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 2iye_1_C DATA FIRST_RESID 384 DATA SEQUENCE ALSLYEKMLH KGMIIKNSNV YEKIKEIDTI IFDKTGTLTY GTPIVTQFIG DATA SEQUENCE DSLSLAYAAS VEALSSHPIA KAIVKYAKEQ GVKILEVKDF KEISGIGVRG DATA SEQUENCE KISDKIIEVK KAEXXXDIAV YINGEPIASF NISDVPRPNL KDYLEKLKNE DATA SEQUENCE GLKIIILSGD KEDKVKELSK ELNIQEYYSN LSPEDKVRII EKLKQNGNKV DATA SEQUENCE LMIGDGVNDA AALALADVSV AMGNGVDISK NVADIILVSN DIGTLLGLIK DATA SEQUENCE NR 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 384 A HA 0.000 nan 4.320 nan 0.000 0.244 384 A C 0.000 177.585 177.584 0.001 0.000 1.274 384 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 384 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 385 L N 2.087 123.311 121.223 0.002 0.000 2.312 385 L HA 0.518 4.855 4.340 -0.004 0.000 0.281 385 L C 1.107 177.991 176.870 0.024 0.000 1.070 385 L CA -0.172 54.673 54.840 0.009 0.000 0.805 385 L CB 1.504 43.561 42.059 -0.004 0.000 1.174 385 L HN 0.876 nan 8.230 nan 0.000 0.434 386 S N 2.101 117.827 115.700 0.043 0.000 2.691 386 S HA -0.159 4.309 4.470 -0.004 0.000 0.320 386 S C 1.036 175.684 174.600 0.081 0.000 1.241 386 S CA -0.403 57.840 58.200 0.073 0.000 1.028 386 S CB 0.355 63.627 63.200 0.120 0.000 0.726 386 S HN 0.621 nan 8.310 nan 0.000 0.488 387 L N 3.352 124.620 121.223 0.076 0.000 2.127 387 L HA -0.039 4.299 4.340 -0.004 0.000 0.211 387 L C 2.021 178.987 176.870 0.160 0.000 1.089 387 L CA 2.075 56.953 54.840 0.063 0.000 0.757 387 L CB -1.627 40.420 42.059 -0.021 0.000 0.899 387 L HN 0.927 nan 8.230 nan 0.000 0.434 388 Y N 0.614 120.970 120.300 0.094 0.000 2.181 388 Y HA -0.246 4.301 4.550 -0.004 0.000 0.288 388 Y C 2.408 178.352 175.900 0.073 0.000 1.146 388 Y CA 2.206 60.367 58.100 0.101 0.000 1.164 388 Y CB -0.160 38.345 38.460 0.075 0.000 0.982 388 Y HN 0.388 nan 8.280 nan 0.000 0.515 389 E N -0.085 120.142 120.200 0.046 0.000 2.153 389 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 389 E C 2.068 178.638 176.600 -0.051 0.000 0.988 389 E CA 1.269 57.639 56.400 -0.051 0.000 0.811 389 E CB -0.052 29.662 29.700 0.023 0.000 0.746 389 E HN 0.481 nan 8.360 nan 0.000 0.466 390 K N -0.019 120.381 120.400 0.001 0.000 2.057 390 K HA -0.107 4.210 4.320 -0.004 0.000 0.207 390 K C 2.110 178.733 176.600 0.038 0.000 1.049 390 K CA 1.164 57.471 56.287 0.033 0.000 0.931 390 K CB 0.012 32.530 32.500 0.029 0.000 0.714 390 K HN 0.082 nan 8.250 nan 0.000 0.440 391 M N 0.623 120.226 119.600 0.004 0.000 2.099 391 M HA -0.108 4.369 4.480 -0.004 0.000 0.262 391 M C 2.261 178.531 176.300 -0.049 0.000 1.067 391 M CA 1.482 56.782 55.300 -0.001 0.000 1.124 391 M CB -0.860 31.755 32.600 0.026 0.000 1.353 391 M HN 0.155 nan 8.290 nan 0.000 0.410 392 L N -0.883 120.246 121.223 -0.157 0.000 2.081 392 L HA -0.274 4.064 4.340 -0.004 0.000 0.212 392 L C 2.496 179.373 176.870 0.011 0.000 1.080 392 L CA 1.318 56.073 54.840 -0.143 0.000 0.754 392 L CB -0.808 41.096 42.059 -0.258 0.000 0.893 392 L HN 0.348 nan 8.230 nan 0.000 0.433 393 H N 0.137 119.158 119.070 -0.082 0.000 2.559 393 H HA -0.051 4.503 4.556 -0.004 0.000 0.273 393 H C 1.634 176.945 175.328 -0.028 0.000 1.000 393 H CA 1.042 57.063 56.048 -0.045 0.000 1.195 393 H CB 0.169 29.911 29.762 -0.034 0.000 1.368 393 H HN 0.210 nan 8.280 nan 0.000 0.592 394 K N -1.412 118.987 120.400 -0.001 0.000 2.358 394 K HA 0.242 4.559 4.320 -0.004 0.000 0.197 394 K C 0.653 177.238 176.600 -0.026 0.000 1.025 394 K CA 0.455 56.718 56.287 -0.040 0.000 1.104 394 K CB 1.078 33.572 32.500 -0.011 0.000 0.855 394 K HN 0.279 nan 8.250 nan 0.000 0.531 395 G N 1.855 110.645 108.800 -0.016 0.000 2.140 395 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.211 395 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.211 395 G C -0.219 174.678 174.900 -0.006 0.000 1.013 395 G CA -0.282 44.812 45.100 -0.010 0.000 0.705 395 G HN 0.114 nan 8.290 nan 0.000 0.508 396 M N 0.238 119.829 119.600 -0.015 0.000 2.393 396 M HA 0.551 5.029 4.480 -0.004 0.000 0.299 396 M C -0.024 176.255 176.300 -0.034 0.000 1.103 396 M CA -0.726 54.567 55.300 -0.011 0.000 0.910 396 M CB 2.334 34.936 32.600 0.003 0.000 1.659 396 M HN 0.048 nan 8.290 nan 0.000 0.445 397 I N 4.155 124.718 120.570 -0.010 0.000 2.315 397 I HA 0.390 4.558 4.170 -0.004 0.000 0.291 397 I C -0.431 175.714 176.117 0.046 0.000 1.006 397 I CA -0.767 60.544 61.300 0.018 0.000 1.265 397 I CB 0.916 38.953 38.000 0.062 0.000 1.387 397 I HN 0.481 nan 8.210 nan 0.000 0.475 398 I N 5.987 126.616 120.570 0.097 0.000 2.498 398 I HA 0.264 4.431 4.170 -0.004 0.000 0.301 398 I C 0.677 176.843 176.117 0.083 0.000 0.984 398 I CA -0.312 61.015 61.300 0.046 0.000 1.204 398 I CB 1.738 39.739 38.000 0.002 0.000 1.362 398 I HN 0.640 nan 8.210 nan 0.000 0.471 399 K N 4.403 124.793 120.400 -0.016 0.000 2.189 399 K HA 0.063 4.380 4.320 -0.004 0.000 0.218 399 K C 1.161 177.742 176.600 -0.032 0.000 1.031 399 K CA 0.636 56.914 56.287 -0.014 0.000 0.962 399 K CB 0.027 32.509 32.500 -0.030 0.000 1.005 399 K HN 0.682 nan 8.250 nan 0.000 0.459 400 N N -0.331 118.335 118.700 -0.057 0.000 2.204 400 N HA 0.046 4.783 4.740 -0.004 0.000 0.219 400 N C -0.700 174.791 175.510 -0.032 0.000 1.151 400 N CA 0.664 53.690 53.050 -0.039 0.000 0.867 400 N CB 0.932 39.401 38.487 -0.031 0.000 1.043 400 N HN 0.345 nan 8.380 nan 0.000 0.516 401 S N 0.096 115.738 115.700 -0.096 0.000 3.017 401 S HA -0.270 4.197 4.470 -0.004 0.000 0.283 401 S C 0.803 175.428 174.600 0.042 0.000 1.304 401 S CA 1.407 59.583 58.200 -0.039 0.000 1.224 401 S CB -2.169 61.163 63.200 0.221 0.000 1.480 401 S HN 0.809 nan 8.310 nan 0.000 0.698 402 N N 0.245 118.936 118.700 -0.015 0.000 2.446 402 N HA 0.072 4.809 4.740 -0.004 0.000 0.179 402 N C 1.645 177.135 175.510 -0.033 0.000 1.054 402 N CA 0.798 53.850 53.050 0.004 0.000 0.905 402 N CB -0.004 38.481 38.487 -0.003 0.000 0.973 402 N HN 0.380 nan 8.380 nan 0.000 0.448 403 V N 0.486 120.324 119.914 -0.126 0.000 2.407 403 V HA -0.242 3.875 4.120 -0.004 0.000 0.248 403 V C 1.379 177.399 176.094 -0.122 0.000 1.055 403 V CA 1.677 63.879 62.300 -0.164 0.000 1.049 403 V CB -0.714 30.959 31.823 -0.249 0.000 0.662 403 V HN 0.330 nan 8.190 nan 0.000 0.455 404 Y N 1.633 121.942 120.300 0.015 0.000 2.165 404 Y HA -0.206 4.342 4.550 -0.004 0.000 0.286 404 Y C 2.583 178.488 175.900 0.008 0.000 1.155 404 Y CA 2.030 60.138 58.100 0.013 0.000 1.164 404 Y CB -0.463 38.008 38.460 0.018 0.000 0.978 404 Y HN 0.614 nan 8.280 nan 0.000 0.513 405 E N -0.340 119.958 120.200 0.163 0.000 2.474 405 E HA -0.025 4.323 4.350 -0.004 0.000 0.194 405 E C 1.773 178.403 176.600 0.050 0.000 1.041 405 E CA 0.272 56.729 56.400 0.094 0.000 0.874 405 E CB -0.043 29.704 29.700 0.079 0.000 0.914 405 E HN 0.322 nan 8.360 nan 0.000 0.498 406 K N 0.656 121.075 120.400 0.031 0.000 2.262 406 K HA 0.155 4.472 4.320 -0.004 0.000 0.200 406 K C 1.921 178.523 176.600 0.003 0.000 1.049 406 K CA 0.119 56.410 56.287 0.007 0.000 0.979 406 K CB 0.209 32.701 32.500 -0.012 0.000 0.773 406 K HN 0.164 nan 8.250 nan 0.000 0.474 407 I N 1.473 122.050 120.570 0.011 0.000 2.202 407 I HA -0.310 3.857 4.170 -0.004 0.000 0.242 407 I C 1.775 177.899 176.117 0.012 0.000 1.091 407 I CA 1.323 62.627 61.300 0.007 0.000 1.368 407 I CB -0.200 37.813 38.000 0.021 0.000 1.058 407 I HN 0.149 nan 8.210 nan 0.000 0.410 408 K N 0.881 121.297 120.400 0.026 0.000 2.184 408 K HA -0.270 4.048 4.320 -0.004 0.000 0.210 408 K C 1.523 178.129 176.600 0.010 0.000 1.048 408 K CA 2.308 58.608 56.287 0.022 0.000 0.931 408 K CB -0.390 32.126 32.500 0.026 0.000 0.718 408 K HN 0.620 nan 8.250 nan 0.000 0.465 409 E N 1.203 121.406 120.200 0.005 0.000 2.481 409 E HA 0.066 4.413 4.350 -0.004 0.000 0.198 409 E C 0.685 177.280 176.600 -0.007 0.000 1.027 409 E CA -0.244 56.156 56.400 -0.000 0.000 0.900 409 E CB -0.241 29.459 29.700 0.001 0.000 0.993 409 E HN 0.398 nan 8.360 nan 0.000 0.482 410 I N 0.641 121.204 120.570 -0.011 0.000 2.634 410 I HA 0.136 4.304 4.170 -0.004 0.000 0.284 410 I C -0.266 175.839 176.117 -0.020 0.000 1.124 410 I CA -0.220 61.068 61.300 -0.020 0.000 1.417 410 I CB 0.894 38.876 38.000 -0.031 0.000 1.396 410 I HN -0.080 nan 8.210 nan 0.000 0.571 411 D N 1.719 122.106 120.400 -0.022 0.000 2.500 411 D HA 0.123 4.760 4.640 -0.004 0.000 0.218 411 D C -0.094 176.190 176.300 -0.026 0.000 1.140 411 D CA -0.061 53.926 54.000 -0.020 0.000 0.830 411 D CB 0.573 41.364 40.800 -0.014 0.000 1.055 411 D HN 0.574 nan 8.370 nan 0.000 0.512 412 T N 0.848 115.381 114.554 -0.034 0.000 2.841 412 T HA 0.531 4.879 4.350 -0.004 0.000 0.285 412 T C -0.375 174.284 174.700 -0.069 0.000 0.991 412 T CA -0.514 61.563 62.100 -0.038 0.000 0.966 412 T CB 1.768 70.622 68.868 -0.023 0.000 0.962 412 T HN 0.032 nan 8.240 nan 0.000 0.438 413 I N 3.924 124.439 120.570 -0.093 0.000 2.378 413 I HA 0.491 4.659 4.170 -0.004 0.000 0.291 413 I C -0.449 175.547 176.117 -0.201 0.000 0.992 413 I CA -0.860 60.329 61.300 -0.185 0.000 1.154 413 I CB 1.376 39.239 38.000 -0.229 0.000 1.315 413 I HN 0.445 nan 8.210 nan 0.000 0.448 414 I N 5.917 126.335 120.570 -0.253 0.000 2.433 414 I HA 0.355 4.522 4.170 -0.004 0.000 0.292 414 I C -1.059 174.911 176.117 -0.246 0.000 1.001 414 I CA -0.547 60.666 61.300 -0.145 0.000 1.119 414 I CB 1.786 39.756 38.000 -0.050 0.000 1.289 414 I HN 0.338 nan 8.210 nan 0.000 0.438 415 F N 3.554 123.550 119.950 0.077 0.000 2.361 415 F HA 0.232 4.757 4.527 -0.003 0.000 0.364 415 F C 0.413 176.256 175.800 0.073 0.000 1.117 415 F CA -0.723 57.326 58.000 0.082 0.000 1.071 415 F CB 0.844 39.917 39.000 0.122 0.000 1.188 415 F HN 0.353 nan 8.300 nan 0.000 0.464 416 D N 4.320 124.850 120.400 0.216 0.000 2.422 416 D HA 0.051 4.689 4.640 -0.004 0.000 0.227 416 D C 1.346 177.730 176.300 0.139 0.000 1.190 416 D CA 0.153 54.242 54.000 0.148 0.000 0.905 416 D CB 0.620 41.476 40.800 0.094 0.000 1.034 416 D HN 0.577 nan 8.370 nan 0.000 0.507 417 K N 1.934 122.406 120.400 0.120 0.000 2.056 417 K HA -0.216 4.102 4.320 -0.004 0.000 0.225 417 K C 0.149 176.767 176.600 0.029 0.000 1.053 417 K CA 1.329 57.651 56.287 0.058 0.000 0.966 417 K CB -0.271 32.247 32.500 0.030 0.000 0.735 417 K HN 0.362 nan 8.250 nan 0.000 0.455 418 T N 0.208 114.783 114.554 0.036 0.000 2.761 418 T HA 0.282 4.629 4.350 -0.004 0.000 0.287 418 T C 0.685 175.401 174.700 0.026 0.000 0.931 418 T CA 0.523 62.638 62.100 0.024 0.000 1.164 418 T CB 0.755 69.642 68.868 0.033 0.000 0.876 418 T HN 0.629 nan 8.240 nan 0.000 0.534 419 G N 3.052 111.858 108.800 0.009 0.000 2.195 419 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.246 419 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.246 419 G C 0.927 175.833 174.900 0.010 0.000 0.984 419 G CA 0.919 46.029 45.100 0.018 0.000 0.633 419 G HN 0.915 nan 8.290 nan 0.000 0.525 420 T N -1.541 113.020 114.554 0.012 0.000 3.480 420 T HA 0.368 4.715 4.350 -0.004 0.000 0.229 420 T C 2.257 176.914 174.700 -0.073 0.000 0.944 420 T CA 0.785 62.909 62.100 0.040 0.000 1.388 420 T CB -0.392 68.588 68.868 0.187 0.000 1.180 420 T HN 0.326 nan 8.240 nan 0.000 0.414 421 L N 2.585 123.732 121.223 -0.127 0.000 2.456 421 L HA 0.199 4.537 4.340 -0.004 0.000 0.224 421 L C 1.538 178.242 176.870 -0.277 0.000 1.148 421 L CA 0.712 55.392 54.840 -0.266 0.000 0.825 421 L CB -0.935 40.943 42.059 -0.301 0.000 0.937 421 L HN 0.646 nan 8.230 nan 0.000 0.450 422 T N -4.477 109.942 114.554 -0.225 0.000 2.883 422 T HA 0.448 4.796 4.350 -0.004 0.000 0.284 422 T C -0.376 174.148 174.700 -0.293 0.000 1.041 422 T CA -0.718 61.223 62.100 -0.266 0.000 1.007 422 T CB 1.336 70.140 68.868 -0.108 0.000 1.220 422 T HN -0.147 nan 8.240 nan 0.000 0.552 423 Y N -0.422 119.867 120.300 -0.019 0.000 2.289 423 Y HA 0.519 5.067 4.550 -0.004 0.000 0.332 423 Y C 1.915 177.811 175.900 -0.005 0.000 1.324 423 Y CA 0.037 58.130 58.100 -0.011 0.000 1.478 423 Y CB 0.348 38.801 38.460 -0.011 0.000 1.378 423 Y HN 0.894 nan 8.280 nan 0.000 0.558 424 G N -0.421 108.489 108.800 0.184 0.000 3.210 424 G HA2 0.155 4.112 3.960 -0.004 0.000 0.220 424 G HA3 0.155 4.112 3.960 -0.004 0.000 0.220 424 G C -0.492 174.454 174.900 0.076 0.000 1.200 424 G CA 0.149 45.305 45.100 0.093 0.000 0.834 424 G HN 0.553 nan 8.290 nan 0.000 0.524 425 T N -0.100 114.517 114.554 0.105 0.000 2.965 425 T HA 0.547 4.894 4.350 -0.004 0.000 0.306 425 T C -2.919 171.818 174.700 0.062 0.000 0.991 425 T CA -1.781 60.356 62.100 0.063 0.000 1.001 425 T CB 3.094 71.981 68.868 0.032 0.000 0.984 425 T HN -0.049 nan 8.240 nan 0.000 0.446 426 P HA 0.529 nan 4.420 nan 0.000 0.272 426 P C -0.531 176.786 177.300 0.027 0.000 1.223 426 P CA -0.573 62.552 63.100 0.041 0.000 0.784 426 P CB 0.811 32.536 31.700 0.042 0.000 0.923 427 I N -2.016 118.568 120.570 0.023 0.000 2.802 427 I HA 0.440 4.607 4.170 -0.004 0.000 0.298 427 I C -0.490 175.625 176.117 -0.004 0.000 1.176 427 I CA -1.565 59.745 61.300 0.017 0.000 1.025 427 I CB 2.013 40.032 38.000 0.031 0.000 1.243 427 I HN -0.064 nan 8.210 nan 0.000 0.424 428 V N 3.111 123.003 119.914 -0.036 0.000 2.637 428 V HA 0.167 4.285 4.120 -0.004 0.000 0.296 428 V C 1.341 177.390 176.094 -0.074 0.000 1.046 428 V CA 0.815 63.047 62.300 -0.114 0.000 1.066 428 V CB 1.078 32.661 31.823 -0.399 0.000 0.968 428 V HN 1.060 nan 8.190 nan 0.000 0.483 429 T N 0.595 115.125 114.554 -0.041 0.000 2.975 429 T HA 0.260 4.607 4.350 -0.004 0.000 0.257 429 T C 0.220 174.919 174.700 -0.003 0.000 1.003 429 T CA -0.002 62.094 62.100 -0.005 0.000 0.932 429 T CB 0.239 69.113 68.868 0.011 0.000 1.087 429 T HN 0.655 nan 8.240 nan 0.000 0.512 430 Q N -0.488 119.297 119.800 -0.024 0.000 2.574 430 Q HA 0.520 4.857 4.340 -0.004 0.000 0.265 430 Q C -2.415 173.591 176.000 0.010 0.000 0.975 430 Q CA -0.952 54.852 55.803 0.002 0.000 0.923 430 Q CB 1.752 30.486 28.738 -0.006 0.000 1.518 430 Q HN 0.243 nan 8.270 nan 0.000 0.401 431 F N 4.565 124.420 119.950 -0.158 0.000 2.547 431 F HA 0.699 5.223 4.527 -0.004 0.000 0.316 431 F C -1.828 173.854 175.800 -0.197 0.000 1.121 431 F CA -0.656 57.173 58.000 -0.286 0.000 0.911 431 F CB 1.348 40.216 39.000 -0.220 0.000 1.179 431 F HN 0.511 nan 8.300 nan 0.000 0.443 432 I N 5.962 125.818 120.570 -1.190 0.000 2.418 432 I HA 0.796 4.964 4.170 -0.004 0.000 0.287 432 I C 0.073 175.457 176.117 -1.221 0.000 1.008 432 I CA -0.486 60.268 61.300 -0.911 0.000 1.104 432 I CB 1.349 39.053 38.000 -0.492 0.000 1.264 432 I HN 0.891 nan 8.210 nan 0.000 0.438 433 G N 4.752 113.052 108.800 -0.834 0.000 2.357 433 G HA2 0.111 4.069 3.960 -0.004 0.000 0.289 433 G HA3 0.111 4.069 3.960 -0.004 0.000 0.289 433 G C -2.023 172.804 174.900 -0.122 0.000 1.302 433 G CA -0.775 44.045 45.100 -0.467 0.000 0.936 433 G HN 0.644 nan 8.290 nan 0.000 0.513 434 D N -1.043 119.377 120.400 0.033 0.000 2.437 434 D HA 0.649 5.287 4.640 -0.004 0.000 0.259 434 D C 1.376 177.778 176.300 0.170 0.000 1.118 434 D CA 0.245 54.299 54.000 0.090 0.000 1.017 434 D CB 1.210 42.023 40.800 0.022 0.000 1.120 434 D HN 0.279 nan 8.370 nan 0.000 0.541 435 S N -0.795 114.954 115.700 0.082 0.000 2.402 435 S HA -0.087 4.381 4.470 -0.004 0.000 0.229 435 S C 1.553 176.124 174.600 -0.049 0.000 1.021 435 S CA 0.044 58.260 58.200 0.026 0.000 0.974 435 S CB -0.360 62.832 63.200 -0.014 0.000 0.800 435 S HN 0.504 nan 8.310 nan 0.000 0.484 436 L N 1.379 122.548 121.223 -0.091 0.000 2.093 436 L HA -0.025 4.312 4.340 -0.004 0.000 0.208 436 L C 1.969 178.632 176.870 -0.346 0.000 1.085 436 L CA 1.426 56.110 54.840 -0.260 0.000 0.755 436 L CB -1.139 40.767 42.059 -0.255 0.000 0.904 436 L HN 0.242 nan 8.230 nan 0.000 0.435 437 S N 0.331 115.981 115.700 -0.083 0.000 2.368 437 S HA -0.180 4.287 4.470 -0.004 0.000 0.225 437 S C 1.817 176.503 174.600 0.143 0.000 1.030 437 S CA 1.264 59.514 58.200 0.084 0.000 0.999 437 S CB -0.334 62.984 63.200 0.196 0.000 0.844 437 S HN 0.379 nan 8.310 nan 0.000 0.459 438 L N 2.149 123.427 121.223 0.092 0.000 1.997 438 L HA -0.164 4.174 4.340 -0.004 0.000 0.216 438 L C 2.372 179.234 176.870 -0.013 0.000 1.074 438 L CA 2.204 56.975 54.840 -0.115 0.000 0.763 438 L CB -1.174 40.681 42.059 -0.340 0.000 0.890 438 L HN 0.270 nan 8.230 nan 0.000 0.434 439 A N -1.830 120.955 122.820 -0.059 0.000 1.933 439 A HA -0.221 4.097 4.320 -0.004 0.000 0.218 439 A C 2.123 179.777 177.584 0.115 0.000 1.175 439 A CA 1.730 53.753 52.037 -0.023 0.000 0.628 439 A CB -0.939 18.006 19.000 -0.092 0.000 0.814 439 A HN 0.550 nan 8.150 nan 0.000 0.444 440 Y N -0.168 120.178 120.300 0.077 0.000 2.163 440 Y HA -0.055 4.492 4.550 -0.004 0.000 0.288 440 Y C 2.991 178.958 175.900 0.111 0.000 1.136 440 Y CA 0.278 58.431 58.100 0.089 0.000 1.147 440 Y CB -1.292 37.226 38.460 0.096 0.000 0.987 440 Y HN 0.320 nan 8.280 nan 0.000 0.509 441 A N 0.096 123.106 122.820 0.317 0.000 1.908 441 A HA -0.123 4.194 4.320 -0.004 0.000 0.218 441 A C 2.501 180.191 177.584 0.176 0.000 1.181 441 A CA 2.063 54.263 52.037 0.272 0.000 0.627 441 A CB -1.174 18.062 19.000 0.394 0.000 0.818 441 A HN 0.384 nan 8.150 nan 0.000 0.445 442 A N -0.828 122.076 122.820 0.141 0.000 1.969 442 A HA -0.013 4.304 4.320 -0.004 0.000 0.218 442 A C 2.402 180.032 177.584 0.076 0.000 1.169 442 A CA 1.863 53.944 52.037 0.072 0.000 0.635 442 A CB -0.725 18.301 19.000 0.044 0.000 0.810 442 A HN 0.436 nan 8.150 nan 0.000 0.445 443 S N -0.505 115.263 115.700 0.113 0.000 2.382 443 S HA -0.121 4.347 4.470 -0.004 0.000 0.228 443 S C 1.865 176.520 174.600 0.092 0.000 1.027 443 S CA 1.466 59.726 58.200 0.100 0.000 0.991 443 S CB -0.322 62.964 63.200 0.143 0.000 0.823 443 S HN 0.353 nan 8.310 nan 0.000 0.469 444 V N 1.939 121.933 119.914 0.134 0.000 2.379 444 V HA -0.063 4.055 4.120 -0.004 0.000 0.245 444 V C 2.282 178.485 176.094 0.181 0.000 1.044 444 V CA 1.282 63.691 62.300 0.181 0.000 1.036 444 V CB -0.446 31.494 31.823 0.194 0.000 0.664 444 V HN 0.406 nan 8.190 nan 0.000 0.453 445 E N 0.397 120.668 120.200 0.117 0.000 2.338 445 E HA -0.086 4.262 4.350 -0.004 0.000 0.197 445 E C 2.223 178.848 176.600 0.040 0.000 1.007 445 E CA 1.079 57.530 56.400 0.085 0.000 0.849 445 E CB -0.225 29.486 29.700 0.018 0.000 0.774 445 E HN 0.581 nan 8.360 nan 0.000 0.506 446 A N 0.883 123.708 122.820 0.009 0.000 2.067 446 A HA -0.071 4.246 4.320 -0.004 0.000 0.219 446 A C 2.087 179.607 177.584 -0.105 0.000 1.158 446 A CA 0.637 52.652 52.037 -0.036 0.000 0.661 446 A CB -0.358 18.623 19.000 -0.032 0.000 0.801 446 A HN 0.173 nan 8.150 nan 0.000 0.452 447 L N -0.433 120.668 121.223 -0.203 0.000 2.591 447 L HA 0.111 4.449 4.340 -0.004 0.000 0.228 447 L C 1.072 177.717 176.870 -0.375 0.000 1.133 447 L CA -0.029 54.514 54.840 -0.496 0.000 0.880 447 L CB -0.072 41.286 42.059 -1.168 0.000 1.033 447 L HN 0.344 nan 8.230 nan 0.000 0.450 448 S N -1.610 114.051 115.700 -0.065 0.000 2.664 448 S HA 0.391 4.858 4.470 -0.004 0.000 0.304 448 S C 0.904 175.537 174.600 0.055 0.000 1.099 448 S CA -0.505 57.751 58.200 0.093 0.000 1.003 448 S CB 1.881 65.201 63.200 0.201 0.000 1.092 448 S HN 0.072 nan 8.310 nan 0.000 0.525 449 S N 0.996 116.747 115.700 0.086 0.000 2.520 449 S HA 0.179 4.646 4.470 -0.004 0.000 0.219 449 S C 0.408 175.052 174.600 0.072 0.000 1.028 449 S CA -0.319 57.913 58.200 0.053 0.000 0.921 449 S CB -0.327 62.892 63.200 0.030 0.000 0.844 449 S HN 0.831 nan 8.310 nan 0.000 0.495 450 H N 4.358 123.446 119.070 0.030 0.000 3.152 450 H HA -0.019 4.534 4.556 -0.004 0.000 0.319 450 H C -1.691 173.643 175.328 0.011 0.000 0.994 450 H CA -0.331 55.731 56.048 0.024 0.000 1.370 450 H CB 0.910 30.691 29.762 0.032 0.000 1.322 450 H HN 0.056 nan 8.280 nan 0.000 0.590 451 P HA -0.167 nan 4.420 nan 0.000 0.218 451 P C 1.808 179.208 177.300 0.167 0.000 1.149 451 P CA 0.767 63.885 63.100 0.030 0.000 0.817 451 P CB 0.384 32.042 31.700 -0.070 0.000 0.785 452 I N 0.511 121.336 120.570 0.425 0.000 2.226 452 I HA -0.189 3.979 4.170 -0.004 0.000 0.245 452 I C 2.567 178.708 176.117 0.039 0.000 1.100 452 I CA 1.347 62.743 61.300 0.161 0.000 1.374 452 I CB -1.960 36.058 38.000 0.030 0.000 1.057 452 I HN -0.065 nan 8.210 nan 0.000 0.413 453 A N 1.069 123.937 122.820 0.080 0.000 1.865 453 A HA -0.257 4.061 4.320 -0.004 0.000 0.217 453 A C 2.400 179.983 177.584 -0.001 0.000 1.191 453 A CA 1.969 54.018 52.037 0.019 0.000 0.623 453 A CB -0.668 18.375 19.000 0.072 0.000 0.826 453 A HN 0.341 nan 8.150 nan 0.000 0.444 454 K N -0.467 119.950 120.400 0.027 0.000 2.044 454 K HA -0.172 4.146 4.320 -0.004 0.000 0.210 454 K C 2.267 178.864 176.600 -0.005 0.000 1.049 454 K CA 1.377 57.670 56.287 0.009 0.000 0.927 454 K CB -0.402 32.106 32.500 0.013 0.000 0.713 454 K HN 0.474 nan 8.250 nan 0.000 0.443 455 A N 0.947 123.762 122.820 -0.008 0.000 1.940 455 A HA -0.176 4.141 4.320 -0.004 0.000 0.219 455 A C 2.091 179.650 177.584 -0.041 0.000 1.176 455 A CA 1.476 53.504 52.037 -0.015 0.000 0.631 455 A CB -0.521 18.465 19.000 -0.023 0.000 0.814 455 A HN 0.230 nan 8.150 nan 0.000 0.446 456 I N -0.794 119.701 120.570 -0.124 0.000 2.406 456 I HA -0.137 4.031 4.170 -0.004 0.000 0.249 456 I C 2.180 178.265 176.117 -0.053 0.000 1.122 456 I CA 0.662 61.831 61.300 -0.218 0.000 1.431 456 I CB -0.002 37.712 38.000 -0.476 0.000 1.087 456 I HN 0.144 nan 8.210 nan 0.000 0.424 457 V N 0.797 120.690 119.914 -0.035 0.000 2.427 457 V HA -0.260 3.857 4.120 -0.004 0.000 0.248 457 V C 2.430 178.528 176.094 0.007 0.000 1.051 457 V CA 1.692 63.987 62.300 -0.008 0.000 1.048 457 V CB -0.694 31.123 31.823 -0.010 0.000 0.666 457 V HN 0.389 nan 8.190 nan 0.000 0.456 458 K N -0.396 120.015 120.400 0.019 0.000 2.001 458 K HA -0.225 4.092 4.320 -0.004 0.000 0.208 458 K C 2.304 178.936 176.600 0.053 0.000 1.048 458 K CA 1.773 58.075 56.287 0.025 0.000 0.932 458 K CB -0.388 32.128 32.500 0.026 0.000 0.715 458 K HN 0.466 nan 8.250 nan 0.000 0.437 459 Y N 0.998 121.279 120.300 -0.033 0.000 2.114 459 Y HA -0.286 4.262 4.550 -0.004 0.000 0.282 459 Y C 1.968 177.850 175.900 -0.030 0.000 1.165 459 Y CA 1.925 60.016 58.100 -0.015 0.000 1.148 459 Y CB -0.465 38.004 38.460 0.016 0.000 0.972 459 Y HN 0.198 nan 8.280 nan 0.000 0.504 460 A N 0.126 122.956 122.820 0.017 0.000 1.933 460 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 460 A C 2.232 179.728 177.584 -0.146 0.000 1.175 460 A CA 1.993 53.969 52.037 -0.102 0.000 0.628 460 A CB -0.590 18.398 19.000 -0.019 0.000 0.814 460 A HN 0.541 nan 8.150 nan 0.000 0.444 461 K N -0.561 119.784 120.400 -0.091 0.000 2.103 461 K HA -0.101 4.216 4.320 -0.004 0.000 0.204 461 K C 1.876 178.411 176.600 -0.107 0.000 1.052 461 K CA 1.384 57.622 56.287 -0.080 0.000 0.945 461 K CB -0.123 32.349 32.500 -0.047 0.000 0.722 461 K HN 0.593 nan 8.250 nan 0.000 0.443 462 E N 0.382 120.501 120.200 -0.134 0.000 2.265 462 E HA -0.165 4.183 4.350 -0.004 0.000 0.196 462 E C 1.427 177.905 176.600 -0.204 0.000 0.996 462 E CA 0.754 57.064 56.400 -0.150 0.000 0.832 462 E CB 0.208 29.825 29.700 -0.139 0.000 0.756 462 E HN 0.207 nan 8.360 nan 0.000 0.491 463 Q N -0.900 118.728 119.800 -0.286 0.000 2.403 463 Q HA 0.097 4.435 4.340 -0.004 0.000 0.203 463 Q C 1.191 177.101 176.000 -0.150 0.000 0.932 463 Q CA 0.735 56.391 55.803 -0.247 0.000 0.945 463 Q CB 1.111 29.650 28.738 -0.330 0.000 1.045 463 Q HN 0.389 nan 8.270 nan 0.000 0.511 464 G N 0.852 109.578 108.800 -0.123 0.000 2.159 464 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.256 464 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.256 464 G C 0.413 175.270 174.900 -0.072 0.000 0.977 464 G CA 0.368 45.418 45.100 -0.083 0.000 0.652 464 G HN 0.403 nan 8.290 nan 0.000 0.531 465 V N -1.290 118.573 119.914 -0.085 0.000 3.003 465 V HA 0.805 4.923 4.120 -0.004 0.000 0.305 465 V C 0.435 176.501 176.094 -0.047 0.000 1.078 465 V CA -0.065 62.195 62.300 -0.066 0.000 1.083 465 V CB 1.668 33.444 31.823 -0.078 0.000 1.039 465 V HN 0.800 nan 8.190 nan 0.000 0.481 466 K N 3.179 123.560 120.400 -0.031 0.000 2.221 466 K HA 0.600 4.918 4.320 -0.004 0.000 0.243 466 K C -0.888 175.712 176.600 0.001 0.000 0.968 466 K CA -1.002 55.275 56.287 -0.017 0.000 0.846 466 K CB 1.838 34.330 32.500 -0.013 0.000 1.141 466 K HN 0.556 nan 8.250 nan 0.000 0.434 467 I N 2.681 123.254 120.570 0.005 0.000 2.662 467 I HA 0.245 4.412 4.170 -0.004 0.000 0.291 467 I C 0.396 176.533 176.117 0.033 0.000 1.046 467 I CA -0.598 60.714 61.300 0.020 0.000 1.361 467 I CB 0.476 38.481 38.000 0.008 0.000 1.429 467 I HN 0.649 nan 8.210 nan 0.000 0.558 468 L N 2.994 124.250 121.223 0.056 0.000 2.279 468 L HA 0.449 4.787 4.340 -0.004 0.000 0.262 468 L C 0.329 177.231 176.870 0.053 0.000 1.019 468 L CA -0.893 53.988 54.840 0.068 0.000 0.823 468 L CB 1.586 43.720 42.059 0.125 0.000 1.358 468 L HN 0.504 nan 8.230 nan 0.000 0.432 469 E N 0.587 120.814 120.200 0.046 0.000 2.290 469 E HA 0.358 4.706 4.350 -0.004 0.000 0.277 469 E C -1.487 175.132 176.600 0.033 0.000 1.035 469 E CA -0.287 56.131 56.400 0.030 0.000 0.873 469 E CB 1.196 30.910 29.700 0.024 0.000 1.029 469 E HN 0.222 nan 8.360 nan 0.000 0.419 470 V N 4.693 124.625 119.914 0.030 0.000 2.680 470 V HA 0.388 4.505 4.120 -0.004 0.000 0.309 470 V C -0.154 175.971 176.094 0.051 0.000 1.052 470 V CA -0.770 61.557 62.300 0.045 0.000 0.908 470 V CB 2.017 33.883 31.823 0.072 0.000 1.001 470 V HN 0.628 nan 8.190 nan 0.000 0.431 471 K N 1.166 121.599 120.400 0.056 0.000 2.306 471 K HA 0.416 4.734 4.320 -0.004 0.000 0.236 471 K C -0.498 176.152 176.600 0.083 0.000 1.013 471 K CA -0.638 55.682 56.287 0.055 0.000 0.857 471 K CB 1.154 33.671 32.500 0.027 0.000 1.214 471 K HN 0.768 nan 8.250 nan 0.000 0.449 472 D N 1.592 122.037 120.400 0.076 0.000 2.706 472 D HA -0.272 4.366 4.640 -0.004 0.000 0.230 472 D C -0.307 176.049 176.300 0.094 0.000 1.184 472 D CA 0.898 54.938 54.000 0.067 0.000 0.628 472 D CB -1.219 39.596 40.800 0.024 0.000 1.019 472 D HN 0.324 nan 8.370 nan 0.000 0.415 473 F N 1.090 121.038 119.950 -0.003 0.000 2.539 473 F HA 0.228 4.753 4.527 -0.004 0.000 0.340 473 F C 0.713 176.512 175.800 -0.001 0.000 1.185 473 F CA 0.389 58.389 58.000 -0.001 0.000 1.333 473 F CB 0.585 39.587 39.000 0.003 0.000 1.152 473 F HN -0.011 nan 8.300 nan 0.000 0.602 474 K N 4.050 123.807 120.400 -1.072 0.000 2.570 474 K HA 0.237 4.554 4.320 -0.004 0.000 0.256 474 K C -1.736 174.330 176.600 -0.890 0.000 0.939 474 K CA -0.643 55.206 56.287 -0.730 0.000 0.833 474 K CB 1.389 33.693 32.500 -0.327 0.000 1.318 474 K HN 0.823 nan 8.250 nan 0.000 0.433 475 E N 2.959 122.839 120.200 -0.533 0.000 2.339 475 E HA 0.630 4.977 4.350 -0.004 0.000 0.262 475 E C -1.540 174.982 176.600 -0.130 0.000 0.934 475 E CA -1.160 55.063 56.400 -0.294 0.000 0.802 475 E CB 1.629 31.301 29.700 -0.047 0.000 1.275 475 E HN 0.475 nan 8.360 nan 0.000 0.427 476 I N 0.941 121.467 120.570 -0.074 0.000 2.608 476 I HA 0.207 4.374 4.170 -0.004 0.000 0.280 476 I C -1.373 174.737 176.117 -0.012 0.000 1.186 476 I CA -0.038 61.242 61.300 -0.035 0.000 1.081 476 I CB 1.408 39.380 38.000 -0.047 0.000 1.272 476 I HN 0.287 nan 8.210 nan 0.000 0.460 477 S N 5.242 120.963 115.700 0.035 0.000 2.563 477 S HA 0.414 4.882 4.470 -0.004 0.000 0.294 477 S C 1.338 175.970 174.600 0.052 0.000 1.279 477 S CA 1.083 59.338 58.200 0.091 0.000 1.069 477 S CB 0.218 63.510 63.200 0.154 0.000 0.828 477 S HN 1.757 nan 8.310 nan 0.000 0.497 478 G N 2.503 111.284 108.800 -0.031 0.000 2.187 478 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.261 478 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.261 478 G C 0.407 175.271 174.900 -0.061 0.000 1.000 478 G CA 0.768 45.837 45.100 -0.053 0.000 0.718 478 G HN 0.669 nan 8.290 nan 0.000 0.519 479 I N -1.602 118.921 120.570 -0.079 0.000 3.620 479 I HA 0.550 4.718 4.170 -0.004 0.000 0.255 479 I C 1.298 177.382 176.117 -0.055 0.000 1.124 479 I CA 0.531 61.803 61.300 -0.048 0.000 1.526 479 I CB 0.952 38.934 38.000 -0.030 0.000 1.681 479 I HN 0.502 nan 8.210 nan 0.000 0.420 480 G N 0.227 108.987 108.800 -0.066 0.000 2.430 480 G HA2 0.491 4.449 3.960 -0.004 0.000 0.300 480 G HA3 0.491 4.449 3.960 -0.004 0.000 0.300 480 G C -2.243 172.613 174.900 -0.074 0.000 1.330 480 G CA -0.221 44.846 45.100 -0.056 0.000 0.813 480 G HN -0.038 nan 8.290 nan 0.000 0.487 481 V N -0.561 119.318 119.914 -0.058 0.000 3.114 481 V HA 0.969 5.087 4.120 -0.004 0.000 0.308 481 V C -0.933 175.104 176.094 -0.096 0.000 1.168 481 V CA -0.902 61.335 62.300 -0.106 0.000 1.015 481 V CB 2.244 34.072 31.823 0.007 0.000 1.050 481 V HN 1.067 nan 8.190 nan 0.000 0.433 482 R N 1.964 122.347 120.500 -0.194 0.000 2.668 482 R HA 0.767 5.104 4.340 -0.004 0.000 0.272 482 R C -0.790 175.451 176.300 -0.098 0.000 1.019 482 R CA 0.123 56.151 56.100 -0.121 0.000 0.894 482 R CB 2.241 32.457 30.300 -0.139 0.000 1.228 482 R HN 1.202 nan 8.270 nan 0.000 0.460 483 G N 1.878 110.675 108.800 -0.005 0.000 2.523 483 G HA2 0.283 4.241 3.960 -0.004 0.000 0.291 483 G HA3 0.283 4.241 3.960 -0.004 0.000 0.291 483 G C -2.058 172.848 174.900 0.011 0.000 1.450 483 G CA -0.767 44.362 45.100 0.049 0.000 0.790 483 G HN 0.467 nan 8.290 nan 0.000 0.496 484 K N 0.099 120.503 120.400 0.007 0.000 2.376 484 K HA 0.758 5.076 4.320 -0.004 0.000 0.257 484 K C -1.082 175.484 176.600 -0.055 0.000 0.939 484 K CA -0.754 55.511 56.287 -0.037 0.000 0.809 484 K CB 1.313 33.798 32.500 -0.024 0.000 1.121 484 K HN 0.433 nan 8.250 nan 0.000 0.425 485 I N 2.559 123.047 120.570 -0.137 0.000 2.608 485 I HA 0.203 4.371 4.170 -0.004 0.000 0.295 485 I C -0.081 175.934 176.117 -0.169 0.000 1.049 485 I CA -1.139 60.069 61.300 -0.155 0.000 1.063 485 I CB 2.191 40.042 38.000 -0.248 0.000 1.248 485 I HN 0.774 nan 8.210 nan 0.000 0.424 486 S N 3.800 119.459 115.700 -0.069 0.000 3.549 486 S HA -0.203 4.265 4.470 -0.004 0.000 0.366 486 S C 0.401 174.978 174.600 -0.038 0.000 1.012 486 S CA 1.065 59.249 58.200 -0.027 0.000 1.141 486 S CB -1.153 62.059 63.200 0.021 0.000 0.910 486 S HN 0.967 nan 8.310 nan 0.000 0.471 487 D N -2.000 118.377 120.400 -0.040 0.000 3.059 487 D HA -0.179 4.459 4.640 -0.004 0.000 0.213 487 D C 0.083 176.356 176.300 -0.045 0.000 1.144 487 D CA 1.808 55.789 54.000 -0.031 0.000 0.975 487 D CB -0.774 40.019 40.800 -0.011 0.000 1.125 487 D HN 0.639 nan 8.370 nan 0.000 0.412 488 K N 0.035 120.383 120.400 -0.088 0.000 2.123 488 K HA 0.583 4.901 4.320 -0.004 0.000 0.259 488 K C 0.064 176.605 176.600 -0.097 0.000 0.960 488 K CA -0.817 55.416 56.287 -0.091 0.000 0.872 488 K CB 1.494 33.911 32.500 -0.138 0.000 1.079 488 K HN -0.128 nan 8.250 nan 0.000 0.440 489 I N 3.108 123.646 120.570 -0.052 0.000 2.315 489 I HA 0.226 4.393 4.170 -0.004 0.000 0.291 489 I C -0.542 175.564 176.117 -0.017 0.000 1.006 489 I CA -0.146 61.131 61.300 -0.038 0.000 1.265 489 I CB 0.795 38.781 38.000 -0.024 0.000 1.387 489 I HN 0.410 nan 8.210 nan 0.000 0.475 490 I N 6.605 127.166 120.570 -0.015 0.000 2.441 490 I HA 0.423 4.590 4.170 -0.004 0.000 0.295 490 I C -0.295 175.864 176.117 0.070 0.000 0.994 490 I CA -0.265 61.060 61.300 0.042 0.000 1.144 490 I CB 1.343 39.359 38.000 0.027 0.000 1.314 490 I HN 0.493 nan 8.210 nan 0.000 0.445 491 E N 4.923 125.204 120.200 0.134 0.000 2.275 491 E HA 0.581 4.929 4.350 -0.004 0.000 0.270 491 E C -1.559 175.180 176.600 0.231 0.000 0.882 491 E CA -0.713 55.763 56.400 0.127 0.000 0.758 491 E CB 2.903 32.633 29.700 0.050 0.000 1.195 491 E HN 0.203 nan 8.360 nan 0.000 0.419 492 V N 3.936 123.949 119.914 0.165 0.000 2.407 492 V HA 0.445 4.562 4.120 -0.004 0.000 0.291 492 V C -0.229 175.941 176.094 0.127 0.000 1.018 492 V CA -0.552 61.860 62.300 0.187 0.000 0.842 492 V CB 0.966 32.878 31.823 0.149 0.000 0.996 492 V HN 0.682 nan 8.190 nan 0.000 0.426 493 K N 4.514 125.016 120.400 0.170 0.000 2.428 493 K HA 0.720 5.038 4.320 -0.004 0.000 0.279 493 K C -0.762 175.910 176.600 0.121 0.000 1.041 493 K CA -1.183 55.165 56.287 0.102 0.000 0.887 493 K CB 2.117 34.652 32.500 0.059 0.000 1.535 493 K HN 0.326 nan 8.250 nan 0.000 0.417 494 K N -0.124 120.321 120.400 0.076 0.000 4.055 494 K HA 0.528 4.845 4.320 -0.004 0.000 0.274 494 K C -0.043 176.601 176.600 0.074 0.000 0.996 494 K CA -0.099 56.230 56.287 0.071 0.000 1.764 494 K CB -0.639 31.882 32.500 0.036 0.000 3.206 494 K HN 0.877 nan 8.250 nan 0.000 0.889 495 A N 1.674 124.523 122.820 0.049 0.000 1.999 495 A HA -0.221 4.096 4.320 -0.004 0.000 0.261 495 A C -0.407 177.210 177.584 0.055 0.000 1.316 495 A CA 1.757 53.820 52.037 0.044 0.000 0.752 495 A CB -1.759 17.260 19.000 0.031 0.000 1.166 495 A HN 0.588 nan 8.150 nan 0.000 0.311 501 I N 1.600 122.248 120.570 0.130 0.000 2.493 501 I HA 0.725 4.893 4.170 -0.004 0.000 0.298 501 I C -0.017 176.210 176.117 0.184 0.000 0.998 501 I CA -0.970 60.434 61.300 0.173 0.000 1.137 501 I CB 1.012 39.149 38.000 0.227 0.000 1.310 501 I HN 0.241 nan 8.210 nan 0.000 0.445 502 A N 5.663 128.577 122.820 0.156 0.000 2.374 502 A HA 0.833 5.150 4.320 -0.004 0.000 0.317 502 A C -0.866 176.763 177.584 0.075 0.000 1.094 502 A CA -0.545 51.510 52.037 0.029 0.000 0.765 502 A CB 1.630 20.596 19.000 -0.056 0.000 1.268 502 A HN 0.414 nan 8.150 nan 0.000 0.438 503 V N 1.796 121.682 119.914 -0.046 0.000 2.513 503 V HA 0.508 4.626 4.120 -0.004 0.000 0.299 503 V C -1.272 174.765 176.094 -0.095 0.000 1.035 503 V CA -0.348 61.998 62.300 0.077 0.000 0.889 503 V CB 1.010 32.944 31.823 0.185 0.000 0.988 503 V HN 0.765 nan 8.190 nan 0.000 0.440 504 Y N 4.023 124.379 120.300 0.092 0.000 2.446 504 Y HA 0.708 5.255 4.550 -0.004 0.000 0.345 504 Y C -0.113 175.827 175.900 0.067 0.000 0.984 504 Y CA -0.934 57.204 58.100 0.064 0.000 1.058 504 Y CB 1.968 40.452 38.460 0.039 0.000 1.220 504 Y HN 0.435 nan 8.280 nan 0.000 0.455 505 I N 3.508 124.200 120.570 0.203 0.000 2.439 505 I HA 0.268 4.436 4.170 -0.004 0.000 0.285 505 I C -0.803 175.377 176.117 0.105 0.000 1.021 505 I CA -0.892 60.490 61.300 0.137 0.000 1.091 505 I CB 1.193 39.275 38.000 0.138 0.000 1.242 505 I HN 0.662 nan 8.210 nan 0.000 0.439 506 N N 5.336 124.079 118.700 0.071 0.000 2.688 506 N HA -0.204 4.534 4.740 -0.004 0.000 0.258 506 N C 1.003 176.554 175.510 0.070 0.000 1.016 506 N CA 1.299 54.380 53.050 0.050 0.000 0.747 506 N CB -0.989 37.520 38.487 0.036 0.000 0.895 506 N HN 1.176 nan 8.380 nan 0.000 0.543 507 G N -0.793 108.060 108.800 0.088 0.000 2.257 507 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.267 507 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.267 507 G C -0.074 174.962 174.900 0.227 0.000 0.984 507 G CA 0.861 46.022 45.100 0.102 0.000 0.626 507 G HN 0.736 nan 8.290 nan 0.000 0.540 508 E N 2.185 122.503 120.200 0.196 0.000 2.229 508 E HA 0.448 4.796 4.350 -0.004 0.000 0.283 508 E C -2.333 174.323 176.600 0.094 0.000 1.030 508 E CA -2.331 54.161 56.400 0.152 0.000 0.836 508 E CB 1.250 30.996 29.700 0.077 0.000 1.068 508 E HN 0.173 nan 8.360 nan 0.000 0.401 509 P HA 0.065 nan 4.420 nan 0.000 0.275 509 P C -0.063 177.105 177.300 -0.220 0.000 1.276 509 P CA 0.024 62.894 63.100 -0.383 0.000 0.782 509 P CB 0.328 31.804 31.700 -0.374 0.000 0.851 510 I N 0.812 121.267 120.570 -0.192 0.000 4.288 510 I HA 0.606 4.774 4.170 -0.004 0.000 0.331 510 I C 0.499 176.525 176.117 -0.152 0.000 1.322 510 I CA -0.584 60.648 61.300 -0.114 0.000 1.149 510 I CB 0.024 38.008 38.000 -0.026 0.000 1.112 510 I HN 0.227 nan 8.210 nan 0.000 0.403 511 A N 0.221 122.926 122.820 -0.192 0.000 2.581 511 A HA 0.931 5.248 4.320 -0.004 0.000 0.290 511 A C -0.775 176.637 177.584 -0.286 0.000 1.119 511 A CA 0.176 52.043 52.037 -0.283 0.000 0.670 511 A CB 0.824 19.722 19.000 -0.169 0.000 1.280 511 A HN 0.495 nan 8.150 nan 0.000 0.425 512 S N -0.954 114.472 115.700 -0.458 0.000 2.567 512 S HA 0.828 5.295 4.470 -0.004 0.000 0.270 512 S C -1.389 172.978 174.600 -0.388 0.000 1.152 512 S CA -0.611 57.422 58.200 -0.278 0.000 0.835 512 S CB 0.808 63.897 63.200 -0.186 0.000 1.115 512 S HN 0.898 nan 8.310 nan 0.000 0.459 513 F N 1.357 121.339 119.950 0.053 0.000 2.546 513 F HA 0.589 5.114 4.527 -0.004 0.000 0.320 513 F C 0.478 176.277 175.800 -0.001 0.000 1.076 513 F CA -0.726 57.311 58.000 0.061 0.000 0.928 513 F CB 1.927 40.966 39.000 0.065 0.000 1.189 513 F HN 0.647 nan 8.300 nan 0.000 0.465 514 N N 3.944 122.749 118.700 0.174 0.000 2.479 514 N HA 0.426 5.163 4.740 -0.004 0.000 0.261 514 N C -1.296 174.258 175.510 0.074 0.000 0.979 514 N CA -0.245 52.859 53.050 0.089 0.000 0.930 514 N CB 1.163 39.670 38.487 0.032 0.000 1.172 514 N HN 0.685 nan 8.380 nan 0.000 0.499 515 I N 0.402 121.009 120.570 0.061 0.000 2.562 515 I HA 0.682 4.849 4.170 -0.004 0.000 0.301 515 I C 0.052 176.185 176.117 0.026 0.000 1.003 515 I CA -0.602 60.717 61.300 0.032 0.000 1.127 515 I CB 1.971 39.983 38.000 0.019 0.000 1.304 515 I HN 0.374 nan 8.210 nan 0.000 0.446 516 S N 2.439 118.153 115.700 0.023 0.000 2.720 516 S HA 0.550 5.017 4.470 -0.004 0.000 0.287 516 S C -1.317 173.302 174.600 0.031 0.000 1.168 516 S CA -0.808 57.406 58.200 0.023 0.000 0.832 516 S CB 2.052 65.262 63.200 0.017 0.000 1.166 516 S HN 0.781 nan 8.310 nan 0.000 0.493 517 D N -0.270 120.149 120.400 0.032 0.000 2.299 517 D HA 0.633 5.271 4.640 -0.004 0.000 0.243 517 D C -1.090 175.246 176.300 0.060 0.000 0.982 517 D CA -0.467 53.562 54.000 0.049 0.000 0.924 517 D CB 2.166 42.988 40.800 0.036 0.000 1.238 517 D HN 0.423 nan 8.370 nan 0.000 0.484 518 V N 3.259 123.246 119.914 0.122 0.000 2.427 518 V HA 0.382 4.500 4.120 -0.004 0.000 0.286 518 V C -2.109 174.053 176.094 0.113 0.000 1.034 518 V CA -1.557 60.847 62.300 0.173 0.000 0.893 518 V CB 1.674 33.668 31.823 0.286 0.000 0.982 518 V HN 0.462 nan 8.190 nan 0.000 0.452 519 P HA 0.381 nan 4.420 nan 0.000 0.284 519 P C -0.318 176.813 177.300 -0.282 0.000 1.253 519 P CA -0.501 62.507 63.100 -0.152 0.000 0.800 519 P CB 0.721 32.358 31.700 -0.107 0.000 0.961 520 R N 3.171 123.371 120.500 -0.499 0.000 2.707 520 R HA 0.320 4.657 4.340 -0.004 0.000 0.270 520 R C -1.835 174.325 176.300 -0.233 0.000 1.083 520 R CA -1.065 54.719 56.100 -0.526 0.000 1.182 520 R CB -0.155 29.833 30.300 -0.520 0.000 1.084 520 R HN 0.438 nan 8.270 nan 0.000 0.528 521 P HA 0.328 nan 4.420 nan 0.000 0.282 521 P C -1.646 175.602 177.300 -0.086 0.000 1.468 521 P CA -0.537 62.516 63.100 -0.077 0.000 1.017 521 P CB 0.602 32.299 31.700 -0.004 0.000 1.186 522 N N 2.345 120.970 118.700 -0.125 0.000 5.837 522 N HA 0.011 4.749 4.740 -0.004 0.000 0.135 522 N C -0.091 175.339 175.510 -0.134 0.000 0.998 522 N CA -0.345 52.648 53.050 -0.094 0.000 1.161 522 N CB 1.198 39.654 38.487 -0.053 0.000 1.475 522 N HN 0.195 nan 8.380 nan 0.000 1.103 523 L N 2.437 123.594 121.223 -0.111 0.000 2.357 523 L HA 0.173 4.511 4.340 -0.004 0.000 0.211 523 L C 1.917 178.790 176.870 0.006 0.000 1.075 523 L CA 0.484 55.248 54.840 -0.127 0.000 0.830 523 L CB 0.058 42.054 42.059 -0.106 0.000 0.996 523 L HN 0.424 nan 8.230 nan 0.000 0.467 524 K N 0.658 121.067 120.400 0.016 0.000 2.034 524 K HA -0.249 4.069 4.320 -0.004 0.000 0.214 524 K C 1.493 178.146 176.600 0.088 0.000 1.051 524 K CA 2.036 58.351 56.287 0.047 0.000 0.931 524 K CB -1.003 31.513 32.500 0.027 0.000 0.715 524 K HN 0.504 nan 8.250 nan 0.000 0.446 525 D N -0.252 120.202 120.400 0.090 0.000 2.292 525 D HA -0.217 4.420 4.640 -0.004 0.000 0.205 525 D C 1.885 178.297 176.300 0.185 0.000 0.994 525 D CA 1.214 55.285 54.000 0.119 0.000 0.897 525 D CB -0.170 40.700 40.800 0.117 0.000 0.907 525 D HN 0.244 nan 8.370 nan 0.000 0.467 526 Y N 0.674 120.985 120.300 0.019 0.000 2.231 526 Y HA -0.010 4.537 4.550 -0.004 0.000 0.294 526 Y C 2.253 178.174 175.900 0.035 0.000 1.120 526 Y CA 0.331 58.450 58.100 0.031 0.000 1.141 526 Y CB -0.382 38.066 38.460 -0.019 0.000 1.022 526 Y HN -0.127 nan 8.280 nan 0.000 0.523 527 L N 0.125 121.448 121.223 0.167 0.000 2.201 527 L HA -0.141 4.196 4.340 -0.004 0.000 0.212 527 L C 2.084 178.977 176.870 0.039 0.000 1.105 527 L CA 1.515 56.399 54.840 0.074 0.000 0.775 527 L CB -0.436 41.668 42.059 0.074 0.000 0.913 527 L HN 0.160 nan 8.230 nan 0.000 0.440 528 E N 0.574 120.804 120.200 0.050 0.000 2.007 528 E HA -0.277 4.070 4.350 -0.004 0.000 0.194 528 E C 2.000 178.609 176.600 0.016 0.000 0.999 528 E CA 1.948 58.368 56.400 0.034 0.000 0.811 528 E CB -0.244 29.482 29.700 0.042 0.000 0.762 528 E HN 0.674 nan 8.360 nan 0.000 0.450 529 K N 0.829 121.234 120.400 0.008 0.000 2.283 529 K HA -0.074 4.244 4.320 -0.004 0.000 0.202 529 K C 2.238 178.818 176.600 -0.033 0.000 1.048 529 K CA 0.624 56.904 56.287 -0.012 0.000 0.948 529 K CB -0.210 32.281 32.500 -0.014 0.000 0.742 529 K HN -0.029 nan 8.250 nan 0.000 0.458 530 L N 2.591 123.788 121.223 -0.044 0.000 2.012 530 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 530 L C 2.457 179.316 176.870 -0.017 0.000 1.073 530 L CA 1.870 56.686 54.840 -0.041 0.000 0.748 530 L CB -0.236 41.803 42.059 -0.035 0.000 0.891 530 L HN 0.281 nan 8.230 nan 0.000 0.431 531 K N -1.128 119.269 120.400 -0.006 0.000 2.044 531 K HA -0.085 4.233 4.320 -0.004 0.000 0.204 531 K C 0.946 177.545 176.600 -0.002 0.000 1.045 531 K CA 0.213 56.499 56.287 -0.001 0.000 0.951 531 K CB -1.028 31.474 32.500 0.004 0.000 0.738 531 K HN 0.259 nan 8.250 nan 0.000 0.443 532 N N 2.335 121.035 118.700 0.000 0.000 2.219 532 N HA -0.163 4.575 4.740 -0.004 0.000 0.263 532 N C -0.240 175.268 175.510 -0.003 0.000 1.269 532 N CA 1.086 54.137 53.050 0.001 0.000 0.831 532 N CB 0.340 38.830 38.487 0.005 0.000 1.059 532 N HN 0.406 nan 8.380 nan 0.000 0.475 533 E N 1.394 121.594 120.200 -0.001 0.000 3.502 533 E HA -0.284 4.064 4.350 -0.004 0.000 0.283 533 E C 0.625 177.222 176.600 -0.006 0.000 0.748 533 E CA 1.016 57.414 56.400 -0.003 0.000 0.920 533 E CB -1.552 28.145 29.700 -0.005 0.000 1.475 533 E HN 0.985 nan 8.360 nan 0.000 0.459 534 G N 1.119 109.915 108.800 -0.007 0.000 2.363 534 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.286 534 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.286 534 G C -0.017 174.874 174.900 -0.014 0.000 0.975 534 G CA 0.673 45.767 45.100 -0.009 0.000 1.309 534 G HN 0.220 nan 8.290 nan 0.000 0.491 535 L N 0.118 121.328 121.223 -0.021 0.000 2.375 535 L HA 0.479 4.817 4.340 -0.004 0.000 0.271 535 L C 0.943 177.794 176.870 -0.032 0.000 1.107 535 L CA -0.775 54.048 54.840 -0.028 0.000 0.806 535 L CB 1.172 43.208 42.059 -0.037 0.000 1.146 535 L HN 0.335 nan 8.230 nan 0.000 0.447 536 K N 2.385 122.770 120.400 -0.025 0.000 2.218 536 K HA 0.542 4.860 4.320 -0.004 0.000 0.276 536 K C -0.964 175.623 176.600 -0.022 0.000 1.022 536 K CA -0.287 55.990 56.287 -0.016 0.000 0.946 536 K CB 0.748 33.248 32.500 -0.000 0.000 1.000 536 K HN 0.423 nan 8.250 nan 0.000 0.468 537 I N 5.269 125.834 120.570 -0.009 0.000 2.433 537 I HA 0.390 4.557 4.170 -0.004 0.000 0.292 537 I C -0.536 175.637 176.117 0.092 0.000 1.001 537 I CA -0.730 60.582 61.300 0.019 0.000 1.119 537 I CB 1.637 39.601 38.000 -0.060 0.000 1.289 537 I HN 0.483 nan 8.210 nan 0.000 0.438 538 I N 6.349 127.009 120.570 0.149 0.000 2.647 538 I HA 0.473 4.641 4.170 -0.004 0.000 0.295 538 I C -0.760 175.524 176.117 0.279 0.000 1.078 538 I CA -0.604 60.813 61.300 0.195 0.000 1.048 538 I CB 2.578 40.693 38.000 0.191 0.000 1.239 538 I HN 0.362 nan 8.210 nan 0.000 0.421 539 I N 6.127 126.865 120.570 0.280 0.000 2.378 539 I HA 0.423 4.590 4.170 -0.004 0.000 0.291 539 I C -0.578 175.709 176.117 0.283 0.000 0.992 539 I CA -0.509 60.961 61.300 0.283 0.000 1.154 539 I CB 1.437 39.565 38.000 0.214 0.000 1.315 539 I HN 0.262 nan 8.210 nan 0.000 0.448 540 L N 5.029 126.400 121.223 0.246 0.000 2.334 540 L HA 0.678 5.016 4.340 -0.004 0.000 0.272 540 L C -0.090 176.880 176.870 0.166 0.000 1.020 540 L CA -0.435 54.541 54.840 0.227 0.000 0.812 540 L CB 1.954 44.113 42.059 0.167 0.000 1.264 540 L HN 0.561 nan 8.230 nan 0.000 0.439 541 S N -0.327 115.464 115.700 0.152 0.000 2.552 541 S HA 0.430 4.898 4.470 -0.004 0.000 0.272 541 S C 0.366 175.022 174.600 0.093 0.000 1.150 541 S CA -0.014 58.248 58.200 0.104 0.000 0.849 541 S CB 1.600 64.847 63.200 0.078 0.000 1.113 541 S HN 0.810 nan 8.310 nan 0.000 0.458 542 G N 1.356 110.199 108.800 0.072 0.000 2.744 542 G HA2 0.094 4.052 3.960 -0.004 0.000 0.211 542 G HA3 0.094 4.052 3.960 -0.004 0.000 0.211 542 G C 0.324 175.258 174.900 0.058 0.000 1.143 542 G CA 0.115 45.253 45.100 0.064 0.000 0.788 542 G HN 0.637 nan 8.290 nan 0.000 0.534 543 D N 0.539 120.972 120.400 0.054 0.000 2.371 543 D HA 0.182 4.819 4.640 -0.004 0.000 0.242 543 D C 0.506 176.832 176.300 0.044 0.000 1.218 543 D CA -0.207 53.818 54.000 0.042 0.000 0.945 543 D CB 0.717 41.533 40.800 0.027 0.000 1.137 543 D HN -0.135 nan 8.370 nan 0.000 0.464 544 K N 1.334 121.754 120.400 0.033 0.000 2.414 544 K HA -0.055 4.262 4.320 -0.004 0.000 0.272 544 K C 0.867 177.484 176.600 0.028 0.000 0.993 544 K CA -0.030 56.277 56.287 0.033 0.000 0.964 544 K CB 0.691 33.206 32.500 0.025 0.000 0.925 544 K HN 0.415 nan 8.250 nan 0.000 0.487 545 E N 2.256 122.486 120.200 0.050 0.000 2.169 545 E HA -0.257 4.091 4.350 -0.004 0.000 0.202 545 E C 1.117 177.725 176.600 0.013 0.000 1.016 545 E CA 2.242 58.683 56.400 0.068 0.000 0.817 545 E CB 0.029 29.784 29.700 0.090 0.000 0.736 545 E HN 0.666 nan 8.360 nan 0.000 0.462 546 D N -0.606 119.795 120.400 0.001 0.000 2.289 546 D HA -0.103 4.535 4.640 -0.004 0.000 0.207 546 D C 1.424 177.693 176.300 -0.052 0.000 0.966 546 D CA 0.742 54.729 54.000 -0.021 0.000 0.868 546 D CB -0.174 40.623 40.800 -0.006 0.000 0.943 546 D HN 0.205 nan 8.370 nan 0.000 0.514 547 K N 0.382 120.753 120.400 -0.049 0.000 2.098 547 K HA 0.044 4.361 4.320 -0.004 0.000 0.203 547 K C 2.304 178.838 176.600 -0.110 0.000 1.051 547 K CA 0.622 56.873 56.287 -0.061 0.000 0.957 547 K CB 0.251 32.732 32.500 -0.032 0.000 0.738 547 K HN -0.043 nan 8.250 nan 0.000 0.447 548 V N 2.059 121.891 119.914 -0.137 0.000 2.307 548 V HA -0.249 3.868 4.120 -0.004 0.000 0.245 548 V C 2.314 178.127 176.094 -0.467 0.000 1.045 548 V CA 1.632 63.788 62.300 -0.240 0.000 1.024 548 V CB -0.416 31.294 31.823 -0.189 0.000 0.651 548 V HN 0.297 nan 8.190 nan 0.000 0.449 549 K N 0.215 120.307 120.400 -0.513 0.000 2.044 549 K HA -0.292 4.026 4.320 -0.004 0.000 0.210 549 K C 2.308 178.740 176.600 -0.279 0.000 1.049 549 K CA 2.214 58.187 56.287 -0.524 0.000 0.927 549 K CB -0.219 32.148 32.500 -0.222 0.000 0.713 549 K HN 0.594 nan 8.250 nan 0.000 0.443 550 E N 0.414 120.508 120.200 -0.178 0.000 2.110 550 E HA -0.217 4.130 4.350 -0.004 0.000 0.193 550 E C 2.085 178.610 176.600 -0.125 0.000 0.988 550 E CA 1.026 57.356 56.400 -0.117 0.000 0.804 550 E CB -0.033 29.618 29.700 -0.082 0.000 0.745 550 E HN 0.266 nan 8.360 nan 0.000 0.458 551 L N 0.599 121.729 121.223 -0.155 0.000 2.109 551 L HA -0.075 4.262 4.340 -0.004 0.000 0.207 551 L C 2.236 179.019 176.870 -0.145 0.000 1.086 551 L CA 1.593 56.347 54.840 -0.144 0.000 0.760 551 L CB -0.293 41.680 42.059 -0.142 0.000 0.910 551 L HN -0.015 nan 8.230 nan 0.000 0.437 552 S N -0.373 115.217 115.700 -0.183 0.000 2.382 552 S HA -0.137 4.331 4.470 -0.004 0.000 0.228 552 S C 1.891 176.460 174.600 -0.052 0.000 1.027 552 S CA 1.058 59.185 58.200 -0.122 0.000 0.991 552 S CB -0.269 62.804 63.200 -0.212 0.000 0.823 552 S HN 0.404 nan 8.310 nan 0.000 0.469 553 K N 1.404 121.764 120.400 -0.066 0.000 2.031 553 K HA -0.007 4.311 4.320 -0.004 0.000 0.205 553 K C 2.102 178.682 176.600 -0.034 0.000 1.049 553 K CA 0.777 57.046 56.287 -0.029 0.000 0.939 553 K CB -0.512 31.969 32.500 -0.031 0.000 0.717 553 K HN 0.442 nan 8.250 nan 0.000 0.438 554 E N 0.942 121.106 120.200 -0.059 0.000 2.209 554 E HA -0.147 4.200 4.350 -0.004 0.000 0.196 554 E C 1.691 178.243 176.600 -0.080 0.000 0.993 554 E CA 0.837 57.196 56.400 -0.067 0.000 0.819 554 E CB 0.162 29.811 29.700 -0.085 0.000 0.745 554 E HN 0.230 nan 8.360 nan 0.000 0.477 555 L N -0.066 121.106 121.223 -0.086 0.000 2.638 555 L HA 0.091 4.429 4.340 -0.004 0.000 0.232 555 L C 0.656 177.542 176.870 0.026 0.000 1.099 555 L CA -0.086 54.690 54.840 -0.106 0.000 0.883 555 L CB 0.271 42.206 42.059 -0.206 0.000 1.136 555 L HN 0.105 nan 8.230 nan 0.000 0.492 556 N N 1.712 120.431 118.700 0.031 0.000 2.753 556 N HA -0.162 4.575 4.740 -0.004 0.000 0.252 556 N C -0.951 174.623 175.510 0.106 0.000 1.071 556 N CA 0.380 53.468 53.050 0.063 0.000 0.690 556 N CB -0.507 38.015 38.487 0.058 0.000 0.906 556 N HN 0.039 nan 8.380 nan 0.000 0.552 557 I N 1.809 122.447 120.570 0.114 0.000 2.406 557 I HA 0.133 4.301 4.170 -0.004 0.000 0.290 557 I C 1.453 177.650 176.117 0.133 0.000 0.999 557 I CA -0.313 61.068 61.300 0.134 0.000 1.124 557 I CB 1.794 39.907 38.000 0.188 0.000 1.289 557 I HN 0.247 nan 8.210 nan 0.000 0.441 558 Q N 4.211 124.068 119.800 0.095 0.000 2.123 558 Q HA 0.003 4.341 4.340 -0.004 0.000 0.196 558 Q C 0.554 176.577 176.000 0.039 0.000 0.958 558 Q CA 1.407 57.254 55.803 0.073 0.000 0.841 558 Q CB 0.328 29.081 28.738 0.025 0.000 0.915 558 Q HN 0.618 nan 8.270 nan 0.000 0.455 559 E N 0.037 120.244 120.200 0.012 0.000 2.115 559 E HA 0.300 4.648 4.350 -0.004 0.000 0.282 559 E C -1.360 175.194 176.600 -0.077 0.000 0.987 559 E CA -0.660 55.668 56.400 -0.120 0.000 0.797 559 E CB 0.445 30.100 29.700 -0.075 0.000 1.086 559 E HN 0.239 nan 8.360 nan 0.000 0.397 560 Y N 2.215 122.302 120.300 -0.354 0.000 2.625 560 Y HA 0.580 5.127 4.550 -0.003 0.000 0.338 560 Y C -2.095 173.441 175.900 -0.607 0.000 1.123 560 Y CA -1.342 56.583 58.100 -0.292 0.000 1.046 560 Y CB 0.986 39.384 38.460 -0.103 0.000 1.299 560 Y HN 0.283 nan 8.280 nan 0.000 0.464 561 Y N 1.196 121.657 120.300 0.269 0.000 2.396 561 Y HA 0.629 5.179 4.550 -0.001 0.000 0.332 561 Y C -0.256 175.762 175.900 0.197 0.000 1.034 561 Y CA -0.775 57.422 58.100 0.162 0.000 1.057 561 Y CB 2.459 40.963 38.460 0.072 0.000 1.220 561 Y HN 0.858 nan 8.280 nan 0.000 0.440 562 S N 1.275 117.157 115.700 0.303 0.000 2.689 562 S HA 0.437 4.905 4.470 -0.004 0.000 0.306 562 S C 0.046 174.736 174.600 0.149 0.000 1.104 562 S CA -0.806 57.517 58.200 0.205 0.000 0.973 562 S CB 1.618 64.929 63.200 0.185 0.000 1.121 562 S HN 0.904 nan 8.310 nan 0.000 0.523 563 N N -0.596 118.168 118.700 0.107 0.000 2.738 563 N HA -0.147 4.591 4.740 -0.004 0.000 0.249 563 N C -1.464 174.090 175.510 0.074 0.000 1.047 563 N CA -0.010 53.088 53.050 0.080 0.000 0.707 563 N CB -0.926 37.605 38.487 0.072 0.000 0.937 563 N HN 0.481 nan 8.380 nan 0.000 0.545 564 L N 1.430 122.699 121.223 0.076 0.000 2.289 564 L HA 0.349 4.687 4.340 -0.004 0.000 0.285 564 L C 0.949 177.846 176.870 0.044 0.000 1.049 564 L CA -0.118 54.758 54.840 0.060 0.000 0.804 564 L CB 1.455 43.554 42.059 0.066 0.000 1.195 564 L HN 0.262 nan 8.230 nan 0.000 0.428 565 S N 3.589 119.308 115.700 0.031 0.000 2.624 565 S HA 0.386 4.854 4.470 -0.004 0.000 0.263 565 S C -1.866 172.747 174.600 0.021 0.000 1.287 565 S CA -0.895 57.320 58.200 0.026 0.000 0.990 565 S CB 0.500 63.712 63.200 0.019 0.000 0.950 565 S HN 0.524 nan 8.310 nan 0.000 0.561 566 P HA -0.038 nan 4.420 nan 0.000 0.218 566 P C 0.877 178.181 177.300 0.006 0.000 1.148 566 P CA 1.144 64.253 63.100 0.015 0.000 0.822 566 P CB -0.002 31.707 31.700 0.015 0.000 0.784 567 E N -0.849 119.354 120.200 0.004 0.000 2.158 567 E HA -0.119 4.229 4.350 -0.004 0.000 0.191 567 E C 1.697 178.290 176.600 -0.011 0.000 0.982 567 E CA 0.805 57.203 56.400 -0.004 0.000 0.823 567 E CB -0.938 28.760 29.700 -0.003 0.000 0.766 567 E HN 0.253 nan 8.360 nan 0.000 0.468 568 D N 0.888 121.283 120.400 -0.008 0.000 2.123 568 D HA -0.160 4.478 4.640 -0.004 0.000 0.196 568 D C 1.581 177.858 176.300 -0.038 0.000 0.992 568 D CA 1.086 55.074 54.000 -0.021 0.000 0.833 568 D CB -0.059 40.736 40.800 -0.007 0.000 0.954 568 D HN 0.187 nan 8.370 nan 0.000 0.455 569 K N 0.430 120.817 120.400 -0.021 0.000 2.063 569 K HA -0.089 4.229 4.320 -0.004 0.000 0.208 569 K C 2.236 178.815 176.600 -0.035 0.000 1.048 569 K CA 0.564 56.837 56.287 -0.024 0.000 0.928 569 K CB -0.122 32.380 32.500 0.002 0.000 0.713 569 K HN -0.008 nan 8.250 nan 0.000 0.442 570 V N 1.123 121.021 119.914 -0.027 0.000 2.343 570 V HA -0.244 3.874 4.120 -0.004 0.000 0.247 570 V C 2.354 178.424 176.094 -0.039 0.000 1.051 570 V CA 1.670 63.953 62.300 -0.027 0.000 1.036 570 V CB -0.407 31.404 31.823 -0.019 0.000 0.654 570 V HN 0.254 nan 8.190 nan 0.000 0.451 571 R N -0.348 120.125 120.500 -0.045 0.000 2.081 571 R HA -0.075 4.263 4.340 -0.004 0.000 0.235 571 R C 2.140 178.391 176.300 -0.082 0.000 1.131 571 R CA 1.577 57.644 56.100 -0.055 0.000 0.960 571 R CB -0.320 29.950 30.300 -0.050 0.000 0.856 571 R HN 0.485 nan 8.270 nan 0.000 0.436 572 I N 0.315 120.815 120.570 -0.116 0.000 2.252 572 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 572 I C 1.725 177.776 176.117 -0.109 0.000 1.102 572 I CA 0.790 61.990 61.300 -0.166 0.000 1.385 572 I CB -0.189 37.646 38.000 -0.275 0.000 1.064 572 I HN 0.167 nan 8.210 nan 0.000 0.414 573 I N 0.315 120.840 120.570 -0.074 0.000 2.286 573 I HA -0.229 3.939 4.170 -0.004 0.000 0.248 573 I C 2.567 178.658 176.117 -0.043 0.000 1.115 573 I CA 1.424 62.694 61.300 -0.050 0.000 1.392 573 I CB -1.223 36.754 38.000 -0.037 0.000 1.065 573 I HN 0.312 nan 8.210 nan 0.000 0.418 574 E N 1.436 121.610 120.200 -0.044 0.000 2.028 574 E HA -0.243 4.104 4.350 -0.004 0.000 0.191 574 E C 2.089 178.668 176.600 -0.036 0.000 0.988 574 E CA 1.294 57.673 56.400 -0.035 0.000 0.799 574 E CB -0.071 29.610 29.700 -0.033 0.000 0.755 574 E HN 0.232 nan 8.360 nan 0.000 0.447 575 K N 0.478 120.851 120.400 -0.045 0.000 2.059 575 K HA -0.173 4.145 4.320 -0.004 0.000 0.212 575 K C 2.136 178.716 176.600 -0.034 0.000 1.050 575 K CA 1.161 57.423 56.287 -0.043 0.000 0.927 575 K CB -0.553 31.911 32.500 -0.060 0.000 0.714 575 K HN 0.025 nan 8.250 nan 0.000 0.447 576 L N 1.132 122.332 121.223 -0.038 0.000 2.083 576 L HA -0.123 4.215 4.340 -0.004 0.000 0.209 576 L C 2.036 178.893 176.870 -0.021 0.000 1.083 576 L CA 1.771 56.596 54.840 -0.025 0.000 0.752 576 L CB -0.529 41.514 42.059 -0.026 0.000 0.899 576 L HN 0.182 nan 8.230 nan 0.000 0.433 577 K N -1.017 119.369 120.400 -0.023 0.000 2.097 577 K HA -0.157 4.161 4.320 -0.004 0.000 0.205 577 K C 2.126 178.716 176.600 -0.016 0.000 1.050 577 K CA 1.046 57.322 56.287 -0.019 0.000 0.938 577 K CB -0.121 32.367 32.500 -0.020 0.000 0.718 577 K HN 0.396 nan 8.250 nan 0.000 0.442 578 Q N 0.680 120.470 119.800 -0.017 0.000 2.123 578 Q HA -0.115 4.222 4.340 -0.004 0.000 0.199 578 Q C 1.338 177.331 176.000 -0.011 0.000 0.966 578 Q CA 0.985 56.780 55.803 -0.014 0.000 0.845 578 Q CB -0.076 28.653 28.738 -0.015 0.000 0.907 578 Q HN 0.173 nan 8.270 nan 0.000 0.439 579 N N -0.191 118.502 118.700 -0.011 0.000 2.601 579 N HA -0.047 4.690 4.740 -0.004 0.000 0.201 579 N C 0.386 175.892 175.510 -0.007 0.000 1.355 579 N CA 0.909 53.954 53.050 -0.008 0.000 0.880 579 N CB -0.293 38.190 38.487 -0.007 0.000 1.071 579 N HN 0.374 nan 8.380 nan 0.000 0.454 580 G N -0.757 108.038 108.800 -0.008 0.000 2.189 580 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.267 580 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.267 580 G C -0.085 174.810 174.900 -0.008 0.000 0.975 580 G CA 0.092 45.188 45.100 -0.007 0.000 0.644 580 G HN 0.466 nan 8.290 nan 0.000 0.537 581 N N 0.467 119.162 118.700 -0.010 0.000 2.515 581 N HA 0.414 5.151 4.740 -0.004 0.000 0.279 581 N C -0.126 175.375 175.510 -0.015 0.000 1.164 581 N CA 0.041 53.084 53.050 -0.011 0.000 0.982 581 N CB 0.806 39.287 38.487 -0.010 0.000 1.170 581 N HN 0.084 nan 8.380 nan 0.000 0.474 582 K N 1.685 122.075 120.400 -0.016 0.000 2.464 582 K HA 0.349 4.667 4.320 -0.004 0.000 0.252 582 K C -0.969 175.615 176.600 -0.027 0.000 1.000 582 K CA -0.507 55.768 56.287 -0.019 0.000 0.951 582 K CB 1.393 33.883 32.500 -0.016 0.000 1.183 582 K HN 0.230 nan 8.250 nan 0.000 0.445 583 V N 4.441 124.336 119.914 -0.031 0.000 2.435 583 V HA 0.414 4.532 4.120 -0.004 0.000 0.290 583 V C -0.074 175.988 176.094 -0.053 0.000 1.030 583 V CA -1.004 61.272 62.300 -0.041 0.000 0.881 583 V CB 1.811 33.612 31.823 -0.037 0.000 0.983 583 V HN 0.586 nan 8.190 nan 0.000 0.445 584 L N 6.026 127.205 121.223 -0.074 0.000 2.305 584 L HA 0.713 5.050 4.340 -0.004 0.000 0.284 584 L C -0.440 176.351 176.870 -0.132 0.000 1.013 584 L CA -0.227 54.557 54.840 -0.094 0.000 0.819 584 L CB 1.236 43.234 42.059 -0.101 0.000 1.227 584 L HN 0.791 nan 8.230 nan 0.000 0.417 585 M N 5.891 125.424 119.600 -0.112 0.000 2.456 585 M HA 0.594 5.072 4.480 -0.004 0.000 0.324 585 M C -1.692 174.542 176.300 -0.111 0.000 1.124 585 M CA -0.490 54.739 55.300 -0.118 0.000 0.959 585 M CB 1.799 34.361 32.600 -0.063 0.000 1.692 585 M HN 0.554 nan 8.290 nan 0.000 0.444 586 I N 3.568 124.064 120.570 -0.124 0.000 2.436 586 I HA 0.783 4.950 4.170 -0.004 0.000 0.289 586 I C 0.041 176.174 176.117 0.026 0.000 1.010 586 I CA -0.564 60.706 61.300 -0.049 0.000 1.098 586 I CB 1.946 39.913 38.000 -0.056 0.000 1.266 586 I HN 0.847 nan 8.210 nan 0.000 0.434 587 G N 3.090 111.910 108.800 0.033 0.000 2.687 587 G HA2 0.369 4.327 3.960 -0.004 0.000 0.291 587 G HA3 0.369 4.327 3.960 -0.004 0.000 0.291 587 G C -0.750 174.174 174.900 0.039 0.000 1.420 587 G CA -0.381 44.747 45.100 0.047 0.000 0.796 587 G HN 0.599 nan 8.290 nan 0.000 0.485 588 D N -2.127 118.296 120.400 0.037 0.000 2.369 588 D HA 0.302 4.939 4.640 -0.004 0.000 0.211 588 D C 1.622 177.934 176.300 0.019 0.000 1.077 588 D CA 1.009 55.026 54.000 0.029 0.000 0.842 588 D CB 0.325 41.143 40.800 0.029 0.000 0.947 588 D HN 1.595 nan 8.370 nan 0.000 0.509 589 G N -0.257 108.553 108.800 0.017 0.000 2.320 589 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.242 589 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.242 589 G C 0.245 175.151 174.900 0.011 0.000 1.033 589 G CA 0.222 45.330 45.100 0.012 0.000 0.620 589 G HN 0.397 nan 8.290 nan 0.000 0.517 590 V N 1.752 121.672 119.914 0.011 0.000 2.614 590 V HA 0.403 4.521 4.120 -0.004 0.000 0.291 590 V C 1.272 177.378 176.094 0.020 0.000 1.049 590 V CA 0.525 62.832 62.300 0.011 0.000 1.038 590 V CB 1.251 33.076 31.823 0.004 0.000 0.980 590 V HN 0.520 nan 8.190 nan 0.000 0.481 591 N N 2.824 121.537 118.700 0.022 0.000 2.678 591 N HA -0.197 4.540 4.740 -0.004 0.000 0.250 591 N C 0.373 175.897 175.510 0.023 0.000 1.136 591 N CA 1.576 54.642 53.050 0.026 0.000 0.757 591 N CB -0.728 37.779 38.487 0.034 0.000 1.135 591 N HN 1.111 nan 8.380 nan 0.000 0.565 592 D N -3.793 116.619 120.400 0.019 0.000 2.530 592 D HA 0.333 4.971 4.640 -0.004 0.000 0.290 592 D C 1.147 177.452 176.300 0.009 0.000 1.398 592 D CA 0.348 54.357 54.000 0.016 0.000 0.848 592 D CB -0.630 40.183 40.800 0.022 0.000 1.279 592 D HN 0.099 nan 8.370 nan 0.000 0.483 593 A N 1.299 124.124 122.820 0.008 0.000 1.927 593 A HA -0.021 4.297 4.320 -0.004 0.000 0.220 593 A C 2.415 179.999 177.584 -0.000 0.000 1.185 593 A CA 2.809 54.848 52.037 0.004 0.000 0.639 593 A CB -0.980 18.023 19.000 0.004 0.000 0.820 593 A HN 0.498 nan 8.150 nan 0.000 0.451 594 A N -0.556 122.264 122.820 0.000 0.000 1.898 594 A HA 0.197 4.515 4.320 -0.004 0.000 0.216 594 A C 2.530 180.110 177.584 -0.007 0.000 1.181 594 A CA 2.131 54.166 52.037 -0.003 0.000 0.620 594 A CB -1.037 17.961 19.000 -0.003 0.000 0.819 594 A HN 1.121 nan 8.150 nan 0.000 0.442 595 A N -0.007 122.809 122.820 -0.006 0.000 1.858 595 A HA -0.065 4.253 4.320 -0.004 0.000 0.216 595 A C 2.152 179.728 177.584 -0.013 0.000 1.190 595 A CA 1.505 53.536 52.037 -0.010 0.000 0.617 595 A CB -0.777 18.220 19.000 -0.006 0.000 0.827 595 A HN 0.468 nan 8.150 nan 0.000 0.443 596 L N -0.636 120.581 121.223 -0.010 0.000 2.051 596 L HA -0.299 4.039 4.340 -0.004 0.000 0.214 596 L C 3.070 179.930 176.870 -0.016 0.000 1.076 596 L CA 1.322 56.154 54.840 -0.014 0.000 0.758 596 L CB -0.626 41.428 42.059 -0.009 0.000 0.890 596 L HN 0.471 nan 8.230 nan 0.000 0.433 597 A N -0.437 122.376 122.820 -0.013 0.000 1.933 597 A HA -0.168 4.149 4.320 -0.004 0.000 0.218 597 A C 2.302 179.877 177.584 -0.016 0.000 1.175 597 A CA 1.333 53.362 52.037 -0.013 0.000 0.628 597 A CB -0.565 18.429 19.000 -0.010 0.000 0.814 597 A HN 0.373 nan 8.150 nan 0.000 0.444 598 L N -0.741 120.472 121.223 -0.017 0.000 2.093 598 L HA -0.008 4.329 4.340 -0.004 0.000 0.208 598 L C 1.852 178.708 176.870 -0.022 0.000 1.085 598 L CA 0.524 55.352 54.840 -0.019 0.000 0.755 598 L CB -0.718 41.329 42.059 -0.020 0.000 0.904 598 L HN 0.468 nan 8.230 nan 0.000 0.435 599 A N -0.052 122.753 122.820 -0.025 0.000 2.475 599 A HA -0.124 4.194 4.320 -0.004 0.000 0.239 599 A C 0.987 178.554 177.584 -0.029 0.000 1.087 599 A CA 0.218 52.237 52.037 -0.030 0.000 0.779 599 A CB 0.050 19.028 19.000 -0.037 0.000 1.036 599 A HN 0.339 nan 8.150 nan 0.000 0.506 600 D N -1.028 119.353 120.400 -0.031 0.000 2.183 600 D HA 0.021 4.658 4.640 -0.004 0.000 0.203 600 D C 0.267 176.547 176.300 -0.034 0.000 0.969 600 D CA 1.708 55.690 54.000 -0.029 0.000 0.842 600 D CB 0.278 41.062 40.800 -0.027 0.000 0.957 600 D HN 0.267 nan 8.370 nan 0.000 0.484 601 V N 0.687 120.576 119.914 -0.041 0.000 2.668 601 V HA 0.311 4.428 4.120 -0.004 0.000 0.304 601 V C -1.256 174.809 176.094 -0.049 0.000 1.071 601 V CA -0.596 61.677 62.300 -0.046 0.000 0.894 601 V CB 2.093 33.887 31.823 -0.049 0.000 1.008 601 V HN 0.082 nan 8.190 nan 0.000 0.425 602 S N 5.741 121.415 115.700 -0.043 0.000 2.475 602 S HA 0.866 5.333 4.470 -0.004 0.000 0.298 602 S C -0.859 173.720 174.600 -0.035 0.000 1.119 602 S CA -0.703 57.474 58.200 -0.038 0.000 1.085 602 S CB 1.694 64.877 63.200 -0.028 0.000 1.028 602 S HN 0.931 nan 8.310 nan 0.000 0.489 603 V N 2.121 122.016 119.914 -0.033 0.000 2.407 603 V HA 0.759 4.876 4.120 -0.004 0.000 0.291 603 V C 0.227 176.319 176.094 -0.004 0.000 1.018 603 V CA -0.685 61.602 62.300 -0.020 0.000 0.842 603 V CB 1.054 32.862 31.823 -0.025 0.000 0.996 603 V HN 1.181 nan 8.190 nan 0.000 0.426 604 A N 6.514 129.336 122.820 0.003 0.000 2.305 604 A HA 0.859 5.177 4.320 -0.004 0.000 0.322 604 A C -0.107 177.489 177.584 0.020 0.000 1.187 604 A CA -0.688 51.356 52.037 0.012 0.000 0.825 604 A CB 0.809 19.815 19.000 0.009 0.000 1.164 604 A HN 0.690 nan 8.150 nan 0.000 0.498 605 M N 2.365 121.981 119.600 0.026 0.000 2.228 605 M HA 0.163 4.640 4.480 -0.004 0.000 0.351 605 M C 1.545 177.860 176.300 0.025 0.000 1.233 605 M CA 0.013 55.331 55.300 0.030 0.000 1.129 605 M CB 0.351 32.973 32.600 0.036 0.000 1.604 605 M HN 0.885 nan 8.290 nan 0.000 0.457 606 G N 2.976 111.792 108.800 0.026 0.000 2.404 606 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.215 606 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.215 606 G C 1.000 175.913 174.900 0.022 0.000 1.174 606 G CA 0.829 45.943 45.100 0.023 0.000 0.780 606 G HN 0.796 nan 8.290 nan 0.000 0.537 607 N N 1.148 119.864 118.700 0.027 0.000 2.396 607 N HA 0.098 4.836 4.740 -0.004 0.000 0.180 607 N C 1.448 176.970 175.510 0.020 0.000 1.028 607 N CA 0.505 53.570 53.050 0.025 0.000 0.893 607 N CB -0.948 37.560 38.487 0.035 0.000 0.967 607 N HN 0.258 nan 8.380 nan 0.000 0.440 608 G N 0.336 109.149 108.800 0.020 0.000 2.178 608 G HA2 0.259 4.216 3.960 -0.004 0.000 0.244 608 G HA3 0.259 4.216 3.960 -0.004 0.000 0.244 608 G C 0.644 175.548 174.900 0.007 0.000 1.213 608 G CA 0.114 45.221 45.100 0.012 0.000 0.912 608 G HN 0.589 nan 8.290 nan 0.000 0.474 609 V N 3.429 123.343 119.914 -0.000 0.000 2.215 609 V HA 0.022 4.140 4.120 -0.004 0.000 0.225 609 V C 1.233 177.328 176.094 0.003 0.000 1.499 609 V CA 1.051 63.350 62.300 -0.001 0.000 1.522 609 V CB -0.675 nan 31.823 nan 0.000 1.511 609 V HN 0.822 nan 8.190 nan 0.000 0.490 610 D N 2.582 122.986 120.400 0.007 0.000 2.934 610 D HA 0.333 4.971 4.640 -0.004 0.000 0.237 610 D C 0.529 176.834 176.300 0.008 0.000 1.158 610 D CA 0.711 54.716 54.000 0.009 0.000 0.971 610 D CB 0.521 41.328 40.800 0.012 0.000 1.123 610 D HN 0.533 nan 8.370 nan 0.000 0.467 611 I N 0.180 120.754 120.570 0.006 0.000 5.955 611 I HA -0.018 4.150 4.170 -0.004 0.000 0.214 611 I C 2.322 178.443 176.117 0.007 0.000 0.896 611 I CA 0.365 61.669 61.300 0.007 0.000 1.593 611 I CB -1.434 nan 38.000 nan 0.000 1.367 611 I HN 0.320 nan 8.210 nan 0.000 0.446 612 S N -0.244 115.459 115.700 0.006 0.000 2.797 612 S HA -0.401 4.066 4.470 -0.004 0.000 0.361 612 S C 1.584 176.187 174.600 0.005 0.000 1.604 612 S CA 2.987 61.190 58.200 0.005 0.000 1.149 612 S CB -1.609 61.594 63.200 0.005 0.000 0.924 612 S HN 1.788 nan 8.310 nan 0.000 0.496 613 K N 0.809 121.212 120.400 0.005 0.000 2.861 613 K HA 0.356 4.674 4.320 -0.004 0.000 0.210 613 K C 0.351 176.954 176.600 0.006 0.000 1.112 613 K CA -0.008 56.282 56.287 0.005 0.000 1.076 613 K CB -0.511 nan 32.500 nan 0.000 0.853 613 K HN 0.548 nan 8.250 nan 0.000 0.463 614 N N 0.356 119.060 118.700 0.006 0.000 2.571 614 N HA -0.036 4.701 4.740 -0.004 0.000 0.189 614 N C -0.121 175.392 175.510 0.005 0.000 1.154 614 N CA 0.504 53.559 53.050 0.008 0.000 0.907 614 N CB 0.491 38.983 38.487 0.008 0.000 0.977 614 N HN 0.262 nan 8.380 nan 0.000 0.449 615 V N 1.404 121.319 119.914 0.002 0.000 2.320 615 V HA 0.636 4.753 4.120 -0.004 0.000 0.265 615 V C 0.097 176.189 176.094 -0.004 0.000 1.048 615 V CA -0.580 61.719 62.300 -0.002 0.000 0.865 615 V CB 0.364 32.184 31.823 -0.004 0.000 1.043 615 V HN 0.249 nan 8.190 nan 0.000 0.474 616 A N 3.183 125.999 122.820 -0.007 0.000 2.580 616 A HA 0.406 4.724 4.320 -0.004 0.000 0.301 616 A C 0.374 177.947 177.584 -0.018 0.000 1.054 616 A CA -0.557 51.472 52.037 -0.012 0.000 0.751 616 A CB 0.869 19.864 19.000 -0.009 0.000 1.275 616 A HN 0.529 nan 8.150 nan 0.000 0.403 617 D N 0.409 120.791 120.400 -0.029 0.000 2.203 617 D HA -0.110 4.528 4.640 -0.004 0.000 0.199 617 D C 0.415 176.687 176.300 -0.046 0.000 0.997 617 D CA 2.111 56.084 54.000 -0.045 0.000 0.863 617 D CB 0.101 40.865 40.800 -0.059 0.000 0.928 617 D HN 0.557 nan 8.370 nan 0.000 0.458 618 I N 0.298 120.850 120.570 -0.032 0.000 2.644 618 I HA 0.249 4.416 4.170 -0.004 0.000 0.291 618 I C -0.815 175.299 176.117 -0.005 0.000 1.180 618 I CA -0.548 60.739 61.300 -0.023 0.000 1.040 618 I CB 2.837 40.818 38.000 -0.032 0.000 1.255 618 I HN -0.317 nan 8.210 nan 0.000 0.422 619 I N 6.561 127.135 120.570 0.006 0.000 2.359 619 I HA 0.267 4.434 4.170 -0.004 0.000 0.284 619 I C 0.181 176.305 176.117 0.013 0.000 1.018 619 I CA -0.485 60.823 61.300 0.013 0.000 1.173 619 I CB 1.307 39.319 38.000 0.021 0.000 1.326 619 I HN 0.405 nan 8.210 nan 0.000 0.462 620 L N 7.585 128.818 121.223 0.016 0.000 2.530 620 L HA -0.021 4.317 4.340 -0.004 0.000 0.247 620 L C 1.786 178.668 176.870 0.021 0.000 1.416 620 L CA -0.162 54.689 54.840 0.019 0.000 1.202 620 L CB 0.029 42.105 42.059 0.028 0.000 1.415 620 L HN 0.686 nan 8.230 nan 0.000 0.443 621 V N -1.510 118.414 119.914 0.017 0.000 2.439 621 V HA -0.313 3.805 4.120 -0.004 0.000 0.253 621 V C 2.318 178.423 176.094 0.019 0.000 1.074 621 V CA 2.092 64.403 62.300 0.018 0.000 1.076 621 V CB -1.034 30.797 31.823 0.014 0.000 0.664 621 V HN 0.840 nan 8.190 nan 0.000 0.461 622 S N 0.286 115.996 115.700 0.016 0.000 2.402 622 S HA -0.182 4.285 4.470 -0.004 0.000 0.229 622 S C 1.236 175.852 174.600 0.026 0.000 1.021 622 S CA 0.905 59.115 58.200 0.017 0.000 0.974 622 S CB -0.755 62.451 63.200 0.011 0.000 0.800 622 S HN 0.775 nan 8.310 nan 0.000 0.484 623 N N 1.314 120.032 118.700 0.030 0.000 2.776 623 N HA -0.163 4.575 4.740 -0.004 0.000 0.250 623 N C -0.955 174.579 175.510 0.040 0.000 1.112 623 N CA 1.299 54.373 53.050 0.039 0.000 0.733 623 N CB -1.967 36.548 38.487 0.047 0.000 1.097 623 N HN 0.778 nan 8.380 nan 0.000 0.558 624 D N 0.941 121.361 120.400 0.033 0.000 2.467 624 D HA 0.267 4.905 4.640 -0.004 0.000 0.220 624 D C 1.523 177.847 176.300 0.039 0.000 1.103 624 D CA -0.586 53.433 54.000 0.031 0.000 0.886 624 D CB 0.206 41.019 40.800 0.022 0.000 1.025 624 D HN 0.043 nan 8.370 nan 0.000 0.514 625 I N 2.952 123.550 120.570 0.046 0.000 2.567 625 I HA -0.071 4.097 4.170 -0.004 0.000 0.257 625 I C 2.194 178.361 176.117 0.082 0.000 1.184 625 I CA 0.807 62.154 61.300 0.078 0.000 1.451 625 I CB -1.140 36.922 38.000 0.103 0.000 1.089 625 I HN 0.538 nan 8.210 nan 0.000 0.441 626 G N 0.776 109.608 108.800 0.054 0.000 2.440 626 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.218 626 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.218 626 G C 1.711 176.642 174.900 0.051 0.000 1.154 626 G CA 1.384 46.515 45.100 0.052 0.000 0.767 626 G HN 0.303 nan 8.290 nan 0.000 0.552 627 T N 0.742 115.320 114.554 0.040 0.000 2.777 627 T HA -0.068 4.280 4.350 -0.004 0.000 0.266 627 T C 2.245 176.969 174.700 0.039 0.000 1.040 627 T CA 1.079 63.198 62.100 0.031 0.000 1.141 627 T CB -0.208 68.671 68.868 0.018 0.000 0.868 627 T HN 0.133 nan 8.240 nan 0.000 0.444 628 L N 1.273 122.525 121.223 0.048 0.000 1.989 628 L HA -0.059 4.278 4.340 -0.004 0.000 0.211 628 L C 2.021 178.925 176.870 0.056 0.000 1.071 628 L CA 1.606 56.475 54.840 0.048 0.000 0.749 628 L CB -0.988 41.102 42.059 0.051 0.000 0.890 628 L HN 0.101 nan 8.230 nan 0.000 0.431 629 L N 0.391 121.665 121.223 0.086 0.000 1.991 629 L HA -0.239 4.099 4.340 -0.004 0.000 0.221 629 L C 2.648 179.557 176.870 0.065 0.000 1.079 629 L CA 2.253 57.153 54.840 0.099 0.000 0.778 629 L CB -2.226 39.917 42.059 0.140 0.000 0.893 629 L HN 0.466 nan 8.230 nan 0.000 0.437 630 G N -1.099 107.734 108.800 0.055 0.000 2.505 630 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.220 630 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.220 630 G C 1.782 176.703 174.900 0.035 0.000 1.145 630 G CA 1.085 46.209 45.100 0.040 0.000 0.761 630 G HN 0.404 nan 8.290 nan 0.000 0.571 631 L N 0.072 121.317 121.223 0.037 0.000 2.093 631 L HA 0.061 4.399 4.340 -0.004 0.000 0.208 631 L C 2.751 179.641 176.870 0.034 0.000 1.085 631 L CA 0.959 55.822 54.840 0.038 0.000 0.755 631 L CB -0.167 41.919 42.059 0.044 0.000 0.904 631 L HN 0.241 nan 8.230 nan 0.000 0.435 632 I N -0.227 120.360 120.570 0.028 0.000 2.614 632 I HA -0.254 3.914 4.170 -0.004 0.000 0.258 632 I C 2.180 178.308 176.117 0.018 0.000 1.189 632 I CA 0.867 62.178 61.300 0.018 0.000 1.462 632 I CB -0.303 37.702 38.000 0.008 0.000 1.092 632 I HN 0.158 nan 8.210 nan 0.000 0.442 633 K N 1.394 121.808 120.400 0.024 0.000 2.458 633 K HA 0.050 4.368 4.320 -0.004 0.000 0.194 633 K C -0.089 176.523 176.600 0.020 0.000 1.024 633 K CA 0.232 56.532 56.287 0.021 0.000 1.108 633 K CB -0.016 32.499 32.500 0.026 0.000 0.846 633 K HN 0.356 nan 8.250 nan 0.000 0.518 634 N N 2.004 120.717 118.700 0.022 0.000 3.228 634 N HA 0.128 4.865 4.740 -0.004 0.000 0.289 634 N C -0.509 175.013 175.510 0.020 0.000 1.419 634 N CA -0.138 52.925 53.050 0.020 0.000 1.088 634 N CB 0.802 39.303 38.487 0.023 0.000 1.357 634 N HN -0.016 nan 8.380 nan 0.000 0.504 635 R N 0.000 120.509 120.500 0.015 0.000 2.786 635 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 635 R CA 0.000 56.108 56.100 0.014 0.000 0.921 635 R CB 0.000 30.308 30.300 0.014 0.000 0.687 635 R HN 0.000 nan 8.270 nan 0.000 0.535