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_N 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 0.000 174.294 174.600 -0.510 0.000 1.055 393 S CA 0.000 57.877 58.200 -0.539 0.000 1.107 393 S CB 0.000 63.074 63.200 -0.211 0.000 0.593 394 S N 0.991 116.452 115.700 -0.399 0.000 2.952 394 S HA 0.402 4.871 4.470 -0.001 0.000 0.251 394 S C 0.218 174.662 174.600 -0.260 0.000 1.021 394 S CA -0.279 57.767 58.200 -0.257 0.000 1.067 394 S CB 0.011 63.096 63.200 -0.192 0.000 1.002 394 S HN 0.151 nan 8.310 nan 0.000 0.574 395 V N 3.044 122.788 119.914 -0.283 0.000 2.832 395 V HA 0.050 4.169 4.120 -0.001 0.000 0.299 395 V C -2.100 173.827 176.094 -0.278 0.000 1.201 395 V CA -0.558 61.611 62.300 -0.217 0.000 1.325 395 V CB -0.766 31.122 31.823 0.108 0.000 0.871 395 V HN 0.341 nan 8.190 nan 0.000 0.509 396 P HA 0.054 nan 4.420 nan 0.000 0.262 396 P C 0.889 178.049 177.300 -0.233 0.000 1.182 396 P CA 0.174 62.940 63.100 -0.557 0.000 0.761 396 P CB 0.325 31.356 31.700 -1.115 0.000 0.795 397 L N 2.540 123.633 121.223 -0.217 0.000 2.275 397 L HA -0.140 4.200 4.340 -0.001 0.000 0.215 397 L C 1.951 178.819 176.870 -0.002 0.000 1.119 397 L CA 1.150 55.883 54.840 -0.178 0.000 0.790 397 L CB -0.699 41.013 42.059 -0.578 0.000 0.919 397 L HN 0.442 nan 8.230 nan 0.000 0.443 398 E N -0.796 119.406 120.200 0.004 0.000 2.285 398 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 398 E C 0.200 176.964 176.600 0.274 0.000 0.997 398 E CA 0.057 56.528 56.400 0.118 0.000 0.845 398 E CB -0.282 29.472 29.700 0.089 0.000 0.782 398 E HN 0.269 nan 8.360 nan 0.000 0.491 399 W N 4.307 125.622 121.300 0.026 0.000 2.251 399 W HA 0.176 4.836 4.660 -0.001 0.000 0.327 399 W C -1.848 174.704 176.519 0.054 0.000 1.361 399 W CA -2.310 55.056 57.345 0.035 0.000 1.234 399 W CB -0.181 29.300 29.460 0.035 0.000 1.212 399 W HN -0.056 nan 8.180 nan 0.000 0.557 400 P HA 0.396 nan 4.420 nan 0.000 0.278 400 P C -0.709 176.660 177.300 0.116 0.000 1.238 400 P CA 0.036 63.212 63.100 0.127 0.000 0.794 400 P CB 1.610 33.346 31.700 0.061 0.000 0.955 401 L N 0.529 121.814 121.223 0.102 0.000 2.251 401 L HA 0.536 4.875 4.340 -0.001 0.000 0.244 401 L C 0.235 177.141 176.870 0.059 0.000 1.095 401 L CA -0.858 54.034 54.840 0.086 0.000 0.910 401 L CB 1.707 43.828 42.059 0.102 0.000 1.516 401 L HN 0.284 nan 8.230 nan 0.000 0.429 402 S N -1.225 114.506 115.700 0.052 0.000 2.600 402 S HA 0.282 4.751 4.470 -0.001 0.000 0.300 402 S C 0.488 175.111 174.600 0.039 0.000 1.087 402 S CA -0.327 57.898 58.200 0.043 0.000 0.965 402 S CB 1.899 65.125 63.200 0.043 0.000 1.089 402 S HN 0.736 nan 8.310 nan 0.000 0.496 403 S N 0.389 116.111 115.700 0.036 0.000 2.470 403 S HA 0.058 4.528 4.470 -0.001 0.000 0.225 403 S C 0.480 175.105 174.600 0.041 0.000 1.006 403 S CA 0.160 58.378 58.200 0.030 0.000 0.934 403 S CB -0.108 63.108 63.200 0.028 0.000 0.778 403 S HN 0.720 nan 8.310 nan 0.000 0.517 404 Q N 0.285 120.118 119.800 0.055 0.000 2.372 404 Q HA 0.625 4.965 4.340 -0.001 0.000 0.273 404 Q C -1.861 174.191 176.000 0.087 0.000 1.078 404 Q CA -0.518 55.331 55.803 0.077 0.000 0.806 404 Q CB 2.079 30.858 28.738 0.068 0.000 1.332 404 Q HN 0.179 nan 8.270 nan 0.000 0.435 405 S N 2.228 118.004 115.700 0.126 0.000 2.720 405 S HA 0.644 5.114 4.470 -0.001 0.000 0.278 405 S C 0.162 174.838 174.600 0.128 0.000 1.172 405 S CA 0.556 58.834 58.200 0.130 0.000 1.019 405 S CB 0.826 64.122 63.200 0.160 0.000 1.049 405 S HN 1.142 nan 8.310 nan 0.000 0.483 406 G N 4.147 112.984 108.800 0.060 0.000 2.634 406 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.318 406 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.318 406 G C 1.012 175.891 174.900 -0.035 0.000 1.207 406 G CA 1.068 46.168 45.100 0.000 0.000 0.987 406 G HN 1.861 nan 8.290 nan 0.000 0.547 407 S N -0.425 115.182 115.700 -0.154 0.000 2.577 407 S HA 0.490 4.960 4.470 -0.001 0.000 0.219 407 S C 0.219 174.746 174.600 -0.122 0.000 0.962 407 S CA 0.243 58.344 58.200 -0.165 0.000 0.921 407 S CB 0.225 63.279 63.200 -0.244 0.000 0.789 407 S HN 0.586 nan 8.310 nan 0.000 0.497 408 Y N 1.942 122.282 120.300 0.066 0.000 2.330 408 Y HA 0.675 5.224 4.550 -0.001 0.000 0.336 408 Y C 0.376 176.311 175.900 0.059 0.000 1.036 408 Y CA -1.476 56.670 58.100 0.077 0.000 1.125 408 Y CB 0.891 39.397 38.460 0.076 0.000 1.194 408 Y HN 0.242 nan 8.280 nan 0.000 0.469 409 E N 2.745 123.082 120.200 0.228 0.000 2.275 409 E HA 0.392 4.742 4.350 -0.001 0.000 0.270 409 E C -1.934 174.661 176.600 -0.008 0.000 0.882 409 E CA -1.060 55.411 56.400 0.118 0.000 0.758 409 E CB 1.891 31.682 29.700 0.152 0.000 1.195 409 E HN 0.507 nan 8.360 nan 0.000 0.419 410 L N 4.834 126.036 121.223 -0.035 0.000 2.262 410 L HA 0.434 4.774 4.340 -0.001 0.000 0.288 410 L C -0.615 176.189 176.870 -0.111 0.000 1.035 410 L CA 0.011 54.784 54.840 -0.111 0.000 0.820 410 L CB 0.744 42.757 42.059 -0.078 0.000 1.204 410 L HN 0.470 nan 8.230 nan 0.000 0.424 411 R N 4.753 125.135 120.500 -0.198 0.000 2.740 411 R HA 0.588 4.928 4.340 -0.001 0.000 0.282 411 R C -1.187 175.024 176.300 -0.148 0.000 0.969 411 R CA -0.782 55.243 56.100 -0.124 0.000 0.918 411 R CB 1.382 31.649 30.300 -0.056 0.000 1.175 411 R HN 0.668 nan 8.270 nan 0.000 0.464 412 I N 4.700 125.218 120.570 -0.086 0.000 2.282 412 I HA 0.074 4.244 4.170 -0.001 0.000 0.290 412 I C 0.962 177.050 176.117 -0.048 0.000 1.090 412 I CA -0.381 60.858 61.300 -0.102 0.000 1.231 412 I CB 1.461 39.440 38.000 -0.035 0.000 1.434 412 I HN 0.643 nan 8.210 nan 0.000 0.487 413 E N 4.309 124.475 120.200 -0.056 0.000 2.017 413 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 413 E C 0.485 177.083 176.600 -0.003 0.000 0.997 413 E CA 1.218 57.613 56.400 -0.008 0.000 0.804 413 E CB 0.052 29.750 29.700 -0.003 0.000 0.757 413 E HN 0.313 nan 8.360 nan 0.000 0.448 414 V N 3.343 123.249 119.914 -0.013 0.000 2.357 414 V HA 0.132 4.251 4.120 -0.001 0.000 0.284 414 V C 0.383 176.486 176.094 0.016 0.000 1.018 414 V CA -0.577 61.727 62.300 0.007 0.000 0.841 414 V CB 1.643 33.475 31.823 0.015 0.000 0.991 414 V HN 0.080 nan 8.190 nan 0.000 0.437 415 Q N 5.867 125.684 119.800 0.029 0.000 2.318 415 Q HA 0.441 4.780 4.340 -0.001 0.000 0.222 415 Q C -2.315 173.720 176.000 0.059 0.000 1.003 415 Q CA -1.446 54.385 55.803 0.047 0.000 0.936 415 Q CB 1.623 30.385 28.738 0.041 0.000 1.204 415 Q HN 0.457 nan 8.270 nan 0.000 0.524 416 P HA 0.250 nan 4.420 nan 0.000 0.287 416 P C -1.098 176.244 177.300 0.071 0.000 1.279 416 P CA -0.587 62.559 63.100 0.077 0.000 0.867 416 P CB 1.217 32.963 31.700 0.076 0.000 1.127 417 K N 2.133 122.583 120.400 0.083 0.000 2.485 417 K HA 0.061 4.381 4.320 -0.001 0.000 0.277 417 K C -1.305 175.361 176.600 0.110 0.000 0.990 417 K CA -0.945 55.396 56.287 0.090 0.000 0.994 417 K CB -0.154 32.404 32.500 0.098 0.000 0.906 417 K HN 0.392 nan 8.250 nan 0.000 0.488 418 P HA -0.095 nan 4.420 nan 0.000 0.244 418 P C -0.786 176.621 177.300 0.178 0.000 1.211 418 P CA 0.973 64.159 63.100 0.143 0.000 0.760 418 P CB 0.207 32.011 31.700 0.175 0.000 0.961 419 H N -0.832 118.262 119.070 0.040 0.000 2.877 419 H HA 0.485 5.041 4.556 -0.001 0.000 0.347 419 H C -0.783 174.599 175.328 0.089 0.000 1.042 419 H CA -0.436 55.638 56.048 0.043 0.000 1.276 419 H CB 1.031 30.804 29.762 0.018 0.000 1.681 419 H HN -0.032 nan 8.280 nan 0.000 0.521 420 H N 2.688 121.777 119.070 0.032 0.000 3.149 420 H HA 0.240 4.796 4.556 -0.001 0.000 0.334 420 H C -0.880 174.457 175.328 0.015 0.000 1.000 420 H CA -0.642 55.423 56.048 0.029 0.000 1.415 420 H CB 1.392 31.158 29.762 0.006 0.000 1.819 420 H HN 0.641 nan 8.280 nan 0.000 0.486 421 R N 3.369 123.785 120.500 -0.140 0.000 2.288 421 R HA 0.398 4.737 4.340 -0.001 0.000 0.330 421 R C -0.284 176.101 176.300 0.142 0.000 1.069 421 R CA -0.155 55.949 56.100 0.006 0.000 0.941 421 R CB 0.014 30.295 30.300 -0.032 0.000 0.998 421 R HN 0.600 nan 8.270 nan 0.000 0.452 422 A N 4.757 127.713 122.820 0.227 0.000 2.445 422 A HA 0.145 4.465 4.320 -0.001 0.000 0.242 422 A C -0.142 177.547 177.584 0.176 0.000 1.075 422 A CA -0.404 51.787 52.037 0.257 0.000 0.777 422 A CB 0.224 19.360 19.000 0.226 0.000 1.013 422 A HN 0.916 nan 8.150 nan 0.000 0.493 423 H N -0.430 118.645 119.070 0.008 0.000 2.559 423 H HA 0.625 5.180 4.556 -0.001 0.000 0.343 423 H C -1.501 173.778 175.328 -0.082 0.000 1.209 423 H CA -0.672 55.381 56.048 0.009 0.000 1.287 423 H CB 0.281 30.040 29.762 -0.005 0.000 1.650 423 H HN 0.534 nan 8.280 nan 0.000 0.567 424 Y N -0.238 120.066 120.300 0.006 0.000 2.488 424 Y HA 0.137 4.687 4.550 -0.001 0.000 0.325 424 Y C 1.755 177.637 175.900 -0.030 0.000 1.204 424 Y CA -0.594 57.470 58.100 -0.060 0.000 1.229 424 Y CB 1.280 39.732 38.460 -0.015 0.000 1.274 424 Y HN 0.681 nan 8.280 nan 0.000 0.493 425 E N -0.413 119.864 120.200 0.128 0.000 2.150 425 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 425 E C 1.649 178.324 176.600 0.125 0.000 0.985 425 E CA 1.677 58.140 56.400 0.106 0.000 0.814 425 E CB -0.052 29.691 29.700 0.072 0.000 0.752 425 E HN 0.764 nan 8.360 nan 0.000 0.466 426 T N -0.708 113.923 114.554 0.129 0.000 3.227 426 T HA -0.079 4.271 4.350 -0.001 0.000 0.257 426 T C 0.322 175.071 174.700 0.082 0.000 1.162 426 T CA 0.266 62.414 62.100 0.081 0.000 1.051 426 T CB -0.498 68.392 68.868 0.036 0.000 0.953 426 T HN 0.250 nan 8.240 nan 0.000 0.535 427 E N -0.357 119.920 120.200 0.127 0.000 2.416 427 E HA 0.597 4.946 4.350 -0.001 0.000 0.273 427 E C -0.189 176.487 176.600 0.125 0.000 0.935 427 E CA -1.623 54.844 56.400 0.113 0.000 0.784 427 E CB 0.932 30.708 29.700 0.127 0.000 1.301 427 E HN 0.081 nan 8.360 nan 0.000 0.454 428 G N 0.740 109.587 108.800 0.078 0.000 2.340 428 G HA2 0.167 4.126 3.960 -0.001 0.000 0.245 428 G HA3 0.167 4.126 3.960 -0.001 0.000 0.245 428 G C 0.329 175.230 174.900 0.002 0.000 1.294 428 G CA 0.143 45.271 45.100 0.046 0.000 0.896 428 G HN 0.492 nan 8.290 nan 0.000 0.522 429 S N 1.916 117.574 115.700 -0.071 0.000 2.593 429 S HA -0.087 4.382 4.470 -0.001 0.000 0.303 429 S C 1.153 175.460 174.600 -0.489 0.000 1.267 429 S CA 0.283 58.157 58.200 -0.544 0.000 1.047 429 S CB 0.259 63.115 63.200 -0.573 0.000 0.777 429 S HN 0.616 nan 8.310 nan 0.000 0.498 430 R N 3.046 123.132 120.500 -0.690 0.000 2.893 430 R HA 0.351 4.691 4.340 -0.001 0.000 0.317 430 R C 1.256 177.446 176.300 -0.183 0.000 1.239 430 R CA 0.372 56.313 56.100 -0.265 0.000 1.128 430 R CB -0.313 29.929 30.300 -0.096 0.000 1.377 430 R HN 1.039 nan 8.270 nan 0.000 0.583 431 G N 0.411 109.082 108.800 -0.215 0.000 2.782 431 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.228 431 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.228 431 G C -0.611 174.328 174.900 0.064 0.000 1.372 431 G CA -0.537 44.533 45.100 -0.049 0.000 0.862 431 G HN 0.416 nan 8.290 nan 0.000 0.547 432 A N -0.883 122.015 122.820 0.130 0.000 2.303 432 A HA 0.786 5.106 4.320 -0.001 0.000 0.317 432 A C 0.737 178.467 177.584 0.244 0.000 1.149 432 A CA 0.215 52.339 52.037 0.145 0.000 0.822 432 A CB 1.174 20.226 19.000 0.087 0.000 1.131 432 A HN 2.025 nan 8.150 nan 0.000 0.493 433 V N 2.300 122.261 119.914 0.079 0.000 2.720 433 V HA 0.010 4.129 4.120 -0.001 0.000 0.307 433 V C 0.594 176.843 176.094 0.259 0.000 1.071 433 V CA 0.779 63.134 62.300 0.093 0.000 1.199 433 V CB -0.182 31.594 31.823 -0.078 0.000 0.900 433 V HN 0.898 nan 8.190 nan 0.000 0.494 434 K N 2.498 123.042 120.400 0.241 0.000 2.306 434 K HA 0.826 5.146 4.320 -0.001 0.000 0.236 434 K C -0.306 176.348 176.600 0.090 0.000 1.013 434 K CA -0.698 55.670 56.287 0.134 0.000 0.857 434 K CB 2.033 34.549 32.500 0.025 0.000 1.214 434 K HN 0.755 nan 8.250 nan 0.000 0.449 435 A N 1.189 124.023 122.820 0.024 0.000 2.295 435 A HA 0.387 4.706 4.320 -0.001 0.000 0.318 435 A C -2.060 175.531 177.584 0.011 0.000 1.134 435 A CA -1.573 50.483 52.037 0.031 0.000 0.827 435 A CB 0.301 19.315 19.000 0.024 0.000 1.136 435 A HN 0.429 nan 8.150 nan 0.000 0.493 436 P HA -0.112 nan 4.420 nan 0.000 0.219 436 P C 1.021 178.320 177.300 -0.001 0.000 1.146 436 P CA 1.893 65.002 63.100 0.015 0.000 0.808 436 P CB -0.024 31.688 31.700 0.021 0.000 0.779 437 T N -4.097 110.453 114.554 -0.006 0.000 3.500 437 T HA 0.360 4.710 4.350 -0.001 0.000 0.244 437 T C 1.326 176.007 174.700 -0.031 0.000 0.962 437 T CA 0.069 62.161 62.100 -0.014 0.000 0.932 437 T CB -1.488 67.375 68.868 -0.008 0.000 1.096 437 T HN 0.252 nan 8.240 nan 0.000 0.617 438 G N -0.223 108.553 108.800 -0.041 0.000 2.233 438 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.270 438 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.270 438 G C 0.564 175.391 174.900 -0.123 0.000 1.011 438 G CA 0.181 45.241 45.100 -0.067 0.000 0.762 438 G HN 1.050 nan 8.290 nan 0.000 0.511 439 G N -1.639 107.076 108.800 -0.141 0.000 3.267 439 G HA2 0.627 4.587 3.960 -0.001 0.000 0.200 439 G HA3 0.627 4.587 3.960 -0.001 0.000 0.200 439 G C -0.466 174.176 174.900 -0.430 0.000 1.603 439 G CA -0.054 44.908 45.100 -0.229 0.000 0.753 439 G HN 0.484 nan 8.290 nan 0.000 0.755 440 H N -0.472 118.613 119.070 0.025 0.000 3.046 440 H HA 0.377 4.933 4.556 -0.001 0.000 0.363 440 H C -2.614 172.727 175.328 0.021 0.000 1.203 440 H CA -1.185 54.881 56.048 0.030 0.000 1.169 440 H CB 1.862 31.640 29.762 0.027 0.000 1.851 440 H HN 0.114 nan 8.280 nan 0.000 0.546 441 P HA 0.083 nan 4.420 nan 0.000 0.269 441 P C -0.537 176.777 177.300 0.023 0.000 1.209 441 P CA -0.185 62.968 63.100 0.089 0.000 0.776 441 P CB 0.803 32.577 31.700 0.124 0.000 0.876 442 V N 3.524 123.415 119.914 -0.038 0.000 2.604 442 V HA 0.434 4.554 4.120 -0.001 0.000 0.305 442 V C -0.036 175.937 176.094 -0.202 0.000 1.043 442 V CA -0.622 61.621 62.300 -0.095 0.000 0.888 442 V CB 2.372 34.169 31.823 -0.043 0.000 0.995 442 V HN 0.213 nan 8.190 nan 0.000 0.429 443 V N 4.005 123.745 119.914 -0.291 0.000 2.735 443 V HA 0.620 4.739 4.120 -0.001 0.000 0.310 443 V C -0.572 175.358 176.094 -0.273 0.000 1.061 443 V CA -0.393 61.673 62.300 -0.390 0.000 0.913 443 V CB 1.912 33.295 31.823 -0.734 0.000 1.005 443 V HN 0.972 nan 8.190 nan 0.000 0.428 444 Q N 3.006 122.641 119.800 -0.276 0.000 2.315 444 Q HA 0.600 4.939 4.340 -0.001 0.000 0.273 444 Q C -2.033 173.708 176.000 -0.431 0.000 1.053 444 Q CA -0.767 54.864 55.803 -0.287 0.000 0.817 444 Q CB 2.438 31.056 28.738 -0.201 0.000 1.326 444 Q HN 0.670 nan 8.270 nan 0.000 0.423 445 L N 4.363 125.399 121.223 -0.312 0.000 2.272 445 L HA 0.381 4.720 4.340 -0.001 0.000 0.289 445 L C -0.002 176.782 176.870 -0.142 0.000 1.032 445 L CA 0.096 54.789 54.840 -0.245 0.000 0.810 445 L CB 0.672 42.626 42.059 -0.175 0.000 1.205 445 L HN 0.802 nan 8.230 nan 0.000 0.422 446 H N 3.753 122.874 119.070 0.085 0.000 2.272 446 H HA 0.153 4.708 4.556 -0.001 0.000 0.320 446 H C 1.541 176.974 175.328 0.175 0.000 1.072 446 H CA 1.070 57.181 56.048 0.105 0.000 1.458 446 H CB -0.678 29.126 29.762 0.068 0.000 1.456 446 H HN 0.766 nan 8.280 nan 0.000 0.551 447 G N 0.561 109.566 108.800 0.340 0.000 2.621 447 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.215 447 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.215 447 G C 0.331 175.466 174.900 0.391 0.000 1.127 447 G CA 0.181 45.433 45.100 0.255 0.000 0.747 447 G HN 0.247 nan 8.290 nan 0.000 0.561 448 Y N 0.119 120.618 120.300 0.332 0.000 2.578 448 Y HA 0.269 4.818 4.550 -0.001 0.000 0.339 448 Y C 1.239 177.252 175.900 0.188 0.000 1.231 448 Y CA -0.025 58.260 58.100 0.308 0.000 1.461 448 Y CB 0.823 39.362 38.460 0.132 0.000 1.323 448 Y HN -0.008 nan 8.280 nan 0.000 0.590 449 M N 1.279 120.695 119.600 -0.307 0.000 2.139 449 M HA 0.113 4.593 4.480 -0.001 0.000 0.343 449 M C 0.131 176.200 176.300 -0.386 0.000 0.886 449 M CA 0.125 55.286 55.300 -0.232 0.000 1.134 449 M CB -0.149 32.380 32.600 -0.118 0.000 2.064 449 M HN 0.529 nan 8.290 nan 0.000 0.699 450 E N 1.333 121.038 120.200 -0.826 0.000 2.435 450 E HA -0.009 4.341 4.350 -0.001 0.000 0.256 450 E C 0.370 176.829 176.600 -0.234 0.000 1.245 450 E CA 0.437 56.532 56.400 -0.510 0.000 0.989 450 E CB 0.577 29.979 29.700 -0.496 0.000 0.983 450 E HN 0.110 nan 8.360 nan 0.000 0.480 451 N N -0.220 118.460 118.700 -0.034 0.000 2.184 451 N HA 0.000 4.740 4.740 -0.001 0.000 0.206 451 N C -0.933 174.653 175.510 0.127 0.000 1.151 451 N CA 0.088 53.176 53.050 0.063 0.000 0.878 451 N CB 0.386 38.890 38.487 0.029 0.000 1.014 451 N HN 0.118 nan 8.380 nan 0.000 0.512 452 K N 1.482 121.989 120.400 0.179 0.000 2.264 452 K HA 0.327 4.646 4.320 -0.001 0.000 0.277 452 K C -2.552 174.172 176.600 0.206 0.000 1.067 452 K CA -1.770 54.617 56.287 0.166 0.000 0.900 452 K CB 1.170 33.751 32.500 0.134 0.000 1.124 452 K HN 0.060 nan 8.250 nan 0.000 0.469 453 P HA -0.067 nan 4.420 nan 0.000 0.262 453 P C -0.403 176.866 177.300 -0.052 0.000 1.182 453 P CA 0.424 63.532 63.100 0.013 0.000 0.761 453 P CB 0.495 32.200 31.700 0.008 0.000 0.795 454 L N 2.042 123.158 121.223 -0.179 0.000 2.472 454 L HA 0.658 4.998 4.340 -0.001 0.000 0.256 454 L C 1.166 177.968 176.870 -0.113 0.000 1.111 454 L CA -0.619 54.115 54.840 -0.178 0.000 0.800 454 L CB 0.646 42.500 42.059 -0.341 0.000 1.286 454 L HN 0.386 nan 8.230 nan 0.000 0.479 455 G N 0.960 109.715 108.800 -0.075 0.000 2.502 455 G HA2 0.514 4.474 3.960 -0.001 0.000 0.311 455 G HA3 0.514 4.474 3.960 -0.001 0.000 0.311 455 G C -1.456 173.428 174.900 -0.027 0.000 1.270 455 G CA -0.324 44.754 45.100 -0.037 0.000 0.948 455 G HN 0.280 nan 8.290 nan 0.000 0.487 456 L N 2.042 123.250 121.223 -0.025 0.000 2.265 456 L HA 0.452 4.792 4.340 -0.001 0.000 0.288 456 L C 0.233 177.144 176.870 0.068 0.000 1.058 456 L CA -0.318 54.523 54.840 0.002 0.000 0.809 456 L CB 1.067 43.114 42.059 -0.020 0.000 1.179 456 L HN 0.525 nan 8.230 nan 0.000 0.429 457 Q N 5.535 125.396 119.800 0.102 0.000 2.222 457 Q HA 0.626 4.965 4.340 -0.001 0.000 0.252 457 Q C -1.201 174.905 176.000 0.177 0.000 0.926 457 Q CA -0.504 55.382 55.803 0.139 0.000 0.899 457 Q CB 2.378 31.213 28.738 0.161 0.000 1.250 457 Q HN 0.629 nan 8.270 nan 0.000 0.441 458 I N 2.676 123.332 120.570 0.144 0.000 2.499 458 I HA 0.547 4.717 4.170 -0.001 0.000 0.288 458 I C -0.748 175.416 176.117 0.078 0.000 1.048 458 I CA -0.879 60.425 61.300 0.008 0.000 1.062 458 I CB 1.031 39.047 38.000 0.026 0.000 1.238 458 I HN 0.564 nan 8.210 nan 0.000 0.426 459 F N 5.224 125.055 119.950 -0.198 0.000 2.711 459 F HA 0.709 5.235 4.527 -0.001 0.000 0.313 459 F C -1.776 173.930 175.800 -0.157 0.000 1.141 459 F CA -1.216 56.707 58.000 -0.129 0.000 0.941 459 F CB 1.145 40.102 39.000 -0.072 0.000 1.349 459 F HN 0.017 nan 8.300 nan 0.000 0.464 460 I N 2.255 122.930 120.570 0.176 0.000 2.331 460 I HA 0.566 4.736 4.170 -0.001 0.000 0.292 460 I C 0.510 176.750 176.117 0.206 0.000 0.998 460 I CA -0.404 60.918 61.300 0.037 0.000 1.267 460 I CB 0.438 38.474 38.000 0.061 0.000 1.386 460 I HN 0.907 nan 8.210 nan 0.000 0.476 461 G N 4.123 112.932 108.800 0.016 0.000 2.667 461 G HA2 0.628 4.588 3.960 -0.001 0.000 0.310 461 G HA3 0.628 4.588 3.960 -0.001 0.000 0.310 461 G C -0.092 174.889 174.900 0.135 0.000 1.259 461 G CA -0.373 44.809 45.100 0.137 0.000 1.019 461 G HN 0.604 nan 8.290 nan 0.000 0.496 462 T N -3.014 111.596 114.554 0.094 0.000 2.754 462 T HA 0.530 4.880 4.350 -0.001 0.000 0.286 462 T C 0.339 175.054 174.700 0.025 0.000 0.997 462 T CA 0.305 62.424 62.100 0.031 0.000 0.982 462 T CB 1.600 70.430 68.868 -0.063 0.000 1.027 462 T HN 1.651 nan 8.240 nan 0.000 0.529 463 A N 1.391 124.221 122.820 0.018 0.000 3.455 463 A HA 0.495 4.815 4.320 -0.001 0.000 0.225 463 A C -0.460 177.126 177.584 0.004 0.000 1.052 463 A CA -0.694 51.346 52.037 0.005 0.000 1.005 463 A CB -0.221 18.777 19.000 -0.004 0.000 1.318 463 A HN 0.893 nan 8.150 nan 0.000 0.639 464 D N -0.753 119.646 120.400 -0.001 0.000 2.636 464 D HA 0.359 4.999 4.640 -0.001 0.000 0.236 464 D C 0.780 177.081 176.300 0.002 0.000 1.176 464 D CA -0.194 53.806 54.000 -0.000 0.000 1.081 464 D CB 0.098 40.894 40.800 -0.007 0.000 1.213 464 D HN 0.081 nan 8.370 nan 0.000 0.633 465 E N -0.916 119.285 120.200 0.003 0.000 2.435 465 E HA 0.076 4.425 4.350 -0.001 0.000 0.195 465 E C 0.194 176.798 176.600 0.006 0.000 1.029 465 E CA 0.330 56.733 56.400 0.005 0.000 0.865 465 E CB 0.110 29.814 29.700 0.005 0.000 0.833 465 E HN 0.179 nan 8.360 nan 0.000 0.510 466 R N 0.690 121.193 120.500 0.006 0.000 2.573 466 R HA 0.349 4.689 4.340 -0.001 0.000 0.272 466 R C -0.200 176.108 176.300 0.013 0.000 1.009 466 R CA -1.057 55.048 56.100 0.009 0.000 1.059 466 R CB 0.911 31.216 30.300 0.009 0.000 1.112 466 R HN -0.104 nan 8.270 nan 0.000 0.517 467 I N 1.782 122.363 120.570 0.018 0.000 2.815 467 I HA -0.110 4.059 4.170 -0.001 0.000 0.291 467 I C 0.775 176.912 176.117 0.033 0.000 1.209 467 I CA 0.343 61.658 61.300 0.025 0.000 1.431 467 I CB -0.169 37.849 38.000 0.030 0.000 1.351 467 I HN 0.433 nan 8.210 nan 0.000 0.585 468 L N 7.244 128.489 121.223 0.036 0.000 2.559 468 L HA 0.092 4.431 4.340 -0.001 0.000 0.282 468 L C 0.123 177.044 176.870 0.085 0.000 1.232 468 L CA 0.385 55.254 54.840 0.048 0.000 0.885 468 L CB -0.258 41.822 42.059 0.035 0.000 1.131 468 L HN 0.855 nan 8.230 nan 0.000 0.498 469 K N 4.939 125.398 120.400 0.099 0.000 2.536 469 K HA 0.620 4.940 4.320 -0.001 0.000 0.269 469 K C -2.933 173.781 176.600 0.189 0.000 0.965 469 K CA -1.931 54.434 56.287 0.131 0.000 0.860 469 K CB 1.505 34.048 32.500 0.072 0.000 1.423 469 K HN 0.204 nan 8.250 nan 0.000 0.438 470 P HA -0.110 nan 4.420 nan 0.000 0.265 470 P C -0.837 176.585 177.300 0.204 0.000 1.193 470 P CA 0.216 63.496 63.100 0.301 0.000 0.765 470 P CB 0.336 32.044 31.700 0.013 0.000 0.823 471 H N 2.778 121.956 119.070 0.181 0.000 2.767 471 H HA 0.213 4.769 4.556 -0.001 0.000 0.316 471 H C 1.178 176.575 175.328 0.114 0.000 1.059 471 H CA 0.133 56.291 56.048 0.183 0.000 1.461 471 H CB 1.094 31.006 29.762 0.249 0.000 1.475 471 H HN 0.459 nan 8.280 nan 0.000 0.531 472 A N 4.668 127.664 122.820 0.295 0.000 2.119 472 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 472 A C 1.221 178.655 177.584 -0.249 0.000 1.152 472 A CA 0.385 52.385 52.037 -0.063 0.000 0.708 472 A CB -0.213 18.600 19.000 -0.312 0.000 0.805 472 A HN 0.581 nan 8.150 nan 0.000 0.460 473 F N -2.331 117.813 119.950 0.323 0.000 2.695 473 F HA 0.345 4.872 4.527 -0.000 0.000 0.303 473 F C -0.205 175.231 175.800 -0.607 0.000 1.091 473 F CA -0.046 57.870 58.000 -0.140 0.000 1.300 473 F CB 0.134 39.072 39.000 -0.103 0.000 1.071 473 F HN 0.116 nan 8.300 nan 0.000 0.578 474 Y N -0.774 119.455 120.300 -0.119 0.000 2.562 474 Y HA 0.601 5.150 4.550 -0.001 0.000 0.345 474 Y C -0.515 175.343 175.900 -0.070 0.000 1.045 474 Y CA -1.411 56.584 58.100 -0.175 0.000 1.028 474 Y CB 1.798 40.080 38.460 -0.297 0.000 1.297 474 Y HN -0.288 nan 8.280 nan 0.000 0.463 475 Q N 0.734 120.590 119.800 0.094 0.000 2.359 475 Q HA 0.556 4.895 4.340 -0.001 0.000 0.274 475 Q C -1.482 174.573 176.000 0.092 0.000 1.074 475 Q CA -0.799 55.049 55.803 0.075 0.000 0.810 475 Q CB 2.625 31.379 28.738 0.026 0.000 1.342 475 Q HN 0.628 nan 8.270 nan 0.000 0.427 476 V N 3.765 123.737 119.914 0.096 0.000 2.999 476 V HA 0.195 4.315 4.120 -0.001 0.000 0.307 476 V C -0.881 175.303 176.094 0.150 0.000 1.084 476 V CA 0.293 62.652 62.300 0.098 0.000 1.155 476 V CB 1.002 32.869 31.823 0.075 0.000 0.975 476 V HN 0.864 nan 8.190 nan 0.000 0.490 477 H N 5.945 125.063 119.070 0.079 0.000 2.658 477 H HA 0.488 5.043 4.556 -0.001 0.000 0.337 477 H C 0.095 175.474 175.328 0.084 0.000 1.009 477 H CA -0.227 55.888 56.048 0.111 0.000 1.231 477 H CB 1.219 31.116 29.762 0.225 0.000 1.508 477 H HN 0.881 nan 8.280 nan 0.000 0.517 478 R N 3.461 123.834 120.500 -0.211 0.000 2.808 478 R HA 0.322 4.661 4.340 -0.001 0.000 0.248 478 R C 1.108 177.329 176.300 -0.132 0.000 1.539 478 R CA 0.471 56.510 56.100 -0.103 0.000 1.071 478 R CB -2.291 27.993 30.300 -0.026 0.000 1.172 478 R HN 0.678 nan 8.270 nan 0.000 0.579 479 I N 1.977 122.618 120.570 0.119 0.000 3.460 479 I HA 0.417 4.587 4.170 -0.001 0.000 0.321 479 I C 1.467 177.551 176.117 -0.055 0.000 1.148 479 I CA 0.719 62.093 61.300 0.123 0.000 2.244 479 I CB -2.060 35.985 38.000 0.076 0.000 1.711 479 I HN 1.119 nan 8.210 nan 0.000 1.079 480 T N 4.749 119.234 114.554 -0.116 0.000 2.341 480 T HA 0.340 4.689 4.350 -0.001 0.000 0.216 480 T C 1.303 175.908 174.700 -0.160 0.000 1.109 480 T CA 0.461 62.425 62.100 -0.227 0.000 1.555 480 T CB -0.758 68.033 68.868 -0.129 0.000 1.075 480 T HN 2.371 nan 8.240 nan 0.000 0.466 481 G N 3.413 112.090 108.800 -0.206 0.000 2.349 481 G HA2 0.115 4.075 3.960 -0.001 0.000 0.279 481 G HA3 0.115 4.075 3.960 -0.001 0.000 0.279 481 G C 0.797 175.663 174.900 -0.056 0.000 0.739 481 G CA 0.261 45.300 45.100 -0.101 0.000 1.132 481 G HN 0.939 nan 8.290 nan 0.000 0.306 482 K N 1.851 122.231 120.400 -0.033 0.000 3.257 482 K HA 0.453 4.773 4.320 -0.001 0.000 0.185 482 K C 2.495 179.094 176.600 -0.003 0.000 1.120 482 K CA 0.828 57.106 56.287 -0.014 0.000 1.419 482 K CB 0.027 32.524 32.500 -0.006 0.000 1.952 482 K HN 0.411 nan 8.250 nan 0.000 0.477 483 T N -0.091 114.468 114.554 0.008 0.000 3.019 483 T HA 0.285 4.634 4.350 -0.001 0.000 0.247 483 T C 1.926 176.641 174.700 0.025 0.000 0.992 483 T CA 0.652 62.761 62.100 0.015 0.000 1.036 483 T CB -0.416 68.462 68.868 0.016 0.000 1.063 483 T HN 0.104 nan 8.240 nan 0.000 0.476 484 V N 1.920 121.857 119.914 0.038 0.000 2.649 484 V HA 0.484 4.604 4.120 -0.001 0.000 0.248 484 V C 1.891 178.004 176.094 0.031 0.000 1.054 484 V CA 1.569 63.909 62.300 0.067 0.000 1.073 484 V CB -1.666 30.236 31.823 0.132 0.000 0.699 484 V HN 0.596 nan 8.190 nan 0.000 0.463 485 T N 0.410 114.963 114.554 -0.001 0.000 2.793 485 T HA 0.380 4.730 4.350 -0.001 0.000 0.289 485 T C 1.062 175.752 174.700 -0.016 0.000 0.956 485 T CA 0.608 62.686 62.100 -0.035 0.000 1.177 485 T CB -0.158 68.684 68.868 -0.043 0.000 0.897 485 T HN 0.767 nan 8.240 nan 0.000 0.533 486 T N -0.750 113.793 114.554 -0.019 0.000 3.019 486 T HA 0.144 4.494 4.350 -0.001 0.000 0.247 486 T C 0.973 175.677 174.700 0.007 0.000 0.992 486 T CA 0.377 62.477 62.100 0.000 0.000 1.036 486 T CB -0.348 68.522 68.868 0.005 0.000 1.063 486 T HN 0.403 nan 8.240 nan 0.000 0.476 487 T N 3.826 118.378 114.554 -0.004 0.000 2.750 487 T HA 0.373 4.723 4.350 -0.001 0.000 0.286 487 T C 0.275 175.005 174.700 0.051 0.000 0.911 487 T CA -0.056 62.051 62.100 0.012 0.000 1.130 487 T CB 0.448 69.313 68.868 -0.005 0.000 0.873 487 T HN 0.452 nan 8.240 nan 0.000 0.536 488 S N 3.255 118.993 115.700 0.063 0.000 2.573 488 S HA 0.109 4.578 4.470 -0.001 0.000 0.297 488 S C -0.021 174.671 174.600 0.153 0.000 1.280 488 S CA -0.414 57.855 58.200 0.115 0.000 1.061 488 S CB -0.086 63.154 63.200 0.067 0.000 0.812 488 S HN 0.599 nan 8.310 nan 0.000 0.500 489 Y N 2.314 122.608 120.300 -0.010 0.000 2.679 489 Y HA 0.883 5.433 4.550 -0.001 0.000 0.331 489 Y C -0.189 175.706 175.900 -0.009 0.000 1.183 489 Y CA -1.514 56.581 58.100 -0.008 0.000 1.290 489 Y CB 0.663 39.116 38.460 -0.013 0.000 1.489 489 Y HN 0.568 nan 8.280 nan 0.000 0.583 490 E N 0.854 120.648 120.200 -0.677 0.000 3.337 490 E HA 0.172 4.521 4.350 -0.001 0.000 0.344 490 E C -2.169 174.245 176.600 -0.310 0.000 1.073 490 E CA -0.580 55.414 56.400 -0.677 0.000 0.873 490 E CB 1.231 30.727 29.700 -0.340 0.000 1.231 490 E HN 0.872 nan 8.360 nan 0.000 0.474 491 K N 4.317 124.567 120.400 -0.249 0.000 2.164 491 K HA 0.701 5.020 4.320 -0.001 0.000 0.258 491 K C 0.295 176.850 176.600 -0.074 0.000 0.951 491 K CA -0.678 55.563 56.287 -0.077 0.000 0.844 491 K CB 1.573 34.074 32.500 0.001 0.000 1.099 491 K HN 0.352 nan 8.250 nan 0.000 0.435 492 I N 0.570 121.110 120.570 -0.050 0.000 3.239 492 I HA 0.470 4.640 4.170 -0.001 0.000 0.314 492 I C -0.296 175.788 176.117 -0.055 0.000 1.126 492 I CA -1.334 59.932 61.300 -0.057 0.000 0.973 492 I CB 2.028 39.994 38.000 -0.058 0.000 1.252 492 I HN 0.236 nan 8.210 nan 0.000 0.463 493 V N -0.040 119.833 119.914 -0.068 0.000 3.184 493 V HA 0.869 4.989 4.120 -0.001 0.000 0.308 493 V C 0.430 176.463 176.094 -0.102 0.000 1.243 493 V CA -0.212 62.042 62.300 -0.077 0.000 1.058 493 V CB 1.644 33.428 31.823 -0.066 0.000 1.183 493 V HN 1.057 nan 8.190 nan 0.000 0.471 494 G N 0.532 109.265 108.800 -0.112 0.000 3.698 494 G HA2 0.020 3.980 3.960 -0.001 0.000 0.222 494 G HA3 0.020 3.980 3.960 -0.001 0.000 0.222 494 G C 0.155 174.973 174.900 -0.136 0.000 0.908 494 G CA 0.411 45.430 45.100 -0.136 0.000 1.077 494 G HN 0.733 nan 8.290 nan 0.000 0.709 495 N N -1.297 117.336 118.700 -0.110 0.000 2.962 495 N HA -0.161 4.578 4.740 -0.001 0.000 0.206 495 N C -0.072 175.375 175.510 -0.104 0.000 0.907 495 N CA 1.881 54.871 53.050 -0.100 0.000 1.029 495 N CB -1.090 37.336 38.487 -0.102 0.000 1.009 495 N HN 0.538 nan 8.380 nan 0.000 0.587 496 T N 1.059 115.538 114.554 -0.125 0.000 2.881 496 T HA 0.341 4.690 4.350 -0.001 0.000 0.290 496 T C -0.270 174.369 174.700 -0.102 0.000 1.000 496 T CA -0.594 61.433 62.100 -0.122 0.000 0.978 496 T CB 2.654 71.392 68.868 -0.217 0.000 0.997 496 T HN 0.212 nan 8.240 nan 0.000 0.443 497 K N 2.376 122.748 120.400 -0.047 0.000 2.185 497 K HA 0.623 4.942 4.320 -0.001 0.000 0.271 497 K C -0.557 176.046 176.600 0.005 0.000 1.013 497 K CA -0.565 55.708 56.287 -0.022 0.000 0.943 497 K CB 0.570 33.072 32.500 0.003 0.000 0.998 497 K HN 0.460 nan 8.250 nan 0.000 0.468 498 V N 3.025 122.944 119.914 0.009 0.000 2.851 498 V HA 0.439 4.558 4.120 -0.001 0.000 0.307 498 V C -0.867 175.258 176.094 0.053 0.000 1.129 498 V CA -1.047 61.290 62.300 0.062 0.000 0.932 498 V CB 1.373 33.224 31.823 0.047 0.000 1.024 498 V HN 0.774 nan 8.190 nan 0.000 0.426 499 L N 2.672 123.943 121.223 0.079 0.000 2.488 499 L HA 0.722 5.062 4.340 -0.001 0.000 0.249 499 L C 0.187 177.091 176.870 0.056 0.000 1.151 499 L CA -0.419 54.462 54.840 0.068 0.000 0.806 499 L CB 1.335 43.455 42.059 0.102 0.000 1.261 499 L HN 0.980 nan 8.230 nan 0.000 0.484 500 E N 1.156 121.375 120.200 0.031 0.000 2.428 500 E HA 0.328 4.677 4.350 -0.001 0.000 0.307 500 E C -1.416 175.188 176.600 0.006 0.000 0.902 500 E CA -0.317 56.095 56.400 0.021 0.000 0.799 500 E CB 1.395 31.090 29.700 -0.008 0.000 1.351 500 E HN 0.501 nan 8.360 nan 0.000 0.392 501 I N 0.598 121.183 120.570 0.025 0.000 2.982 501 I HA 0.804 4.974 4.170 -0.001 0.000 0.312 501 I C -2.569 173.542 176.117 -0.010 0.000 1.041 501 I CA -2.606 58.702 61.300 0.014 0.000 1.053 501 I CB 2.108 40.124 38.000 0.027 0.000 1.248 501 I HN 0.236 nan 8.210 nan 0.000 0.471 502 P HA 0.395 nan 4.420 nan 0.000 0.292 502 P C -1.264 176.006 177.300 -0.050 0.000 1.300 502 P CA -0.563 62.516 63.100 -0.034 0.000 0.900 502 P CB 2.315 34.000 31.700 -0.025 0.000 1.139 503 L N 2.619 123.795 121.223 -0.079 0.000 2.360 503 L HA 0.249 4.588 4.340 -0.001 0.000 0.265 503 L C 0.669 177.491 176.870 -0.080 0.000 1.066 503 L CA -0.511 54.269 54.840 -0.100 0.000 0.929 503 L CB 0.350 42.310 42.059 -0.165 0.000 1.306 503 L HN 0.235 nan 8.230 nan 0.000 0.434 504 E N 2.920 123.099 120.200 -0.036 0.000 2.360 504 E HA 0.082 4.431 4.350 -0.001 0.000 0.269 504 E C -1.750 174.863 176.600 0.022 0.000 1.022 504 E CA -1.806 54.593 56.400 -0.002 0.000 0.887 504 E CB 0.948 30.651 29.700 0.006 0.000 0.990 504 E HN 0.245 nan 8.360 nan 0.000 0.426 505 P HA -0.154 nan 4.420 nan 0.000 0.221 505 P C 1.171 178.514 177.300 0.072 0.000 1.150 505 P CA 1.479 64.645 63.100 0.109 0.000 0.800 505 P CB 0.192 31.986 31.700 0.156 0.000 0.787 506 K N -1.143 119.287 120.400 0.051 0.000 2.362 506 K HA -0.009 4.311 4.320 -0.001 0.000 0.200 506 K C 0.658 177.276 176.600 0.031 0.000 1.046 506 K CA 1.112 57.422 56.287 0.038 0.000 0.952 506 K CB -0.516 32.001 32.500 0.030 0.000 0.753 506 K HN 0.054 nan 8.250 nan 0.000 0.466 507 N N 1.848 120.565 118.700 0.027 0.000 2.376 507 N HA -0.022 4.718 4.740 -0.001 0.000 0.249 507 N C -0.590 174.935 175.510 0.025 0.000 1.140 507 N CA -0.019 53.043 53.050 0.019 0.000 0.870 507 N CB 0.283 38.773 38.487 0.005 0.000 1.124 507 N HN 0.260 nan 8.380 nan 0.000 0.505 508 N N 1.425 120.151 118.700 0.043 0.000 2.710 508 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 508 N C -0.243 175.305 175.510 0.062 0.000 1.059 508 N CA 0.300 53.387 53.050 0.062 0.000 0.720 508 N CB -0.693 37.829 38.487 0.059 0.000 0.983 508 N HN 0.162 nan 8.380 nan 0.000 0.544 509 M N -3.032 116.590 119.600 0.037 0.000 2.503 509 M HA -0.308 4.171 4.480 -0.001 0.000 0.199 509 M C 0.119 176.385 176.300 -0.057 0.000 0.466 509 M CA 1.615 56.906 55.300 -0.015 0.000 0.510 509 M CB -2.591 30.017 32.600 0.013 0.000 1.858 509 M HN 0.654 nan 8.290 nan 0.000 0.799 510 R N -0.735 119.740 120.500 -0.042 0.000 2.686 510 R HA 0.912 5.252 4.340 -0.001 0.000 0.286 510 R C -0.767 175.493 176.300 -0.067 0.000 0.969 510 R CA -0.251 55.809 56.100 -0.067 0.000 0.898 510 R CB 2.222 32.506 30.300 -0.027 0.000 1.183 510 R HN 0.177 nan 8.270 nan 0.000 0.456 511 A N 1.427 124.188 122.820 -0.099 0.000 2.423 511 A HA 0.611 4.931 4.320 -0.001 0.000 0.304 511 A C -0.862 176.674 177.584 -0.080 0.000 1.104 511 A CA -0.840 51.148 52.037 -0.081 0.000 0.757 511 A CB 2.234 21.180 19.000 -0.090 0.000 1.313 511 A HN 0.686 nan 8.150 nan 0.000 0.423 512 T N 2.133 116.658 114.554 -0.048 0.000 2.832 512 T HA 0.376 4.726 4.350 -0.001 0.000 0.313 512 T C -0.326 174.341 174.700 -0.055 0.000 1.035 512 T CA 0.144 62.226 62.100 -0.029 0.000 0.950 512 T CB -0.466 68.403 68.868 0.001 0.000 0.984 512 T HN 0.354 nan 8.240 nan 0.000 0.486 513 I N 4.986 125.530 120.570 -0.043 0.000 2.357 513 I HA 0.144 4.314 4.170 -0.001 0.000 0.300 513 I C 0.870 176.891 176.117 -0.160 0.000 1.159 513 I CA -0.112 61.171 61.300 -0.029 0.000 1.339 513 I CB 0.082 38.135 38.000 0.089 0.000 1.458 513 I HN 0.567 nan 8.210 nan 0.000 0.577 514 D N 2.858 123.065 120.400 -0.322 0.000 2.540 514 D HA 0.041 4.680 4.640 -0.001 0.000 0.229 514 D C 0.812 176.933 176.300 -0.298 0.000 1.250 514 D CA -0.151 53.402 54.000 -0.744 0.000 0.817 514 D CB -0.418 39.770 40.800 -1.019 0.000 1.060 514 D HN 0.457 nan 8.370 nan 0.000 0.508 515 C N -0.509 118.718 119.300 -0.120 0.000 2.849 515 C HA 0.901 5.361 4.460 -0.001 0.000 0.271 515 C C 0.468 175.476 174.990 0.030 0.000 1.519 515 C CA -0.647 58.352 59.018 -0.032 0.000 1.783 515 C CB -0.939 26.806 27.740 0.008 0.000 2.869 515 C HN 0.339 nan 8.230 nan 0.000 0.527 516 A N 0.706 123.546 122.820 0.033 0.000 2.375 516 A HA 0.808 5.128 4.320 -0.001 0.000 0.291 516 A C 0.237 177.851 177.584 0.050 0.000 1.160 516 A CA 0.428 52.504 52.037 0.065 0.000 0.747 516 A CB 0.349 19.383 19.000 0.056 0.000 1.170 516 A HN 0.852 nan 8.150 nan 0.000 0.458 517 G N 0.598 109.475 108.800 0.128 0.000 2.613 517 G HA2 0.659 4.618 3.960 -0.001 0.000 0.303 517 G HA3 0.659 4.618 3.960 -0.001 0.000 0.303 517 G C -0.598 174.365 174.900 0.104 0.000 1.312 517 G CA -0.730 44.419 45.100 0.082 0.000 1.036 517 G HN 0.668 nan 8.290 nan 0.000 0.513 518 I N 0.752 121.401 120.570 0.132 0.000 2.448 518 I HA 0.223 4.393 4.170 -0.001 0.000 0.281 518 I C -0.930 175.259 176.117 0.120 0.000 1.027 518 I CA -0.564 60.803 61.300 0.111 0.000 1.111 518 I CB 1.758 39.736 38.000 -0.036 0.000 1.236 518 I HN 0.221 nan 8.210 nan 0.000 0.452 519 L N 7.067 128.261 121.223 -0.047 0.000 2.326 519 L HA 0.480 4.820 4.340 -0.001 0.000 0.278 519 L C -0.196 176.519 176.870 -0.258 0.000 1.092 519 L CA -0.028 54.528 54.840 -0.473 0.000 0.810 519 L CB 0.966 42.864 42.059 -0.270 0.000 1.153 519 L HN 0.431 nan 8.230 nan 0.000 0.439 520 K N 4.855 124.985 120.400 -0.450 0.000 2.213 520 K HA 0.573 4.893 4.320 -0.001 0.000 0.270 520 K C -1.347 174.938 176.600 -0.524 0.000 1.002 520 K CA -0.264 55.658 56.287 -0.607 0.000 0.868 520 K CB 0.648 32.617 32.500 -0.884 0.000 1.093 520 K HN 0.728 nan 8.250 nan 0.000 0.454 521 L N 4.119 125.104 121.223 -0.397 0.000 2.375 521 L HA 0.515 4.854 4.340 -0.001 0.000 0.268 521 L C 0.447 177.275 176.870 -0.070 0.000 1.058 521 L CA -1.158 53.573 54.840 -0.181 0.000 0.803 521 L CB 1.286 43.262 42.059 -0.138 0.000 1.212 521 L HN 0.574 nan 8.230 nan 0.000 0.451 522 R N 1.479 122.004 120.500 0.041 0.000 2.347 522 R HA 0.063 4.402 4.340 -0.001 0.000 0.304 522 R C 0.777 177.164 176.300 0.145 0.000 1.072 522 R CA -0.491 55.681 56.100 0.121 0.000 0.980 522 R CB 0.444 30.811 30.300 0.112 0.000 0.986 522 R HN 0.510 nan 8.270 nan 0.000 0.448 523 N N 2.695 121.515 118.700 0.199 0.000 2.018 523 N HA -0.261 4.479 4.740 -0.001 0.000 0.196 523 N C 1.689 177.327 175.510 0.215 0.000 1.043 523 N CA 2.050 55.294 53.050 0.323 0.000 0.856 523 N CB -0.554 38.026 38.487 0.156 0.000 1.042 523 N HN 0.703 nan 8.380 nan 0.000 0.423 524 A N 1.229 124.121 122.820 0.120 0.000 1.958 524 A HA -0.195 4.125 4.320 -0.001 0.000 0.221 524 A C 1.608 179.226 177.584 0.056 0.000 1.178 524 A CA 2.026 54.108 52.037 0.076 0.000 0.642 524 A CB -0.549 18.481 19.000 0.049 0.000 0.816 524 A HN 0.214 nan 8.150 nan 0.000 0.453 525 D N -0.799 119.630 120.400 0.049 0.000 2.312 525 D HA -0.030 4.610 4.640 -0.001 0.000 0.211 525 D C 1.572 177.864 176.300 -0.015 0.000 0.964 525 D CA 0.637 54.646 54.000 0.015 0.000 0.877 525 D CB 0.028 40.834 40.800 0.010 0.000 0.924 525 D HN 0.404 nan 8.370 nan 0.000 0.515 526 I N 0.485 121.046 120.570 -0.016 0.000 3.098 526 I HA 0.027 4.197 4.170 -0.001 0.000 0.241 526 I C 0.453 176.519 176.117 -0.084 0.000 1.081 526 I CA 0.098 61.325 61.300 -0.122 0.000 1.487 526 I CB -1.077 36.705 38.000 -0.363 0.000 1.366 526 I HN -0.099 nan 8.210 nan 0.000 0.463 527 E N 3.067 123.275 120.200 0.014 0.000 3.311 527 E HA -0.141 4.209 4.350 -0.001 0.000 0.264 527 E C 0.000 176.618 176.600 0.030 0.000 0.875 527 E CA 0.376 56.826 56.400 0.083 0.000 0.969 527 E CB -0.080 29.733 29.700 0.188 0.000 0.910 527 E HN 0.259 nan 8.360 nan 0.000 0.548 528 L N 1.378 122.610 121.223 0.015 0.000 3.730 528 L HA -0.288 4.052 4.340 -0.001 0.000 0.410 528 L C -0.091 176.771 176.870 -0.012 0.000 1.234 528 L CA 0.618 55.462 54.840 0.005 0.000 0.911 528 L CB -1.551 40.518 42.059 0.018 0.000 1.942 528 L HN 0.599 nan 8.230 nan 0.000 0.860 529 R N 1.110 121.590 120.500 -0.033 0.000 2.451 529 R HA 0.447 4.786 4.340 -0.001 0.000 0.307 529 R C 0.177 176.448 176.300 -0.048 0.000 0.965 529 R CA -0.873 55.203 56.100 -0.039 0.000 0.865 529 R CB 1.275 31.547 30.300 -0.047 0.000 1.174 529 R HN 0.049 nan 8.270 nan 0.000 0.455 530 K N 0.626 121.004 120.400 -0.037 0.000 3.330 530 K HA -0.124 4.196 4.320 -0.001 0.000 0.284 530 K C -0.174 176.406 176.600 -0.034 0.000 1.264 530 K CA 0.900 57.163 56.287 -0.039 0.000 0.832 530 K CB -1.774 30.696 32.500 -0.051 0.000 1.394 530 K HN 1.197 nan 8.250 nan 0.000 0.516 531 G N 0.456 109.242 108.800 -0.025 0.000 3.316 531 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.445 531 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.445 531 G C -0.536 174.354 174.900 -0.018 0.000 1.002 531 G CA 0.026 45.116 45.100 -0.017 0.000 0.818 531 G HN 0.154 nan 8.290 nan 0.000 0.404 532 E N 0.386 120.582 120.200 -0.007 0.000 2.456 532 E HA 0.824 5.174 4.350 -0.001 0.000 0.276 532 E C 0.468 177.080 176.600 0.020 0.000 0.981 532 E CA -0.168 56.233 56.400 0.001 0.000 0.814 532 E CB 1.875 31.572 29.700 -0.005 0.000 1.382 532 E HN 0.461 nan 8.360 nan 0.000 0.459 533 T N -0.965 113.611 114.554 0.037 0.000 3.286 533 T HA 0.072 4.421 4.350 -0.001 0.000 0.271 533 T C -0.633 174.110 174.700 0.072 0.000 0.847 533 T CA -0.295 61.831 62.100 0.044 0.000 0.826 533 T CB 0.464 69.351 68.868 0.031 0.000 1.250 533 T HN 0.153 nan 8.240 nan 0.000 0.686 534 D N 2.494 122.953 120.400 0.100 0.000 2.372 534 D HA 0.438 5.077 4.640 -0.001 0.000 0.243 534 D C 0.165 176.632 176.300 0.280 0.000 1.121 534 D CA -0.121 53.983 54.000 0.173 0.000 0.898 534 D CB 0.727 41.652 40.800 0.208 0.000 1.202 534 D HN 0.522 nan 8.370 nan 0.000 0.428 535 I N -2.520 118.172 120.570 0.204 0.000 2.608 535 I HA 0.574 4.743 4.170 -0.001 0.000 0.295 535 I C 0.999 176.901 176.117 -0.359 0.000 1.049 535 I CA -1.005 60.340 61.300 0.075 0.000 1.063 535 I CB 2.261 40.267 38.000 0.010 0.000 1.248 535 I HN 0.326 nan 8.210 nan 0.000 0.424 536 G N 4.298 112.549 108.800 -0.916 0.000 2.430 536 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.216 536 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.216 536 G C 0.867 175.455 174.900 -0.521 0.000 1.146 536 G CA -0.260 43.993 45.100 -1.411 0.000 0.793 536 G HN 0.692 nan 8.290 nan 0.000 0.537 537 R N 0.828 121.156 120.500 -0.286 0.000 2.485 537 R HA 0.076 4.415 4.340 -0.001 0.000 0.304 537 R C 0.579 176.820 176.300 -0.099 0.000 0.934 537 R CA 0.663 56.680 56.100 -0.139 0.000 1.102 537 R CB -0.056 30.195 30.300 -0.081 0.000 0.906 537 R HN 0.286 nan 8.270 nan 0.000 0.407 538 K N 1.172 121.538 120.400 -0.057 0.000 3.547 538 K HA -0.331 3.989 4.320 -0.001 0.000 0.309 538 K C -0.403 176.194 176.600 -0.006 0.000 1.324 538 K CA 1.655 57.928 56.287 -0.022 0.000 0.988 538 K CB -1.143 31.346 32.500 -0.018 0.000 1.261 538 K HN 0.763 nan 8.250 nan 0.000 0.444 539 N N 1.096 119.784 118.700 -0.020 0.000 3.301 539 N HA 0.062 4.802 4.740 -0.001 0.000 0.289 539 N C 0.460 176.103 175.510 0.221 0.000 1.343 539 N CA 0.330 53.421 53.050 0.069 0.000 1.136 539 N CB 0.471 38.955 38.487 -0.004 0.000 1.402 539 N HN 0.287 nan 8.380 nan 0.000 0.516 540 T N -2.106 112.541 114.554 0.156 0.000 3.132 540 T HA 0.223 4.573 4.350 -0.001 0.000 0.274 540 T C 0.542 175.230 174.700 -0.020 0.000 1.011 540 T CA -0.386 61.817 62.100 0.171 0.000 0.899 540 T CB 0.163 69.101 68.868 0.117 0.000 1.089 540 T HN 0.164 nan 8.240 nan 0.000 0.543 541 R N 1.482 121.982 120.500 -0.001 0.000 2.393 541 R HA 0.640 4.979 4.340 -0.001 0.000 0.310 541 R C -0.578 175.683 176.300 -0.064 0.000 0.968 541 R CA -0.473 55.578 56.100 -0.081 0.000 0.867 541 R CB 1.688 31.962 30.300 -0.042 0.000 1.124 541 R HN 0.321 nan 8.270 nan 0.000 0.450 542 V N 0.694 120.508 119.914 -0.166 0.000 3.156 542 V HA 0.733 4.852 4.120 -0.001 0.000 0.311 542 V C -0.944 175.084 176.094 -0.111 0.000 1.208 542 V CA -1.075 61.155 62.300 -0.117 0.000 1.063 542 V CB 2.333 33.975 31.823 -0.303 0.000 1.098 542 V HN 0.775 nan 8.190 nan 0.000 0.452 543 R N 0.354 120.791 120.500 -0.104 0.000 2.673 543 R HA 0.649 4.988 4.340 -0.001 0.000 0.281 543 R C -1.819 174.349 176.300 -0.220 0.000 0.991 543 R CA -0.828 55.193 56.100 -0.131 0.000 0.896 543 R CB 2.107 32.346 30.300 -0.101 0.000 1.201 543 R HN 0.711 nan 8.270 nan 0.000 0.457 544 L N 2.978 124.048 121.223 -0.255 0.000 2.319 544 L HA 0.257 4.597 4.340 -0.001 0.000 0.280 544 L C -0.634 175.834 176.870 -0.670 0.000 1.099 544 L CA 0.106 54.669 54.840 -0.461 0.000 0.828 544 L CB 1.516 43.343 42.059 -0.388 0.000 1.150 544 L HN 0.297 nan 8.230 nan 0.000 0.442 545 V N 5.105 124.462 119.914 -0.928 0.000 2.435 545 V HA 0.494 4.613 4.120 -0.001 0.000 0.290 545 V C -0.328 175.150 176.094 -1.025 0.000 1.030 545 V CA -0.586 61.130 62.300 -0.974 0.000 0.881 545 V CB 1.262 32.175 31.823 -1.516 0.000 0.983 545 V HN 0.396 nan 8.190 nan 0.000 0.445 546 F N 3.550 123.333 119.950 -0.279 0.000 2.577 546 F HA 0.908 5.434 4.527 -0.001 0.000 0.318 546 F C 0.231 175.965 175.800 -0.110 0.000 1.065 546 F CA -0.865 57.041 58.000 -0.157 0.000 0.929 546 F CB 2.177 41.104 39.000 -0.122 0.000 1.237 546 F HN 0.560 nan 8.300 nan 0.000 0.468 547 R N -0.030 120.544 120.500 0.125 0.000 2.634 547 R HA 0.815 5.155 4.340 -0.001 0.000 0.263 547 R C -2.329 173.896 176.300 -0.124 0.000 1.060 547 R CA -1.115 54.973 56.100 -0.021 0.000 0.898 547 R CB 1.482 31.764 30.300 -0.029 0.000 1.253 547 R HN 0.523 nan 8.270 nan 0.000 0.461 548 V N -1.422 118.341 119.914 -0.252 0.000 2.914 548 V HA 0.637 4.756 4.120 -0.001 0.000 0.314 548 V C -0.959 174.870 176.094 -0.441 0.000 1.084 548 V CA -1.032 61.103 62.300 -0.273 0.000 0.963 548 V CB 1.943 33.638 31.823 -0.213 0.000 1.025 548 V HN 0.920 nan 8.190 nan 0.000 0.432 549 H N 2.828 121.856 119.070 -0.069 0.000 2.792 549 H HA 0.637 5.193 4.556 -0.001 0.000 0.298 549 H C -0.575 174.701 175.328 -0.086 0.000 1.042 549 H CA -0.385 55.630 56.048 -0.055 0.000 1.300 549 H CB 1.341 31.088 29.762 -0.026 0.000 1.431 549 H HN 0.665 nan 8.280 nan 0.000 0.496 550 I N 5.708 126.255 120.570 -0.038 0.000 2.312 550 I HA 0.225 4.395 4.170 -0.001 0.000 0.291 550 I C -2.228 173.897 176.117 0.013 0.000 1.031 550 I CA -1.979 59.272 61.300 -0.083 0.000 1.293 550 I CB 1.001 38.799 38.000 -0.337 0.000 1.403 550 I HN 0.331 nan 8.210 nan 0.000 0.484 551 P HA 0.277 nan 4.420 nan 0.000 0.290 551 P C -1.070 176.281 177.300 0.086 0.000 1.276 551 P CA -0.441 62.700 63.100 0.069 0.000 0.808 551 P CB 1.294 33.032 31.700 0.063 0.000 0.966 552 E N 1.026 121.275 120.200 0.082 0.000 2.224 552 E HA 0.140 4.489 4.350 -0.001 0.000 0.265 552 E C 1.075 177.713 176.600 0.062 0.000 0.878 552 E CA -0.511 55.942 56.400 0.089 0.000 0.759 552 E CB 1.691 31.459 29.700 0.113 0.000 1.164 552 E HN 0.409 nan 8.360 nan 0.000 0.414 553 S N 1.643 117.374 115.700 0.052 0.000 2.413 553 S HA -0.255 4.215 4.470 -0.001 0.000 0.237 553 S C 1.677 176.297 174.600 0.034 0.000 1.044 553 S CA 1.882 60.104 58.200 0.037 0.000 1.024 553 S CB -0.506 62.711 63.200 0.029 0.000 0.829 553 S HN 0.496 nan 8.310 nan 0.000 0.475 554 S N 0.863 116.587 115.700 0.040 0.000 2.723 554 S HA 0.365 4.834 4.470 -0.001 0.000 0.231 554 S C 1.463 176.084 174.600 0.036 0.000 0.967 554 S CA 0.353 58.574 58.200 0.035 0.000 0.958 554 S CB -1.206 62.017 63.200 0.039 0.000 0.778 554 S HN 1.650 nan 8.310 nan 0.000 0.537 555 G N 0.992 109.814 108.800 0.037 0.000 2.176 555 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.252 555 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.252 555 G C -0.052 174.874 174.900 0.043 0.000 1.024 555 G CA 0.231 45.352 45.100 0.035 0.000 0.755 555 G HN 0.753 nan 8.290 nan 0.000 0.507 556 R N -0.592 119.940 120.500 0.054 0.000 2.589 556 R HA 0.768 5.107 4.340 -0.001 0.000 0.293 556 R C -0.216 176.129 176.300 0.074 0.000 0.963 556 R CA -0.971 55.168 56.100 0.065 0.000 0.905 556 R CB 0.781 31.124 30.300 0.072 0.000 1.144 556 R HN 0.166 nan 8.270 nan 0.000 0.459 557 I N 4.579 125.196 120.570 0.079 0.000 2.355 557 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 557 I C -0.722 175.457 176.117 0.104 0.000 0.999 557 I CA -0.968 60.385 61.300 0.088 0.000 1.163 557 I CB 2.036 40.087 38.000 0.085 0.000 1.316 557 I HN 0.314 nan 8.210 nan 0.000 0.454 558 V N 5.411 125.375 119.914 0.084 0.000 2.364 558 V HA 0.283 4.403 4.120 -0.001 0.000 0.272 558 V C 0.173 176.298 176.094 0.051 0.000 1.036 558 V CA -0.301 62.045 62.300 0.076 0.000 0.880 558 V CB 1.131 32.994 31.823 0.067 0.000 0.991 558 V HN 0.706 nan 8.190 nan 0.000 0.460 559 S N 6.430 122.183 115.700 0.088 0.000 2.448 559 S HA 0.648 5.117 4.470 -0.001 0.000 0.320 559 S C -0.566 174.028 174.600 -0.010 0.000 1.071 559 S CA -0.466 57.759 58.200 0.041 0.000 1.113 559 S CB 0.892 64.213 63.200 0.202 0.000 0.972 559 S HN 0.399 nan 8.310 nan 0.000 0.465 560 L N 3.250 124.419 121.223 -0.090 0.000 2.329 560 L HA 0.580 4.919 4.340 -0.001 0.000 0.279 560 L C -0.008 176.829 176.870 -0.054 0.000 1.014 560 L CA -0.123 54.690 54.840 -0.046 0.000 0.814 560 L CB 1.553 43.584 42.059 -0.045 0.000 1.257 560 L HN 0.660 nan 8.230 nan 0.000 0.424 561 Q N 1.165 120.964 119.800 -0.001 0.000 2.323 561 Q HA 0.584 4.924 4.340 -0.001 0.000 0.271 561 Q C -1.341 174.675 176.000 0.027 0.000 1.048 561 Q CA -0.415 55.399 55.803 0.019 0.000 0.792 561 Q CB 2.107 30.876 28.738 0.052 0.000 1.280 561 Q HN 0.632 nan 8.270 nan 0.000 0.441 562 T N 1.853 116.435 114.554 0.046 0.000 2.840 562 T HA 0.780 5.130 4.350 -0.001 0.000 0.287 562 T C -1.339 173.410 174.700 0.082 0.000 0.991 562 T CA -0.251 61.887 62.100 0.062 0.000 0.964 562 T CB 1.088 69.992 68.868 0.060 0.000 0.954 562 T HN 0.623 nan 8.240 nan 0.000 0.438 563 A N 3.908 126.742 122.820 0.024 0.000 2.305 563 A HA 0.745 5.064 4.320 -0.001 0.000 0.322 563 A C 0.718 178.316 177.584 0.024 0.000 1.187 563 A CA -0.544 51.476 52.037 -0.027 0.000 0.825 563 A CB 0.748 19.709 19.000 -0.065 0.000 1.164 563 A HN 1.162 nan 8.150 nan 0.000 0.498 564 S N 2.644 118.358 115.700 0.023 0.000 2.626 564 S HA 0.208 4.678 4.470 -0.001 0.000 0.257 564 S C 0.236 174.842 174.600 0.010 0.000 1.288 564 S CA -0.314 57.920 58.200 0.055 0.000 0.980 564 S CB -0.063 63.186 63.200 0.082 0.000 0.975 564 S HN 0.741 nan 8.310 nan 0.000 0.577 565 N N 1.570 120.281 118.700 0.019 0.000 2.415 565 N HA 0.299 5.038 4.740 -0.001 0.000 0.248 565 N C -2.677 172.826 175.510 -0.012 0.000 1.271 565 N CA -1.013 52.042 53.050 0.008 0.000 0.913 565 N CB 0.046 38.545 38.487 0.019 0.000 1.129 565 N HN 0.479 nan 8.380 nan 0.000 0.444 566 P HA 0.050 nan 4.420 nan 0.000 0.266 566 P C -0.788 176.481 177.300 -0.051 0.000 1.195 566 P CA 0.631 63.709 63.100 -0.037 0.000 0.768 566 P CB 0.525 32.210 31.700 -0.026 0.000 0.838 567 I N 1.351 121.867 120.570 -0.091 0.000 2.545 567 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 567 I C 0.242 176.243 176.117 -0.194 0.000 1.040 567 I CA -0.992 60.237 61.300 -0.117 0.000 1.068 567 I CB 2.092 40.028 38.000 -0.106 0.000 1.251 567 I HN 0.205 nan 8.210 nan 0.000 0.424 568 E N 4.002 124.018 120.200 -0.306 0.000 2.200 568 E HA 0.277 4.627 4.350 -0.001 0.000 0.283 568 E C -0.456 175.978 176.600 -0.277 0.000 1.015 568 E CA -0.214 55.954 56.400 -0.387 0.000 0.819 568 E CB 1.286 30.518 29.700 -0.780 0.000 1.081 568 E HN 0.677 nan 8.360 nan 0.000 0.397 569 C N 2.993 122.184 119.300 -0.182 0.000 3.019 569 C HA 0.228 4.687 4.460 -0.001 0.000 0.295 569 C C 0.688 175.698 174.990 0.034 0.000 1.256 569 C CA 0.432 59.404 59.018 -0.077 0.000 1.706 569 C CB -0.831 26.778 27.740 -0.217 0.000 2.153 569 C HN 0.781 nan 8.230 nan 0.000 0.618 570 S N 1.012 116.730 115.700 0.029 0.000 2.585 570 S HA 0.187 4.656 4.470 -0.001 0.000 0.273 570 S C -0.296 174.349 174.600 0.075 0.000 1.339 570 S CA -0.110 58.136 58.200 0.076 0.000 1.028 570 S CB 0.405 63.642 63.200 0.062 0.000 0.906 570 S HN 0.607 nan 8.310 nan 0.000 0.528 571 Q N 1.621 121.472 119.800 0.086 0.000 2.300 571 Q HA 0.071 4.410 4.340 -0.001 0.000 0.280 571 Q C 0.323 176.355 176.000 0.053 0.000 1.033 571 Q CA -0.172 55.671 55.803 0.067 0.000 0.903 571 Q CB 0.455 29.229 28.738 0.059 0.000 1.195 571 Q HN 0.725 nan 8.270 nan 0.000 0.386 572 R N 2.252 122.782 120.500 0.049 0.000 2.738 572 R HA 0.095 4.435 4.340 -0.001 0.000 0.268 572 R C -0.456 175.830 176.300 -0.023 0.000 1.062 572 R CA -0.128 55.993 56.100 0.036 0.000 1.158 572 R CB 0.629 30.939 30.300 0.015 0.000 1.046 572 R HN 0.722 nan 8.270 nan 0.000 0.493 573 S N 1.279 116.963 115.700 -0.026 0.000 2.558 573 S HA 0.089 4.559 4.470 -0.001 0.000 0.287 573 S C -0.005 174.519 174.600 -0.127 0.000 1.321 573 S CA -0.061 58.109 58.200 -0.049 0.000 1.048 573 S CB 0.979 64.162 63.200 -0.028 0.000 0.844 573 S HN 0.678 nan 8.310 nan 0.000 0.512 574 A N 3.306 126.058 122.820 -0.113 0.000 2.346 574 A HA 0.347 4.666 4.320 -0.001 0.000 0.252 574 A C 0.097 177.583 177.584 -0.162 0.000 1.089 574 A CA -0.445 51.488 52.037 -0.173 0.000 0.797 574 A CB 0.016 18.974 19.000 -0.070 0.000 1.047 574 A HN 0.857 nan 8.150 nan 0.000 0.494 575 H N 1.028 120.105 119.070 0.013 0.000 2.683 575 H HA 0.190 4.746 4.556 -0.001 0.000 0.339 575 H C 0.158 175.492 175.328 0.011 0.000 1.081 575 H CA 0.355 56.412 56.048 0.016 0.000 1.432 575 H CB 0.551 30.326 29.762 0.020 0.000 1.462 575 H HN 0.689 nan 8.280 nan 0.000 0.557 576 E N 1.702 121.983 120.200 0.136 0.000 2.292 576 E HA 0.282 4.631 4.350 -0.001 0.000 0.258 576 E C 0.045 176.683 176.600 0.063 0.000 1.115 576 E CA -0.885 55.556 56.400 0.068 0.000 0.929 576 E CB 1.398 31.119 29.700 0.036 0.000 1.161 576 E HN 0.331 nan 8.360 nan 0.000 0.453 577 L N 3.565 124.805 121.223 0.028 0.000 2.315 577 L HA 0.215 4.555 4.340 -0.001 0.000 0.283 577 L C -1.994 174.881 176.870 0.009 0.000 1.089 577 L CA -1.861 52.990 54.840 0.018 0.000 0.833 577 L CB 0.425 42.484 42.059 0.000 0.000 1.170 577 L HN 0.188 nan 8.230 nan 0.000 0.442 578 P HA 0.117 nan 4.420 nan 0.000 0.271 578 P C -1.083 176.244 177.300 0.046 0.000 1.216 578 P CA -0.062 63.081 63.100 0.072 0.000 0.771 578 P CB 0.902 32.751 31.700 0.249 0.000 0.864 579 M N 2.471 122.025 119.600 -0.077 0.000 2.321 579 M HA 0.394 4.874 4.480 -0.001 0.000 0.315 579 M C -0.660 175.659 176.300 0.033 0.000 1.052 579 M CA -1.119 54.159 55.300 -0.036 0.000 0.936 579 M CB 2.486 35.031 32.600 -0.091 0.000 1.639 579 M HN -0.037 nan 8.290 nan 0.000 0.433 580 V N 3.205 123.190 119.914 0.119 0.000 2.313 580 V HA 0.216 4.335 4.120 -0.001 0.000 0.278 580 V C 0.395 176.549 176.094 0.101 0.000 1.017 580 V CA -0.196 62.221 62.300 0.194 0.000 0.823 580 V CB 0.931 32.869 31.823 0.191 0.000 1.010 580 V HN 0.926 nan 8.190 nan 0.000 0.443 581 E N 3.255 123.514 120.200 0.099 0.000 2.162 581 E HA 0.232 4.582 4.350 -0.001 0.000 0.193 581 E C 0.818 177.461 176.600 0.071 0.000 0.953 581 E CA 0.137 56.573 56.400 0.060 0.000 0.849 581 E CB 0.741 30.462 29.700 0.035 0.000 0.810 581 E HN 0.399 nan 8.360 nan 0.000 0.470 582 R N 0.699 121.255 120.500 0.093 0.000 2.912 582 R HA 0.322 4.661 4.340 -0.001 0.000 0.262 582 R C -1.285 175.079 176.300 0.107 0.000 1.057 582 R CA -0.423 55.727 56.100 0.084 0.000 0.981 582 R CB 2.070 32.406 30.300 0.060 0.000 1.201 582 R HN 0.084 nan 8.270 nan 0.000 0.484 583 Q N 0.362 120.221 119.800 0.099 0.000 2.327 583 Q HA 0.180 4.519 4.340 -0.001 0.000 0.265 583 Q C -0.935 175.111 176.000 0.078 0.000 0.993 583 Q CA -0.676 55.193 55.803 0.109 0.000 0.885 583 Q CB 1.718 30.584 28.738 0.214 0.000 1.379 583 Q HN 0.584 nan 8.270 nan 0.000 0.408 584 D N 1.489 121.911 120.400 0.037 0.000 2.340 584 D HA 0.089 4.729 4.640 -0.001 0.000 0.220 584 D C -0.504 175.829 176.300 0.056 0.000 1.039 584 D CA 0.275 54.292 54.000 0.028 0.000 0.866 584 D CB 0.547 41.338 40.800 -0.015 0.000 0.913 584 D HN 0.435 nan 8.370 nan 0.000 0.523 585 T N -0.211 114.409 114.554 0.111 0.000 2.952 585 T HA 0.268 4.618 4.350 -0.001 0.000 0.305 585 T C -0.402 174.449 174.700 0.252 0.000 1.064 585 T CA -0.741 61.459 62.100 0.167 0.000 1.008 585 T CB 2.329 71.331 68.868 0.222 0.000 1.078 585 T HN -0.157 nan 8.240 nan 0.000 0.459 586 D N 0.949 121.402 120.400 0.089 0.000 2.479 586 D HA 0.188 4.827 4.640 -0.001 0.000 0.216 586 D C 0.713 176.601 176.300 -0.686 0.000 1.110 586 D CA 0.214 54.180 54.000 -0.056 0.000 0.841 586 D CB 0.917 41.697 40.800 -0.033 0.000 1.040 586 D HN 0.624 nan 8.370 nan 0.000 0.505 587 S N -0.284 115.020 115.700 -0.660 0.000 2.636 587 S HA 0.648 5.118 4.470 -0.001 0.000 0.266 587 S C -0.714 173.759 174.600 -0.212 0.000 1.147 587 S CA -0.743 56.911 58.200 -0.909 0.000 0.815 587 S CB 2.303 65.322 63.200 -0.302 0.000 1.119 587 S HN 0.340 nan 8.310 nan 0.000 0.470 588 C N -0.308 118.989 119.300 -0.006 0.000 3.167 588 C HA 0.618 5.078 4.460 -0.001 0.000 0.348 588 C C -1.143 173.998 174.990 0.252 0.000 1.394 588 C CA -1.252 57.864 59.018 0.163 0.000 1.204 588 C CB -0.724 27.184 27.740 0.281 0.000 1.467 588 C HN 1.154 nan 8.230 nan 0.000 0.446 589 L N 1.914 123.270 121.223 0.221 0.000 2.473 589 L HA 0.290 4.630 4.340 -0.001 0.000 0.268 589 L C 2.030 179.039 176.870 0.232 0.000 1.215 589 L CA 0.099 55.047 54.840 0.181 0.000 0.823 589 L CB 0.659 42.800 42.059 0.138 0.000 1.099 589 L HN 0.855 nan 8.230 nan 0.000 0.483 590 V N -1.054 118.866 119.914 0.010 0.000 2.453 590 V HA -0.345 3.774 4.120 -0.001 0.000 0.252 590 V C 1.836 177.888 176.094 -0.070 0.000 1.068 590 V CA 1.636 63.865 62.300 -0.118 0.000 1.070 590 V CB -1.428 30.224 31.823 -0.285 0.000 0.664 590 V HN 0.684 nan 8.190 nan 0.000 0.461 591 Y N 2.382 122.711 120.300 0.049 0.000 2.274 591 Y HA 0.297 4.847 4.550 -0.001 0.000 0.290 591 Y C 2.141 178.080 175.900 0.064 0.000 1.145 591 Y CA 0.673 58.789 58.100 0.028 0.000 1.203 591 Y CB -1.260 37.214 38.460 0.024 0.000 0.984 591 Y HN 0.546 nan 8.280 nan 0.000 0.533 592 G N -0.700 108.285 108.800 0.308 0.000 2.575 592 G HA2 0.004 3.964 3.960 -0.001 0.000 0.267 592 G HA3 0.004 3.964 3.960 -0.001 0.000 0.267 592 G C 1.070 176.069 174.900 0.165 0.000 1.264 592 G CA 0.591 45.854 45.100 0.271 0.000 0.935 592 G HN 1.297 nan 8.290 nan 0.000 0.568 593 G N -3.144 105.700 108.800 0.075 0.000 2.234 593 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.235 593 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.235 593 G C 0.508 175.422 174.900 0.025 0.000 0.997 593 G CA 1.469 46.591 45.100 0.036 0.000 0.623 593 G HN 1.344 nan 8.290 nan 0.000 0.514 594 Q N 0.479 120.305 119.800 0.043 0.000 2.396 594 Q HA 0.479 4.819 4.340 -0.001 0.000 0.221 594 Q C 0.333 176.335 176.000 0.004 0.000 1.025 594 Q CA -0.134 55.691 55.803 0.038 0.000 0.946 594 Q CB 0.544 29.325 28.738 0.072 0.000 1.224 594 Q HN 0.647 nan 8.270 nan 0.000 0.539 595 Q N 0.695 120.504 119.800 0.015 0.000 2.230 595 Q HA 0.569 4.909 4.340 -0.001 0.000 0.253 595 Q C -1.248 174.741 176.000 -0.019 0.000 0.919 595 Q CA -0.282 55.524 55.803 0.006 0.000 0.908 595 Q CB 1.235 30.006 28.738 0.056 0.000 1.245 595 Q HN 0.644 nan 8.270 nan 0.000 0.437 596 M N 4.539 124.095 119.600 -0.073 0.000 2.464 596 M HA 0.529 5.009 4.480 -0.001 0.000 0.308 596 M C -1.843 174.335 176.300 -0.204 0.000 1.127 596 M CA -0.643 54.592 55.300 -0.109 0.000 0.913 596 M CB 1.601 34.112 32.600 -0.148 0.000 1.689 596 M HN 0.651 nan 8.290 nan 0.000 0.445 597 I N 4.801 125.229 120.570 -0.237 0.000 2.378 597 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 597 I C -1.370 174.612 176.117 -0.225 0.000 0.992 597 I CA -0.988 60.069 61.300 -0.404 0.000 1.154 597 I CB 1.795 39.478 38.000 -0.529 0.000 1.315 597 I HN 0.531 nan 8.210 nan 0.000 0.448 598 L N 5.961 127.048 121.223 -0.226 0.000 2.265 598 L HA 0.373 4.712 4.340 -0.001 0.000 0.289 598 L C 0.142 177.069 176.870 0.095 0.000 1.033 598 L CA -0.061 54.746 54.840 -0.054 0.000 0.814 598 L CB 1.326 43.313 42.059 -0.120 0.000 1.203 598 L HN 0.511 nan 8.230 nan 0.000 0.423 599 T N 2.621 117.265 114.554 0.150 0.000 2.771 599 T HA 0.779 5.128 4.350 -0.001 0.000 0.291 599 T C 0.498 175.358 174.700 0.267 0.000 0.954 599 T CA -0.208 62.008 62.100 0.194 0.000 1.045 599 T CB 1.370 70.294 68.868 0.092 0.000 0.917 599 T HN 0.822 nan 8.240 nan 0.000 0.484 600 G N 2.046 110.995 108.800 0.250 0.000 2.694 600 G HA2 0.596 4.555 3.960 -0.001 0.000 0.246 600 G HA3 0.596 4.555 3.960 -0.001 0.000 0.246 600 G C -1.917 172.716 174.900 -0.445 0.000 1.205 600 G CA -0.629 44.409 45.100 -0.103 0.000 0.891 600 G HN 0.562 nan 8.290 nan 0.000 0.515 601 Q N -0.228 119.123 119.800 -0.749 0.000 2.377 601 Q HA 0.425 4.765 4.340 -0.001 0.000 0.279 601 Q C -0.934 174.691 176.000 -0.625 0.000 1.049 601 Q CA -0.907 54.572 55.803 -0.541 0.000 0.825 601 Q CB 2.166 30.751 28.738 -0.255 0.000 1.401 601 Q HN 0.551 nan 8.270 nan 0.000 0.404 602 N N 0.532 119.009 118.700 -0.371 0.000 2.780 602 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 602 N C -1.280 174.176 175.510 -0.090 0.000 1.102 602 N CA 0.890 53.830 53.050 -0.183 0.000 0.697 602 N CB -1.219 37.203 38.487 -0.108 0.000 1.028 602 N HN 0.320 nan 8.380 nan 0.000 0.554 603 F N 0.774 120.750 119.950 0.043 0.000 2.370 603 F HA 0.629 5.155 4.527 -0.001 0.000 0.324 603 F C 1.753 177.581 175.800 0.047 0.000 1.116 603 F CA -0.351 57.677 58.000 0.047 0.000 1.123 603 F CB 1.046 40.079 39.000 0.054 0.000 1.238 603 F HN 0.122 nan 8.300 nan 0.000 0.536 604 T N -3.247 111.462 114.554 0.258 0.000 2.618 604 T HA 0.332 4.681 4.350 -0.001 0.000 0.293 604 T C 0.638 175.400 174.700 0.104 0.000 1.093 604 T CA 0.061 62.251 62.100 0.150 0.000 1.061 604 T CB 0.885 69.828 68.868 0.125 0.000 1.498 604 T HN 0.427 nan 8.240 nan 0.000 0.494 605 S N -0.535 115.207 115.700 0.070 0.000 2.470 605 S HA 0.083 4.553 4.470 -0.001 0.000 0.225 605 S C 1.175 175.792 174.600 0.029 0.000 1.006 605 S CA 0.145 58.369 58.200 0.040 0.000 0.934 605 S CB -0.422 62.794 63.200 0.027 0.000 0.778 605 S HN 0.678 nan 8.310 nan 0.000 0.517 606 E N 1.836 122.060 120.200 0.040 0.000 2.474 606 E HA 0.215 4.565 4.350 -0.001 0.000 0.194 606 E C -0.151 176.443 176.600 -0.010 0.000 1.041 606 E CA -0.063 56.346 56.400 0.016 0.000 0.874 606 E CB 0.220 29.943 29.700 0.038 0.000 0.914 606 E HN 0.409 nan 8.360 nan 0.000 0.498 607 S N 1.686 117.398 115.700 0.020 0.000 2.552 607 S HA 0.072 4.542 4.470 -0.001 0.000 0.289 607 S C 0.269 174.864 174.600 -0.009 0.000 1.304 607 S CA 0.577 58.791 58.200 0.024 0.000 1.063 607 S CB 0.794 64.033 63.200 0.065 0.000 0.848 607 S HN 0.077 nan 8.310 nan 0.000 0.499 608 K N 1.362 121.759 120.400 -0.005 0.000 2.328 608 K HA 0.660 4.980 4.320 -0.001 0.000 0.246 608 K C -1.395 175.190 176.600 -0.025 0.000 0.955 608 K CA -0.808 55.468 56.287 -0.019 0.000 0.817 608 K CB 1.976 34.469 32.500 -0.012 0.000 1.208 608 K HN 0.309 nan 8.250 nan 0.000 0.432 609 V N 2.579 122.456 119.914 -0.062 0.000 2.443 609 V HA 0.286 4.405 4.120 -0.001 0.000 0.293 609 V C -0.674 175.341 176.094 -0.132 0.000 1.021 609 V CA -0.894 61.353 62.300 -0.088 0.000 0.848 609 V CB 1.607 33.379 31.823 -0.085 0.000 0.998 609 V HN 0.445 nan 8.190 nan 0.000 0.424 610 V N 5.083 124.777 119.914 -0.366 0.000 2.547 610 V HA 0.558 4.677 4.120 -0.001 0.000 0.299 610 V C -0.698 175.144 176.094 -0.420 0.000 1.040 610 V CA -0.588 61.433 62.300 -0.465 0.000 0.913 610 V CB 1.826 33.154 31.823 -0.825 0.000 0.992 610 V HN 0.636 nan 8.190 nan 0.000 0.449 611 F N 2.698 122.401 119.950 -0.411 0.000 2.467 611 F HA 0.678 5.205 4.527 -0.001 0.000 0.336 611 F C 0.595 176.146 175.800 -0.415 0.000 1.123 611 F CA -0.262 57.578 58.000 -0.266 0.000 0.964 611 F CB 2.133 41.000 39.000 -0.220 0.000 1.136 611 F HN 0.656 nan 8.300 nan 0.000 0.447 612 T N -0.160 114.410 114.554 0.026 0.000 2.864 612 T HA 0.648 4.998 4.350 -0.001 0.000 0.289 612 T C -1.102 173.879 174.700 0.468 0.000 1.082 612 T CA -0.896 61.289 62.100 0.142 0.000 1.009 612 T CB 2.421 71.358 68.868 0.114 0.000 1.234 612 T HN 0.532 nan 8.240 nan 0.000 0.526 613 E N 0.365 120.848 120.200 0.471 0.000 2.290 613 E HA 0.399 4.749 4.350 -0.001 0.000 0.274 613 E C -1.147 175.616 176.600 0.272 0.000 0.889 613 E CA -0.890 55.772 56.400 0.437 0.000 0.760 613 E CB 1.518 31.534 29.700 0.528 0.000 1.206 613 E HN 0.386 nan 8.360 nan 0.000 0.419 614 K N 1.314 121.838 120.400 0.208 0.000 2.166 614 K HA 0.428 4.748 4.320 -0.001 0.000 0.245 614 K C 0.083 176.757 176.600 0.124 0.000 0.967 614 K CA -0.537 55.838 56.287 0.146 0.000 0.863 614 K CB 1.689 34.259 32.500 0.118 0.000 1.107 614 K HN 0.673 nan 8.250 nan 0.000 0.436 615 T N -2.647 111.964 114.554 0.095 0.000 2.912 615 T HA 0.176 4.526 4.350 -0.001 0.000 0.280 615 T C 1.176 175.912 174.700 0.061 0.000 0.989 615 T CA -0.539 61.606 62.100 0.075 0.000 0.995 615 T CB 0.777 69.683 68.868 0.063 0.000 1.077 615 T HN 0.424 nan 8.240 nan 0.000 0.531 616 T N 1.179 115.762 114.554 0.048 0.000 2.869 616 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 616 T C 0.957 175.678 174.700 0.035 0.000 1.082 616 T CA 1.987 64.110 62.100 0.038 0.000 1.123 616 T CB -0.563 68.322 68.868 0.028 0.000 0.856 616 T HN 0.746 nan 8.240 nan 0.000 0.499 617 D N 0.342 120.764 120.400 0.036 0.000 2.106 617 D HA 0.279 4.919 4.640 -0.001 0.000 0.203 617 D C 1.825 178.146 176.300 0.035 0.000 0.977 617 D CA 1.241 55.261 54.000 0.032 0.000 0.844 617 D CB -0.146 40.673 40.800 0.031 0.000 1.002 617 D HN 0.465 nan 8.370 nan 0.000 0.461 618 G N -0.671 108.155 108.800 0.044 0.000 3.288 618 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 618 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 618 G C -0.077 174.855 174.900 0.053 0.000 0.944 618 G CA -0.500 44.628 45.100 0.047 0.000 0.854 618 G HN 0.168 nan 8.290 nan 0.000 0.632 619 Q N 1.782 121.614 119.800 0.054 0.000 2.263 619 Q HA 0.406 4.746 4.340 -0.001 0.000 0.270 619 Q C 0.558 176.606 176.000 0.079 0.000 1.104 619 Q CA 0.159 55.997 55.803 0.058 0.000 0.909 619 Q CB 0.278 29.047 28.738 0.052 0.000 1.214 619 Q HN 0.512 nan 8.270 nan 0.000 0.400 620 Q N 4.293 124.143 119.800 0.084 0.000 2.297 620 Q HA 0.143 4.483 4.340 -0.001 0.000 0.267 620 Q C 0.178 176.253 176.000 0.125 0.000 1.006 620 Q CA 0.024 55.895 55.803 0.114 0.000 0.896 620 Q CB 0.486 29.287 28.738 0.104 0.000 1.186 620 Q HN 0.910 nan 8.270 nan 0.000 0.392 621 I N 1.046 121.718 120.570 0.170 0.000 4.154 621 I HA 0.483 4.653 4.170 -0.001 0.000 0.334 621 I C -0.755 175.530 176.117 0.281 0.000 1.371 621 I CA -0.556 60.849 61.300 0.174 0.000 1.110 621 I CB 0.412 38.496 38.000 0.140 0.000 1.085 621 I HN 0.505 nan 8.210 nan 0.000 0.398 622 W N 1.930 123.262 121.300 0.053 0.000 3.573 622 W HA 0.569 5.229 4.660 -0.001 0.000 0.306 622 W C -1.869 174.691 176.519 0.068 0.000 1.227 622 W CA -0.672 56.696 57.345 0.040 0.000 1.212 622 W CB 1.325 30.805 29.460 0.033 0.000 1.331 622 W HN 0.020 nan 8.180 nan 0.000 0.524 623 E N 5.359 125.271 120.200 -0.480 0.000 2.278 623 E HA 0.600 4.949 4.350 -0.001 0.000 0.272 623 E C -1.735 174.420 176.600 -0.742 0.000 0.890 623 E CA -0.868 55.214 56.400 -0.530 0.000 0.770 623 E CB 1.633 31.218 29.700 -0.193 0.000 1.212 623 E HN 0.413 nan 8.360 nan 0.000 0.415 624 M N 3.523 122.652 119.600 -0.784 0.000 2.322 624 M HA 0.284 4.764 4.480 -0.001 0.000 0.285 624 M C -1.694 174.415 176.300 -0.317 0.000 1.119 624 M CA -0.445 54.530 55.300 -0.543 0.000 0.953 624 M CB 1.956 34.151 32.600 -0.675 0.000 1.701 624 M HN 0.464 nan 8.290 nan 0.000 0.479 625 E N 2.716 122.799 120.200 -0.195 0.000 2.313 625 E HA 0.749 5.099 4.350 -0.001 0.000 0.272 625 E C -1.245 175.284 176.600 -0.120 0.000 1.038 625 E CA -0.416 55.905 56.400 -0.132 0.000 0.863 625 E CB 1.141 30.782 29.700 -0.100 0.000 1.060 625 E HN 0.817 nan 8.360 nan 0.000 0.402 626 A N 3.326 126.094 122.820 -0.086 0.000 2.288 626 A HA 0.331 4.651 4.320 -0.001 0.000 0.320 626 A C -0.275 177.252 177.584 -0.094 0.000 1.217 626 A CA -0.638 51.325 52.037 -0.123 0.000 0.840 626 A CB 1.226 20.156 19.000 -0.118 0.000 1.179 626 A HN 0.651 nan 8.150 nan 0.000 0.504 627 T N 2.263 116.762 114.554 -0.092 0.000 2.867 627 T HA 0.305 4.654 4.350 -0.001 0.000 0.297 627 T C 0.338 175.003 174.700 -0.059 0.000 0.989 627 T CA 0.354 62.414 62.100 -0.067 0.000 1.159 627 T CB 0.056 68.890 68.868 -0.056 0.000 0.928 627 T HN 0.406 nan 8.240 nan 0.000 0.538 628 V N 2.236 122.122 119.914 -0.047 0.000 2.539 628 V HA 0.473 4.593 4.120 -0.001 0.000 0.292 628 V C 0.719 176.802 176.094 -0.019 0.000 1.045 628 V CA -0.704 61.576 62.300 -0.033 0.000 0.945 628 V CB 1.534 33.333 31.823 -0.041 0.000 0.993 628 V HN 1.025 nan 8.190 nan 0.000 0.464 629 D N 2.893 123.296 120.400 0.005 0.000 2.494 629 D HA 0.483 5.123 4.640 -0.001 0.000 0.217 629 D C 1.007 177.274 176.300 -0.055 0.000 1.153 629 D CA 0.184 54.164 54.000 -0.034 0.000 0.954 629 D CB 0.936 41.703 40.800 -0.055 0.000 1.034 629 D HN 0.838 nan 8.370 nan 0.000 0.518 630 K N -0.466 119.907 120.400 -0.045 0.000 2.211 630 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 630 K C 2.034 178.596 176.600 -0.064 0.000 1.047 630 K CA 1.903 58.167 56.287 -0.038 0.000 0.935 630 K CB -1.270 31.213 32.500 -0.028 0.000 0.728 630 K HN 0.749 nan 8.250 nan 0.000 0.452 631 D N -0.453 119.893 120.400 -0.090 0.000 2.310 631 D HA 0.081 4.720 4.640 -0.001 0.000 0.212 631 D C 2.121 178.316 176.300 -0.175 0.000 0.965 631 D CA 2.069 56.004 54.000 -0.108 0.000 0.879 631 D CB -0.416 40.325 40.800 -0.099 0.000 0.921 631 D HN 0.681 nan 8.370 nan 0.000 0.510 632 K N -0.862 119.371 120.400 -0.277 0.000 2.424 632 K HA 0.691 5.010 4.320 -0.001 0.000 0.198 632 K C 1.666 178.031 176.600 -0.391 0.000 1.190 632 K CA 0.949 56.925 56.287 -0.519 0.000 0.935 632 K CB -0.650 31.198 32.500 -1.087 0.000 1.087 632 K HN 0.880 nan 8.250 nan 0.000 0.524 633 S N 1.039 116.660 115.700 -0.132 0.000 2.563 633 S HA 0.470 4.940 4.470 -0.001 0.000 0.294 633 S C 0.575 175.258 174.600 0.139 0.000 1.279 633 S CA 0.535 58.837 58.200 0.169 0.000 1.069 633 S CB -0.409 62.862 63.200 0.117 0.000 0.828 633 S HN 1.070 nan 8.310 nan 0.000 0.497 634 Q N 2.929 122.868 119.800 0.231 0.000 2.572 634 Q HA 0.782 5.121 4.340 -0.001 0.000 0.284 634 Q C -2.200 173.955 176.000 0.258 0.000 1.091 634 Q CA -0.901 55.018 55.803 0.194 0.000 0.840 634 Q CB -0.254 28.593 28.738 0.182 0.000 1.433 634 Q HN 0.552 nan 8.270 nan 0.000 0.471 635 P HA -0.146 nan 4.420 nan 0.000 0.222 635 P C 0.037 177.425 177.300 0.147 0.000 1.147 635 P CA 1.777 64.981 63.100 0.173 0.000 0.790 635 P CB 0.338 32.086 31.700 0.078 0.000 0.780 636 N N -1.747 117.073 118.700 0.200 0.000 2.170 636 N HA 0.135 4.875 4.740 -0.001 0.000 0.222 636 N C 0.128 175.879 175.510 0.401 0.000 1.218 636 N CA -0.080 53.053 53.050 0.139 0.000 0.889 636 N CB 0.054 38.568 38.487 0.045 0.000 1.083 636 N HN 0.140 nan 8.380 nan 0.000 0.520 637 M N 1.014 120.915 119.600 0.501 0.000 2.213 637 M HA 0.337 4.816 4.480 -0.001 0.000 0.286 637 M C -1.834 174.555 176.300 0.148 0.000 1.008 637 M CA -0.696 54.778 55.300 0.291 0.000 0.937 637 M CB 2.837 35.563 32.600 0.210 0.000 1.600 637 M HN -0.114 nan 8.290 nan 0.000 0.450 638 L N 3.965 125.044 121.223 -0.240 0.000 2.319 638 L HA 0.624 4.963 4.340 -0.001 0.000 0.281 638 L C -1.464 175.266 176.870 -0.234 0.000 1.005 638 L CA -0.042 54.595 54.840 -0.337 0.000 0.828 638 L CB 0.927 42.429 42.059 -0.929 0.000 1.227 638 L HN 0.414 nan 8.230 nan 0.000 0.415 639 F N 4.616 124.475 119.950 -0.152 0.000 2.410 639 F HA 0.598 5.125 4.527 -0.000 0.000 0.348 639 F C 0.198 175.916 175.800 -0.135 0.000 1.106 639 F CA -0.452 57.481 58.000 -0.112 0.000 1.163 639 F CB 1.278 40.236 39.000 -0.070 0.000 1.129 639 F HN 0.080 nan 8.300 nan 0.000 0.516 640 V N 2.448 122.341 119.914 -0.034 0.000 2.841 640 V HA 0.309 4.429 4.120 -0.001 0.000 0.310 640 V C -0.544 175.493 176.094 -0.095 0.000 1.090 640 V CA -1.187 61.060 62.300 -0.090 0.000 0.930 640 V CB 2.052 33.766 31.823 -0.182 0.000 1.014 640 V HN 0.674 nan 8.190 nan 0.000 0.425 641 E N 3.288 123.428 120.200 -0.100 0.000 2.115 641 E HA 0.446 4.796 4.350 -0.001 0.000 0.282 641 E C -0.790 175.689 176.600 -0.203 0.000 0.987 641 E CA -0.609 55.726 56.400 -0.108 0.000 0.797 641 E CB 1.071 30.726 29.700 -0.074 0.000 1.086 641 E HN 0.606 nan 8.360 nan 0.000 0.397 642 I N 7.290 127.720 120.570 -0.235 0.000 2.668 642 I HA 0.019 4.189 4.170 -0.001 0.000 0.285 642 I C -1.994 173.955 176.117 -0.280 0.000 1.168 642 I CA -1.380 59.672 61.300 -0.414 0.000 1.424 642 I CB 0.405 38.212 38.000 -0.321 0.000 1.377 642 I HN 0.407 nan 8.210 nan 0.000 0.560 643 P HA 0.063 nan 4.420 nan 0.000 0.274 643 P C -0.755 176.554 177.300 0.015 0.000 1.256 643 P CA -0.578 62.421 63.100 -0.167 0.000 0.795 643 P CB 0.470 32.036 31.700 -0.223 0.000 1.038 644 E N 0.911 121.132 120.200 0.034 0.000 2.259 644 E HA 0.045 4.394 4.350 -0.001 0.000 0.281 644 E C -0.781 175.789 176.600 -0.049 0.000 1.037 644 E CA -0.565 55.852 56.400 0.028 0.000 0.854 644 E CB 0.140 29.863 29.700 0.038 0.000 1.051 644 E HN 0.311 nan 8.360 nan 0.000 0.409 645 Y N 4.742 124.739 120.300 -0.506 0.000 2.578 645 Y HA -0.081 4.469 4.550 -0.000 0.000 0.339 645 Y C 1.555 177.125 175.900 -0.550 0.000 1.231 645 Y CA 0.385 57.954 58.100 -0.885 0.000 1.461 645 Y CB 0.745 38.323 38.460 -1.471 0.000 1.323 645 Y HN 0.621 nan 8.280 nan 0.000 0.590 646 R N 1.877 121.411 120.500 -1.610 0.000 2.261 646 R HA -0.196 4.143 4.340 -0.001 0.000 0.236 646 R C -0.469 175.408 176.300 -0.705 0.000 1.141 646 R CA 1.619 57.085 56.100 -1.056 0.000 1.001 646 R CB -0.418 29.075 30.300 -1.344 0.000 0.866 646 R HN 0.565 nan 8.270 nan 0.000 0.468 647 N N 0.454 118.752 118.700 -0.671 0.000 2.558 647 N HA 0.144 4.884 4.740 -0.001 0.000 0.285 647 N C -0.656 174.852 175.510 -0.004 0.000 1.112 647 N CA -0.651 52.307 53.050 -0.153 0.000 0.857 647 N CB 1.773 40.230 38.487 -0.050 0.000 1.376 647 N HN 0.009 nan 8.380 nan 0.000 0.526 648 K N 1.217 121.524 120.400 -0.156 0.000 2.504 648 K HA -0.023 4.297 4.320 -0.001 0.000 0.195 648 K C 0.094 176.425 176.600 -0.448 0.000 1.036 648 K CA 0.792 56.873 56.287 -0.344 0.000 0.984 648 K CB 0.112 32.350 32.500 -0.436 0.000 0.788 648 K HN 0.620 nan 8.250 nan 0.000 0.488 649 H N 0.829 119.865 119.070 -0.057 0.000 2.553 649 H HA 0.123 4.678 4.556 -0.001 0.000 0.265 649 H C 0.680 175.982 175.328 -0.044 0.000 0.964 649 H CA -0.333 55.686 56.048 -0.048 0.000 1.156 649 H CB -0.214 29.529 29.762 -0.032 0.000 1.411 649 H HN 0.197 nan 8.280 nan 0.000 0.558 650 I N -0.397 120.185 120.570 0.021 0.000 2.948 650 I HA -0.143 4.027 4.170 -0.001 0.000 0.303 650 I C 0.616 176.715 176.117 -0.029 0.000 1.224 650 I CA 0.682 61.976 61.300 -0.010 0.000 1.442 650 I CB 0.831 38.786 38.000 -0.076 0.000 1.328 650 I HN 0.148 nan 8.210 nan 0.000 0.578 651 R N 3.012 123.501 120.500 -0.019 0.000 2.397 651 R HA 0.251 4.591 4.340 -0.001 0.000 0.241 651 R C -0.442 175.840 176.300 -0.029 0.000 0.914 651 R CA 0.099 56.189 56.100 -0.017 0.000 1.071 651 R CB 0.534 30.833 30.300 -0.002 0.000 1.116 651 R HN 0.790 nan 8.270 nan 0.000 0.524 652 T N 1.399 115.923 114.554 -0.051 0.000 2.916 652 T HA 0.325 4.675 4.350 -0.001 0.000 0.298 652 T C -2.734 171.891 174.700 -0.125 0.000 1.031 652 T CA -1.640 60.420 62.100 -0.066 0.000 0.993 652 T CB 2.624 71.460 68.868 -0.053 0.000 1.045 652 T HN -0.233 nan 8.240 nan 0.000 0.454 653 P HA 0.199 nan 4.420 nan 0.000 0.269 653 P C -1.027 176.126 177.300 -0.245 0.000 1.205 653 P CA -0.382 62.524 63.100 -0.323 0.000 0.780 653 P CB 0.473 31.879 31.700 -0.490 0.000 0.858 654 V N 2.094 121.846 119.914 -0.271 0.000 2.623 654 V HA 0.377 4.497 4.120 -0.001 0.000 0.304 654 V C -0.698 175.338 176.094 -0.097 0.000 1.054 654 V CA -0.944 61.249 62.300 -0.178 0.000 0.882 654 V CB 1.792 33.472 31.823 -0.238 0.000 1.002 654 V HN 0.249 nan 8.190 nan 0.000 0.424 655 K N 3.912 124.300 120.400 -0.020 0.000 2.237 655 K HA 0.651 4.971 4.320 -0.001 0.000 0.270 655 K C -0.426 176.286 176.600 0.187 0.000 1.015 655 K CA 0.214 56.535 56.287 0.058 0.000 0.949 655 K CB 1.460 33.988 32.500 0.047 0.000 0.976 655 K HN 1.123 nan 8.250 nan 0.000 0.472 656 V N -0.463 119.620 119.914 0.282 0.000 3.202 656 V HA 0.608 4.728 4.120 -0.001 0.000 0.306 656 V C -0.608 175.676 176.094 0.317 0.000 1.283 656 V CA -1.188 61.355 62.300 0.404 0.000 1.065 656 V CB 2.190 34.434 31.823 0.702 0.000 1.079 656 V HN 0.702 nan 8.190 nan 0.000 0.448 657 N N 0.247 119.094 118.700 0.246 0.000 2.619 657 N HA 0.859 5.599 4.740 -0.001 0.000 0.294 657 N C -1.404 174.027 175.510 -0.132 0.000 1.279 657 N CA -0.019 53.026 53.050 -0.009 0.000 0.867 657 N CB 2.403 40.878 38.487 -0.020 0.000 1.329 657 N HN 1.004 nan 8.380 nan 0.000 0.557 658 F N -0.763 118.948 119.950 -0.399 0.000 2.690 658 F HA 0.514 5.040 4.527 -0.001 0.000 0.311 658 F C -1.999 173.554 175.800 -0.412 0.000 1.111 658 F CA -1.304 56.254 58.000 -0.736 0.000 1.003 658 F CB 0.148 38.140 39.000 -1.681 0.000 1.283 658 F HN 0.452 nan 8.300 nan 0.000 0.442 659 Y N 0.800 121.046 120.300 -0.090 0.000 2.609 659 Y HA 0.872 5.422 4.550 -0.001 0.000 0.342 659 Y C -1.821 174.119 175.900 0.067 0.000 1.058 659 Y CA -2.225 55.828 58.100 -0.079 0.000 1.055 659 Y CB 1.250 39.642 38.460 -0.113 0.000 1.292 659 Y HN 0.546 nan 8.280 nan 0.000 0.476 660 V N 3.851 123.945 119.914 0.300 0.000 2.394 660 V HA 0.411 4.530 4.120 -0.001 0.000 0.282 660 V C -0.338 175.919 176.094 0.272 0.000 1.031 660 V CA -0.676 61.758 62.300 0.225 0.000 0.881 660 V CB 1.176 33.135 31.823 0.227 0.000 0.982 660 V HN 0.815 nan 8.190 nan 0.000 0.451 661 I N 4.426 125.129 120.570 0.221 0.000 2.433 661 I HA 0.534 4.704 4.170 -0.001 0.000 0.292 661 I C -0.703 175.428 176.117 0.023 0.000 1.001 661 I CA -0.530 60.858 61.300 0.146 0.000 1.119 661 I CB 1.802 39.924 38.000 0.204 0.000 1.289 661 I HN 0.550 nan 8.210 nan 0.000 0.438 662 N N 5.185 123.855 118.700 -0.049 0.000 2.419 662 N HA 0.561 5.301 4.740 -0.001 0.000 0.277 662 N C 0.279 175.470 175.510 -0.530 0.000 1.006 662 N CA 0.630 53.546 53.050 -0.224 0.000 0.923 662 N CB 1.751 40.173 38.487 -0.108 0.000 1.140 662 N HN 0.970 nan 8.380 nan 0.000 0.488 663 G N 2.229 110.535 108.800 -0.824 0.000 2.575 663 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.267 663 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.267 663 G C 0.168 174.948 174.900 -0.199 0.000 1.264 663 G CA 0.654 45.345 45.100 -0.681 0.000 0.935 663 G HN 0.764 nan 8.290 nan 0.000 0.568 664 K N -0.459 119.910 120.400 -0.052 0.000 2.514 664 K HA 0.539 4.859 4.320 -0.001 0.000 0.207 664 K C 1.468 178.063 176.600 -0.008 0.000 1.035 664 K CA -0.011 56.267 56.287 -0.015 0.000 1.113 664 K CB 0.780 33.286 32.500 0.010 0.000 0.846 664 K HN 0.423 nan 8.250 nan 0.000 0.491 665 R N 0.078 120.572 120.500 -0.011 0.000 2.663 665 R HA 0.140 4.480 4.340 -0.001 0.000 0.199 665 R C -0.202 176.080 176.300 -0.030 0.000 0.870 665 R CA -0.272 55.820 56.100 -0.014 0.000 1.040 665 R CB 0.470 30.780 30.300 0.016 0.000 1.524 665 R HN -0.121 nan 8.270 nan 0.000 0.643 666 K N 3.248 123.641 120.400 -0.011 0.000 2.121 666 K HA 0.046 4.366 4.320 -0.001 0.000 0.235 666 K C -0.255 176.333 176.600 -0.021 0.000 1.200 666 K CA 0.118 56.402 56.287 -0.006 0.000 1.115 666 K CB -0.114 32.412 32.500 0.043 0.000 1.474 666 K HN 0.174 nan 8.250 nan 0.000 0.295 667 R N -0.575 119.884 120.500 -0.070 0.000 2.596 667 R HA 0.527 4.866 4.340 -0.001 0.000 0.267 667 R C -0.178 176.087 176.300 -0.057 0.000 1.026 667 R CA -0.813 55.237 56.100 -0.085 0.000 1.087 667 R CB 0.952 31.040 30.300 -0.355 0.000 1.132 667 R HN 0.282 nan 8.270 nan 0.000 0.531 668 S N 0.209 115.913 115.700 0.007 0.000 2.672 668 S HA 0.119 4.589 4.470 -0.001 0.000 0.276 668 S C -0.086 174.485 174.600 -0.049 0.000 1.207 668 S CA -1.044 57.161 58.200 0.007 0.000 1.002 668 S CB 1.081 64.325 63.200 0.074 0.000 0.998 668 S HN 0.724 nan 8.310 nan 0.000 0.542 669 Q N -0.005 119.758 119.800 -0.062 0.000 2.395 669 Q HA 0.309 4.648 4.340 -0.001 0.000 0.271 669 Q C -2.581 173.340 176.000 -0.131 0.000 1.026 669 Q CA -1.411 54.336 55.803 -0.092 0.000 0.900 669 Q CB -1.050 27.644 28.738 -0.075 0.000 1.266 669 Q HN 0.341 nan 8.270 nan 0.000 0.430 670 P HA -0.112 nan 4.420 nan 0.000 0.266 670 P C -0.730 176.287 177.300 -0.471 0.000 1.186 670 P CA 0.481 63.443 63.100 -0.230 0.000 0.767 670 P CB 0.520 32.124 31.700 -0.161 0.000 0.820 671 Q N 1.408 120.757 119.800 -0.752 0.000 2.418 671 Q HA 0.409 4.748 4.340 -0.001 0.000 0.276 671 Q C -0.223 175.176 176.000 -1.002 0.000 1.081 671 Q CA -0.531 54.697 55.803 -0.958 0.000 0.864 671 Q CB 1.342 29.290 28.738 -1.316 0.000 1.384 671 Q HN 0.574 nan 8.270 nan 0.000 0.467 672 H N -0.095 118.832 119.070 -0.239 0.000 2.492 672 H HA 0.605 5.160 4.556 -0.000 0.000 0.345 672 H C -1.099 174.352 175.328 0.205 0.000 1.136 672 H CA -0.316 55.718 56.048 -0.022 0.000 1.202 672 H CB 1.527 31.282 29.762 -0.012 0.000 1.524 672 H HN 0.451 nan 8.280 nan 0.000 0.506 673 F N 0.239 120.297 119.950 0.181 0.000 2.654 673 F HA 0.334 4.861 4.527 -0.000 0.000 0.308 673 F C -1.095 174.743 175.800 0.063 0.000 1.108 673 F CA -0.271 57.829 58.000 0.166 0.000 0.957 673 F CB 2.170 41.337 39.000 0.278 0.000 1.309 673 F HN 0.340 nan 8.300 nan 0.000 0.446 674 T N 3.422 117.574 114.554 -0.670 0.000 2.861 674 T HA 0.453 4.803 4.350 -0.001 0.000 0.287 674 T C -1.755 172.629 174.700 -0.527 0.000 1.003 674 T CA -0.395 61.448 62.100 -0.428 0.000 0.977 674 T CB 1.101 69.759 68.868 -0.349 0.000 0.996 674 T HN 0.330 nan 8.240 nan 0.000 0.448 675 Y N 1.806 121.981 120.300 -0.208 0.000 2.331 675 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 675 Y C 0.543 176.249 175.900 -0.323 0.000 0.992 675 Y CA -0.646 57.352 58.100 -0.170 0.000 1.121 675 Y CB 0.864 39.120 38.460 -0.339 0.000 1.184 675 Y HN 0.672 nan 8.280 nan 0.000 0.469 676 H N 3.849 122.922 119.070 0.004 0.000 2.479 676 H HA 0.396 4.951 4.556 -0.001 0.000 0.335 676 H C -2.302 172.977 175.328 -0.082 0.000 1.142 676 H CA -1.982 54.032 56.048 -0.058 0.000 1.234 676 H CB 1.047 30.776 29.762 -0.055 0.000 1.503 676 H HN 0.396 nan 8.280 nan 0.000 0.510 677 P HA -0.058 nan 4.420 nan 0.000 0.269 677 P C -0.115 177.156 177.300 -0.048 0.000 1.215 677 P CA -0.152 62.916 63.100 -0.053 0.000 0.780 677 P CB 0.705 32.384 31.700 -0.035 0.000 0.898 678 V N 0.000 119.838 119.914 -0.126 0.000 2.409 678 V HA 0.000 4.120 4.120 -0.001 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