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 1p7h_1_M DATA FIRST_RESID 393 DATA SEQUENCE SSVPLEWPLS SQSGSYELRI EVQPKPHHRA HYETEGSRGA VKAPTGGHPV DATA SEQUENCE VQLHGYMENK PLGLQIFIGT ADERILKPHA FYQVHRITGK TVTTTSYEKI DATA SEQUENCE VGNTKVLEIP LEPKNNMRAT IDCAGILKLR NADIELRKGE TDIGRKNTRV DATA SEQUENCE RLVFRVHIPE SSGRIVSLQT ASNPIECSQR SAHELPMVER QDTDSCLVYG DATA SEQUENCE GQQMILTGQN FTSESKVVFT EKTTDGQQIW EMEATVDKDK SQPNMLFVEI DATA SEQUENCE PEYRNKHIRT PVKVNFYVIN GKRKRSQPQH FTYHPV 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 393 S HA 0.000 nan 4.470 nan 0.000 0.327 393 S C 0.000 174.473 174.600 -0.211 0.000 1.055 393 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 393 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 394 S N 1.947 117.505 115.700 -0.237 0.000 2.433 394 S HA 0.776 5.246 4.470 0.000 0.000 0.310 394 S C 0.021 174.382 174.600 -0.399 0.000 1.097 394 S CA -0.614 57.401 58.200 -0.309 0.000 1.103 394 S CB 1.422 64.487 63.200 -0.224 0.000 0.992 394 S HN 0.450 nan 8.310 nan 0.000 0.469 395 V N 3.952 123.574 119.914 -0.486 0.000 2.811 395 V HA 0.294 4.414 4.120 0.000 0.000 0.302 395 V C -1.955 173.785 176.094 -0.590 0.000 1.063 395 V CA -1.379 60.520 62.300 -0.669 0.000 1.088 395 V CB -0.173 31.403 31.823 -0.411 0.000 0.982 395 V HN 0.738 nan 8.190 nan 0.000 0.485 396 P HA 0.312 nan 4.420 nan 0.000 0.274 396 P C 0.750 177.873 177.300 -0.294 0.000 1.231 396 P CA -0.432 62.351 63.100 -0.529 0.000 0.790 396 P CB 0.609 31.978 31.700 -0.553 0.000 0.951 397 L N 0.851 121.944 121.223 -0.216 0.000 2.291 397 L HA -0.088 4.253 4.340 0.000 0.000 0.214 397 L C 0.805 177.683 176.870 0.013 0.000 1.120 397 L CA 1.366 56.082 54.840 -0.207 0.000 0.799 397 L CB -0.560 41.183 42.059 -0.526 0.000 0.925 397 L HN 0.399 nan 8.230 nan 0.000 0.446 398 E N -1.135 119.109 120.200 0.073 0.000 2.311 398 E HA 0.020 4.371 4.350 0.000 0.000 0.198 398 E C -0.561 176.241 176.600 0.336 0.000 1.115 398 E CA -0.169 56.335 56.400 0.174 0.000 1.140 398 E CB -0.139 29.637 29.700 0.127 0.000 1.204 398 E HN 0.165 nan 8.360 nan 0.000 0.446 399 W N 1.814 123.137 121.300 0.039 0.000 2.375 399 W HA 0.323 4.984 4.660 0.000 0.000 0.336 399 W C -1.831 174.721 176.519 0.056 0.000 1.160 399 W CA -2.527 54.843 57.345 0.042 0.000 1.266 399 W CB 0.617 30.104 29.460 0.044 0.000 1.195 399 W HN -0.107 nan 8.180 nan 0.000 0.599 400 P HA 0.162 nan 4.420 nan 0.000 0.219 400 P C -0.407 176.958 177.300 0.108 0.000 1.832 400 P CA 0.270 63.420 63.100 0.084 0.000 1.014 400 P CB -0.159 31.531 31.700 -0.016 0.000 1.939 401 L N 0.700 122.024 121.223 0.168 0.000 2.490 401 L HA 0.457 4.797 4.340 0.000 0.000 0.245 401 L C 1.262 178.194 176.870 0.104 0.000 1.185 401 L CA -0.296 54.636 54.840 0.153 0.000 0.813 401 L CB 0.447 42.615 42.059 0.182 0.000 1.233 401 L HN 0.256 nan 8.230 nan 0.000 0.489 402 S N -2.196 113.559 115.700 0.092 0.000 2.667 402 S HA 0.312 4.782 4.470 0.000 0.000 0.292 402 S C 0.312 174.954 174.600 0.070 0.000 1.126 402 S CA -0.059 58.184 58.200 0.072 0.000 0.881 402 S CB 1.595 64.833 63.200 0.063 0.000 1.132 402 S HN 0.608 nan 8.310 nan 0.000 0.492 403 S N -0.451 115.284 115.700 0.060 0.000 2.496 403 S HA 0.117 4.587 4.470 0.000 0.000 0.224 403 S C 0.495 175.137 174.600 0.070 0.000 0.996 403 S CA 0.085 58.320 58.200 0.058 0.000 0.927 403 S CB -0.452 62.776 63.200 0.047 0.000 0.774 403 S HN 0.841 nan 8.310 nan 0.000 0.524 404 Q N -0.277 119.567 119.800 0.072 0.000 2.372 404 Q HA 0.620 4.960 4.340 0.000 0.000 0.273 404 Q C -0.087 175.976 176.000 0.105 0.000 1.078 404 Q CA -0.482 55.375 55.803 0.089 0.000 0.806 404 Q CB 2.124 30.898 28.738 0.060 0.000 1.332 404 Q HN 0.157 nan 8.270 nan 0.000 0.435 405 S N 1.338 117.128 115.700 0.151 0.000 3.049 405 S HA 0.556 5.026 4.470 0.000 0.000 0.182 405 S C 0.527 175.195 174.600 0.114 0.000 0.725 405 S CA 0.709 59.005 58.200 0.160 0.000 0.811 405 S CB 0.372 63.732 63.200 0.267 0.000 0.801 405 S HN 0.783 nan 8.310 nan 0.000 0.627 406 G N 0.547 109.411 108.800 0.106 0.000 2.474 406 G HA2 0.173 4.133 3.960 0.000 0.000 0.182 406 G HA3 0.173 4.133 3.960 0.000 0.000 0.182 406 G C 0.992 175.863 174.900 -0.047 0.000 1.702 406 G CA 0.815 45.920 45.100 0.007 0.000 0.708 406 G HN 0.733 nan 8.290 nan 0.000 0.753 407 S N -0.301 115.281 115.700 -0.196 0.000 2.593 407 S HA 0.328 4.798 4.470 0.000 0.000 0.217 407 S C -0.068 174.445 174.600 -0.145 0.000 0.966 407 S CA -0.389 57.680 58.200 -0.218 0.000 0.914 407 S CB -0.468 62.525 63.200 -0.344 0.000 0.776 407 S HN 0.326 nan 8.310 nan 0.000 0.523 408 Y N 1.424 121.765 120.300 0.069 0.000 2.331 408 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 408 Y C 0.293 176.238 175.900 0.075 0.000 0.992 408 Y CA -0.919 57.233 58.100 0.088 0.000 1.121 408 Y CB 1.133 39.647 38.460 0.091 0.000 1.184 408 Y HN 0.213 nan 8.280 nan 0.000 0.469 409 E N 3.572 123.931 120.200 0.266 0.000 2.274 409 E HA 0.330 4.680 4.350 0.000 0.000 0.269 409 E C -2.079 174.630 176.600 0.181 0.000 0.891 409 E CA -0.998 55.503 56.400 0.168 0.000 0.784 409 E CB 1.590 31.340 29.700 0.083 0.000 1.225 409 E HN 0.552 nan 8.360 nan 0.000 0.412 410 L N 4.677 125.966 121.223 0.109 0.000 2.264 410 L HA 0.521 4.861 4.340 0.000 0.000 0.289 410 L C -0.815 176.090 176.870 0.060 0.000 1.044 410 L CA 0.026 54.907 54.840 0.068 0.000 0.807 410 L CB 0.878 42.955 42.059 0.029 0.000 1.192 410 L HN 0.561 nan 8.230 nan 0.000 0.425 411 R N 4.709 125.246 120.500 0.061 0.000 2.686 411 R HA 0.558 4.898 4.340 0.000 0.000 0.283 411 R C -1.236 175.036 176.300 -0.048 0.000 0.978 411 R CA -0.811 55.308 56.100 0.032 0.000 0.897 411 R CB 1.289 31.639 30.300 0.084 0.000 1.192 411 R HN 0.546 nan 8.270 nan 0.000 0.457 412 I N 4.730 125.262 120.570 -0.064 0.000 2.278 412 I HA 0.072 4.242 4.170 0.000 0.000 0.296 412 I C 0.947 177.026 176.117 -0.064 0.000 1.121 412 I CA 0.208 61.438 61.300 -0.117 0.000 1.267 412 I CB 0.884 38.845 38.000 -0.065 0.000 1.447 412 I HN 0.724 nan 8.210 nan 0.000 0.509 413 E N 4.392 124.550 120.200 -0.069 0.000 2.152 413 E HA 0.005 4.355 4.350 0.000 0.000 0.192 413 E C 0.163 176.746 176.600 -0.029 0.000 0.983 413 E CA 0.880 57.264 56.400 -0.027 0.000 0.818 413 E CB 0.484 30.172 29.700 -0.019 0.000 0.758 413 E HN 0.347 nan 8.360 nan 0.000 0.467 414 V N 2.954 122.841 119.914 -0.046 0.000 2.462 414 V HA 0.123 4.243 4.120 0.000 0.000 0.288 414 V C -0.141 175.943 176.094 -0.018 0.000 1.020 414 V CA -0.742 61.544 62.300 -0.024 0.000 0.857 414 V CB 1.790 33.605 31.823 -0.014 0.000 1.013 414 V HN -0.013 nan 8.190 nan 0.000 0.431 415 Q N 5.889 125.685 119.800 -0.007 0.000 2.421 415 Q HA 0.324 4.664 4.340 0.000 0.000 0.255 415 Q C -2.197 173.813 176.000 0.016 0.000 1.013 415 Q CA -1.249 54.558 55.803 0.007 0.000 0.895 415 Q CB 1.218 29.959 28.738 0.004 0.000 1.271 415 Q HN 0.429 nan 8.270 nan 0.000 0.460 416 P HA 0.172 nan 4.420 nan 0.000 0.278 416 P C -0.720 176.590 177.300 0.017 0.000 1.266 416 P CA -0.465 62.650 63.100 0.025 0.000 0.807 416 P CB 1.056 32.768 31.700 0.020 0.000 1.094 417 K N 1.232 121.651 120.400 0.032 0.000 2.397 417 K HA 0.054 4.374 4.320 0.000 0.000 0.265 417 K C -1.344 175.267 176.600 0.018 0.000 0.982 417 K CA -0.949 55.364 56.287 0.043 0.000 0.931 417 K CB -0.268 32.282 32.500 0.082 0.000 0.943 417 K HN 0.400 nan 8.250 nan 0.000 0.501 418 P HA -0.068 nan 4.420 nan 0.000 0.245 418 P C -0.556 176.560 177.300 -0.308 0.000 1.212 418 P CA 1.058 64.076 63.100 -0.136 0.000 0.774 418 P CB 0.384 32.000 31.700 -0.141 0.000 0.999 419 H N -0.562 118.524 119.070 0.027 0.000 2.771 419 H HA 0.406 4.963 4.556 0.000 0.000 0.361 419 H C -0.777 174.608 175.328 0.094 0.000 1.108 419 H CA -0.274 55.794 56.048 0.034 0.000 1.201 419 H CB 2.082 31.852 29.762 0.014 0.000 1.681 419 H HN 0.080 nan 8.280 nan 0.000 0.534 420 H N 2.277 121.399 119.070 0.088 0.000 3.188 420 H HA 0.098 4.654 4.556 0.000 0.000 0.325 420 H C -0.972 174.369 175.328 0.023 0.000 1.033 420 H CA -0.482 55.590 56.048 0.040 0.000 1.443 420 H CB 1.615 31.379 29.762 0.004 0.000 1.968 420 H HN 0.658 nan 8.280 nan 0.000 0.449 421 R N 3.653 123.978 120.500 -0.292 0.000 2.296 421 R HA 0.455 4.795 4.340 0.000 0.000 0.323 421 R C -0.451 175.735 176.300 -0.190 0.000 1.067 421 R CA -0.043 55.960 56.100 -0.162 0.000 0.946 421 R CB 0.142 30.366 30.300 -0.126 0.000 0.991 421 R HN 0.556 nan 8.270 nan 0.000 0.448 422 A N 3.839 126.649 122.820 -0.016 0.000 2.351 422 A HA 0.214 4.534 4.320 0.000 0.000 0.257 422 A C -0.637 176.900 177.584 -0.079 0.000 1.087 422 A CA -0.480 51.535 52.037 -0.035 0.000 0.798 422 A CB 0.229 19.245 19.000 0.028 0.000 1.033 422 A HN 0.947 nan 8.150 nan 0.000 0.488 423 H N -1.071 117.968 119.070 -0.052 0.000 2.479 423 H HA 0.663 5.219 4.556 0.000 0.000 0.335 423 H C -1.298 173.982 175.328 -0.081 0.000 1.142 423 H CA -0.844 55.181 56.048 -0.039 0.000 1.234 423 H CB 0.176 29.899 29.762 -0.064 0.000 1.503 423 H HN 0.511 nan 8.280 nan 0.000 0.510 424 Y N 0.564 120.968 120.300 0.173 0.000 2.334 424 Y HA 0.126 4.676 4.550 0.000 0.000 0.325 424 Y C 1.621 177.613 175.900 0.153 0.000 1.308 424 Y CA -0.325 57.843 58.100 0.113 0.000 1.389 424 Y CB 0.912 39.401 38.460 0.048 0.000 1.328 424 Y HN 0.798 nan 8.280 nan 0.000 0.532 425 E N -0.564 119.801 120.200 0.276 0.000 2.333 425 E HA -0.144 4.206 4.350 0.000 0.000 0.198 425 E C 1.559 178.238 176.600 0.132 0.000 1.007 425 E CA 1.560 58.069 56.400 0.182 0.000 0.845 425 E CB -0.046 29.736 29.700 0.138 0.000 0.766 425 E HN 0.774 nan 8.360 nan 0.000 0.507 426 T N -1.524 113.119 114.554 0.147 0.000 3.043 426 T HA 0.006 4.356 4.350 0.000 0.000 0.263 426 T C 0.635 175.365 174.700 0.051 0.000 1.094 426 T CA 0.121 62.265 62.100 0.073 0.000 1.127 426 T CB -0.014 68.874 68.868 0.033 0.000 0.905 426 T HN 0.039 nan 8.240 nan 0.000 0.490 427 E N 1.053 121.302 120.200 0.080 0.000 2.232 427 E HA 0.567 4.917 4.350 0.000 0.000 0.265 427 E C 0.259 176.826 176.600 -0.054 0.000 1.001 427 E CA -1.238 55.180 56.400 0.030 0.000 0.870 427 E CB 0.935 30.680 29.700 0.075 0.000 1.175 427 E HN 0.304 nan 8.360 nan 0.000 0.407 428 G N 0.421 109.171 108.800 -0.083 0.000 2.606 428 G HA2 0.117 4.077 3.960 0.000 0.000 0.252 428 G HA3 0.117 4.077 3.960 0.000 0.000 0.252 428 G C 0.048 174.754 174.900 -0.324 0.000 1.206 428 G CA -0.515 44.494 45.100 -0.150 0.000 0.861 428 G HN 0.349 nan 8.290 nan 0.000 0.561 429 S N -0.491 114.924 115.700 -0.475 0.000 2.593 429 S HA -0.021 4.449 4.470 0.000 0.000 0.300 429 S C 1.306 175.738 174.600 -0.279 0.000 1.267 429 S CA 0.032 57.762 58.200 -0.783 0.000 1.065 429 S CB 0.268 63.224 63.200 -0.408 0.000 0.807 429 S HN 0.559 nan 8.310 nan 0.000 0.499 430 R N 2.954 123.456 120.500 0.003 0.000 2.388 430 R HA 0.293 4.633 4.340 0.000 0.000 0.247 430 R C 1.135 177.515 176.300 0.133 0.000 0.931 430 R CA 0.450 56.610 56.100 0.099 0.000 1.082 430 R CB -0.219 30.146 30.300 0.108 0.000 1.135 430 R HN 0.987 nan 8.270 nan 0.000 0.525 431 G N 0.079 108.980 108.800 0.168 0.000 2.661 431 G HA2 -0.096 3.864 3.960 0.000 0.000 0.685 431 G HA3 -0.096 3.864 3.960 0.000 0.000 0.685 431 G C -0.782 174.291 174.900 0.289 0.000 1.298 431 G CA -0.631 44.588 45.100 0.198 0.000 0.855 431 G HN 0.288 nan 8.290 nan 0.000 0.560 432 A N -0.439 122.516 122.820 0.226 0.000 2.340 432 A HA 0.731 5.052 4.320 0.000 0.000 0.268 432 A C 0.942 178.621 177.584 0.159 0.000 1.100 432 A CA 0.275 52.409 52.037 0.161 0.000 0.803 432 A CB 0.822 19.885 19.000 0.105 0.000 1.043 432 A HN 1.983 nan 8.150 nan 0.000 0.488 433 V N 2.329 122.190 119.914 -0.088 0.000 2.763 433 V HA 0.095 4.216 4.120 0.000 0.000 0.306 433 V C 0.628 176.784 176.094 0.102 0.000 1.059 433 V CA 0.648 62.828 62.300 -0.200 0.000 1.138 433 V CB 0.412 32.072 31.823 -0.272 0.000 0.940 433 V HN 0.944 nan 8.190 nan 0.000 0.489 434 K N 1.955 122.423 120.400 0.114 0.000 2.378 434 K HA 0.832 5.152 4.320 0.000 0.000 0.244 434 K C -0.570 176.049 176.600 0.031 0.000 1.039 434 K CA -0.741 55.588 56.287 0.069 0.000 0.863 434 K CB 2.116 34.622 32.500 0.009 0.000 1.326 434 K HN 0.736 nan 8.250 nan 0.000 0.460 435 A N 0.997 123.805 122.820 -0.020 0.000 2.295 435 A HA 0.412 4.732 4.320 0.000 0.000 0.318 435 A C -2.139 175.437 177.584 -0.014 0.000 1.134 435 A CA -1.632 50.400 52.037 -0.008 0.000 0.827 435 A CB 0.328 19.319 19.000 -0.015 0.000 1.136 435 A HN 0.421 nan 8.150 nan 0.000 0.493 436 P HA -0.150 nan 4.420 nan 0.000 0.225 436 P C 1.175 178.470 177.300 -0.007 0.000 1.141 436 P CA 2.088 65.192 63.100 0.006 0.000 0.774 436 P CB 0.058 31.765 31.700 0.012 0.000 0.760 437 T N -6.899 107.641 114.554 -0.023 0.000 3.069 437 T HA 0.403 4.753 4.350 0.000 0.000 0.252 437 T C 1.514 176.185 174.700 -0.048 0.000 1.053 437 T CA 0.518 62.600 62.100 -0.029 0.000 0.964 437 T CB -0.119 68.733 68.868 -0.027 0.000 1.005 437 T HN 0.194 nan 8.240 nan 0.000 0.532 438 G N 0.204 108.961 108.800 -0.072 0.000 2.232 438 G HA2 -0.044 3.916 3.960 0.000 0.000 0.226 438 G HA3 -0.044 3.916 3.960 0.000 0.000 0.226 438 G C 0.568 175.341 174.900 -0.211 0.000 0.996 438 G CA -0.123 44.915 45.100 -0.102 0.000 0.626 438 G HN 0.977 nan 8.290 nan 0.000 0.509 439 G N -0.766 107.911 108.800 -0.205 0.000 2.509 439 G HA2 0.607 4.567 3.960 0.000 0.000 0.269 439 G HA3 0.607 4.567 3.960 0.000 0.000 0.269 439 G C -0.313 174.313 174.900 -0.457 0.000 1.416 439 G CA -0.300 44.621 45.100 -0.298 0.000 1.052 439 G HN 0.452 nan 8.290 nan 0.000 0.542 440 H N -0.860 118.218 119.070 0.012 0.000 2.771 440 H HA 0.379 4.935 4.556 0.000 0.000 0.367 440 H C -2.225 173.104 175.328 0.002 0.000 1.172 440 H CA -1.441 54.615 56.048 0.013 0.000 1.186 440 H CB 1.535 31.307 29.762 0.016 0.000 1.790 440 H HN 0.165 nan 8.280 nan 0.000 0.556 441 P HA 0.050 nan 4.420 nan 0.000 0.270 441 P C -0.659 176.644 177.300 0.005 0.000 1.223 441 P CA -0.132 63.002 63.100 0.056 0.000 0.785 441 P CB 0.698 32.449 31.700 0.085 0.000 0.923 442 V N 2.028 121.899 119.914 -0.072 0.000 2.686 442 V HA 0.388 4.508 4.120 0.000 0.000 0.306 442 V C -0.262 175.694 176.094 -0.229 0.000 1.065 442 V CA -0.580 61.650 62.300 -0.117 0.000 0.894 442 V CB 2.402 34.187 31.823 -0.063 0.000 1.004 442 V HN 0.194 nan 8.190 nan 0.000 0.424 443 V N 4.038 123.769 119.914 -0.304 0.000 2.680 443 V HA 0.645 4.765 4.120 0.000 0.000 0.309 443 V C -0.541 175.411 176.094 -0.237 0.000 1.052 443 V CA -0.459 61.611 62.300 -0.384 0.000 0.908 443 V CB 1.915 33.290 31.823 -0.748 0.000 1.001 443 V HN 0.953 nan 8.190 nan 0.000 0.431 444 Q N 2.519 122.210 119.800 -0.181 0.000 2.345 444 Q HA 0.637 4.978 4.340 0.000 0.000 0.275 444 Q C -2.078 173.836 176.000 -0.143 0.000 1.063 444 Q CA -0.787 54.901 55.803 -0.193 0.000 0.819 444 Q CB 2.606 31.185 28.738 -0.264 0.000 1.356 444 Q HN 0.644 nan 8.270 nan 0.000 0.418 445 L N 2.901 124.018 121.223 -0.176 0.000 2.295 445 L HA 0.413 4.753 4.340 0.000 0.000 0.285 445 L C -0.508 176.302 176.870 -0.099 0.000 1.035 445 L CA 0.440 55.244 54.840 -0.061 0.000 0.806 445 L CB 1.111 43.107 42.059 -0.105 0.000 1.214 445 L HN 0.852 nan 8.230 nan 0.000 0.426 446 H N 2.575 121.697 119.070 0.087 0.000 2.334 446 H HA 0.311 4.867 4.556 0.000 0.000 0.315 446 H C 1.093 176.514 175.328 0.155 0.000 1.056 446 H CA 1.055 57.163 56.048 0.101 0.000 1.418 446 H CB -0.017 29.784 29.762 0.065 0.000 1.464 446 H HN 0.712 nan 8.280 nan 0.000 0.587 447 G N -0.283 108.710 108.800 0.321 0.000 3.401 447 G HA2 0.055 4.015 3.960 0.000 0.000 0.251 447 G HA3 0.055 4.015 3.960 0.000 0.000 0.251 447 G C -0.984 174.112 174.900 0.326 0.000 0.960 447 G CA -0.043 45.187 45.100 0.218 0.000 1.900 447 G HN 0.289 nan 8.290 nan 0.000 0.645 448 Y N 0.688 121.112 120.300 0.207 0.000 2.345 448 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 448 Y C 1.022 176.991 175.900 0.114 0.000 0.959 448 Y CA -1.145 57.091 58.100 0.227 0.000 1.204 448 Y CB 1.578 40.130 38.460 0.153 0.000 1.135 448 Y HN 0.176 nan 8.280 nan 0.000 0.477 449 M N 2.248 121.683 119.600 -0.275 0.000 2.465 449 M HA 0.113 4.593 4.480 0.000 0.000 0.249 449 M C 0.668 176.745 176.300 -0.370 0.000 1.130 449 M CA 0.161 55.322 55.300 -0.230 0.000 1.067 449 M CB 0.261 32.785 32.600 -0.127 0.000 1.394 449 M HN 0.507 nan 8.290 nan 0.000 0.483 450 E N 1.359 121.065 120.200 -0.824 0.000 2.435 450 E HA 0.005 4.355 4.350 0.000 0.000 0.256 450 E C -0.242 176.259 176.600 -0.165 0.000 1.245 450 E CA 0.583 56.677 56.400 -0.510 0.000 0.989 450 E CB 0.356 29.735 29.700 -0.535 0.000 0.983 450 E HN 0.235 nan 8.360 nan 0.000 0.480 451 N N -0.090 118.623 118.700 0.021 0.000 2.351 451 N HA 0.097 4.838 4.740 0.000 0.000 0.254 451 N C -1.200 174.393 175.510 0.140 0.000 1.241 451 N CA -0.085 53.030 53.050 0.109 0.000 0.883 451 N CB 0.630 39.145 38.487 0.047 0.000 1.202 451 N HN -0.057 nan 8.380 nan 0.000 0.512 452 K N 1.202 121.728 120.400 0.211 0.000 2.316 452 K HA 0.402 4.723 4.320 0.000 0.000 0.267 452 K C -2.590 174.091 176.600 0.135 0.000 1.025 452 K CA -2.080 54.298 56.287 0.151 0.000 0.896 452 K CB 1.108 33.687 32.500 0.131 0.000 1.124 452 K HN -0.061 nan 8.250 nan 0.000 0.451 453 P HA -0.059 nan 4.420 nan 0.000 0.263 453 P C -0.526 176.744 177.300 -0.051 0.000 1.175 453 P CA 0.323 63.413 63.100 -0.016 0.000 0.761 453 P CB 0.493 32.187 31.700 -0.010 0.000 0.794 454 L N 1.718 122.859 121.223 -0.136 0.000 2.397 454 L HA 0.723 5.063 4.340 0.000 0.000 0.266 454 L C 1.075 177.891 176.870 -0.089 0.000 1.040 454 L CA -0.786 53.974 54.840 -0.133 0.000 0.800 454 L CB 0.942 42.848 42.059 -0.256 0.000 1.324 454 L HN 0.371 nan 8.230 nan 0.000 0.469 455 G N 0.906 109.668 108.800 -0.063 0.000 2.502 455 G HA2 0.515 4.475 3.960 0.000 0.000 0.311 455 G HA3 0.515 4.475 3.960 0.000 0.000 0.311 455 G C -1.463 173.415 174.900 -0.037 0.000 1.270 455 G CA -0.340 44.738 45.100 -0.036 0.000 0.948 455 G HN 0.264 nan 8.290 nan 0.000 0.487 456 L N 2.251 123.461 121.223 -0.021 0.000 2.278 456 L HA 0.350 4.690 4.340 0.000 0.000 0.287 456 L C 0.417 177.323 176.870 0.059 0.000 1.072 456 L CA -0.287 54.560 54.840 0.012 0.000 0.819 456 L CB 0.743 42.822 42.059 0.033 0.000 1.176 456 L HN 0.503 nan 8.230 nan 0.000 0.435 457 Q N 5.901 125.733 119.800 0.053 0.000 2.261 457 Q HA 0.495 4.835 4.340 0.000 0.000 0.252 457 Q C -1.030 175.021 176.000 0.085 0.000 0.915 457 Q CA -0.163 55.688 55.803 0.080 0.000 0.915 457 Q CB 1.934 30.727 28.738 0.091 0.000 1.204 457 Q HN 0.622 nan 8.270 nan 0.000 0.421 458 I N 3.642 124.247 120.570 0.058 0.000 2.498 458 I HA 0.540 4.710 4.170 0.000 0.000 0.290 458 I C -0.662 175.468 176.117 0.021 0.000 1.032 458 I CA -0.891 60.340 61.300 -0.114 0.000 1.073 458 I CB 1.044 38.983 38.000 -0.101 0.000 1.251 458 I HN 0.557 nan 8.210 nan 0.000 0.426 459 F N 5.394 125.200 119.950 -0.240 0.000 2.741 459 F HA 0.671 5.198 4.527 0.000 0.000 0.313 459 F C -1.901 173.802 175.800 -0.162 0.000 1.153 459 F CA -1.172 56.742 58.000 -0.145 0.000 0.931 459 F CB 1.126 40.076 39.000 -0.083 0.000 1.335 459 F HN 0.016 nan 8.300 nan 0.000 0.460 460 I N 2.167 122.828 120.570 0.152 0.000 2.336 460 I HA 0.625 4.795 4.170 0.000 0.000 0.292 460 I C 0.436 176.674 176.117 0.202 0.000 0.991 460 I CA -0.317 61.001 61.300 0.029 0.000 1.227 460 I CB 0.643 38.677 38.000 0.057 0.000 1.366 460 I HN 0.930 nan 8.210 nan 0.000 0.466 461 G N 3.722 112.551 108.800 0.047 0.000 2.816 461 G HA2 0.580 4.540 3.960 0.000 0.000 0.288 461 G HA3 0.580 4.540 3.960 0.000 0.000 0.288 461 G C -0.242 174.755 174.900 0.161 0.000 1.334 461 G CA -0.439 44.763 45.100 0.170 0.000 0.978 461 G HN 0.596 nan 8.290 nan 0.000 0.493 462 T N -2.525 112.095 114.554 0.110 0.000 2.795 462 T HA 0.451 4.801 4.350 0.000 0.000 0.314 462 T C 1.223 175.950 174.700 0.045 0.000 1.069 462 T CA 0.755 62.875 62.100 0.034 0.000 1.071 462 T CB 1.429 70.261 68.868 -0.061 0.000 0.988 462 T HN 1.129 nan 8.240 nan 0.000 0.543 463 A N 1.201 124.045 122.820 0.041 0.000 1.984 463 A HA 0.341 4.662 4.320 0.000 0.000 0.203 463 A C 0.398 177.984 177.584 0.004 0.000 1.292 463 A CA -0.028 52.016 52.037 0.012 0.000 0.782 463 A CB 0.212 19.213 19.000 0.003 0.000 0.924 463 A HN 0.799 nan 8.150 nan 0.000 0.475 464 D N 0.648 121.051 120.400 0.006 0.000 2.391 464 D HA 0.639 5.279 4.640 0.000 0.000 0.245 464 D C -0.824 175.477 176.300 0.002 0.000 1.069 464 D CA 0.214 54.215 54.000 0.003 0.000 0.831 464 D CB 1.345 42.148 40.800 0.005 0.000 1.204 464 D HN 0.413 nan 8.370 nan 0.000 0.503 465 E N 0.930 121.132 120.200 0.003 0.000 5.511 465 E HA 0.021 4.371 4.350 0.000 0.000 0.524 465 E C -0.370 176.234 176.600 0.006 0.000 1.256 465 E CA -0.845 55.558 56.400 0.004 0.000 2.766 465 E CB 0.609 30.312 29.700 0.005 0.000 0.847 465 E HN 0.546 nan 8.360 nan 0.000 0.295 466 R N -0.835 119.670 120.500 0.008 0.000 3.923 466 R HA -0.192 4.148 4.340 0.000 0.000 0.435 466 R C -0.061 176.249 176.300 0.016 0.000 0.241 466 R CA 0.974 57.081 56.100 0.011 0.000 1.381 466 R CB -1.172 29.135 30.300 0.011 0.000 1.052 466 R HN 0.428 nan 8.270 nan 0.000 0.540 467 I N 1.147 121.729 120.570 0.021 0.000 2.612 467 I HA 0.187 4.357 4.170 0.000 0.000 0.295 467 I C 0.592 176.734 176.117 0.042 0.000 1.011 467 I CA -0.637 60.682 61.300 0.032 0.000 1.326 467 I CB 0.720 38.742 38.000 0.036 0.000 1.427 467 I HN 0.348 nan 8.210 nan 0.000 0.537 468 L N 6.819 128.075 121.223 0.056 0.000 2.410 468 L HA 0.230 4.570 4.340 0.000 0.000 0.273 468 L C 0.085 177.023 176.870 0.113 0.000 1.152 468 L CA 0.486 55.368 54.840 0.071 0.000 0.855 468 L CB -0.160 41.938 42.059 0.066 0.000 1.129 468 L HN 0.748 nan 8.230 nan 0.000 0.463 469 K N 3.863 124.335 120.400 0.119 0.000 2.495 469 K HA 0.726 5.046 4.320 0.000 0.000 0.268 469 K C -2.930 173.792 176.600 0.204 0.000 1.008 469 K CA -2.130 54.244 56.287 0.145 0.000 0.882 469 K CB 1.037 33.583 32.500 0.077 0.000 1.443 469 K HN 0.148 nan 8.250 nan 0.000 0.447 470 P HA -0.043 nan 4.420 nan 0.000 0.269 470 P C -1.089 176.331 177.300 0.200 0.000 1.209 470 P CA -0.008 63.241 63.100 0.249 0.000 0.776 470 P CB 0.269 31.981 31.700 0.020 0.000 0.876 471 H N 2.497 121.680 119.070 0.188 0.000 2.800 471 H HA 0.240 4.796 4.556 0.000 0.000 0.291 471 H C 1.205 176.629 175.328 0.160 0.000 1.076 471 H CA -0.047 56.126 56.048 0.210 0.000 1.452 471 H CB 0.863 30.785 29.762 0.267 0.000 1.461 471 H HN 0.429 nan 8.280 nan 0.000 0.488 472 A N 4.721 127.701 122.820 0.267 0.000 2.019 472 A HA -0.162 4.158 4.320 0.000 0.000 0.219 472 A C 1.412 178.871 177.584 -0.208 0.000 1.164 472 A CA 1.004 53.008 52.037 -0.054 0.000 0.644 472 A CB -0.452 18.367 19.000 -0.302 0.000 0.805 472 A HN 0.619 nan 8.150 nan 0.000 0.449 473 F N -2.700 117.414 119.950 0.273 0.000 2.727 473 F HA 0.322 4.849 4.527 0.000 0.000 0.302 473 F C -0.100 175.427 175.800 -0.456 0.000 1.097 473 F CA -0.014 57.933 58.000 -0.088 0.000 1.330 473 F CB 0.016 38.940 39.000 -0.126 0.000 1.084 473 F HN 0.103 nan 8.300 nan 0.000 0.578 474 Y N -0.726 119.592 120.300 0.030 0.000 2.553 474 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 474 Y C -0.467 175.427 175.900 -0.011 0.000 1.019 474 Y CA -1.356 56.699 58.100 -0.076 0.000 1.032 474 Y CB 1.816 40.146 38.460 -0.216 0.000 1.284 474 Y HN -0.283 nan 8.280 nan 0.000 0.466 475 Q N 0.634 120.519 119.800 0.142 0.000 2.345 475 Q HA 0.530 4.870 4.340 0.000 0.000 0.275 475 Q C -1.326 174.731 176.000 0.095 0.000 1.063 475 Q CA -0.756 55.110 55.803 0.105 0.000 0.819 475 Q CB 2.722 31.503 28.738 0.071 0.000 1.356 475 Q HN 0.593 nan 8.270 nan 0.000 0.418 476 V N 3.160 123.129 119.914 0.091 0.000 3.096 476 V HA 0.243 4.363 4.120 0.000 0.000 0.306 476 V C -0.750 175.422 176.094 0.131 0.000 1.088 476 V CA 0.239 62.583 62.300 0.074 0.000 1.129 476 V CB 1.095 32.949 31.823 0.052 0.000 1.014 476 V HN 0.825 nan 8.190 nan 0.000 0.486 477 H N 4.731 123.817 119.070 0.027 0.000 2.934 477 H HA 0.524 5.080 4.556 0.000 0.000 0.340 477 H C -0.207 175.143 175.328 0.038 0.000 1.008 477 H CA -0.367 55.721 56.048 0.066 0.000 1.317 477 H CB 1.236 31.076 29.762 0.129 0.000 1.670 477 H HN 0.861 nan 8.280 nan 0.000 0.516 478 R N 2.762 123.049 120.500 -0.356 0.000 2.370 478 R HA 0.566 4.906 4.340 0.000 0.000 0.309 478 R C 0.461 176.509 176.300 -0.419 0.000 1.059 478 R CA 0.362 56.253 56.100 -0.349 0.000 0.981 478 R CB -1.153 28.946 30.300 -0.336 0.000 0.972 478 R HN 0.601 nan 8.270 nan 0.000 0.437 479 I N 1.864 122.290 120.570 -0.240 0.000 2.379 479 I HA 0.695 4.865 4.170 0.000 0.000 0.290 479 I C 1.367 177.311 176.117 -0.288 0.000 1.063 479 I CA -0.181 61.045 61.300 -0.123 0.000 1.351 479 I CB -0.233 37.750 38.000 -0.029 0.000 1.410 479 I HN 1.220 nan 8.210 nan 0.000 0.505 480 T N 4.554 118.979 114.554 -0.215 0.000 2.656 480 T HA 0.364 4.715 4.350 0.000 0.000 0.258 480 T C 1.274 175.877 174.700 -0.161 0.000 1.020 480 T CA 0.361 62.339 62.100 -0.202 0.000 1.191 480 T CB -0.444 68.375 68.868 -0.082 0.000 1.004 480 T HN 2.143 nan 8.240 nan 0.000 0.498 481 G N 3.784 112.484 108.800 -0.167 0.000 2.641 481 G HA2 0.305 4.265 3.960 0.000 0.000 0.278 481 G HA3 0.305 4.265 3.960 0.000 0.000 0.278 481 G C 0.652 175.538 174.900 -0.023 0.000 0.655 481 G CA 0.066 45.130 45.100 -0.059 0.000 2.105 481 G HN 1.152 nan 8.290 nan 0.000 0.558 482 K N -0.890 119.491 120.400 -0.032 0.000 2.118 482 K HA 0.629 4.949 4.320 0.000 0.000 0.240 482 K C 1.714 178.312 176.600 -0.003 0.000 1.035 482 K CA 0.009 56.289 56.287 -0.012 0.000 0.899 482 K CB 0.119 32.614 32.500 -0.009 0.000 1.085 482 K HN 0.042 nan 8.250 nan 0.000 0.498 483 T N 0.296 114.852 114.554 0.004 0.000 2.699 483 T HA -0.190 4.160 4.350 0.000 0.000 0.268 483 T C 2.195 176.901 174.700 0.009 0.000 1.036 483 T CA 3.065 65.170 62.100 0.008 0.000 1.147 483 T CB -1.157 67.717 68.868 0.010 0.000 0.862 483 T HN 0.598 nan 8.240 nan 0.000 0.446 484 V N 1.563 121.484 119.914 0.011 0.000 2.244 484 V HA 0.335 4.455 4.120 0.000 0.000 0.244 484 V C 2.213 178.308 176.094 0.001 0.000 1.042 484 V CA 2.292 64.603 62.300 0.018 0.000 1.006 484 V CB -1.991 29.853 31.823 0.034 0.000 0.641 484 V HN 0.752 nan 8.190 nan 0.000 0.446 485 T N 0.762 115.303 114.554 -0.022 0.000 2.704 485 T HA 0.308 4.658 4.350 0.000 0.000 0.271 485 T C 1.012 175.692 174.700 -0.034 0.000 1.000 485 T CA 0.638 62.703 62.100 -0.057 0.000 1.216 485 T CB -0.535 68.291 68.868 -0.071 0.000 0.961 485 T HN 0.912 nan 8.240 nan 0.000 0.515 486 T N 0.247 114.777 114.554 -0.040 0.000 3.065 486 T HA 0.232 4.582 4.350 0.000 0.000 0.252 486 T C 0.782 175.477 174.700 -0.007 0.000 1.099 486 T CA 0.308 62.399 62.100 -0.014 0.000 1.063 486 T CB 0.094 68.958 68.868 -0.007 0.000 0.948 486 T HN 0.470 nan 8.240 nan 0.000 0.506 487 T N 2.614 117.159 114.554 -0.014 0.000 2.829 487 T HA 0.523 4.873 4.350 0.000 0.000 0.282 487 T C -0.151 174.583 174.700 0.058 0.000 0.990 487 T CA -0.459 61.648 62.100 0.011 0.000 1.028 487 T CB 1.609 70.478 68.868 0.001 0.000 0.951 487 T HN 0.144 nan 8.240 nan 0.000 0.460 488 S N 2.260 118.003 115.700 0.071 0.000 2.548 488 S HA 0.461 4.931 4.470 0.000 0.000 0.277 488 S C -0.564 174.134 174.600 0.163 0.000 1.315 488 S CA -0.613 57.660 58.200 0.121 0.000 1.050 488 S CB 0.017 63.248 63.200 0.052 0.000 0.918 488 S HN 0.646 nan 8.310 nan 0.000 0.497 489 Y N 0.438 120.728 120.300 -0.017 0.000 2.686 489 Y HA 0.851 5.401 4.550 0.000 0.000 0.330 489 Y C -0.509 175.381 175.900 -0.017 0.000 1.082 489 Y CA -1.630 56.461 58.100 -0.016 0.000 1.158 489 Y CB 1.016 39.464 38.460 -0.021 0.000 1.333 489 Y HN 0.564 nan 8.280 nan 0.000 0.519 490 E N 1.324 121.198 120.200 -0.543 0.000 2.597 490 E HA 0.248 4.598 4.350 0.000 0.000 0.310 490 E C -2.179 174.289 176.600 -0.219 0.000 0.970 490 E CA -0.681 55.373 56.400 -0.577 0.000 0.819 490 E CB 1.674 31.189 29.700 -0.309 0.000 1.267 490 E HN 0.894 nan 8.360 nan 0.000 0.411 491 K N 4.512 124.820 120.400 -0.153 0.000 2.221 491 K HA 0.841 5.161 4.320 0.000 0.000 0.243 491 K C 0.399 176.978 176.600 -0.035 0.000 0.968 491 K CA -0.767 55.511 56.287 -0.015 0.000 0.846 491 K CB 1.910 34.453 32.500 0.072 0.000 1.141 491 K HN 0.486 nan 8.250 nan 0.000 0.434 492 I N -2.619 117.939 120.570 -0.020 0.000 3.486 492 I HA 0.644 4.814 4.170 0.000 0.000 0.316 492 I C -0.666 175.435 176.117 -0.028 0.000 1.230 492 I CA -1.327 59.954 61.300 -0.030 0.000 0.948 492 I CB 1.509 39.485 38.000 -0.041 0.000 1.340 492 I HN 0.564 nan 8.210 nan 0.000 0.474 493 V N -2.864 117.026 119.914 -0.041 0.000 3.204 493 V HA 1.030 5.150 4.120 0.000 0.000 0.308 493 V C 0.132 176.181 176.094 -0.074 0.000 1.324 493 V CA -0.196 62.075 62.300 -0.049 0.000 1.042 493 V CB 0.959 32.759 31.823 -0.039 0.000 1.167 493 V HN 1.665 nan 8.190 nan 0.000 0.478 494 G N 0.442 109.195 108.800 -0.079 0.000 3.181 494 G HA2 0.035 3.995 3.960 0.000 0.000 0.230 494 G HA3 0.035 3.995 3.960 0.000 0.000 0.230 494 G C 0.123 174.966 174.900 -0.095 0.000 2.154 494 G CA 0.481 45.523 45.100 -0.098 0.000 1.020 494 G HN 1.657 nan 8.290 nan 0.000 0.494 495 N N -1.169 117.489 118.700 -0.071 0.000 2.946 495 N HA -0.257 4.483 4.740 0.000 0.000 0.228 495 N C 0.425 175.898 175.510 -0.062 0.000 0.873 495 N CA 2.082 55.094 53.050 -0.063 0.000 1.029 495 N CB -0.735 37.713 38.487 -0.066 0.000 1.047 495 N HN 1.291 nan 8.380 nan 0.000 0.612 496 T N -1.250 113.260 114.554 -0.074 0.000 3.031 496 T HA 0.389 4.739 4.350 0.000 0.000 0.305 496 T C -0.517 174.151 174.700 -0.054 0.000 0.985 496 T CA -0.799 61.267 62.100 -0.058 0.000 1.008 496 T CB 2.053 70.872 68.868 -0.081 0.000 1.005 496 T HN 0.377 nan 8.240 nan 0.000 0.444 497 K N 2.430 122.825 120.400 -0.007 0.000 2.559 497 K HA 0.341 4.662 4.320 0.000 0.000 0.279 497 K C -0.835 175.782 176.600 0.028 0.000 0.967 497 K CA -0.056 56.237 56.287 0.010 0.000 1.000 497 K CB 0.243 32.764 32.500 0.036 0.000 0.890 497 K HN 0.564 nan 8.250 nan 0.000 0.501 498 V N 5.328 125.256 119.914 0.024 0.000 2.623 498 V HA 0.296 4.416 4.120 0.000 0.000 0.304 498 V C -1.034 175.094 176.094 0.056 0.000 1.054 498 V CA -1.013 61.320 62.300 0.056 0.000 0.882 498 V CB 1.486 33.317 31.823 0.013 0.000 1.002 498 V HN 0.636 nan 8.190 nan 0.000 0.424 499 L N 3.944 125.213 121.223 0.077 0.000 2.322 499 L HA 0.679 5.019 4.340 0.000 0.000 0.279 499 L C -0.165 176.746 176.870 0.067 0.000 1.036 499 L CA 0.196 55.085 54.840 0.082 0.000 0.807 499 L CB 1.583 43.705 42.059 0.106 0.000 1.226 499 L HN 0.839 nan 8.230 nan 0.000 0.433 500 E N 3.632 123.859 120.200 0.045 0.000 2.234 500 E HA 0.615 4.965 4.350 0.000 0.000 0.266 500 E C -1.471 175.145 176.600 0.026 0.000 0.877 500 E CA -0.727 55.691 56.400 0.031 0.000 0.758 500 E CB 1.562 31.263 29.700 0.002 0.000 1.170 500 E HN 0.512 nan 8.360 nan 0.000 0.415 501 I N 0.969 121.561 120.570 0.038 0.000 2.892 501 I HA 0.652 4.822 4.170 0.000 0.000 0.306 501 I C -2.716 173.403 176.117 0.002 0.000 1.078 501 I CA -2.852 58.467 61.300 0.032 0.000 1.032 501 I CB 1.560 39.596 38.000 0.060 0.000 1.229 501 I HN 0.256 nan 8.210 nan 0.000 0.435 502 P HA 0.224 nan 4.420 nan 0.000 0.275 502 P C -1.073 176.203 177.300 -0.040 0.000 1.227 502 P CA -0.114 62.970 63.100 -0.025 0.000 0.781 502 P CB 1.484 33.172 31.700 -0.019 0.000 0.906 503 L N 3.428 124.609 121.223 -0.069 0.000 2.337 503 L HA 0.344 4.684 4.340 0.000 0.000 0.269 503 L C -0.039 176.770 176.870 -0.103 0.000 1.018 503 L CA -0.129 54.650 54.840 -0.101 0.000 0.876 503 L CB 0.496 42.466 42.059 -0.148 0.000 1.236 503 L HN 0.306 nan 8.230 nan 0.000 0.436 504 E N 6.133 126.293 120.200 -0.066 0.000 2.166 504 E HA 0.349 4.700 4.350 0.000 0.000 0.275 504 E C -1.812 174.778 176.600 -0.018 0.000 0.941 504 E CA -1.788 54.591 56.400 -0.036 0.000 0.784 504 E CB 1.453 31.144 29.700 -0.016 0.000 1.115 504 E HN 0.370 nan 8.360 nan 0.000 0.399 505 P HA -0.184 nan 4.420 nan 0.000 0.222 505 P C 0.458 177.779 177.300 0.036 0.000 1.147 505 P CA 1.156 64.295 63.100 0.064 0.000 0.790 505 P CB 0.256 32.043 31.700 0.145 0.000 0.780 506 K N -0.101 120.312 120.400 0.023 0.000 2.360 506 K HA -0.071 4.249 4.320 0.000 0.000 0.201 506 K C 1.225 177.828 176.600 0.004 0.000 1.046 506 K CA 1.085 57.380 56.287 0.014 0.000 0.945 506 K CB -0.480 32.026 32.500 0.011 0.000 0.750 506 K HN 0.321 nan 8.250 nan 0.000 0.464 507 N N 0.218 118.915 118.700 -0.005 0.000 2.200 507 N HA 0.082 4.822 4.740 0.000 0.000 0.224 507 N C -0.832 174.660 175.510 -0.029 0.000 1.179 507 N CA -0.223 52.817 53.050 -0.017 0.000 0.877 507 N CB 0.593 39.065 38.487 -0.025 0.000 1.072 507 N HN 0.052 nan 8.380 nan 0.000 0.519 508 N N 0.767 119.455 118.700 -0.019 0.000 2.818 508 N HA -0.157 4.583 4.740 0.000 0.000 0.250 508 N C -0.736 174.729 175.510 -0.075 0.000 1.108 508 N CA 0.379 53.410 53.050 -0.033 0.000 0.745 508 N CB -0.573 37.887 38.487 -0.046 0.000 1.104 508 N HN 0.131 nan 8.380 nan 0.000 0.557 509 M N -2.688 116.870 119.600 -0.070 0.000 2.302 509 M HA -0.262 4.218 4.480 0.000 0.000 0.200 509 M C -0.074 176.136 176.300 -0.151 0.000 0.366 509 M CA 1.499 56.725 55.300 -0.122 0.000 0.440 509 M CB -2.411 30.105 32.600 -0.141 0.000 1.475 509 M HN 0.545 nan 8.290 nan 0.000 0.905 510 R N -0.614 119.813 120.500 -0.122 0.000 2.476 510 R HA 0.867 5.207 4.340 0.000 0.000 0.305 510 R C -0.574 175.669 176.300 -0.095 0.000 0.965 510 R CA -0.222 55.802 56.100 -0.127 0.000 0.867 510 R CB 1.691 31.920 30.300 -0.118 0.000 1.176 510 R HN 0.213 nan 8.270 nan 0.000 0.447 511 A N 2.249 125.005 122.820 -0.107 0.000 2.337 511 A HA 0.565 4.885 4.320 0.000 0.000 0.329 511 A C -0.500 177.041 177.584 -0.072 0.000 1.146 511 A CA -0.820 51.171 52.037 -0.076 0.000 0.800 511 A CB 1.704 20.667 19.000 -0.062 0.000 1.220 511 A HN 0.720 nan 8.150 nan 0.000 0.472 512 T N 2.868 117.399 114.554 -0.039 0.000 2.747 512 T HA 0.349 4.699 4.350 0.000 0.000 0.301 512 T C -0.070 174.617 174.700 -0.022 0.000 0.952 512 T CA 0.255 62.345 62.100 -0.017 0.000 0.983 512 T CB -0.493 68.378 68.868 0.005 0.000 0.930 512 T HN 0.370 nan 8.240 nan 0.000 0.494 513 I N 4.865 125.436 120.570 0.002 0.000 2.278 513 I HA 0.138 4.308 4.170 0.000 0.000 0.300 513 I C 0.816 176.896 176.117 -0.062 0.000 1.174 513 I CA -0.116 61.199 61.300 0.025 0.000 1.347 513 I CB -0.002 38.086 38.000 0.146 0.000 1.473 513 I HN 0.549 nan 8.210 nan 0.000 0.595 514 D N 2.976 123.242 120.400 -0.223 0.000 2.538 514 D HA 0.046 4.686 4.640 0.000 0.000 0.231 514 D C 0.890 177.017 176.300 -0.287 0.000 1.229 514 D CA -0.238 53.413 54.000 -0.583 0.000 0.828 514 D CB -0.336 39.879 40.800 -0.974 0.000 1.035 514 D HN 0.488 nan 8.370 nan 0.000 0.495 515 C N -1.202 118.022 119.300 -0.126 0.000 3.115 515 C HA 0.878 5.338 4.460 0.000 0.000 0.277 515 C C 0.534 175.500 174.990 -0.041 0.000 1.460 515 C CA -0.615 58.350 59.018 -0.088 0.000 1.789 515 C CB -0.879 26.825 27.740 -0.060 0.000 2.674 515 C HN 0.334 nan 8.230 nan 0.000 0.582 516 A N 0.684 123.499 122.820 -0.008 0.000 2.330 516 A HA 0.849 5.169 4.320 0.000 0.000 0.313 516 A C 0.196 177.796 177.584 0.028 0.000 1.124 516 A CA 0.444 52.492 52.037 0.019 0.000 0.774 516 A CB 0.651 19.654 19.000 0.004 0.000 1.198 516 A HN 0.882 nan 8.150 nan 0.000 0.465 517 G N 0.447 109.314 108.800 0.111 0.000 3.016 517 G HA2 0.691 4.651 3.960 0.000 0.000 0.270 517 G HA3 0.691 4.651 3.960 0.000 0.000 0.270 517 G C -0.839 174.069 174.900 0.013 0.000 1.352 517 G CA -0.733 44.430 45.100 0.105 0.000 1.060 517 G HN 0.684 nan 8.290 nan 0.000 0.538 518 I N 0.199 120.728 120.570 -0.070 0.000 2.499 518 I HA 0.295 4.465 4.170 0.000 0.000 0.288 518 I C -1.284 174.620 176.117 -0.354 0.000 1.048 518 I CA -0.596 60.639 61.300 -0.108 0.000 1.062 518 I CB 2.179 40.148 38.000 -0.052 0.000 1.238 518 I HN 0.215 nan 8.210 nan 0.000 0.426 519 L N 6.842 127.929 121.223 -0.227 0.000 2.282 519 L HA 0.472 4.812 4.340 0.000 0.000 0.288 519 L C -0.215 176.533 176.870 -0.204 0.000 1.033 519 L CA -0.243 54.415 54.840 -0.303 0.000 0.807 519 L CB 1.065 43.104 42.059 -0.034 0.000 1.209 519 L HN 0.426 nan 8.230 nan 0.000 0.423 520 K N 3.948 124.116 120.400 -0.387 0.000 2.143 520 K HA 0.582 4.902 4.320 0.000 0.000 0.272 520 K C -1.308 175.024 176.600 -0.446 0.000 1.001 520 K CA -0.225 55.678 56.287 -0.640 0.000 0.915 520 K CB 0.906 32.807 32.500 -0.998 0.000 1.047 520 K HN 0.522 nan 8.250 nan 0.000 0.458 521 L N 3.741 124.754 121.223 -0.351 0.000 2.334 521 L HA 0.491 4.831 4.340 0.000 0.000 0.273 521 L C -0.100 176.781 176.870 0.018 0.000 1.013 521 L CA -0.412 54.364 54.840 -0.107 0.000 0.816 521 L CB 1.570 43.572 42.059 -0.096 0.000 1.278 521 L HN 0.679 nan 8.230 nan 0.000 0.431 522 R N 2.408 122.977 120.500 0.115 0.000 2.522 522 R HA 0.048 4.388 4.340 0.000 0.000 0.284 522 R C 0.968 177.395 176.300 0.211 0.000 1.032 522 R CA 0.098 56.304 56.100 0.177 0.000 1.049 522 R CB 0.179 30.560 30.300 0.136 0.000 0.956 522 R HN 0.666 nan 8.270 nan 0.000 0.422 523 N N 1.946 120.796 118.700 0.250 0.000 2.094 523 N HA -0.247 4.493 4.740 0.000 0.000 0.191 523 N C 1.582 177.272 175.510 0.301 0.000 1.023 523 N CA 1.346 54.622 53.050 0.375 0.000 0.857 523 N CB -0.048 38.518 38.487 0.133 0.000 1.013 523 N HN 0.631 nan 8.380 nan 0.000 0.426 524 A N 1.136 124.052 122.820 0.160 0.000 1.969 524 A HA -0.131 4.190 4.320 0.000 0.000 0.218 524 A C 1.596 179.226 177.584 0.078 0.000 1.169 524 A CA 1.325 53.426 52.037 0.107 0.000 0.635 524 A CB -0.118 18.923 19.000 0.069 0.000 0.810 524 A HN 0.132 nan 8.150 nan 0.000 0.445 525 D N 0.191 120.632 120.400 0.068 0.000 2.117 525 D HA -0.122 4.518 4.640 0.000 0.000 0.197 525 D C 1.867 178.159 176.300 -0.012 0.000 0.987 525 D CA 1.041 55.056 54.000 0.025 0.000 0.829 525 D CB -0.183 40.628 40.800 0.019 0.000 0.961 525 D HN 0.349 nan 8.370 nan 0.000 0.460 526 I N 1.112 121.659 120.570 -0.040 0.000 2.141 526 I HA -0.142 4.028 4.170 0.000 0.000 0.236 526 I C 2.032 178.097 176.117 -0.087 0.000 1.071 526 I CA 0.969 62.156 61.300 -0.188 0.000 1.345 526 I CB -1.408 36.196 38.000 -0.659 0.000 1.066 526 I HN 0.053 nan 8.210 nan 0.000 0.406 527 E N 0.608 120.845 120.200 0.062 0.000 2.393 527 E HA -0.237 4.113 4.350 0.000 0.000 0.201 527 E C 1.939 178.571 176.600 0.053 0.000 1.025 527 E CA 0.665 57.132 56.400 0.112 0.000 0.856 527 E CB -0.191 29.624 29.700 0.192 0.000 0.771 527 E HN 0.241 nan 8.360 nan 0.000 0.526 528 L N 1.146 122.387 121.223 0.029 0.000 2.375 528 L HA 0.004 4.344 4.340 0.000 0.000 0.215 528 L C 0.842 177.713 176.870 0.002 0.000 1.108 528 L CA 0.570 55.421 54.840 0.018 0.000 0.830 528 L CB -0.031 42.039 42.059 0.017 0.000 0.959 528 L HN -0.067 nan 8.230 nan 0.000 0.457 529 R N -0.160 120.331 120.500 -0.015 0.000 2.623 529 R HA 0.017 4.357 4.340 0.000 0.000 0.271 529 R C 0.799 177.092 176.300 -0.012 0.000 1.043 529 R CA -0.388 55.699 56.100 -0.022 0.000 1.083 529 R CB 0.187 30.461 30.300 -0.044 0.000 0.974 529 R HN -0.101 nan 8.270 nan 0.000 0.436 530 K N 2.076 122.470 120.400 -0.010 0.000 2.160 530 K HA -0.100 4.220 4.320 0.000 0.000 0.206 530 K C 0.981 177.579 176.600 -0.004 0.000 1.047 530 K CA 1.453 57.738 56.287 -0.004 0.000 0.930 530 K CB -0.670 31.827 32.500 -0.005 0.000 0.720 530 K HN 0.891 nan 8.250 nan 0.000 0.450 531 G N 1.898 110.691 108.800 -0.011 0.000 2.340 531 G HA2 -0.036 3.924 3.960 0.000 0.000 0.245 531 G HA3 -0.036 3.924 3.960 0.000 0.000 0.245 531 G C -0.607 174.292 174.900 -0.003 0.000 1.294 531 G CA -0.273 44.821 45.100 -0.010 0.000 0.896 531 G HN 0.193 nan 8.290 nan 0.000 0.522 532 E N 2.537 122.740 120.200 0.005 0.000 1.775 532 E HA 0.097 4.447 4.350 0.000 0.000 0.266 532 E C 0.726 177.339 176.600 0.021 0.000 1.191 532 E CA -0.065 56.344 56.400 0.016 0.000 1.048 532 E CB 0.007 29.717 29.700 0.017 0.000 1.081 532 E HN 0.447 nan 8.360 nan 0.000 0.434 533 T N 0.607 115.176 114.554 0.025 0.000 2.900 533 T HA 0.090 4.440 4.350 0.000 0.000 0.326 533 T C 0.599 175.355 174.700 0.095 0.000 1.145 533 T CA -0.713 61.410 62.100 0.038 0.000 0.963 533 T CB 0.756 69.619 68.868 -0.008 0.000 1.512 533 T HN 0.243 nan 8.240 nan 0.000 0.552 534 D N -0.301 120.202 120.400 0.172 0.000 2.496 534 D HA 0.430 5.070 4.640 0.000 0.000 0.283 534 D C -0.166 176.301 176.300 0.278 0.000 1.214 534 D CA -0.270 53.853 54.000 0.205 0.000 1.089 534 D CB 0.573 41.496 40.800 0.205 0.000 1.141 534 D HN 0.268 nan 8.370 nan 0.000 0.580 535 I N 0.504 121.170 120.570 0.159 0.000 2.389 535 I HA 0.200 4.370 4.170 0.000 0.000 0.288 535 I C 1.412 177.366 176.117 -0.271 0.000 0.999 535 I CA -0.492 60.831 61.300 0.040 0.000 1.129 535 I CB 2.025 40.031 38.000 0.010 0.000 1.288 535 I HN 0.398 nan 8.210 nan 0.000 0.444 536 G N 5.678 114.094 108.800 -0.640 0.000 2.418 536 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 536 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 536 G C 1.014 175.637 174.900 -0.460 0.000 1.158 536 G CA -0.017 44.370 45.100 -1.188 0.000 0.771 536 G HN 0.584 nan 8.290 nan 0.000 0.545 537 R N 0.815 121.177 120.500 -0.230 0.000 2.523 537 R HA 0.016 4.356 4.340 0.000 0.000 0.281 537 R C 0.398 176.649 176.300 -0.081 0.000 0.969 537 R CA 0.547 56.581 56.100 -0.111 0.000 1.093 537 R CB -0.044 30.222 30.300 -0.057 0.000 0.917 537 R HN 0.283 nan 8.270 nan 0.000 0.408 538 K N 1.563 121.938 120.400 -0.043 0.000 3.130 538 K HA -0.318 4.003 4.320 0.000 0.000 0.282 538 K C -0.383 176.217 176.600 0.001 0.000 1.145 538 K CA 1.536 57.816 56.287 -0.011 0.000 0.831 538 K CB -1.121 31.375 32.500 -0.006 0.000 1.226 538 K HN 0.754 nan 8.250 nan 0.000 0.478 539 N N 0.819 119.512 118.700 -0.012 0.000 3.040 539 N HA 0.048 4.788 4.740 0.000 0.000 0.305 539 N C 0.476 176.096 175.510 0.184 0.000 1.611 539 N CA 0.176 53.266 53.050 0.066 0.000 1.049 539 N CB 0.511 39.002 38.487 0.005 0.000 1.342 539 N HN 0.249 nan 8.380 nan 0.000 0.497 540 T N -2.160 112.469 114.554 0.124 0.000 3.186 540 T HA 0.286 4.636 4.350 0.000 0.000 0.257 540 T C 0.538 175.205 174.700 -0.056 0.000 1.029 540 T CA -0.324 61.847 62.100 0.118 0.000 0.916 540 T CB -0.017 68.918 68.868 0.112 0.000 1.041 540 T HN 0.155 nan 8.240 nan 0.000 0.562 541 R N 1.281 121.772 120.500 -0.016 0.000 2.338 541 R HA 0.652 4.992 4.340 0.000 0.000 0.317 541 R C -0.113 176.135 176.300 -0.087 0.000 0.968 541 R CA -0.630 55.422 56.100 -0.079 0.000 0.849 541 R CB 1.931 32.216 30.300 -0.025 0.000 1.128 541 R HN 0.350 nan 8.270 nan 0.000 0.448 542 V N 0.124 119.913 119.914 -0.209 0.000 3.182 542 V HA 0.739 4.859 4.120 0.000 0.000 0.311 542 V C -0.731 175.292 176.094 -0.119 0.000 1.221 542 V CA -1.065 61.136 62.300 -0.165 0.000 1.060 542 V CB 2.168 33.752 31.823 -0.398 0.000 1.164 542 V HN 0.796 nan 8.190 nan 0.000 0.466 543 R N 0.449 120.882 120.500 -0.112 0.000 2.535 543 R HA 0.548 4.888 4.340 0.000 0.000 0.274 543 R C -1.719 174.460 176.300 -0.201 0.000 1.090 543 R CA -0.748 55.279 56.100 -0.122 0.000 0.930 543 R CB 1.767 32.018 30.300 -0.082 0.000 1.223 543 R HN 0.927 nan 8.270 nan 0.000 0.441 544 L N 4.292 125.388 121.223 -0.212 0.000 2.410 544 L HA 0.299 4.639 4.340 0.000 0.000 0.273 544 L C -0.436 176.095 176.870 -0.564 0.000 1.152 544 L CA -0.311 54.292 54.840 -0.394 0.000 0.855 544 L CB 1.258 43.160 42.059 -0.260 0.000 1.129 544 L HN 0.335 nan 8.230 nan 0.000 0.463 545 V N 4.163 123.514 119.914 -0.940 0.000 2.483 545 V HA 0.418 4.538 4.120 0.000 0.000 0.297 545 V C -0.424 175.057 176.094 -1.021 0.000 1.027 545 V CA -0.516 61.214 62.300 -0.951 0.000 0.855 545 V CB 1.437 32.411 31.823 -1.415 0.000 0.995 545 V HN 0.375 nan 8.190 nan 0.000 0.424 546 F N 3.418 123.215 119.950 -0.255 0.000 2.458 546 F HA 0.788 5.315 4.527 0.000 0.000 0.330 546 F C 0.541 176.286 175.800 -0.092 0.000 1.082 546 F CA -0.698 57.219 58.000 -0.139 0.000 0.995 546 F CB 1.746 40.684 39.000 -0.103 0.000 1.170 546 F HN 0.242 nan 8.300 nan 0.000 0.478 547 R N 0.866 121.420 120.500 0.090 0.000 2.698 547 R HA 0.837 5.177 4.340 0.000 0.000 0.275 547 R C -1.811 174.390 176.300 -0.164 0.000 1.001 547 R CA -1.107 54.971 56.100 -0.037 0.000 0.896 547 R CB 2.904 33.182 30.300 -0.037 0.000 1.218 547 R HN 0.548 nan 8.270 nan 0.000 0.462 548 V N -1.241 118.489 119.914 -0.306 0.000 2.971 548 V HA 0.552 4.672 4.120 0.000 0.000 0.309 548 V C -1.186 174.627 176.094 -0.468 0.000 1.130 548 V CA -1.078 61.020 62.300 -0.335 0.000 0.964 548 V CB 2.161 33.866 31.823 -0.197 0.000 1.029 548 V HN 0.840 nan 8.190 nan 0.000 0.427 549 H N 3.371 122.408 119.070 -0.056 0.000 2.708 549 H HA 0.678 5.234 4.556 0.000 0.000 0.320 549 H C -0.670 174.613 175.328 -0.075 0.000 0.991 549 H CA -0.507 55.509 56.048 -0.054 0.000 1.243 549 H CB 1.683 31.424 29.762 -0.036 0.000 1.446 549 H HN 0.689 nan 8.280 nan 0.000 0.502 550 I N 5.676 126.237 120.570 -0.015 0.000 2.312 550 I HA 0.226 4.396 4.170 0.000 0.000 0.291 550 I C -2.265 173.873 176.117 0.034 0.000 1.031 550 I CA -2.059 59.216 61.300 -0.042 0.000 1.293 550 I CB 1.040 38.883 38.000 -0.260 0.000 1.403 550 I HN 0.332 nan 8.210 nan 0.000 0.484 551 P HA 0.275 nan 4.420 nan 0.000 0.286 551 P C -0.695 176.659 177.300 0.090 0.000 1.269 551 P CA -0.221 62.923 63.100 0.072 0.000 0.787 551 P CB 1.613 33.352 31.700 0.065 0.000 0.920 552 E N 1.376 121.626 120.200 0.083 0.000 3.232 552 E HA 0.268 4.618 4.350 0.000 0.000 0.248 552 E C 1.146 177.783 176.600 0.062 0.000 1.048 552 E CA -0.671 55.784 56.400 0.092 0.000 1.204 552 E CB 0.335 30.103 29.700 0.112 0.000 1.535 552 E HN 0.306 nan 8.360 nan 0.000 0.567 553 S N 0.515 116.248 115.700 0.054 0.000 2.371 553 S HA -0.114 4.357 4.470 0.000 0.000 0.219 553 S C 1.976 176.597 174.600 0.034 0.000 1.040 553 S CA 1.036 59.257 58.200 0.036 0.000 0.958 553 S CB -0.219 62.998 63.200 0.028 0.000 0.860 553 S HN 0.551 nan 8.310 nan 0.000 0.487 554 S N 1.103 116.825 115.700 0.038 0.000 2.488 554 S HA 0.071 4.541 4.470 0.000 0.000 0.246 554 S C 1.642 176.262 174.600 0.032 0.000 0.992 554 S CA 1.145 59.365 58.200 0.033 0.000 0.963 554 S CB -0.731 62.492 63.200 0.037 0.000 0.754 554 S HN 0.933 nan 8.310 nan 0.000 0.519 555 G N 1.068 109.889 108.800 0.036 0.000 2.176 555 G HA2 -0.295 3.665 3.960 0.000 0.000 0.232 555 G HA3 -0.295 3.665 3.960 0.000 0.000 0.232 555 G C 0.085 175.006 174.900 0.035 0.000 0.986 555 G CA 0.015 45.133 45.100 0.030 0.000 0.643 555 G HN 0.812 nan 8.290 nan 0.000 0.522 556 R N 1.209 121.736 120.500 0.046 0.000 2.234 556 R HA 0.584 4.924 4.340 0.000 0.000 0.324 556 R C 0.853 177.192 176.300 0.064 0.000 1.054 556 R CA -0.600 55.533 56.100 0.055 0.000 0.912 556 R CB 0.142 30.480 30.300 0.064 0.000 1.030 556 R HN 0.619 nan 8.270 nan 0.000 0.455 557 I N 2.121 122.726 120.570 0.058 0.000 2.353 557 I HA 0.360 4.530 4.170 0.000 0.000 0.293 557 I C -0.651 175.515 176.117 0.082 0.000 0.992 557 I CA -1.090 60.246 61.300 0.062 0.000 1.268 557 I CB 1.790 39.815 38.000 0.042 0.000 1.387 557 I HN 0.210 nan 8.210 nan 0.000 0.478 558 V N 5.127 125.077 119.914 0.061 0.000 2.465 558 V HA 0.284 4.405 4.120 0.000 0.000 0.279 558 V C 0.432 176.562 176.094 0.060 0.000 1.045 558 V CA -0.149 62.186 62.300 0.058 0.000 0.938 558 V CB 1.113 32.940 31.823 0.007 0.000 0.986 558 V HN 0.868 nan 8.190 nan 0.000 0.467 559 S N 6.170 121.944 115.700 0.124 0.000 2.456 559 S HA 0.682 5.152 4.470 0.000 0.000 0.316 559 S C -0.508 174.139 174.600 0.078 0.000 1.089 559 S CA -0.475 57.816 58.200 0.153 0.000 1.101 559 S CB 0.727 64.117 63.200 0.317 0.000 0.995 559 S HN 0.501 nan 8.310 nan 0.000 0.468 560 L N 3.188 124.406 121.223 -0.008 0.000 2.346 560 L HA 0.632 4.972 4.340 0.000 0.000 0.274 560 L C -0.187 176.688 176.870 0.008 0.000 1.007 560 L CA -0.533 54.315 54.840 0.013 0.000 0.818 560 L CB 1.869 43.928 42.059 -0.001 0.000 1.284 560 L HN 0.553 nan 8.230 nan 0.000 0.424 561 Q N 1.569 121.400 119.800 0.052 0.000 2.315 561 Q HA 0.581 4.922 4.340 0.000 0.000 0.273 561 Q C -1.807 174.233 176.000 0.068 0.000 1.053 561 Q CA -0.495 55.347 55.803 0.065 0.000 0.817 561 Q CB 2.845 31.641 28.738 0.098 0.000 1.326 561 Q HN 0.667 nan 8.270 nan 0.000 0.423 562 T N 1.527 116.131 114.554 0.083 0.000 2.971 562 T HA 0.731 5.081 4.350 0.000 0.000 0.304 562 T C -1.262 173.502 174.700 0.107 0.000 1.038 562 T CA -0.558 61.596 62.100 0.089 0.000 1.007 562 T CB 1.585 70.506 68.868 0.088 0.000 1.055 562 T HN 0.647 nan 8.240 nan 0.000 0.451 563 A N 2.402 125.252 122.820 0.051 0.000 2.317 563 A HA 0.815 5.135 4.320 0.000 0.000 0.327 563 A C 0.656 178.269 177.584 0.048 0.000 1.178 563 A CA -0.716 51.328 52.037 0.011 0.000 0.817 563 A CB 0.621 19.602 19.000 -0.030 0.000 1.189 563 A HN 0.945 nan 8.150 nan 0.000 0.489 564 S N 2.464 118.200 115.700 0.059 0.000 2.640 564 S HA 0.245 4.715 4.470 0.000 0.000 0.262 564 S C 0.247 174.851 174.600 0.008 0.000 1.232 564 S CA -0.452 57.785 58.200 0.063 0.000 0.988 564 S CB -0.091 63.169 63.200 0.099 0.000 1.034 564 S HN 0.759 nan 8.310 nan 0.000 0.569 565 N N 1.413 120.113 118.700 0.000 0.000 2.371 565 N HA 0.294 5.034 4.740 0.000 0.000 0.243 565 N C -2.680 172.806 175.510 -0.041 0.000 1.287 565 N CA -1.082 51.957 53.050 -0.019 0.000 0.911 565 N CB -0.020 38.454 38.487 -0.021 0.000 1.142 565 N HN 0.447 nan 8.380 nan 0.000 0.451 566 P HA 0.109 nan 4.420 nan 0.000 0.269 566 P C -0.814 176.425 177.300 -0.102 0.000 1.215 566 P CA 0.480 63.537 63.100 -0.071 0.000 0.780 566 P CB 0.633 32.295 31.700 -0.063 0.000 0.898 567 I N 1.233 121.730 120.570 -0.123 0.000 2.447 567 I HA 0.266 4.436 4.170 0.000 0.000 0.287 567 I C 0.247 176.266 176.117 -0.163 0.000 1.023 567 I CA -0.998 60.216 61.300 -0.142 0.000 1.083 567 I CB 1.877 39.804 38.000 -0.121 0.000 1.245 567 I HN 0.229 nan 8.210 nan 0.000 0.434 568 E N 4.516 124.597 120.200 -0.198 0.000 2.316 568 E HA 0.177 4.527 4.350 0.000 0.000 0.275 568 E C -0.285 176.303 176.600 -0.020 0.000 1.029 568 E CA -0.024 56.303 56.400 -0.121 0.000 0.871 568 E CB 1.126 30.728 29.700 -0.163 0.000 1.022 568 E HN 0.672 nan 8.360 nan 0.000 0.418 569 C N 3.318 122.598 119.300 -0.033 0.000 3.228 569 C HA 0.232 4.692 4.460 0.000 0.000 0.290 569 C C 0.581 175.618 174.990 0.077 0.000 1.301 569 C CA 0.405 59.424 59.018 0.003 0.000 1.703 569 C CB -1.104 26.551 27.740 -0.141 0.000 2.141 569 C HN 0.769 nan 8.230 nan 0.000 0.656 570 S N 0.725 116.478 115.700 0.088 0.000 2.593 570 S HA 0.225 4.695 4.470 0.000 0.000 0.269 570 S C -0.324 174.320 174.600 0.073 0.000 1.334 570 S CA -0.117 58.137 58.200 0.090 0.000 1.015 570 S CB 0.502 63.751 63.200 0.080 0.000 0.912 570 S HN 0.609 nan 8.310 nan 0.000 0.541 571 Q N 0.867 120.704 119.800 0.061 0.000 2.395 571 Q HA 0.074 4.414 4.340 0.000 0.000 0.271 571 Q C -0.409 175.595 176.000 0.006 0.000 1.026 571 Q CA -0.086 55.735 55.803 0.030 0.000 0.900 571 Q CB 0.426 29.186 28.738 0.036 0.000 1.266 571 Q HN 0.638 nan 8.270 nan 0.000 0.430 572 R N 2.660 123.141 120.500 -0.031 0.000 2.235 572 R HA 0.196 4.536 4.340 0.000 0.000 0.338 572 R C -0.266 176.005 176.300 -0.049 0.000 1.087 572 R CA -0.324 55.737 56.100 -0.065 0.000 0.948 572 R CB 0.739 30.962 30.300 -0.129 0.000 1.099 572 R HN 0.589 nan 8.270 nan 0.000 0.483 573 S N 1.751 117.435 115.700 -0.026 0.000 2.643 573 S HA -0.107 4.363 4.470 0.000 0.000 0.310 573 S C 1.175 175.754 174.600 -0.035 0.000 1.253 573 S CA 0.348 58.540 58.200 -0.014 0.000 1.047 573 S CB 0.837 64.038 63.200 0.002 0.000 0.767 573 S HN 0.792 nan 8.310 nan 0.000 0.498 574 A N 2.763 125.560 122.820 -0.039 0.000 2.288 574 A HA 0.313 4.634 4.320 0.000 0.000 0.216 574 A C 0.373 177.892 177.584 -0.108 0.000 1.199 574 A CA 0.166 52.136 52.037 -0.110 0.000 0.891 574 A CB 0.168 19.071 19.000 -0.161 0.000 0.923 574 A HN 0.901 nan 8.150 nan 0.000 0.500 575 H N -0.302 118.758 119.070 -0.016 0.000 3.129 575 H HA 0.293 4.850 4.556 0.000 0.000 0.342 575 H C -1.429 173.891 175.328 -0.014 0.000 1.092 575 H CA -0.853 55.190 56.048 -0.009 0.000 1.310 575 H CB 1.356 31.118 29.762 -0.001 0.000 1.932 575 H HN 0.201 nan 8.280 nan 0.000 0.507 576 E N 2.337 122.594 120.200 0.095 0.000 2.227 576 E HA 0.131 4.481 4.350 0.000 0.000 0.268 576 E C -0.663 175.913 176.600 -0.039 0.000 0.907 576 E CA -1.256 55.153 56.400 0.014 0.000 0.786 576 E CB 2.847 32.544 29.700 -0.005 0.000 1.191 576 E HN 0.352 nan 8.360 nan 0.000 0.411 577 L N 5.174 126.371 121.223 -0.043 0.000 2.700 577 L HA 0.038 4.378 4.340 0.000 0.000 0.272 577 L C -2.125 174.694 176.870 -0.086 0.000 1.176 577 L CA -0.430 54.375 54.840 -0.058 0.000 0.961 577 L CB -0.071 41.958 42.059 -0.051 0.000 1.249 577 L HN 0.182 nan 8.230 nan 0.000 0.487 578 P HA 0.089 nan 4.420 nan 0.000 0.269 578 P C -1.141 176.091 177.300 -0.113 0.000 1.209 578 P CA -0.022 63.007 63.100 -0.119 0.000 0.776 578 P CB 0.735 32.474 31.700 0.064 0.000 0.876 579 M N 1.711 121.164 119.600 -0.245 0.000 2.267 579 M HA 0.284 4.764 4.480 0.000 0.000 0.289 579 M C -0.852 175.427 176.300 -0.036 0.000 1.043 579 M CA -0.870 54.356 55.300 -0.124 0.000 0.928 579 M CB 2.579 35.097 32.600 -0.138 0.000 1.613 579 M HN -0.061 nan 8.290 nan 0.000 0.450 580 V N 3.273 123.252 119.914 0.108 0.000 2.333 580 V HA 0.214 4.334 4.120 0.000 0.000 0.274 580 V C 0.516 176.672 176.094 0.103 0.000 1.028 580 V CA -0.140 62.290 62.300 0.218 0.000 0.851 580 V CB 0.914 32.862 31.823 0.207 0.000 1.000 580 V HN 0.913 nan 8.190 nan 0.000 0.456 581 E N 3.786 124.049 120.200 0.105 0.000 2.276 581 E HA 0.177 4.527 4.350 0.000 0.000 0.193 581 E C 0.357 176.996 176.600 0.066 0.000 0.983 581 E CA 0.424 56.860 56.400 0.060 0.000 0.861 581 E CB 0.538 30.264 29.700 0.042 0.000 0.817 581 E HN 0.606 nan 8.360 nan 0.000 0.485 582 R N -0.065 120.489 120.500 0.091 0.000 2.752 582 R HA 0.326 4.666 4.340 0.000 0.000 0.271 582 R C -1.320 175.035 176.300 0.091 0.000 1.026 582 R CA -0.698 55.448 56.100 0.077 0.000 0.901 582 R CB 1.680 32.013 30.300 0.055 0.000 1.243 582 R HN -0.074 nan 8.270 nan 0.000 0.463 583 Q N -0.005 119.845 119.800 0.084 0.000 2.353 583 Q HA 0.265 4.605 4.340 0.000 0.000 0.275 583 Q C -1.217 174.818 176.000 0.058 0.000 1.029 583 Q CA -0.882 54.973 55.803 0.087 0.000 0.848 583 Q CB 2.069 30.920 28.738 0.188 0.000 1.390 583 Q HN 0.649 nan 8.270 nan 0.000 0.401 584 D N 0.933 121.348 120.400 0.024 0.000 2.358 584 D HA 0.118 4.758 4.640 0.000 0.000 0.224 584 D C -0.715 175.610 176.300 0.041 0.000 1.123 584 D CA -0.075 53.936 54.000 0.018 0.000 0.833 584 D CB 0.520 41.312 40.800 -0.014 0.000 0.946 584 D HN 0.467 nan 8.370 nan 0.000 0.505 585 T N -0.084 114.522 114.554 0.086 0.000 3.172 585 T HA 0.212 4.562 4.350 0.000 0.000 0.320 585 T C -0.462 174.329 174.700 0.152 0.000 1.085 585 T CA -0.655 61.518 62.100 0.122 0.000 1.052 585 T CB 2.244 71.222 68.868 0.182 0.000 1.107 585 T HN -0.233 nan 8.240 nan 0.000 0.458 586 D N 0.960 121.335 120.400 -0.043 0.000 2.470 586 D HA 0.198 4.838 4.640 0.000 0.000 0.238 586 D C 0.674 176.492 176.300 -0.803 0.000 1.054 586 D CA 0.434 54.283 54.000 -0.252 0.000 0.896 586 D CB 0.733 41.459 40.800 -0.124 0.000 1.118 586 D HN 0.400 nan 8.370 nan 0.000 0.497 587 S N -0.537 114.874 115.700 -0.481 0.000 2.689 587 S HA 0.689 5.159 4.470 0.000 0.000 0.306 587 S C -0.448 174.059 174.600 -0.154 0.000 1.104 587 S CA -0.718 57.234 58.200 -0.412 0.000 0.973 587 S CB 2.848 66.073 63.200 0.042 0.000 1.121 587 S HN 0.334 nan 8.310 nan 0.000 0.523 588 C N 1.184 120.480 119.300 -0.007 0.000 3.197 588 C HA 0.391 4.852 4.460 0.000 0.000 0.343 588 C C -1.949 173.156 174.990 0.192 0.000 1.291 588 C CA -0.798 58.312 59.018 0.153 0.000 1.191 588 C CB -0.610 27.310 27.740 0.299 0.000 1.444 588 C HN 0.900 nan 8.230 nan 0.000 0.468 589 L N 3.300 124.647 121.223 0.206 0.000 2.439 589 L HA 0.345 4.685 4.340 0.000 0.000 0.261 589 L C 1.743 178.727 176.870 0.189 0.000 1.153 589 L CA -0.216 54.729 54.840 0.176 0.000 0.808 589 L CB 1.204 43.377 42.059 0.189 0.000 1.126 589 L HN 0.799 nan 8.230 nan 0.000 0.460 590 V N -1.659 118.241 119.914 -0.023 0.000 2.944 590 V HA -0.300 3.821 4.120 0.000 0.000 0.265 590 V C 1.547 177.528 176.094 -0.188 0.000 1.125 590 V CA 1.471 63.684 62.300 -0.146 0.000 1.145 590 V CB -1.590 30.030 31.823 -0.339 0.000 0.725 590 V HN 0.693 nan 8.190 nan 0.000 0.510 591 Y N 2.098 122.464 120.300 0.110 0.000 2.519 591 Y HA 0.461 5.011 4.550 0.000 0.000 0.287 591 Y C 2.138 178.089 175.900 0.086 0.000 1.128 591 Y CA 0.174 58.314 58.100 0.065 0.000 1.282 591 Y CB -0.887 37.602 38.460 0.047 0.000 1.027 591 Y HN 0.498 nan 8.280 nan 0.000 0.551 592 G N 0.090 109.043 108.800 0.254 0.000 2.582 592 G HA2 -0.099 3.861 3.960 0.000 0.000 0.288 592 G HA3 -0.099 3.861 3.960 0.000 0.000 0.288 592 G C 1.303 176.276 174.900 0.122 0.000 1.247 592 G CA 0.855 46.065 45.100 0.184 0.000 0.972 592 G HN 1.222 nan 8.290 nan 0.000 0.557 593 G N -1.925 106.905 108.800 0.049 0.000 2.396 593 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 593 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 593 G C 0.732 175.641 174.900 0.016 0.000 1.069 593 G CA 1.789 46.908 45.100 0.031 0.000 0.633 593 G HN 1.327 nan 8.290 nan 0.000 0.517 594 Q N 0.328 120.145 119.800 0.028 0.000 2.651 594 Q HA 0.431 4.771 4.340 0.000 0.000 0.224 594 Q C 0.432 176.428 176.000 -0.006 0.000 1.094 594 Q CA 0.349 56.167 55.803 0.025 0.000 1.018 594 Q CB 0.327 29.097 28.738 0.053 0.000 1.292 594 Q HN 0.565 nan 8.270 nan 0.000 0.588 595 Q N 1.040 120.844 119.800 0.007 0.000 2.316 595 Q HA 0.490 4.830 4.340 0.000 0.000 0.264 595 Q C -1.568 174.415 176.000 -0.028 0.000 0.987 595 Q CA -0.357 55.443 55.803 -0.004 0.000 0.852 595 Q CB 1.369 30.137 28.738 0.050 0.000 1.287 595 Q HN 0.611 nan 8.270 nan 0.000 0.448 596 M N 5.228 124.775 119.600 -0.087 0.000 2.311 596 M HA 0.489 4.969 4.480 0.000 0.000 0.325 596 M C -1.680 174.492 176.300 -0.213 0.000 1.061 596 M CA -0.650 54.577 55.300 -0.121 0.000 0.957 596 M CB 1.260 33.757 32.600 -0.171 0.000 1.646 596 M HN 0.681 nan 8.290 nan 0.000 0.434 597 I N 5.497 125.921 120.570 -0.244 0.000 2.339 597 I HA 0.286 4.456 4.170 0.000 0.000 0.290 597 I C -1.318 174.635 176.117 -0.275 0.000 0.994 597 I CA -0.855 60.189 61.300 -0.427 0.000 1.191 597 I CB 1.488 39.193 38.000 -0.492 0.000 1.343 597 I HN 0.539 nan 8.210 nan 0.000 0.458 598 L N 6.576 127.612 121.223 -0.310 0.000 2.294 598 L HA 0.388 4.728 4.340 0.000 0.000 0.283 598 L C 0.153 176.973 176.870 -0.082 0.000 1.015 598 L CA -0.118 54.624 54.840 -0.164 0.000 0.831 598 L CB 1.345 43.280 42.059 -0.207 0.000 1.217 598 L HN 0.466 nan 8.230 nan 0.000 0.420 599 T N 2.406 116.995 114.554 0.058 0.000 2.806 599 T HA 0.805 5.155 4.350 0.000 0.000 0.290 599 T C 0.487 175.374 174.700 0.311 0.000 0.966 599 T CA -0.021 62.175 62.100 0.160 0.000 1.060 599 T CB 1.469 70.387 68.868 0.082 0.000 0.927 599 T HN 0.848 nan 8.240 nan 0.000 0.485 600 G N 2.149 111.205 108.800 0.427 0.000 2.512 600 G HA2 0.515 4.475 3.960 0.000 0.000 0.186 600 G HA3 0.515 4.475 3.960 0.000 0.000 0.186 600 G C -1.944 172.828 174.900 -0.214 0.000 1.189 600 G CA -0.628 44.557 45.100 0.143 0.000 0.994 600 G HN 0.576 nan 8.290 nan 0.000 0.506 601 Q N -0.702 118.686 119.800 -0.686 0.000 2.553 601 Q HA 0.476 4.816 4.340 0.000 0.000 0.293 601 Q C -0.492 175.028 176.000 -0.800 0.000 1.038 601 Q CA -0.761 54.709 55.803 -0.554 0.000 0.777 601 Q CB 2.263 30.836 28.738 -0.275 0.000 1.487 601 Q HN 0.745 nan 8.270 nan 0.000 0.426 602 N N -0.275 118.185 118.700 -0.400 0.000 2.714 602 N HA -0.195 4.545 4.740 0.000 0.000 0.250 602 N C -1.154 174.238 175.510 -0.196 0.000 1.117 602 N CA 0.079 52.978 53.050 -0.252 0.000 0.719 602 N CB -0.905 37.455 38.487 -0.211 0.000 1.081 602 N HN 0.224 nan 8.380 nan 0.000 0.557 603 F N 1.266 121.229 119.950 0.022 0.000 2.412 603 F HA 0.388 4.915 4.527 0.000 0.000 0.348 603 F C 1.498 177.320 175.800 0.036 0.000 1.102 603 F CA -0.463 57.552 58.000 0.026 0.000 1.196 603 F CB 1.090 40.112 39.000 0.037 0.000 1.144 603 F HN -0.041 nan 8.300 nan 0.000 0.541 604 T N -2.228 112.470 114.554 0.240 0.000 2.864 604 T HA 0.347 4.698 4.350 0.000 0.000 0.289 604 T C 0.750 175.527 174.700 0.129 0.000 1.082 604 T CA -0.621 61.574 62.100 0.158 0.000 1.009 604 T CB 1.390 70.346 68.868 0.146 0.000 1.234 604 T HN 0.297 nan 8.240 nan 0.000 0.526 605 S N 0.177 115.937 115.700 0.100 0.000 2.399 605 S HA -0.066 4.404 4.470 0.000 0.000 0.231 605 S C 1.763 176.404 174.600 0.068 0.000 1.022 605 S CA 0.779 59.023 58.200 0.073 0.000 0.983 605 S CB -0.359 62.874 63.200 0.056 0.000 0.803 605 S HN 0.706 nan 8.310 nan 0.000 0.480 606 E N 1.663 121.917 120.200 0.090 0.000 2.274 606 E HA 0.073 4.423 4.350 0.000 0.000 0.194 606 E C 0.514 177.153 176.600 0.066 0.000 0.996 606 E CA 0.059 56.513 56.400 0.090 0.000 0.840 606 E CB -0.143 29.648 29.700 0.152 0.000 0.772 606 E HN 0.331 nan 8.360 nan 0.000 0.491 607 S N 1.263 117.004 115.700 0.069 0.000 2.554 607 S HA -0.028 4.442 4.470 0.000 0.000 0.290 607 S C 0.393 175.011 174.600 0.029 0.000 1.309 607 S CA 0.747 58.982 58.200 0.058 0.000 1.047 607 S CB 0.597 63.861 63.200 0.108 0.000 0.828 607 S HN 0.068 nan 8.310 nan 0.000 0.509 608 K N 0.667 121.079 120.400 0.021 0.000 2.444 608 K HA 0.748 5.068 4.320 0.000 0.000 0.252 608 K C -1.517 175.058 176.600 -0.041 0.000 0.993 608 K CA -0.883 55.398 56.287 -0.011 0.000 0.847 608 K CB 1.975 34.471 32.500 -0.006 0.000 1.340 608 K HN 0.314 nan 8.250 nan 0.000 0.446 609 V N 1.539 121.402 119.914 -0.086 0.000 2.686 609 V HA 0.423 4.543 4.120 0.000 0.000 0.306 609 V C -1.048 174.934 176.094 -0.187 0.000 1.065 609 V CA -0.870 61.353 62.300 -0.128 0.000 0.894 609 V CB 1.958 33.744 31.823 -0.062 0.000 1.004 609 V HN 0.467 nan 8.190 nan 0.000 0.424 610 V N 4.402 124.059 119.914 -0.429 0.000 2.656 610 V HA 0.573 4.693 4.120 0.000 0.000 0.307 610 V C -1.056 174.855 176.094 -0.305 0.000 1.051 610 V CA -0.629 61.441 62.300 -0.383 0.000 0.893 610 V CB 2.115 33.601 31.823 -0.562 0.000 0.999 610 V HN 0.654 nan 8.190 nan 0.000 0.426 611 F N 2.681 122.428 119.950 -0.339 0.000 2.420 611 F HA 0.720 5.248 4.527 0.000 0.000 0.342 611 F C 0.682 176.235 175.800 -0.411 0.000 1.113 611 F CA -0.261 57.586 58.000 -0.254 0.000 1.059 611 F CB 2.073 40.915 39.000 -0.263 0.000 1.128 611 F HN 0.621 nan 8.300 nan 0.000 0.475 612 T N 0.122 114.690 114.554 0.024 0.000 2.896 612 T HA 0.669 5.019 4.350 0.000 0.000 0.297 612 T C -1.185 173.769 174.700 0.423 0.000 1.108 612 T CA -0.891 61.284 62.100 0.125 0.000 1.004 612 T CB 2.429 71.377 68.868 0.132 0.000 1.159 612 T HN 0.628 nan 8.240 nan 0.000 0.499 613 E N 0.500 120.973 120.200 0.455 0.000 2.331 613 E HA 0.554 4.904 4.350 0.000 0.000 0.275 613 E C -1.615 175.150 176.600 0.276 0.000 0.895 613 E CA -0.888 55.774 56.400 0.436 0.000 0.753 613 E CB 1.687 31.736 29.700 0.583 0.000 1.216 613 E HN 0.873 nan 8.360 nan 0.000 0.434 614 K N 0.495 121.016 120.400 0.201 0.000 2.556 614 K HA 0.417 4.738 4.320 0.000 0.000 0.274 614 K C -0.484 176.181 176.600 0.108 0.000 0.966 614 K CA -0.899 55.473 56.287 0.141 0.000 0.865 614 K CB 1.438 34.005 32.500 0.111 0.000 1.444 614 K HN 0.500 nan 8.250 nan 0.000 0.433 615 T N -1.869 112.736 114.554 0.085 0.000 2.734 615 T HA -0.063 4.287 4.350 0.000 0.000 0.314 615 T C 1.351 176.083 174.700 0.054 0.000 1.057 615 T CA 0.481 62.619 62.100 0.064 0.000 1.047 615 T CB 0.874 69.773 68.868 0.051 0.000 0.991 615 T HN 0.788 nan 8.240 nan 0.000 0.540 616 T N -0.884 113.695 114.554 0.042 0.000 3.051 616 T HA -0.092 4.258 4.350 0.000 0.000 0.269 616 T C 1.020 175.737 174.700 0.029 0.000 1.127 616 T CA 1.211 63.332 62.100 0.034 0.000 1.107 616 T CB -0.747 68.137 68.868 0.026 0.000 0.898 616 T HN 0.820 nan 8.240 nan 0.000 0.517 617 D N -0.500 119.918 120.400 0.029 0.000 2.463 617 D HA 0.281 4.921 4.640 0.000 0.000 0.224 617 D C 1.453 177.768 176.300 0.026 0.000 1.174 617 D CA 0.331 54.345 54.000 0.024 0.000 0.829 617 D CB -0.505 40.307 40.800 0.020 0.000 0.993 617 D HN 0.483 nan 8.370 nan 0.000 0.497 618 G N 0.445 109.265 108.800 0.033 0.000 2.199 618 G HA2 -0.321 3.640 3.960 0.000 0.000 0.254 618 G HA3 -0.321 3.640 3.960 0.000 0.000 0.254 618 G C 0.112 175.037 174.900 0.041 0.000 0.982 618 G CA 0.080 45.200 45.100 0.034 0.000 0.632 618 G HN 0.491 nan 8.290 nan 0.000 0.529 619 Q N 0.480 120.307 119.800 0.045 0.000 2.300 619 Q HA 0.378 4.718 4.340 0.000 0.000 0.280 619 Q C 0.337 176.379 176.000 0.069 0.000 1.033 619 Q CA 0.261 56.094 55.803 0.049 0.000 0.903 619 Q CB 0.650 29.416 28.738 0.047 0.000 1.195 619 Q HN 0.542 nan 8.270 nan 0.000 0.386 620 Q N 3.089 122.932 119.800 0.072 0.000 2.279 620 Q HA 0.202 4.542 4.340 0.000 0.000 0.256 620 Q C 0.261 176.329 176.000 0.114 0.000 0.937 620 Q CA -0.135 55.727 55.803 0.098 0.000 0.933 620 Q CB 0.602 29.389 28.738 0.082 0.000 1.189 620 Q HN 0.825 nan 8.270 nan 0.000 0.417 621 I N 0.787 121.455 120.570 0.163 0.000 4.082 621 I HA 0.476 4.646 4.170 0.000 0.000 0.337 621 I C -0.681 175.604 176.117 0.280 0.000 1.352 621 I CA -0.402 60.999 61.300 0.170 0.000 1.097 621 I CB 0.367 38.451 38.000 0.140 0.000 1.048 621 I HN 0.517 nan 8.210 nan 0.000 0.393 622 W N 2.279 123.613 121.300 0.057 0.000 3.953 622 W HA 0.491 5.151 4.660 0.000 0.000 0.286 622 W C -2.081 174.495 176.519 0.095 0.000 1.256 622 W CA -0.729 56.649 57.345 0.055 0.000 1.244 622 W CB 0.943 30.446 29.460 0.072 0.000 1.262 622 W HN 0.126 nan 8.180 nan 0.000 0.522 623 E N 6.114 126.039 120.200 -0.459 0.000 2.287 623 E HA 0.560 4.910 4.350 0.000 0.000 0.274 623 E C -2.003 174.226 176.600 -0.618 0.000 0.896 623 E CA -0.762 55.343 56.400 -0.491 0.000 0.788 623 E CB 1.451 31.051 29.700 -0.166 0.000 1.244 623 E HN 0.442 nan 8.360 nan 0.000 0.408 624 M N 3.705 122.881 119.600 -0.707 0.000 2.271 624 M HA 0.307 4.787 4.480 0.000 0.000 0.285 624 M C -1.551 174.605 176.300 -0.240 0.000 1.059 624 M CA -0.384 54.650 55.300 -0.442 0.000 0.940 624 M CB 2.072 34.386 32.600 -0.477 0.000 1.636 624 M HN 0.482 nan 8.290 nan 0.000 0.460 625 E N 2.974 123.083 120.200 -0.153 0.000 2.289 625 E HA 0.647 4.997 4.350 0.000 0.000 0.278 625 E C -1.026 175.522 176.600 -0.088 0.000 1.032 625 E CA -0.328 56.010 56.400 -0.104 0.000 0.854 625 E CB 0.959 30.610 29.700 -0.082 0.000 1.046 625 E HN 0.807 nan 8.360 nan 0.000 0.409 626 A N 3.730 126.517 122.820 -0.056 0.000 2.316 626 A HA 0.324 4.644 4.320 0.000 0.000 0.284 626 A C -0.117 177.421 177.584 -0.077 0.000 1.115 626 A CA -0.528 51.448 52.037 -0.102 0.000 0.812 626 A CB 1.089 20.033 19.000 -0.094 0.000 1.064 626 A HN 0.665 nan 8.150 nan 0.000 0.489 627 T N 1.921 116.427 114.554 -0.079 0.000 2.794 627 T HA 0.402 4.752 4.350 0.000 0.000 0.296 627 T C 0.087 174.761 174.700 -0.045 0.000 0.949 627 T CA -0.104 61.964 62.100 -0.053 0.000 1.101 627 T CB 0.504 69.346 68.868 -0.044 0.000 0.905 627 T HN 0.392 nan 8.240 nan 0.000 0.516 628 V N 2.400 122.294 119.914 -0.032 0.000 2.509 628 V HA 0.379 4.499 4.120 0.000 0.000 0.284 628 V C 0.925 177.019 176.094 -0.000 0.000 1.047 628 V CA -0.615 61.675 62.300 -0.017 0.000 0.952 628 V CB 1.120 32.932 31.823 -0.019 0.000 0.988 628 V HN 1.051 nan 8.190 nan 0.000 0.469 629 D N 3.589 124.004 120.400 0.026 0.000 2.551 629 D HA 0.413 5.053 4.640 0.000 0.000 0.223 629 D C 1.318 177.609 176.300 -0.014 0.000 1.144 629 D CA 0.370 54.370 54.000 0.000 0.000 1.025 629 D CB 0.265 41.062 40.800 -0.005 0.000 1.085 629 D HN 0.870 nan 8.370 nan 0.000 0.506 630 K N -0.166 120.228 120.400 -0.010 0.000 2.066 630 K HA -0.308 4.012 4.320 0.000 0.000 0.221 630 K C 2.194 178.781 176.600 -0.022 0.000 1.056 630 K CA 3.051 59.335 56.287 -0.006 0.000 0.950 630 K CB -1.944 30.552 32.500 -0.006 0.000 0.726 630 K HN 0.913 nan 8.250 nan 0.000 0.456 631 D N -0.246 120.126 120.400 -0.047 0.000 2.156 631 D HA -0.145 4.496 4.640 0.000 0.000 0.190 631 D C 2.357 178.594 176.300 -0.105 0.000 0.998 631 D CA 3.635 57.594 54.000 -0.069 0.000 0.842 631 D CB -1.032 39.719 40.800 -0.082 0.000 0.974 631 D HN 0.874 nan 8.370 nan 0.000 0.447 632 K N -0.399 119.879 120.400 -0.204 0.000 2.569 632 K HA 0.590 4.910 4.320 0.000 0.000 0.193 632 K C 1.347 177.821 176.600 -0.210 0.000 1.026 632 K CA 1.143 57.221 56.287 -0.348 0.000 1.093 632 K CB -1.325 30.706 32.500 -0.782 0.000 0.849 632 K HN 1.003 nan 8.250 nan 0.000 0.509 633 S N 1.213 116.898 115.700 -0.025 0.000 2.443 633 S HA 0.500 4.970 4.470 0.000 0.000 0.284 633 S C 0.691 175.364 174.600 0.122 0.000 1.206 633 S CA 0.174 58.442 58.200 0.114 0.000 1.074 633 S CB -0.389 62.860 63.200 0.082 0.000 0.963 633 S HN 0.922 nan 8.310 nan 0.000 0.501 634 Q N 3.600 123.514 119.800 0.190 0.000 2.189 634 Q HA 0.662 5.002 4.340 0.000 0.000 0.193 634 Q C -1.876 174.241 176.000 0.194 0.000 1.034 634 Q CA -0.766 55.139 55.803 0.169 0.000 1.062 634 Q CB -0.814 28.039 28.738 0.192 0.000 1.118 634 Q HN 0.595 nan 8.270 nan 0.000 0.569 635 P HA 0.013 nan 4.420 nan 0.000 0.251 635 P C -0.390 177.053 177.300 0.239 0.000 1.223 635 P CA 0.939 64.148 63.100 0.182 0.000 0.796 635 P CB 0.475 32.238 31.700 0.105 0.000 1.068 636 N N -0.686 118.192 118.700 0.296 0.000 2.390 636 N HA 0.198 4.938 4.740 0.000 0.000 0.259 636 N C -0.446 175.330 175.510 0.442 0.000 1.395 636 N CA -0.135 53.129 53.050 0.358 0.000 0.852 636 N CB 0.179 38.748 38.487 0.137 0.000 1.371 636 N HN 0.070 nan 8.380 nan 0.000 0.491 637 M N 1.410 121.235 119.600 0.377 0.000 2.298 637 M HA 0.337 4.817 4.480 0.000 0.000 0.255 637 M C -2.018 174.266 176.300 -0.026 0.000 1.021 637 M CA -0.243 55.114 55.300 0.096 0.000 0.968 637 M CB 2.534 35.209 32.600 0.125 0.000 2.037 637 M HN -0.049 nan 8.290 nan 0.000 0.478 638 L N 3.151 124.173 121.223 -0.336 0.000 2.346 638 L HA 0.668 5.008 4.340 0.000 0.000 0.276 638 L C -1.346 175.347 176.870 -0.295 0.000 1.006 638 L CA -0.658 54.036 54.840 -0.242 0.000 0.817 638 L CB 1.977 43.740 42.059 -0.492 0.000 1.272 638 L HN 0.513 nan 8.230 nan 0.000 0.421 639 F N 2.428 122.297 119.950 -0.134 0.000 2.388 639 F HA 0.483 5.010 4.527 0.000 0.000 0.358 639 F C 0.037 175.768 175.800 -0.116 0.000 1.122 639 F CA -0.790 57.148 58.000 -0.103 0.000 1.056 639 F CB 1.541 40.501 39.000 -0.067 0.000 1.155 639 F HN -0.043 nan 8.300 nan 0.000 0.461 640 V N 2.041 121.923 119.914 -0.053 0.000 2.555 640 V HA 0.362 4.482 4.120 0.000 0.000 0.302 640 V C -0.187 175.848 176.094 -0.099 0.000 1.038 640 V CA -1.190 61.056 62.300 -0.091 0.000 0.887 640 V CB 1.805 33.523 31.823 -0.176 0.000 0.991 640 V HN 0.703 nan 8.190 nan 0.000 0.434 641 E N 4.295 124.439 120.200 -0.094 0.000 2.044 641 E HA 0.352 4.702 4.350 0.000 0.000 0.282 641 E C -0.458 176.016 176.600 -0.209 0.000 1.031 641 E CA -0.555 55.781 56.400 -0.107 0.000 0.824 641 E CB 0.686 30.344 29.700 -0.069 0.000 1.076 641 E HN 0.666 nan 8.360 nan 0.000 0.395 642 I N 7.769 128.176 120.570 -0.272 0.000 2.741 642 I HA -0.012 4.158 4.170 0.000 0.000 0.288 642 I C -1.637 174.261 176.117 -0.365 0.000 1.192 642 I CA -1.096 59.901 61.300 -0.505 0.000 1.426 642 I CB 0.194 37.931 38.000 -0.440 0.000 1.367 642 I HN 0.460 nan 8.210 nan 0.000 0.563 643 P HA 0.118 nan 4.420 nan 0.000 0.276 643 P C -1.080 176.249 177.300 0.049 0.000 1.252 643 P CA -0.637 62.355 63.100 -0.180 0.000 0.802 643 P CB 0.594 32.166 31.700 -0.213 0.000 1.035 644 E N 0.750 121.006 120.200 0.093 0.000 2.354 644 E HA 0.084 4.434 4.350 0.000 0.000 0.269 644 E C -0.726 175.915 176.600 0.067 0.000 1.036 644 E CA -0.607 55.853 56.400 0.100 0.000 0.876 644 E CB 0.216 29.958 29.700 0.071 0.000 1.009 644 E HN 0.329 nan 8.360 nan 0.000 0.416 645 Y N 2.751 122.806 120.300 -0.409 0.000 2.357 645 Y HA 0.033 4.583 4.550 0.000 0.000 0.340 645 Y C 1.580 177.144 175.900 -0.560 0.000 1.260 645 Y CA -0.693 56.894 58.100 -0.854 0.000 1.425 645 Y CB 0.982 38.660 38.460 -1.303 0.000 1.326 645 Y HN 0.651 nan 8.280 nan 0.000 0.580 646 R N 1.379 120.923 120.500 -1.594 0.000 2.120 646 R HA -0.135 4.205 4.340 0.000 0.000 0.234 646 R C -0.179 175.660 176.300 -0.768 0.000 1.123 646 R CA 1.530 57.022 56.100 -1.014 0.000 0.975 646 R CB -0.394 29.264 30.300 -1.070 0.000 0.866 646 R HN 0.481 nan 8.270 nan 0.000 0.446 647 N N 0.735 118.866 118.700 -0.949 0.000 2.524 647 N HA 0.139 4.879 4.740 0.000 0.000 0.261 647 N C -0.930 174.393 175.510 -0.311 0.000 0.998 647 N CA -0.614 52.170 53.050 -0.444 0.000 0.915 647 N CB 1.777 40.099 38.487 -0.274 0.000 1.187 647 N HN -0.091 nan 8.380 nan 0.000 0.507 648 K N 1.296 121.436 120.400 -0.434 0.000 2.546 648 K HA 0.169 4.489 4.320 0.000 0.000 0.198 648 K C 0.002 176.303 176.600 -0.498 0.000 1.028 648 K CA 0.303 56.303 56.287 -0.479 0.000 1.150 648 K CB 0.047 32.284 32.500 -0.437 0.000 0.876 648 K HN 0.562 nan 8.250 nan 0.000 0.508 649 H N -0.433 118.603 119.070 -0.057 0.000 2.581 649 H HA 0.168 4.724 4.556 0.000 0.000 0.275 649 H C 0.166 175.482 175.328 -0.020 0.000 1.126 649 H CA -0.589 55.443 56.048 -0.027 0.000 1.097 649 H CB -0.263 29.489 29.762 -0.016 0.000 1.626 649 H HN 0.178 nan 8.280 nan 0.000 0.565 650 I N -0.710 119.886 120.570 0.043 0.000 2.710 650 I HA 0.078 4.249 4.170 0.000 0.000 0.286 650 I C 0.698 176.833 176.117 0.031 0.000 1.181 650 I CA 0.258 61.578 61.300 0.032 0.000 1.430 650 I CB 0.924 38.924 38.000 -0.000 0.000 1.367 650 I HN -0.092 nan 8.210 nan 0.000 0.577 651 R N 3.601 124.120 120.500 0.032 0.000 2.432 651 R HA 0.209 4.549 4.340 0.000 0.000 0.260 651 R C -0.357 175.958 176.300 0.026 0.000 0.935 651 R CA 0.178 56.297 56.100 0.032 0.000 1.080 651 R CB 0.403 30.721 30.300 0.030 0.000 1.155 651 R HN 0.925 nan 8.270 nan 0.000 0.531 652 T N -2.039 112.523 114.554 0.013 0.000 2.883 652 T HA 0.401 4.751 4.350 0.000 0.000 0.301 652 T C -3.033 171.649 174.700 -0.031 0.000 1.158 652 T CA -2.367 59.736 62.100 0.005 0.000 1.007 652 T CB 2.548 71.415 68.868 -0.001 0.000 1.186 652 T HN -0.294 nan 8.240 nan 0.000 0.499 653 P HA 0.365 nan 4.420 nan 0.000 0.267 653 P C -0.990 176.213 177.300 -0.162 0.000 1.205 653 P CA -0.402 62.594 63.100 -0.172 0.000 0.765 653 P CB 0.470 32.062 31.700 -0.181 0.000 0.828 654 V N 5.149 124.933 119.914 -0.218 0.000 2.350 654 V HA 0.200 4.320 4.120 0.000 0.000 0.285 654 V C 0.346 176.362 176.094 -0.131 0.000 1.014 654 V CA -0.655 61.526 62.300 -0.199 0.000 0.831 654 V CB 1.156 32.743 31.823 -0.393 0.000 1.000 654 V HN 0.437 nan 8.190 nan 0.000 0.433 655 K N 3.928 124.295 120.400 -0.056 0.000 2.322 655 K HA 0.583 4.903 4.320 0.000 0.000 0.283 655 K C -0.144 176.540 176.600 0.140 0.000 1.042 655 K CA -0.119 56.179 56.287 0.020 0.000 0.958 655 K CB 1.518 34.017 32.500 -0.000 0.000 0.984 655 K HN 0.609 nan 8.250 nan 0.000 0.473 656 V N -0.513 119.560 119.914 0.266 0.000 3.076 656 V HA 0.546 4.666 4.120 0.000 0.000 0.311 656 V C -1.064 175.251 176.094 0.369 0.000 1.346 656 V CA -1.051 61.490 62.300 0.402 0.000 1.056 656 V CB 2.022 34.254 31.823 0.682 0.000 1.093 656 V HN 0.833 nan 8.190 nan 0.000 0.468 657 N N -0.582 118.309 118.700 0.318 0.000 2.697 657 N HA 0.928 5.668 4.740 0.000 0.000 0.272 657 N C -1.534 173.916 175.510 -0.099 0.000 1.381 657 N CA -0.272 52.823 53.050 0.075 0.000 0.797 657 N CB 2.464 40.968 38.487 0.027 0.000 1.523 657 N HN 1.006 nan 8.380 nan 0.000 0.518 658 F N -1.226 118.500 119.950 -0.373 0.000 2.703 658 F HA 0.666 5.193 4.527 0.000 0.000 0.308 658 F C -2.043 173.568 175.800 -0.314 0.000 1.126 658 F CA -1.195 56.390 58.000 -0.691 0.000 0.959 658 F CB 0.690 38.685 39.000 -1.675 0.000 1.297 658 F HN 0.526 nan 8.300 nan 0.000 0.441 659 Y N 0.095 120.311 120.300 -0.140 0.000 2.625 659 Y HA 0.835 5.385 4.550 0.000 0.000 0.338 659 Y C -2.059 173.869 175.900 0.047 0.000 1.123 659 Y CA -2.000 56.022 58.100 -0.131 0.000 1.046 659 Y CB 1.086 39.452 38.460 -0.156 0.000 1.299 659 Y HN 0.593 nan 8.280 nan 0.000 0.464 660 V N 3.796 123.857 119.914 0.245 0.000 2.472 660 V HA 0.488 4.608 4.120 0.000 0.000 0.290 660 V C -0.371 175.893 176.094 0.283 0.000 1.037 660 V CA -0.709 61.712 62.300 0.203 0.000 0.908 660 V CB 1.468 33.459 31.823 0.279 0.000 0.985 660 V HN 0.818 nan 8.190 nan 0.000 0.454 661 I N 3.972 124.658 120.570 0.193 0.000 2.533 661 I HA 0.489 4.659 4.170 0.000 0.000 0.290 661 I C -0.633 175.506 176.117 0.037 0.000 1.056 661 I CA -0.418 60.981 61.300 0.165 0.000 1.057 661 I CB 1.725 39.879 38.000 0.256 0.000 1.240 661 I HN 0.682 nan 8.210 nan 0.000 0.423 662 N N 5.579 124.240 118.700 -0.066 0.000 2.476 662 N HA 0.623 5.363 4.740 0.000 0.000 0.257 662 N C -0.033 175.270 175.510 -0.346 0.000 0.970 662 N CA 0.121 52.990 53.050 -0.302 0.000 0.938 662 N CB 1.613 39.828 38.487 -0.453 0.000 1.144 662 N HN 0.963 nan 8.380 nan 0.000 0.500 663 G N 1.673 110.371 108.800 -0.169 0.000 2.527 663 G HA2 -0.270 3.690 3.960 0.000 0.000 0.227 663 G HA3 -0.270 3.690 3.960 0.000 0.000 0.227 663 G C 0.277 175.213 174.900 0.060 0.000 1.291 663 G CA -0.415 44.742 45.100 0.095 0.000 0.904 663 G HN 0.468 nan 8.290 nan 0.000 0.577 664 K N 1.057 121.499 120.400 0.070 0.000 2.352 664 K HA 0.119 4.439 4.320 0.000 0.000 0.194 664 K C 2.190 178.806 176.600 0.027 0.000 1.038 664 K CA 1.270 57.585 56.287 0.047 0.000 1.023 664 K CB 0.067 32.593 32.500 0.043 0.000 0.840 664 K HN 0.717 nan 8.250 nan 0.000 0.519 665 R N -1.000 119.511 120.500 0.018 0.000 2.556 665 R HA 0.237 4.577 4.340 0.000 0.000 0.276 665 R C 0.041 176.324 176.300 -0.029 0.000 0.931 665 R CA -0.333 55.761 56.100 -0.009 0.000 1.061 665 R CB 0.193 30.489 30.300 -0.007 0.000 1.432 665 R HN -0.209 nan 8.270 nan 0.000 0.547 666 K N 3.283 123.668 120.400 -0.025 0.000 2.142 666 K HA 0.138 4.459 4.320 0.000 0.000 0.250 666 K C -0.408 176.167 176.600 -0.042 0.000 1.148 666 K CA -0.237 56.025 56.287 -0.042 0.000 1.040 666 K CB 0.725 33.196 32.500 -0.048 0.000 1.569 666 K HN 0.268 nan 8.250 nan 0.000 0.361 667 R N -0.405 120.060 120.500 -0.059 0.000 2.674 667 R HA 0.369 4.709 4.340 0.000 0.000 0.266 667 R C 0.140 176.412 176.300 -0.047 0.000 1.016 667 R CA -0.698 55.380 56.100 -0.038 0.000 1.062 667 R CB 0.940 31.108 30.300 -0.220 0.000 1.142 667 R HN 0.267 nan 8.270 nan 0.000 0.517 668 S N 0.387 116.103 115.700 0.028 0.000 2.652 668 S HA 0.056 4.527 4.470 0.000 0.000 0.267 668 S C 0.018 174.579 174.600 -0.065 0.000 1.201 668 S CA -0.733 57.469 58.200 0.004 0.000 0.996 668 S CB 0.659 63.906 63.200 0.080 0.000 1.054 668 S HN 0.701 nan 8.310 nan 0.000 0.561 669 Q N 2.171 121.927 119.800 -0.074 0.000 2.313 669 Q HA 0.317 4.658 4.340 0.000 0.000 0.266 669 Q C -2.289 173.606 176.000 -0.175 0.000 0.989 669 Q CA -1.763 53.969 55.803 -0.118 0.000 0.890 669 Q CB 0.438 29.115 28.738 -0.102 0.000 1.200 669 Q HN 0.474 nan 8.270 nan 0.000 0.396 670 P HA -0.073 nan 4.420 nan 0.000 0.265 670 P C -1.032 175.965 177.300 -0.506 0.000 1.193 670 P CA 0.211 63.140 63.100 -0.285 0.000 0.765 670 P CB 0.791 32.363 31.700 -0.212 0.000 0.823 671 Q N 1.600 120.953 119.800 -0.744 0.000 2.301 671 Q HA 0.356 4.696 4.340 0.000 0.000 0.267 671 Q C 0.058 175.649 176.000 -0.682 0.000 1.035 671 Q CA -0.585 54.682 55.803 -0.893 0.000 0.856 671 Q CB 1.246 29.137 28.738 -1.412 0.000 1.337 671 Q HN 0.572 nan 8.270 nan 0.000 0.450 672 H N 1.170 120.157 119.070 -0.138 0.000 2.517 672 H HA 0.442 4.998 4.556 0.000 0.000 0.317 672 H C -0.999 174.454 175.328 0.208 0.000 1.080 672 H CA -0.191 55.873 56.048 0.027 0.000 1.301 672 H CB 0.615 30.381 29.762 0.006 0.000 1.425 672 H HN 0.429 nan 8.280 nan 0.000 0.471 673 F N 1.204 121.285 119.950 0.218 0.000 2.578 673 F HA 0.343 4.870 4.527 0.000 0.000 0.311 673 F C -0.547 175.287 175.800 0.057 0.000 1.094 673 F CA -0.344 57.764 58.000 0.179 0.000 0.923 673 F CB 2.050 41.232 39.000 0.303 0.000 1.230 673 F HN 0.278 nan 8.300 nan 0.000 0.450 674 T N 3.920 118.129 114.554 -0.575 0.000 2.885 674 T HA 0.435 4.785 4.350 0.000 0.000 0.285 674 T C -1.707 172.644 174.700 -0.581 0.000 1.019 674 T CA -0.335 61.510 62.100 -0.425 0.000 1.010 674 T CB 1.071 69.674 68.868 -0.441 0.000 1.022 674 T HN 0.349 nan 8.240 nan 0.000 0.466 675 Y N 1.975 122.071 120.300 -0.340 0.000 2.335 675 Y HA 0.368 4.919 4.550 0.000 0.000 0.338 675 Y C 0.689 176.347 175.900 -0.405 0.000 0.977 675 Y CA -0.725 57.207 58.100 -0.279 0.000 1.114 675 Y CB 0.968 39.186 38.460 -0.404 0.000 1.182 675 Y HN 0.582 nan 8.280 nan 0.000 0.463 676 H N 4.804 123.889 119.070 0.025 0.000 2.463 676 H HA 0.294 4.850 4.556 0.000 0.000 0.332 676 H C -2.230 173.086 175.328 -0.020 0.000 1.127 676 H CA -1.850 54.188 56.048 -0.018 0.000 1.238 676 H CB 1.831 31.573 29.762 -0.033 0.000 1.478 676 H HN 0.420 nan 8.280 nan 0.000 0.499 677 P HA 0.058 nan 4.420 nan 0.000 0.274 677 P C -0.128 177.207 177.300 0.059 0.000 1.260 677 P CA -0.053 63.077 63.100 0.050 0.000 0.793 677 P CB 1.323 33.055 31.700 0.053 0.000 1.048 678 V N 0.000 119.945 119.914 0.051 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.354 62.300 0.090 0.000 1.235 678 V CB 0.000 31.872 31.823 0.081 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556