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 3eub_1_K DATA FIRST_RESID 226 DATA SEQUENCE QLRFEGERVT WIQASTLKEL LDLKAQHPEA KLVVGNTEIG IEMKFKNQLF DATA SEQUENCE PMIICPAWIP ELNAVEHGPE GISFGAACAL SSVEKTLLEA VAKLPTQKTE DATA SEQUENCE VFRGVLEQLR WFAGKQVKSV ASLGGNIITA SPISDLNPVF MASGTKLTIV DATA SEQUENCE SRGTRRTVPM DHTFFPSYRK TLLGPEEILL SIEIPYSRED EFFSAFKQAS DATA SEQUENCE RREDDIAKVT CGMRVLFQPG SMQVKELALC YGGMADRTIS ALKTTQKQLS DATA SEQUENCE KFWNEKLLQD VCAGLAEELS LSPDAPGGMI EFRRTLTLSF FFKFYLTVLK DATA SEQUENCE KL 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 226 Q HA 0.000 nan 4.340 nan 0.000 0.214 226 Q C 0.000 176.013 176.000 0.022 0.000 1.003 226 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 226 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 227 L N 2.746 123.931 121.223 -0.064 0.000 2.330 227 L HA 0.766 5.106 4.340 -0.000 0.000 0.271 227 L C -0.334 176.290 176.870 -0.410 0.000 1.013 227 L CA -0.998 53.694 54.840 -0.246 0.000 0.816 227 L CB 2.084 43.975 42.059 -0.281 0.000 1.287 227 L HN 0.614 nan 8.230 nan 0.000 0.435 228 R N 1.588 121.748 120.500 -0.567 0.000 2.538 228 R HA 0.591 4.931 4.340 -0.000 0.000 0.292 228 R C -1.998 173.960 176.300 -0.571 0.000 1.008 228 R CA -0.417 55.422 56.100 -0.436 0.000 0.896 228 R CB 1.511 31.703 30.300 -0.180 0.000 1.187 228 R HN 0.446 nan 8.270 nan 0.000 0.440 229 F N 2.317 122.322 119.950 0.092 0.000 2.532 229 F HA 0.420 4.946 4.527 -0.000 0.000 0.321 229 F C -0.065 175.765 175.800 0.050 0.000 1.089 229 F CA -0.851 57.168 58.000 0.032 0.000 0.926 229 F CB 2.213 41.178 39.000 -0.057 0.000 1.168 229 F HN 0.342 nan 8.300 nan 0.000 0.459 230 E N 1.164 121.486 120.200 0.203 0.000 2.248 230 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 230 E C -0.360 176.294 176.600 0.091 0.000 0.877 230 E CA -1.018 55.456 56.400 0.123 0.000 0.759 230 E CB 2.548 32.294 29.700 0.076 0.000 1.182 230 E HN 0.754 nan 8.360 nan 0.000 0.418 231 G N 1.439 110.281 108.800 0.070 0.000 3.257 231 G HA2 0.132 4.091 3.960 -0.000 0.000 0.205 231 G HA3 0.132 4.091 3.960 -0.000 0.000 0.205 231 G C 0.279 175.197 174.900 0.029 0.000 1.234 231 G CA -0.398 44.724 45.100 0.038 0.000 0.918 231 G HN 0.517 nan 8.290 nan 0.000 0.602 232 E N -0.415 119.795 120.200 0.016 0.000 2.047 232 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 232 E C 2.354 178.964 176.600 0.016 0.000 0.987 232 E CA 0.950 57.356 56.400 0.011 0.000 0.799 232 E CB 0.091 29.791 29.700 0.001 0.000 0.752 232 E HN 0.313 nan 8.360 nan 0.000 0.449 233 R N -0.681 119.831 120.500 0.021 0.000 2.435 233 R HA 0.213 4.553 4.340 -0.000 0.000 0.221 233 R C -0.171 176.153 176.300 0.041 0.000 0.885 233 R CA -0.046 56.067 56.100 0.021 0.000 1.018 233 R CB 1.373 31.677 30.300 0.007 0.000 1.259 233 R HN -0.105 nan 8.270 nan 0.000 0.597 234 V N 1.620 121.571 119.914 0.063 0.000 2.547 234 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 234 V C -0.086 176.080 176.094 0.119 0.000 1.040 234 V CA -0.504 61.857 62.300 0.101 0.000 0.913 234 V CB 2.002 33.911 31.823 0.144 0.000 0.992 234 V HN 0.052 nan 8.190 nan 0.000 0.449 235 T N 4.450 119.074 114.554 0.115 0.000 2.794 235 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 235 T C -1.047 173.772 174.700 0.197 0.000 0.987 235 T CA -0.256 61.920 62.100 0.126 0.000 0.993 235 T CB 1.034 69.925 68.868 0.038 0.000 0.939 235 T HN 0.704 nan 8.240 nan 0.000 0.449 236 W N 5.160 126.478 121.300 0.030 0.000 2.600 236 W HA 0.647 5.307 4.660 0.000 0.000 0.325 236 W C -2.237 174.253 176.519 -0.047 0.000 1.034 236 W CA -1.583 55.780 57.345 0.030 0.000 1.226 236 W CB 0.604 30.141 29.460 0.129 0.000 1.379 236 W HN 0.507 nan 8.180 nan 0.000 0.466 237 I N 5.151 125.653 120.570 -0.113 0.000 2.382 237 I HA 0.054 4.223 4.170 -0.000 0.000 0.286 237 I C -0.139 175.818 176.117 -0.266 0.000 1.002 237 I CA -0.614 60.604 61.300 -0.136 0.000 1.135 237 I CB 2.021 39.931 38.000 -0.150 0.000 1.288 237 I HN 0.286 nan 8.210 nan 0.000 0.448 238 Q N 5.860 125.572 119.800 -0.147 0.000 2.406 238 Q HA 0.540 4.880 4.340 -0.000 0.000 0.242 238 Q C -0.469 175.370 176.000 -0.268 0.000 1.036 238 Q CA -0.359 55.286 55.803 -0.263 0.000 0.904 238 Q CB 1.158 29.723 28.738 -0.289 0.000 1.244 238 Q HN 0.705 nan 8.270 nan 0.000 0.478 239 A N 2.788 125.474 122.820 -0.224 0.000 2.409 239 A HA 0.363 4.683 4.320 -0.000 0.000 0.262 239 A C 0.774 178.385 177.584 0.045 0.000 1.113 239 A CA 0.129 52.116 52.037 -0.083 0.000 0.790 239 A CB 0.399 19.350 19.000 -0.082 0.000 1.046 239 A HN 0.922 nan 8.150 nan 0.000 0.496 240 S N 1.186 116.978 115.700 0.152 0.000 2.535 240 S HA 0.188 4.658 4.470 -0.000 0.000 0.214 240 S C 0.537 175.235 174.600 0.163 0.000 0.980 240 S CA 0.533 58.905 58.200 0.286 0.000 0.907 240 S CB 0.023 63.426 63.200 0.338 0.000 0.790 240 S HN 0.666 nan 8.310 nan 0.000 0.510 241 T N 2.011 116.619 114.554 0.090 0.000 2.909 241 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 241 T C 0.376 175.095 174.700 0.032 0.000 1.073 241 T CA -0.681 61.453 62.100 0.057 0.000 0.999 241 T CB 1.852 70.744 68.868 0.041 0.000 1.098 241 T HN -0.003 nan 8.240 nan 0.000 0.477 242 L N 2.032 123.269 121.223 0.023 0.000 2.261 242 L HA -0.097 4.242 4.340 -0.000 0.000 0.216 242 L C 2.088 178.958 176.870 -0.000 0.000 1.114 242 L CA 1.815 56.659 54.840 0.007 0.000 0.777 242 L CB -0.537 41.524 42.059 0.002 0.000 0.910 242 L HN 0.467 nan 8.230 nan 0.000 0.440 243 K N -0.364 120.038 120.400 0.004 0.000 2.031 243 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 243 K C 1.932 178.531 176.600 -0.001 0.000 1.049 243 K CA 1.479 57.766 56.287 -0.000 0.000 0.939 243 K CB -0.706 31.795 32.500 0.002 0.000 0.717 243 K HN 0.406 nan 8.250 nan 0.000 0.438 244 E N 1.135 121.338 120.200 0.004 0.000 2.070 244 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 244 E C 2.026 178.619 176.600 -0.012 0.000 1.004 244 E CA 1.150 57.550 56.400 0.000 0.000 0.805 244 E CB -0.264 29.440 29.700 0.007 0.000 0.744 244 E HN 0.081 nan 8.360 nan 0.000 0.451 245 L N 1.022 122.234 121.223 -0.019 0.000 1.970 245 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 245 L C 2.115 178.968 176.870 -0.028 0.000 1.071 245 L CA 1.681 56.500 54.840 -0.035 0.000 0.751 245 L CB -0.433 41.603 42.059 -0.039 0.000 0.889 245 L HN 0.148 nan 8.230 nan 0.000 0.432 246 L N -0.668 120.542 121.223 -0.021 0.000 2.127 246 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 246 L C 2.258 179.118 176.870 -0.016 0.000 1.089 246 L CA 1.419 56.248 54.840 -0.020 0.000 0.757 246 L CB -0.871 41.178 42.059 -0.017 0.000 0.899 246 L HN 0.407 nan 8.230 nan 0.000 0.434 247 D N -0.001 120.393 120.400 -0.011 0.000 2.120 247 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 247 D C 2.428 178.729 176.300 0.002 0.000 0.972 247 D CA 0.970 54.964 54.000 -0.009 0.000 0.837 247 D CB 0.054 40.851 40.800 -0.005 0.000 0.989 247 D HN 0.264 nan 8.370 nan 0.000 0.469 248 L N 0.684 121.917 121.223 0.017 0.000 2.083 248 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 248 L C 2.414 179.325 176.870 0.068 0.000 1.083 248 L CA 0.945 55.825 54.840 0.067 0.000 0.752 248 L CB -0.253 41.822 42.059 0.028 0.000 0.899 248 L HN -0.089 nan 8.230 nan 0.000 0.433 249 K N 0.387 120.794 120.400 0.013 0.000 2.057 249 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 249 K C 2.072 178.669 176.600 -0.006 0.000 1.049 249 K CA 1.593 57.881 56.287 0.001 0.000 0.931 249 K CB -0.480 32.007 32.500 -0.023 0.000 0.714 249 K HN 0.259 nan 8.250 nan 0.000 0.440 250 A N 0.440 123.247 122.820 -0.022 0.000 1.858 250 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 250 A C 2.090 179.624 177.584 -0.083 0.000 1.190 250 A CA 1.804 53.815 52.037 -0.042 0.000 0.617 250 A CB -0.635 18.341 19.000 -0.040 0.000 0.827 250 A HN 0.479 nan 8.150 nan 0.000 0.443 251 Q N -1.193 118.538 119.800 -0.114 0.000 2.226 251 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 251 Q C -0.189 175.462 176.000 -0.581 0.000 0.975 251 Q CA 1.101 56.717 55.803 -0.311 0.000 0.866 251 Q CB 0.018 28.582 28.738 -0.290 0.000 0.915 251 Q HN 0.779 nan 8.270 nan 0.000 0.440 252 H N -1.981 117.075 119.070 -0.023 0.000 2.562 252 H HA 0.156 4.712 4.556 -0.000 0.000 0.230 252 H C -2.151 173.161 175.328 -0.026 0.000 1.415 252 H CA -1.628 54.408 56.048 -0.021 0.000 1.454 252 H CB 1.219 30.967 29.762 -0.024 0.000 1.716 252 H HN 0.078 nan 8.280 nan 0.000 0.538 253 P HA -0.179 nan 4.420 nan 0.000 0.220 253 P C 1.811 179.124 177.300 0.021 0.000 1.148 253 P CA 1.052 64.161 63.100 0.016 0.000 0.803 253 P CB 0.459 32.158 31.700 -0.003 0.000 0.782 254 E N 0.941 121.168 120.200 0.045 0.000 2.118 254 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 254 E C 0.852 177.468 176.600 0.026 0.000 0.992 254 E CA 0.764 57.192 56.400 0.046 0.000 0.804 254 E CB -1.556 28.187 29.700 0.072 0.000 0.741 254 E HN 0.085 nan 8.360 nan 0.000 0.458 255 A N 2.314 125.147 122.820 0.022 0.000 2.600 255 A HA -0.072 4.248 4.320 -0.000 0.000 0.244 255 A C 0.295 177.818 177.584 -0.101 0.000 1.016 255 A CA 0.314 52.331 52.037 -0.034 0.000 0.778 255 A CB 0.012 18.985 19.000 -0.043 0.000 0.920 255 A HN 0.036 nan 8.150 nan 0.000 0.513 256 K N 2.419 122.725 120.400 -0.157 0.000 2.234 256 K HA 0.366 4.686 4.320 -0.000 0.000 0.282 256 K C -0.043 176.396 176.600 -0.269 0.000 1.039 256 K CA -0.060 56.056 56.287 -0.287 0.000 0.928 256 K CB 0.764 32.956 32.500 -0.514 0.000 1.039 256 K HN 0.667 nan 8.250 nan 0.000 0.470 257 L N 2.867 123.943 121.223 -0.246 0.000 2.395 257 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 257 L C -0.130 176.594 176.870 -0.243 0.000 1.133 257 L CA -0.747 53.952 54.840 -0.236 0.000 0.812 257 L CB 1.161 43.120 42.059 -0.167 0.000 1.125 257 L HN 0.156 nan 8.230 nan 0.000 0.452 258 V N 3.648 123.400 119.914 -0.270 0.000 2.668 258 V HA 0.280 4.400 4.120 -0.000 0.000 0.304 258 V C 0.254 176.268 176.094 -0.132 0.000 1.071 258 V CA -0.364 61.823 62.300 -0.189 0.000 0.894 258 V CB 2.123 33.817 31.823 -0.215 0.000 1.008 258 V HN 0.625 nan 8.190 nan 0.000 0.425 259 V N 3.404 123.296 119.914 -0.037 0.000 3.669 259 V HA 0.290 4.410 4.120 -0.000 0.000 0.203 259 V C 2.079 178.214 176.094 0.068 0.000 1.149 259 V CA 1.190 63.496 62.300 0.009 0.000 1.346 259 V CB -0.241 31.586 31.823 0.006 0.000 1.510 259 V HN 0.843 nan 8.190 nan 0.000 0.506 260 G N -0.340 108.499 108.800 0.067 0.000 2.650 260 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 260 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 260 G C 0.821 175.781 174.900 0.100 0.000 1.136 260 G CA 0.865 46.016 45.100 0.085 0.000 0.789 260 G HN 0.645 nan 8.290 nan 0.000 0.536 261 N N -0.433 118.328 118.700 0.101 0.000 2.815 261 N HA -0.234 4.506 4.740 -0.000 0.000 0.247 261 N C 1.451 177.027 175.510 0.110 0.000 1.030 261 N CA 1.923 55.043 53.050 0.118 0.000 0.881 261 N CB -1.641 36.940 38.487 0.156 0.000 1.134 261 N HN 0.425 nan 8.380 nan 0.000 0.582 262 T N -4.100 110.512 114.554 0.097 0.000 3.148 262 T HA 0.141 4.491 4.350 -0.000 0.000 0.253 262 T C 1.212 175.968 174.700 0.093 0.000 1.134 262 T CA 1.256 63.415 62.100 0.098 0.000 1.051 262 T CB 0.337 69.263 68.868 0.097 0.000 0.959 262 T HN 0.394 nan 8.240 nan 0.000 0.525 263 E N 0.525 120.780 120.200 0.090 0.000 2.419 263 E HA 0.228 4.577 4.350 -0.000 0.000 0.197 263 E C 1.800 178.468 176.600 0.112 0.000 0.920 263 E CA -0.162 56.290 56.400 0.086 0.000 1.085 263 E CB -0.450 29.287 29.700 0.061 0.000 1.084 263 E HN 0.210 nan 8.360 nan 0.000 0.490 264 I N 1.916 122.544 120.570 0.097 0.000 2.151 264 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 264 I C 2.347 178.588 176.117 0.206 0.000 1.080 264 I CA 1.917 63.302 61.300 0.142 0.000 1.339 264 I CB -1.762 36.283 38.000 0.074 0.000 1.039 264 I HN 0.371 nan 8.210 nan 0.000 0.409 265 G N 1.397 110.301 108.800 0.173 0.000 2.469 265 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 265 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 265 G C 1.586 176.618 174.900 0.219 0.000 1.150 265 G CA 0.670 45.874 45.100 0.175 0.000 0.763 265 G HN 0.239 nan 8.290 nan 0.000 0.561 266 I N 1.318 122.037 120.570 0.249 0.000 2.179 266 I HA -0.092 4.078 4.170 -0.000 0.000 0.242 266 I C 2.616 178.947 176.117 0.356 0.000 1.088 266 I CA 0.882 62.402 61.300 0.366 0.000 1.357 266 I CB -1.437 36.678 38.000 0.192 0.000 1.051 266 I HN 0.362 nan 8.210 nan 0.000 0.409 267 E N 0.223 120.575 120.200 0.253 0.000 2.077 267 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 267 E C 2.292 178.993 176.600 0.169 0.000 0.989 267 E CA 1.239 57.779 56.400 0.233 0.000 0.800 267 E CB -0.191 29.687 29.700 0.298 0.000 0.746 267 E HN 0.432 nan 8.360 nan 0.000 0.452 268 M N 0.587 120.284 119.600 0.163 0.000 2.099 268 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 268 M C 2.411 178.703 176.300 -0.013 0.000 1.067 268 M CA 1.399 56.729 55.300 0.050 0.000 1.124 268 M CB -0.041 32.610 32.600 0.085 0.000 1.353 268 M HN -0.094 nan 8.290 nan 0.000 0.410 269 K N 0.262 120.643 120.400 -0.032 0.000 1.991 269 K HA -0.086 4.233 4.320 -0.000 0.000 0.207 269 K C 1.414 177.807 176.600 -0.345 0.000 1.045 269 K CA 1.709 57.835 56.287 -0.268 0.000 0.937 269 K CB -0.064 32.142 32.500 -0.490 0.000 0.720 269 K HN 0.166 nan 8.250 nan 0.000 0.438 270 F N 0.088 120.055 119.950 0.029 0.000 2.530 270 F HA 0.216 4.743 4.527 -0.000 0.000 0.292 270 F C 2.004 177.819 175.800 0.024 0.000 1.109 270 F CA 0.356 58.371 58.000 0.025 0.000 1.450 270 F CB 0.170 39.188 39.000 0.030 0.000 1.114 270 F HN -0.006 nan 8.300 nan 0.000 0.560 271 K N 0.053 120.571 120.400 0.197 0.000 2.353 271 K HA 0.128 4.448 4.320 -0.000 0.000 0.195 271 K C -0.083 176.548 176.600 0.051 0.000 1.031 271 K CA 0.353 56.717 56.287 0.127 0.000 1.079 271 K CB -0.045 32.541 32.500 0.143 0.000 0.857 271 K HN -0.051 nan 8.250 nan 0.000 0.535 272 N N 2.109 120.817 118.700 0.013 0.000 2.780 272 N HA -0.151 4.589 4.740 -0.000 0.000 0.247 272 N C -1.302 174.144 175.510 -0.107 0.000 1.076 272 N CA 0.683 53.705 53.050 -0.046 0.000 0.688 272 N CB -0.904 37.564 38.487 -0.032 0.000 0.957 272 N HN 0.422 nan 8.380 nan 0.000 0.551 273 Q N 0.313 120.009 119.800 -0.173 0.000 2.230 273 Q HA 0.515 4.855 4.340 -0.000 0.000 0.248 273 Q C 0.075 175.755 176.000 -0.534 0.000 0.915 273 Q CA -0.552 54.996 55.803 -0.424 0.000 0.900 273 Q CB 2.059 30.428 28.738 -0.614 0.000 1.229 273 Q HN 0.304 nan 8.270 nan 0.000 0.439 274 L N 2.468 123.343 121.223 -0.581 0.000 2.325 274 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 274 L C -1.591 174.946 176.870 -0.555 0.000 1.004 274 L CA -0.363 54.222 54.840 -0.424 0.000 0.823 274 L CB 0.749 42.692 42.059 -0.192 0.000 1.236 274 L HN 0.456 nan 8.230 nan 0.000 0.415 275 F N 6.663 126.628 119.950 0.025 0.000 2.325 275 F HA 0.437 4.964 4.527 -0.000 0.000 0.369 275 F C -1.434 174.377 175.800 0.019 0.000 1.095 275 F CA -1.504 56.506 58.000 0.017 0.000 1.082 275 F CB 1.022 40.029 39.000 0.012 0.000 1.289 275 F HN 0.465 nan 8.300 nan 0.000 0.462 276 P HA -0.107 nan 4.420 nan 0.000 0.228 276 P C -0.046 177.298 177.300 0.074 0.000 1.151 276 P CA 0.993 64.140 63.100 0.078 0.000 0.770 276 P CB 0.206 31.934 31.700 0.047 0.000 0.786 277 M N -0.460 119.188 119.600 0.079 0.000 2.183 277 M HA 0.413 4.892 4.480 -0.000 0.000 0.277 277 M C -1.869 174.417 176.300 -0.025 0.000 0.995 277 M CA -0.491 54.809 55.300 0.000 0.000 0.969 277 M CB 1.371 33.929 32.600 -0.069 0.000 1.659 277 M HN -0.338 nan 8.290 nan 0.000 0.462 278 I N 5.752 126.280 120.570 -0.070 0.000 2.569 278 I HA 0.565 4.735 4.170 -0.000 0.000 0.296 278 I C -1.046 174.818 176.117 -0.421 0.000 1.028 278 I CA -0.835 60.330 61.300 -0.225 0.000 1.082 278 I CB 2.195 40.078 38.000 -0.195 0.000 1.264 278 I HN 0.711 nan 8.210 nan 0.000 0.429 279 I N 4.999 125.286 120.570 -0.472 0.000 2.465 279 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 279 I C -0.657 175.087 176.117 -0.621 0.000 1.014 279 I CA -0.563 60.437 61.300 -0.501 0.000 1.093 279 I CB 1.990 39.821 38.000 -0.283 0.000 1.267 279 I HN 0.489 nan 8.210 nan 0.000 0.431 280 C N 8.696 127.561 119.300 -0.724 0.000 2.251 280 C HA 0.500 4.960 4.460 -0.000 0.000 0.323 280 C C -1.413 173.382 174.990 -0.326 0.000 1.241 280 C CA -1.460 57.233 59.018 -0.543 0.000 1.601 280 C CB 0.541 27.970 27.740 -0.520 0.000 2.251 280 C HN 0.634 nan 8.230 nan 0.000 0.488 281 P HA 0.132 nan 4.420 nan 0.000 0.262 281 P C 1.042 178.318 177.300 -0.039 0.000 1.304 281 P CA 0.448 63.480 63.100 -0.114 0.000 0.859 281 P CB 0.113 31.762 31.700 -0.086 0.000 1.310 282 A N -0.464 122.324 122.820 -0.054 0.000 2.084 282 A HA -0.152 4.167 4.320 -0.000 0.000 0.221 282 A C 1.695 179.413 177.584 0.224 0.000 1.161 282 A CA 1.131 53.204 52.037 0.060 0.000 0.653 282 A CB -1.504 17.537 19.000 0.069 0.000 0.802 282 A HN 0.193 nan 8.150 nan 0.000 0.457 283 W N -0.229 121.094 121.300 0.039 0.000 2.576 283 W HA 0.255 4.915 4.660 -0.000 0.000 0.270 283 W C 0.587 177.116 176.519 0.018 0.000 1.255 283 W CA -0.826 56.540 57.345 0.035 0.000 1.314 283 W CB -0.815 28.671 29.460 0.043 0.000 1.101 283 W HN 0.097 nan 8.180 nan 0.000 0.595 284 I N 4.493 125.198 120.570 0.226 0.000 2.752 284 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 284 I C -1.526 174.644 176.117 0.088 0.000 1.180 284 I CA -1.022 60.354 61.300 0.126 0.000 1.404 284 I CB -0.044 37.996 38.000 0.068 0.000 1.389 284 I HN -0.428 nan 8.210 nan 0.000 0.549 285 P HA 0.229 nan 4.420 nan 0.000 0.277 285 P C -0.680 176.631 177.300 0.019 0.000 1.240 285 P CA -0.126 62.995 63.100 0.035 0.000 0.798 285 P CB 0.749 32.462 31.700 0.021 0.000 0.979 286 E N -0.533 119.669 120.200 0.003 0.000 8.699 286 E HA -0.200 4.150 4.350 -0.000 0.000 0.471 286 E C 0.490 177.091 176.600 0.003 0.000 1.169 286 E CA 0.266 56.661 56.400 -0.008 0.000 2.050 286 E CB -1.402 28.293 29.700 -0.008 0.000 1.006 286 E HN 0.442 nan 8.360 nan 0.000 0.262 287 L N -1.206 120.015 121.223 -0.004 0.000 5.241 287 L HA -0.403 3.937 4.340 -0.000 0.000 0.408 287 L C 1.148 178.033 176.870 0.026 0.000 0.834 287 L CA 1.990 56.835 54.840 0.008 0.000 1.936 287 L CB -0.714 41.353 42.059 0.013 0.000 1.221 287 L HN 0.703 nan 8.230 nan 0.000 0.617 288 N N -0.707 118.009 118.700 0.028 0.000 2.184 288 N HA 0.311 5.051 4.740 -0.000 0.000 0.206 288 N C 0.382 175.904 175.510 0.020 0.000 1.151 288 N CA 0.766 53.840 53.050 0.039 0.000 0.878 288 N CB 0.672 39.190 38.487 0.052 0.000 1.014 288 N HN 0.368 nan 8.380 nan 0.000 0.512 289 A N 0.907 123.720 122.820 -0.011 0.000 2.327 289 A HA 0.520 4.840 4.320 -0.000 0.000 0.283 289 A C 0.042 177.555 177.584 -0.119 0.000 1.127 289 A CA -0.202 51.805 52.037 -0.051 0.000 0.810 289 A CB 0.833 19.799 19.000 -0.056 0.000 1.066 289 A HN -0.059 nan 8.150 nan 0.000 0.492 290 V N 3.128 122.938 119.914 -0.173 0.000 2.334 290 V HA 0.336 4.456 4.120 -0.000 0.000 0.281 290 V C -0.186 175.673 176.094 -0.390 0.000 1.016 290 V CA -0.227 61.846 62.300 -0.379 0.000 0.832 290 V CB 0.851 32.473 31.823 -0.336 0.000 0.999 290 V HN 1.002 nan 8.190 nan 0.000 0.439 291 E N 3.073 122.990 120.200 -0.471 0.000 2.199 291 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 291 E C -0.894 175.433 176.600 -0.455 0.000 0.899 291 E CA -0.716 55.483 56.400 -0.334 0.000 0.772 291 E CB 1.472 31.055 29.700 -0.196 0.000 1.155 291 E HN 0.655 nan 8.360 nan 0.000 0.408 292 H N 2.474 121.466 119.070 -0.130 0.000 2.741 292 H HA 0.247 4.803 4.556 -0.000 0.000 0.261 292 H C 0.302 175.631 175.328 0.002 0.000 1.365 292 H CA -0.350 55.657 56.048 -0.069 0.000 1.266 292 H CB 0.697 30.445 29.762 -0.024 0.000 1.485 292 H HN 0.634 nan 8.280 nan 0.000 0.529 293 G N 2.370 111.212 108.800 0.071 0.000 2.508 293 G HA2 0.107 4.066 3.960 -0.000 0.000 0.278 293 G HA3 0.107 4.066 3.960 -0.000 0.000 0.278 293 G C -1.107 173.902 174.900 0.182 0.000 1.389 293 G CA -0.952 44.199 45.100 0.084 0.000 1.050 293 G HN 0.294 nan 8.290 nan 0.000 0.522 294 P HA 0.104 nan 4.420 nan 0.000 0.235 294 P C 0.877 178.310 177.300 0.222 0.000 1.177 294 P CA 0.702 63.890 63.100 0.147 0.000 0.785 294 P CB 0.607 32.346 31.700 0.063 0.000 0.885 295 E N -0.078 120.231 120.200 0.182 0.000 2.216 295 E HA 0.252 4.602 4.350 -0.000 0.000 0.192 295 E C 1.373 178.059 176.600 0.145 0.000 0.973 295 E CA 0.807 57.297 56.400 0.149 0.000 0.851 295 E CB 0.318 30.042 29.700 0.040 0.000 0.804 295 E HN 0.284 nan 8.360 nan 0.000 0.477 296 G N 0.328 109.125 108.800 -0.005 0.000 2.325 296 G HA2 0.311 4.271 3.960 -0.000 0.000 0.295 296 G HA3 0.311 4.271 3.960 -0.000 0.000 0.295 296 G C -1.503 173.211 174.900 -0.311 0.000 1.274 296 G CA -0.944 43.875 45.100 -0.469 0.000 0.857 296 G HN -0.017 nan 8.290 nan 0.000 0.499 297 I N 1.548 121.943 120.570 -0.292 0.000 2.312 297 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 297 I C 0.364 176.242 176.117 -0.398 0.000 1.008 297 I CA -0.517 60.555 61.300 -0.379 0.000 1.226 297 I CB 1.635 39.355 38.000 -0.466 0.000 1.371 297 I HN 0.326 nan 8.210 nan 0.000 0.468 298 S N 6.491 121.894 115.700 -0.494 0.000 2.457 298 S HA 0.592 5.061 4.470 -0.000 0.000 0.289 298 S C -0.755 173.477 174.600 -0.613 0.000 1.163 298 S CA -0.383 57.593 58.200 -0.374 0.000 1.078 298 S CB 0.211 63.267 63.200 -0.241 0.000 0.987 298 S HN 0.315 nan 8.310 nan 0.000 0.482 299 F N 2.619 122.465 119.950 -0.173 0.000 2.458 299 F HA 0.498 5.024 4.527 -0.000 0.000 0.336 299 F C 1.227 176.954 175.800 -0.123 0.000 1.114 299 F CA -0.720 57.192 58.000 -0.147 0.000 0.987 299 F CB 1.289 40.207 39.000 -0.137 0.000 1.130 299 F HN 0.684 nan 8.300 nan 0.000 0.458 300 G N 1.072 109.902 108.800 0.051 0.000 2.414 300 G HA2 0.280 4.239 3.960 -0.000 0.000 0.236 300 G HA3 0.280 4.239 3.960 -0.000 0.000 0.236 300 G C 0.850 175.773 174.900 0.040 0.000 1.293 300 G CA 0.031 45.147 45.100 0.025 0.000 0.869 300 G HN 0.980 nan 8.290 nan 0.000 0.556 301 A N 2.039 124.860 122.820 0.002 0.000 2.125 301 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 301 A C 2.494 180.079 177.584 0.002 0.000 1.156 301 A CA 2.113 54.143 52.037 -0.012 0.000 0.671 301 A CB -0.164 18.820 19.000 -0.028 0.000 0.794 301 A HN 1.293 nan 8.150 nan 0.000 0.459 302 A N -1.314 121.516 122.820 0.016 0.000 2.178 302 A HA 0.239 4.559 4.320 -0.000 0.000 0.211 302 A C 0.993 178.599 177.584 0.036 0.000 1.157 302 A CA 0.238 52.289 52.037 0.024 0.000 0.780 302 A CB -0.844 18.174 19.000 0.031 0.000 0.828 302 A HN 0.494 nan 8.150 nan 0.000 0.476 303 C N 1.342 120.668 119.300 0.045 0.000 2.611 303 C HA 0.423 4.883 4.460 -0.000 0.000 0.416 303 C C 1.390 176.382 174.990 0.004 0.000 1.366 303 C CA -0.696 58.351 59.018 0.048 0.000 1.761 303 C CB -1.105 26.700 27.740 0.107 0.000 2.619 303 C HN 0.644 nan 8.230 nan 0.000 0.606 304 A N 3.518 126.342 122.820 0.006 0.000 2.425 304 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 304 A C 1.168 178.708 177.584 -0.073 0.000 1.077 304 A CA -0.376 51.653 52.037 -0.014 0.000 0.781 304 A CB 0.098 19.103 19.000 0.008 0.000 1.020 304 A HN 0.965 nan 8.150 nan 0.000 0.494 305 L N 1.854 123.020 121.223 -0.095 0.000 2.079 305 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 305 L C 2.842 179.612 176.870 -0.167 0.000 1.081 305 L CA 1.961 56.694 54.840 -0.178 0.000 0.752 305 L CB -0.518 41.400 42.059 -0.236 0.000 0.896 305 L HN 0.987 nan 8.230 nan 0.000 0.433 306 S N -1.622 114.019 115.700 -0.099 0.000 2.423 306 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 306 S C 2.042 176.609 174.600 -0.056 0.000 1.014 306 S CA 1.261 59.419 58.200 -0.069 0.000 0.965 306 S CB -0.233 62.950 63.200 -0.028 0.000 0.785 306 S HN 0.329 nan 8.310 nan 0.000 0.495 307 S N 1.536 117.208 115.700 -0.047 0.000 2.357 307 S HA 0.007 4.477 4.470 -0.000 0.000 0.221 307 S C 2.011 176.586 174.600 -0.043 0.000 1.031 307 S CA 1.115 59.312 58.200 -0.005 0.000 0.982 307 S CB -0.644 62.583 63.200 0.044 0.000 0.853 307 S HN 0.425 nan 8.310 nan 0.000 0.458 308 V N 2.000 121.770 119.914 -0.239 0.000 2.252 308 V HA -0.261 3.858 4.120 -0.000 0.000 0.249 308 V C 2.487 178.413 176.094 -0.280 0.000 1.056 308 V CA 2.218 64.178 62.300 -0.566 0.000 1.022 308 V CB -0.674 30.720 31.823 -0.715 0.000 0.641 308 V HN 0.527 nan 8.190 nan 0.000 0.445 309 E N -0.032 120.051 120.200 -0.195 0.000 2.058 309 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 309 E C 2.390 178.951 176.600 -0.066 0.000 0.997 309 E CA 1.661 57.985 56.400 -0.126 0.000 0.801 309 E CB -0.138 29.496 29.700 -0.110 0.000 0.746 309 E HN 0.517 nan 8.360 nan 0.000 0.450 310 K N -0.325 120.054 120.400 -0.036 0.000 2.025 310 K HA -0.116 4.203 4.320 -0.000 0.000 0.207 310 K C 2.128 178.741 176.600 0.021 0.000 1.049 310 K CA 1.747 58.034 56.287 -0.000 0.000 0.933 310 K CB -0.162 32.345 32.500 0.013 0.000 0.714 310 K HN 0.115 nan 8.250 nan 0.000 0.438 311 T N 1.993 116.585 114.554 0.064 0.000 2.720 311 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 311 T C 1.740 176.456 174.700 0.028 0.000 1.037 311 T CA 1.149 63.315 62.100 0.109 0.000 1.144 311 T CB -0.092 68.948 68.868 0.286 0.000 0.864 311 T HN 0.059 nan 8.240 nan 0.000 0.444 312 L N 0.421 121.627 121.223 -0.028 0.000 2.072 312 L HA 0.155 4.494 4.340 -0.000 0.000 0.205 312 L C 2.303 179.128 176.870 -0.075 0.000 1.079 312 L CA 1.230 55.983 54.840 -0.145 0.000 0.752 312 L CB -0.887 41.082 42.059 -0.150 0.000 0.906 312 L HN 0.253 nan 8.230 nan 0.000 0.436 313 L N -0.900 120.305 121.223 -0.030 0.000 2.081 313 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 313 L C 2.455 179.330 176.870 0.008 0.000 1.080 313 L CA 1.374 56.214 54.840 -0.001 0.000 0.754 313 L CB -0.427 41.633 42.059 0.003 0.000 0.893 313 L HN 0.348 nan 8.230 nan 0.000 0.433 314 E N -0.315 119.886 120.200 0.002 0.000 2.028 314 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 314 E C 2.325 178.932 176.600 0.012 0.000 0.988 314 E CA 1.078 57.482 56.400 0.007 0.000 0.799 314 E CB -0.199 29.505 29.700 0.006 0.000 0.755 314 E HN 0.478 nan 8.360 nan 0.000 0.447 315 A N 0.833 123.650 122.820 -0.005 0.000 1.884 315 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 315 A C 2.500 180.157 177.584 0.123 0.000 1.197 315 A CA 1.799 53.857 52.037 0.035 0.000 0.637 315 A CB -1.103 17.814 19.000 -0.138 0.000 0.827 315 A HN 0.184 nan 8.150 nan 0.000 0.450 316 V N -0.489 119.497 119.914 0.119 0.000 2.324 316 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 316 V C 2.943 179.091 176.094 0.091 0.000 1.060 316 V CA 2.201 64.586 62.300 0.141 0.000 1.042 316 V CB -0.942 30.952 31.823 0.117 0.000 0.650 316 V HN 0.667 nan 8.190 nan 0.000 0.450 317 A N -1.505 121.350 122.820 0.060 0.000 2.119 317 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 317 A C 2.124 179.729 177.584 0.035 0.000 1.152 317 A CA 1.437 53.499 52.037 0.041 0.000 0.708 317 A CB -0.157 18.860 19.000 0.028 0.000 0.805 317 A HN 0.489 nan 8.150 nan 0.000 0.460 318 K N -0.982 119.442 120.400 0.040 0.000 2.344 318 K HA 0.384 4.704 4.320 -0.000 0.000 0.200 318 K C 0.416 177.033 176.600 0.028 0.000 1.132 318 K CA 0.178 56.479 56.287 0.024 0.000 0.935 318 K CB -0.156 32.348 32.500 0.006 0.000 1.089 318 K HN 0.399 nan 8.250 nan 0.000 0.496 319 L N 2.383 123.641 121.223 0.059 0.000 2.475 319 L HA 0.265 4.605 4.340 -0.000 0.000 0.253 319 L C -1.983 174.915 176.870 0.047 0.000 1.198 319 L CA -2.033 52.840 54.840 0.055 0.000 0.814 319 L CB -0.198 41.934 42.059 0.122 0.000 1.134 319 L HN 0.034 nan 8.230 nan 0.000 0.478 320 P HA 0.172 nan 4.420 nan 0.000 0.281 320 P C 0.321 177.642 177.300 0.035 0.000 1.249 320 P CA -0.485 62.626 63.100 0.018 0.000 0.810 320 P CB 0.797 32.493 31.700 -0.006 0.000 1.008 321 T N 0.211 114.790 114.554 0.042 0.000 2.714 321 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 321 T C 1.568 176.296 174.700 0.047 0.000 1.036 321 T CA 1.869 64.002 62.100 0.056 0.000 1.148 321 T CB -0.431 68.472 68.868 0.060 0.000 0.856 321 T HN 0.443 nan 8.240 nan 0.000 0.462 322 Q N 0.768 120.583 119.800 0.024 0.000 2.369 322 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 322 Q C 1.781 177.750 176.000 -0.052 0.000 0.963 322 Q CA 1.301 57.100 55.803 -0.007 0.000 0.894 322 Q CB -0.090 28.636 28.738 -0.020 0.000 0.965 322 Q HN 0.404 nan 8.270 nan 0.000 0.475 323 K N -1.133 119.247 120.400 -0.034 0.000 2.374 323 K HA 0.080 4.400 4.320 -0.000 0.000 0.196 323 K C 0.515 177.091 176.600 -0.039 0.000 1.023 323 K CA 0.932 57.193 56.287 -0.044 0.000 1.103 323 K CB 0.685 33.133 32.500 -0.087 0.000 0.848 323 K HN 0.231 nan 8.250 nan 0.000 0.528 324 T N -2.467 112.070 114.554 -0.029 0.000 3.296 324 T HA 0.211 4.561 4.350 -0.000 0.000 0.285 324 T C 0.777 175.433 174.700 -0.073 0.000 1.014 324 T CA -0.446 61.636 62.100 -0.030 0.000 0.920 324 T CB 0.394 69.401 68.868 0.231 0.000 1.143 324 T HN -0.086 nan 8.240 nan 0.000 0.522 325 E N 1.310 121.443 120.200 -0.113 0.000 2.028 325 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 325 E C 2.233 178.733 176.600 -0.167 0.000 0.988 325 E CA 1.006 57.391 56.400 -0.026 0.000 0.799 325 E CB -0.318 29.428 29.700 0.077 0.000 0.755 325 E HN 0.425 nan 8.360 nan 0.000 0.447 326 V N 1.706 121.353 119.914 -0.444 0.000 2.233 326 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 326 V C 2.299 178.158 176.094 -0.392 0.000 1.050 326 V CA 1.946 63.777 62.300 -0.782 0.000 1.010 326 V CB -0.845 30.532 31.823 -0.744 0.000 0.637 326 V HN 0.064 nan 8.190 nan 0.000 0.444 327 F N 0.623 120.459 119.950 -0.190 0.000 2.063 327 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 327 F C 2.621 178.356 175.800 -0.108 0.000 1.105 327 F CA 2.028 59.962 58.000 -0.110 0.000 1.215 327 F CB -1.263 37.721 39.000 -0.026 0.000 0.972 327 F HN 0.027 nan 8.300 nan 0.000 0.483 328 R N 0.002 120.564 120.500 0.104 0.000 2.120 328 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 328 R C 2.576 178.877 176.300 0.002 0.000 1.123 328 R CA 1.020 57.153 56.100 0.054 0.000 0.975 328 R CB -0.959 29.377 30.300 0.061 0.000 0.866 328 R HN 0.418 nan 8.270 nan 0.000 0.446 329 G N 0.020 108.807 108.800 -0.020 0.000 2.514 329 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 329 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 329 G C 1.377 176.232 174.900 -0.076 0.000 1.198 329 G CA 1.130 46.238 45.100 0.014 0.000 0.780 329 G HN 0.189 nan 8.290 nan 0.000 0.565 330 V N 1.069 120.902 119.914 -0.135 0.000 2.332 330 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 330 V C 2.939 178.969 176.094 -0.106 0.000 1.055 330 V CA 1.711 63.922 62.300 -0.149 0.000 1.038 330 V CB -0.508 31.247 31.823 -0.113 0.000 0.651 330 V HN 0.353 nan 8.190 nan 0.000 0.450 331 L N -0.422 120.765 121.223 -0.060 0.000 2.191 331 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 331 L C 2.663 179.506 176.870 -0.046 0.000 1.103 331 L CA 1.079 55.890 54.840 -0.049 0.000 0.769 331 L CB -0.512 41.539 42.059 -0.013 0.000 0.908 331 L HN 0.340 nan 8.230 nan 0.000 0.438 332 E N -0.263 119.901 120.200 -0.060 0.000 2.046 332 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 332 E C 2.263 178.834 176.600 -0.047 0.000 0.982 332 E CA 0.772 57.128 56.400 -0.074 0.000 0.800 332 E CB -0.245 29.381 29.700 -0.124 0.000 0.756 332 E HN 0.424 nan 8.360 nan 0.000 0.449 333 Q N 0.356 120.129 119.800 -0.045 0.000 2.197 333 Q HA -0.088 4.252 4.340 -0.000 0.000 0.207 333 Q C 2.272 178.349 176.000 0.127 0.000 0.984 333 Q CA 0.832 56.657 55.803 0.036 0.000 0.869 333 Q CB -0.297 28.437 28.738 -0.008 0.000 0.906 333 Q HN 0.333 nan 8.270 nan 0.000 0.426 334 L N -0.052 121.163 121.223 -0.013 0.000 2.554 334 L HA -0.001 4.339 4.340 -0.000 0.000 0.226 334 L C 2.401 179.293 176.870 0.037 0.000 1.137 334 L CA 0.072 54.846 54.840 -0.109 0.000 0.863 334 L CB -0.082 41.854 42.059 -0.206 0.000 0.985 334 L HN 0.150 nan 8.230 nan 0.000 0.451 335 R N 0.071 120.636 120.500 0.108 0.000 2.078 335 R HA -0.127 4.213 4.340 -0.000 0.000 0.224 335 R C 0.075 176.628 176.300 0.422 0.000 1.149 335 R CA 1.246 57.465 56.100 0.198 0.000 0.916 335 R CB -0.183 30.172 30.300 0.092 0.000 0.821 335 R HN 0.175 nan 8.270 nan 0.000 0.434 336 W N 0.896 122.272 121.300 0.125 0.000 1.978 336 W HA 0.302 4.962 4.660 0.000 0.000 0.373 336 W C -1.013 175.618 176.519 0.186 0.000 0.813 336 W CA -0.670 56.753 57.345 0.130 0.000 1.571 336 W CB -0.593 28.925 29.460 0.097 0.000 1.746 336 W HN 0.030 nan 8.180 nan 0.000 0.302 337 F N 1.762 121.826 119.950 0.190 0.000 2.689 337 F HA 0.598 5.125 4.527 -0.000 0.000 0.332 337 F C 0.696 176.536 175.800 0.068 0.000 1.209 337 F CA -0.435 57.631 58.000 0.111 0.000 1.028 337 F CB 0.687 39.738 39.000 0.086 0.000 1.291 337 F HN 0.316 nan 8.300 nan 0.000 0.500 338 A N 3.276 126.214 122.820 0.198 0.000 5.778 338 A HA 0.135 4.455 4.320 -0.000 0.000 0.313 338 A C 0.519 178.200 177.584 0.162 0.000 1.849 338 A CA 1.049 53.201 52.037 0.191 0.000 0.746 338 A CB -1.839 17.357 19.000 0.327 0.000 1.308 338 A HN 1.991 nan 8.150 nan 0.000 0.397 339 G N -3.647 105.237 108.800 0.140 0.000 2.766 339 G HA2 0.543 4.503 3.960 -0.000 0.000 0.288 339 G HA3 0.543 4.503 3.960 -0.000 0.000 0.288 339 G C 0.247 175.193 174.900 0.077 0.000 1.408 339 G CA 0.388 45.539 45.100 0.085 0.000 0.852 339 G HN 0.657 nan 8.290 nan 0.000 0.487 340 K N -0.389 120.043 120.400 0.052 0.000 2.063 340 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 340 K C 2.565 179.191 176.600 0.043 0.000 1.048 340 K CA 1.602 57.914 56.287 0.041 0.000 0.928 340 K CB -0.298 32.221 32.500 0.031 0.000 0.713 340 K HN 0.511 nan 8.250 nan 0.000 0.442 341 Q N 0.315 120.143 119.800 0.046 0.000 2.030 341 Q HA -0.107 4.232 4.340 -0.000 0.000 0.204 341 Q C 2.295 178.332 176.000 0.061 0.000 0.986 341 Q CA 1.487 57.319 55.803 0.048 0.000 0.843 341 Q CB -0.654 28.110 28.738 0.044 0.000 0.904 341 Q HN 0.039 nan 8.270 nan 0.000 0.420 342 V N 1.068 121.030 119.914 0.079 0.000 2.261 342 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 342 V C 2.040 178.195 176.094 0.102 0.000 1.047 342 V CA 1.862 64.225 62.300 0.105 0.000 1.015 342 V CB -0.568 31.339 31.823 0.141 0.000 0.642 342 V HN 0.320 nan 8.190 nan 0.000 0.446 343 K N 0.014 120.466 120.400 0.087 0.000 2.209 343 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 343 K C 2.377 178.982 176.600 0.009 0.000 1.048 343 K CA 1.486 57.785 56.287 0.020 0.000 0.940 343 K CB -0.283 32.204 32.500 -0.023 0.000 0.729 343 K HN 0.343 nan 8.250 nan 0.000 0.451 344 S N 0.435 116.153 115.700 0.029 0.000 2.447 344 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 344 S C 1.783 176.406 174.600 0.039 0.000 1.006 344 S CA 1.240 59.457 58.200 0.029 0.000 0.957 344 S CB 0.165 63.385 63.200 0.034 0.000 0.773 344 S HN 0.343 nan 8.310 nan 0.000 0.507 345 V N -2.789 117.155 119.914 0.050 0.000 3.480 345 V HA 0.608 4.728 4.120 -0.000 0.000 0.263 345 V C 0.558 176.689 176.094 0.062 0.000 1.442 345 V CA 0.099 62.434 62.300 0.060 0.000 1.053 345 V CB -0.427 31.437 31.823 0.069 0.000 0.846 345 V HN 0.238 nan 8.190 nan 0.000 0.440 346 A N 2.553 125.412 122.820 0.066 0.000 2.492 346 A HA 0.606 4.926 4.320 -0.000 0.000 0.254 346 A C 0.717 178.328 177.584 0.046 0.000 1.091 346 A CA 0.790 52.873 52.037 0.076 0.000 0.768 346 A CB -0.155 18.916 19.000 0.118 0.000 1.028 346 A HN 1.156 nan 8.150 nan 0.000 0.498 347 S N 2.731 118.459 115.700 0.046 0.000 2.672 347 S HA 0.451 4.921 4.470 -0.000 0.000 0.276 347 S C 1.066 175.681 174.600 0.024 0.000 1.207 347 S CA -0.588 57.626 58.200 0.024 0.000 1.002 347 S CB 0.843 64.057 63.200 0.024 0.000 0.998 347 S HN 0.694 nan 8.310 nan 0.000 0.542 348 L N 1.351 122.570 121.223 -0.006 0.000 1.988 348 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 348 L C 2.666 179.551 176.870 0.025 0.000 1.071 348 L CA 1.855 56.693 54.840 -0.005 0.000 0.744 348 L CB -1.339 40.674 42.059 -0.077 0.000 0.893 348 L HN 1.025 nan 8.230 nan 0.000 0.433 349 G N -0.827 107.972 108.800 -0.002 0.000 2.469 349 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 349 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 349 G C 1.457 176.384 174.900 0.045 0.000 1.150 349 G CA 0.799 45.902 45.100 0.006 0.000 0.763 349 G HN 0.568 nan 8.290 nan 0.000 0.561 350 G N 0.937 109.762 108.800 0.042 0.000 2.476 350 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 350 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 350 G C 1.674 176.628 174.900 0.090 0.000 1.164 350 G CA 1.337 46.467 45.100 0.051 0.000 0.768 350 G HN 0.564 nan 8.290 nan 0.000 0.560 351 N N 0.229 119.003 118.700 0.124 0.000 2.104 351 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 351 N C 2.214 177.849 175.510 0.208 0.000 1.024 351 N CA 1.325 54.480 53.050 0.173 0.000 0.853 351 N CB -0.210 38.412 38.487 0.225 0.000 1.008 351 N HN 0.432 nan 8.380 nan 0.000 0.424 352 I N 0.074 120.783 120.570 0.232 0.000 2.142 352 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 352 I C 1.614 177.935 176.117 0.342 0.000 1.078 352 I CA 0.659 62.154 61.300 0.326 0.000 1.343 352 I CB -0.235 37.902 38.000 0.228 0.000 1.046 352 I HN 0.216 nan 8.210 nan 0.000 0.405 353 I N 0.608 121.303 120.570 0.208 0.000 2.493 353 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 353 I C 2.566 178.751 176.117 0.113 0.000 1.160 353 I CA 1.505 62.896 61.300 0.152 0.000 1.445 353 I CB -1.755 36.285 38.000 0.067 0.000 1.086 353 I HN 0.247 nan 8.210 nan 0.000 0.433 354 T N 1.412 116.026 114.554 0.101 0.000 2.737 354 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 354 T C 1.431 176.159 174.700 0.047 0.000 1.040 354 T CA 1.543 63.676 62.100 0.055 0.000 1.142 354 T CB -0.380 68.523 68.868 0.059 0.000 0.861 354 T HN 0.561 nan 8.240 nan 0.000 0.456 355 A N 1.132 124.026 122.820 0.124 0.000 2.832 355 A HA -0.173 4.147 4.320 -0.000 0.000 0.280 355 A C 0.983 178.538 177.584 -0.049 0.000 1.464 355 A CA 0.779 52.864 52.037 0.081 0.000 0.804 355 A CB -2.333 16.775 19.000 0.180 0.000 1.020 355 A HN 0.572 nan 8.150 nan 0.000 0.563 356 S N -0.321 115.366 115.700 -0.021 0.000 2.546 356 S HA 0.369 4.839 4.470 -0.000 0.000 0.290 356 S C -0.503 174.089 174.600 -0.014 0.000 1.290 356 S CA -0.412 57.788 58.200 -0.001 0.000 1.069 356 S CB 0.538 63.748 63.200 0.017 0.000 0.846 356 S HN 0.327 nan 8.310 nan 0.000 0.495 357 P HA -0.042 nan 4.420 nan 0.000 0.223 357 P C 0.570 177.876 177.300 0.010 0.000 1.144 357 P CA 0.948 64.070 63.100 0.035 0.000 0.783 357 P CB -0.167 31.597 31.700 0.107 0.000 0.771 358 I N -6.231 114.349 120.570 0.016 0.000 3.947 358 I HA 0.313 4.482 4.170 -0.000 0.000 0.327 358 I C 0.373 176.489 176.117 -0.001 0.000 1.519 358 I CA -0.627 60.683 61.300 0.017 0.000 1.122 358 I CB -0.084 37.933 38.000 0.027 0.000 1.146 358 I HN -0.310 nan 8.210 nan 0.000 0.442 359 S N 1.435 117.129 115.700 -0.011 0.000 2.546 359 S HA -0.000 4.470 4.470 -0.000 0.000 0.290 359 S C 0.905 175.512 174.600 0.012 0.000 1.290 359 S CA 0.154 58.360 58.200 0.009 0.000 1.069 359 S CB 0.186 63.397 63.200 0.019 0.000 0.846 359 S HN 0.438 nan 8.310 nan 0.000 0.495 360 D N 4.061 124.489 120.400 0.047 0.000 2.355 360 D HA 0.073 4.713 4.640 -0.000 0.000 0.218 360 D C 1.403 177.694 176.300 -0.014 0.000 1.004 360 D CA 0.569 54.595 54.000 0.044 0.000 0.880 360 D CB 0.222 41.093 40.800 0.118 0.000 0.911 360 D HN 0.534 nan 8.370 nan 0.000 0.528 361 L N 0.135 121.346 121.223 -0.021 0.000 2.388 361 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 361 L C 1.999 178.660 176.870 -0.349 0.000 1.061 361 L CA 0.120 54.795 54.840 -0.275 0.000 0.834 361 L CB -0.162 41.804 42.059 -0.155 0.000 1.029 361 L HN -0.174 nan 8.230 nan 0.000 0.473 362 N N 0.831 119.535 118.700 0.007 0.000 2.104 362 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 362 N C -0.845 174.712 175.510 0.079 0.000 1.024 362 N CA 1.477 54.629 53.050 0.170 0.000 0.853 362 N CB -1.379 37.158 38.487 0.083 0.000 1.008 362 N HN 0.208 nan 8.380 nan 0.000 0.424 363 P HA -0.080 nan 4.420 nan 0.000 0.217 363 P C 1.747 179.035 177.300 -0.021 0.000 1.148 363 P CA 0.709 63.792 63.100 -0.029 0.000 0.828 363 P CB 0.134 31.787 31.700 -0.077 0.000 0.783 364 V N -1.623 118.229 119.914 -0.104 0.000 2.346 364 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 364 V C 2.103 178.185 176.094 -0.020 0.000 1.037 364 V CA 1.563 63.830 62.300 -0.055 0.000 1.029 364 V CB -1.241 30.415 31.823 -0.279 0.000 0.663 364 V HN 0.027 nan 8.190 nan 0.000 0.454 365 F N -0.885 119.108 119.950 0.072 0.000 2.216 365 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 365 F C 2.446 178.289 175.800 0.071 0.000 1.085 365 F CA 1.788 59.814 58.000 0.043 0.000 1.326 365 F CB -0.272 38.757 39.000 0.049 0.000 1.027 365 F HN 0.114 nan 8.300 nan 0.000 0.497 366 M N 0.257 120.027 119.600 0.284 0.000 2.123 366 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 366 M C 2.424 178.829 176.300 0.175 0.000 1.069 366 M CA 1.816 57.258 55.300 0.236 0.000 1.133 366 M CB -0.210 32.549 32.600 0.265 0.000 1.356 366 M HN 0.123 nan 8.290 nan 0.000 0.415 367 A N -0.154 122.762 122.820 0.160 0.000 2.015 367 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 367 A C 2.044 179.764 177.584 0.228 0.000 1.163 367 A CA 1.886 54.010 52.037 0.144 0.000 0.646 367 A CB -0.818 18.207 19.000 0.042 0.000 0.806 367 A HN 0.707 nan 8.150 nan 0.000 0.448 368 S N -1.588 114.258 115.700 0.244 0.000 2.575 368 S HA 0.368 4.838 4.470 -0.000 0.000 0.215 368 S C 1.290 175.929 174.600 0.065 0.000 0.966 368 S CA 0.764 59.040 58.200 0.126 0.000 0.911 368 S CB -0.556 62.609 63.200 -0.060 0.000 0.780 368 S HN 1.821 nan 8.310 nan 0.000 0.514 369 G N 1.889 110.741 108.800 0.086 0.000 2.366 369 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.299 369 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.299 369 G C 0.052 174.955 174.900 0.005 0.000 1.020 369 G CA 0.396 45.521 45.100 0.043 0.000 1.026 369 G HN 0.541 nan 8.290 nan 0.000 0.512 370 T N 0.959 115.531 114.554 0.029 0.000 2.908 370 T HA 0.226 4.576 4.350 -0.000 0.000 0.301 370 T C 0.981 175.614 174.700 -0.111 0.000 1.019 370 T CA 0.410 62.496 62.100 -0.022 0.000 1.152 370 T CB 0.640 69.531 68.868 0.040 0.000 0.966 370 T HN 0.408 nan 8.240 nan 0.000 0.540 371 K N 3.432 123.760 120.400 -0.120 0.000 2.276 371 K HA 0.373 4.693 4.320 -0.000 0.000 0.283 371 K C -0.410 176.074 176.600 -0.193 0.000 1.044 371 K CA -0.358 55.844 56.287 -0.142 0.000 0.944 371 K CB 0.834 33.272 32.500 -0.103 0.000 1.012 371 K HN 0.464 nan 8.250 nan 0.000 0.472 372 L N 2.476 123.559 121.223 -0.233 0.000 2.313 372 L HA 0.294 4.634 4.340 -0.000 0.000 0.283 372 L C -0.141 176.619 176.870 -0.184 0.000 1.013 372 L CA -0.693 53.990 54.840 -0.262 0.000 0.816 372 L CB 1.860 43.668 42.059 -0.418 0.000 1.236 372 L HN 0.538 nan 8.230 nan 0.000 0.419 373 T N 4.665 119.134 114.554 -0.142 0.000 2.753 373 T HA 0.568 4.918 4.350 -0.000 0.000 0.297 373 T C -0.072 174.579 174.700 -0.080 0.000 0.981 373 T CA -0.128 61.912 62.100 -0.100 0.000 0.956 373 T CB 0.473 69.291 68.868 -0.083 0.000 0.936 373 T HN 0.265 nan 8.240 nan 0.000 0.463 374 I N 3.604 124.136 120.570 -0.064 0.000 2.378 374 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 374 I C -0.418 175.680 176.117 -0.031 0.000 0.992 374 I CA -0.908 60.368 61.300 -0.039 0.000 1.154 374 I CB 1.748 39.737 38.000 -0.018 0.000 1.315 374 I HN 0.250 nan 8.210 nan 0.000 0.448 375 V N 4.729 124.627 119.914 -0.027 0.000 2.823 375 V HA 0.667 4.787 4.120 -0.000 0.000 0.312 375 V C -0.188 175.892 176.094 -0.022 0.000 1.072 375 V CA -0.393 61.892 62.300 -0.026 0.000 0.937 375 V CB 2.293 34.100 31.823 -0.027 0.000 1.013 375 V HN 0.863 nan 8.190 nan 0.000 0.430 376 S N 3.679 119.366 115.700 -0.021 0.000 2.661 376 S HA 0.587 5.057 4.470 -0.000 0.000 0.285 376 S C -0.448 174.140 174.600 -0.020 0.000 1.138 376 S CA -0.912 57.276 58.200 -0.021 0.000 0.855 376 S CB 1.807 64.995 63.200 -0.020 0.000 1.136 376 S HN 0.731 nan 8.310 nan 0.000 0.484 377 R N 0.659 121.147 120.500 -0.020 0.000 2.507 377 R HA 0.372 4.712 4.340 -0.000 0.000 0.341 377 R C 1.322 177.612 176.300 -0.018 0.000 0.960 377 R CA 1.586 57.675 56.100 -0.018 0.000 1.032 377 R CB -1.114 29.174 30.300 -0.019 0.000 0.933 377 R HN 1.284 nan 8.270 nan 0.000 0.418 378 G N 2.346 111.136 108.800 -0.017 0.000 3.211 378 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.206 378 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.206 378 G C 0.154 175.044 174.900 -0.016 0.000 1.418 378 G CA 0.029 45.119 45.100 -0.016 0.000 0.958 378 G HN 0.765 nan 8.290 nan 0.000 0.567 379 T N -0.543 114.001 114.554 -0.017 0.000 2.913 379 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 379 T C 0.030 174.718 174.700 -0.020 0.000 1.029 379 T CA 0.794 62.884 62.100 -0.018 0.000 1.104 379 T CB 1.835 70.693 68.868 -0.017 0.000 0.964 379 T HN 0.966 nan 8.240 nan 0.000 0.532 380 R N 2.059 122.546 120.500 -0.021 0.000 2.515 380 R HA 0.484 4.824 4.340 -0.000 0.000 0.291 380 R C -0.793 175.491 176.300 -0.027 0.000 1.046 380 R CA -0.874 55.211 56.100 -0.025 0.000 0.914 380 R CB 1.208 31.493 30.300 -0.025 0.000 1.191 380 R HN 1.014 nan 8.270 nan 0.000 0.435 381 R N 1.597 122.078 120.500 -0.031 0.000 2.771 381 R HA 0.560 4.900 4.340 -0.000 0.000 0.274 381 R C -1.497 174.773 176.300 -0.049 0.000 0.987 381 R CA -0.846 55.233 56.100 -0.035 0.000 0.908 381 R CB 2.289 32.571 30.300 -0.029 0.000 1.213 381 R HN 0.385 nan 8.270 nan 0.000 0.468 382 T N 1.700 116.221 114.554 -0.055 0.000 2.829 382 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 382 T C -0.653 173.998 174.700 -0.081 0.000 0.999 382 T CA -0.660 61.395 62.100 -0.075 0.000 0.983 382 T CB 1.555 70.382 68.868 -0.069 0.000 0.968 382 T HN 0.573 nan 8.240 nan 0.000 0.446 383 V N 1.094 120.938 119.914 -0.116 0.000 2.808 383 V HA 0.779 4.899 4.120 -0.000 0.000 0.308 383 V C -3.045 172.952 176.094 -0.161 0.000 1.099 383 V CA -2.985 59.244 62.300 -0.118 0.000 0.920 383 V CB 2.107 33.868 31.823 -0.104 0.000 1.014 383 V HN 0.584 nan 8.190 nan 0.000 0.425 384 P HA 0.222 nan 4.420 nan 0.000 0.271 384 P C -0.285 176.930 177.300 -0.142 0.000 1.216 384 P CA -0.270 62.762 63.100 -0.113 0.000 0.771 384 P CB 0.825 32.491 31.700 -0.057 0.000 0.864 385 M N 3.887 123.389 119.600 -0.164 0.000 2.217 385 M HA 0.106 4.586 4.480 -0.000 0.000 0.352 385 M C -0.237 176.066 176.300 0.004 0.000 1.376 385 M CA 0.711 55.903 55.300 -0.180 0.000 1.107 385 M CB 0.004 32.508 32.600 -0.159 0.000 1.723 385 M HN 0.434 nan 8.290 nan 0.000 0.461 386 D N 3.061 123.487 120.400 0.045 0.000 2.752 386 D HA 0.132 4.771 4.640 -0.000 0.000 0.313 386 D C 0.794 177.195 176.300 0.168 0.000 1.225 386 D CA -0.381 53.693 54.000 0.123 0.000 0.976 386 D CB 0.030 40.867 40.800 0.061 0.000 1.443 386 D HN 0.754 nan 8.370 nan 0.000 0.515 387 H N -0.923 118.253 119.070 0.178 0.000 2.426 387 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 387 H C 1.207 176.652 175.328 0.196 0.000 1.107 387 H CA 2.288 58.462 56.048 0.209 0.000 1.298 387 H CB -1.134 28.720 29.762 0.153 0.000 1.377 387 H HN 0.510 nan 8.280 nan 0.000 0.519 388 T N -2.418 111.932 114.554 -0.341 0.000 3.072 388 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 388 T C 1.751 176.415 174.700 -0.059 0.000 1.127 388 T CA 0.345 62.331 62.100 -0.190 0.000 1.107 388 T CB -0.846 67.871 68.868 -0.251 0.000 0.910 388 T HN 0.248 nan 8.240 nan 0.000 0.513 389 F N 1.697 121.530 119.950 -0.196 0.000 2.365 389 F HA 0.305 4.832 4.527 -0.000 0.000 0.300 389 F C -0.052 175.448 175.800 -0.500 0.000 1.090 389 F CA -0.623 57.160 58.000 -0.361 0.000 1.408 389 F CB -0.137 38.571 39.000 -0.487 0.000 1.060 389 F HN 0.142 nan 8.300 nan 0.000 0.534 390 F N 1.042 120.962 119.950 -0.051 0.000 2.359 390 F HA 0.336 4.863 4.527 -0.000 0.000 0.370 390 F C -1.788 173.992 175.800 -0.032 0.000 1.077 390 F CA -2.049 55.899 58.000 -0.086 0.000 1.136 390 F CB 0.565 39.588 39.000 0.039 0.000 1.387 390 F HN -0.195 nan 8.300 nan 0.000 0.468 391 P HA -0.027 nan 4.420 nan 0.000 0.215 391 P C 0.153 177.502 177.300 0.082 0.000 1.157 391 P CA 0.908 64.033 63.100 0.042 0.000 0.856 391 P CB 0.370 32.057 31.700 -0.022 0.000 0.786 392 S N -3.207 112.543 115.700 0.084 0.000 2.705 392 S HA 0.381 4.851 4.470 -0.000 0.000 0.280 392 S C -1.129 173.556 174.600 0.142 0.000 1.174 392 S CA -0.907 57.359 58.200 0.110 0.000 0.823 392 S CB 0.114 63.365 63.200 0.085 0.000 1.162 392 S HN -0.020 nan 8.310 nan 0.000 0.487 393 Y N 2.628 122.954 120.300 0.044 0.000 2.805 393 Y HA 0.224 4.774 4.550 -0.000 0.000 0.331 393 Y C 1.447 177.374 175.900 0.046 0.000 1.241 393 Y CA 0.797 58.922 58.100 0.041 0.000 1.546 393 Y CB 0.111 38.591 38.460 0.032 0.000 1.248 393 Y HN 0.843 nan 8.280 nan 0.000 0.559 394 R N 1.637 121.853 120.500 -0.473 0.000 4.024 394 R HA -0.283 4.057 4.340 -0.000 0.000 0.391 394 R C -0.271 175.943 176.300 -0.143 0.000 1.157 394 R CA 1.391 57.252 56.100 -0.398 0.000 1.215 394 R CB -1.521 28.414 30.300 -0.608 0.000 1.738 394 R HN 0.730 nan 8.270 nan 0.000 0.566 395 K N 1.416 121.778 120.400 -0.064 0.000 2.130 395 K HA 0.297 4.617 4.320 -0.000 0.000 0.268 395 K C 0.483 177.041 176.600 -0.070 0.000 0.983 395 K CA 0.197 56.449 56.287 -0.058 0.000 0.893 395 K CB 1.154 33.629 32.500 -0.042 0.000 1.066 395 K HN 0.179 nan 8.250 nan 0.000 0.450 396 T N -0.386 114.041 114.554 -0.211 0.000 2.905 396 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 396 T C -0.088 174.252 174.700 -0.601 0.000 1.031 396 T CA -0.895 60.856 62.100 -0.580 0.000 1.002 396 T CB 0.838 69.329 68.868 -0.628 0.000 1.200 396 T HN 0.393 nan 8.240 nan 0.000 0.560 397 L N 1.060 121.698 121.223 -0.974 0.000 2.990 397 L HA 0.469 4.809 4.340 -0.000 0.000 0.231 397 L C -0.909 175.829 176.870 -0.220 0.000 1.341 397 L CA -0.410 54.156 54.840 -0.458 0.000 1.208 397 L CB -0.881 40.980 42.059 -0.330 0.000 1.571 397 L HN 0.489 nan 8.230 nan 0.000 0.453 398 L N 0.453 121.566 121.223 -0.184 0.000 2.325 398 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 398 L C 1.097 177.932 176.870 -0.059 0.000 1.054 398 L CA -0.564 54.239 54.840 -0.061 0.000 0.804 398 L CB 1.337 43.372 42.059 -0.041 0.000 1.200 398 L HN 0.380 nan 8.230 nan 0.000 0.436 399 G N 1.968 110.747 108.800 -0.035 0.000 2.651 399 G HA2 0.248 4.208 3.960 -0.000 0.000 0.260 399 G HA3 0.248 4.208 3.960 -0.000 0.000 0.260 399 G C -1.922 172.959 174.900 -0.032 0.000 1.216 399 G CA -0.793 44.288 45.100 -0.032 0.000 0.913 399 G HN 0.512 nan 8.290 nan 0.000 0.535 400 P HA 0.105 nan 4.420 nan 0.000 0.236 400 P C 0.817 178.103 177.300 -0.025 0.000 1.177 400 P CA 0.821 63.905 63.100 -0.026 0.000 0.773 400 P CB 0.474 32.163 31.700 -0.019 0.000 0.878 401 E N -0.844 119.341 120.200 -0.025 0.000 2.481 401 E HA 0.077 4.427 4.350 -0.000 0.000 0.198 401 E C 0.265 176.850 176.600 -0.025 0.000 1.027 401 E CA -0.023 56.362 56.400 -0.024 0.000 0.900 401 E CB 0.185 29.870 29.700 -0.024 0.000 0.993 401 E HN 0.390 nan 8.360 nan 0.000 0.482 402 E N 0.698 120.883 120.200 -0.025 0.000 2.318 402 E HA 0.402 4.751 4.350 -0.000 0.000 0.265 402 E C -0.361 176.225 176.600 -0.025 0.000 1.069 402 E CA -0.594 55.793 56.400 -0.022 0.000 0.893 402 E CB 1.426 31.117 29.700 -0.014 0.000 1.076 402 E HN 0.029 nan 8.360 nan 0.000 0.414 403 I N -1.298 119.258 120.570 -0.023 0.000 2.730 403 I HA 0.321 4.491 4.170 -0.000 0.000 0.298 403 I C -1.167 174.938 176.117 -0.020 0.000 1.089 403 I CA -1.279 60.005 61.300 -0.027 0.000 1.041 403 I CB 1.149 39.127 38.000 -0.037 0.000 1.235 403 I HN 0.283 nan 8.210 nan 0.000 0.423 404 L N 4.954 126.167 121.223 -0.016 0.000 2.325 404 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 404 L C 0.442 177.290 176.870 -0.037 0.000 1.089 404 L CA 0.094 54.920 54.840 -0.023 0.000 0.836 404 L CB 0.769 42.822 42.059 -0.011 0.000 1.184 404 L HN 0.888 nan 8.230 nan 0.000 0.444 405 L N 4.050 125.247 121.223 -0.044 0.000 2.102 405 L HA 0.274 4.613 4.340 -0.000 0.000 0.202 405 L C 0.788 177.630 176.870 -0.047 0.000 1.076 405 L CA 1.532 56.347 54.840 -0.042 0.000 0.761 405 L CB -0.127 41.907 42.059 -0.041 0.000 0.921 405 L HN 0.883 nan 8.230 nan 0.000 0.444 406 S N -1.992 113.668 115.700 -0.066 0.000 2.588 406 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 406 S C -1.033 173.503 174.600 -0.107 0.000 1.157 406 S CA -0.830 57.328 58.200 -0.070 0.000 0.824 406 S CB 1.280 64.439 63.200 -0.068 0.000 1.126 406 S HN -0.048 nan 8.310 nan 0.000 0.464 407 I N 1.123 121.634 120.570 -0.098 0.000 2.478 407 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 407 I C -0.432 175.635 176.117 -0.083 0.000 1.042 407 I CA -0.135 61.071 61.300 -0.157 0.000 1.067 407 I CB 1.940 39.776 38.000 -0.274 0.000 1.233 407 I HN 0.844 nan 8.210 nan 0.000 0.431 408 E N 6.842 126.975 120.200 -0.112 0.000 2.055 408 E HA 0.470 4.820 4.350 -0.000 0.000 0.274 408 E C -0.894 175.680 176.600 -0.043 0.000 0.949 408 E CA -0.528 55.825 56.400 -0.080 0.000 0.775 408 E CB 0.795 30.436 29.700 -0.099 0.000 1.097 408 E HN 0.504 nan 8.360 nan 0.000 0.404 409 I N 7.746 128.351 120.570 0.059 0.000 2.396 409 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 409 I C -1.896 174.249 176.117 0.046 0.000 1.056 409 I CA -1.989 59.391 61.300 0.133 0.000 1.365 409 I CB 0.728 38.926 38.000 0.330 0.000 1.407 409 I HN 0.384 nan 8.210 nan 0.000 0.509 410 P HA 0.052 nan 4.420 nan 0.000 0.278 410 P C -1.058 176.004 177.300 -0.397 0.000 1.238 410 P CA -0.158 62.828 63.100 -0.189 0.000 0.794 410 P CB 0.379 32.005 31.700 -0.124 0.000 0.955 411 Y N 0.433 120.603 120.300 -0.217 0.000 2.632 411 Y HA -0.013 4.537 4.550 -0.000 0.000 0.329 411 Y C 1.846 177.572 175.900 -0.290 0.000 1.174 411 Y CA 0.097 58.009 58.100 -0.313 0.000 1.469 411 Y CB 0.290 38.679 38.460 -0.117 0.000 1.242 411 Y HN 0.319 nan 8.280 nan 0.000 0.540 412 S N 4.880 120.471 115.700 -0.182 0.000 2.546 412 S HA 0.077 4.547 4.470 -0.000 0.000 0.290 412 S C 0.321 174.852 174.600 -0.115 0.000 1.262 412 S CA -0.502 57.601 58.200 -0.161 0.000 1.083 412 S CB 0.037 63.130 63.200 -0.179 0.000 0.859 412 S HN 0.585 nan 8.310 nan 0.000 0.495 413 R N 2.492 122.917 120.500 -0.125 0.000 2.574 413 R HA 0.310 4.650 4.340 -0.000 0.000 0.266 413 R C 0.184 176.380 176.300 -0.172 0.000 1.157 413 R CA -0.884 55.144 56.100 -0.121 0.000 1.187 413 R CB 0.244 30.486 30.300 -0.097 0.000 1.179 413 R HN 0.568 nan 8.270 nan 0.000 0.600 414 E N 1.858 121.975 120.200 -0.138 0.000 2.414 414 E HA -0.085 4.264 4.350 -0.000 0.000 0.263 414 E C -0.285 176.198 176.600 -0.196 0.000 1.000 414 E CA 0.713 57.025 56.400 -0.146 0.000 0.914 414 E CB 0.201 29.851 29.700 -0.083 0.000 0.948 414 E HN 0.521 nan 8.360 nan 0.000 0.444 415 D N 1.399 121.634 120.400 -0.275 0.000 3.077 415 D HA -0.202 4.438 4.640 -0.000 0.000 0.212 415 D C -0.061 175.922 176.300 -0.528 0.000 1.125 415 D CA 1.051 54.904 54.000 -0.245 0.000 0.970 415 D CB -0.726 40.071 40.800 -0.006 0.000 1.110 415 D HN 0.557 nan 8.370 nan 0.000 0.419 416 E N -0.130 119.582 120.200 -0.813 0.000 2.165 416 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 416 E C -0.946 175.195 176.600 -0.766 0.000 0.889 416 E CA -0.465 55.568 56.400 -0.612 0.000 0.756 416 E CB 0.948 30.466 29.700 -0.303 0.000 1.131 416 E HN -0.085 nan 8.360 nan 0.000 0.411 417 F N 3.593 123.520 119.950 -0.039 0.000 2.561 417 F HA 0.597 5.124 4.527 -0.000 0.000 0.321 417 F C -0.623 175.298 175.800 0.202 0.000 1.065 417 F CA -0.973 57.047 58.000 0.033 0.000 0.934 417 F CB 1.575 40.532 39.000 -0.071 0.000 1.215 417 F HN 0.389 nan 8.300 nan 0.000 0.471 418 F N 0.443 120.548 119.950 0.258 0.000 2.601 418 F HA 0.713 5.240 4.527 -0.000 0.000 0.309 418 F C -0.670 175.181 175.800 0.084 0.000 1.089 418 F CA -0.282 57.799 58.000 0.136 0.000 0.940 418 F CB 2.042 41.026 39.000 -0.026 0.000 1.273 418 F HN 0.398 nan 8.300 nan 0.000 0.450 419 S N 2.022 117.440 115.700 -0.470 0.000 2.588 419 S HA 0.921 5.391 4.470 -0.000 0.000 0.275 419 S C -1.627 172.487 174.600 -0.811 0.000 1.130 419 S CA -0.519 57.391 58.200 -0.483 0.000 0.855 419 S CB 1.918 64.905 63.200 -0.354 0.000 1.116 419 S HN 0.908 nan 8.310 nan 0.000 0.472 420 A N 2.074 124.381 122.820 -0.855 0.000 2.408 420 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 420 A C -1.570 175.444 177.584 -0.950 0.000 1.040 420 A CA -0.462 51.156 52.037 -0.699 0.000 0.707 420 A CB 0.550 19.405 19.000 -0.241 0.000 1.235 420 A HN 0.603 nan 8.150 nan 0.000 0.418 421 F N 1.325 120.981 119.950 -0.490 0.000 2.593 421 F HA 0.752 5.279 4.527 -0.000 0.000 0.320 421 F C 0.340 175.682 175.800 -0.762 0.000 1.060 421 F CA -0.610 56.916 58.000 -0.789 0.000 0.940 421 F CB 2.736 40.843 39.000 -1.489 0.000 1.268 421 F HN 0.647 nan 8.300 nan 0.000 0.475 422 K N 0.797 121.000 120.400 -0.329 0.000 2.542 422 K HA 0.316 4.636 4.320 -0.000 0.000 0.259 422 K C -1.589 175.212 176.600 0.335 0.000 0.932 422 K CA -1.096 55.201 56.287 0.017 0.000 0.820 422 K CB 2.086 34.614 32.500 0.047 0.000 1.345 422 K HN 0.675 nan 8.250 nan 0.000 0.432 423 Q N 1.338 121.396 119.800 0.431 0.000 2.286 423 Q HA 0.128 4.468 4.340 -0.000 0.000 0.290 423 Q C -0.698 175.487 176.000 0.307 0.000 1.049 423 Q CA 0.090 56.119 55.803 0.377 0.000 0.923 423 Q CB 0.665 29.555 28.738 0.253 0.000 1.183 423 Q HN 0.669 nan 8.270 nan 0.000 0.383 424 A N 4.264 127.280 122.820 0.326 0.000 2.527 424 A HA 0.518 4.838 4.320 -0.000 0.000 0.313 424 A C -0.437 177.304 177.584 0.261 0.000 1.410 424 A CA 0.585 52.813 52.037 0.318 0.000 1.060 424 A CB -0.422 18.786 19.000 0.347 0.000 1.137 424 A HN 1.025 nan 8.150 nan 0.000 0.542 425 S N 1.401 117.228 115.700 0.211 0.000 2.412 425 S HA 0.296 4.766 4.470 -0.000 0.000 0.315 425 S C -0.796 173.879 174.600 0.125 0.000 0.846 425 S CA -0.255 58.033 58.200 0.145 0.000 1.346 425 S CB -0.283 62.999 63.200 0.137 0.000 1.640 425 S HN 2.206 nan 8.310 nan 0.000 0.425 426 R N 0.595 121.148 120.500 0.089 0.000 4.498 426 R HA 0.453 4.793 4.340 -0.000 0.000 0.244 426 R C -0.628 175.695 176.300 0.039 0.000 0.975 426 R CA -0.206 55.933 56.100 0.065 0.000 1.233 426 R CB 0.489 30.812 30.300 0.038 0.000 1.221 426 R HN 0.914 nan 8.270 nan 0.000 0.619 427 R N 1.526 122.047 120.500 0.035 0.000 2.646 427 R HA 0.223 4.563 4.340 -0.000 0.000 0.226 427 R C -0.734 175.573 176.300 0.011 0.000 0.928 427 R CA 0.371 56.484 56.100 0.022 0.000 1.010 427 R CB 0.835 31.154 30.300 0.032 0.000 1.516 427 R HN 0.705 nan 8.270 nan 0.000 0.621 428 E N 0.493 120.701 120.200 0.014 0.000 2.299 428 E HA 0.173 4.523 4.350 -0.000 0.000 0.265 428 E C -0.566 176.036 176.600 0.004 0.000 0.911 428 E CA -0.724 55.680 56.400 0.005 0.000 0.789 428 E CB 1.764 31.469 29.700 0.007 0.000 1.246 428 E HN -0.081 nan 8.360 nan 0.000 0.427 429 D N 1.476 121.876 120.400 -0.001 0.000 2.127 429 D HA -0.182 4.458 4.640 -0.000 0.000 0.190 429 D C 0.791 177.100 176.300 0.015 0.000 1.000 429 D CA 1.838 55.836 54.000 -0.004 0.000 0.839 429 D CB 0.047 40.846 40.800 -0.001 0.000 0.955 429 D HN 0.546 nan 8.370 nan 0.000 0.446 430 D N -0.718 119.708 120.400 0.043 0.000 2.760 430 D HA 0.117 4.756 4.640 -0.000 0.000 0.314 430 D C 0.231 176.573 176.300 0.070 0.000 1.464 430 D CA -0.350 53.690 54.000 0.066 0.000 0.797 430 D CB -0.746 40.120 40.800 0.111 0.000 1.149 430 D HN 0.365 nan 8.370 nan 0.000 0.455 431 I N -5.000 115.592 120.570 0.038 0.000 3.145 431 I HA 0.806 4.976 4.170 -0.000 0.000 0.313 431 I C 0.432 176.566 176.117 0.028 0.000 1.122 431 I CA -1.254 60.061 61.300 0.026 0.000 0.987 431 I CB 2.163 40.159 38.000 -0.008 0.000 1.236 431 I HN -0.109 nan 8.210 nan 0.000 0.453 432 A N 1.366 124.202 122.820 0.026 0.000 2.832 432 A HA -0.198 4.122 4.320 -0.000 0.000 0.280 432 A C 0.210 177.826 177.584 0.054 0.000 1.464 432 A CA 1.054 53.110 52.037 0.032 0.000 0.804 432 A CB -1.695 17.324 19.000 0.031 0.000 1.020 432 A HN 0.727 nan 8.150 nan 0.000 0.563 433 K N 0.759 121.195 120.400 0.060 0.000 2.425 433 K HA 0.507 4.826 4.320 -0.000 0.000 0.259 433 K C -0.335 176.326 176.600 0.101 0.000 0.978 433 K CA -0.432 55.906 56.287 0.085 0.000 0.883 433 K CB 1.288 33.836 32.500 0.079 0.000 1.110 433 K HN 0.268 nan 8.250 nan 0.000 0.436 434 V N 3.427 123.407 119.914 0.109 0.000 2.521 434 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 434 V C 0.564 176.844 176.094 0.310 0.000 1.034 434 V CA 0.068 62.484 62.300 0.194 0.000 1.045 434 V CB 0.971 32.876 31.823 0.136 0.000 0.974 434 V HN 0.777 nan 8.190 nan 0.000 0.480 435 T N 4.866 119.575 114.554 0.258 0.000 2.952 435 T HA 0.609 4.959 4.350 -0.000 0.000 0.305 435 T C -0.793 173.952 174.700 0.075 0.000 1.064 435 T CA -0.382 61.804 62.100 0.142 0.000 1.008 435 T CB 0.991 69.899 68.868 0.067 0.000 1.078 435 T HN 1.121 nan 8.240 nan 0.000 0.459 436 C N 2.061 121.305 119.300 -0.093 0.000 2.994 436 C HA 1.037 5.497 4.460 -0.000 0.000 0.305 436 C C 0.285 175.066 174.990 -0.348 0.000 1.251 436 C CA -0.534 58.322 59.018 -0.271 0.000 1.478 436 C CB 0.866 28.355 27.740 -0.417 0.000 1.922 436 C HN 1.158 nan 8.230 nan 0.000 0.472 437 G N 2.296 110.866 108.800 -0.384 0.000 2.513 437 G HA2 0.741 4.701 3.960 -0.000 0.000 0.317 437 G HA3 0.741 4.701 3.960 -0.000 0.000 0.317 437 G C -1.189 173.284 174.900 -0.713 0.000 1.277 437 G CA -0.717 44.116 45.100 -0.445 0.000 0.955 437 G HN 0.879 nan 8.290 nan 0.000 0.484 438 M N 1.578 120.422 119.600 -1.260 0.000 2.386 438 M HA 0.531 5.011 4.480 -0.000 0.000 0.293 438 M C -0.535 174.913 176.300 -1.421 0.000 1.120 438 M CA -0.717 53.822 55.300 -1.269 0.000 0.909 438 M CB 3.466 35.116 32.600 -1.583 0.000 1.661 438 M HN 0.499 nan 8.290 nan 0.000 0.452 439 R N 2.082 122.220 120.500 -0.603 0.000 2.533 439 R HA 0.745 5.085 4.340 -0.000 0.000 0.288 439 R C -2.346 174.039 176.300 0.142 0.000 1.039 439 R CA -0.536 55.512 56.100 -0.086 0.000 0.909 439 R CB 2.387 32.740 30.300 0.088 0.000 1.195 439 R HN 0.647 nan 8.270 nan 0.000 0.438 440 V N 6.349 126.370 119.914 0.178 0.000 2.540 440 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 440 V C -1.450 174.424 176.094 -0.367 0.000 1.035 440 V CA -0.855 61.350 62.300 -0.159 0.000 0.873 440 V CB 1.753 33.261 31.823 -0.525 0.000 0.992 440 V HN 0.718 nan 8.190 nan 0.000 0.428 441 L N 7.527 128.530 121.223 -0.366 0.000 2.325 441 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 441 L C -1.052 175.601 176.870 -0.362 0.000 1.004 441 L CA 0.137 54.775 54.840 -0.338 0.000 0.823 441 L CB 1.293 43.257 42.059 -0.157 0.000 1.236 441 L HN 0.585 nan 8.230 nan 0.000 0.415 442 F N 2.538 122.444 119.950 -0.075 0.000 2.377 442 F HA 0.448 4.974 4.527 -0.000 0.000 0.328 442 F C 0.667 176.432 175.800 -0.057 0.000 1.094 442 F CA -0.791 57.175 58.000 -0.057 0.000 1.093 442 F CB 0.791 39.764 39.000 -0.045 0.000 1.214 442 F HN 0.401 nan 8.300 nan 0.000 0.518 443 Q N 2.790 122.690 119.800 0.167 0.000 2.304 443 Q HA 0.043 4.383 4.340 -0.000 0.000 0.301 443 Q C -2.252 173.789 176.000 0.068 0.000 1.063 443 Q CA -1.550 54.296 55.803 0.071 0.000 0.947 443 Q CB -0.177 28.577 28.738 0.027 0.000 1.201 443 Q HN 0.158 nan 8.270 nan 0.000 0.389 444 P HA -0.137 nan 4.420 nan 0.000 0.255 444 P C 0.736 178.049 177.300 0.022 0.000 1.151 444 P CA 1.483 64.597 63.100 0.024 0.000 0.767 444 P CB -0.107 31.600 31.700 0.011 0.000 0.736 445 G N 2.351 111.164 108.800 0.022 0.000 2.189 445 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 445 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 445 G C 0.423 175.315 174.900 -0.013 0.000 0.975 445 G CA 0.576 45.681 45.100 0.008 0.000 0.644 445 G HN 0.847 nan 8.290 nan 0.000 0.537 446 S N -1.202 114.486 115.700 -0.021 0.000 2.745 446 S HA 0.783 5.253 4.470 -0.000 0.000 0.292 446 S C 0.966 175.416 174.600 -0.250 0.000 1.127 446 S CA -0.167 57.996 58.200 -0.061 0.000 1.007 446 S CB 1.498 64.682 63.200 -0.026 0.000 1.165 446 S HN 0.221 nan 8.310 nan 0.000 0.544 447 M N 0.529 119.976 119.600 -0.254 0.000 2.475 447 M HA 0.282 4.762 4.480 -0.000 0.000 0.283 447 M C 0.340 176.498 176.300 -0.235 0.000 1.165 447 M CA -0.014 54.971 55.300 -0.525 0.000 0.976 447 M CB 0.305 32.815 32.600 -0.151 0.000 1.428 447 M HN 0.680 nan 8.290 nan 0.000 0.495 448 Q N 1.551 121.245 119.800 -0.177 0.000 2.278 448 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 448 Q C -0.878 175.254 176.000 0.220 0.000 0.928 448 Q CA -0.370 55.286 55.803 -0.244 0.000 0.932 448 Q CB 1.804 30.186 28.738 -0.592 0.000 1.221 448 Q HN 0.066 nan 8.270 nan 0.000 0.434 449 V N 5.262 125.325 119.914 0.249 0.000 2.521 449 V HA 0.002 4.122 4.120 -0.000 0.000 0.286 449 V C 0.984 177.128 176.094 0.082 0.000 1.034 449 V CA 0.584 63.018 62.300 0.223 0.000 1.045 449 V CB 1.158 33.144 31.823 0.272 0.000 0.974 449 V HN 0.857 nan 8.190 nan 0.000 0.480 450 K N 3.497 123.912 120.400 0.026 0.000 2.306 450 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 450 K C 0.370 176.972 176.600 0.003 0.000 1.083 450 K CA 0.321 56.615 56.287 0.011 0.000 0.959 450 K CB 0.604 33.106 32.500 0.004 0.000 0.994 450 K HN 0.781 nan 8.250 nan 0.000 0.492 451 E N 0.483 120.667 120.200 -0.028 0.000 2.293 451 E HA 0.392 4.742 4.350 -0.000 0.000 0.270 451 E C -1.924 174.676 176.600 0.000 0.000 0.879 451 E CA -0.790 55.607 56.400 -0.006 0.000 0.756 451 E CB 2.567 32.260 29.700 -0.012 0.000 1.208 451 E HN 0.010 nan 8.360 nan 0.000 0.428 452 L N 1.744 123.000 121.223 0.054 0.000 2.505 452 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 452 L C -1.979 174.947 176.870 0.094 0.000 0.954 452 L CA -0.249 54.658 54.840 0.112 0.000 0.852 452 L CB 1.908 44.084 42.059 0.195 0.000 1.282 452 L HN 0.639 nan 8.230 nan 0.000 0.403 453 A N 5.884 128.748 122.820 0.075 0.000 2.375 453 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 453 A C -1.736 175.821 177.584 -0.045 0.000 1.066 453 A CA -0.352 51.702 52.037 0.028 0.000 0.722 453 A CB 1.048 20.067 19.000 0.033 0.000 1.206 453 A HN 0.626 nan 8.150 nan 0.000 0.435 454 L N 2.217 123.418 121.223 -0.037 0.000 2.342 454 L HA 0.482 4.821 4.340 -0.000 0.000 0.276 454 L C -0.895 175.876 176.870 -0.165 0.000 0.997 454 L CA -0.411 54.344 54.840 -0.142 0.000 0.838 454 L CB 1.568 43.624 42.059 -0.005 0.000 1.224 454 L HN 0.680 nan 8.230 nan 0.000 0.416 455 C N 2.409 121.519 119.300 -0.317 0.000 2.417 455 C HA 0.676 5.136 4.460 -0.000 0.000 0.324 455 C C -0.472 174.301 174.990 -0.361 0.000 1.240 455 C CA -0.898 58.010 59.018 -0.185 0.000 1.632 455 C CB 0.848 28.561 27.740 -0.045 0.000 2.241 455 C HN 0.545 nan 8.230 nan 0.000 0.499 456 Y N 0.548 120.863 120.300 0.025 0.000 2.499 456 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 456 Y C 0.680 176.587 175.900 0.012 0.000 0.987 456 Y CA -0.197 57.921 58.100 0.030 0.000 1.044 456 Y CB 1.915 40.401 38.460 0.043 0.000 1.245 456 Y HN 0.842 nan 8.280 nan 0.000 0.461 457 G N -0.458 108.446 108.800 0.174 0.000 2.489 457 G HA2 0.475 4.434 3.960 -0.000 0.000 0.327 457 G HA3 0.475 4.434 3.960 -0.000 0.000 0.327 457 G C 0.415 175.389 174.900 0.122 0.000 1.189 457 G CA -0.602 44.557 45.100 0.098 0.000 0.962 457 G HN 1.264 nan 8.290 nan 0.000 0.486 458 G N -0.455 108.388 108.800 0.072 0.000 2.137 458 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.237 458 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.237 458 G C 0.749 175.666 174.900 0.028 0.000 1.002 458 G CA 0.755 45.889 45.100 0.056 0.000 0.702 458 G HN 0.523 nan 8.290 nan 0.000 0.515 459 M N -1.082 118.533 119.600 0.025 0.000 2.260 459 M HA 0.621 5.101 4.480 -0.000 0.000 0.326 459 M C 0.823 177.118 176.300 -0.009 0.000 0.930 459 M CA 0.853 56.143 55.300 -0.017 0.000 1.051 459 M CB 0.381 32.949 32.600 -0.053 0.000 1.748 459 M HN 1.205 nan 8.290 nan 0.000 0.606 460 A N 0.786 123.613 122.820 0.011 0.000 2.573 460 A HA 0.493 4.813 4.320 -0.000 0.000 0.310 460 A C -1.107 176.493 177.584 0.026 0.000 1.142 460 A CA -0.272 51.773 52.037 0.013 0.000 0.620 460 A CB -0.045 18.971 19.000 0.028 0.000 1.382 460 A HN 0.251 nan 8.150 nan 0.000 0.545 461 D N -0.109 120.314 120.400 0.039 0.000 2.352 461 D HA 0.343 4.983 4.640 -0.000 0.000 0.236 461 D C 0.391 176.795 176.300 0.174 0.000 1.148 461 D CA 0.254 54.305 54.000 0.085 0.000 0.844 461 D CB -0.166 40.648 40.800 0.023 0.000 0.933 461 D HN 0.740 nan 8.370 nan 0.000 0.507 462 R N -2.872 117.683 120.500 0.092 0.000 2.829 462 R HA 0.272 4.612 4.340 -0.000 0.000 0.283 462 R C -1.473 174.815 176.300 -0.020 0.000 1.013 462 R CA -0.889 55.230 56.100 0.032 0.000 0.848 462 R CB -0.316 30.036 30.300 0.086 0.000 1.291 462 R HN -0.142 nan 8.270 nan 0.000 0.496 463 T N 2.746 117.198 114.554 -0.170 0.000 2.831 463 T HA 0.285 4.635 4.350 -0.000 0.000 0.291 463 T C 0.589 175.326 174.700 0.062 0.000 0.981 463 T CA 0.178 62.207 62.100 -0.119 0.000 1.174 463 T CB -0.509 68.150 68.868 -0.348 0.000 0.929 463 T HN 0.395 nan 8.240 nan 0.000 0.532 464 I N -0.520 120.118 120.570 0.114 0.000 2.957 464 I HA 0.829 4.999 4.170 -0.000 0.000 0.310 464 I C -0.150 176.066 176.117 0.164 0.000 1.063 464 I CA -1.058 60.334 61.300 0.153 0.000 1.033 464 I CB 2.378 40.451 38.000 0.121 0.000 1.230 464 I HN 0.417 nan 8.210 nan 0.000 0.447 465 S N 2.199 117.981 115.700 0.137 0.000 2.472 465 S HA 0.716 5.186 4.470 -0.000 0.000 0.303 465 S C 0.117 174.753 174.600 0.060 0.000 1.099 465 S CA -0.544 57.716 58.200 0.101 0.000 1.077 465 S CB 1.490 64.745 63.200 0.091 0.000 1.031 465 S HN 0.912 nan 8.310 nan 0.000 0.487 466 A N 6.108 128.985 122.820 0.095 0.000 3.051 466 A HA 0.306 4.626 4.320 -0.000 0.000 0.257 466 A C 1.259 178.851 177.584 0.014 0.000 1.785 466 A CA -0.207 51.873 52.037 0.071 0.000 1.420 466 A CB -0.937 18.144 19.000 0.135 0.000 1.063 466 A HN 0.936 nan 8.150 nan 0.000 0.630 467 L N 0.105 121.310 121.223 -0.031 0.000 1.961 467 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 467 L C 2.670 179.525 176.870 -0.026 0.000 1.072 467 L CA 2.130 56.938 54.840 -0.053 0.000 0.749 467 L CB -0.378 41.592 42.059 -0.148 0.000 0.889 467 L HN 0.733 nan 8.230 nan 0.000 0.432 468 K N -0.456 119.926 120.400 -0.030 0.000 2.074 468 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 468 K C 1.924 178.517 176.600 -0.012 0.000 1.048 468 K CA 2.185 58.461 56.287 -0.017 0.000 0.926 468 K CB -0.137 32.351 32.500 -0.020 0.000 0.713 468 K HN 0.259 nan 8.250 nan 0.000 0.444 469 T N 0.217 114.761 114.554 -0.018 0.000 2.652 469 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 469 T C 1.978 176.671 174.700 -0.012 0.000 1.039 469 T CA 2.184 64.266 62.100 -0.029 0.000 1.153 469 T CB -0.724 68.114 68.868 -0.050 0.000 0.863 469 T HN 0.637 nan 8.240 nan 0.000 0.428 470 T N 0.096 114.654 114.554 0.008 0.000 2.867 470 T HA -0.094 4.255 4.350 -0.000 0.000 0.268 470 T C 2.021 176.751 174.700 0.049 0.000 1.057 470 T CA 1.091 63.216 62.100 0.041 0.000 1.136 470 T CB -0.340 68.563 68.868 0.058 0.000 0.874 470 T HN 0.110 nan 8.240 nan 0.000 0.466 471 Q N 1.729 121.548 119.800 0.032 0.000 2.061 471 Q HA -0.029 4.310 4.340 -0.000 0.000 0.204 471 Q C 2.239 178.262 176.000 0.037 0.000 0.984 471 Q CA 1.645 57.467 55.803 0.033 0.000 0.846 471 Q CB -0.470 28.280 28.738 0.021 0.000 0.902 471 Q HN 0.616 nan 8.270 nan 0.000 0.421 472 K N -0.596 119.821 120.400 0.029 0.000 2.442 472 K HA -0.132 4.188 4.320 -0.000 0.000 0.198 472 K C 0.738 177.367 176.600 0.048 0.000 1.044 472 K CA 0.899 57.203 56.287 0.030 0.000 0.948 472 K CB 0.296 32.803 32.500 0.013 0.000 0.762 472 K HN 0.213 nan 8.250 nan 0.000 0.472 473 Q N 0.239 120.077 119.800 0.064 0.000 2.247 473 Q HA 0.175 4.515 4.340 -0.000 0.000 0.211 473 Q C 0.153 176.224 176.000 0.117 0.000 0.861 473 Q CA -0.035 55.829 55.803 0.100 0.000 0.949 473 Q CB 0.465 29.280 28.738 0.128 0.000 1.115 473 Q HN 0.278 nan 8.270 nan 0.000 0.507 474 L N 2.189 123.464 121.223 0.087 0.000 2.499 474 L HA -0.057 4.283 4.340 -0.000 0.000 0.273 474 L C 1.056 177.965 176.870 0.065 0.000 1.195 474 L CA 0.640 55.525 54.840 0.075 0.000 0.882 474 L CB 0.033 42.126 42.059 0.055 0.000 1.133 474 L HN 0.370 nan 8.230 nan 0.000 0.483 475 S N 0.659 116.386 115.700 0.046 0.000 3.358 475 S HA -0.232 4.238 4.470 -0.000 0.000 0.309 475 S C 0.111 174.700 174.600 -0.019 0.000 1.247 475 S CA 1.296 59.490 58.200 -0.009 0.000 0.961 475 S CB -1.338 61.863 63.200 0.002 0.000 1.074 475 S HN 0.730 nan 8.310 nan 0.000 0.625 476 K N 0.427 120.870 120.400 0.073 0.000 2.098 476 K HA 0.755 5.075 4.320 -0.000 0.000 0.257 476 K C -0.058 176.640 176.600 0.163 0.000 0.999 476 K CA -0.517 55.870 56.287 0.167 0.000 0.924 476 K CB 0.216 32.831 32.500 0.191 0.000 1.028 476 K HN 0.249 nan 8.250 nan 0.000 0.466 477 F N 1.211 121.285 119.950 0.207 0.000 2.385 477 F HA 0.202 4.729 4.527 -0.000 0.000 0.336 477 F C 0.275 176.268 175.800 0.321 0.000 1.100 477 F CA -0.362 57.783 58.000 0.243 0.000 1.116 477 F CB 0.780 39.870 39.000 0.149 0.000 1.166 477 F HN 0.391 nan 8.300 nan 0.000 0.511 478 W N 7.106 128.608 121.300 0.336 0.000 2.351 478 W HA 0.116 4.776 4.660 -0.000 0.000 0.421 478 W C -0.823 175.872 176.519 0.294 0.000 1.000 478 W CA -0.069 57.471 57.345 0.325 0.000 1.610 478 W CB -0.316 29.275 29.460 0.219 0.000 1.700 478 W HN 0.760 nan 8.180 nan 0.000 0.351 479 N N 0.508 119.349 118.700 0.234 0.000 3.106 479 N HA 0.061 4.800 4.740 -0.000 0.000 0.253 479 N C 0.514 176.133 175.510 0.181 0.000 1.506 479 N CA -0.523 52.673 53.050 0.243 0.000 0.876 479 N CB 0.417 39.011 38.487 0.178 0.000 1.452 479 N HN 0.020 nan 8.380 nan 0.000 0.542 480 E N 0.487 120.781 120.200 0.157 0.000 2.149 480 E HA -0.376 3.974 4.350 -0.000 0.000 0.215 480 E C 1.396 177.962 176.600 -0.056 0.000 1.055 480 E CA 2.705 59.122 56.400 0.028 0.000 0.870 480 E CB -0.105 29.623 29.700 0.047 0.000 0.764 480 E HN 0.643 nan 8.360 nan 0.000 0.463 481 K N 0.090 120.486 120.400 -0.008 0.000 2.063 481 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 481 K C 2.283 178.861 176.600 -0.038 0.000 1.048 481 K CA 1.668 57.946 56.287 -0.015 0.000 0.928 481 K CB -0.605 31.908 32.500 0.021 0.000 0.713 481 K HN 0.347 nan 8.250 nan 0.000 0.442 482 L N 0.265 121.469 121.223 -0.031 0.000 2.046 482 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 482 L C 2.172 178.966 176.870 -0.127 0.000 1.077 482 L CA 1.226 56.038 54.840 -0.047 0.000 0.747 482 L CB -0.480 41.572 42.059 -0.011 0.000 0.896 482 L HN 0.352 nan 8.230 nan 0.000 0.432 483 L N 0.106 121.166 121.223 -0.271 0.000 1.971 483 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 483 L C 2.587 179.375 176.870 -0.137 0.000 1.072 483 L CA 2.267 56.940 54.840 -0.278 0.000 0.758 483 L CB -0.954 40.716 42.059 -0.649 0.000 0.889 483 L HN 0.436 nan 8.230 nan 0.000 0.433 484 Q N -0.292 119.426 119.800 -0.137 0.000 2.061 484 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 484 Q C 1.869 177.818 176.000 -0.085 0.000 0.984 484 Q CA 2.256 58.000 55.803 -0.099 0.000 0.846 484 Q CB -0.480 28.210 28.738 -0.080 0.000 0.902 484 Q HN 0.658 nan 8.270 nan 0.000 0.421 485 D N -1.023 119.331 120.400 -0.077 0.000 2.084 485 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 485 D C 1.939 178.176 176.300 -0.106 0.000 0.990 485 D CA 1.392 55.350 54.000 -0.069 0.000 0.826 485 D CB -0.484 40.292 40.800 -0.040 0.000 0.971 485 D HN 0.128 nan 8.370 nan 0.000 0.453 486 V N 0.556 120.373 119.914 -0.161 0.000 2.332 486 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 486 V C 2.602 178.547 176.094 -0.248 0.000 1.055 486 V CA 1.451 63.577 62.300 -0.291 0.000 1.038 486 V CB -0.411 31.014 31.823 -0.664 0.000 0.651 486 V HN 0.328 nan 8.190 nan 0.000 0.450 487 C N -0.179 119.020 119.300 -0.168 0.000 2.446 487 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 487 C C 3.066 177.999 174.990 -0.096 0.000 1.275 487 C CA 0.529 59.486 59.018 -0.102 0.000 1.727 487 C CB -1.338 26.370 27.740 -0.054 0.000 2.010 487 C HN 0.637 nan 8.230 nan 0.000 0.486 488 A N 0.943 123.710 122.820 -0.089 0.000 1.940 488 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 488 A C 2.357 179.896 177.584 -0.075 0.000 1.176 488 A CA 2.230 54.222 52.037 -0.074 0.000 0.631 488 A CB -1.190 17.772 19.000 -0.063 0.000 0.814 488 A HN 0.565 nan 8.150 nan 0.000 0.446 489 G N -0.287 108.461 108.800 -0.087 0.000 2.404 489 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 489 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 489 G C 1.555 176.405 174.900 -0.084 0.000 1.174 489 G CA 0.932 45.984 45.100 -0.080 0.000 0.780 489 G HN 0.427 nan 8.290 nan 0.000 0.537 490 L N 0.848 122.008 121.223 -0.106 0.000 2.042 490 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 490 L C 3.395 180.194 176.870 -0.118 0.000 1.076 490 L CA 1.121 55.896 54.840 -0.110 0.000 0.749 490 L CB -0.426 41.566 42.059 -0.112 0.000 0.893 490 L HN 0.303 nan 8.230 nan 0.000 0.432 491 A N -0.681 122.077 122.820 -0.103 0.000 1.972 491 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 491 A C 2.296 179.832 177.584 -0.080 0.000 1.169 491 A CA 1.785 53.765 52.037 -0.094 0.000 0.635 491 A CB -0.380 18.571 19.000 -0.081 0.000 0.810 491 A HN 0.489 nan 8.150 nan 0.000 0.446 492 E N -0.662 119.496 120.200 -0.070 0.000 2.033 492 E HA -0.163 4.187 4.350 -0.000 0.000 0.189 492 E C 2.073 178.640 176.600 -0.055 0.000 0.979 492 E CA 0.997 57.363 56.400 -0.056 0.000 0.802 492 E CB -0.140 29.531 29.700 -0.047 0.000 0.763 492 E HN 0.736 nan 8.360 nan 0.000 0.449 493 E N 0.256 120.421 120.200 -0.057 0.000 2.107 493 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 493 E C 1.742 178.308 176.600 -0.057 0.000 0.982 493 E CA 0.584 56.955 56.400 -0.048 0.000 0.809 493 E CB 0.112 29.788 29.700 -0.040 0.000 0.756 493 E HN 0.258 nan 8.360 nan 0.000 0.459 494 L N 1.876 123.045 121.223 -0.089 0.000 2.629 494 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 494 L C 0.739 177.544 176.870 -0.108 0.000 1.151 494 L CA -0.419 54.350 54.840 -0.117 0.000 0.924 494 L CB 0.006 41.932 42.059 -0.222 0.000 1.137 494 L HN 0.033 nan 8.230 nan 0.000 0.457 495 S N 0.997 116.647 115.700 -0.083 0.000 2.558 495 S HA 0.292 4.762 4.470 -0.000 0.000 0.288 495 S C -0.261 174.302 174.600 -0.061 0.000 1.318 495 S CA -0.309 57.848 58.200 -0.072 0.000 1.056 495 S CB 0.607 63.773 63.200 -0.056 0.000 0.853 495 S HN 0.207 nan 8.310 nan 0.000 0.505 496 L N 3.275 124.463 121.223 -0.059 0.000 2.307 496 L HA 0.413 4.753 4.340 -0.000 0.000 0.284 496 L C 0.736 177.585 176.870 -0.035 0.000 1.023 496 L CA -0.773 54.039 54.840 -0.047 0.000 0.810 496 L CB 1.813 43.842 42.059 -0.049 0.000 1.231 496 L HN 0.968 nan 8.230 nan 0.000 0.423 497 S N 2.114 117.796 115.700 -0.029 0.000 2.563 497 S HA 0.149 4.619 4.470 -0.000 0.000 0.284 497 S C -2.027 172.560 174.600 -0.021 0.000 1.331 497 S CA -0.905 57.281 58.200 -0.024 0.000 1.047 497 S CB 0.360 63.548 63.200 -0.021 0.000 0.859 497 S HN 0.475 nan 8.310 nan 0.000 0.514 498 P HA 0.154 nan 4.420 nan 0.000 0.258 498 P C -0.037 177.254 177.300 -0.014 0.000 1.403 498 P CA 0.393 63.484 63.100 -0.016 0.000 0.826 498 P CB -0.300 31.391 31.700 -0.015 0.000 1.414 499 D N -2.496 117.895 120.400 -0.015 0.000 2.602 499 D HA 0.108 4.748 4.640 -0.000 0.000 0.265 499 D C 0.240 176.529 176.300 -0.018 0.000 1.454 499 D CA -0.442 53.549 54.000 -0.015 0.000 0.795 499 D CB -0.348 40.443 40.800 -0.014 0.000 1.140 499 D HN -0.075 nan 8.370 nan 0.000 0.486 500 A N 1.858 124.666 122.820 -0.020 0.000 2.586 500 A HA 0.356 4.676 4.320 -0.000 0.000 0.231 500 A C -2.179 175.391 177.584 -0.024 0.000 1.055 500 A CA -0.352 51.671 52.037 -0.024 0.000 0.756 500 A CB -0.403 18.582 19.000 -0.025 0.000 0.988 500 A HN 0.096 nan 8.150 nan 0.000 0.509 501 P HA 0.385 nan 4.420 nan 0.000 0.271 501 P C 0.965 178.251 177.300 -0.023 0.000 1.216 501 P CA 1.225 64.304 63.100 -0.035 0.000 0.771 501 P CB 0.926 32.591 31.700 -0.059 0.000 0.864 502 G N 1.486 110.279 108.800 -0.012 0.000 2.284 502 G HA2 0.034 3.994 3.960 -0.000 0.000 0.216 502 G HA3 0.034 3.994 3.960 -0.000 0.000 0.216 502 G C 0.634 175.543 174.900 0.014 0.000 1.009 502 G CA 0.217 45.319 45.100 0.003 0.000 0.625 502 G HN 0.962 nan 8.290 nan 0.000 0.501 503 G N 0.024 108.829 108.800 0.008 0.000 2.564 503 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.273 503 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.273 503 G C 0.799 175.719 174.900 0.033 0.000 1.242 503 G CA 1.077 46.186 45.100 0.014 0.000 0.951 503 G HN 1.779 nan 8.290 nan 0.000 0.564 504 M N -1.004 118.627 119.600 0.050 0.000 2.576 504 M HA -0.208 4.271 4.480 -0.000 0.000 0.200 504 M C 1.479 177.831 176.300 0.086 0.000 0.487 504 M CA 0.586 55.947 55.300 0.103 0.000 0.553 504 M CB -1.227 31.484 32.600 0.185 0.000 2.042 504 M HN 0.534 nan 8.290 nan 0.000 0.758 505 I N 0.298 120.890 120.570 0.038 0.000 2.118 505 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 505 I C 2.375 178.496 176.117 0.006 0.000 1.070 505 I CA 2.520 63.824 61.300 0.007 0.000 1.327 505 I CB -1.027 36.970 38.000 -0.006 0.000 1.034 505 I HN 0.571 nan 8.210 nan 0.000 0.405 506 E N 0.159 120.379 120.200 0.033 0.000 2.072 506 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 506 E C 2.380 179.016 176.600 0.060 0.000 0.982 506 E CA 0.806 57.222 56.400 0.027 0.000 0.803 506 E CB -0.244 29.471 29.700 0.024 0.000 0.755 506 E HN 0.298 nan 8.360 nan 0.000 0.453 507 F N 2.249 122.163 119.950 -0.061 0.000 2.161 507 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 507 F C 2.238 177.982 175.800 -0.093 0.000 1.089 507 F CA 1.517 59.474 58.000 -0.072 0.000 1.282 507 F CB -0.171 38.798 39.000 -0.052 0.000 1.010 507 F HN -0.079 nan 8.300 nan 0.000 0.485 508 R N -0.156 120.237 120.500 -0.179 0.000 2.066 508 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 508 R C 2.412 178.543 176.300 -0.281 0.000 1.131 508 R CA 1.494 57.413 56.100 -0.301 0.000 0.955 508 R CB -0.498 29.711 30.300 -0.152 0.000 0.851 508 R HN 0.225 nan 8.270 nan 0.000 0.432 509 R N -0.138 120.252 120.500 -0.185 0.000 2.113 509 R HA -0.145 4.195 4.340 -0.000 0.000 0.244 509 R C 2.257 178.441 176.300 -0.192 0.000 1.142 509 R CA 2.282 58.278 56.100 -0.173 0.000 0.953 509 R CB -0.402 29.831 30.300 -0.113 0.000 0.860 509 R HN 0.207 nan 8.270 nan 0.000 0.438 510 T N 1.040 115.485 114.554 -0.181 0.000 2.788 510 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 510 T C 1.722 176.248 174.700 -0.289 0.000 1.044 510 T CA 0.915 62.912 62.100 -0.172 0.000 1.139 510 T CB -0.052 68.764 68.868 -0.087 0.000 0.867 510 T HN 0.144 nan 8.240 nan 0.000 0.454 511 L N 1.238 122.169 121.223 -0.487 0.000 2.056 511 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 511 L C 3.126 179.663 176.870 -0.554 0.000 1.078 511 L CA 1.734 56.102 54.840 -0.787 0.000 0.749 511 L CB -1.243 40.187 42.059 -1.048 0.000 0.901 511 L HN 0.471 nan 8.230 nan 0.000 0.433 512 T N -1.123 113.257 114.554 -0.290 0.000 2.665 512 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 512 T C 1.796 176.563 174.700 0.112 0.000 1.035 512 T CA 1.465 63.504 62.100 -0.101 0.000 1.151 512 T CB -0.755 67.840 68.868 -0.454 0.000 0.862 512 T HN 0.278 nan 8.240 nan 0.000 0.438 513 L N 0.758 121.986 121.223 0.007 0.000 2.072 513 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 513 L C 3.108 180.091 176.870 0.188 0.000 1.079 513 L CA 1.207 56.118 54.840 0.119 0.000 0.752 513 L CB -0.986 41.082 42.059 0.016 0.000 0.906 513 L HN 0.257 nan 8.230 nan 0.000 0.436 514 S N 0.010 115.727 115.700 0.028 0.000 2.382 514 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 514 S C 1.908 176.600 174.600 0.153 0.000 1.027 514 S CA 1.294 59.524 58.200 0.051 0.000 0.991 514 S CB -0.362 62.768 63.200 -0.118 0.000 0.823 514 S HN 0.287 nan 8.310 nan 0.000 0.469 515 F N 0.185 120.166 119.950 0.051 0.000 2.134 515 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 515 F C 2.168 178.069 175.800 0.168 0.000 1.097 515 F CA 0.823 58.792 58.000 -0.051 0.000 1.264 515 F CB -0.282 38.810 39.000 0.154 0.000 1.001 515 F HN 0.204 nan 8.300 nan 0.000 0.479 516 F N 0.445 120.653 119.950 0.429 0.000 2.102 516 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 516 F C 2.173 178.262 175.800 0.481 0.000 1.105 516 F CA 1.194 59.467 58.000 0.456 0.000 1.239 516 F CB -0.915 38.307 39.000 0.370 0.000 0.991 516 F HN -0.037 nan 8.300 nan 0.000 0.474 517 F N 1.614 121.621 119.950 0.095 0.000 2.120 517 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 517 F C 2.267 178.081 175.800 0.022 0.000 1.095 517 F CA 1.924 59.919 58.000 -0.008 0.000 1.249 517 F CB -0.731 38.289 39.000 0.035 0.000 0.995 517 F HN -0.086 nan 8.300 nan 0.000 0.480 518 K N -0.846 119.533 120.400 -0.035 0.000 2.057 518 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 518 K C 2.144 178.793 176.600 0.082 0.000 1.049 518 K CA 1.661 57.863 56.287 -0.141 0.000 0.931 518 K CB -0.818 31.474 32.500 -0.347 0.000 0.714 518 K HN 0.293 nan 8.250 nan 0.000 0.440 519 F N 1.366 121.365 119.950 0.082 0.000 2.046 519 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 519 F C 2.272 178.094 175.800 0.036 0.000 1.123 519 F CA 1.421 59.488 58.000 0.113 0.000 1.199 519 F CB -1.036 38.035 39.000 0.117 0.000 0.972 519 F HN 0.060 nan 8.300 nan 0.000 0.474 520 Y N 0.752 120.851 120.300 -0.335 0.000 2.014 520 Y HA -0.327 4.223 4.550 -0.000 0.000 0.272 520 Y C 2.411 178.257 175.900 -0.090 0.000 1.164 520 Y CA 2.471 60.443 58.100 -0.213 0.000 1.114 520 Y CB -0.885 37.248 38.460 -0.545 0.000 0.961 520 Y HN 0.134 nan 8.280 nan 0.000 0.489 521 L N -0.777 120.297 121.223 -0.249 0.000 2.081 521 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 521 L C 2.270 178.989 176.870 -0.251 0.000 1.080 521 L CA 2.140 56.782 54.840 -0.330 0.000 0.754 521 L CB -0.984 40.801 42.059 -0.457 0.000 0.893 521 L HN 0.364 nan 8.230 nan 0.000 0.433 522 T N -0.828 113.617 114.554 -0.181 0.000 2.812 522 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 522 T C 2.018 176.544 174.700 -0.290 0.000 1.042 522 T CA 0.948 62.959 62.100 -0.149 0.000 1.140 522 T CB -0.114 68.758 68.868 0.006 0.000 0.870 522 T HN 0.048 nan 8.240 nan 0.000 0.445 523 V N 1.782 121.452 119.914 -0.407 0.000 2.237 523 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 523 V C 2.547 178.303 176.094 -0.563 0.000 1.046 523 V CA 1.517 63.432 62.300 -0.641 0.000 1.007 523 V CB -0.778 30.492 31.823 -0.920 0.000 0.638 523 V HN 0.434 nan 8.190 nan 0.000 0.445 524 L N -0.096 120.909 121.223 -0.364 0.000 2.085 524 L HA -0.341 3.999 4.340 -0.000 0.000 0.218 524 L C 2.688 179.393 176.870 -0.276 0.000 1.080 524 L CA 2.361 57.029 54.840 -0.285 0.000 0.776 524 L CB -0.653 41.242 42.059 -0.274 0.000 0.891 524 L HN 0.393 nan 8.230 nan 0.000 0.437 525 K N 0.497 120.739 120.400 -0.264 0.000 2.057 525 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 525 K C 2.089 178.537 176.600 -0.253 0.000 1.050 525 K CA 1.434 57.596 56.287 -0.210 0.000 0.935 525 K CB 0.069 32.473 32.500 -0.161 0.000 0.715 525 K HN 0.277 nan 8.250 nan 0.000 0.439 526 K N 0.404 120.567 120.400 -0.395 0.000 2.148 526 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 526 K C 1.202 177.502 176.600 -0.500 0.000 1.050 526 K CA 0.441 56.430 56.287 -0.497 0.000 0.942 526 K CB -0.018 31.971 32.500 -0.852 0.000 0.724 526 K HN 0.091 nan 8.250 nan 0.000 0.446 527 L N 0.000 120.895 121.223 -0.546 0.000 2.949 527 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 527 L CA 0.000 54.642 54.840 -0.329 0.000 0.813 527 L CB 0.000 41.837 42.059 -0.371 0.000 0.961 527 L HN 0.000 nan 8.230 nan 0.000 0.502