0.000 1.086 371 F HN 0.038 nan 8.300 nan 0.000 0.587 372 K N 0.691 121.194 120.400 0.172 0.000 2.044 372 K HA -0.201 4.119 4.320 0.000 0.000 0.210 372 K C 0.454 177.084 176.600 0.050 0.000 1.049 372 K CA 2.130 58.462 56.287 0.076 0.000 0.927 372 K CB -0.145 32.371 32.500 0.027 0.000 0.713 372 K HN 0.107 nan 8.250 nan 0.000 0.443 373 D N 0.774 121.207 120.400 0.055 0.000 2.427 373 D HA 0.057 4.698 4.640 0.000 0.000 0.224 373 D C -0.377 175.967 176.300 0.075 0.000 1.157 373 D CA 0.229 54.254 54.000 0.042 0.000 0.828 373 D CB 0.499 41.312 40.800 0.021 0.000 0.974 373 D HN 0.101 nan 8.370 nan 0.000 0.498 374 K N 0.876 121.355 120.400 0.132 0.000 2.166 374 K HA 0.315 4.635 4.320 0.000 0.000 0.245 374 K C 0.306 177.012 176.600 0.175 0.000 0.967 374 K CA -0.678 55.703 56.287 0.157 0.000 0.863 374 K CB 1.469 34.097 32.500 0.213 0.000 1.107 374 K HN -0.116 nan 8.250 nan 0.000 0.436 375 N N 1.577 120.368 118.700 0.152 0.000 2.430 375 N HA 0.153 4.894 4.740 0.000 0.000 0.265 375 N C 0.041 175.659 175.510 0.182 0.000 1.100 375 N CA -0.127 53.004 53.050 0.135 0.000 0.961 375 N CB 1.084 39.630 38.487 0.098 0.000 1.075 375 N HN 0.356 nan 8.380 nan 0.000 0.478 376 V N -0.796 119.208 119.914 0.149 0.000 3.126 376 V HA 0.607 4.727 4.120 0.000 0.000 0.314 376 V C -0.702 175.425 176.094 0.055 0.000 1.138 376 V CA -1.014 61.358 62.300 0.120 0.000 1.034 376 V CB 2.546 34.392 31.823 0.038 0.000 1.075 376 V HN 0.330 nan 8.190 nan 0.000 0.442 377 D N 0.957 121.394 120.400 0.062 0.000 2.252 377 D HA 0.689 5.330 4.640 0.000 0.000 0.245 377 D C -0.774 175.502 176.300 -0.039 0.000 1.009 377 D CA -0.045 53.990 54.000 0.059 0.000 0.870 377 D CB 2.583 43.477 40.800 0.157 0.000 1.251 377 D HN 0.615 nan 8.370 nan 0.000 0.460 378 I N 1.390 121.930 120.570 -0.049 0.000 2.465 378 I HA 0.273 4.443 4.170 0.000 0.000 0.291 378 I C -1.330 174.774 176.117 -0.023 0.000 1.014 378 I CA -0.919 60.325 61.300 -0.093 0.000 1.093 378 I CB 1.803 39.691 38.000 -0.187 0.000 1.267 378 I HN 0.230 nan 8.210 nan 0.000 0.431 379 Y N 5.024 125.248 120.300 -0.126 0.000 2.344 379 Y HA 0.685 5.236 4.550 0.000 0.000 0.328 379 Y C -0.272 175.532 175.900 -0.159 0.000 1.067 379 Y CA -0.635 57.386 58.100 -0.131 0.000 1.247 379 Y CB 1.588 39.995 38.460 -0.087 0.000 1.113 379 Y HN 0.567 nan 8.280 nan 0.000 0.465 380 G N 2.464 111.152 108.800 -0.186 0.000 2.605 380 G HA2 0.555 4.515 3.960 0.000 0.000 0.296 380 G HA3 0.555 4.515 3.960 0.000 0.000 0.296 380 G C -1.903 172.876 174.900 -0.203 0.000 1.304 380 G CA -0.916 44.101 45.100 -0.138 0.000 0.941 380 G HN 0.322 nan 8.290 nan 0.000 0.475 381 V N 2.337 122.196 119.914 -0.092 0.000 2.334 381 V HA 0.292 4.412 4.120 0.000 0.000 0.267 381 V C 0.300 176.401 176.094 0.011 0.000 1.040 381 V CA -0.713 61.564 62.300 -0.039 0.000 0.866 381 V CB 0.567 32.452 31.823 0.103 0.000 1.019 381 V HN 0.839 nan 8.190 nan 0.000 0.468 382 E N 6.228 126.365 120.200 -0.105 0.000 2.280 382 E HA 0.458 4.809 4.350 0.000 0.000 0.264 382 E C -1.279 175.241 176.600 -0.133 0.000 1.064 382 E CA -0.462 55.814 56.400 -0.207 0.000 0.900 382 E CB 2.227 31.655 29.700 -0.454 0.000 1.123 382 E HN 0.602 nan 8.360 nan 0.000 0.418 383 Y N -1.616 118.446 120.300 -0.396 0.000 2.615 383 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 383 Y C -0.693 174.849 175.900 -0.597 0.000 1.089 383 Y CA -1.093 56.826 58.100 -0.301 0.000 1.049 383 Y CB 0.639 39.091 38.460 -0.014 0.000 1.296 383 Y HN 0.365 nan 8.280 nan 0.000 0.470 384 Y N -0.867 119.473 120.300 0.066 0.000 2.594 384 Y HA 0.176 4.726 4.550 0.000 0.000 0.283 384 Y C 1.110 177.096 175.900 0.144 0.000 1.140 384 Y CA 0.488 58.589 58.100 0.002 0.000 1.261 384 Y CB -0.259 38.214 38.460 0.022 0.000 1.358 384 Y HN 0.778 nan 8.280 nan 0.000 0.513 385 H N 2.815 122.068 119.070 0.305 0.000 3.004 385 H HA 0.071 4.628 4.556 0.000 0.000 0.316 385 H C 0.507 176.021 175.328 0.309 0.000 1.014 385 H CA 0.611 56.793 56.048 0.223 0.000 1.454 385 H CB 0.173 30.039 29.762 0.173 0.000 1.472 385 H HN 0.468 nan 8.280 nan 0.000 0.571 386 L N 2.779 123.982 121.223 -0.033 0.000 4.429 386 L HA -0.277 4.063 4.340 0.000 0.000 0.422 386 L C 0.499 177.582 176.870 0.355 0.000 1.149 386 L CA 0.208 55.089 54.840 0.068 0.000 0.972 386 L CB -2.495 39.553 42.059 -0.018 0.000 2.059 386 L HN 0.551 nan 8.230 nan 0.000 0.870 387 c N 1.465 120.154 118.600 0.148 0.000 2.394 387 c HA 0.528 5.098 4.570 0.000 0.000 0.362 387 c C 0.288 174.359 174.090 -0.032 0.000 1.268 387 c CA -0.276 56.039 56.329 -0.024 0.000 1.828 387 c CB -0.405 41.874 42.510 -0.385 0.000 2.442 387 c HN 0.196 nan 8.230 nan 0.000 0.549 388 Y N 5.661 125.929 120.300 -0.053 0.000 2.341 388 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 388 Y C 0.403 176.262 175.900 -0.069 0.000 0.965 388 Y CA -0.552 57.525 58.100 -0.038 0.000 1.108 388 Y CB 1.505 39.959 38.460 -0.011 0.000 1.180 388 Y HN 0.742 nan 8.280 nan 0.000 0.458 389 L N 1.293 122.553 121.223 0.063 0.000 2.678 389 L HA 0.512 4.852 4.340 0.000 0.000 0.187 389 L C -0.546 176.330 176.870 0.011 0.000 1.073 389 L CA 0.242 55.088 54.840 0.011 0.000 0.883 389 L CB 1.183 43.222 42.059 -0.033 0.000 1.501 389 L HN 0.665 nan 8.230 nan 0.000 0.488 390 C N 0.160 119.464 119.300 0.007 0.000 3.090 390 C HA 0.247 4.707 4.460 0.000 0.000 0.347 390 C C 1.279 176.271 174.990 0.003 0.000 1.147 390 C CA -0.158 58.862 59.018 0.004 0.000 1.305 390 C CB 1.588 29.322 27.740 -0.009 0.000 1.692 390 C HN 0.747 nan 8.230 nan 0.000 0.506 391 E N 2.087 122.292 120.200 0.008 0.000 2.209 391 E HA -0.209 4.141 4.350 0.000 0.000 0.196 391 E C 0.530 177.127 176.600 -0.005 0.000 0.993 391 E CA 1.577 57.979 56.400 0.004 0.000 0.819 391 E CB -0.146 29.558 29.700 0.008 0.000 0.745 391 E HN 0.689 nan 8.360 nan 0.000 0.477 392 N N 0.782 119.478 118.700 -0.006 0.000 2.270 392 N HA 0.160 4.900 4.740 0.000 0.000 0.198 392 N C -0.538 174.967 175.510 -0.009 0.000 1.117 392 N CA 0.532 53.578 53.050 -0.008 0.000 0.845 392 N CB 1.116 39.598 38.487 -0.008 0.000 0.980 392 N HN 0.191 nan 8.380 nan 0.000 0.486 393 A N 0.551 123.365 122.820 -0.010 0.000 2.271 393 A HA 0.362 4.682 4.320 0.000 0.000 0.317 393 A C 0.712 178.291 177.584 -0.008 0.000 1.245 393 A CA -0.513 51.520 52.037 -0.006 0.000 0.857 393 A CB 1.028 20.026 19.000 -0.003 0.000 1.175 393 A HN 0.073 nan 8.150 nan 0.000 0.512 394 E N 1.532 121.730 120.200 -0.004 0.000 2.476 394 E HA 0.041 4.391 4.350 0.000 0.000 0.199 394 E C -0.134 176.472 176.600 0.009 0.000 1.021 394 E CA 0.303 56.700 56.400 -0.006 0.000 0.907 394 E CB 0.443 30.135 29.700 -0.012 0.000 0.974 394 E HN 0.650 nan 8.360 nan 0.000 0.489 395 R N 1.134 121.652 120.500 0.031 0.000 2.748 395 R HA 0.313 4.654 4.340 0.000 0.000 0.283 395 R C -0.733 175.648 176.300 0.135 0.000 1.507 395 R CA -0.144 55.998 56.100 0.070 0.000 1.666 395 R CB 1.312 31.642 30.300 0.050 0.000 1.237 395 R HN -0.130 nan 8.270 nan 0.000 0.633 396 S N 0.647 116.417 115.700 0.117 0.000 2.651 396 S HA 0.807 5.277 4.470 0.000 0.000 0.291 396 S C -0.307 174.328 174.600 0.058 0.000 1.141 396 S CA -0.732 57.510 58.200 0.071 0.000 1.027 396 S CB 1.945 65.132 63.200 -0.023 0.000 1.043 396 S HN 0.535 nan 8.310 nan 0.000 0.530 397 A N 0.519 123.216 122.820 -0.205 0.000 2.475 397 A HA 0.746 5.066 4.320 0.000 0.000 0.301 397 A C -1.005 176.200 177.584 -0.632 0.000 1.059 397 A CA -0.556 51.113 52.037 -0.614 0.000 0.710 397 A CB 0.946 19.356 19.000 -0.983 0.000 1.288 397 A HN 0.823 nan 8.150 nan 0.000 0.408 398 c N 1.581 119.661 118.600 -0.867 0.000 2.712 398 c HA 0.858 5.428 4.570 0.000 0.000 0.308 398 c C -0.118 173.587 174.090 -0.642 0.000 1.201 398 c CA -0.385 55.456 56.329 -0.813 0.000 1.554 398 c CB 0.680 42.492 42.510 -1.162 0.000 2.117 398 c HN 0.866 nan 8.230 nan 0.000 0.480 399 I N -0.809 119.555 120.570 -0.344 0.000 3.354 399 I HA 0.716 4.886 4.170 0.000 0.000 0.316 399 I C -1.926 174.116 176.117 -0.126 0.000 1.182 399 I CA -0.984 60.263 61.300 -0.088 0.000 0.942 399 I CB 1.839 39.795 38.000 -0.074 0.000 1.299 399 I HN 0.513 nan 8.210 nan 0.000 0.473 400 Y N 0.969 121.371 120.300 0.170 0.000 2.376 400 Y HA 0.665 5.215 4.550 0.000 0.000 0.340 400 Y C 0.991 176.965 175.900 0.123 0.000 0.965 400 Y CA 0.540 58.733 58.100 0.156 0.000 1.078 400 Y CB 1.652 40.215 38.460 0.171 0.000 1.193 400 Y HN 1.090 nan 8.280 nan 0.000 0.452 401 G N 1.818 110.756 108.800 0.229 0.000 2.596 401 G HA2 -0.043 3.917 3.960 0.000 0.000 0.295 401 G HA3 -0.043 3.917 3.960 0.000 0.000 0.295 401 G C 1.029 175.946 174.900 0.028 0.000 1.240 401 G CA 0.410 45.584 45.100 0.123 0.000 0.985 401 G HN 1.955 nan 8.290 nan 0.000 0.555 402 G N -2.703 106.101 108.800 0.006 0.000 2.168 402 G HA2 0.078 4.038 3.960 0.000 0.000 0.257 402 G HA3 0.078 4.038 3.960 0.000 0.000 0.257 402 G C 0.384 175.227 174.900 -0.095 0.000 0.997 402 G CA 1.157 46.237 45.100 -0.033 0.000 0.708 402 G HN 1.798 nan 8.290 nan 0.000 0.520 403 V N 1.324 121.121 119.914 -0.195 0.000 2.427 403 V HA 0.804 4.924 4.120 0.000 0.000 0.286 403 V C 0.536 176.389 176.094 -0.401 0.000 1.034 403 V CA 0.349 62.423 62.300 -0.377 0.000 0.893 403 V CB 1.767 33.185 31.823 -0.674 0.000 0.982 403 V HN 0.791 nan 8.190 nan 0.000 0.452 404 T N 1.101 115.517 114.554 -0.229 0.000 2.916 404 T HA 0.441 4.792 4.350 0.000 0.000 0.298 404 T C -0.532 174.224 174.700 0.094 0.000 1.031 404 T CA -0.990 61.094 62.100 -0.026 0.000 0.993 404 T CB 1.278 70.164 68.868 0.031 0.000 1.045 404 T HN 0.420 nan 8.240 nan 0.000 0.454 405 N N 1.984 120.832 118.700 0.247 0.000 2.356 405 N HA -0.038 4.703 4.740 0.000 0.000 0.252 405 N C 1.020 176.640 175.510 0.184 0.000 1.241 405 N CA 0.097 53.296 53.050 0.248 0.000 0.861 405 N CB 0.517 39.137 38.487 0.221 0.000 1.075 405 N HN 0.754 nan 8.380 nan 0.000 0.461 406 H N 1.839 120.970 119.070 0.101 0.000 2.355 406 H HA -0.052 4.504 4.556 0.000 0.000 0.303 406 H C -0.150 175.225 175.328 0.078 0.000 1.061 406 H CA 0.427 56.522 56.048 0.079 0.000 1.368 406 H CB 0.392 30.192 29.762 0.063 0.000 1.412 406 H HN 0.711 nan 8.280 nan 0.000 0.523 407 E N 0.569 120.837 120.200 0.115 0.000 2.905 407 E HA -0.061 4.290 4.350 0.000 0.000 0.240 407 E C 0.852 177.440 176.600 -0.020 0.000 0.990 407 E CA 0.884 57.309 56.400 0.042 0.000 0.954 407 E CB -0.448 29.303 29.700 0.084 0.000 0.908 407 E HN 0.671 nan 8.360 nan 0.000 0.532 408 G N 4.335 113.100 108.800 -0.058 0.000 2.175 408 G HA2 -0.387 3.574 3.960 0.000 0.000 0.265 408 G HA3 -0.387 3.574 3.960 0.000 0.000 0.265 408 G C 0.822 175.702 174.900 -0.033 0.000 0.979 408 G CA 0.553 45.635 45.100 -0.030 0.000 0.663 408 G HN 0.659 nan 8.290 nan 0.000 0.533 409 N N -0.323 118.331 118.700 -0.076 0.000 2.353 409 N HA 0.086 4.826 4.740 0.000 0.000 0.185 409 N C 0.683 176.187 175.510 -0.010 0.000 1.098 409 N CA 0.294 53.324 53.050 -0.035 0.000 0.872 409 N CB -0.055 38.419 38.487 -0.021 0.000 0.970 409 N HN 0.711 nan 8.380 nan 0.000 0.467 410 H N -0.072 118.926 119.070 -0.120 0.000 2.610 410 H HA 0.380 4.937 4.556 0.000 0.000 0.336 410 H C -0.548 174.758 175.328 -0.036 0.000 1.087 410 H CA -0.122 55.882 56.048 -0.073 0.000 1.405 410 H CB 0.457 30.167 29.762 -0.087 0.000 1.460 410 H HN -0.006 nan 8.280 nan 0.000 0.538 411 L N 4.892 125.748 121.223 -0.611 0.000 2.325 411 L HA 0.176 4.517 4.340 0.000 0.000 0.278 411 L C 1.336 177.892 176.870 -0.525 0.000 1.023 411 L CA -0.735 53.870 54.840 -0.390 0.000 0.811 411 L CB 1.674 43.590 42.059 -0.237 0.000 1.249 411 L HN 0.742 nan 8.230 nan 0.000 0.431 412 E N 1.599 121.690 120.200 -0.182 0.000 2.070 412 E HA -0.127 4.223 4.350 0.000 0.000 0.197 412 E C 0.092 176.666 176.600 -0.044 0.000 1.004 412 E CA 1.543 57.917 56.400 -0.042 0.000 0.805 412 E CB 0.107 29.808 29.700 0.001 0.000 0.744 412 E HN 0.265 nan 8.360 nan 0.000 0.451 413 I N 0.161 120.690 120.570 -0.068 0.000 2.608 413 I HA 0.244 4.414 4.170 0.000 0.000 0.295 413 I C -2.471 173.609 176.117 -0.061 0.000 1.049 413 I CA -3.121 58.156 61.300 -0.039 0.000 1.063 413 I CB 1.728 39.719 38.000 -0.016 0.000 1.248 413 I HN -0.256 nan 8.210 nan 0.000 0.424 414 P HA 0.054 nan 4.420 nan 0.000 0.264 414 P C -1.211 176.066 177.300 -0.038 0.000 1.183 414 P CA -0.186 62.892 63.100 -0.037 0.000 0.763 414 P CB 0.270 31.967 31.700 -0.004 0.000 0.807 415 K N 3.681 124.054 120.400 -0.045 0.000 2.285 415 K HA 0.179 4.499 4.320 0.000 0.000 0.286 415 K C -0.380 176.199 176.600 -0.035 0.000 1.072 415 K CA -0.042 56.220 56.287 -0.041 0.000 0.913 415 K CB 0.182 32.655 32.500 -0.045 0.000 1.067 415 K HN 0.206 nan 8.250 nan 0.000 0.479 416 K N 4.423 124.802 120.400 -0.036 0.000 2.205 416 K HA 0.378 4.698 4.320 0.000 0.000 0.279 416 K C -0.353 176.209 176.600 -0.062 0.000 1.027 416 K CA -0.342 55.919 56.287 -0.043 0.000 0.932 416 K CB 0.903 33.379 32.500 -0.040 0.000 1.032 416 K HN 0.543 nan 8.250 nan 0.000 0.466 417 I N 2.460 122.978 120.570 -0.086 0.000 2.498 417 I HA 0.175 4.345 4.170 0.000 0.000 0.290 417 I C -0.447 175.559 176.117 -0.185 0.000 1.032 417 I CA -1.207 60.026 61.300 -0.112 0.000 1.073 417 I CB 2.121 40.068 38.000 -0.089 0.000 1.251 417 I HN 0.236 nan 8.210 nan 0.000 0.426 418 V N 6.755 126.549 119.914 -0.199 0.000 2.686 418 V HA 0.216 4.336 4.120 0.000 0.000 0.295 418 V C -0.023 175.832 176.094 -0.399 0.000 1.055 418 V CA -0.317 61.817 62.300 -0.276 0.000 1.050 418 V CB 1.583 33.283 31.823 -0.204 0.000 0.984 418 V HN 0.391 nan 8.190 nan 0.000 0.482 419 V N 5.442 124.979 119.914 -0.628 0.000 2.376 419 V HA 0.341 4.461 4.120 0.000 0.000 0.287 419 V C 0.003 175.738 176.094 -0.597 0.000 1.015 419 V CA -1.013 60.833 62.300 -0.757 0.000 0.834 419 V CB 1.399 32.399 31.823 -1.371 0.000 1.001 419 V HN 0.801 nan 8.190 nan 0.000 0.428 420 K N 3.632 123.781 120.400 -0.418 0.000 2.312 420 K HA 0.542 4.862 4.320 0.000 0.000 0.287 420 K C -0.758 175.631 176.600 -0.352 0.000 1.062 420 K CA -0.317 55.774 56.287 -0.327 0.000 0.934 420 K CB 1.610 33.931 32.500 -0.297 0.000 1.027 420 K HN 0.460 nan 8.250 nan 0.000 0.478 421 V N 2.941 122.712 119.914 -0.237 0.000 2.357 421 V HA 0.161 4.281 4.120 0.000 0.000 0.284 421 V C -0.280 175.656 176.094 -0.264 0.000 1.018 421 V CA -0.704 61.452 62.300 -0.240 0.000 0.841 421 V CB 1.486 33.289 31.823 -0.032 0.000 0.991 421 V HN 0.709 nan 8.190 nan 0.000 0.437 422 S N 6.015 121.468 115.700 -0.411 0.000 2.508 422 S HA 0.697 5.167 4.470 0.000 0.000 0.284 422 S C -0.341 174.162 174.600 -0.163 0.000 1.192 422 S CA -0.403 57.642 58.200 -0.258 0.000 1.070 422 S CB 1.180 64.241 63.200 -0.231 0.000 1.004 422 S HN 0.551 nan 8.310 nan 0.000 0.493 423 I N 2.349 122.878 120.570 -0.069 0.000 2.439 423 I HA 0.245 4.415 4.170 0.000 0.000 0.285 423 I C -0.716 175.419 176.117 0.029 0.000 1.021 423 I CA -0.418 60.872 61.300 -0.016 0.000 1.091 423 I CB 1.483 39.498 38.000 0.025 0.000 1.242 423 I HN 0.571 nan 8.210 nan 0.000 0.439 424 D N 5.573 126.005 120.400 0.053 0.000 2.689 424 D HA -0.197 4.443 4.640 0.000 0.000 0.237 424 D C 1.101 177.426 176.300 0.042 0.000 1.148 424 D CA 1.543 55.577 54.000 0.056 0.000 0.656 424 D CB -0.849 39.987 40.800 0.059 0.000 1.050 424 D HN 1.153 nan 8.370 nan 0.000 0.426 425 G N -0.878 107.953 108.800 0.051 0.000 2.184 425 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 425 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 425 G C 0.366 175.283 174.900 0.028 0.000 0.975 425 G CA 0.397 45.525 45.100 0.046 0.000 0.642 425 G HN 0.551 nan 8.290 nan 0.000 0.536 426 I N 0.569 121.147 120.570 0.014 0.000 2.406 426 I HA 0.320 4.490 4.170 0.000 0.000 0.290 426 I C 0.279 176.378 176.117 -0.029 0.000 0.999 426 I CA -0.610 60.688 61.300 -0.003 0.000 1.124 426 I CB 1.980 39.981 38.000 0.003 0.000 1.289 426 I HN 0.020 nan 8.210 nan 0.000 0.441 427 Q N 5.139 124.913 119.800 -0.044 0.000 2.771 427 Q HA 0.195 4.535 4.340 0.000 0.000 0.239 427 Q C 0.101 176.068 176.000 -0.056 0.000 1.231 427 Q CA -0.153 55.603 55.803 -0.078 0.000 1.056 427 Q CB 0.791 29.464 28.738 -0.108 0.000 1.284 427 Q HN 0.836 nan 8.270 nan 0.000 0.558 428 S N 2.154 117.832 115.700 -0.036 0.000 2.582 428 S HA 0.247 4.717 4.470 0.000 0.000 0.234 428 S C 0.000 174.596 174.600 -0.006 0.000 0.961 428 S CA -0.502 57.687 58.200 -0.019 0.000 0.953 428 S CB 0.179 63.376 63.200 -0.006 0.000 0.800 428 S HN 0.424 nan 8.310 nan 0.000 0.471 429 L N 0.669 121.885 121.223 -0.011 0.000 2.408 429 L HA 0.814 5.154 4.340 0.000 0.000 0.268 429 L C -1.146 175.730 176.870 0.010 0.000 0.986 429 L CA -0.137 54.720 54.840 0.028 0.000 0.820 429 L CB 2.230 44.330 42.059 0.068 0.000 1.303 429 L HN 0.075 nan 8.230 nan 0.000 0.411 430 S N 3.586 119.305 115.700 0.031 0.000 2.549 430 S HA 0.904 5.374 4.470 0.000 0.000 0.280 430 S C -1.331 173.296 174.600 0.044 0.000 1.109 430 S CA -0.367 57.809 58.200 -0.040 0.000 0.905 430 S CB 1.506 64.657 63.200 -0.082 0.000 1.081 430 S HN 0.627 nan 8.310 nan 0.000 0.477 431 F N -0.431 119.375 119.950 -0.241 0.000 2.711 431 F HA 0.747 5.275 4.527 0.001 0.000 0.313 431 F C -1.538 174.075 175.800 -0.311 0.000 1.141 431 F CA -0.995 56.796 58.000 -0.349 0.000 0.941 431 F CB 0.886 39.430 39.000 -0.759 0.000 1.349 431 F HN 0.317 nan 8.300 nan 0.000 0.464 432 D N 1.939 122.252 120.400 -0.145 0.000 2.350 432 D HA 0.672 5.312 4.640 0.000 0.000 0.238 432 D C -0.546 175.714 176.300 -0.067 0.000 0.989 432 D CA -0.136 53.747 54.000 -0.195 0.000 0.921 432 D CB 2.840 43.584 40.800 -0.093 0.000 1.297 432 D HN 0.811 nan 8.370 nan 0.000 0.490 433 I N -2.498 118.016 120.570 -0.094 0.000 3.002 433 I HA 0.679 4.850 4.170 0.000 0.000 0.310 433 I C -0.831 175.283 176.117 -0.005 0.000 1.087 433 I CA -1.003 60.305 61.300 0.013 0.000 1.017 433 I CB 2.633 40.654 38.000 0.035 0.000 1.226 433 I HN 0.321 nan 8.210 nan 0.000 0.443 434 E N 1.197 121.413 120.200 0.026 0.000 2.393 434 E HA 0.680 5.030 4.350 0.000 0.000 0.273 434 E C -1.389 175.216 176.600 0.007 0.000 0.918 434 E CA -0.785 55.620 56.400 0.008 0.000 0.773 434 E CB 2.504 32.215 29.700 0.017 0.000 1.275 434 E HN 0.695 nan 8.360 nan 0.000 0.451 435 T N 0.190 114.735 114.554 -0.016 0.000 2.903 435 T HA 0.331 4.681 4.350 0.000 0.000 0.299 435 T C -0.591 174.088 174.700 -0.036 0.000 1.093 435 T CA -0.719 61.362 62.100 -0.030 0.000 1.002 435 T CB 1.262 70.093 68.868 -0.060 0.000 1.127 435 T HN 0.502 nan 8.240 nan 0.000 0.488 436 N N 1.950 120.636 118.700 -0.025 0.000 2.230 436 N HA 0.194 4.934 4.740 0.000 0.000 0.202 436 N C -0.386 175.072 175.510 -0.085 0.000 1.119 436 N CA 0.131 53.140 53.050 -0.068 0.000 0.851 436 N CB 0.495 39.007 38.487 0.041 0.000 0.990 436 N HN 0.466 nan 8.380 nan 0.000 0.497 437 K N 0.563 120.935 120.400 -0.046 0.000 2.182 437 K HA 0.321 4.641 4.320 0.000 0.000 0.262 437 K C 0.738 177.315 176.600 -0.039 0.000 0.957 437 K CA -0.474 55.795 56.287 -0.030 0.000 0.842 437 K CB 2.117 34.612 32.500 -0.009 0.000 1.099 437 K HN -0.143 nan 8.250 nan 0.000 0.438 438 K N 1.211 121.593 120.400 -0.031 0.000 2.116 438 K HA 0.100 4.420 4.320 0.000 0.000 0.203 438 K C 0.446 177.042 176.600 -0.007 0.000 1.052 438 K CA 0.900 57.173 56.287 -0.023 0.000 0.952 438 K CB 0.220 32.710 32.500 -0.017 0.000 0.729 438 K HN 0.375 nan 8.250 nan 0.000 0.446 439 M N 2.238 121.841 119.600 0.005 0.000 2.043 439 M HA 0.229 4.710 4.480 0.000 0.000 0.322 439 M C -0.805 175.502 176.300 0.012 0.000 0.962 439 M CA -0.645 54.666 55.300 0.018 0.000 0.927 439 M CB 1.367 33.989 32.600 0.037 0.000 1.466 439 M HN -0.229 nan 8.290 nan 0.000 0.412 440 V N 1.110 121.022 119.914 -0.003 0.000 2.713 440 V HA 0.695 4.815 4.120 0.000 0.000 0.307 440 V C 0.767 176.846 176.094 -0.025 0.000 1.052 440 V CA -0.942 61.342 62.300 -0.027 0.000 0.967 440 V CB 1.250 33.041 31.823 -0.053 0.000 1.019 440 V HN 0.868 nan 8.190 nan 0.000 0.459 441 T N 0.271 114.802 114.554 -0.040 0.000 2.899 441 T HA 0.497 4.847 4.350 0.000 0.000 0.295 441 T C 1.278 175.944 174.700 -0.058 0.000 1.033 441 T CA 0.095 62.180 62.100 -0.025 0.000 1.084 441 T CB 1.415 70.273 68.868 -0.016 0.000 0.979 441 T HN 1.121 nan 8.240 nan 0.000 0.532 442 A N 0.814 123.599 122.820 -0.059 0.000 1.933 442 A HA -0.118 4.202 4.320 0.000 0.000 0.218 442 A C 2.414 180.017 177.584 0.031 0.000 1.175 442 A CA 1.784 53.653 52.037 -0.281 0.000 0.628 442 A CB -1.102 17.711 19.000 -0.312 0.000 0.814 442 A HN 1.002 nan 8.150 nan 0.000 0.444 443 Q N -0.398 119.453 119.800 0.086 0.000 2.077 443 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 443 Q C 2.113 178.088 176.000 -0.042 0.000 0.989 443 Q CA 2.249 57.934 55.803 -0.197 0.000 0.853 443 Q CB -0.208 28.230 28.738 -0.500 0.000 0.907 443 Q HN 0.824 nan 8.270 nan 0.000 0.418 444 E N -0.221 119.932 120.200 -0.078 0.000 2.077 444 E HA -0.194 4.156 4.350 0.000 0.000 0.193 444 E C 2.067 178.619 176.600 -0.079 0.000 0.989 444 E CA 1.123 57.357 56.400 -0.276 0.000 0.800 444 E CB -0.098 29.220 29.700 -0.636 0.000 0.746 444 E HN 0.452 nan 8.360 nan 0.000 0.452 445 L N 0.679 121.930 121.223 0.047 0.000 2.093 445 L HA -0.134 4.206 4.340 0.000 0.000 0.208 445 L C 2.450 179.527 176.870 0.344 0.000 1.085 445 L CA 1.231 56.182 54.840 0.185 0.000 0.755 445 L CB -0.462 41.763 42.059 0.276 0.000 0.904 445 L HN 0.203 nan 8.230 nan 0.000 0.435 446 D N -0.297 120.408 120.400 0.508 0.000 2.117 446 D HA -0.270 4.370 4.640 0.000 0.000 0.198 446 D C 2.102 178.662 176.300 0.432 0.000 0.982 446 D CA 1.211 55.581 54.000 0.617 0.000 0.828 446 D CB -0.085 41.282 40.800 0.946 0.000 0.967 446 D HN 0.323 nan 8.370 nan 0.000 0.464 447 Y N 1.288 121.830 120.300 0.404 0.000 2.145 447 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 447 Y C 2.082 178.194 175.900 0.353 0.000 1.145 447 Y CA 1.923 60.303 58.100 0.467 0.000 1.148 447 Y CB -0.146 38.563 38.460 0.416 0.000 0.981 447 Y HN -0.138 nan 8.280 nan 0.000 0.507 448 K N -0.418 120.160 120.400 0.298 0.000 2.044 448 K HA -0.200 4.120 4.320 0.000 0.000 0.210 448 K C 1.993 178.688 176.600 0.159 0.000 1.049 448 K CA 2.047 58.468 56.287 0.223 0.000 0.927 448 K CB -0.585 32.051 32.500 0.227 0.000 0.713 448 K HN 0.239 nan 8.250 nan 0.000 0.443 449 V N 1.405 121.436 119.914 0.196 0.000 2.307 449 V HA -0.231 3.889 4.120 0.000 0.000 0.245 449 V C 2.242 178.405 176.094 0.115 0.000 1.045 449 V CA 1.669 64.137 62.300 0.280 0.000 1.024 449 V CB -0.466 31.485 31.823 0.214 0.000 0.651 449 V HN 0.296 nan 8.190 nan 0.000 0.449 450 R N 0.143 120.585 120.500 -0.097 0.000 2.090 450 R HA -0.149 4.191 4.340 0.000 0.000 0.228 450 R C 2.354 178.535 176.300 -0.198 0.000 1.110 450 R CA 1.259 57.169 56.100 -0.316 0.000 0.973 450 R CB -0.354 29.574 30.300 -0.619 0.000 0.869 450 R HN 0.328 nan 8.270 nan 0.000 0.440 451 K N 0.930 121.181 120.400 -0.249 0.000 2.063 451 K HA -0.217 4.103 4.320 0.000 0.000 0.208 451 K C 1.856 178.396 176.600 -0.099 0.000 1.048 451 K CA 1.525 57.686 56.287 -0.210 0.000 0.928 451 K CB -0.616 31.660 32.500 -0.372 0.000 0.713 451 K HN 0.191 nan 8.250 nan 0.000 0.442 452 Y N 1.026 121.217 120.300 -0.181 0.000 2.114 452 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 452 Y C 1.981 177.677 175.900 -0.342 0.000 1.143 452 Y CA 2.744 60.680 58.100 -0.272 0.000 1.135 452 Y CB -0.663 37.524 38.460 -0.455 0.000 0.980 452 Y HN 0.284 nan 8.280 nan 0.000 0.499 453 T N -1.638 112.788 114.554 -0.212 0.000 3.055 453 T HA -0.069 4.281 4.350 0.000 0.000 0.265 453 T C 1.608 176.158 174.700 -0.250 0.000 1.111 453 T CA 1.024 62.948 62.100 -0.293 0.000 1.118 453 T CB -0.454 68.311 68.868 -0.171 0.000 0.909 453 T HN 0.211 nan 8.240 nan 0.000 0.501 454 I N 2.510 122.969 120.570 -0.185 0.000 2.394 454 I HA -0.027 4.143 4.170 0.000 0.000 0.251 454 I C 1.762 177.847 176.117 -0.052 0.000 1.136 454 I CA 0.750 62.020 61.300 -0.049 0.000 1.425 454 I CB -0.449 37.614 38.000 0.105 0.000 1.079 454 I HN 0.179 nan 8.210 nan 0.000 0.425 455 D N -0.648 119.660 120.400 -0.154 0.000 2.366 455 D HA 0.044 4.684 4.640 0.000 0.000 0.205 455 D C 1.602 177.754 176.300 -0.247 0.000 1.022 455 D CA 0.425 54.337 54.000 -0.147 0.000 0.868 455 D CB 0.046 40.767 40.800 -0.132 0.000 0.953 455 D HN 0.344 nan 8.370 nan 0.000 0.514 456 N N -0.004 118.443 118.700 -0.422 0.000 2.407 456 N HA 0.028 4.768 4.740 0.000 0.000 0.182 456 N C 0.967 176.316 175.510 -0.267 0.000 1.079 456 N CA 0.380 53.148 53.050 -0.471 0.000 0.882 456 N CB 0.873 38.730 38.487 -1.050 0.000 1.106 456 N HN -0.043 nan 8.380 nan 0.000 0.461 457 K N 0.850 121.132 120.400 -0.197 0.000 2.533 457 K HA 0.198 4.518 4.320 0.000 0.000 0.202 457 K C -0.365 176.280 176.600 0.075 0.000 1.096 457 K CA -0.072 56.198 56.287 -0.029 0.000 1.056 457 K CB 1.102 33.604 32.500 0.004 0.000 0.890 457 K HN -0.028 nan 8.250 nan 0.000 0.552 458 Q N 0.601 120.404 119.800 0.005 0.000 2.468 458 Q HA -0.197 4.143 4.340 0.000 0.000 0.289 458 Q C 0.921 176.993 176.000 0.120 0.000 1.299 458 Q CA 0.388 56.215 55.803 0.040 0.000 0.838 458 Q CB -1.797 26.939 28.738 -0.004 0.000 1.195 458 Q HN 0.245 nan 8.270 nan 0.000 0.456 459 L N -0.669 120.586 121.223 0.053 0.000 2.013 459 L HA -0.124 4.216 4.340 0.000 0.000 0.212 459 L C 0.160 176.947 176.870 -0.138 0.000 1.073 459 L CA 2.043 56.825 54.840 -0.097 0.000 0.753 459 L CB 0.055 41.753 42.059 -0.602 0.000 0.890 459 L HN 0.318 nan 8.230 nan 0.000 0.432 460 Y N -1.036 119.370 120.300 0.177 0.000 2.485 460 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 460 Y C 0.452 176.428 175.900 0.128 0.000 0.998 460 Y CA -0.878 57.354 58.100 0.220 0.000 1.059 460 Y CB 1.408 40.044 38.460 0.295 0.000 1.234 460 Y HN 0.062 nan 8.280 nan 0.000 0.461 461 T N -2.272 112.314 114.554 0.053 0.000 2.864 461 T HA 0.316 4.666 4.350 0.000 0.000 0.289 461 T C -0.511 173.674 174.700 -0.859 0.000 1.082 461 T CA -1.134 60.686 62.100 -0.466 0.000 1.009 461 T CB 1.467 70.183 68.868 -0.255 0.000 1.234 461 T HN 0.415 nan 8.240 nan 0.000 0.526 462 N N 0.633 118.671 118.700 -1.102 0.000 3.103 462 N HA 0.479 5.219 4.740 0.000 0.000 0.305 462 N C 0.412 175.762 175.510 -0.267 0.000 1.232 462 N CA 1.057 53.688 53.050 -0.697 0.000 1.190 462 N CB -0.986 37.221 38.487 -0.467 0.000 1.461 462 N HN 1.136 nan 8.380 nan 0.000 0.538 463 G N 1.363 110.064 108.800 -0.165 0.000 2.491 463 G HA2 0.061 4.021 3.960 0.000 0.000 0.183 463 G HA3 0.061 4.021 3.960 0.000 0.000 0.183 463 G C -3.098 171.790 174.900 -0.020 0.000 1.221 463 G CA -0.746 44.316 45.100 -0.063 0.000 0.996 463 G HN 0.325 nan 8.290 nan 0.000 0.474 464 P HA 0.525 nan 4.420 nan 0.000 0.276 464 P C -0.517 176.788 177.300 0.007 0.000 1.261 464 P CA -0.317 62.777 63.100 -0.009 0.000 0.800 464 P CB 1.542 33.220 31.700 -0.036 0.000 1.066 465 S N -0.502 115.207 115.700 0.014 0.000 2.549 465 S HA 0.242 4.712 4.470 0.000 0.000 0.297 465 S C 1.037 175.582 174.600 -0.092 0.000 1.115 465 S CA -0.739 57.497 58.200 0.060 0.000 1.059 465 S CB 0.462 63.817 63.200 0.259 0.000 1.046 465 S HN 0.459 nan 8.310 nan 0.000 0.506 466 K N 2.052 122.302 120.400 -0.251 0.000 2.366 466 K HA 0.017 4.337 4.320 0.000 0.000 0.198 466 K C -0.570 175.743 176.600 -0.478 0.000 1.044 466 K CA 0.646 56.695 56.287 -0.398 0.000 0.973 466 K CB -0.235 31.947 32.500 -0.530 0.000 0.767 466 K HN 0.537 nan 8.250 nan 0.000 0.475 467 Y N 1.642 121.997 120.300 0.092 0.000 2.310 467 Y HA 0.141 4.691 4.550 0.000 0.000 0.326 467 Y C 1.361 177.302 175.900 0.069 0.000 1.151 467 Y CA -1.036 57.148 58.100 0.140 0.000 1.195 467 Y CB 1.649 40.271 38.460 0.271 0.000 1.210 467 Y HN 0.030 nan 8.280 nan 0.000 0.483 468 E N 1.155 121.476 120.200 0.202 0.000 2.075 468 E HA 0.002 4.352 4.350 0.000 0.000 0.190 468 E C 0.218 176.901 176.600 0.140 0.000 0.969 468 E CA 1.089 57.523 56.400 0.057 0.000 0.815 468 E CB 0.225 29.963 29.700 0.063 0.000 0.776 468 E HN 0.691 nan 8.360 nan 0.000 0.457 469 T N -2.771 111.983 114.554 0.333 0.000 2.901 469 T HA 0.806 5.157 4.350 0.000 0.000 0.293 469 T C -0.057 174.925 174.700 0.470 0.000 1.084 469 T CA -0.487 61.883 62.100 0.451 0.000 1.008 469 T CB 1.903 70.927 68.868 0.259 0.000 1.170 469 T HN 0.236 nan 8.240 nan 0.000 0.509 470 G N 0.676 109.700 108.800 0.374 0.000 2.596 470 G HA2 0.585 4.545 3.960 0.000 0.000 0.296 470 G HA3 0.585 4.545 3.960 0.000 0.000 0.296 470 G C -1.836 172.920 174.900 -0.240 0.000 1.513 470 G CA -0.722 44.398 45.100 0.033 0.000 0.851 470 G HN 1.468 nan 8.290 nan 0.000 0.548 471 Y N -0.343 119.488 120.300 -0.783 0.000 2.656 471 Y HA 0.810 5.361 4.550 0.000 0.000 0.334 471 Y C -1.575 173.769 175.900 -0.927 0.000 1.179 471 Y CA -1.685 55.890 58.100 -0.876 0.000 1.050 471 Y CB 1.617 39.909 38.460 -0.280 0.000 1.308 471 Y HN 0.715 nan 8.280 nan 0.000 0.456 472 I N 2.976 123.245 120.570 -0.501 0.000 2.433 472 I HA 0.492 4.663 4.170 0.000 0.000 0.292 472 I C -1.308 174.717 176.117 -0.153 0.000 1.001 472 I CA -0.943 60.141 61.300 -0.359 0.000 1.119 472 I CB 1.415 39.391 38.000 -0.039 0.000 1.289 472 I HN 0.815 nan 8.210 nan 0.000 0.438 473 K N 7.245 127.468 120.400 -0.296 0.000 2.307 473 K HA 0.434 4.755 4.320 0.000 0.000 0.263 473 K C -1.733 174.550 176.600 -0.529 0.000 0.973 473 K CA -0.502 55.677 56.287 -0.180 0.000 0.846 473 K CB 1.020 33.558 32.500 0.062 0.000 1.100 473 K HN 0.419 nan 8.250 nan 0.000 0.438 474 F N 4.612 124.281 119.950 -0.468 0.000 2.404 474 F HA 0.408 4.935 4.527 0.000 0.000 0.339 474 F C 0.432 175.966 175.800 -0.445 0.000 1.105 474 F CA -0.689 56.976 58.000 -0.559 0.000 1.087 474 F CB 1.157 39.562 39.000 -0.991 0.000 1.143 474 F HN 0.274 nan 8.300 nan 0.000 0.491 475 I N 4.810 125.314 120.570 -0.108 0.000 2.555 475 I HA 0.270 4.440 4.170 0.000 0.000 0.275 475 I C -2.612 173.502 176.117 -0.005 0.000 1.082 475 I CA -1.914 59.350 61.300 -0.059 0.000 1.167 475 I CB 0.703 38.665 38.000 -0.063 0.000 1.312 475 I HN 0.259 nan 8.210 nan 0.000 0.493 476 P HA 0.117 nan 4.420 nan 0.000 0.273 476 P C 0.705 178.029 177.300 0.040 0.000 1.250 476 P CA -0.384 62.752 63.100 0.061 0.000 0.793 476 P CB 1.349 33.118 31.700 0.116 0.000 1.011 477 K N 1.475 121.895 120.400 0.033 0.000 1.975 477 K HA -0.158 4.162 4.320 0.000 0.000 0.210 477 K C 1.461 178.076 176.600 0.025 0.000 1.041 477 K CA 2.156 58.456 56.287 0.021 0.000 0.942 477 K CB -0.642 31.867 32.500 0.016 0.000 0.729 477 K HN 0.445 nan 8.250 nan 0.000 0.439 478 N N 0.665 119.383 118.700 0.030 0.000 2.039 478 N HA -0.116 4.624 4.740 0.000 0.000 0.193 478 N C 0.613 176.146 175.510 0.038 0.000 1.044 478 N CA 1.275 54.342 53.050 0.030 0.000 0.847 478 N CB -0.132 38.373 38.487 0.029 0.000 1.030 478 N HN 0.060 nan 8.380 nan 0.000 0.422 479 K N 0.073 120.506 120.400 0.054 0.000 2.450 479 K HA 0.180 4.500 4.320 0.000 0.000 0.248 479 K C -0.422 176.235 176.600 0.094 0.000 1.056 479 K CA -0.873 55.454 56.287 0.067 0.000 0.974 479 K CB 0.821 33.360 32.500 0.064 0.000 1.334 479 K HN 0.096 nan 8.250 nan 0.000 0.516 480 E N 1.934 122.197 120.200 0.105 0.000 3.056 480 E HA -0.111 4.239 4.350 0.000 0.000 0.264 480 E C -0.304 176.429 176.600 0.222 0.000 0.899 480 E CA 0.228 56.711 56.400 0.138 0.000 0.966 480 E CB 0.378 30.151 29.700 0.123 0.000 0.913 480 E HN 0.511 nan 8.360 nan 0.000 0.522 481 S N 3.577 119.380 115.700 0.171 0.000 2.624 481 S HA 0.555 5.025 4.470 0.000 0.000 0.263 481 S C -0.257 174.526 174.600 0.305 0.000 1.287 481 S CA -0.591 57.698 58.200 0.148 0.000 0.990 481 S CB 0.592 63.839 63.200 0.078 0.000 0.950 481 S HN 0.455 nan 8.310 nan 0.000 0.561 482 F N -2.376 117.644 119.950 0.116 0.000 2.719 482 F HA 0.794 5.321 4.527 0.000 0.000 0.309 482 F C -1.486 174.361 175.800 0.077 0.000 1.138 482 F CA -1.449 56.574 58.000 0.038 0.000 0.943 482 F CB 0.772 39.727 39.000 -0.074 0.000 1.304 482 F HN 0.856 nan 8.300 nan 0.000 0.445 483 W N 0.743 122.110 121.300 0.111 0.000 3.031 483 W HA 0.810 5.470 4.660 0.000 0.000 0.337 483 W C -2.728 173.854 176.519 0.105 0.000 1.187 483 W CA -1.649 55.687 57.345 -0.015 0.000 1.166 483 W CB 0.985 30.474 29.460 0.047 0.000 1.437 483 W HN 0.504 nan 8.180 nan 0.000 0.551 484 F N 1.535 121.745 119.950 0.432 0.000 2.532 484 F HA 0.253 4.780 4.527 0.000 0.000 0.321 484 F C 0.261 176.313 175.800 0.419 0.000 1.089 484 F CA -1.505 56.652 58.000 0.261 0.000 0.926 484 F CB 1.154 40.334 39.000 0.301 0.000 1.168 484 F HN 0.129 nan 8.300 nan 0.000 0.459 485 D N 1.541 122.265 120.400 0.540 0.000 2.264 485 D HA 0.146 4.786 4.640 0.000 0.000 0.250 485 D C 0.647 177.255 176.300 0.513 0.000 1.113 485 D CA -0.083 54.192 54.000 0.457 0.000 0.871 485 D CB 0.663 41.639 40.800 0.293 0.000 1.167 485 D HN 0.219 nan 8.370 nan 0.000 0.447 486 F N 2.400 122.450 119.950 0.167 0.000 2.407 486 F HA 0.114 4.641 4.527 0.000 0.000 0.299 486 F C 0.629 176.286 175.800 -0.239 0.000 1.097 486 F CA 0.133 58.072 58.000 -0.102 0.000 1.422 486 F CB -0.376 38.307 39.000 -0.529 0.000 1.067 486 F HN 0.209 nan 8.300 nan 0.000 0.539 487 F N 0.858 121.093 119.950 0.476 0.000 2.492 487 F HA 0.465 4.993 4.527 0.000 0.000 0.327 487 F C -1.947 174.040 175.800 0.313 0.000 1.079 487 F CA -3.096 55.071 58.000 0.278 0.000 0.967 487 F CB 0.958 40.129 39.000 0.285 0.000 1.169 487 F HN -0.334 nan 8.300 nan 0.000 0.472 488 P HA 0.245 nan 4.420 nan 0.000 0.310 488 P C -0.912 176.384 177.300 -0.008 0.000 1.309 488 P CA -0.474 62.679 63.100 0.089 0.000 0.769 488 P CB 1.228 32.451 31.700 -0.795 0.000 1.327 489 E N -0.094 120.039 120.200 -0.110 0.000 2.392 489 E HA 0.067 4.417 4.350 0.000 0.000 0.256 489 E C -1.573 175.035 176.600 0.013 0.000 1.145 489 E CA -1.358 54.895 56.400 -0.245 0.000 0.929 489 E CB -0.423 29.211 29.700 -0.111 0.000 0.998 489 E HN 0.308 nan 8.360 nan 0.000 0.442 490 P HA -0.218 nan 4.420 nan 0.000 0.218 490 P C -0.628 176.799 177.300 0.212 0.000 1.165 490 P CA 1.648 64.807 63.100 0.098 0.000 0.922 490 P CB 0.214 31.944 31.700 0.050 0.000 0.794 491 E N -1.028 119.287 120.200 0.192 0.000 2.155 491 E HA 0.464 4.814 4.350 0.000 0.000 0.264 491 E C -0.575 176.166 176.600 0.234 0.000 0.886 491 E CA -0.668 55.835 56.400 0.171 0.000 0.752 491 E CB 1.041 30.788 29.700 0.079 0.000 1.133 491 E HN 0.102 nan 8.360 nan 0.000 0.414 492 F N -0.731 119.258 119.950 0.065 0.000 2.754 492 F HA 0.722 5.249 4.527 0.000 0.000 0.320 492 F C -0.810 175.048 175.800 0.096 0.000 1.156 492 F CA -1.031 57.018 58.000 0.081 0.000 0.950 492 F CB 1.124 40.190 39.000 0.109 0.000 1.388 492 F HN 0.192 nan 8.300 nan 0.000 0.485 493 T N -2.100 112.493 114.554 0.064 0.000 2.907 493 T HA 0.363 4.713 4.350 0.000 0.000 0.292 493 T C 0.083 174.942 174.700 0.266 0.000 1.043 493 T CA -0.650 61.435 62.100 -0.025 0.000 1.003 493 T CB 2.069 70.944 68.868 0.011 0.000 1.084 493 T HN 0.803 nan 8.240 nan 0.000 0.483 494 Q N 0.749 120.664 119.800 0.192 0.000 2.050 494 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 494 Q C 2.407 178.413 176.000 0.010 0.000 0.980 494 Q CA 1.695 57.650 55.803 0.254 0.000 0.840 494 Q CB -0.347 28.521 28.738 0.217 0.000 0.898 494 Q HN 0.796 nan 8.270 nan 0.000 0.424 495 S N 0.417 115.946 115.700 -0.286 0.000 2.370 495 S HA -0.191 4.279 4.470 0.000 0.000 0.226 495 S C 1.929 176.449 174.600 -0.133 0.000 1.033 495 S CA 1.161 59.012 58.200 -0.582 0.000 1.011 495 S CB -0.008 62.855 63.200 -0.561 0.000 0.852 495 S HN 0.149 nan 8.310 nan 0.000 0.457 496 K N -0.027 120.360 120.400 -0.022 0.000 1.985 496 K HA -0.116 4.205 4.320 0.000 0.000 0.210 496 K C 2.010 178.589 176.600 -0.036 0.000 1.047 496 K CA 1.762 58.047 56.287 -0.002 0.000 0.932 496 K CB -0.928 31.629 32.500 0.095 0.000 0.716 496 K HN 0.596 nan 8.250 nan 0.000 0.439 497 Y N 1.673 121.983 120.300 0.017 0.000 2.193 497 Y HA -0.180 4.370 4.550 0.001 0.000 0.285 497 Y C 1.914 177.703 175.900 -0.186 0.000 1.166 497 Y CA 1.488 59.570 58.100 -0.030 0.000 1.181 497 Y CB -0.296 38.209 38.460 0.076 0.000 0.976 497 Y HN 0.024 nan 8.280 nan 0.000 0.520 498 L N 0.006 121.109 121.223 -0.199 0.000 2.549 498 L HA -0.205 4.135 4.340 0.000 0.000 0.229 498 L C 2.095 178.547 176.870 -0.698 0.000 1.158 498 L CA 0.591 55.266 54.840 -0.276 0.000 0.842 498 L CB -0.466 41.725 42.059 0.221 0.000 0.952 498 L HN 0.382 nan 8.230 nan 0.000 0.452 499 M N -0.051 119.016 119.600 -0.887 0.000 2.446 499 M HA -0.174 4.306 4.480 0.000 0.000 0.263 499 M C 2.187 178.072 176.300 -0.691 0.000 1.066 499 M CA 1.459 56.177 55.300 -0.970 0.000 1.087 499 M CB -0.492 31.693 32.600 -0.690 0.000 1.406 499 M HN 0.382 nan 8.290 nan 0.000 0.459 500 I N -2.806 117.260 120.570 -0.839 0.000 2.657 500 I HA -0.246 3.924 4.170 0.000 0.000 0.261 500 I C 1.298 176.907 176.117 -0.848 0.000 1.212 500 I CA 1.462 62.206 61.300 -0.928 0.000 1.453 500 I CB -0.711 36.461 38.000 -1.381 0.000 1.092 500 I HN 0.147 nan 8.210 nan 0.000 0.452 501 Y N 1.130 121.206 120.300 -0.374 0.000 2.500 501 Y HA 0.193 4.743 4.550 0.000 0.000 0.270 501 Y C 2.380 178.256 175.900 -0.039 0.000 1.134 501 Y CA -0.285 57.726 58.100 -0.148 0.000 1.293 501 Y CB -0.587 37.872 38.460 -0.001 0.000 1.063 501 Y HN 0.130 nan 8.280 nan 0.000 0.534 502 K N 0.989 121.385 120.400 -0.005 0.000 2.160 502 K HA -0.218 4.102 4.320 0.000 0.000 0.206 502 K C 1.078 177.732 176.600 0.089 0.000 1.047 502 K CA 1.921 58.267 56.287 0.099 0.000 0.930 502 K CB -0.135 32.364 32.500 -0.002 0.000 0.720 502 K HN 0.447 nan 8.250 nan 0.000 0.450 503 D N -0.640 119.774 120.400 0.022 0.000 2.378 503 D HA -0.152 4.488 4.640 0.000 0.000 0.227 503 D C 0.248 176.584 176.300 0.060 0.000 1.012 503 D CA 0.481 54.494 54.000 0.021 0.000 0.905 503 D CB -0.443 40.330 40.800 -0.045 0.000 0.895 503 D HN 0.187 nan 8.370 nan 0.000 0.532 504 N N -0.338 118.420 118.700 0.096 0.000 2.714 504 N HA -0.257 4.483 4.740 0.000 0.000 0.250 504 N C -0.970 174.588 175.510 0.079 0.000 1.117 504 N CA 0.898 54.008 53.050 0.100 0.000 0.719 504 N CB -1.227 37.334 38.487 0.124 0.000 1.081 504 N HN 0.420 nan 8.380 nan 0.000 0.557 505 E N 0.078 120.307 120.200 0.049 0.000 2.585 505 E HA 0.062 4.412 4.350 0.000 0.000 0.252 505 E C -0.581 176.042 176.600 0.040 0.000 0.981 505 E CA 0.872 57.269 56.400 -0.006 0.000 0.943 505 E CB 0.268 29.896 29.700 -0.121 0.000 0.923 505 E HN 0.242 nan 8.360 nan 0.000 0.486 506 T N 4.997 119.578 114.554 0.045 0.000 2.863 506 T HA 0.653 5.003 4.350 0.000 0.000 0.285 506 T C -0.949 173.785 174.700 0.057 0.000 1.009 506 T CA -0.800 61.330 62.100 0.050 0.000 0.989 506 T CB 0.600 69.509 68.868 0.068 0.000 1.004 506 T HN 0.389 nan 8.240 nan 0.000 0.455 507 L N -0.522 120.727 121.223 0.044 0.000 2.341 507 L HA 0.752 5.092 4.340 0.000 0.000 0.254 507 L C -0.643 176.247 176.870 0.033 0.000 1.040 507 L CA -1.083 53.788 54.840 0.052 0.000 0.837 507 L CB 0.772 42.873 42.059 0.070 0.000 1.425 507 L HN 0.368 nan 8.230 nan 0.000 0.414 508 D N 1.171 121.591 120.400 0.034 0.000 2.339 508 D HA 0.078 4.719 4.640 0.000 0.000 0.256 508 D C 0.450 176.758 176.300 0.014 0.000 1.214 508 D CA 0.030 54.042 54.000 0.020 0.000 0.877 508 D CB 0.924 41.735 40.800 0.020 0.000 1.111 508 D HN 0.783 nan 8.370 nan 0.000 0.478 509 N N 3.855 122.557 118.700 0.003 0.000 2.463 509 N HA -0.147 4.594 4.740 0.000 0.000 0.181 509 N C 1.223 176.726 175.510 -0.012 0.000 1.078 509 N CA 0.173 53.221 53.050 -0.003 0.000 0.902 509 N CB 0.150 38.629 38.487 -0.014 0.000 0.970 509 N HN 0.209 nan 8.380 nan 0.000 0.451 510 K N 1.517 121.910 120.400 -0.012 0.000 2.148 510 K HA -0.026 4.294 4.320 0.000 0.000 0.204 510 K C 1.787 178.378 176.600 -0.016 0.000 1.050 510 K CA 1.758 58.035 56.287 -0.017 0.000 0.942 510 K CB -0.418 32.073 32.500 -0.015 0.000 0.724 510 K HN 0.376 nan 8.250 nan 0.000 0.446 511 T N -3.305 111.245 114.554 -0.007 0.000 2.985 511 T HA 0.274 4.624 4.350 0.000 0.000 0.254 511 T C 0.376 175.074 174.700 -0.004 0.000 1.021 511 T CA -0.495 61.601 62.100 -0.007 0.000 0.957 511 T CB 0.080 68.949 68.868 0.000 0.000 1.047 511 T HN -0.072 nan 8.240 nan 0.000 0.511 512 S N 2.217 117.921 115.700 0.005 0.000 2.545 512 S HA 0.406 4.876 4.470 0.000 0.000 0.275 512 S C -0.293 174.301 174.600 -0.010 0.000 1.299 512 S CA -0.618 57.591 58.200 0.015 0.000 1.048 512 S CB 1.105 64.337 63.200 0.053 0.000 0.938 512 S HN 0.521 nan 8.310 nan 0.000 0.496 513 Q N 1.520 121.300 119.800 -0.033 0.000 2.266 513 Q HA 0.607 4.947 4.340 0.000 0.000 0.261 513 Q C -0.896 175.017 176.000 -0.145 0.000 0.985 513 Q CA -0.386 55.364 55.803 -0.088 0.000 0.873 513 Q CB 1.696 30.380 28.738 -0.089 0.000 1.306 513 Q HN 0.570 nan 8.270 nan 0.000 0.447 514 I N 1.580 122.014 120.570 -0.227 0.000 2.436 514 I HA 0.334 4.504 4.170 0.000 0.000 0.289 514 I C -0.533 175.346 176.117 -0.397 0.000 1.010 514 I CA -0.474 60.603 61.300 -0.372 0.000 1.098 514 I CB 1.837 39.590 38.000 -0.412 0.000 1.266 514 I HN 0.519 nan 8.210 nan 0.000 0.434 515 E N 4.769 124.714 120.200 -0.426 0.000 2.256 515 E HA 0.734 5.085 4.350 0.000 0.000 0.267 515 E C -1.406 174.846 176.600 -0.580 0.000 0.892 515 E CA -0.849 55.261 56.400 -0.483 0.000 0.775 515 E CB 3.352 32.821 29.700 -0.384 0.000 1.207 515 E HN 0.195 nan 8.360 nan 0.000 0.420 516 V N 2.373 121.845 119.914 -0.737 0.000 2.789 516 V HA 0.419 4.539 4.120 0.000 0.000 0.311 516 V C -1.594 173.943 176.094 -0.929 0.000 1.073 516 V CA -0.798 61.100 62.300 -0.671 0.000 0.921 516 V CB 1.311 32.936 31.823 -0.331 0.000 1.009 516 V HN 0.590 nan 8.190 nan 0.000 0.426 517 Y N 4.562 124.395 120.300 -0.778 0.000 2.346 517 Y HA 0.744 5.294 4.550 0.000 0.000 0.332 517 Y C -0.291 175.324 175.900 -0.473 0.000 0.985 517 Y CA -0.615 57.109 58.100 -0.626 0.000 1.112 517 Y CB 1.721 39.716 38.460 -0.775 0.000 1.170 517 Y HN 0.392 nan 8.280 nan 0.000 0.447 518 L N 2.778 123.903 121.223 -0.163 0.000 2.341 518 L HA 0.890 5.230 4.340 0.000 0.000 0.267 518 L C -0.304 176.597 176.870 0.052 0.000 1.009 518 L CA -1.017 53.757 54.840 -0.110 0.000 0.819 518 L CB 2.617 44.426 42.059 -0.416 0.000 1.323 518 L HN 0.649 nan 8.230 nan 0.000 0.425 519 T N -2.623 112.040 114.554 0.182 0.000 2.893 519 T HA 0.572 4.922 4.350 0.000 0.000 0.293 519 T C -0.325 174.549 174.700 0.289 0.000 1.027 519 T CA -0.670 61.542 62.100 0.187 0.000 0.988 519 T CB 1.764 70.714 68.868 0.136 0.000 1.043 519 T HN 0.461 nan 8.240 nan 0.000 0.461 520 T N 2.605 117.294 114.554 0.225 0.000 2.918 520 T HA 0.830 5.180 4.350 0.000 0.000 0.283 520 T C -0.396 174.348 174.700 0.073 0.000 1.001 520 T CA -0.595 61.605 62.100 0.167 0.000 1.041 520 T CB 0.866 69.798 68.868 0.106 0.000 1.028 520 T HN 0.894 nan 8.240 nan 0.000 0.511 521 K N 0.000 120.404 120.400 0.007 0.000 2.780 521 K HA 0.000 4.320 4.320 0.000 0.000 0.191 521 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 521 K CB 0.000 32.505 32.500 0.008 0.000 1.064 521 K HN 0.000 nan 8.250 nan 0.000 0.543