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 3lq6_1_A DATA FIRST_RESID 228 DATA SEQUENCE RMVDLPVIQP RLCTHARWPA PVYGLLVDPS LPSNPQWQNG RVHVDGTLLG DATA SEQUENCE TTPISGSWVS CFAAEAAYEF QSGTGEVATF TLIEQDGSAY VPGDRAAPLG DATA SEQUENCE YPDFSGQLEI EVQTETTKTG DKLKVTTFEM ILGPTTNADQ APYQGRVFAS DATA SEQUENCE VTAAASLDLV DGRVRAVPRS IYGFQDTIPE YNDGLLVPLA PPIGPFLPGE DATA SEQUENCE VLLRFRTYMR QIDTADAAAE AIDCALPQEF VSWFASNAFT VQSEALLLRY DATA SEQUENCE RNTLTGQLLF ECKLYNEGYI ALSYSGSGPL TFPTDGIFEV VSWVPRLYQL DATA SEQUENCE ASVGSLATGR MLK 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 228 R HA 0.000 nan 4.340 nan 0.000 0.208 228 R C 0.000 176.443 176.300 0.239 0.000 0.893 228 R CA 0.000 56.213 56.100 0.189 0.000 0.921 228 R CB 0.000 30.374 30.300 0.124 0.000 0.687 229 M N 2.897 122.592 119.600 0.159 0.000 2.239 229 M HA 0.203 4.683 4.480 -0.001 0.000 0.348 229 M C -0.425 175.808 176.300 -0.110 0.000 1.239 229 M CA 0.164 55.518 55.300 0.090 0.000 1.114 229 M CB 1.128 33.748 32.600 0.033 0.000 1.641 229 M HN -0.013 nan 8.290 nan 0.000 0.453 230 V N 6.048 125.737 119.914 -0.375 0.000 2.557 230 V HA 0.087 4.206 4.120 -0.001 0.000 0.301 230 V C -0.123 175.649 176.094 -0.538 0.000 1.026 230 V CA 0.078 61.785 62.300 -0.990 0.000 1.137 230 V CB -0.654 30.680 31.823 -0.816 0.000 0.917 230 V HN 1.009 nan 8.190 nan 0.000 0.484 231 D N 4.333 124.510 120.400 -0.371 0.000 2.533 231 D HA 0.767 5.407 4.640 -0.001 0.000 0.247 231 D C -0.756 175.525 176.300 -0.032 0.000 1.056 231 D CA -0.843 53.096 54.000 -0.101 0.000 1.054 231 D CB 1.587 42.407 40.800 0.034 0.000 1.400 231 D HN 0.313 nan 8.370 nan 0.000 0.533 232 L N -0.590 120.482 121.223 -0.251 0.000 2.370 232 L HA 0.570 4.909 4.340 -0.001 0.000 0.266 232 L C -2.410 174.004 176.870 -0.760 0.000 1.002 232 L CA -2.086 52.354 54.840 -0.667 0.000 0.818 232 L CB 2.368 44.045 42.059 -0.636 0.000 1.325 232 L HN 0.313 nan 8.230 nan 0.000 0.418 233 P HA 0.038 nan 4.420 nan 0.000 0.271 233 P C -0.362 176.775 177.300 -0.272 0.000 1.218 233 P CA -0.343 62.307 63.100 -0.751 0.000 0.780 233 P CB 0.621 31.882 31.700 -0.732 0.000 0.901 234 V N 0.507 120.320 119.914 -0.167 0.000 2.008 234 V HA 0.370 4.489 4.120 -0.001 0.000 0.262 234 V C -0.004 176.083 176.094 -0.011 0.000 1.580 234 V CA -0.013 62.251 62.300 -0.061 0.000 1.515 234 V CB -1.424 30.356 31.823 -0.071 0.000 1.474 234 V HN 0.265 nan 8.190 nan 0.000 0.504 235 I N 2.307 122.915 120.570 0.063 0.000 2.389 235 I HA 0.388 4.558 4.170 -0.001 0.000 0.288 235 I C 0.401 176.590 176.117 0.121 0.000 0.999 235 I CA -0.506 60.834 61.300 0.067 0.000 1.129 235 I CB 1.876 39.907 38.000 0.053 0.000 1.288 235 I HN 0.443 nan 8.210 nan 0.000 0.444 236 Q N 7.134 126.980 119.800 0.077 0.000 2.361 236 Q HA 0.054 4.393 4.340 -0.001 0.000 0.276 236 Q C -1.527 174.559 176.000 0.144 0.000 1.022 236 Q CA -1.248 54.621 55.803 0.109 0.000 0.898 236 Q CB 0.640 29.410 28.738 0.053 0.000 1.246 236 Q HN 0.356 nan 8.270 nan 0.000 0.410 237 P HA -0.245 nan 4.420 nan 0.000 0.216 237 P C 0.687 178.074 177.300 0.145 0.000 1.150 237 P CA 1.519 64.776 63.100 0.261 0.000 0.843 237 P CB 0.055 31.993 31.700 0.396 0.000 0.787 238 R N -0.232 120.343 120.500 0.125 0.000 2.280 238 R HA 0.027 4.367 4.340 -0.001 0.000 0.207 238 R C 1.437 177.751 176.300 0.024 0.000 1.043 238 R CA 0.947 57.093 56.100 0.077 0.000 1.006 238 R CB -1.038 29.320 30.300 0.096 0.000 0.885 238 R HN 0.236 nan 8.270 nan 0.000 0.467 239 L N 0.312 121.549 121.223 0.024 0.000 2.607 239 L HA 0.249 4.588 4.340 -0.001 0.000 0.228 239 L C 0.359 177.214 176.870 -0.025 0.000 1.123 239 L CA -0.639 54.201 54.840 -0.001 0.000 0.890 239 L CB 0.378 42.442 42.059 0.009 0.000 1.103 239 L HN 0.146 nan 8.230 nan 0.000 0.468 240 C N 0.010 119.286 119.300 -0.040 0.000 2.362 240 C HA 0.424 4.883 4.460 -0.001 0.000 0.363 240 C C 1.050 175.991 174.990 -0.081 0.000 1.220 240 C CA -0.286 58.682 59.018 -0.084 0.000 2.379 240 C CB 1.449 29.096 27.740 -0.156 0.000 2.351 240 C HN 0.240 nan 8.230 nan 0.000 0.582 241 T N 1.194 115.697 114.554 -0.086 0.000 2.837 241 T HA 0.203 4.553 4.350 -0.001 0.000 0.285 241 T C -0.124 174.546 174.700 -0.050 0.000 0.984 241 T CA 0.034 62.104 62.100 -0.050 0.000 1.049 241 T CB 0.334 69.181 68.868 -0.035 0.000 0.947 241 T HN 0.650 nan 8.240 nan 0.000 0.472 242 H N 1.550 120.585 119.070 -0.059 0.000 2.707 242 H HA 0.332 4.887 4.556 -0.001 0.000 0.359 242 H C 0.624 175.945 175.328 -0.013 0.000 1.113 242 H CA -0.109 55.920 56.048 -0.032 0.000 1.422 242 H CB 1.065 30.836 29.762 0.015 0.000 1.443 242 H HN 0.763 nan 8.280 nan 0.000 0.591 243 A N 4.690 127.361 122.820 -0.249 0.000 2.348 243 A HA 0.119 4.439 4.320 -0.001 0.000 0.224 243 A C 1.846 179.490 177.584 0.099 0.000 1.227 243 A CA -0.032 51.968 52.037 -0.062 0.000 0.885 243 A CB 0.337 19.263 19.000 -0.123 0.000 0.933 243 A HN 0.758 nan 8.150 nan 0.000 0.506 244 R N -2.691 117.996 120.500 0.312 0.000 2.507 244 R HA 0.155 4.494 4.340 -0.001 0.000 0.230 244 R C -0.377 176.203 176.300 0.467 0.000 0.897 244 R CA -0.083 56.224 56.100 0.345 0.000 1.006 244 R CB 0.759 31.186 30.300 0.211 0.000 1.341 244 R HN 0.596 nan 8.270 nan 0.000 0.604 245 W N 3.361 124.768 121.300 0.179 0.000 2.998 245 W HA 0.376 5.036 4.660 -0.000 0.000 0.335 245 W C -2.981 173.567 176.519 0.047 0.000 1.110 245 W CA -2.216 55.143 57.345 0.024 0.000 1.230 245 W CB 2.148 31.475 29.460 -0.221 0.000 1.405 245 W HN -0.270 nan 8.180 nan 0.000 0.493 246 P HA 0.268 nan 4.420 nan 0.000 0.252 246 P C -0.703 176.519 177.300 -0.130 0.000 1.727 246 P CA 0.573 63.559 63.100 -0.190 0.000 1.134 246 P CB 0.280 31.818 31.700 -0.271 0.000 1.876 247 A N 4.506 127.345 122.820 0.031 0.000 2.586 247 A HA 0.751 5.070 4.320 -0.001 0.000 0.290 247 A C -3.121 174.483 177.584 0.032 0.000 1.086 247 A CA -1.746 50.341 52.037 0.083 0.000 0.665 247 A CB 0.616 19.769 19.000 0.254 0.000 1.279 247 A HN 0.076 nan 8.150 nan 0.000 0.423 248 P HA 0.334 nan 4.420 nan 0.000 0.272 248 P C -0.449 176.634 177.300 -0.362 0.000 1.230 248 P CA -0.205 62.748 63.100 -0.245 0.000 0.788 248 P CB 0.479 31.945 31.700 -0.390 0.000 0.949 249 V N 2.868 122.657 119.914 -0.209 0.000 2.555 249 V HA -0.023 4.096 4.120 -0.001 0.000 0.286 249 V C 0.486 176.439 176.094 -0.235 0.000 1.044 249 V CA 0.868 63.121 62.300 -0.078 0.000 1.026 249 V CB -0.386 31.486 31.823 0.081 0.000 0.981 249 V HN 0.561 nan 8.190 nan 0.000 0.480 250 Y N 2.643 123.043 120.300 0.165 0.000 2.535 250 Y HA 0.490 5.038 4.550 -0.003 0.000 0.264 250 Y C 1.290 177.290 175.900 0.166 0.000 1.087 250 Y CA 0.374 58.580 58.100 0.176 0.000 1.285 250 Y CB 0.520 39.143 38.460 0.272 0.000 1.200 250 Y HN 0.693 nan 8.280 nan 0.000 0.514 251 G N -0.128 108.834 108.800 0.270 0.000 2.605 251 G HA2 0.580 4.540 3.960 -0.001 0.000 0.296 251 G HA3 0.580 4.540 3.960 -0.001 0.000 0.296 251 G C -2.289 172.670 174.900 0.099 0.000 1.304 251 G CA -0.628 44.583 45.100 0.186 0.000 0.941 251 G HN -0.091 nan 8.290 nan 0.000 0.475 252 L N 0.851 122.111 121.223 0.061 0.000 2.505 252 L HA 0.870 5.209 4.340 -0.001 0.000 0.266 252 L C -0.808 176.112 176.870 0.082 0.000 0.954 252 L CA -0.650 54.174 54.840 -0.026 0.000 0.852 252 L CB 1.599 43.659 42.059 0.002 0.000 1.282 252 L HN 0.883 nan 8.230 nan 0.000 0.403 253 L N 3.826 125.078 121.223 0.049 0.000 2.838 253 L HA 0.971 5.310 4.340 -0.001 0.000 0.266 253 L C -1.613 175.280 176.870 0.038 0.000 1.040 253 L CA -0.998 53.841 54.840 -0.001 0.000 0.906 253 L CB 1.940 43.942 42.059 -0.095 0.000 1.501 253 L HN 0.489 nan 8.230 nan 0.000 0.407 254 V N -1.720 118.159 119.914 -0.058 0.000 2.960 254 V HA 0.898 5.017 4.120 -0.001 0.000 0.315 254 V C -1.571 174.476 176.094 -0.078 0.000 1.087 254 V CA -0.212 62.057 62.300 -0.050 0.000 0.982 254 V CB 1.790 33.575 31.823 -0.063 0.000 1.039 254 V HN 0.927 nan 8.190 nan 0.000 0.437 255 D N 2.176 122.576 120.400 0.000 0.000 2.966 255 D HA 0.546 5.185 4.640 -0.001 0.000 0.222 255 D C -2.491 173.838 176.300 0.049 0.000 1.292 255 D CA -1.315 52.705 54.000 0.035 0.000 0.907 255 D CB 2.990 43.803 40.800 0.022 0.000 1.621 255 D HN 0.393 nan 8.370 nan 0.000 0.557 256 P HA 0.059 nan 4.420 nan 0.000 0.245 256 P C 1.019 178.325 177.300 0.010 0.000 1.199 256 P CA 0.192 63.311 63.100 0.033 0.000 0.807 256 P CB 0.323 32.050 31.700 0.045 0.000 1.002 257 S N -0.479 115.235 115.700 0.023 0.000 2.453 257 S HA -0.007 4.462 4.470 -0.001 0.000 0.231 257 S C 1.014 175.620 174.600 0.010 0.000 1.005 257 S CA 0.176 58.383 58.200 0.012 0.000 0.949 257 S CB -1.226 61.984 63.200 0.016 0.000 0.774 257 S HN 0.022 nan 8.310 nan 0.000 0.510 258 L N 1.650 122.883 121.223 0.017 0.000 2.466 258 L HA 0.403 4.742 4.340 -0.001 0.000 0.257 258 L C -2.225 174.643 176.870 -0.003 0.000 1.189 258 L CA -2.449 52.406 54.840 0.025 0.000 0.813 258 L CB -0.373 41.723 42.059 0.061 0.000 1.118 258 L HN 0.003 nan 8.230 nan 0.000 0.471 259 P HA 0.020 nan 4.420 nan 0.000 0.262 259 P C -0.094 177.160 177.300 -0.077 0.000 1.182 259 P CA 0.270 63.347 63.100 -0.037 0.000 0.761 259 P CB 0.635 32.314 31.700 -0.036 0.000 0.795 260 S N 1.336 116.984 115.700 -0.086 0.000 2.470 260 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 260 S C 0.666 175.207 174.600 -0.099 0.000 1.006 260 S CA 0.742 58.867 58.200 -0.124 0.000 0.934 260 S CB -0.252 62.889 63.200 -0.098 0.000 0.778 260 S HN 0.524 nan 8.310 nan 0.000 0.517 261 N N 1.967 120.604 118.700 -0.106 0.000 2.765 261 N HA 0.248 4.988 4.740 -0.001 0.000 0.277 261 N C -3.097 172.261 175.510 -0.253 0.000 1.750 261 N CA -0.865 52.108 53.050 -0.128 0.000 0.827 261 N CB 1.220 39.658 38.487 -0.081 0.000 1.200 261 N HN 0.272 nan 8.380 nan 0.000 0.494 262 P HA 0.045 nan 4.420 nan 0.000 0.272 262 P C 0.023 177.004 177.300 -0.532 0.000 1.223 262 P CA -0.020 62.693 63.100 -0.645 0.000 0.784 262 P CB 1.488 32.299 31.700 -1.482 0.000 0.923 263 Q N 1.001 120.633 119.800 -0.281 0.000 2.212 263 Q HA 0.082 4.421 4.340 -0.001 0.000 0.213 263 Q C -0.237 175.852 176.000 0.148 0.000 0.874 263 Q CA -0.508 55.261 55.803 -0.057 0.000 0.965 263 Q CB 0.038 28.782 28.738 0.010 0.000 1.074 263 Q HN 0.383 nan 8.270 nan 0.000 0.473 264 W N 0.984 122.367 121.300 0.139 0.000 2.480 264 W HA -0.102 4.559 4.660 0.001 0.000 0.337 264 W C 1.018 177.638 176.519 0.169 0.000 1.201 264 W CA 0.107 57.561 57.345 0.182 0.000 1.309 264 W CB 0.244 29.819 29.460 0.192 0.000 1.168 264 W HN 0.344 nan 8.180 nan 0.000 0.566 265 Q N 1.197 121.250 119.800 0.422 0.000 2.378 265 Q HA 0.057 4.396 4.340 -0.001 0.000 0.216 265 Q C 0.311 176.457 176.000 0.244 0.000 0.892 265 Q CA 0.543 56.514 55.803 0.279 0.000 0.931 265 Q CB 0.245 29.129 28.738 0.244 0.000 1.086 265 Q HN 0.429 nan 8.270 nan 0.000 0.528 266 N N -0.339 118.525 118.700 0.275 0.000 2.459 266 N HA 0.368 5.107 4.740 -0.001 0.000 0.288 266 N C 0.505 176.138 175.510 0.206 0.000 1.186 266 N CA 0.526 53.706 53.050 0.216 0.000 0.917 266 N CB 1.422 40.037 38.487 0.213 0.000 1.219 266 N HN 0.165 nan 8.380 nan 0.000 0.525 267 G N 0.471 109.363 108.800 0.152 0.000 2.160 267 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.251 267 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.251 267 G C -0.391 174.627 174.900 0.197 0.000 1.008 267 G CA 0.056 45.238 45.100 0.136 0.000 0.724 267 G HN 0.400 nan 8.290 nan 0.000 0.514 268 R N -0.449 120.164 120.500 0.189 0.000 2.360 268 R HA 0.728 5.068 4.340 -0.001 0.000 0.318 268 R C -0.764 175.622 176.300 0.143 0.000 0.950 268 R CA -0.618 55.599 56.100 0.195 0.000 0.837 268 R CB 1.879 32.289 30.300 0.182 0.000 1.165 268 R HN 0.517 nan 8.270 nan 0.000 0.458 269 V N 3.174 123.193 119.914 0.174 0.000 3.012 269 V HA 0.372 4.492 4.120 -0.001 0.000 0.307 269 V C -0.700 175.512 176.094 0.197 0.000 1.166 269 V CA -0.747 61.637 62.300 0.140 0.000 0.974 269 V CB 2.506 34.450 31.823 0.202 0.000 1.040 269 V HN 0.877 nan 8.190 nan 0.000 0.428 270 H N 2.837 121.928 119.070 0.035 0.000 2.547 270 H HA 0.321 4.876 4.556 -0.001 0.000 0.362 270 H C 0.884 176.107 175.328 -0.174 0.000 1.181 270 H CA -0.281 55.741 56.048 -0.043 0.000 1.376 270 H CB 2.034 31.794 29.762 -0.004 0.000 1.488 270 H HN 0.493 nan 8.280 nan 0.000 0.583 271 V N 1.178 120.971 119.914 -0.202 0.000 2.568 271 V HA -0.262 3.857 4.120 -0.001 0.000 0.253 271 V C 1.659 177.748 176.094 -0.009 0.000 1.072 271 V CA 2.193 64.203 62.300 -0.484 0.000 1.084 271 V CB -0.510 31.102 31.823 -0.352 0.000 0.676 271 V HN 0.838 nan 8.190 nan 0.000 0.469 272 D N -0.098 120.364 120.400 0.103 0.000 2.349 272 D HA 0.152 4.791 4.640 -0.001 0.000 0.224 272 D C 1.533 177.916 176.300 0.138 0.000 1.029 272 D CA 0.914 55.012 54.000 0.162 0.000 0.879 272 D CB 0.066 40.939 40.800 0.122 0.000 0.906 272 D HN 0.461 nan 8.370 nan 0.000 0.528 273 G N -0.649 108.243 108.800 0.154 0.000 2.157 273 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.239 273 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.239 273 G C 0.247 175.185 174.900 0.062 0.000 0.982 273 G CA 0.152 45.325 45.100 0.121 0.000 0.650 273 G HN 0.406 nan 8.290 nan 0.000 0.527 274 T N 2.257 116.841 114.554 0.049 0.000 2.751 274 T HA 0.482 4.831 4.350 -0.001 0.000 0.290 274 T C 0.946 175.587 174.700 -0.097 0.000 0.919 274 T CA 0.039 62.112 62.100 -0.044 0.000 1.136 274 T CB 0.789 69.598 68.868 -0.098 0.000 0.875 274 T HN 0.358 nan 8.240 nan 0.000 0.532 275 L N 4.412 125.604 121.223 -0.050 0.000 2.397 275 L HA 0.457 4.796 4.340 -0.001 0.000 0.271 275 L C 0.223 177.055 176.870 -0.064 0.000 1.148 275 L CA -0.381 54.441 54.840 -0.030 0.000 0.825 275 L CB 0.337 42.395 42.059 -0.002 0.000 1.117 275 L HN 0.405 nan 8.230 nan 0.000 0.456 276 L N 1.256 122.456 121.223 -0.038 0.000 2.279 276 L HA 0.732 5.071 4.340 -0.001 0.000 0.262 276 L C 0.966 177.851 176.870 0.025 0.000 1.019 276 L CA -0.579 54.239 54.840 -0.038 0.000 0.823 276 L CB 1.517 43.544 42.059 -0.053 0.000 1.358 276 L HN 0.810 nan 8.230 nan 0.000 0.432 277 G N 0.889 109.702 108.800 0.023 0.000 2.614 277 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.303 277 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.303 277 G C 0.610 175.542 174.900 0.054 0.000 1.270 277 G CA 0.629 45.751 45.100 0.036 0.000 0.988 277 G HN 0.859 nan 8.290 nan 0.000 0.551 278 T N -2.056 112.551 114.554 0.088 0.000 3.163 278 T HA 0.434 4.783 4.350 -0.001 0.000 0.252 278 T C 0.921 175.707 174.700 0.143 0.000 1.056 278 T CA 1.082 63.255 62.100 0.122 0.000 0.947 278 T CB -0.051 68.908 68.868 0.152 0.000 1.016 278 T HN 0.752 nan 8.240 nan 0.000 0.554 279 T N 5.913 120.538 114.554 0.118 0.000 2.831 279 T HA 0.220 4.569 4.350 -0.001 0.000 0.291 279 T C -2.146 172.601 174.700 0.077 0.000 0.981 279 T CA -0.534 61.632 62.100 0.111 0.000 1.174 279 T CB 0.542 69.468 68.868 0.096 0.000 0.929 279 T HN 0.360 nan 8.240 nan 0.000 0.532 280 P HA 0.373 nan 4.420 nan 0.000 0.281 280 P C 0.765 177.997 177.300 -0.113 0.000 1.264 280 P CA -0.721 62.358 63.100 -0.036 0.000 0.824 280 P CB 0.972 32.710 31.700 0.063 0.000 1.092 281 I N -0.803 119.615 120.570 -0.254 0.000 2.353 281 I HA -0.066 4.104 4.170 -0.001 0.000 0.248 281 I C 1.468 177.461 176.117 -0.206 0.000 1.119 281 I CA 1.424 62.602 61.300 -0.204 0.000 1.417 281 I CB -1.190 36.673 38.000 -0.229 0.000 1.078 281 I HN 0.332 nan 8.210 nan 0.000 0.421 282 S N 0.767 116.258 115.700 -0.348 0.000 2.499 282 S HA 0.441 4.910 4.470 -0.001 0.000 0.279 282 S C 1.304 175.870 174.600 -0.058 0.000 1.219 282 S CA -0.184 57.880 58.200 -0.226 0.000 1.062 282 S CB 1.523 64.514 63.200 -0.348 0.000 0.978 282 S HN 0.398 nan 8.310 nan 0.000 0.489 283 G N 2.665 111.464 108.800 -0.000 0.000 2.470 283 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.220 283 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.220 283 G C 1.507 176.460 174.900 0.089 0.000 1.121 283 G CA 0.919 46.044 45.100 0.042 0.000 0.766 283 G HN 0.992 nan 8.290 nan 0.000 0.553 284 S N -0.937 114.843 115.700 0.134 0.000 2.515 284 S HA -0.060 4.410 4.470 -0.001 0.000 0.231 284 S C 1.693 176.446 174.600 0.254 0.000 0.987 284 S CA 0.538 58.835 58.200 0.162 0.000 0.936 284 S CB -0.350 62.952 63.200 0.171 0.000 0.766 284 S HN 0.467 nan 8.310 nan 0.000 0.528 285 W N 1.902 123.183 121.300 -0.032 0.000 3.003 285 W HA 0.410 5.070 4.660 -0.000 0.000 0.257 285 W C 0.269 176.774 176.519 -0.022 0.000 1.308 285 W CA -1.321 56.009 57.345 -0.024 0.000 1.529 285 W CB -0.806 28.657 29.460 0.005 0.000 1.115 285 W HN -0.011 nan 8.180 nan 0.000 0.659 286 V N 2.344 122.371 119.914 0.188 0.000 2.509 286 V HA -0.045 4.074 4.120 -0.001 0.000 0.297 286 V C 1.462 177.575 176.094 0.031 0.000 1.014 286 V CA 1.071 63.443 62.300 0.120 0.000 1.127 286 V CB 0.184 32.067 31.823 0.099 0.000 0.925 286 V HN 0.302 nan 8.190 nan 0.000 0.480 287 S N 2.234 117.971 115.700 0.063 0.000 3.445 287 S HA -0.203 4.266 4.470 -0.001 0.000 0.319 287 S C 0.255 174.780 174.600 -0.125 0.000 1.209 287 S CA 0.900 59.098 58.200 -0.004 0.000 0.934 287 S CB -1.204 62.087 63.200 0.151 0.000 0.999 287 S HN 0.884 nan 8.310 nan 0.000 0.582 288 C N 0.851 120.084 119.300 -0.111 0.000 2.505 288 C HA 1.012 5.471 4.460 -0.001 0.000 0.358 288 C C 0.023 174.951 174.990 -0.102 0.000 1.226 288 C CA -0.406 58.491 59.018 -0.201 0.000 1.900 288 C CB 1.000 28.596 27.740 -0.240 0.000 2.306 288 C HN 0.762 nan 8.230 nan 0.000 0.512 289 F N -0.874 118.910 119.950 -0.277 0.000 2.711 289 F HA 0.854 5.384 4.527 0.004 0.000 0.313 289 F C -0.579 175.041 175.800 -0.300 0.000 1.141 289 F CA -0.945 56.905 58.000 -0.251 0.000 0.941 289 F CB 0.799 39.715 39.000 -0.140 0.000 1.349 289 F HN 0.742 nan 8.300 nan 0.000 0.464 290 A N 0.985 123.803 122.820 -0.004 0.000 2.423 290 A HA 1.044 5.363 4.320 -0.001 0.000 0.304 290 A C -1.210 176.403 177.584 0.048 0.000 1.104 290 A CA -0.353 51.625 52.037 -0.099 0.000 0.757 290 A CB 1.382 20.276 19.000 -0.178 0.000 1.313 290 A HN 2.188 nan 8.150 nan 0.000 0.423 291 A N 0.401 123.233 122.820 0.019 0.000 2.586 291 A HA 0.680 4.999 4.320 -0.001 0.000 0.290 291 A C -1.334 176.295 177.584 0.076 0.000 1.086 291 A CA -0.660 51.426 52.037 0.082 0.000 0.665 291 A CB 0.768 19.890 19.000 0.202 0.000 1.279 291 A HN 0.752 nan 8.150 nan 0.000 0.423 292 E N 0.671 120.914 120.200 0.071 0.000 2.200 292 E HA 0.520 4.869 4.350 -0.001 0.000 0.283 292 E C -0.165 176.476 176.600 0.067 0.000 1.015 292 E CA -0.394 56.040 56.400 0.058 0.000 0.819 292 E CB 1.763 31.478 29.700 0.025 0.000 1.081 292 E HN 0.792 nan 8.360 nan 0.000 0.397 293 A N 2.494 125.348 122.820 0.057 0.000 2.292 293 A HA 0.727 5.046 4.320 -0.001 0.000 0.319 293 A C -0.576 176.885 177.584 -0.204 0.000 1.206 293 A CA -0.362 51.617 52.037 -0.097 0.000 0.835 293 A CB 1.152 20.148 19.000 -0.007 0.000 1.164 293 A HN 0.665 nan 8.150 nan 0.000 0.505 294 A N 1.509 124.098 122.820 -0.384 0.000 2.556 294 A HA 0.789 5.108 4.320 -0.001 0.000 0.294 294 A C -1.571 175.733 177.584 -0.467 0.000 1.091 294 A CA -0.465 51.406 52.037 -0.276 0.000 0.704 294 A CB 0.921 19.866 19.000 -0.091 0.000 1.300 294 A HN 0.770 nan 8.150 nan 0.000 0.406 295 Y N -0.110 120.185 120.300 -0.009 0.000 2.468 295 Y HA 0.684 5.232 4.550 -0.003 0.000 0.342 295 Y C 0.202 176.134 175.900 0.053 0.000 1.021 295 Y CA -0.424 57.673 58.100 -0.006 0.000 1.079 295 Y CB 2.283 40.719 38.460 -0.041 0.000 1.226 295 Y HN 0.800 nan 8.280 nan 0.000 0.460 296 E N 1.071 121.411 120.200 0.233 0.000 2.308 296 E HA 0.483 4.833 4.350 -0.001 0.000 0.275 296 E C -1.824 174.918 176.600 0.237 0.000 0.890 296 E CA -0.659 55.891 56.400 0.250 0.000 0.754 296 E CB 0.958 30.755 29.700 0.163 0.000 1.207 296 E HN 0.313 nan 8.360 nan 0.000 0.426 297 F N 1.973 121.968 119.950 0.074 0.000 2.444 297 F HA 0.431 4.958 4.527 0.001 0.000 0.331 297 F C 0.485 176.306 175.800 0.035 0.000 1.167 297 F CA 0.151 58.181 58.000 0.051 0.000 1.262 297 F CB 0.939 39.956 39.000 0.027 0.000 1.196 297 F HN 0.402 nan 8.300 nan 0.000 0.583 298 Q N -0.054 119.858 119.800 0.187 0.000 2.315 298 Q HA 0.343 4.683 4.340 -0.001 0.000 0.273 298 Q C 0.451 176.505 176.000 0.091 0.000 1.053 298 Q CA -0.342 55.525 55.803 0.108 0.000 0.817 298 Q CB 2.223 30.999 28.738 0.063 0.000 1.326 298 Q HN 0.608 nan 8.270 nan 0.000 0.423 299 S N 1.172 116.911 115.700 0.065 0.000 2.368 299 S HA -0.198 4.271 4.470 -0.001 0.000 0.226 299 S C 1.090 175.714 174.600 0.040 0.000 1.044 299 S CA 1.853 60.083 58.200 0.049 0.000 1.062 299 S CB -0.337 62.882 63.200 0.031 0.000 0.931 299 S HN 0.810 nan 8.310 nan 0.000 0.440 300 G N 0.573 109.393 108.800 0.032 0.000 2.648 300 G HA2 0.083 4.042 3.960 -0.001 0.000 0.217 300 G HA3 0.083 4.042 3.960 -0.001 0.000 0.217 300 G C 0.549 175.464 174.900 0.025 0.000 1.386 300 G CA 0.695 45.810 45.100 0.025 0.000 0.920 300 G HN 0.592 nan 8.290 nan 0.000 0.540 301 T N -0.222 114.349 114.554 0.027 0.000 2.901 301 T HA 0.510 4.859 4.350 -0.001 0.000 0.301 301 T C 0.673 175.390 174.700 0.029 0.000 1.012 301 T CA -0.015 62.101 62.100 0.026 0.000 1.135 301 T CB 1.299 70.190 68.868 0.037 0.000 0.936 301 T HN 0.475 nan 8.240 nan 0.000 0.539 302 G N 0.987 109.793 108.800 0.011 0.000 2.527 302 G HA2 0.419 4.379 3.960 -0.001 0.000 0.248 302 G HA3 0.419 4.379 3.960 -0.001 0.000 0.248 302 G C 0.067 174.956 174.900 -0.019 0.000 1.231 302 G CA -0.509 44.587 45.100 -0.007 0.000 0.838 302 G HN 1.087 nan 8.290 nan 0.000 0.570 303 E N -0.951 119.210 120.200 -0.064 0.000 2.553 303 E HA -0.196 4.154 4.350 -0.001 0.000 0.264 303 E C 0.375 177.072 176.600 0.163 0.000 1.068 303 E CA 0.424 56.782 56.400 -0.071 0.000 0.774 303 E CB -1.675 27.910 29.700 -0.192 0.000 1.349 303 E HN 0.403 nan 8.360 nan 0.000 0.404 304 V N 0.395 120.406 119.914 0.162 0.000 2.540 304 V HA 0.325 4.444 4.120 -0.001 0.000 0.297 304 V C 1.167 177.366 176.094 0.176 0.000 1.024 304 V CA 0.764 63.181 62.300 0.195 0.000 1.105 304 V CB 0.858 32.751 31.823 0.116 0.000 0.938 304 V HN 0.466 nan 8.190 nan 0.000 0.482 305 A N 4.482 127.316 122.820 0.023 0.000 2.310 305 A HA 0.659 4.978 4.320 -0.001 0.000 0.299 305 A C 0.330 177.570 177.584 -0.573 0.000 1.147 305 A CA -0.393 51.298 52.037 -0.576 0.000 0.818 305 A CB 0.541 18.873 19.000 -1.114 0.000 1.096 305 A HN 0.773 nan 8.150 nan 0.000 0.495 306 T N 2.280 116.520 114.554 -0.524 0.000 2.767 306 T HA 0.496 4.846 4.350 -0.001 0.000 0.288 306 T C -0.837 173.502 174.700 -0.602 0.000 0.963 306 T CA 0.393 62.243 62.100 -0.418 0.000 1.019 306 T CB -0.102 68.693 68.868 -0.122 0.000 0.923 306 T HN 0.349 nan 8.240 nan 0.000 0.468 307 F N 2.001 121.729 119.950 -0.371 0.000 2.347 307 F HA 0.277 4.802 4.527 -0.003 0.000 0.366 307 F C 0.953 176.587 175.800 -0.277 0.000 1.107 307 F CA -0.952 56.885 58.000 -0.272 0.000 1.058 307 F CB 1.245 40.113 39.000 -0.220 0.000 1.236 307 F HN 0.366 nan 8.300 nan 0.000 0.456 308 T N 5.697 120.241 114.554 -0.016 0.000 2.794 308 T HA 0.330 4.680 4.350 -0.001 0.000 0.304 308 T C 0.408 175.102 174.700 -0.010 0.000 0.973 308 T CA -0.466 61.605 62.100 -0.049 0.000 0.972 308 T CB -0.125 68.722 68.868 -0.035 0.000 0.952 308 T HN 0.299 nan 8.240 nan 0.000 0.509 309 L N 4.728 125.916 121.223 -0.058 0.000 2.529 309 L HA 0.315 4.654 4.340 -0.001 0.000 0.287 309 L C 0.614 177.492 176.870 0.014 0.000 1.241 309 L CA 0.073 54.868 54.840 -0.075 0.000 0.857 309 L CB -0.042 41.845 42.059 -0.287 0.000 1.113 309 L HN 0.608 nan 8.230 nan 0.000 0.504 310 I N -2.123 118.452 120.570 0.008 0.000 2.969 310 I HA 0.489 4.658 4.170 -0.001 0.000 0.307 310 I C -0.480 175.643 176.117 0.009 0.000 1.149 310 I CA -1.107 60.223 61.300 0.050 0.000 1.008 310 I CB 1.994 40.008 38.000 0.023 0.000 1.232 310 I HN 0.401 nan 8.210 nan 0.000 0.435 311 E N 2.684 122.918 120.200 0.058 0.000 2.398 311 E HA 0.039 4.389 4.350 -0.001 0.000 0.263 311 E C 0.226 176.720 176.600 -0.177 0.000 1.046 311 E CA 0.001 56.405 56.400 0.006 0.000 0.908 311 E CB 0.959 30.752 29.700 0.155 0.000 0.963 311 E HN 0.670 nan 8.360 nan 0.000 0.431 312 Q N 0.903 120.398 119.800 -0.509 0.000 2.368 312 Q HA -0.186 4.153 4.340 -0.001 0.000 0.210 312 Q C 0.838 176.506 176.000 -0.554 0.000 0.982 312 Q CA 1.390 56.692 55.803 -0.835 0.000 0.884 312 Q CB 0.030 27.724 28.738 -1.740 0.000 0.933 312 Q HN 0.448 nan 8.270 nan 0.000 0.460 313 D N -1.512 118.775 120.400 -0.188 0.000 2.328 313 D HA 0.046 4.686 4.640 -0.001 0.000 0.226 313 D C 1.111 177.435 176.300 0.039 0.000 1.066 313 D CA 0.723 54.786 54.000 0.106 0.000 0.861 313 D CB 0.121 41.133 40.800 0.352 0.000 0.912 313 D HN 0.244 nan 8.370 nan 0.000 0.521 314 G N 0.365 109.151 108.800 -0.023 0.000 2.176 314 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 314 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 314 G C 0.421 175.335 174.900 0.023 0.000 0.979 314 G CA 0.430 45.526 45.100 -0.007 0.000 0.641 314 G HN 0.820 nan 8.290 nan 0.000 0.530 315 S N 0.291 116.022 115.700 0.051 0.000 2.592 315 S HA 0.742 5.211 4.470 -0.001 0.000 0.271 315 S C 0.776 175.412 174.600 0.060 0.000 1.326 315 S CA 0.458 58.693 58.200 0.057 0.000 1.024 315 S CB 1.832 65.078 63.200 0.077 0.000 0.921 315 S HN 1.934 nan 8.310 nan 0.000 0.527 316 A N 1.828 124.673 122.820 0.043 0.000 2.531 316 A HA 0.290 4.609 4.320 -0.001 0.000 0.236 316 A C -0.324 177.302 177.584 0.070 0.000 1.062 316 A CA -0.212 51.849 52.037 0.040 0.000 0.760 316 A CB -0.481 18.520 19.000 0.001 0.000 0.995 316 A HN 0.952 nan 8.150 nan 0.000 0.501 317 Y N 2.747 123.024 120.300 -0.038 0.000 2.336 317 Y HA 0.480 5.029 4.550 -0.000 0.000 0.335 317 Y C -0.518 175.333 175.900 -0.082 0.000 1.046 317 Y CA -0.530 57.537 58.100 -0.055 0.000 1.198 317 Y CB 0.955 39.371 38.460 -0.074 0.000 1.182 317 Y HN 0.378 nan 8.280 nan 0.000 0.502 318 V N 9.226 128.664 119.914 -0.793 0.000 2.407 318 V HA 0.335 4.454 4.120 -0.001 0.000 0.291 318 V C -2.216 173.308 176.094 -0.950 0.000 1.018 318 V CA -2.089 59.808 62.300 -0.672 0.000 0.842 318 V CB 1.498 33.133 31.823 -0.314 0.000 0.996 318 V HN 0.756 nan 8.190 nan 0.000 0.426 319 P HA 0.277 nan 4.420 nan 0.000 0.261 319 P C 0.365 177.419 177.300 -0.409 0.000 1.183 319 P CA 0.733 63.315 63.100 -0.863 0.000 0.761 319 P CB 0.747 31.929 31.700 -0.864 0.000 0.785 320 G N 1.855 110.564 108.800 -0.151 0.000 3.198 320 G HA2 0.183 4.142 3.960 -0.001 0.000 0.166 320 G HA3 0.183 4.142 3.960 -0.001 0.000 0.166 320 G C -0.899 174.109 174.900 0.179 0.000 1.134 320 G CA -0.400 44.709 45.100 0.015 0.000 0.941 320 G HN 0.288 nan 8.290 nan 0.000 0.639 321 D N 1.469 121.932 120.400 0.105 0.000 2.894 321 D HA 0.302 4.942 4.640 -0.001 0.000 0.248 321 D C 0.635 176.974 176.300 0.065 0.000 1.291 321 D CA -0.034 54.011 54.000 0.075 0.000 0.840 321 D CB 0.111 40.930 40.800 0.032 0.000 1.044 321 D HN 0.523 nan 8.370 nan 0.000 0.484 322 R N -2.143 118.429 120.500 0.120 0.000 2.741 322 R HA 0.680 5.019 4.340 -0.001 0.000 0.274 322 R C -0.308 176.047 176.300 0.092 0.000 1.029 322 R CA -0.925 55.206 56.100 0.052 0.000 0.880 322 R CB 0.309 30.647 30.300 0.064 0.000 1.264 322 R HN -0.198 nan 8.270 nan 0.000 0.465 323 A N 0.053 122.801 122.820 -0.120 0.000 2.169 323 A HA 0.559 4.879 4.320 -0.001 0.000 0.212 323 A C 0.656 178.189 177.584 -0.085 0.000 1.153 323 A CA 1.121 52.935 52.037 -0.371 0.000 0.756 323 A CB -0.229 18.001 19.000 -1.283 0.000 0.813 323 A HN 1.039 nan 8.150 nan 0.000 0.471 324 A N -1.835 121.001 122.820 0.027 0.000 2.490 324 A HA 0.574 4.893 4.320 -0.001 0.000 0.292 324 A C -3.264 174.240 177.584 -0.133 0.000 1.047 324 A CA -1.118 50.843 52.037 -0.126 0.000 0.632 324 A CB -0.239 18.635 19.000 -0.210 0.000 1.323 324 A HN -0.067 nan 8.150 nan 0.000 0.448 325 P HA 0.262 nan 4.420 nan 0.000 0.265 325 P C -0.280 177.081 177.300 0.101 0.000 1.187 325 P CA 0.145 63.111 63.100 -0.224 0.000 0.766 325 P CB 0.121 31.606 31.700 -0.358 0.000 0.820 326 L N 2.157 123.512 121.223 0.221 0.000 2.615 326 L HA -0.038 4.301 4.340 -0.001 0.000 0.284 326 L C 1.833 178.915 176.870 0.353 0.000 1.237 326 L CA 1.143 56.166 54.840 0.305 0.000 0.905 326 L CB -1.055 41.264 42.059 0.432 0.000 1.149 326 L HN 0.857 nan 8.230 nan 0.000 0.499 327 G N 2.216 111.197 108.800 0.301 0.000 2.184 327 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.264 327 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.264 327 G C 0.097 175.117 174.900 0.201 0.000 0.975 327 G CA 0.091 45.352 45.100 0.268 0.000 0.642 327 G HN 0.660 nan 8.290 nan 0.000 0.536 328 Y N 2.573 122.936 120.300 0.105 0.000 2.712 328 Y HA 0.389 4.939 4.550 -0.000 0.000 0.333 328 Y C -1.534 174.405 175.900 0.066 0.000 1.225 328 Y CA -0.754 57.386 58.100 0.065 0.000 1.499 328 Y CB 0.573 39.044 38.460 0.018 0.000 1.288 328 Y HN 0.124 nan 8.280 nan 0.000 0.575 329 P HA -0.065 nan 4.420 nan 0.000 0.264 329 P C -0.717 176.418 177.300 -0.275 0.000 1.183 329 P CA 0.479 63.250 63.100 -0.548 0.000 0.763 329 P CB 0.459 31.559 31.700 -1.000 0.000 0.807 330 D N 2.316 122.643 120.400 -0.121 0.000 2.772 330 D HA 0.177 4.817 4.640 -0.001 0.000 0.272 330 D C -0.273 176.165 176.300 0.230 0.000 1.314 330 D CA -0.397 53.721 54.000 0.196 0.000 0.835 330 D CB -0.675 40.360 40.800 0.392 0.000 1.080 330 D HN 0.274 nan 8.370 nan 0.000 0.482 331 F N -1.760 118.289 119.950 0.166 0.000 2.894 331 F HA 0.836 5.361 4.527 -0.003 0.000 0.332 331 F C -0.459 175.366 175.800 0.041 0.000 1.192 331 F CA -1.294 56.774 58.000 0.113 0.000 0.980 331 F CB 0.859 40.007 39.000 0.247 0.000 1.448 331 F HN -0.227 nan 8.300 nan 0.000 0.514 332 S N -1.220 114.650 115.700 0.283 0.000 2.704 332 S HA 0.945 5.414 4.470 -0.001 0.000 0.296 332 S C -0.259 174.482 174.600 0.235 0.000 1.138 332 S CA -0.269 58.015 58.200 0.140 0.000 0.875 332 S CB 1.515 64.725 63.200 0.018 0.000 1.151 332 S HN 1.736 nan 8.310 nan 0.000 0.500 333 G N 0.599 109.507 108.800 0.179 0.000 2.343 333 G HA2 0.095 4.054 3.960 -0.001 0.000 0.562 333 G HA3 0.095 4.054 3.960 -0.001 0.000 0.562 333 G C -1.611 173.439 174.900 0.250 0.000 1.269 333 G CA -0.868 44.357 45.100 0.209 0.000 1.011 333 G HN 0.709 nan 8.290 nan 0.000 0.498 334 Q N -0.405 119.576 119.800 0.300 0.000 2.372 334 Q HA 0.644 4.984 4.340 -0.001 0.000 0.259 334 Q C -0.761 175.426 176.000 0.312 0.000 0.993 334 Q CA -0.793 55.189 55.803 0.300 0.000 0.854 334 Q CB 1.209 30.154 28.738 0.345 0.000 1.231 334 Q HN 0.775 nan 8.270 nan 0.000 0.462 335 L N 3.579 124.976 121.223 0.289 0.000 2.289 335 L HA 0.384 4.723 4.340 -0.001 0.000 0.285 335 L C -0.627 176.399 176.870 0.259 0.000 1.049 335 L CA -0.009 55.019 54.840 0.313 0.000 0.804 335 L CB 1.600 43.849 42.059 0.316 0.000 1.195 335 L HN 0.657 nan 8.230 nan 0.000 0.428 336 E N 5.917 126.265 120.200 0.246 0.000 2.229 336 E HA 0.420 4.769 4.350 -0.001 0.000 0.283 336 E C -1.055 175.650 176.600 0.174 0.000 1.030 336 E CA -0.523 55.998 56.400 0.201 0.000 0.836 336 E CB 0.744 30.544 29.700 0.167 0.000 1.068 336 E HN 0.648 nan 8.360 nan 0.000 0.401 337 I N 0.866 121.533 120.570 0.161 0.000 2.569 337 I HA 0.530 4.700 4.170 -0.001 0.000 0.296 337 I C -0.653 175.519 176.117 0.092 0.000 1.028 337 I CA -0.996 60.346 61.300 0.070 0.000 1.082 337 I CB 1.989 39.986 38.000 -0.005 0.000 1.264 337 I HN 0.441 nan 8.210 nan 0.000 0.429 338 E N 4.666 124.868 120.200 0.004 0.000 2.156 338 E HA 0.579 4.928 4.350 -0.001 0.000 0.279 338 E C -1.643 174.937 176.600 -0.034 0.000 0.965 338 E CA -0.759 55.655 56.400 0.023 0.000 0.789 338 E CB 2.027 31.725 29.700 -0.004 0.000 1.098 338 E HN 0.616 nan 8.360 nan 0.000 0.397 339 V N 4.980 124.934 119.914 0.067 0.000 2.444 339 V HA 0.304 4.423 4.120 -0.001 0.000 0.294 339 V C -0.412 175.720 176.094 0.064 0.000 1.022 339 V CA -0.691 61.627 62.300 0.029 0.000 0.850 339 V CB 1.470 33.404 31.823 0.185 0.000 0.992 339 V HN 0.717 nan 8.190 nan 0.000 0.426 340 Q N 2.307 122.099 119.800 -0.013 0.000 2.365 340 Q HA 0.459 4.799 4.340 -0.001 0.000 0.269 340 Q C -0.416 175.586 176.000 0.004 0.000 1.061 340 Q CA -0.615 55.192 55.803 0.006 0.000 0.816 340 Q CB 2.143 30.867 28.738 -0.023 0.000 1.325 340 Q HN 0.764 nan 8.270 nan 0.000 0.446 341 T N 3.180 117.752 114.554 0.030 0.000 2.867 341 T HA -0.115 4.234 4.350 -0.001 0.000 0.290 341 T C -0.104 174.593 174.700 -0.004 0.000 1.025 341 T CA 0.694 62.808 62.100 0.024 0.000 1.146 341 T CB -0.033 68.853 68.868 0.029 0.000 1.024 341 T HN 0.625 nan 8.240 nan 0.000 0.519 342 E N 2.267 122.461 120.200 -0.009 0.000 2.529 342 E HA 0.097 4.446 4.350 -0.001 0.000 0.259 342 E C 0.044 176.636 176.600 -0.014 0.000 0.966 342 E CA -0.536 55.850 56.400 -0.024 0.000 0.937 342 E CB 0.198 29.885 29.700 -0.023 0.000 0.923 342 E HN 0.582 nan 8.360 nan 0.000 0.468 343 T N 1.508 116.050 114.554 -0.021 0.000 2.728 343 T HA 0.217 4.566 4.350 -0.001 0.000 0.296 343 T C 0.863 175.559 174.700 -0.006 0.000 0.940 343 T CA -0.202 61.891 62.100 -0.011 0.000 1.013 343 T CB 1.330 70.190 68.868 -0.013 0.000 0.912 343 T HN 0.657 nan 8.240 nan 0.000 0.484 344 T N -0.276 114.278 114.554 -0.000 0.000 2.969 344 T HA 0.294 4.644 4.350 -0.001 0.000 0.250 344 T C 0.336 175.040 174.700 0.006 0.000 1.021 344 T CA -0.229 61.873 62.100 0.003 0.000 1.003 344 T CB -0.114 68.757 68.868 0.005 0.000 1.040 344 T HN 0.918 nan 8.240 nan 0.000 0.492 345 K N 0.111 120.514 120.400 0.005 0.000 2.625 345 K HA 0.422 4.741 4.320 -0.001 0.000 0.284 345 K C -1.437 175.166 176.600 0.005 0.000 0.984 345 K CA -0.857 55.434 56.287 0.006 0.000 0.865 345 K CB 0.574 33.078 32.500 0.007 0.000 1.468 345 K HN -0.159 nan 8.250 nan 0.000 0.407 346 T N 0.960 115.517 114.554 0.005 0.000 2.934 346 T HA 0.315 4.664 4.350 -0.001 0.000 0.306 346 T C 1.245 175.948 174.700 0.005 0.000 1.042 346 T CA 1.689 63.792 62.100 0.005 0.000 1.145 346 T CB 0.418 69.289 68.868 0.005 0.000 0.982 346 T HN 1.023 nan 8.240 nan 0.000 0.544 347 G N 3.117 111.920 108.800 0.005 0.000 2.234 347 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.235 347 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.235 347 G C -0.087 174.816 174.900 0.006 0.000 0.997 347 G CA -0.299 44.804 45.100 0.005 0.000 0.623 347 G HN 0.695 nan 8.290 nan 0.000 0.514 348 D N 2.034 122.438 120.400 0.006 0.000 2.472 348 D HA 0.296 4.935 4.640 -0.001 0.000 0.248 348 D C 0.861 177.166 176.300 0.009 0.000 1.174 348 D CA 0.540 54.545 54.000 0.008 0.000 0.883 348 D CB 0.594 41.398 40.800 0.007 0.000 1.149 348 D HN 0.391 nan 8.370 nan 0.000 0.488 349 K N 2.379 122.786 120.400 0.011 0.000 2.368 349 K HA 0.282 4.601 4.320 -0.001 0.000 0.282 349 K C -0.079 176.530 176.600 0.015 0.000 1.035 349 K CA -0.176 56.118 56.287 0.012 0.000 0.973 349 K CB 0.810 33.318 32.500 0.013 0.000 0.957 349 K HN 0.286 nan 8.250 nan 0.000 0.474 350 L N 3.463 124.694 121.223 0.013 0.000 2.341 350 L HA 0.414 4.753 4.340 -0.001 0.000 0.278 350 L C -0.235 176.647 176.870 0.021 0.000 1.005 350 L CA -0.816 54.034 54.840 0.016 0.000 0.818 350 L CB 1.713 43.777 42.059 0.009 0.000 1.259 350 L HN 0.456 nan 8.230 nan 0.000 0.418 351 K N 1.893 122.313 120.400 0.033 0.000 2.156 351 K HA 0.780 5.099 4.320 -0.001 0.000 0.250 351 K C -1.300 175.329 176.600 0.048 0.000 0.955 351 K CA -0.734 55.577 56.287 0.040 0.000 0.855 351 K CB 2.675 35.209 32.500 0.058 0.000 1.101 351 K HN 0.209 nan 8.250 nan 0.000 0.434 352 V N 1.647 121.586 119.914 0.042 0.000 2.623 352 V HA 0.403 4.522 4.120 -0.001 0.000 0.304 352 V C -1.027 175.090 176.094 0.038 0.000 1.054 352 V CA -0.735 61.591 62.300 0.043 0.000 0.882 352 V CB 2.071 33.904 31.823 0.017 0.000 1.002 352 V HN 0.840 nan 8.190 nan 0.000 0.424 353 T N 2.299 116.898 114.554 0.076 0.000 2.916 353 T HA 0.466 4.816 4.350 -0.001 0.000 0.298 353 T C -0.324 174.375 174.700 -0.002 0.000 1.031 353 T CA -0.534 61.553 62.100 -0.022 0.000 0.993 353 T CB 1.943 70.781 68.868 -0.049 0.000 1.045 353 T HN 0.577 nan 8.240 nan 0.000 0.454 354 T N 3.232 117.711 114.554 -0.125 0.000 2.837 354 T HA 0.694 5.043 4.350 -0.001 0.000 0.285 354 T C -0.754 173.867 174.700 -0.133 0.000 0.984 354 T CA -0.270 61.820 62.100 -0.016 0.000 1.049 354 T CB 0.168 69.033 68.868 -0.005 0.000 0.947 354 T HN 0.362 nan 8.240 nan 0.000 0.472 355 F N 0.634 120.653 119.950 0.115 0.000 2.611 355 F HA 0.539 5.065 4.527 -0.002 0.000 0.324 355 F C 0.638 176.524 175.800 0.142 0.000 1.061 355 F CA -1.224 56.871 58.000 0.158 0.000 0.954 355 F CB 1.816 40.977 39.000 0.268 0.000 1.301 355 F HN 0.373 nan 8.300 nan 0.000 0.482 356 E N 1.720 122.141 120.200 0.367 0.000 2.222 356 E HA 0.544 4.893 4.350 -0.001 0.000 0.267 356 E C -1.263 175.506 176.600 0.282 0.000 0.884 356 E CA -0.893 55.666 56.400 0.266 0.000 0.764 356 E CB 3.027 32.830 29.700 0.171 0.000 1.169 356 E HN 0.501 nan 8.360 nan 0.000 0.413 357 M N 3.443 123.193 119.600 0.251 0.000 2.386 357 M HA 0.438 4.917 4.480 -0.001 0.000 0.293 357 M C -1.740 174.678 176.300 0.196 0.000 1.120 357 M CA -0.611 54.830 55.300 0.235 0.000 0.909 357 M CB 1.560 34.304 32.600 0.240 0.000 1.661 357 M HN 0.507 nan 8.290 nan 0.000 0.452 358 I N 5.614 126.288 120.570 0.174 0.000 2.304 358 I HA 0.143 4.312 4.170 -0.001 0.000 0.291 358 I C 0.485 176.673 176.117 0.118 0.000 1.018 358 I CA -0.205 61.185 61.300 0.151 0.000 1.260 358 I CB 1.256 39.336 38.000 0.134 0.000 1.390 358 I HN 0.824 nan 8.210 nan 0.000 0.475 359 L N 5.386 126.670 121.223 0.102 0.000 2.168 359 L HA 0.173 4.513 4.340 -0.001 0.000 0.203 359 L C 1.698 178.572 176.870 0.006 0.000 1.078 359 L CA 0.373 55.237 54.840 0.041 0.000 0.780 359 L CB -0.383 41.675 42.059 -0.002 0.000 0.939 359 L HN 0.696 nan 8.230 nan 0.000 0.451 360 G N -0.380 108.436 108.800 0.027 0.000 2.588 360 G HA2 0.162 4.121 3.960 -0.001 0.000 0.278 360 G HA3 0.162 4.121 3.960 -0.001 0.000 0.278 360 G C -1.906 173.000 174.900 0.011 0.000 1.307 360 G CA -0.641 44.460 45.100 0.003 0.000 1.016 360 G HN -0.023 nan 8.290 nan 0.000 0.503 361 P HA -0.044 nan 4.420 nan 0.000 0.213 361 P C 0.778 178.095 177.300 0.029 0.000 1.170 361 P CA 1.761 64.869 63.100 0.014 0.000 0.902 361 P CB -0.203 31.504 31.700 0.012 0.000 0.789 362 T N -0.079 114.495 114.554 0.033 0.000 3.473 362 T HA -0.200 4.150 4.350 -0.001 0.000 0.403 362 T C 0.494 175.213 174.700 0.033 0.000 0.768 362 T CA 1.149 63.273 62.100 0.039 0.000 2.009 362 T CB -2.298 66.601 68.868 0.051 0.000 1.715 362 T HN 0.340 nan 8.240 nan 0.000 0.666 363 T N -0.585 113.985 114.554 0.027 0.000 14.059 363 T HA -0.312 4.038 4.350 -0.001 0.000 0.419 363 T C 0.306 175.021 174.700 0.026 0.000 1.441 363 T CA 1.228 63.342 62.100 0.023 0.000 2.335 363 T CB -0.635 68.246 68.868 0.021 0.000 2.764 363 T HN 0.829 nan 8.240 nan 0.000 0.317 364 N N 0.848 119.562 118.700 0.024 0.000 2.399 364 N HA 0.591 5.330 4.740 -0.001 0.000 0.280 364 N C 0.247 175.771 175.510 0.023 0.000 1.008 364 N CA 0.290 53.357 53.050 0.028 0.000 0.894 364 N CB 1.348 39.854 38.487 0.031 0.000 1.273 364 N HN 0.669 nan 8.380 nan 0.000 0.486 365 A N 2.116 124.959 122.820 0.038 0.000 2.167 365 A HA 0.162 4.481 4.320 -0.001 0.000 0.208 365 A C 0.486 178.090 177.584 0.033 0.000 1.198 365 A CA 0.242 52.300 52.037 0.034 0.000 0.863 365 A CB 0.247 19.290 19.000 0.071 0.000 0.904 365 A HN 0.779 nan 8.150 nan 0.000 0.484 366 D N -0.217 120.237 120.400 0.089 0.000 2.767 366 D HA -0.097 4.542 4.640 -0.001 0.000 0.239 366 D C -0.758 175.762 176.300 0.366 0.000 1.103 366 D CA 0.419 54.533 54.000 0.190 0.000 0.710 366 D CB -1.275 39.610 40.800 0.141 0.000 1.084 366 D HN 0.362 nan 8.370 nan 0.000 0.435 367 Q N 0.068 119.999 119.800 0.220 0.000 2.360 367 Q HA 0.646 4.985 4.340 -0.001 0.000 0.254 367 Q C 0.049 176.097 176.000 0.080 0.000 0.975 367 Q CA -0.075 55.822 55.803 0.156 0.000 0.912 367 Q CB 1.515 30.317 28.738 0.107 0.000 1.212 367 Q HN 0.393 nan 8.270 nan 0.000 0.452 368 A N 5.073 127.910 122.820 0.028 0.000 3.317 368 A HA 0.375 4.694 4.320 -0.001 0.000 0.307 368 A C -1.709 175.840 177.584 -0.059 0.000 1.003 368 A CA -1.053 51.001 52.037 0.027 0.000 0.882 368 A CB 0.610 19.651 19.000 0.068 0.000 1.136 368 A HN 0.333 nan 8.150 nan 0.000 0.488 369 P HA -0.247 nan 4.420 nan 0.000 0.219 369 P C 1.233 178.411 177.300 -0.204 0.000 1.146 369 P CA 1.164 64.022 63.100 -0.403 0.000 0.808 369 P CB 0.026 31.197 31.700 -0.881 0.000 0.779 370 Y N 1.699 121.959 120.300 -0.066 0.000 2.165 370 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 370 Y C 2.217 178.210 175.900 0.154 0.000 1.155 370 Y CA 1.815 59.948 58.100 0.054 0.000 1.164 370 Y CB -0.774 37.717 38.460 0.051 0.000 0.978 370 Y HN -0.075 nan 8.280 nan 0.000 0.513 371 Q N -0.506 119.285 119.800 -0.014 0.000 2.425 371 Q HA 0.201 4.541 4.340 -0.001 0.000 0.204 371 Q C 1.517 177.506 176.000 -0.018 0.000 0.933 371 Q CA 0.874 56.626 55.803 -0.085 0.000 0.939 371 Q CB 0.301 29.041 28.738 0.002 0.000 1.044 371 Q HN 0.689 nan 8.270 nan 0.000 0.513 372 G N 1.502 110.315 108.800 0.021 0.000 2.138 372 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.193 372 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.193 372 G C 0.026 174.856 174.900 -0.117 0.000 0.998 372 G CA 0.024 45.147 45.100 0.038 0.000 0.668 372 G HN 0.244 nan 8.290 nan 0.000 0.516 373 R N -0.128 120.259 120.500 -0.188 0.000 2.514 373 R HA 0.652 4.991 4.340 -0.001 0.000 0.296 373 R C -0.263 175.775 176.300 -0.435 0.000 1.012 373 R CA -0.109 55.808 56.100 -0.306 0.000 0.897 373 R CB 2.012 32.153 30.300 -0.265 0.000 1.184 373 R HN 0.717 nan 8.270 nan 0.000 0.440 374 V N 0.454 120.043 119.914 -0.542 0.000 3.102 374 V HA 0.759 4.879 4.120 -0.001 0.000 0.312 374 V C -1.224 174.477 176.094 -0.655 0.000 1.135 374 V CA -0.991 61.026 62.300 -0.471 0.000 1.022 374 V CB 2.067 33.727 31.823 -0.273 0.000 1.056 374 V HN 0.543 nan 8.190 nan 0.000 0.436 375 F N 0.517 120.499 119.950 0.053 0.000 2.551 375 F HA 0.965 5.491 4.527 -0.002 0.000 0.316 375 F C 0.372 176.236 175.800 0.107 0.000 1.089 375 F CA -0.155 57.853 58.000 0.013 0.000 0.915 375 F CB 2.224 41.221 39.000 -0.004 0.000 1.186 375 F HN 1.001 nan 8.300 nan 0.000 0.456 376 A N 0.875 123.843 122.820 0.245 0.000 2.539 376 A HA 0.793 5.112 4.320 -0.001 0.000 0.296 376 A C -1.053 176.778 177.584 0.412 0.000 1.073 376 A CA -0.778 51.465 52.037 0.344 0.000 0.700 376 A CB 1.445 20.712 19.000 0.445 0.000 1.296 376 A HN 0.767 nan 8.150 nan 0.000 0.405 377 S N 0.537 116.489 115.700 0.420 0.000 2.462 377 S HA 0.575 5.044 4.470 -0.001 0.000 0.294 377 S C -0.094 174.715 174.600 0.348 0.000 1.144 377 S CA -0.667 57.748 58.200 0.359 0.000 1.088 377 S CB 1.091 64.405 63.200 0.191 0.000 1.009 377 S HN 1.036 nan 8.310 nan 0.000 0.484 378 V N 3.652 123.660 119.914 0.156 0.000 2.584 378 V HA 0.072 4.191 4.120 -0.001 0.000 0.303 378 V C 1.733 177.751 176.094 -0.127 0.000 1.035 378 V CA 1.047 63.191 62.300 -0.259 0.000 1.172 378 V CB -0.023 31.621 31.823 -0.299 0.000 0.896 378 V HN 1.202 nan 8.190 nan 0.000 0.486 379 T N 0.845 115.305 114.554 -0.157 0.000 2.964 379 T HA 0.573 4.923 4.350 -0.001 0.000 0.249 379 T C 0.364 175.008 174.700 -0.092 0.000 1.000 379 T CA 0.477 62.532 62.100 -0.074 0.000 0.992 379 T CB 0.614 69.476 68.868 -0.010 0.000 1.087 379 T HN 1.181 nan 8.240 nan 0.000 0.489 380 A N 0.589 123.326 122.820 -0.139 0.000 2.513 380 A HA 0.825 5.144 4.320 -0.001 0.000 0.296 380 A C -0.731 176.771 177.584 -0.137 0.000 1.052 380 A CA -0.554 51.419 52.037 -0.107 0.000 0.714 380 A CB 1.108 20.073 19.000 -0.059 0.000 1.279 380 A HN 0.790 nan 8.150 nan 0.000 0.397 381 A N 1.300 124.054 122.820 -0.111 0.000 2.289 381 A HA 0.657 4.977 4.320 -0.001 0.000 0.298 381 A C 1.024 178.572 177.584 -0.060 0.000 1.208 381 A CA 0.183 52.161 52.037 -0.099 0.000 0.845 381 A CB 0.570 19.512 19.000 -0.096 0.000 1.125 381 A HN 2.137 nan 8.150 nan 0.000 0.517 382 A N 1.817 124.610 122.820 -0.044 0.000 2.132 382 A HA 0.169 4.488 4.320 -0.001 0.000 0.213 382 A C 2.000 179.572 177.584 -0.021 0.000 1.154 382 A CA 1.687 53.709 52.037 -0.026 0.000 0.753 382 A CB -0.087 18.904 19.000 -0.014 0.000 0.826 382 A HN 0.947 nan 8.150 nan 0.000 0.469 383 S N -2.001 113.684 115.700 -0.024 0.000 2.564 383 S HA 0.245 4.715 4.470 -0.001 0.000 0.231 383 S C 1.004 175.591 174.600 -0.022 0.000 1.067 383 S CA 0.678 58.868 58.200 -0.016 0.000 0.908 383 S CB -0.152 63.046 63.200 -0.003 0.000 0.809 383 S HN 0.871 nan 8.310 nan 0.000 0.491 384 L N 0.397 121.599 121.223 -0.035 0.000 5.044 384 L HA -0.196 4.144 4.340 -0.001 0.000 0.412 384 L C -1.537 175.310 176.870 -0.039 0.000 0.971 384 L CA 1.156 55.973 54.840 -0.038 0.000 1.411 384 L CB -0.852 41.191 42.059 -0.026 0.000 1.884 384 L HN 0.299 nan 8.230 nan 0.000 0.631 385 D N 0.376 120.758 120.400 -0.030 0.000 2.542 385 D HA 0.487 5.126 4.640 -0.001 0.000 0.252 385 D C -0.438 175.850 176.300 -0.020 0.000 1.222 385 D CA -0.371 53.613 54.000 -0.027 0.000 0.895 385 D CB 1.433 42.229 40.800 -0.006 0.000 1.207 385 D HN -0.075 nan 8.370 nan 0.000 0.558 386 L N 2.132 123.319 121.223 -0.059 0.000 2.525 386 L HA 0.086 4.426 4.340 -0.001 0.000 0.278 386 L C 0.481 177.424 176.870 0.121 0.000 1.218 386 L CA 0.297 55.118 54.840 -0.032 0.000 0.878 386 L CB 0.724 42.640 42.059 -0.237 0.000 1.127 386 L HN 0.208 nan 8.230 nan 0.000 0.492 387 V N 5.029 125.080 119.914 0.228 0.000 2.740 387 V HA 0.278 4.397 4.120 -0.001 0.000 0.303 387 V C 0.007 176.306 176.094 0.342 0.000 1.054 387 V CA 0.072 62.525 62.300 0.255 0.000 1.106 387 V CB 0.938 32.924 31.823 0.272 0.000 0.957 387 V HN 1.044 nan 8.190 nan 0.000 0.486 388 D N 3.751 124.291 120.400 0.234 0.000 2.752 388 D HA 0.638 5.277 4.640 -0.001 0.000 0.313 388 D C 0.192 176.565 176.300 0.121 0.000 1.225 388 D CA 0.293 54.417 54.000 0.206 0.000 0.976 388 D CB 1.143 42.090 40.800 0.246 0.000 1.443 388 D HN 1.369 nan 8.370 nan 0.000 0.515 389 G N 0.064 108.915 108.800 0.085 0.000 2.562 389 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.250 389 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.250 389 G C -0.596 174.337 174.900 0.056 0.000 1.269 389 G CA -0.080 45.056 45.100 0.060 0.000 0.919 389 G HN 0.760 nan 8.290 nan 0.000 0.574 390 R N 0.046 120.570 120.500 0.040 0.000 2.347 390 R HA 0.485 4.825 4.340 -0.001 0.000 0.304 390 R C 0.584 176.896 176.300 0.020 0.000 1.072 390 R CA 0.313 56.429 56.100 0.027 0.000 0.980 390 R CB 0.981 31.288 30.300 0.012 0.000 0.986 390 R HN 1.127 nan 8.270 nan 0.000 0.448 391 V N 0.093 120.011 119.914 0.006 0.000 3.160 391 V HA 0.691 4.811 4.120 -0.001 0.000 0.310 391 V C -0.810 175.210 176.094 -0.122 0.000 1.181 391 V CA -1.268 61.016 62.300 -0.028 0.000 1.047 391 V CB 2.223 34.061 31.823 0.024 0.000 1.068 391 V HN 0.810 nan 8.190 nan 0.000 0.441 392 R N 1.267 121.658 120.500 -0.182 0.000 2.621 392 R HA 0.861 5.200 4.340 -0.001 0.000 0.292 392 R C -0.896 175.158 176.300 -0.410 0.000 0.969 392 R CA -0.072 55.849 56.100 -0.299 0.000 0.887 392 R CB 2.006 32.167 30.300 -0.231 0.000 1.180 392 R HN 1.411 nan 8.270 nan 0.000 0.450 393 A N 4.097 126.498 122.820 -0.699 0.000 2.318 393 A HA 0.570 4.890 4.320 -0.001 0.000 0.317 393 A C -0.691 176.506 177.584 -0.645 0.000 1.159 393 A CA -0.648 50.879 52.037 -0.852 0.000 0.799 393 A CB 1.264 19.171 19.000 -1.822 0.000 1.194 393 A HN 0.618 nan 8.150 nan 0.000 0.479 394 V N 0.423 120.096 119.914 -0.402 0.000 2.715 394 V HA 0.836 4.955 4.120 -0.001 0.000 0.310 394 V C -2.814 173.131 176.094 -0.249 0.000 1.054 394 V CA -2.606 59.509 62.300 -0.310 0.000 0.928 394 V CB 1.839 33.523 31.823 -0.231 0.000 1.007 394 V HN 0.715 nan 8.190 nan 0.000 0.437 395 P HA 0.432 nan 4.420 nan 0.000 0.275 395 P C -0.517 176.702 177.300 -0.134 0.000 1.227 395 P CA -0.246 62.728 63.100 -0.210 0.000 0.781 395 P CB 1.643 33.062 31.700 -0.468 0.000 0.906 396 R N 1.051 121.597 120.500 0.077 0.000 2.302 396 R HA 0.217 4.557 4.340 -0.001 0.000 0.187 396 R C 0.778 177.243 176.300 0.274 0.000 0.904 396 R CA 0.523 56.699 56.100 0.128 0.000 1.105 396 R CB 0.080 30.435 30.300 0.092 0.000 1.239 396 R HN 0.720 nan 8.270 nan 0.000 0.620 397 S N -0.343 115.545 115.700 0.315 0.000 2.661 397 S HA 0.574 5.044 4.470 -0.001 0.000 0.268 397 S C -1.331 173.431 174.600 0.270 0.000 1.162 397 S CA -0.847 57.516 58.200 0.271 0.000 0.817 397 S CB 1.664 64.961 63.200 0.162 0.000 1.141 397 S HN 0.037 nan 8.310 nan 0.000 0.477 398 I N 0.755 121.418 120.570 0.155 0.000 2.769 398 I HA 0.749 4.919 4.170 -0.001 0.000 0.298 398 I C -2.082 174.158 176.117 0.206 0.000 1.128 398 I CA -0.707 60.698 61.300 0.176 0.000 1.031 398 I CB 2.173 40.178 38.000 0.009 0.000 1.235 398 I HN 0.870 nan 8.210 nan 0.000 0.423 399 Y N 6.364 126.736 120.300 0.120 0.000 2.391 399 Y HA 0.595 5.144 4.550 -0.001 0.000 0.341 399 Y C 0.703 176.676 175.900 0.122 0.000 0.965 399 Y CA -0.229 57.930 58.100 0.099 0.000 1.067 399 Y CB 2.036 40.550 38.460 0.090 0.000 1.199 399 Y HN 0.915 nan 8.280 nan 0.000 0.450 400 G N 5.177 113.674 108.800 -0.506 0.000 2.295 400 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.287 400 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.287 400 G C -0.309 174.568 174.900 -0.038 0.000 1.055 400 G CA 0.185 45.066 45.100 -0.366 0.000 0.922 400 G HN 0.832 nan 8.290 nan 0.000 0.503 401 F N 0.695 120.567 119.950 -0.130 0.000 2.572 401 F HA 0.488 5.015 4.527 -0.000 0.000 0.370 401 F C 0.538 176.309 175.800 -0.047 0.000 1.103 401 F CA 0.265 58.219 58.000 -0.076 0.000 1.286 401 F CB 0.637 39.529 39.000 -0.179 0.000 1.105 401 F HN 0.337 nan 8.300 nan 0.000 0.583 402 Q N 4.587 123.993 119.800 -0.656 0.000 2.304 402 Q HA 0.118 4.458 4.340 -0.001 0.000 0.270 402 Q C -1.410 174.043 176.000 -0.912 0.000 1.035 402 Q CA -0.907 54.501 55.803 -0.658 0.000 0.781 402 Q CB 1.780 30.365 28.738 -0.254 0.000 1.261 402 Q HN 0.544 nan 8.270 nan 0.000 0.444 403 D N 2.211 122.108 120.400 -0.838 0.000 2.551 403 D HA 0.100 4.739 4.640 -0.001 0.000 0.223 403 D C -1.104 175.169 176.300 -0.045 0.000 1.144 403 D CA 0.647 54.421 54.000 -0.377 0.000 1.025 403 D CB 0.212 41.016 40.800 0.006 0.000 1.085 403 D HN 0.329 nan 8.370 nan 0.000 0.506 404 T N 2.351 116.892 114.554 -0.023 0.000 2.956 404 T HA 0.395 4.744 4.350 -0.001 0.000 0.312 404 T C 0.255 175.007 174.700 0.087 0.000 1.151 404 T CA -0.912 61.219 62.100 0.052 0.000 1.024 404 T CB 0.524 69.391 68.868 -0.003 0.000 1.140 404 T HN 0.278 nan 8.240 nan 0.000 0.473 405 I N 3.534 124.178 120.570 0.124 0.000 3.003 405 I HA 0.387 4.556 4.170 -0.001 0.000 0.294 405 I C -2.260 173.808 176.117 -0.081 0.000 1.237 405 I CA -1.334 60.020 61.300 0.090 0.000 1.417 405 I CB 0.071 38.204 38.000 0.222 0.000 1.340 405 I HN 0.367 nan 8.210 nan 0.000 0.594 406 P HA 0.157 nan 4.420 nan 0.000 0.282 406 P C -1.202 175.862 177.300 -0.394 0.000 1.259 406 P CA -0.552 62.347 63.100 -0.334 0.000 0.826 406 P CB 0.676 32.155 31.700 -0.367 0.000 1.064 407 E N 0.906 121.002 120.200 -0.174 0.000 2.498 407 E HA -0.081 4.269 4.350 -0.001 0.000 0.252 407 E C -0.437 176.095 176.600 -0.112 0.000 1.025 407 E CA 0.254 56.614 56.400 -0.067 0.000 0.938 407 E CB -0.168 29.528 29.700 -0.007 0.000 0.947 407 E HN 0.413 nan 8.360 nan 0.000 0.478 408 Y N 2.908 123.220 120.300 0.020 0.000 2.476 408 Y HA 0.049 4.598 4.550 -0.002 0.000 0.283 408 Y C 1.266 177.190 175.900 0.040 0.000 1.109 408 Y CA 0.253 58.358 58.100 0.008 0.000 1.246 408 Y CB 0.623 39.086 38.460 0.005 0.000 1.068 408 Y HN 0.498 nan 8.280 nan 0.000 0.552 409 N N 0.439 119.255 118.700 0.194 0.000 2.622 409 N HA 0.119 4.858 4.740 -0.001 0.000 0.304 409 N C -0.767 174.804 175.510 0.102 0.000 1.844 409 N CA 0.287 53.432 53.050 0.159 0.000 0.886 409 N CB -0.282 38.263 38.487 0.096 0.000 1.366 409 N HN 0.259 nan 8.380 nan 0.000 0.491 410 D N -0.842 119.611 120.400 0.088 0.000 3.608 410 D HA -0.256 4.383 4.640 -0.001 0.000 0.152 410 D C 1.186 177.515 176.300 0.050 0.000 0.971 410 D CA 2.508 56.547 54.000 0.065 0.000 1.072 410 D CB -1.096 39.745 40.800 0.067 0.000 0.507 410 D HN 0.308 nan 8.370 nan 0.000 0.520 411 G N -0.595 108.230 108.800 0.041 0.000 2.920 411 G HA2 0.338 4.298 3.960 -0.001 0.000 0.208 411 G HA3 0.338 4.298 3.960 -0.001 0.000 0.208 411 G C 0.546 175.461 174.900 0.025 0.000 1.159 411 G CA 0.278 45.396 45.100 0.030 0.000 0.784 411 G HN 0.383 nan 8.290 nan 0.000 0.535 412 L N 0.452 121.692 121.223 0.028 0.000 2.357 412 L HA 0.387 4.727 4.340 -0.001 0.000 0.273 412 L C 0.354 177.214 176.870 -0.017 0.000 1.080 412 L CA -1.140 53.707 54.840 0.011 0.000 0.803 412 L CB 1.530 43.604 42.059 0.024 0.000 1.174 412 L HN -0.055 nan 8.230 nan 0.000 0.443 413 L N 2.636 123.840 121.223 -0.032 0.000 2.653 413 L HA -0.011 4.329 4.340 -0.001 0.000 0.288 413 L C -0.212 176.566 176.870 -0.153 0.000 1.243 413 L CA 1.040 55.841 54.840 -0.065 0.000 0.906 413 L CB 0.424 42.450 42.059 -0.056 0.000 1.154 413 L HN 0.393 nan 8.230 nan 0.000 0.498 414 V N 6.774 126.578 119.914 -0.184 0.000 2.876 414 V HA 0.605 4.725 4.120 -0.001 0.000 0.312 414 V C -2.227 173.687 176.094 -0.300 0.000 1.085 414 V CA -1.866 60.205 62.300 -0.380 0.000 0.945 414 V CB 2.312 33.934 31.823 -0.335 0.000 1.017 414 V HN 0.793 nan 8.190 nan 0.000 0.428 415 P HA 0.348 nan 4.420 nan 0.000 0.266 415 P C -1.271 175.928 177.300 -0.169 0.000 1.215 415 P CA 0.380 63.366 63.100 -0.191 0.000 0.763 415 P CB 0.091 31.709 31.700 -0.136 0.000 0.806 416 L N 2.164 123.327 121.223 -0.100 0.000 2.408 416 L HA 0.631 4.971 4.340 -0.001 0.000 0.268 416 L C 0.425 177.282 176.870 -0.021 0.000 0.986 416 L CA -1.353 53.449 54.840 -0.064 0.000 0.820 416 L CB 2.014 44.061 42.059 -0.021 0.000 1.303 416 L HN 0.290 nan 8.230 nan 0.000 0.411 417 A N 4.395 127.218 122.820 0.004 0.000 2.555 417 A HA 0.383 4.703 4.320 -0.001 0.000 0.233 417 A C -2.217 175.385 177.584 0.029 0.000 1.060 417 A CA -0.538 51.516 52.037 0.029 0.000 0.759 417 A CB -0.626 18.413 19.000 0.065 0.000 0.995 417 A HN 0.434 nan 8.150 nan 0.000 0.506 418 P HA 0.271 nan 4.420 nan 0.000 0.274 418 P C -2.711 174.572 177.300 -0.029 0.000 1.246 418 P CA -1.566 61.532 63.100 -0.002 0.000 0.795 418 P CB -0.597 31.102 31.700 -0.000 0.000 1.006 419 P HA 0.066 nan 4.420 nan 0.000 0.265 419 P C 0.106 177.291 177.300 -0.192 0.000 1.187 419 P CA 0.612 63.637 63.100 -0.125 0.000 0.766 419 P CB 0.021 31.654 31.700 -0.111 0.000 0.820 420 I N 2.320 122.725 120.570 -0.274 0.000 2.618 420 I HA 0.384 4.553 4.170 -0.001 0.000 0.284 420 I C 1.317 177.044 176.117 -0.650 0.000 1.146 420 I CA 1.155 62.176 61.300 -0.465 0.000 1.425 420 I CB -0.400 37.342 38.000 -0.429 0.000 1.383 420 I HN 0.582 nan 8.210 nan 0.000 0.562 421 G N 7.160 115.299 108.800 -1.103 0.000 2.359 421 G HA2 0.096 4.055 3.960 -0.001 0.000 0.303 421 G HA3 0.096 4.055 3.960 -0.001 0.000 0.303 421 G C -3.134 171.410 174.900 -0.593 0.000 1.293 421 G CA -0.911 43.578 45.100 -1.019 0.000 0.964 421 G HN 0.468 nan 8.290 nan 0.000 0.531 422 P HA 0.772 nan 4.420 nan 0.000 0.281 422 P C -1.250 175.656 177.300 -0.657 0.000 1.281 422 P CA -0.470 62.386 63.100 -0.408 0.000 0.811 422 P CB 0.951 32.542 31.700 -0.181 0.000 1.154 423 F N -0.906 118.982 119.950 -0.103 0.000 2.508 423 F HA 0.301 4.827 4.527 -0.001 0.000 0.325 423 F C 0.548 176.377 175.800 0.048 0.000 1.090 423 F CA -1.087 56.913 58.000 -0.001 0.000 0.945 423 F CB 0.996 40.017 39.000 0.035 0.000 1.156 423 F HN 0.026 nan 8.300 nan 0.000 0.463 424 L N 3.846 125.251 121.223 0.303 0.000 2.499 424 L HA 0.171 4.510 4.340 -0.001 0.000 0.281 424 L C -2.017 174.965 176.870 0.187 0.000 1.234 424 L CA -1.581 53.390 54.840 0.219 0.000 0.839 424 L CB -0.600 41.597 42.059 0.230 0.000 1.104 424 L HN 0.347 nan 8.230 nan 0.000 0.500 425 P HA 0.140 nan 4.420 nan 0.000 0.264 425 P C 0.660 178.008 177.300 0.081 0.000 1.183 425 P CA 1.177 64.326 63.100 0.082 0.000 0.763 425 P CB 0.487 32.220 31.700 0.055 0.000 0.807 426 G N 1.758 110.592 108.800 0.056 0.000 2.205 426 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.261 426 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.261 426 G C 0.088 175.036 174.900 0.081 0.000 0.980 426 G CA -0.183 44.944 45.100 0.046 0.000 0.632 426 G HN 0.557 nan 8.290 nan 0.000 0.533 427 E N 0.012 120.289 120.200 0.129 0.000 2.313 427 E HA 0.553 4.902 4.350 -0.001 0.000 0.272 427 E C 0.295 176.873 176.600 -0.037 0.000 1.038 427 E CA -0.037 56.468 56.400 0.175 0.000 0.863 427 E CB 2.106 32.053 29.700 0.411 0.000 1.060 427 E HN 0.832 nan 8.360 nan 0.000 0.402 428 V N 0.213 120.064 119.914 -0.105 0.000 3.049 428 V HA 0.439 4.558 4.120 -0.001 0.000 0.309 428 V C -0.843 175.064 176.094 -0.312 0.000 1.148 428 V CA -1.342 60.740 62.300 -0.364 0.000 0.990 428 V CB 1.485 33.249 31.823 -0.098 0.000 1.039 428 V HN 0.510 nan 8.190 nan 0.000 0.430 429 L N 3.143 124.100 121.223 -0.443 0.000 2.410 429 L HA 0.497 4.836 4.340 -0.001 0.000 0.273 429 L C -0.170 176.757 176.870 0.096 0.000 1.152 429 L CA 0.036 54.870 54.840 -0.011 0.000 0.855 429 L CB 0.836 42.917 42.059 0.037 0.000 1.129 429 L HN 0.844 nan 8.230 nan 0.000 0.463 430 L N 6.314 127.649 121.223 0.186 0.000 2.360 430 L HA 0.372 4.712 4.340 -0.001 0.000 0.276 430 L C -0.220 176.733 176.870 0.139 0.000 1.121 430 L CA 0.541 55.434 54.840 0.089 0.000 0.845 430 L CB 0.203 42.299 42.059 0.063 0.000 1.143 430 L HN 0.674 nan 8.230 nan 0.000 0.452 431 R N 4.563 125.083 120.500 0.033 0.000 2.494 431 R HA 0.474 4.813 4.340 -0.001 0.000 0.305 431 R C -1.373 174.889 176.300 -0.064 0.000 0.959 431 R CA -0.473 55.711 56.100 0.140 0.000 0.864 431 R CB 1.301 31.701 30.300 0.165 0.000 1.159 431 R HN 0.414 nan 8.270 nan 0.000 0.446 432 F N 2.177 122.188 119.950 0.101 0.000 2.410 432 F HA 0.430 4.956 4.527 -0.002 0.000 0.349 432 F C 0.691 176.562 175.800 0.118 0.000 1.117 432 F CA -0.491 57.542 58.000 0.054 0.000 1.104 432 F CB 1.222 40.179 39.000 -0.072 0.000 1.122 432 F HN 0.228 nan 8.300 nan 0.000 0.483 433 R N 1.698 122.335 120.500 0.228 0.000 2.637 433 R HA 0.693 5.032 4.340 -0.001 0.000 0.291 433 R C -0.799 175.495 176.300 -0.011 0.000 0.963 433 R CA -0.299 55.840 56.100 0.065 0.000 0.901 433 R CB 1.915 32.166 30.300 -0.083 0.000 1.160 433 R HN 0.757 nan 8.270 nan 0.000 0.457 434 T N 1.704 116.032 114.554 -0.378 0.000 2.831 434 T HA 0.537 4.886 4.350 -0.001 0.000 0.287 434 T C -1.745 172.536 174.700 -0.698 0.000 1.070 434 T CA -0.474 61.437 62.100 -0.315 0.000 1.010 434 T CB 0.743 69.456 68.868 -0.260 0.000 1.264 434 T HN 0.431 nan 8.240 nan 0.000 0.532 435 Y N 0.722 120.991 120.300 -0.052 0.000 2.409 435 Y HA 0.653 5.202 4.550 -0.002 0.000 0.343 435 Y C 0.248 175.915 175.900 -0.388 0.000 0.973 435 Y CA -0.955 56.990 58.100 -0.258 0.000 1.064 435 Y CB 1.849 40.183 38.460 -0.211 0.000 1.207 435 Y HN 0.425 nan 8.280 nan 0.000 0.452 436 M N 2.696 121.958 119.600 -0.563 0.000 2.404 436 M HA 0.447 4.926 4.480 -0.001 0.000 0.338 436 M C -0.142 175.957 176.300 -0.335 0.000 1.150 436 M CA -0.739 54.081 55.300 -0.801 0.000 1.016 436 M CB 1.724 33.436 32.600 -1.481 0.000 1.672 436 M HN 0.544 nan 8.290 nan 0.000 0.448 437 R N 2.661 123.088 120.500 -0.121 0.000 2.345 437 R HA 0.062 4.402 4.340 -0.001 0.000 0.331 437 R C -0.602 175.654 176.300 -0.073 0.000 1.067 437 R CA 0.167 56.238 56.100 -0.049 0.000 0.962 437 R CB 0.436 30.763 30.300 0.045 0.000 0.987 437 R HN 0.648 nan 8.270 nan 0.000 0.451 438 Q N 5.302 125.048 119.800 -0.090 0.000 2.271 438 Q HA 0.273 4.612 4.340 -0.001 0.000 0.258 438 Q C -0.699 175.317 176.000 0.028 0.000 0.936 438 Q CA -0.811 54.961 55.803 -0.051 0.000 0.909 438 Q CB 1.036 29.716 28.738 -0.097 0.000 1.253 438 Q HN 0.510 nan 8.270 nan 0.000 0.440 439 I N 2.909 123.544 120.570 0.107 0.000 2.488 439 I HA 0.445 4.614 4.170 -0.001 0.000 0.299 439 I C 0.035 176.285 176.117 0.221 0.000 0.984 439 I CA -0.117 61.271 61.300 0.146 0.000 1.250 439 I CB 1.372 39.467 38.000 0.158 0.000 1.389 439 I HN 0.791 nan 8.210 nan 0.000 0.488 440 D N 1.753 122.251 120.400 0.164 0.000 2.812 440 D HA 0.301 4.940 4.640 -0.001 0.000 0.318 440 D C -0.986 175.394 176.300 0.132 0.000 1.234 440 D CA -0.243 53.872 54.000 0.192 0.000 0.989 440 D CB 1.696 42.554 40.800 0.096 0.000 1.442 440 D HN 0.371 nan 8.370 nan 0.000 0.537 441 T N 1.039 115.663 114.554 0.116 0.000 2.761 441 T HA 0.476 4.825 4.350 -0.001 0.000 0.287 441 T C 0.683 175.410 174.700 0.044 0.000 0.931 441 T CA 0.574 62.716 62.100 0.069 0.000 1.164 441 T CB 0.159 69.065 68.868 0.062 0.000 0.876 441 T HN 0.694 nan 8.240 nan 0.000 0.534 442 A N 3.147 125.986 122.820 0.033 0.000 2.783 442 A HA -0.141 4.179 4.320 -0.001 0.000 0.292 442 A C 0.381 177.976 177.584 0.018 0.000 1.495 442 A CA 1.022 53.072 52.037 0.021 0.000 0.787 442 A CB -2.236 16.772 19.000 0.015 0.000 1.017 442 A HN 1.115 nan 8.150 nan 0.000 0.516 443 D N -3.032 117.382 120.400 0.024 0.000 2.663 443 D HA 0.733 5.373 4.640 -0.001 0.000 0.233 443 D C -0.693 175.619 176.300 0.020 0.000 1.240 443 D CA 0.168 54.177 54.000 0.015 0.000 0.774 443 D CB 1.099 41.905 40.800 0.010 0.000 1.443 443 D HN 1.413 nan 8.370 nan 0.000 0.441 444 A N 0.515 123.339 122.820 0.006 0.000 2.374 444 A HA 0.904 5.224 4.320 -0.001 0.000 0.305 444 A C -0.981 176.591 177.584 -0.020 0.000 1.053 444 A CA -0.280 51.760 52.037 0.004 0.000 0.726 444 A CB 1.460 20.465 19.000 0.007 0.000 1.229 444 A HN 1.199 nan 8.150 nan 0.000 0.431 445 A N 1.176 123.977 122.820 -0.032 0.000 2.539 445 A HA 0.866 5.186 4.320 -0.001 0.000 0.296 445 A C 0.072 177.606 177.584 -0.084 0.000 1.073 445 A CA -0.060 51.942 52.037 -0.059 0.000 0.700 445 A CB 1.146 20.115 19.000 -0.051 0.000 1.296 445 A HN 2.406 nan 8.150 nan 0.000 0.405 446 A N 0.779 123.530 122.820 -0.116 0.000 2.488 446 A HA 0.528 4.847 4.320 -0.001 0.000 0.249 446 A C 0.035 177.579 177.584 -0.067 0.000 1.083 446 A CA 0.340 52.306 52.037 -0.118 0.000 0.768 446 A CB -0.075 18.775 19.000 -0.250 0.000 1.017 446 A HN 0.842 nan 8.150 nan 0.000 0.496 447 E N 1.760 121.893 120.200 -0.111 0.000 2.199 447 E HA 0.580 4.930 4.350 -0.001 0.000 0.265 447 E C -0.138 176.292 176.600 -0.284 0.000 0.882 447 E CA -0.170 56.120 56.400 -0.184 0.000 0.759 447 E CB 1.507 31.009 29.700 -0.330 0.000 1.148 447 E HN 0.879 nan 8.360 nan 0.000 0.412 448 A N 4.750 127.459 122.820 -0.185 0.000 2.462 448 A HA 0.469 4.788 4.320 -0.001 0.000 0.243 448 A C -0.258 177.030 177.584 -0.493 0.000 1.076 448 A CA -0.137 51.663 52.037 -0.394 0.000 0.773 448 A CB 0.070 18.959 19.000 -0.186 0.000 1.010 448 A HN 0.747 nan 8.150 nan 0.000 0.493 449 I N 1.397 121.615 120.570 -0.587 0.000 2.656 449 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 449 I C -1.615 174.316 176.117 -0.311 0.000 1.144 449 I CA -0.647 60.374 61.300 -0.465 0.000 1.038 449 I CB 1.995 39.558 38.000 -0.729 0.000 1.244 449 I HN 0.605 nan 8.210 nan 0.000 0.420 450 D N 6.185 126.490 120.400 -0.158 0.000 2.299 450 D HA 0.661 5.300 4.640 -0.001 0.000 0.243 450 D C -1.011 175.049 176.300 -0.399 0.000 0.982 450 D CA -0.002 53.968 54.000 -0.050 0.000 0.924 450 D CB 2.153 43.024 40.800 0.120 0.000 1.238 450 D HN 0.709 nan 8.370 nan 0.000 0.484 451 C N -1.727 117.439 119.300 -0.223 0.000 3.241 451 C HA 0.846 5.306 4.460 -0.001 0.000 0.312 451 C C 1.129 176.249 174.990 0.217 0.000 1.350 451 C CA -0.594 58.202 59.018 -0.369 0.000 1.415 451 C CB 0.888 28.380 27.740 -0.415 0.000 1.770 451 C HN 0.597 nan 8.230 nan 0.000 0.466 452 A N 0.538 123.617 122.820 0.432 0.000 2.081 452 A HA 0.544 4.864 4.320 -0.001 0.000 0.214 452 A C 0.484 178.293 177.584 0.376 0.000 1.158 452 A CA 0.773 53.148 52.037 0.563 0.000 0.724 452 A CB -0.191 19.159 19.000 0.583 0.000 0.826 452 A HN 0.822 nan 8.150 nan 0.000 0.463 453 L N 0.018 121.268 121.223 0.045 0.000 2.472 453 L HA 0.378 4.718 4.340 -0.001 0.000 0.260 453 L C -2.750 173.761 176.870 -0.598 0.000 0.963 453 L CA -2.320 52.312 54.840 -0.346 0.000 0.829 453 L CB 2.843 44.927 42.059 0.041 0.000 1.348 453 L HN -0.060 nan 8.230 nan 0.000 0.408 454 P HA 0.035 nan 4.420 nan 0.000 0.272 454 P C -0.206 176.889 177.300 -0.342 0.000 1.240 454 P CA -0.271 62.412 63.100 -0.696 0.000 0.791 454 P CB 1.050 32.251 31.700 -0.833 0.000 0.978 455 Q N 1.070 120.743 119.800 -0.211 0.000 2.152 455 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 455 Q C 1.676 177.661 176.000 -0.025 0.000 0.985 455 Q CA 2.089 57.844 55.803 -0.081 0.000 0.863 455 Q CB -0.664 28.045 28.738 -0.049 0.000 0.904 455 Q HN 0.403 nan 8.270 nan 0.000 0.422 456 E N -0.905 119.261 120.200 -0.057 0.000 2.153 456 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 456 E C 1.520 178.249 176.600 0.216 0.000 0.988 456 E CA 1.125 57.555 56.400 0.050 0.000 0.811 456 E CB -0.245 29.463 29.700 0.014 0.000 0.746 456 E HN 0.488 nan 8.360 nan 0.000 0.466 457 F N -0.628 119.252 119.950 -0.118 0.000 2.234 457 F HA -0.120 4.406 4.527 -0.000 0.000 0.296 457 F C 2.096 177.916 175.800 0.034 0.000 1.089 457 F CA -0.026 57.899 58.000 -0.125 0.000 1.343 457 F CB 0.052 38.967 39.000 -0.143 0.000 1.040 457 F HN -0.090 nan 8.300 nan 0.000 0.498 458 V N 0.318 120.387 119.914 0.257 0.000 2.287 458 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 458 V C 2.358 178.564 176.094 0.186 0.000 1.053 458 V CA 2.410 64.852 62.300 0.237 0.000 1.027 458 V CB -0.937 30.965 31.823 0.131 0.000 0.646 458 V HN 0.415 nan 8.190 nan 0.000 0.447 459 S N -1.230 114.546 115.700 0.127 0.000 2.436 459 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 459 S C 1.834 176.485 174.600 0.085 0.000 1.014 459 S CA 0.826 59.071 58.200 0.075 0.000 0.950 459 S CB -0.650 62.575 63.200 0.042 0.000 0.784 459 S HN 0.745 nan 8.310 nan 0.000 0.504 460 W N 1.806 123.049 121.300 -0.095 0.000 2.333 460 W HA -0.211 4.447 4.660 -0.002 0.000 0.316 460 W C 1.503 177.899 176.519 -0.204 0.000 1.215 460 W CA 1.301 58.523 57.345 -0.206 0.000 1.278 460 W CB -0.586 28.660 29.460 -0.358 0.000 1.154 460 W HN 0.368 nan 8.180 nan 0.000 0.486 461 F N 0.957 121.003 119.950 0.160 0.000 2.134 461 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 461 F C 2.809 178.565 175.800 -0.073 0.000 1.097 461 F CA 1.680 59.719 58.000 0.066 0.000 1.264 461 F CB -1.141 37.975 39.000 0.193 0.000 1.001 461 F HN -0.111 nan 8.300 nan 0.000 0.479 462 A N -0.616 122.282 122.820 0.129 0.000 1.940 462 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 462 A C 2.279 179.805 177.584 -0.096 0.000 1.176 462 A CA 2.187 54.236 52.037 0.020 0.000 0.631 462 A CB -0.920 18.088 19.000 0.014 0.000 0.814 462 A HN 0.325 nan 8.150 nan 0.000 0.446 463 S N -0.475 115.117 115.700 -0.180 0.000 2.446 463 S HA -0.052 4.418 4.470 -0.001 0.000 0.225 463 S C 1.639 176.001 174.600 -0.397 0.000 1.016 463 S CA 1.220 59.269 58.200 -0.253 0.000 0.943 463 S CB -0.288 62.762 63.200 -0.249 0.000 0.786 463 S HN 0.753 nan 8.310 nan 0.000 0.508 464 N N 1.110 119.448 118.700 -0.603 0.000 2.409 464 N HA 0.300 5.039 4.740 -0.001 0.000 0.174 464 N C 0.708 175.804 175.510 -0.690 0.000 1.037 464 N CA 0.568 53.079 53.050 -0.899 0.000 0.898 464 N CB -0.064 37.366 38.487 -1.762 0.000 1.010 464 N HN 0.288 nan 8.380 nan 0.000 0.445 465 A N 0.269 122.846 122.820 -0.406 0.000 2.640 465 A HA -0.237 4.082 4.320 -0.001 0.000 0.300 465 A C -0.289 177.232 177.584 -0.105 0.000 1.499 465 A CA 0.312 52.242 52.037 -0.178 0.000 0.759 465 A CB -2.614 16.310 19.000 -0.126 0.000 1.048 465 A HN 0.269 nan 8.150 nan 0.000 0.450 466 F N 0.148 120.129 119.950 0.052 0.000 2.626 466 F HA 0.222 4.748 4.527 -0.001 0.000 0.354 466 F C 1.619 177.470 175.800 0.084 0.000 1.168 466 F CA 1.497 59.547 58.000 0.084 0.000 1.368 466 F CB 0.299 39.400 39.000 0.168 0.000 1.092 466 F HN 0.302 nan 8.300 nan 0.000 0.612 467 T N 2.913 117.647 114.554 0.301 0.000 2.832 467 T HA 0.446 4.795 4.350 -0.001 0.000 0.296 467 T C -0.285 174.499 174.700 0.140 0.000 0.968 467 T CA -0.727 61.466 62.100 0.155 0.000 1.107 467 T CB 0.643 69.558 68.868 0.079 0.000 0.916 467 T HN 0.523 nan 8.240 nan 0.000 0.517 468 V N 2.464 122.376 119.914 -0.003 0.000 2.481 468 V HA 0.455 4.574 4.120 -0.001 0.000 0.286 468 V C 0.240 175.943 176.094 -0.652 0.000 1.042 468 V CA -0.472 61.682 62.300 -0.243 0.000 0.928 468 V CB 1.374 33.141 31.823 -0.095 0.000 0.986 468 V HN 0.919 nan 8.190 nan 0.000 0.462 469 Q N 2.758 121.617 119.800 -1.568 0.000 2.185 469 Q HA 0.398 4.738 4.340 -0.001 0.000 0.234 469 Q C 0.450 175.827 176.000 -1.038 0.000 0.819 469 Q CA 0.004 55.039 55.803 -1.279 0.000 0.961 469 Q CB 1.379 29.384 28.738 -1.222 0.000 1.140 469 Q HN 0.858 nan 8.270 nan 0.000 0.492 470 S N -0.744 114.335 115.700 -1.034 0.000 2.819 470 S HA 0.200 4.670 4.470 -0.001 0.000 0.299 470 S C -0.233 174.300 174.600 -0.111 0.000 1.192 470 S CA -0.663 57.349 58.200 -0.313 0.000 0.847 470 S CB 1.141 64.353 63.200 0.020 0.000 1.224 470 S HN 0.119 nan 8.310 nan 0.000 0.537 471 E N 0.184 120.391 120.200 0.011 0.000 2.385 471 E HA 0.436 4.786 4.350 -0.001 0.000 0.194 471 E C 0.202 176.840 176.600 0.063 0.000 1.013 471 E CA 0.337 56.764 56.400 0.044 0.000 0.866 471 E CB 0.337 30.076 29.700 0.065 0.000 0.832 471 E HN 0.508 nan 8.360 nan 0.000 0.500 472 A N 0.500 123.363 122.820 0.072 0.000 2.612 472 A HA 0.612 4.931 4.320 -0.001 0.000 0.293 472 A C -1.721 175.818 177.584 -0.075 0.000 1.075 472 A CA -0.762 51.204 52.037 -0.119 0.000 0.680 472 A CB 1.037 19.747 19.000 -0.483 0.000 1.279 472 A HN 0.060 nan 8.150 nan 0.000 0.411 473 L N 1.114 122.175 121.223 -0.271 0.000 2.329 473 L HA 0.540 4.879 4.340 -0.001 0.000 0.279 473 L C -0.574 176.106 176.870 -0.317 0.000 1.014 473 L CA -0.865 53.735 54.840 -0.401 0.000 0.814 473 L CB 1.709 43.432 42.059 -0.561 0.000 1.257 473 L HN 0.700 nan 8.230 nan 0.000 0.424 474 L N 4.713 125.743 121.223 -0.321 0.000 2.313 474 L HA 0.430 4.770 4.340 -0.001 0.000 0.282 474 L C -0.770 176.013 176.870 -0.146 0.000 1.092 474 L CA 0.480 55.177 54.840 -0.238 0.000 0.831 474 L CB 0.297 42.167 42.059 -0.316 0.000 1.159 474 L HN 0.401 nan 8.230 nan 0.000 0.442 475 L N 5.671 126.878 121.223 -0.027 0.000 2.342 475 L HA 0.628 4.967 4.340 -0.001 0.000 0.271 475 L C -0.098 176.843 176.870 0.118 0.000 1.008 475 L CA -0.915 53.963 54.840 0.063 0.000 0.818 475 L CB 1.905 44.078 42.059 0.190 0.000 1.296 475 L HN 0.575 nan 8.230 nan 0.000 0.427 476 R N 0.921 121.469 120.500 0.079 0.000 2.514 476 R HA 0.416 4.755 4.340 -0.001 0.000 0.301 476 R C -1.560 174.699 176.300 -0.068 0.000 0.962 476 R CA -0.736 55.371 56.100 0.013 0.000 0.882 476 R CB 2.229 32.505 30.300 -0.039 0.000 1.143 476 R HN 0.372 nan 8.270 nan 0.000 0.452 477 Y N 3.220 123.230 120.300 -0.483 0.000 2.328 477 Y HA 0.404 4.953 4.550 -0.002 0.000 0.337 477 Y C -0.672 174.853 175.900 -0.626 0.000 0.966 477 Y CA -0.779 56.805 58.100 -0.860 0.000 1.136 477 Y CB 0.863 38.281 38.460 -1.736 0.000 1.170 477 Y HN 0.470 nan 8.280 nan 0.000 0.470 478 R N 5.236 125.243 120.500 -0.822 0.000 2.604 478 R HA 0.317 4.656 4.340 -0.001 0.000 0.281 478 R C -1.492 174.465 176.300 -0.571 0.000 1.020 478 R CA -0.806 54.970 56.100 -0.540 0.000 0.899 478 R CB 1.209 31.322 30.300 -0.311 0.000 1.205 478 R HN 0.726 nan 8.270 nan 0.000 0.450 479 N N 2.170 120.622 118.700 -0.414 0.000 2.411 479 N HA -0.007 4.732 4.740 -0.001 0.000 0.259 479 N C 0.421 175.807 175.510 -0.208 0.000 1.103 479 N CA 0.269 53.136 53.050 -0.304 0.000 0.954 479 N CB 1.646 40.004 38.487 -0.215 0.000 1.085 479 N HN 0.745 nan 8.380 nan 0.000 0.485 480 T N 1.289 115.733 114.554 -0.184 0.000 3.067 480 T HA -0.061 4.288 4.350 -0.001 0.000 0.261 480 T C 1.746 176.389 174.700 -0.095 0.000 1.110 480 T CA 0.122 62.143 62.100 -0.132 0.000 1.113 480 T CB 0.077 68.876 68.868 -0.116 0.000 0.917 480 T HN 0.322 nan 8.240 nan 0.000 0.499 481 L N 2.813 123.982 121.223 -0.090 0.000 2.007 481 L HA 0.075 4.414 4.340 -0.001 0.000 0.205 481 L C 2.826 179.660 176.870 -0.059 0.000 1.073 481 L CA 2.471 57.273 54.840 -0.065 0.000 0.744 481 L CB -1.176 40.849 42.059 -0.056 0.000 0.898 481 L HN 0.519 nan 8.230 nan 0.000 0.435 482 T N -3.830 110.684 114.554 -0.066 0.000 2.985 482 T HA 0.198 4.547 4.350 -0.001 0.000 0.266 482 T C 1.558 176.222 174.700 -0.061 0.000 1.076 482 T CA 0.775 62.841 62.100 -0.057 0.000 1.135 482 T CB -0.227 68.609 68.868 -0.054 0.000 0.890 482 T HN 0.673 nan 8.240 nan 0.000 0.480 483 G N 0.610 109.362 108.800 -0.080 0.000 2.175 483 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 483 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 483 G C -0.041 174.807 174.900 -0.088 0.000 0.982 483 G CA 0.145 45.196 45.100 -0.080 0.000 0.641 483 G HN 0.873 nan 8.290 nan 0.000 0.527 484 Q N 0.891 120.635 119.800 -0.093 0.000 2.271 484 Q HA 0.563 4.902 4.340 -0.001 0.000 0.273 484 Q C 0.586 176.511 176.000 -0.125 0.000 1.051 484 Q CA -0.078 55.674 55.803 -0.086 0.000 0.901 484 Q CB 0.224 28.920 28.738 -0.069 0.000 1.174 484 Q HN 0.440 nan 8.270 nan 0.000 0.385 485 L N 6.358 127.523 121.223 -0.097 0.000 2.313 485 L HA 0.114 4.454 4.340 -0.001 0.000 0.282 485 L C 0.693 177.511 176.870 -0.086 0.000 1.092 485 L CA -0.152 54.619 54.840 -0.114 0.000 0.831 485 L CB 0.424 42.443 42.059 -0.066 0.000 1.159 485 L HN 0.782 nan 8.230 nan 0.000 0.442 486 L N 4.329 125.459 121.223 -0.154 0.000 2.269 486 L HA 0.275 4.614 4.340 -0.001 0.000 0.200 486 L C 0.075 177.007 176.870 0.104 0.000 1.069 486 L CA 0.492 55.303 54.840 -0.048 0.000 0.804 486 L CB 0.165 42.168 42.059 -0.092 0.000 0.987 486 L HN 0.549 nan 8.230 nan 0.000 0.468 487 F N -1.387 118.580 119.950 0.028 0.000 2.741 487 F HA 0.495 5.021 4.527 -0.002 0.000 0.311 487 F C -1.048 174.765 175.800 0.021 0.000 1.149 487 F CA -1.364 56.633 58.000 -0.004 0.000 0.930 487 F CB 1.046 39.971 39.000 -0.124 0.000 1.312 487 F HN -0.076 nan 8.300 nan 0.000 0.450 488 E N 0.946 121.373 120.200 0.379 0.000 2.222 488 E HA 0.770 5.119 4.350 -0.001 0.000 0.267 488 E C -0.967 175.850 176.600 0.362 0.000 0.963 488 E CA -0.816 55.766 56.400 0.303 0.000 0.837 488 E CB 2.350 32.161 29.700 0.186 0.000 1.183 488 E HN 1.119 nan 8.360 nan 0.000 0.403 489 C N -0.318 119.160 119.300 0.297 0.000 3.332 489 C HA 0.696 5.155 4.460 -0.001 0.000 0.329 489 C C -1.216 173.845 174.990 0.117 0.000 1.434 489 C CA -1.160 57.993 59.018 0.226 0.000 1.314 489 C CB 0.893 28.819 27.740 0.309 0.000 1.664 489 C HN 0.857 nan 8.230 nan 0.000 0.457 490 K N 0.797 121.228 120.400 0.052 0.000 2.358 490 K HA 0.627 4.947 4.320 -0.001 0.000 0.260 490 K C -1.279 175.221 176.600 -0.167 0.000 0.956 490 K CA -0.419 55.789 56.287 -0.132 0.000 0.834 490 K CB 1.717 34.046 32.500 -0.284 0.000 1.102 490 K HN 0.644 nan 8.250 nan 0.000 0.431 491 L N 4.970 126.070 121.223 -0.205 0.000 2.268 491 L HA 0.308 4.647 4.340 -0.001 0.000 0.289 491 L C -1.219 175.458 176.870 -0.321 0.000 1.064 491 L CA -0.050 54.676 54.840 -0.190 0.000 0.824 491 L CB -0.198 41.773 42.059 -0.146 0.000 1.202 491 L HN 0.441 nan 8.230 nan 0.000 0.433 492 Y N 3.626 123.664 120.300 -0.436 0.000 2.326 492 Y HA 0.130 4.679 4.550 -0.001 0.000 0.333 492 Y C 1.625 177.286 175.900 -0.399 0.000 1.240 492 Y CA 0.075 57.873 58.100 -0.502 0.000 1.365 492 Y CB 0.537 38.433 38.460 -0.941 0.000 1.289 492 Y HN 0.614 nan 8.280 nan 0.000 0.548 493 N N 1.100 119.753 118.700 -0.079 0.000 2.289 493 N HA -0.134 4.605 4.740 -0.001 0.000 0.184 493 N C 0.824 176.201 175.510 -0.222 0.000 1.016 493 N CA 1.039 54.023 53.050 -0.109 0.000 0.872 493 N CB -0.080 38.367 38.487 -0.065 0.000 0.973 493 N HN 0.624 nan 8.380 nan 0.000 0.433 494 E N -0.540 119.529 120.200 -0.219 0.000 2.512 494 E HA 0.219 4.568 4.350 -0.001 0.000 0.195 494 E C 0.780 177.489 176.600 0.181 0.000 1.083 494 E CA 0.225 56.525 56.400 -0.167 0.000 0.873 494 E CB -0.387 29.337 29.700 0.040 0.000 0.897 494 E HN 0.304 nan 8.360 nan 0.000 0.514 495 G N 0.494 109.310 108.800 0.027 0.000 2.203 495 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 495 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 495 G C -0.493 174.569 174.900 0.269 0.000 1.058 495 G CA 0.164 45.329 45.100 0.109 0.000 0.781 495 G HN 0.337 nan 8.290 nan 0.000 0.496 496 Y N -2.070 118.330 120.300 0.165 0.000 2.562 496 Y HA 0.820 5.369 4.550 -0.001 0.000 0.345 496 Y C -0.363 175.708 175.900 0.286 0.000 1.045 496 Y CA -2.299 55.941 58.100 0.235 0.000 1.028 496 Y CB 1.279 39.860 38.460 0.202 0.000 1.297 496 Y HN 0.120 nan 8.280 nan 0.000 0.463 497 I N 2.813 123.633 120.570 0.417 0.000 2.460 497 I HA 0.780 4.950 4.170 -0.001 0.000 0.298 497 I C -0.377 176.033 176.117 0.488 0.000 0.989 497 I CA -1.141 60.355 61.300 0.327 0.000 1.173 497 I CB 1.922 40.075 38.000 0.255 0.000 1.338 497 I HN 0.905 nan 8.210 nan 0.000 0.456 498 A N 6.693 129.777 122.820 0.439 0.000 2.355 498 A HA 0.855 5.175 4.320 -0.001 0.000 0.317 498 A C -1.150 176.579 177.584 0.241 0.000 1.094 498 A CA -0.422 51.917 52.037 0.503 0.000 0.764 498 A CB 1.123 20.583 19.000 0.767 0.000 1.230 498 A HN 0.542 nan 8.150 nan 0.000 0.448 499 L N 0.858 122.163 121.223 0.137 0.000 2.330 499 L HA 0.586 4.926 4.340 -0.001 0.000 0.271 499 L C 0.711 177.648 176.870 0.111 0.000 1.013 499 L CA -0.142 54.715 54.840 0.027 0.000 0.816 499 L CB 2.163 44.116 42.059 -0.176 0.000 1.287 499 L HN 0.640 nan 8.230 nan 0.000 0.435 500 S N 1.793 117.561 115.700 0.114 0.000 2.439 500 S HA 0.523 4.992 4.470 -0.001 0.000 0.282 500 S C -1.400 173.317 174.600 0.196 0.000 1.170 500 S CA -0.096 58.187 58.200 0.139 0.000 1.054 500 S CB -0.219 63.051 63.200 0.116 0.000 0.956 500 S HN 0.438 nan 8.310 nan 0.000 0.490 501 Y N 2.983 123.296 120.300 0.022 0.000 2.399 501 Y HA 0.411 4.960 4.550 -0.001 0.000 0.327 501 Y C -0.038 175.866 175.900 0.006 0.000 1.111 501 Y CA -0.660 57.451 58.100 0.019 0.000 1.047 501 Y CB 1.320 39.792 38.460 0.020 0.000 1.259 501 Y HN 0.479 nan 8.280 nan 0.000 0.434 502 S N 2.823 118.234 115.700 -0.482 0.000 2.559 502 S HA 0.265 4.734 4.470 -0.001 0.000 0.226 502 S C 0.709 174.947 174.600 -0.604 0.000 1.000 502 S CA 0.166 58.123 58.200 -0.404 0.000 0.948 502 S CB 0.360 63.444 63.200 -0.193 0.000 0.870 502 S HN 0.953 nan 8.310 nan 0.000 0.497 503 G N 1.750 109.792 108.800 -1.264 0.000 2.667 503 G HA2 0.312 4.272 3.960 -0.001 0.000 0.250 503 G HA3 0.312 4.272 3.960 -0.001 0.000 0.250 503 G C 0.853 175.481 174.900 -0.454 0.000 1.212 503 G CA 0.155 44.761 45.100 -0.822 0.000 0.874 503 G HN 0.362 nan 8.290 nan 0.000 0.561 504 S N -0.107 115.498 115.700 -0.157 0.000 2.475 504 S HA 0.270 4.739 4.470 -0.001 0.000 0.224 504 S C 1.307 175.929 174.600 0.036 0.000 1.042 504 S CA 0.501 58.668 58.200 -0.054 0.000 0.935 504 S CB -0.031 63.144 63.200 -0.041 0.000 0.801 504 S HN 0.915 nan 8.310 nan 0.000 0.509 505 G N 2.196 111.046 108.800 0.082 0.000 2.535 505 G HA2 0.600 4.560 3.960 -0.001 0.000 0.303 505 G HA3 0.600 4.560 3.960 -0.001 0.000 0.303 505 G C -3.044 171.935 174.900 0.132 0.000 1.237 505 G CA -1.989 43.163 45.100 0.088 0.000 0.986 505 G HN 0.196 nan 8.290 nan 0.000 0.494 506 P HA 0.217 nan 4.420 nan 0.000 0.268 506 P C -0.817 176.399 177.300 -0.139 0.000 1.205 506 P CA -0.212 62.868 63.100 -0.034 0.000 0.771 506 P CB 1.238 32.915 31.700 -0.039 0.000 0.858 507 L N 3.397 124.414 121.223 -0.344 0.000 2.372 507 L HA 0.454 4.793 4.340 -0.001 0.000 0.274 507 L C -0.055 176.337 176.870 -0.798 0.000 0.988 507 L CA -0.151 54.337 54.840 -0.588 0.000 0.833 507 L CB 1.259 42.739 42.059 -0.965 0.000 1.236 507 L HN 0.449 nan 8.230 nan 0.000 0.410 508 T N 1.054 115.218 114.554 -0.649 0.000 2.934 508 T HA 0.732 5.081 4.350 -0.001 0.000 0.283 508 T C -0.235 173.985 174.700 -0.800 0.000 1.005 508 T CA -0.361 61.396 62.100 -0.572 0.000 1.041 508 T CB 0.935 69.674 68.868 -0.215 0.000 1.042 508 T HN 0.247 nan 8.240 nan 0.000 0.505 509 F N 0.272 120.224 119.950 0.002 0.000 2.579 509 F HA 0.609 5.135 4.527 -0.002 0.000 0.324 509 F C -2.337 173.533 175.800 0.117 0.000 1.058 509 F CA -2.781 55.274 58.000 0.092 0.000 0.944 509 F CB 0.791 39.904 39.000 0.189 0.000 1.245 509 F HN 0.394 nan 8.300 nan 0.000 0.477 510 P HA 0.094 nan 4.420 nan 0.000 0.267 510 P C 0.351 177.846 177.300 0.324 0.000 1.200 510 P CA 0.027 63.279 63.100 0.254 0.000 0.772 510 P CB 0.432 32.247 31.700 0.192 0.000 0.855 511 T N -3.140 111.554 114.554 0.234 0.000 3.176 511 T HA 0.086 4.435 4.350 -0.001 0.000 0.263 511 T C 0.348 175.169 174.700 0.202 0.000 1.021 511 T CA -0.166 62.086 62.100 0.253 0.000 0.905 511 T CB -0.516 68.468 68.868 0.194 0.000 1.057 511 T HN 0.367 nan 8.240 nan 0.000 0.558 512 D N 0.255 120.725 120.400 0.117 0.000 2.462 512 D HA 0.279 4.918 4.640 -0.001 0.000 0.221 512 D C 0.893 177.102 176.300 -0.151 0.000 1.173 512 D CA -0.487 53.517 54.000 0.006 0.000 0.831 512 D CB -0.122 40.675 40.800 -0.004 0.000 1.001 512 D HN 0.438 nan 8.370 nan 0.000 0.499 513 G N 0.632 109.223 108.800 -0.348 0.000 2.568 513 G HA2 0.660 4.619 3.960 -0.001 0.000 0.293 513 G HA3 0.660 4.619 3.960 -0.001 0.000 0.293 513 G C -0.147 174.359 174.900 -0.657 0.000 1.347 513 G CA -0.980 43.584 45.100 -0.892 0.000 1.039 513 G HN 0.338 nan 8.290 nan 0.000 0.523 514 I N -3.390 116.785 120.570 -0.657 0.000 2.686 514 I HA 0.617 4.786 4.170 -0.001 0.000 0.295 514 I C -1.486 174.486 176.117 -0.242 0.000 1.114 514 I CA -1.146 60.018 61.300 -0.227 0.000 1.038 514 I CB 2.394 40.311 38.000 -0.137 0.000 1.238 514 I HN 0.229 nan 8.210 nan 0.000 0.420 515 F N 2.785 122.839 119.950 0.172 0.000 2.420 515 F HA 0.461 4.987 4.527 -0.002 0.000 0.352 515 F C 0.401 176.191 175.800 -0.016 0.000 1.108 515 F CA -0.012 58.079 58.000 0.151 0.000 1.162 515 F CB 1.145 40.303 39.000 0.263 0.000 1.118 515 F HN 0.487 nan 8.300 nan 0.000 0.510 516 E N 2.033 122.298 120.200 0.109 0.000 2.210 516 E HA 0.403 4.752 4.350 -0.001 0.000 0.266 516 E C -1.086 175.499 176.600 -0.025 0.000 0.883 516 E CA -0.892 55.506 56.400 -0.004 0.000 0.761 516 E CB 2.450 32.121 29.700 -0.049 0.000 1.156 516 E HN 0.261 nan 8.360 nan 0.000 0.412 517 V N 3.766 123.624 119.914 -0.094 0.000 2.637 517 V HA -0.021 4.098 4.120 -0.001 0.000 0.296 517 V C 0.822 176.821 176.094 -0.158 0.000 1.046 517 V CA 0.315 62.516 62.300 -0.166 0.000 1.066 517 V CB 1.292 32.959 31.823 -0.260 0.000 0.968 517 V HN 0.643 nan 8.190 nan 0.000 0.483 518 V N 2.978 122.786 119.914 -0.175 0.000 2.806 518 V HA 0.244 4.364 4.120 -0.001 0.000 0.239 518 V C 0.528 176.514 176.094 -0.180 0.000 1.113 518 V CA 1.114 63.327 62.300 -0.145 0.000 1.137 518 V CB 0.710 32.471 31.823 -0.103 0.000 0.865 518 V HN 0.984 nan 8.190 nan 0.000 0.482 519 S N -2.781 112.764 115.700 -0.259 0.000 2.633 519 S HA 0.356 4.826 4.470 -0.001 0.000 0.271 519 S C -1.705 172.688 174.600 -0.345 0.000 1.112 519 S CA -1.078 56.965 58.200 -0.261 0.000 0.828 519 S CB 0.115 63.236 63.200 -0.132 0.000 1.086 519 S HN 0.202 nan 8.310 nan 0.000 0.461 520 W N 1.450 122.661 121.300 -0.148 0.000 2.193 520 W HA 0.482 5.141 4.660 -0.001 0.000 0.338 520 W C 0.549 176.946 176.519 -0.204 0.000 1.310 520 W CA 0.329 57.577 57.345 -0.161 0.000 1.243 520 W CB 0.773 30.165 29.460 -0.114 0.000 1.165 520 W HN 0.744 nan 8.180 nan 0.000 0.566 521 V N 1.171 121.097 119.914 0.019 0.000 3.078 521 V HA 0.659 4.778 4.120 -0.001 0.000 0.311 521 V C -2.494 173.597 176.094 -0.005 0.000 1.138 521 V CA -3.193 59.033 62.300 -0.124 0.000 1.007 521 V CB 1.742 33.247 31.823 -0.530 0.000 1.045 521 V HN 0.317 nan 8.190 nan 0.000 0.432 522 P HA 0.309 nan 4.420 nan 0.000 0.276 522 P C 0.542 177.898 177.300 0.093 0.000 1.252 522 P CA -0.413 62.732 63.100 0.075 0.000 0.802 522 P CB 1.225 32.983 31.700 0.096 0.000 1.035 523 R N 0.847 121.410 120.500 0.105 0.000 2.119 523 R HA -0.142 4.197 4.340 -0.001 0.000 0.246 523 R C 1.664 178.076 176.300 0.188 0.000 1.146 523 R CA 1.691 57.895 56.100 0.174 0.000 0.962 523 R CB -0.668 29.736 30.300 0.174 0.000 0.863 523 R HN 0.467 nan 8.270 nan 0.000 0.442 524 L N 0.209 121.523 121.223 0.153 0.000 2.612 524 L HA 0.040 4.380 4.340 -0.001 0.000 0.230 524 L C 0.359 177.315 176.870 0.143 0.000 1.140 524 L CA -0.481 54.440 54.840 0.136 0.000 0.896 524 L CB -0.216 41.898 42.059 0.092 0.000 1.065 524 L HN 0.168 nan 8.230 nan 0.000 0.447 525 Y N 1.824 122.147 120.300 0.038 0.000 2.620 525 Y HA 0.023 4.572 4.550 -0.001 0.000 0.330 525 Y C 0.691 176.613 175.900 0.038 0.000 1.186 525 Y CA -0.211 57.904 58.100 0.026 0.000 1.467 525 Y CB 0.423 38.883 38.460 0.001 0.000 1.262 525 Y HN 0.081 nan 8.280 nan 0.000 0.550 526 Q N 5.901 125.475 119.800 -0.376 0.000 2.331 526 Q HA 0.380 4.720 4.340 -0.001 0.000 0.257 526 Q C -1.550 174.316 176.000 -0.224 0.000 0.957 526 Q CA -0.265 55.419 55.803 -0.199 0.000 0.923 526 Q CB 0.497 29.138 28.738 -0.161 0.000 1.212 526 Q HN 0.812 nan 8.270 nan 0.000 0.443 527 L N 2.534 123.769 121.223 0.021 0.000 2.436 527 L HA 0.480 4.819 4.340 -0.001 0.000 0.265 527 L C 0.296 177.202 176.870 0.059 0.000 1.168 527 L CA -0.688 54.212 54.840 0.101 0.000 0.815 527 L CB 0.790 42.942 42.059 0.154 0.000 1.109 527 L HN 0.775 nan 8.230 nan 0.000 0.462 528 A N 2.585 125.456 122.820 0.084 0.000 2.524 528 A HA 0.258 4.577 4.320 -0.001 0.000 0.250 528 A C 0.419 178.063 177.584 0.100 0.000 1.078 528 A CA -0.157 51.928 52.037 0.080 0.000 0.761 528 A CB -0.056 19.001 19.000 0.094 0.000 1.012 528 A HN 0.715 nan 8.150 nan 0.000 0.500 529 S N -0.052 115.703 115.700 0.092 0.000 2.600 529 S HA 0.470 4.940 4.470 -0.001 0.000 0.265 529 S C 0.466 175.152 174.600 0.143 0.000 1.325 529 S CA 0.074 58.343 58.200 0.115 0.000 1.002 529 S CB 0.969 64.229 63.200 0.101 0.000 0.921 529 S HN 1.429 nan 8.310 nan 0.000 0.554 530 V N -1.600 118.429 119.914 0.192 0.000 3.074 530 V HA 1.091 5.210 4.120 -0.001 0.000 0.314 530 V C 0.094 176.371 176.094 0.306 0.000 1.117 530 V CA -0.530 61.903 62.300 0.222 0.000 1.014 530 V CB 1.502 33.450 31.823 0.208 0.000 1.057 530 V HN 0.997 nan 8.190 nan 0.000 0.438 531 G N -0.225 108.730 108.800 0.257 0.000 2.645 531 G HA2 0.554 4.513 3.960 -0.001 0.000 0.292 531 G HA3 0.554 4.513 3.960 -0.001 0.000 0.292 531 G C -1.018 173.975 174.900 0.155 0.000 1.415 531 G CA -0.121 45.148 45.100 0.281 0.000 0.785 531 G HN 1.178 nan 8.290 nan 0.000 0.483 532 S N -0.990 114.793 115.700 0.139 0.000 2.564 532 S HA 0.190 4.659 4.470 -0.001 0.000 0.278 532 S C 1.596 176.225 174.600 0.047 0.000 1.333 532 S CA -0.598 57.629 58.200 0.045 0.000 1.048 532 S CB 0.324 63.551 63.200 0.045 0.000 0.900 532 S HN 0.425 nan 8.310 nan 0.000 0.505 533 L N 3.295 124.534 121.223 0.025 0.000 2.376 533 L HA 0.105 4.444 4.340 -0.001 0.000 0.219 533 L C 1.400 178.284 176.870 0.024 0.000 1.133 533 L CA 0.366 55.225 54.840 0.033 0.000 0.816 533 L CB -0.607 41.471 42.059 0.031 0.000 0.933 533 L HN 0.710 nan 8.230 nan 0.000 0.449 534 A N 0.233 123.062 122.820 0.015 0.000 2.350 534 A HA 0.304 4.623 4.320 -0.001 0.000 0.293 534 A C 1.200 178.795 177.584 0.019 0.000 1.231 534 A CA -0.015 52.030 52.037 0.013 0.000 0.883 534 A CB -0.020 18.982 19.000 0.004 0.000 1.133 534 A HN 0.335 nan 8.150 nan 0.000 0.533 535 T N 0.623 115.188 114.554 0.019 0.000 3.107 535 T HA 0.260 4.609 4.350 -0.001 0.000 0.249 535 T C 0.922 175.631 174.700 0.014 0.000 1.096 535 T CA 0.371 62.483 62.100 0.020 0.000 1.012 535 T CB -0.186 68.694 68.868 0.020 0.000 0.977 535 T HN 0.879 nan 8.240 nan 0.000 0.527 536 G N 2.166 110.973 108.800 0.011 0.000 2.380 536 G HA2 0.462 4.421 3.960 -0.001 0.000 0.242 536 G HA3 0.462 4.421 3.960 -0.001 0.000 0.242 536 G C -0.165 174.738 174.900 0.007 0.000 1.298 536 G CA -0.816 44.289 45.100 0.007 0.000 0.878 536 G HN 0.843 nan 8.290 nan 0.000 0.542 537 R N 1.059 121.562 120.500 0.005 0.000 2.781 537 R HA 0.689 5.029 4.340 -0.001 0.000 0.269 537 R C -1.046 175.255 176.300 0.002 0.000 1.025 537 R CA -1.127 54.974 56.100 0.003 0.000 0.914 537 R CB 1.258 31.560 30.300 0.003 0.000 1.236 537 R HN 0.352 nan 8.270 nan 0.000 0.465 538 M N 1.679 121.279 119.600 0.000 0.000 2.664 538 M HA 0.275 4.754 4.480 -0.001 0.000 0.314 538 M C 0.650 176.949 176.300 -0.001 0.000 1.200 538 M CA -1.130 54.170 55.300 -0.001 0.000 0.916 538 M CB 1.431 34.030 32.600 -0.001 0.000 1.717 538 M HN 0.694 nan 8.290 nan 0.000 0.470 539 L N 2.192 123.414 121.223 -0.001 0.000 2.046 539 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 539 L C 0.715 177.584 176.870 -0.002 0.000 1.077 539 L CA 2.063 56.902 54.840 -0.002 0.000 0.747 539 L CB -0.289 41.769 42.059 -0.001 0.000 0.896 539 L HN 0.936 nan 8.230 nan 0.000 0.432 540 K N 0.000 120.399 120.400 -0.002 0.000 2.780 540 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 540 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 540 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 540 K HN 0.000 nan 8.250 nan 0.000 0.543