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_L 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 0.000 174.292 174.600 -0.513 0.000 1.055 393 S CA 0.000 57.872 58.200 -0.547 0.000 1.107 393 S CB 0.000 63.073 63.200 -0.212 0.000 0.593 394 S N 1.014 116.475 115.700 -0.399 0.000 2.855 394 S HA 0.404 4.874 4.470 0.000 0.000 0.249 394 S C 0.214 174.659 174.600 -0.258 0.000 1.033 394 S CA -0.280 57.767 58.200 -0.255 0.000 1.038 394 S CB 0.013 63.099 63.200 -0.191 0.000 0.960 394 S HN 0.151 nan 8.310 nan 0.000 0.548 395 V N 3.053 122.800 119.914 -0.278 0.000 2.832 395 V HA 0.052 4.173 4.120 0.000 0.000 0.299 395 V C -2.097 173.832 176.094 -0.275 0.000 1.201 395 V CA -0.568 61.604 62.300 -0.213 0.000 1.325 395 V CB -0.764 31.128 31.823 0.115 0.000 0.871 395 V HN 0.343 nan 8.190 nan 0.000 0.509 396 P HA 0.051 nan 4.420 nan 0.000 0.262 396 P C 0.894 178.054 177.300 -0.233 0.000 1.182 396 P CA 0.181 62.947 63.100 -0.556 0.000 0.761 396 P CB 0.325 31.355 31.700 -1.116 0.000 0.795 397 L N 2.544 123.636 121.223 -0.219 0.000 2.275 397 L HA -0.142 4.198 4.340 0.000 0.000 0.215 397 L C 1.953 178.821 176.870 -0.002 0.000 1.119 397 L CA 1.159 55.891 54.840 -0.180 0.000 0.790 397 L CB -0.695 41.015 42.059 -0.582 0.000 0.919 397 L HN 0.444 nan 8.230 nan 0.000 0.443 398 E N -0.806 119.396 120.200 0.003 0.000 2.299 398 E HA -0.123 4.227 4.350 0.000 0.000 0.193 398 E C 0.207 176.971 176.600 0.273 0.000 0.998 398 E CA 0.052 56.522 56.400 0.117 0.000 0.851 398 E CB -0.286 29.467 29.700 0.088 0.000 0.795 398 E HN 0.266 nan 8.360 nan 0.000 0.492 399 W N 4.328 125.643 121.300 0.025 0.000 2.251 399 W HA 0.174 4.834 4.660 0.000 0.000 0.327 399 W C -1.842 174.709 176.519 0.053 0.000 1.361 399 W CA -2.301 55.065 57.345 0.035 0.000 1.234 399 W CB -0.192 29.288 29.460 0.035 0.000 1.212 399 W HN -0.054 nan 8.180 nan 0.000 0.557 400 P HA 0.399 nan 4.420 nan 0.000 0.278 400 P C -0.713 176.656 177.300 0.116 0.000 1.238 400 P CA 0.038 63.214 63.100 0.127 0.000 0.794 400 P CB 1.614 33.350 31.700 0.061 0.000 0.955 401 L N 0.498 121.782 121.223 0.102 0.000 2.357 401 L HA 0.535 4.875 4.340 0.000 0.000 0.244 401 L C 0.237 177.142 176.870 0.059 0.000 1.115 401 L CA -0.855 54.036 54.840 0.086 0.000 0.919 401 L CB 1.688 43.808 42.059 0.102 0.000 1.532 401 L HN 0.285 nan 8.230 nan 0.000 0.416 402 S N -1.230 114.501 115.700 0.052 0.000 2.600 402 S HA 0.288 4.758 4.470 0.000 0.000 0.300 402 S C 0.486 175.110 174.600 0.040 0.000 1.087 402 S CA -0.315 57.910 58.200 0.043 0.000 0.965 402 S CB 1.896 65.122 63.200 0.043 0.000 1.089 402 S HN 0.736 nan 8.310 nan 0.000 0.496 403 S N 0.314 116.036 115.700 0.036 0.000 2.470 403 S HA 0.066 4.537 4.470 0.000 0.000 0.225 403 S C 0.472 175.097 174.600 0.042 0.000 1.006 403 S CA 0.134 58.353 58.200 0.031 0.000 0.934 403 S CB -0.106 63.111 63.200 0.028 0.000 0.778 403 S HN 0.718 nan 8.310 nan 0.000 0.517 404 Q N 0.290 120.123 119.800 0.055 0.000 2.372 404 Q HA 0.626 4.966 4.340 0.000 0.000 0.273 404 Q C -1.868 174.184 176.000 0.087 0.000 1.078 404 Q CA -0.517 55.333 55.803 0.078 0.000 0.806 404 Q CB 2.084 30.863 28.738 0.068 0.000 1.332 404 Q HN 0.176 nan 8.270 nan 0.000 0.435 405 S N 2.210 117.986 115.700 0.127 0.000 2.720 405 S HA 0.644 5.114 4.470 0.000 0.000 0.278 405 S C 0.159 174.835 174.600 0.127 0.000 1.172 405 S CA 0.559 58.837 58.200 0.130 0.000 1.019 405 S CB 0.827 64.123 63.200 0.161 0.000 1.049 405 S HN 1.145 nan 8.310 nan 0.000 0.483 406 G N 4.143 112.979 108.800 0.060 0.000 2.634 406 G HA2 -0.342 3.618 3.960 0.000 0.000 0.318 406 G HA3 -0.342 3.618 3.960 0.000 0.000 0.318 406 G C 1.007 175.884 174.900 -0.037 0.000 1.207 406 G CA 1.064 46.163 45.100 -0.001 0.000 0.987 406 G HN 1.862 nan 8.290 nan 0.000 0.547 407 S N -0.423 115.183 115.700 -0.157 0.000 2.577 407 S HA 0.492 4.962 4.470 0.000 0.000 0.219 407 S C 0.213 174.738 174.600 -0.125 0.000 0.962 407 S CA 0.236 58.336 58.200 -0.167 0.000 0.921 407 S CB 0.227 63.280 63.200 -0.245 0.000 0.789 407 S HN 0.586 nan 8.310 nan 0.000 0.497 408 Y N 1.946 122.285 120.300 0.066 0.000 2.330 408 Y HA 0.674 5.224 4.550 0.000 0.000 0.336 408 Y C 0.376 176.312 175.900 0.060 0.000 1.036 408 Y CA -1.479 56.667 58.100 0.077 0.000 1.125 408 Y CB 0.889 39.395 38.460 0.077 0.000 1.194 408 Y HN 0.243 nan 8.280 nan 0.000 0.469 409 E N 2.748 123.086 120.200 0.230 0.000 2.275 409 E HA 0.391 4.742 4.350 0.000 0.000 0.270 409 E C -1.929 174.668 176.600 -0.006 0.000 0.882 409 E CA -1.063 55.410 56.400 0.121 0.000 0.758 409 E CB 1.883 31.675 29.700 0.154 0.000 1.195 409 E HN 0.508 nan 8.360 nan 0.000 0.419 410 L N 4.845 126.048 121.223 -0.033 0.000 2.262 410 L HA 0.432 4.772 4.340 0.000 0.000 0.288 410 L C -0.614 176.191 176.870 -0.109 0.000 1.035 410 L CA 0.018 54.792 54.840 -0.109 0.000 0.820 410 L CB 0.730 42.743 42.059 -0.076 0.000 1.204 410 L HN 0.469 nan 8.230 nan 0.000 0.424 411 R N 4.768 125.150 120.500 -0.196 0.000 2.740 411 R HA 0.586 4.926 4.340 0.000 0.000 0.282 411 R C -1.183 175.029 176.300 -0.148 0.000 0.969 411 R CA -0.782 55.244 56.100 -0.123 0.000 0.918 411 R CB 1.377 31.644 30.300 -0.055 0.000 1.175 411 R HN 0.668 nan 8.270 nan 0.000 0.464 412 I N 4.720 125.239 120.570 -0.086 0.000 2.282 412 I HA 0.072 4.242 4.170 0.000 0.000 0.290 412 I C 0.966 177.055 176.117 -0.047 0.000 1.090 412 I CA -0.377 60.862 61.300 -0.102 0.000 1.231 412 I CB 1.455 39.435 38.000 -0.033 0.000 1.434 412 I HN 0.642 nan 8.210 nan 0.000 0.487 413 E N 4.324 124.490 120.200 -0.056 0.000 2.017 413 E HA -0.047 4.303 4.350 0.000 0.000 0.193 413 E C 0.488 177.087 176.600 -0.003 0.000 0.997 413 E CA 1.215 57.611 56.400 -0.008 0.000 0.804 413 E CB 0.050 29.748 29.700 -0.003 0.000 0.757 413 E HN 0.312 nan 8.360 nan 0.000 0.448 414 V N 3.387 123.294 119.914 -0.013 0.000 2.347 414 V HA 0.128 4.248 4.120 0.000 0.000 0.280 414 V C 0.397 176.501 176.094 0.017 0.000 1.021 414 V CA -0.561 61.743 62.300 0.007 0.000 0.847 414 V CB 1.613 33.445 31.823 0.015 0.000 0.990 414 V HN 0.084 nan 8.190 nan 0.000 0.444 415 Q N 5.913 125.731 119.800 0.030 0.000 2.318 415 Q HA 0.437 4.777 4.340 0.000 0.000 0.222 415 Q C -2.309 173.726 176.000 0.060 0.000 1.003 415 Q CA -1.444 54.388 55.803 0.047 0.000 0.936 415 Q CB 1.606 30.369 28.738 0.041 0.000 1.204 415 Q HN 0.457 nan 8.270 nan 0.000 0.524 416 P HA 0.248 nan 4.420 nan 0.000 0.287 416 P C -1.092 176.251 177.300 0.071 0.000 1.279 416 P CA -0.580 62.566 63.100 0.077 0.000 0.867 416 P CB 1.207 32.953 31.700 0.077 0.000 1.127 417 K N 2.125 122.575 120.400 0.084 0.000 2.485 417 K HA 0.063 4.383 4.320 0.000 0.000 0.277 417 K C -1.306 175.360 176.600 0.110 0.000 0.990 417 K CA -0.955 55.386 56.287 0.090 0.000 0.994 417 K CB -0.151 32.408 32.500 0.097 0.000 0.906 417 K HN 0.392 nan 8.250 nan 0.000 0.488 418 P HA -0.096 nan 4.420 nan 0.000 0.244 418 P C -0.791 176.617 177.300 0.181 0.000 1.211 418 P CA 0.969 64.155 63.100 0.143 0.000 0.760 418 P CB 0.206 32.010 31.700 0.173 0.000 0.961 419 H N -0.820 118.274 119.070 0.040 0.000 2.877 419 H HA 0.489 5.045 4.556 0.000 0.000 0.347 419 H C -0.784 174.596 175.328 0.087 0.000 1.042 419 H CA -0.436 55.637 56.048 0.042 0.000 1.276 419 H CB 1.032 30.805 29.762 0.017 0.000 1.681 419 H HN -0.030 nan 8.280 nan 0.000 0.521 420 H N 2.685 121.774 119.070 0.031 0.000 3.149 420 H HA 0.238 4.794 4.556 0.000 0.000 0.334 420 H C -0.891 174.447 175.328 0.016 0.000 1.000 420 H CA -0.639 55.426 56.048 0.029 0.000 1.415 420 H CB 1.394 31.160 29.762 0.006 0.000 1.819 420 H HN 0.642 nan 8.280 nan 0.000 0.486 421 R N 3.354 123.769 120.500 -0.142 0.000 2.288 421 R HA 0.402 4.742 4.340 0.000 0.000 0.330 421 R C -0.292 176.098 176.300 0.149 0.000 1.069 421 R CA -0.150 55.955 56.100 0.008 0.000 0.941 421 R CB 0.026 30.308 30.300 -0.030 0.000 0.998 421 R HN 0.599 nan 8.270 nan 0.000 0.452 422 A N 4.768 127.727 122.820 0.231 0.000 2.407 422 A HA 0.152 4.472 4.320 0.000 0.000 0.248 422 A C -0.153 177.539 177.584 0.180 0.000 1.082 422 A CA -0.422 51.770 52.037 0.259 0.000 0.785 422 A CB 0.234 19.370 19.000 0.227 0.000 1.020 422 A HN 0.916 nan 8.150 nan 0.000 0.489 423 H N -0.407 118.671 119.070 0.013 0.000 2.544 423 H HA 0.625 5.181 4.556 0.000 0.000 0.342 423 H C -1.505 173.778 175.328 -0.075 0.000 1.185 423 H CA -0.660 55.397 56.048 0.015 0.000 1.264 423 H CB 0.285 30.046 29.762 -0.002 0.000 1.607 423 H HN 0.533 nan 8.280 nan 0.000 0.550 424 Y N -0.221 120.083 120.300 0.007 0.000 2.488 424 Y HA 0.137 4.687 4.550 0.000 0.000 0.325 424 Y C 1.758 177.641 175.900 -0.027 0.000 1.204 424 Y CA -0.604 57.461 58.100 -0.059 0.000 1.229 424 Y CB 1.263 39.714 38.460 -0.014 0.000 1.274 424 Y HN 0.681 nan 8.280 nan 0.000 0.493 425 E N -0.416 119.862 120.200 0.130 0.000 2.150 425 E HA -0.140 4.210 4.350 0.000 0.000 0.193 425 E C 1.641 178.317 176.600 0.126 0.000 0.985 425 E CA 1.681 58.145 56.400 0.108 0.000 0.814 425 E CB -0.052 29.691 29.700 0.073 0.000 0.752 425 E HN 0.763 nan 8.360 nan 0.000 0.466 426 T N -0.734 113.898 114.554 0.131 0.000 3.227 426 T HA -0.075 4.275 4.350 0.000 0.000 0.257 426 T C 0.320 175.070 174.700 0.082 0.000 1.162 426 T CA 0.251 62.400 62.100 0.082 0.000 1.051 426 T CB -0.492 68.398 68.868 0.037 0.000 0.953 426 T HN 0.249 nan 8.240 nan 0.000 0.535 427 E N -0.367 119.910 120.200 0.128 0.000 2.416 427 E HA 0.597 4.947 4.350 0.000 0.000 0.273 427 E C -0.198 176.477 176.600 0.125 0.000 0.935 427 E CA -1.628 54.840 56.400 0.113 0.000 0.784 427 E CB 0.914 30.690 29.700 0.127 0.000 1.301 427 E HN 0.080 nan 8.360 nan 0.000 0.454 428 G N 0.728 109.575 108.800 0.078 0.000 2.340 428 G HA2 0.171 4.131 3.960 0.000 0.000 0.245 428 G HA3 0.171 4.131 3.960 0.000 0.000 0.245 428 G C 0.328 175.229 174.900 0.001 0.000 1.294 428 G CA 0.142 45.270 45.100 0.046 0.000 0.896 428 G HN 0.491 nan 8.290 nan 0.000 0.522 429 S N 1.931 117.588 115.700 -0.071 0.000 2.593 429 S HA -0.088 4.382 4.470 0.000 0.000 0.303 429 S C 1.157 175.462 174.600 -0.491 0.000 1.267 429 S CA 0.288 58.159 58.200 -0.548 0.000 1.047 429 S CB 0.264 63.118 63.200 -0.577 0.000 0.777 429 S HN 0.618 nan 8.310 nan 0.000 0.498 430 R N 3.019 123.102 120.500 -0.695 0.000 2.702 430 R HA 0.352 4.692 4.340 0.000 0.000 0.314 430 R C 1.255 177.447 176.300 -0.181 0.000 1.152 430 R CA 0.371 56.313 56.100 -0.263 0.000 1.097 430 R CB -0.305 29.941 30.300 -0.090 0.000 1.343 430 R HN 1.040 nan 8.270 nan 0.000 0.575 431 G N 0.415 109.084 108.800 -0.219 0.000 2.782 431 G HA2 -0.195 3.765 3.960 0.000 0.000 0.228 431 G HA3 -0.195 3.765 3.960 0.000 0.000 0.228 431 G C -0.614 174.324 174.900 0.063 0.000 1.372 431 G CA -0.541 44.529 45.100 -0.051 0.000 0.862 431 G HN 0.411 nan 8.290 nan 0.000 0.547 432 A N -0.879 122.018 122.820 0.128 0.000 2.303 432 A HA 0.784 5.104 4.320 0.000 0.000 0.317 432 A C 0.744 178.472 177.584 0.240 0.000 1.149 432 A CA 0.219 52.342 52.037 0.142 0.000 0.822 432 A CB 1.159 20.211 19.000 0.087 0.000 1.131 432 A HN 2.024 nan 8.150 nan 0.000 0.493 433 V N 2.320 122.280 119.914 0.077 0.000 2.720 433 V HA 0.009 4.129 4.120 0.000 0.000 0.307 433 V C 0.596 176.846 176.094 0.260 0.000 1.071 433 V CA 0.774 63.131 62.300 0.095 0.000 1.199 433 V CB -0.178 31.601 31.823 -0.074 0.000 0.900 433 V HN 0.898 nan 8.190 nan 0.000 0.494 434 K N 2.494 123.039 120.400 0.242 0.000 2.306 434 K HA 0.825 5.146 4.320 0.000 0.000 0.236 434 K C -0.304 176.350 176.600 0.091 0.000 1.013 434 K CA -0.696 55.672 56.287 0.135 0.000 0.857 434 K CB 2.028 34.544 32.500 0.025 0.000 1.214 434 K HN 0.757 nan 8.250 nan 0.000 0.449 435 A N 1.199 124.033 122.820 0.024 0.000 2.295 435 A HA 0.386 4.706 4.320 0.000 0.000 0.318 435 A C -2.059 175.532 177.584 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 19.316 19.000 0.025 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 1.019 178.318 177.300 -0.002 0.000 1.146 436 P CA 1.888 64.997 63.100 0.014 0.000 0.808 436 P CB -0.024 31.689 31.700 0.021 0.000 0.779 437 T N -4.106 110.444 114.554 -0.006 0.000 3.500 437 T HA 0.361 4.711 4.350 0.000 0.000 0.244 437 T C 1.329 176.010 174.700 -0.031 0.000 0.962 437 T CA 0.068 62.160 62.100 -0.014 0.000 0.932 437 T CB -1.482 67.381 68.868 -0.008 0.000 1.096 437 T HN 0.251 nan 8.240 nan 0.000 0.617 438 G N -0.212 108.564 108.800 -0.041 0.000 2.233 438 G HA2 -0.118 3.842 3.960 0.000 0.000 0.270 438 G HA3 -0.118 3.842 3.960 0.000 0.000 0.270 438 G C 0.564 175.390 174.900 -0.123 0.000 1.011 438 G CA 0.183 45.242 45.100 -0.067 0.000 0.762 438 G HN 1.049 nan 8.290 nan 0.000 0.511 439 G N -1.642 107.074 108.800 -0.141 0.000 3.267 439 G HA2 0.629 4.589 3.960 0.000 0.000 0.200 439 G HA3 0.629 4.589 3.960 0.000 0.000 0.200 439 G C -0.465 174.180 174.900 -0.426 0.000 1.603 439 G CA -0.065 44.898 45.100 -0.228 0.000 0.753 439 G HN 0.479 nan 8.290 nan 0.000 0.755 440 H N -0.486 118.599 119.070 0.025 0.000 3.046 440 H HA 0.381 4.937 4.556 0.000 0.000 0.361 440 H C -2.607 172.734 175.328 0.022 0.000 1.235 440 H CA -1.187 54.879 56.048 0.030 0.000 1.146 440 H CB 1.865 31.643 29.762 0.028 0.000 1.859 440 H HN 0.114 nan 8.280 nan 0.000 0.548 441 P HA 0.086 nan 4.420 nan 0.000 0.269 441 P C -0.543 176.772 177.300 0.024 0.000 1.209 441 P CA -0.196 62.958 63.100 0.090 0.000 0.776 441 P CB 0.807 32.583 31.700 0.126 0.000 0.876 442 V N 3.497 123.389 119.914 -0.037 0.000 2.604 442 V HA 0.431 4.551 4.120 0.000 0.000 0.305 442 V C -0.045 175.928 176.094 -0.202 0.000 1.043 442 V CA -0.622 61.621 62.300 -0.095 0.000 0.888 442 V CB 2.364 34.161 31.823 -0.043 0.000 0.995 442 V HN 0.212 nan 8.190 nan 0.000 0.429 443 V N 4.057 123.796 119.914 -0.292 0.000 2.656 443 V HA 0.612 4.733 4.120 0.000 0.000 0.307 443 V C -0.557 175.372 176.094 -0.275 0.000 1.051 443 V CA -0.394 61.671 62.300 -0.392 0.000 0.893 443 V CB 1.895 33.275 31.823 -0.739 0.000 0.999 443 V HN 0.971 nan 8.190 nan 0.000 0.426 444 Q N 3.051 122.685 119.800 -0.277 0.000 2.315 444 Q HA 0.610 4.950 4.340 0.000 0.000 0.273 444 Q C -2.010 173.731 176.000 -0.432 0.000 1.053 444 Q CA -0.774 54.856 55.803 -0.289 0.000 0.817 444 Q CB 2.447 31.062 28.738 -0.205 0.000 1.326 444 Q HN 0.672 nan 8.270 nan 0.000 0.423 445 L N 4.337 125.373 121.223 -0.312 0.000 2.272 445 L HA 0.380 4.720 4.340 0.000 0.000 0.289 445 L C -0.013 176.773 176.870 -0.139 0.000 1.032 445 L CA 0.088 54.782 54.840 -0.243 0.000 0.810 445 L CB 0.680 42.635 42.059 -0.174 0.000 1.205 445 L HN 0.803 nan 8.230 nan 0.000 0.422 446 H N 3.751 122.873 119.070 0.086 0.000 2.272 446 H HA 0.154 4.710 4.556 0.000 0.000 0.320 446 H C 1.536 176.969 175.328 0.175 0.000 1.072 446 H CA 1.074 57.185 56.048 0.105 0.000 1.458 446 H CB -0.667 29.136 29.762 0.069 0.000 1.456 446 H HN 0.766 nan 8.280 nan 0.000 0.551 447 G N 0.551 109.556 108.800 0.341 0.000 2.621 447 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 447 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 447 G C 0.327 175.461 174.900 0.390 0.000 1.127 447 G CA 0.164 45.417 45.100 0.254 0.000 0.747 447 G HN 0.244 nan 8.290 nan 0.000 0.561 448 Y N 0.120 120.619 120.300 0.332 0.000 2.480 448 Y HA 0.274 4.824 4.550 0.000 0.000 0.338 448 Y C 1.235 177.249 175.900 0.189 0.000 1.220 448 Y CA -0.040 58.245 58.100 0.310 0.000 1.430 448 Y CB 0.831 39.370 38.460 0.132 0.000 1.311 448 Y HN -0.007 nan 8.280 nan 0.000 0.575 449 M N 1.236 120.652 119.600 -0.308 0.000 2.139 449 M HA 0.112 4.592 4.480 0.000 0.000 0.343 449 M C 0.136 176.205 176.300 -0.385 0.000 0.886 449 M CA 0.124 55.286 55.300 -0.231 0.000 1.134 449 M CB -0.160 32.369 32.600 -0.117 0.000 2.064 449 M HN 0.530 nan 8.290 nan 0.000 0.699 450 E N 1.346 121.052 120.200 -0.823 0.000 2.435 450 E HA -0.014 4.336 4.350 0.000 0.000 0.256 450 E C 0.373 176.834 176.600 -0.231 0.000 1.245 450 E CA 0.447 56.544 56.400 -0.506 0.000 0.989 450 E CB 0.568 29.973 29.700 -0.491 0.000 0.983 450 E HN 0.113 nan 8.360 nan 0.000 0.480 451 N N -0.230 118.451 118.700 -0.032 0.000 2.184 451 N HA 0.000 4.740 4.740 0.000 0.000 0.206 451 N C -0.934 174.652 175.510 0.128 0.000 1.151 451 N CA 0.087 53.175 53.050 0.064 0.000 0.878 451 N CB 0.385 38.890 38.487 0.030 0.000 1.014 451 N HN 0.117 nan 8.380 nan 0.000 0.512 452 K N 1.481 121.988 120.400 0.179 0.000 2.264 452 K HA 0.327 4.647 4.320 0.000 0.000 0.277 452 K C -2.552 174.172 176.600 0.206 0.000 1.067 452 K CA -1.772 54.614 56.287 0.166 0.000 0.900 452 K CB 1.172 33.752 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 -0.403 176.865 177.300 -0.053 0.000 1.182 453 P CA 0.423 63.530 63.100 0.012 0.000 0.761 453 P CB 0.495 32.200 31.700 0.008 0.000 0.795 454 L N 2.043 123.157 121.223 -0.180 0.000 2.472 454 L HA 0.655 4.995 4.340 0.000 0.000 0.256 454 L C 1.168 177.970 176.870 -0.113 0.000 1.111 454 L CA -0.620 54.112 54.840 -0.179 0.000 0.800 454 L CB 0.647 42.500 42.059 -0.344 0.000 1.286 454 L HN 0.387 nan 8.230 nan 0.000 0.479 455 G N 0.969 109.724 108.800 -0.076 0.000 2.502 455 G HA2 0.513 4.473 3.960 0.000 0.000 0.311 455 G HA3 0.513 4.473 3.960 0.000 0.000 0.311 455 G C -1.444 173.439 174.900 -0.027 0.000 1.270 455 G CA -0.323 44.754 45.100 -0.037 0.000 0.948 455 G HN 0.278 nan 8.290 nan 0.000 0.487 456 L N 2.054 123.261 121.223 -0.026 0.000 2.265 456 L HA 0.449 4.789 4.340 0.000 0.000 0.288 456 L C 0.235 177.146 176.870 0.069 0.000 1.058 456 L CA -0.318 54.523 54.840 0.002 0.000 0.809 456 L CB 1.060 43.107 42.059 -0.020 0.000 1.179 456 L HN 0.525 nan 8.230 nan 0.000 0.429 457 Q N 5.524 125.386 119.800 0.102 0.000 2.222 457 Q HA 0.626 4.966 4.340 0.000 0.000 0.252 457 Q C -1.196 174.911 176.000 0.179 0.000 0.926 457 Q CA -0.506 55.381 55.803 0.140 0.000 0.899 457 Q CB 2.377 31.211 28.738 0.161 0.000 1.250 457 Q HN 0.629 nan 8.270 nan 0.000 0.441 458 I N 2.637 123.295 120.570 0.146 0.000 2.533 458 I HA 0.555 4.725 4.170 0.000 0.000 0.290 458 I C -0.743 175.423 176.117 0.082 0.000 1.056 458 I CA -0.890 60.416 61.300 0.011 0.000 1.057 458 I CB 1.052 39.068 38.000 0.027 0.000 1.240 458 I HN 0.565 nan 8.210 nan 0.000 0.423 459 F N 5.173 125.005 119.950 -0.197 0.000 2.711 459 F HA 0.704 5.231 4.527 0.000 0.000 0.313 459 F C -1.802 173.905 175.800 -0.156 0.000 1.141 459 F CA -1.214 56.709 58.000 -0.128 0.000 0.941 459 F CB 1.140 40.097 39.000 -0.072 0.000 1.349 459 F HN 0.020 nan 8.300 nan 0.000 0.464 460 I N 2.278 122.952 120.570 0.173 0.000 2.315 460 I HA 0.566 4.736 4.170 0.000 0.000 0.291 460 I C 0.512 176.750 176.117 0.202 0.000 1.006 460 I CA -0.407 60.913 61.300 0.033 0.000 1.265 460 I CB 0.438 38.473 38.000 0.060 0.000 1.387 460 I HN 0.906 nan 8.210 nan 0.000 0.475 461 G N 4.112 112.917 108.800 0.009 0.000 2.667 461 G HA2 0.623 4.583 3.960 0.000 0.000 0.310 461 G HA3 0.623 4.583 3.960 0.000 0.000 0.310 461 G C -0.085 174.893 174.900 0.130 0.000 1.259 461 G CA -0.378 44.800 45.100 0.130 0.000 1.019 461 G HN 0.606 nan 8.290 nan 0.000 0.496 462 T N -2.969 111.640 114.554 0.093 0.000 2.754 462 T HA 0.525 4.875 4.350 0.000 0.000 0.286 462 T C 0.346 175.061 174.700 0.025 0.000 0.997 462 T CA 0.316 62.435 62.100 0.032 0.000 0.982 462 T CB 1.593 70.424 68.868 -0.062 0.000 1.027 462 T HN 1.644 nan 8.240 nan 0.000 0.529 463 A N 1.432 124.264 122.820 0.019 0.000 3.455 463 A HA 0.498 4.818 4.320 0.000 0.000 0.225 463 A C -0.462 177.125 177.584 0.005 0.000 1.052 463 A CA -0.700 51.341 52.037 0.006 0.000 1.005 463 A CB -0.206 18.792 19.000 -0.004 0.000 1.318 463 A HN 0.897 nan 8.150 nan 0.000 0.639 464 D N -0.787 119.613 120.400 -0.000 0.000 2.636 464 D HA 0.361 5.001 4.640 0.000 0.000 0.236 464 D C 0.775 177.076 176.300 0.002 0.000 1.176 464 D CA -0.213 53.788 54.000 0.001 0.000 1.081 464 D CB 0.100 40.897 40.800 -0.006 0.000 1.213 464 D HN 0.078 nan 8.370 nan 0.000 0.633 465 E N -0.905 119.297 120.200 0.003 0.000 2.427 465 E HA 0.069 4.419 4.350 0.000 0.000 0.196 465 E C 0.200 176.804 176.600 0.006 0.000 1.028 465 E CA 0.355 56.758 56.400 0.005 0.000 0.864 465 E CB 0.096 29.799 29.700 0.005 0.000 0.813 465 E HN 0.180 nan 8.360 nan 0.000 0.514 466 R N 0.675 121.178 120.500 0.006 0.000 2.596 466 R HA 0.351 4.691 4.340 0.000 0.000 0.267 466 R C -0.196 176.112 176.300 0.013 0.000 1.026 466 R CA -1.056 55.050 56.100 0.009 0.000 1.087 466 R CB 0.904 31.209 30.300 0.009 0.000 1.132 466 R HN -0.104 nan 8.270 nan 0.000 0.531 467 I N 1.760 122.341 120.570 0.018 0.000 2.815 467 I HA -0.106 4.065 4.170 0.000 0.000 0.291 467 I C 0.762 176.898 176.117 0.033 0.000 1.209 467 I CA 0.333 61.648 61.300 0.025 0.000 1.431 467 I CB -0.155 37.863 38.000 0.030 0.000 1.351 467 I HN 0.431 nan 8.210 nan 0.000 0.585 468 L N 7.250 128.495 121.223 0.036 0.000 2.578 468 L HA 0.094 4.434 4.340 0.000 0.000 0.279 468 L C 0.114 177.035 176.870 0.084 0.000 1.227 468 L CA 0.376 55.244 54.840 0.047 0.000 0.900 468 L CB -0.265 41.815 42.059 0.034 0.000 1.144 468 L HN 0.850 nan 8.230 nan 0.000 0.496 469 K N 4.983 125.442 120.400 0.098 0.000 2.536 469 K HA 0.624 4.944 4.320 0.000 0.000 0.269 469 K C -2.930 173.782 176.600 0.187 0.000 0.965 469 K CA -1.946 54.419 56.287 0.130 0.000 0.860 469 K CB 1.513 34.056 32.500 0.071 0.000 1.423 469 K HN 0.205 nan 8.250 nan 0.000 0.438 470 P HA -0.111 nan 4.420 nan 0.000 0.265 470 P C -0.833 176.588 177.300 0.201 0.000 1.193 470 P CA 0.218 63.499 63.100 0.303 0.000 0.765 470 P CB 0.334 32.047 31.700 0.021 0.000 0.823 471 H N 2.787 121.965 119.070 0.180 0.000 2.767 471 H HA 0.210 4.767 4.556 0.000 0.000 0.316 471 H C 1.178 176.574 175.328 0.113 0.000 1.059 471 H CA 0.141 56.299 56.048 0.182 0.000 1.461 471 H CB 1.095 31.005 29.762 0.247 0.000 1.475 471 H HN 0.459 nan 8.280 nan 0.000 0.531 472 A N 4.673 127.665 122.820 0.286 0.000 2.119 472 A HA -0.039 4.281 4.320 0.000 0.000 0.216 472 A C 1.219 178.651 177.584 -0.253 0.000 1.152 472 A CA 0.374 52.370 52.037 -0.069 0.000 0.708 472 A CB -0.207 18.602 19.000 -0.318 0.000 0.805 472 A HN 0.579 nan 8.150 nan 0.000 0.460 473 F N -2.297 117.853 119.950 0.333 0.000 2.695 473 F HA 0.347 4.874 4.527 0.000 0.000 0.303 473 F C -0.230 175.208 175.800 -0.604 0.000 1.091 473 F CA -0.043 57.878 58.000 -0.133 0.000 1.300 473 F CB 0.126 39.068 39.000 -0.097 0.000 1.071 473 F HN 0.117 nan 8.300 nan 0.000 0.578 474 Y N -0.789 119.444 120.300 -0.113 0.000 2.562 474 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 474 Y C -0.531 175.328 175.900 -0.069 0.000 1.045 474 Y CA -1.418 56.580 58.100 -0.172 0.000 1.028 474 Y CB 1.795 40.079 38.460 -0.293 0.000 1.297 474 Y HN -0.288 nan 8.280 nan 0.000 0.463 475 Q N 0.789 120.644 119.800 0.092 0.000 2.359 475 Q HA 0.555 4.895 4.340 0.000 0.000 0.274 475 Q C -1.457 174.598 176.000 0.091 0.000 1.074 475 Q CA -0.801 55.047 55.803 0.074 0.000 0.810 475 Q CB 2.621 31.374 28.738 0.026 0.000 1.342 475 Q HN 0.630 nan 8.270 nan 0.000 0.427 476 V N 3.839 123.810 119.914 0.095 0.000 2.999 476 V HA 0.176 4.296 4.120 0.000 0.000 0.307 476 V C -0.873 175.311 176.094 0.149 0.000 1.084 476 V CA 0.323 62.681 62.300 0.097 0.000 1.155 476 V CB 0.966 32.833 31.823 0.074 0.000 0.975 476 V HN 0.864 nan 8.190 nan 0.000 0.490 477 H N 6.006 125.122 119.070 0.077 0.000 2.727 477 H HA 0.484 5.040 4.556 0.000 0.000 0.330 477 H C 0.115 175.493 175.328 0.084 0.000 0.986 477 H CA -0.219 55.895 56.048 0.110 0.000 1.251 477 H CB 1.198 31.093 29.762 0.222 0.000 1.493 477 H HN 0.884 nan 8.280 nan 0.000 0.515 478 R N 3.468 123.846 120.500 -0.203 0.000 2.808 478 R HA 0.309 4.649 4.340 0.000 0.000 0.248 478 R C 1.123 177.349 176.300 -0.125 0.000 1.539 478 R CA 0.484 56.525 56.100 -0.098 0.000 1.071 478 R CB -2.321 27.964 30.300 -0.026 0.000 1.172 478 R HN 0.680 nan 8.270 nan 0.000 0.579 479 I N 1.955 122.600 120.570 0.125 0.000 3.460 479 I HA 0.412 4.582 4.170 0.000 0.000 0.321 479 I C 1.472 177.556 176.117 -0.054 0.000 1.148 479 I CA 0.739 62.113 61.300 0.124 0.000 2.244 479 I CB -2.080 35.965 38.000 0.075 0.000 1.711 479 I HN 1.124 nan 8.210 nan 0.000 1.079 480 T N 4.734 119.219 114.554 -0.115 0.000 2.386 480 T HA 0.339 4.689 4.350 0.000 0.000 0.219 480 T C 1.303 175.907 174.700 -0.159 0.000 1.082 480 T CA 0.465 62.429 62.100 -0.227 0.000 1.319 480 T CB -0.756 68.034 68.868 -0.129 0.000 1.052 480 T HN 2.375 nan 8.240 nan 0.000 0.474 481 G N 3.412 112.089 108.800 -0.206 0.000 2.349 481 G HA2 0.118 4.078 3.960 0.000 0.000 0.279 481 G HA3 0.118 4.078 3.960 0.000 0.000 0.279 481 G C 0.797 175.664 174.900 -0.055 0.000 0.739 481 G CA 0.260 45.299 45.100 -0.101 0.000 1.132 481 G HN 0.939 nan 8.290 nan 0.000 0.306 482 K N 1.856 122.236 120.400 -0.033 0.000 3.257 482 K HA 0.453 4.773 4.320 0.000 0.000 0.185 482 K C 2.493 179.091 176.600 -0.002 0.000 1.120 482 K CA 0.831 57.109 56.287 -0.014 0.000 1.419 482 K CB 0.029 32.526 32.500 -0.005 0.000 1.952 482 K HN 0.412 nan 8.250 nan 0.000 0.477 483 T N -0.096 114.463 114.554 0.008 0.000 3.019 483 T HA 0.285 4.635 4.350 0.000 0.000 0.247 483 T C 1.924 176.639 174.700 0.025 0.000 0.992 483 T CA 0.649 62.758 62.100 0.015 0.000 1.036 483 T CB -0.414 68.463 68.868 0.016 0.000 1.063 483 T HN 0.104 nan 8.240 nan 0.000 0.476 484 V N 1.921 121.858 119.914 0.038 0.000 2.649 484 V HA 0.485 4.605 4.120 0.000 0.000 0.248 484 V C 1.887 178.000 176.094 0.032 0.000 1.054 484 V CA 1.568 63.908 62.300 0.067 0.000 1.073 484 V CB -1.662 30.240 31.823 0.131 0.000 0.699 484 V HN 0.597 nan 8.190 nan 0.000 0.463 485 T N 0.394 114.948 114.554 -0.001 0.000 2.793 485 T HA 0.382 4.732 4.350 0.000 0.000 0.289 485 T C 1.061 175.752 174.700 -0.015 0.000 0.956 485 T CA 0.598 62.677 62.100 -0.035 0.000 1.177 485 T CB -0.148 68.694 68.868 -0.043 0.000 0.897 485 T HN 0.764 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 0.145 4.495 4.350 0.000 0.000 0.247 486 T C 0.971 175.675 174.700 0.007 0.000 0.992 486 T CA 0.375 62.475 62.100 0.000 0.000 1.036 486 T CB -0.349 68.521 68.868 0.005 0.000 1.063 486 T HN 0.403 nan 8.240 nan 0.000 0.476 487 T N 3.825 118.377 114.554 -0.004 0.000 2.750 487 T HA 0.374 4.725 4.350 0.000 0.000 0.286 487 T C 0.278 175.008 174.700 0.051 0.000 0.911 487 T CA -0.056 62.051 62.100 0.012 0.000 1.130 487 T CB 0.459 69.324 68.868 -0.005 0.000 0.873 487 T HN 0.453 nan 8.240 nan 0.000 0.536 488 S N 3.224 118.961 115.700 0.063 0.000 2.561 488 S HA 0.110 4.580 4.470 0.000 0.000 0.294 488 S C -0.026 174.666 174.600 0.154 0.000 1.294 488 S CA -0.406 57.863 58.200 0.115 0.000 1.055 488 S CB -0.079 63.161 63.200 0.067 0.000 0.819 488 S HN 0.601 nan 8.310 nan 0.000 0.503 489 Y N 2.256 122.550 120.300 -0.009 0.000 2.679 489 Y HA 0.884 5.435 4.550 0.000 0.000 0.331 489 Y C -0.199 175.696 175.900 -0.009 0.000 1.183 489 Y CA -1.509 56.586 58.100 -0.008 0.000 1.290 489 Y CB 0.664 39.117 38.460 -0.012 0.000 1.489 489 Y HN 0.569 nan 8.280 nan 0.000 0.583 490 E N 0.845 120.638 120.200 -0.678 0.000 3.337 490 E HA 0.172 4.522 4.350 0.000 0.000 0.344 490 E C -2.175 174.241 176.600 -0.307 0.000 1.073 490 E CA -0.579 55.417 56.400 -0.675 0.000 0.873 490 E CB 1.223 30.719 29.700 -0.339 0.000 1.231 490 E HN 0.872 nan 8.360 nan 0.000 0.474 491 K N 4.316 124.569 120.400 -0.246 0.000 2.164 491 K HA 0.702 5.022 4.320 0.000 0.000 0.258 491 K C 0.288 176.844 176.600 -0.073 0.000 0.951 491 K CA -0.681 55.561 56.287 -0.075 0.000 0.844 491 K CB 1.585 34.086 32.500 0.002 0.000 1.099 491 K HN 0.351 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 0.472 4.643 4.170 0.000 0.000 0.314 492 I C -0.296 175.787 176.117 -0.055 0.000 1.126 492 I CA -1.335 59.932 61.300 -0.056 0.000 0.973 492 I CB 2.025 39.991 38.000 -0.057 0.000 1.252 492 I HN 0.236 nan 8.210 nan 0.000 0.463 493 V N -0.055 119.818 119.914 -0.068 0.000 3.184 493 V HA 0.869 4.990 4.120 0.000 0.000 0.308 493 V C 0.426 176.459 176.094 -0.102 0.000 1.243 493 V CA -0.216 62.038 62.300 -0.077 0.000 1.058 493 V CB 1.644 33.427 31.823 -0.067 0.000 1.183 493 V HN 1.056 nan 8.190 nan 0.000 0.471 494 G N 0.533 109.266 108.800 -0.112 0.000 3.698 494 G HA2 0.021 3.981 3.960 0.000 0.000 0.222 494 G HA3 0.021 3.981 3.960 0.000 0.000 0.222 494 G C 0.155 174.973 174.900 -0.137 0.000 0.908 494 G CA 0.410 45.429 45.100 -0.136 0.000 1.077 494 G HN 0.733 nan 8.290 nan 0.000 0.709 495 N N -1.295 117.339 118.700 -0.110 0.000 2.962 495 N HA -0.161 4.579 4.740 0.000 0.000 0.206 495 N C -0.070 175.378 175.510 -0.104 0.000 0.907 495 N CA 1.884 54.874 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 0.537 nan 8.380 nan 0.000 0.587 496 T N 1.076 115.555 114.554 -0.125 0.000 2.881 496 T HA 0.337 4.687 4.350 0.000 0.000 0.290 496 T C -0.261 174.378 174.700 -0.101 0.000 1.000 496 T CA -0.593 61.434 62.100 -0.121 0.000 0.978 496 T CB 2.641 71.380 68.868 -0.216 0.000 0.997 496 T HN 0.210 nan 8.240 nan 0.000 0.443 497 K N 2.417 122.789 120.400 -0.046 0.000 2.218 497 K HA 0.613 4.933 4.320 0.000 0.000 0.276 497 K C -0.540 176.064 176.600 0.006 0.000 1.022 497 K CA -0.559 55.714 56.287 -0.022 0.000 0.946 497 K CB 0.556 33.058 32.500 0.002 0.000 1.000 497 K HN 0.461 nan 8.250 nan 0.000 0.468 498 V N 3.058 122.978 119.914 0.009 0.000 2.808 498 V HA 0.440 4.561 4.120 0.000 0.000 0.308 498 V C -0.843 175.282 176.094 0.053 0.000 1.099 498 V CA -1.049 61.289 62.300 0.062 0.000 0.920 498 V CB 1.380 33.230 31.823 0.047 0.000 1.014 498 V HN 0.774 nan 8.190 nan 0.000 0.425 499 L N 2.667 123.938 121.223 0.080 0.000 2.488 499 L HA 0.719 5.059 4.340 0.000 0.000 0.249 499 L C 0.192 177.096 176.870 0.056 0.000 1.151 499 L CA -0.415 54.466 54.840 0.069 0.000 0.806 499 L CB 1.316 43.436 42.059 0.103 0.000 1.261 499 L HN 0.978 nan 8.230 nan 0.000 0.484 500 E N 1.149 121.368 120.200 0.032 0.000 2.428 500 E HA 0.328 4.678 4.350 0.000 0.000 0.307 500 E C -1.412 175.192 176.600 0.007 0.000 0.902 500 E CA -0.316 56.096 56.400 0.021 0.000 0.799 500 E CB 1.393 31.088 29.700 -0.008 0.000 1.351 500 E HN 0.500 nan 8.360 nan 0.000 0.392 501 I N 0.607 121.192 120.570 0.026 0.000 2.982 501 I HA 0.804 4.974 4.170 0.000 0.000 0.312 501 I C -2.569 173.542 176.117 -0.010 0.000 1.041 501 I CA -2.599 58.709 61.300 0.014 0.000 1.053 501 I CB 2.105 40.121 38.000 0.027 0.000 1.248 501 I HN 0.236 nan 8.210 nan 0.000 0.471 502 P HA 0.396 nan 4.420 nan 0.000 0.292 502 P C -1.270 176.000 177.300 -0.050 0.000 1.300 502 P CA -0.567 62.512 63.100 -0.035 0.000 0.900 502 P CB 2.326 34.011 31.700 -0.025 0.000 1.139 503 L N 2.591 123.767 121.223 -0.079 0.000 2.360 503 L HA 0.250 4.590 4.340 0.000 0.000 0.265 503 L C 0.661 177.482 176.870 -0.081 0.000 1.066 503 L CA -0.509 54.271 54.840 -0.100 0.000 0.929 503 L CB 0.361 42.321 42.059 -0.165 0.000 1.306 503 L HN 0.234 nan 8.230 nan 0.000 0.434 504 E N 2.943 123.121 120.200 -0.036 0.000 2.360 504 E HA 0.085 4.435 4.350 0.000 0.000 0.269 504 E C -1.751 174.862 176.600 0.022 0.000 1.022 504 E CA -1.814 54.585 56.400 -0.003 0.000 0.887 504 E CB 0.964 30.667 29.700 0.006 0.000 0.990 504 E HN 0.246 nan 8.360 nan 0.000 0.426 505 P HA -0.155 nan 4.420 nan 0.000 0.221 505 P C 1.169 178.512 177.300 0.072 0.000 1.150 505 P CA 1.479 64.644 63.100 0.109 0.000 0.800 505 P CB 0.193 31.986 31.700 0.156 0.000 0.787 506 K N -1.151 119.279 120.400 0.051 0.000 2.362 506 K HA -0.008 4.312 4.320 0.000 0.000 0.200 506 K C 0.657 177.276 176.600 0.031 0.000 1.046 506 K CA 1.108 57.417 56.287 0.038 0.000 0.952 506 K CB -0.514 32.003 32.500 0.029 0.000 0.753 506 K HN 0.054 nan 8.250 nan 0.000 0.466 507 N N 1.857 120.573 118.700 0.027 0.000 2.376 507 N HA -0.022 4.718 4.740 0.000 0.000 0.249 507 N C -0.589 174.936 175.510 0.025 0.000 1.140 507 N CA -0.019 53.042 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 1.419 120.144 118.700 0.043 0.000 2.710 508 N HA -0.243 4.497 4.740 0.000 0.000 0.249 508 N C -0.253 175.294 175.510 0.062 0.000 1.059 508 N CA 0.301 53.389 53.050 0.062 0.000 0.720 508 N CB -0.688 37.834 38.487 0.059 0.000 0.983 508 N HN 0.163 nan 8.380 nan 0.000 0.544 509 M N -3.012 116.610 119.600 0.036 0.000 2.393 509 M HA -0.307 4.173 4.480 0.000 0.000 0.201 509 M C 0.110 176.376 176.300 -0.057 0.000 0.403 509 M CA 1.612 56.903 55.300 -0.015 0.000 0.471 509 M CB -2.583 30.025 32.600 0.014 0.000 1.669 509 M HN 0.653 nan 8.290 nan 0.000 0.864 510 R N -0.753 119.721 120.500 -0.043 0.000 2.686 510 R HA 0.913 5.253 4.340 0.000 0.000 0.283 510 R C -0.777 175.483 176.300 -0.067 0.000 0.978 510 R CA -0.256 55.804 56.100 -0.067 0.000 0.897 510 R CB 2.216 32.500 30.300 -0.027 0.000 1.192 510 R HN 0.180 nan 8.270 nan 0.000 0.457 511 A N 1.421 124.182 122.820 -0.099 0.000 2.423 511 A HA 0.615 4.935 4.320 0.000 0.000 0.304 511 A C -0.859 176.677 177.584 -0.080 0.000 1.104 511 A CA -0.841 51.147 52.037 -0.082 0.000 0.757 511 A CB 2.232 21.178 19.000 -0.091 0.000 1.313 511 A HN 0.685 nan 8.150 nan 0.000 0.423 512 T N 2.128 116.653 114.554 -0.048 0.000 2.832 512 T HA 0.375 4.725 4.350 0.000 0.000 0.313 512 T C -0.324 174.342 174.700 -0.055 0.000 1.035 512 T CA 0.141 62.223 62.100 -0.030 0.000 0.950 512 T CB -0.466 68.402 68.868 0.000 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 -0.044 0.000 2.357 513 I HA 0.142 4.312 4.170 0.000 0.000 0.300 513 I C 0.878 176.898 176.117 -0.161 0.000 1.159 513 I CA -0.108 61.175 61.300 -0.029 0.000 1.339 513 I CB 0.068 38.122 38.000 0.090 0.000 1.458 513 I HN 0.567 nan 8.210 nan 0.000 0.577 514 D N 2.831 123.038 120.400 -0.321 0.000 2.540 514 D HA 0.039 4.679 4.640 0.000 0.000 0.229 514 D C 0.830 176.952 176.300 -0.297 0.000 1.250 514 D CA -0.147 53.407 54.000 -0.742 0.000 0.817 514 D CB -0.417 39.774 40.800 -1.016 0.000 1.060 514 D HN 0.458 nan 8.370 nan 0.000 0.508 515 C N -0.489 118.739 119.300 -0.120 0.000 2.849 515 C HA 0.900 5.360 4.460 0.000 0.000 0.271 515 C C 0.467 175.476 174.990 0.031 0.000 1.519 515 C CA -0.637 58.362 59.018 -0.032 0.000 1.783 515 C CB -0.941 26.804 27.740 0.009 0.000 2.869 515 C HN 0.337 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 0.809 5.129 4.320 0.000 0.000 0.291 516 A C 0.243 177.856 177.584 0.049 0.000 1.160 516 A CA 0.427 52.502 52.037 0.065 0.000 0.747 516 A CB 0.361 19.394 19.000 0.055 0.000 1.170 516 A HN 0.855 nan 8.150 nan 0.000 0.458 517 G N 0.599 109.475 108.800 0.127 0.000 2.613 517 G HA2 0.657 4.618 3.960 0.000 0.000 0.303 517 G HA3 0.657 4.618 3.960 0.000 0.000 0.303 517 G C -0.593 174.367 174.900 0.100 0.000 1.312 517 G CA -0.727 44.420 45.100 0.079 0.000 1.036 517 G HN 0.669 nan 8.290 nan 0.000 0.513 518 I N 0.762 121.407 120.570 0.125 0.000 2.448 518 I HA 0.223 4.393 4.170 0.000 0.000 0.281 518 I C -0.934 175.249 176.117 0.109 0.000 1.027 518 I CA -0.560 60.802 61.300 0.104 0.000 1.111 518 I CB 1.751 39.727 38.000 -0.040 0.000 1.236 518 I HN 0.221 nan 8.210 nan 0.000 0.452 519 L N 7.073 128.263 121.223 -0.055 0.000 2.326 519 L HA 0.481 4.821 4.340 0.000 0.000 0.278 519 L C -0.197 176.516 176.870 -0.261 0.000 1.092 519 L CA -0.021 54.534 54.840 -0.475 0.000 0.810 519 L CB 0.972 42.869 42.059 -0.271 0.000 1.153 519 L HN 0.434 nan 8.230 nan 0.000 0.439 520 K N 4.858 124.988 120.400 -0.451 0.000 2.213 520 K HA 0.578 4.898 4.320 0.000 0.000 0.270 520 K C -1.358 174.924 176.600 -0.531 0.000 1.002 520 K CA -0.269 55.650 56.287 -0.612 0.000 0.868 520 K CB 0.671 32.641 32.500 -0.885 0.000 1.093 520 K HN 0.729 nan 8.250 nan 0.000 0.454 521 L N 4.113 125.094 121.223 -0.403 0.000 2.375 521 L HA 0.518 4.858 4.340 0.000 0.000 0.268 521 L C 0.429 177.253 176.870 -0.076 0.000 1.058 521 L CA -1.170 53.558 54.840 -0.187 0.000 0.803 521 L CB 1.307 43.281 42.059 -0.141 0.000 1.212 521 L HN 0.577 nan 8.230 nan 0.000 0.451 522 R N 1.483 122.006 120.500 0.038 0.000 2.347 522 R HA 0.063 4.403 4.340 0.000 0.000 0.304 522 R C 0.773 177.159 176.300 0.144 0.000 1.072 522 R CA -0.491 55.681 56.100 0.120 0.000 0.980 522 R CB 0.432 30.799 30.300 0.113 0.000 0.986 522 R HN 0.509 nan 8.270 nan 0.000 0.448 523 N N 2.714 121.534 118.700 0.200 0.000 2.018 523 N HA -0.266 4.474 4.740 0.000 0.000 0.196 523 N C 1.700 177.338 175.510 0.214 0.000 1.043 523 N CA 2.066 55.310 53.050 0.323 0.000 0.856 523 N CB -0.573 38.008 38.487 0.157 0.000 1.042 523 N HN 0.704 nan 8.380 nan 0.000 0.423 524 A N 1.266 124.158 122.820 0.120 0.000 1.958 524 A HA -0.201 4.119 4.320 0.000 0.000 0.221 524 A C 1.619 179.236 177.584 0.056 0.000 1.178 524 A CA 2.077 54.160 52.037 0.076 0.000 0.642 524 A CB -0.584 18.446 19.000 0.050 0.000 0.816 524 A HN 0.226 nan 8.150 nan 0.000 0.453 525 D N -0.793 119.637 120.400 0.049 0.000 2.312 525 D HA -0.035 4.605 4.640 0.000 0.000 0.211 525 D C 1.578 177.869 176.300 -0.015 0.000 0.964 525 D CA 0.655 54.664 54.000 0.015 0.000 0.877 525 D CB 0.013 40.819 40.800 0.010 0.000 0.924 525 D HN 0.407 nan 8.370 nan 0.000 0.515 526 I N 0.497 121.057 120.570 -0.017 0.000 3.325 526 I HA 0.025 4.195 4.170 0.000 0.000 0.237 526 I C 0.459 176.525 176.117 -0.084 0.000 1.068 526 I CA 0.093 61.319 61.300 -0.122 0.000 1.511 526 I CB -1.088 36.696 38.000 -0.361 0.000 1.409 526 I HN -0.097 nan 8.210 nan 0.000 0.464 527 E N 3.060 123.267 120.200 0.013 0.000 3.311 527 E HA -0.144 4.207 4.350 0.000 0.000 0.264 527 E C 0.001 176.619 176.600 0.030 0.000 0.875 527 E CA 0.376 56.826 56.400 0.084 0.000 0.969 527 E CB -0.085 29.727 29.700 0.188 0.000 0.910 527 E HN 0.260 nan 8.360 nan 0.000 0.548 528 L N 1.368 122.600 121.223 0.015 0.000 3.730 528 L HA -0.288 4.052 4.340 0.000 0.000 0.410 528 L C -0.087 176.776 176.870 -0.012 0.000 1.234 528 L CA 0.622 55.466 54.840 0.006 0.000 0.911 528 L CB -1.551 40.519 42.059 0.018 0.000 1.942 528 L HN 0.598 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 0.446 4.786 4.340 0.000 0.000 0.307 529 R C 0.179 176.450 176.300 -0.048 0.000 0.965 529 R CA -0.872 55.205 56.100 -0.039 0.000 0.865 529 R CB 1.273 31.544 30.300 -0.047 0.000 1.174 529 R HN 0.049 nan 8.270 nan 0.000 0.455 530 K N 0.627 121.005 120.400 -0.037 0.000 3.330 530 K HA -0.124 4.196 4.320 0.000 0.000 0.284 530 K C -0.174 176.406 176.600 -0.034 0.000 1.264 530 K CA 0.899 57.163 56.287 -0.038 0.000 0.832 530 K CB -1.774 30.695 32.500 -0.051 0.000 1.394 530 K HN 1.197 nan 8.250 nan 0.000 0.516 531 G N 0.458 109.244 108.800 -0.024 0.000 3.316 531 G HA2 -0.115 3.845 3.960 0.000 0.000 0.445 531 G HA3 -0.115 3.845 3.960 0.000 0.000 0.445 531 G C -0.538 174.351 174.900 -0.017 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 0.396 120.592 120.200 -0.007 0.000 2.456 532 E HA 0.824 5.174 4.350 0.000 0.000 0.276 532 E C 0.466 177.078 176.600 0.020 0.000 0.981 532 E CA -0.168 56.233 56.400 0.001 0.000 0.814 532 E CB 1.874 31.571 29.700 -0.004 0.000 1.382 532 E HN 0.463 nan 8.360 nan 0.000 0.459 533 T N -0.969 113.608 114.554 0.037 0.000 3.286 533 T HA 0.072 4.422 4.350 0.000 0.000 0.271 533 T C -0.628 174.115 174.700 0.072 0.000 0.847 533 T CA -0.295 61.832 62.100 0.045 0.000 0.826 533 T CB 0.465 69.352 68.868 0.031 0.000 1.250 533 T HN 0.154 nan 8.240 nan 0.000 0.686 534 D N 2.490 122.950 120.400 0.100 0.000 2.372 534 D HA 0.438 5.079 4.640 0.000 0.000 0.243 534 D C 0.164 176.631 176.300 0.279 0.000 1.121 534 D CA -0.123 53.981 54.000 0.173 0.000 0.898 534 D CB 0.728 41.653 40.800 0.209 0.000 1.202 534 D HN 0.522 nan 8.370 nan 0.000 0.428 535 I N -2.525 118.166 120.570 0.202 0.000 2.608 535 I HA 0.573 4.743 4.170 0.000 0.000 0.295 535 I C 0.996 176.893 176.117 -0.366 0.000 1.049 535 I CA -1.004 60.340 61.300 0.072 0.000 1.063 535 I CB 2.261 40.267 38.000 0.009 0.000 1.248 535 I HN 0.327 nan 8.210 nan 0.000 0.424 536 G N 4.319 112.565 108.800 -0.924 0.000 2.430 536 G HA2 -0.046 3.914 3.960 0.000 0.000 0.216 536 G HA3 -0.046 3.914 3.960 0.000 0.000 0.216 536 G C 0.867 175.453 174.900 -0.524 0.000 1.146 536 G CA -0.260 43.989 45.100 -1.419 0.000 0.793 536 G HN 0.693 nan 8.290 nan 0.000 0.537 537 R N 0.823 121.150 120.500 -0.287 0.000 2.485 537 R HA 0.076 4.416 4.340 0.000 0.000 0.304 537 R C 0.584 176.824 176.300 -0.100 0.000 0.934 537 R CA 0.664 56.680 56.100 -0.139 0.000 1.102 537 R CB -0.053 30.198 30.300 -0.082 0.000 0.906 537 R HN 0.286 nan 8.270 nan 0.000 0.407 538 K N 1.165 121.530 120.400 -0.057 0.000 3.547 538 K HA -0.331 3.989 4.320 0.000 0.000 0.309 538 K C -0.401 176.196 176.600 -0.006 0.000 1.324 538 K CA 1.658 57.932 56.287 -0.022 0.000 0.988 538 K CB -1.139 31.349 32.500 -0.019 0.000 1.261 538 K HN 0.762 nan 8.250 nan 0.000 0.444 539 N N 1.095 119.783 118.700 -0.021 0.000 3.301 539 N HA 0.062 4.802 4.740 0.000 0.000 0.289 539 N C 0.464 176.105 175.510 0.219 0.000 1.343 539 N CA 0.330 53.421 53.050 0.069 0.000 1.136 539 N CB 0.468 38.953 38.487 -0.004 0.000 1.402 539 N HN 0.287 nan 8.380 nan 0.000 0.516 540 T N -2.117 112.529 114.554 0.153 0.000 3.132 540 T HA 0.223 4.573 4.350 0.000 0.000 0.274 540 T C 0.546 175.233 174.700 -0.022 0.000 1.011 540 T CA -0.385 61.817 62.100 0.169 0.000 0.899 540 T CB 0.168 69.106 68.868 0.116 0.000 1.089 540 T HN 0.164 nan 8.240 nan 0.000 0.543 541 R N 1.473 121.971 120.500 -0.003 0.000 2.393 541 R HA 0.641 4.981 4.340 0.000 0.000 0.310 541 R C -0.583 175.677 176.300 -0.066 0.000 0.968 541 R CA -0.472 55.578 56.100 -0.083 0.000 0.867 541 R CB 1.695 31.969 30.300 -0.043 0.000 1.124 541 R HN 0.319 nan 8.270 nan 0.000 0.450 542 V N 0.679 120.492 119.914 -0.168 0.000 3.156 542 V HA 0.733 4.854 4.120 0.000 0.000 0.311 542 V C -0.962 175.065 176.094 -0.112 0.000 1.208 542 V CA -1.073 61.156 62.300 -0.118 0.000 1.063 542 V CB 2.340 33.980 31.823 -0.305 0.000 1.098 542 V HN 0.777 nan 8.190 nan 0.000 0.452 543 R N 0.338 120.774 120.500 -0.106 0.000 2.673 543 R HA 0.648 4.988 4.340 0.000 0.000 0.281 543 R C -1.829 174.338 176.300 -0.222 0.000 0.991 543 R CA -0.825 55.196 56.100 -0.132 0.000 0.896 543 R CB 2.105 32.344 30.300 -0.103 0.000 1.201 543 R HN 0.710 nan 8.270 nan 0.000 0.457 544 L N 2.976 124.045 121.223 -0.256 0.000 2.319 544 L HA 0.257 4.597 4.340 0.000 0.000 0.280 544 L C -0.630 175.836 176.870 -0.672 0.000 1.099 544 L CA 0.114 54.676 54.840 -0.463 0.000 0.828 544 L CB 1.514 43.338 42.059 -0.391 0.000 1.150 544 L HN 0.297 nan 8.230 nan 0.000 0.442 545 V N 5.117 124.474 119.914 -0.930 0.000 2.435 545 V HA 0.493 4.613 4.120 0.000 0.000 0.290 545 V C -0.328 175.154 176.094 -1.021 0.000 1.030 545 V CA -0.586 61.130 62.300 -0.974 0.000 0.881 545 V CB 1.254 32.167 31.823 -1.517 0.000 0.983 545 V HN 0.396 nan 8.190 nan 0.000 0.445 546 F N 3.568 123.352 119.950 -0.277 0.000 2.577 546 F HA 0.907 5.434 4.527 0.000 0.000 0.318 546 F C 0.232 175.967 175.800 -0.108 0.000 1.065 546 F CA -0.864 57.043 58.000 -0.155 0.000 0.929 546 F CB 2.175 41.103 39.000 -0.120 0.000 1.237 546 F HN 0.560 nan 8.300 nan 0.000 0.468 547 R N -0.021 120.555 120.500 0.126 0.000 2.634 547 R HA 0.818 5.158 4.340 0.000 0.000 0.263 547 R C -2.329 173.898 176.300 -0.122 0.000 1.060 547 R CA -1.118 54.971 56.100 -0.019 0.000 0.898 547 R CB 1.500 31.783 30.300 -0.028 0.000 1.253 547 R HN 0.524 nan 8.270 nan 0.000 0.461 548 V N -1.419 118.346 119.914 -0.249 0.000 2.914 548 V HA 0.632 4.752 4.120 0.000 0.000 0.314 548 V C -0.965 174.869 176.094 -0.433 0.000 1.084 548 V CA -1.029 61.110 62.300 -0.270 0.000 0.963 548 V CB 1.935 33.631 31.823 -0.211 0.000 1.025 548 V HN 0.921 nan 8.190 nan 0.000 0.432 549 H N 2.961 121.991 119.070 -0.068 0.000 2.792 549 H HA 0.635 5.191 4.556 0.000 0.000 0.298 549 H C -0.554 174.723 175.328 -0.085 0.000 1.042 549 H CA -0.388 55.628 56.048 -0.054 0.000 1.300 549 H CB 1.320 31.067 29.762 -0.025 0.000 1.431 549 H HN 0.665 nan 8.280 nan 0.000 0.496 550 I N 5.704 126.252 120.570 -0.037 0.000 2.337 550 I HA 0.221 4.391 4.170 0.000 0.000 0.291 550 I C -2.222 173.903 176.117 0.013 0.000 1.046 550 I CA -1.976 59.275 61.300 -0.082 0.000 1.324 550 I CB 0.985 38.783 38.000 -0.336 0.000 1.409 550 I HN 0.331 nan 8.210 nan 0.000 0.494 551 P HA 0.277 nan 4.420 nan 0.000 0.290 551 P C -1.071 176.280 177.300 0.085 0.000 1.276 551 P CA -0.443 62.698 63.100 0.069 0.000 0.808 551 P CB 1.290 33.028 31.700 0.063 0.000 0.966 552 E N 1.047 121.296 120.200 0.081 0.000 2.199 552 E HA 0.140 4.490 4.350 0.000 0.000 0.265 552 E C 1.079 177.717 176.600 0.062 0.000 0.882 552 E CA -0.513 55.940 56.400 0.088 0.000 0.759 552 E CB 1.689 31.456 29.700 0.112 0.000 1.148 552 E HN 0.409 nan 8.360 nan 0.000 0.412 553 S N 1.641 117.372 115.700 0.052 0.000 2.413 553 S HA -0.253 4.217 4.470 0.000 0.000 0.237 553 S C 1.673 176.294 174.600 0.034 0.000 1.044 553 S CA 1.873 60.095 58.200 0.037 0.000 1.024 553 S CB -0.505 62.712 63.200 0.029 0.000 0.829 553 S HN 0.495 nan 8.310 nan 0.000 0.475 554 S N 0.863 116.587 115.700 0.039 0.000 2.723 554 S HA 0.366 4.836 4.470 0.000 0.000 0.231 554 S C 1.460 176.081 174.600 0.036 0.000 0.967 554 S CA 0.347 58.568 58.200 0.035 0.000 0.958 554 S CB -1.210 62.013 63.200 0.039 0.000 0.778 554 S HN 1.645 nan 8.310 nan 0.000 0.537 555 G N 0.996 109.818 108.800 0.037 0.000 2.176 555 G HA2 -0.317 3.644 3.960 0.000 0.000 0.252 555 G HA3 -0.317 3.644 3.960 0.000 0.000 0.252 555 G C -0.050 174.875 174.900 0.043 0.000 1.024 555 G CA 0.239 45.360 45.100 0.035 0.000 0.755 555 G HN 0.755 nan 8.290 nan 0.000 0.507 556 R N -0.590 119.942 120.500 0.054 0.000 2.589 556 R HA 0.767 5.107 4.340 0.000 0.000 0.293 556 R C -0.211 176.133 176.300 0.074 0.000 0.963 556 R CA -0.975 55.164 56.100 0.064 0.000 0.905 556 R CB 0.781 31.123 30.300 0.071 0.000 1.144 556 R HN 0.165 nan 8.270 nan 0.000 0.459 557 I N 4.598 125.216 120.570 0.078 0.000 2.355 557 I HA 0.251 4.422 4.170 0.000 0.000 0.288 557 I C -0.715 175.465 176.117 0.105 0.000 0.999 557 I CA -0.970 60.382 61.300 0.088 0.000 1.163 557 I CB 2.028 40.079 38.000 0.085 0.000 1.316 557 I HN 0.316 nan 8.210 nan 0.000 0.454 558 V N 5.432 125.397 119.914 0.085 0.000 2.364 558 V HA 0.280 4.400 4.120 0.000 0.000 0.272 558 V C 0.181 176.306 176.094 0.053 0.000 1.036 558 V CA -0.293 62.053 62.300 0.077 0.000 0.880 558 V CB 1.119 32.983 31.823 0.068 0.000 0.991 558 V HN 0.706 nan 8.190 nan 0.000 0.460 559 S N 6.431 122.184 115.700 0.089 0.000 2.448 559 S HA 0.653 5.123 4.470 0.000 0.000 0.320 559 S C -0.571 174.024 174.600 -0.009 0.000 1.071 559 S CA -0.468 57.757 58.200 0.042 0.000 1.113 559 S CB 0.918 64.238 63.200 0.200 0.000 0.972 559 S HN 0.399 nan 8.310 nan 0.000 0.465 560 L N 3.229 124.399 121.223 -0.088 0.000 2.334 560 L HA 0.582 4.922 4.340 0.000 0.000 0.276 560 L C -0.021 176.817 176.870 -0.052 0.000 1.014 560 L CA -0.132 54.681 54.840 -0.044 0.000 0.815 560 L CB 1.566 43.599 42.059 -0.043 0.000 1.268 560 L HN 0.663 nan 8.230 nan 0.000 0.428 561 Q N 1.157 120.957 119.800 0.000 0.000 2.304 561 Q HA 0.576 4.916 4.340 0.000 0.000 0.270 561 Q C -1.351 174.666 176.000 0.028 0.000 1.035 561 Q CA -0.408 55.407 55.803 0.020 0.000 0.781 561 Q CB 2.099 30.869 28.738 0.053 0.000 1.261 561 Q HN 0.633 nan 8.270 nan 0.000 0.444 562 T N 1.870 116.452 114.554 0.047 0.000 2.840 562 T HA 0.781 5.131 4.350 0.000 0.000 0.287 562 T C -1.321 173.428 174.700 0.083 0.000 0.991 562 T CA -0.250 61.888 62.100 0.063 0.000 0.964 562 T CB 1.079 69.983 68.868 0.061 0.000 0.954 562 T HN 0.619 nan 8.240 nan 0.000 0.438 563 A N 3.941 126.776 122.820 0.025 0.000 2.305 563 A HA 0.739 5.059 4.320 0.000 0.000 0.322 563 A C 0.723 178.321 177.584 0.023 0.000 1.187 563 A CA -0.549 51.472 52.037 -0.027 0.000 0.825 563 A CB 0.731 19.692 19.000 -0.065 0.000 1.164 563 A HN 1.159 nan 8.150 nan 0.000 0.498 564 S N 2.686 118.400 115.700 0.023 0.000 2.626 564 S HA 0.197 4.667 4.470 0.000 0.000 0.257 564 S C 0.238 174.844 174.600 0.010 0.000 1.288 564 S CA -0.292 57.940 58.200 0.055 0.000 0.980 564 S CB -0.072 63.175 63.200 0.079 0.000 0.975 564 S HN 0.741 nan 8.310 nan 0.000 0.577 565 N N 1.584 120.295 118.700 0.019 0.000 2.415 565 N HA 0.301 5.041 4.740 0.000 0.000 0.248 565 N C -2.674 172.829 175.510 -0.012 0.000 1.271 565 N CA -1.024 52.031 53.050 0.008 0.000 0.913 565 N CB 0.057 38.556 38.487 0.019 0.000 1.129 565 N HN 0.479 nan 8.380 nan 0.000 0.444 566 P HA 0.049 nan 4.420 nan 0.000 0.267 566 P C -0.784 176.486 177.300 -0.050 0.000 1.200 566 P CA 0.626 63.703 63.100 -0.037 0.000 0.772 566 P CB 0.532 32.217 31.700 -0.026 0.000 0.855 567 I N 1.278 121.794 120.570 -0.091 0.000 2.545 567 I HA 0.321 4.491 4.170 0.000 0.000 0.292 567 I C 0.230 176.230 176.117 -0.194 0.000 1.040 567 I CA -0.995 60.235 61.300 -0.117 0.000 1.068 567 I CB 2.104 40.041 38.000 -0.107 0.000 1.251 567 I HN 0.205 nan 8.210 nan 0.000 0.424 568 E N 3.950 123.965 120.200 -0.308 0.000 2.200 568 E HA 0.282 4.632 4.350 0.000 0.000 0.283 568 E C -0.461 175.971 176.600 -0.279 0.000 1.015 568 E CA -0.228 55.937 56.400 -0.391 0.000 0.819 568 E CB 1.294 30.521 29.700 -0.787 0.000 1.081 568 E HN 0.677 nan 8.360 nan 0.000 0.397 569 C N 2.986 122.176 119.300 -0.184 0.000 3.019 569 C HA 0.225 4.685 4.460 0.000 0.000 0.295 569 C C 0.700 175.710 174.990 0.034 0.000 1.256 569 C CA 0.431 59.402 59.018 -0.077 0.000 1.706 569 C CB -0.836 26.775 27.740 -0.216 0.000 2.153 569 C HN 0.782 nan 8.230 nan 0.000 0.618 570 S N 1.031 116.748 115.700 0.029 0.000 2.585 570 S HA 0.180 4.651 4.470 0.000 0.000 0.273 570 S C -0.293 174.351 174.600 0.074 0.000 1.339 570 S CA -0.109 58.137 58.200 0.076 0.000 1.028 570 S CB 0.399 63.636 63.200 0.062 0.000 0.906 570 S HN 0.608 nan 8.310 nan 0.000 0.528 571 Q N 1.628 121.480 119.800 0.086 0.000 2.300 571 Q HA 0.073 4.413 4.340 0.000 0.000 0.280 571 Q C 0.327 176.358 176.000 0.053 0.000 1.033 571 Q CA -0.183 55.660 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 2.253 122.783 120.500 0.049 0.000 2.738 572 R HA 0.092 4.432 4.340 0.000 0.000 0.268 572 R C -0.453 175.833 176.300 -0.023 0.000 1.062 572 R CA -0.117 56.004 56.100 0.035 0.000 1.158 572 R CB 0.622 30.931 30.300 0.015 0.000 1.046 572 R HN 0.722 nan 8.270 nan 0.000 0.493 573 S N 1.266 116.951 115.700 -0.026 0.000 2.558 573 S HA 0.091 4.561 4.470 0.000 0.000 0.287 573 S C -0.012 174.512 174.600 -0.126 0.000 1.321 573 S CA -0.065 58.106 58.200 -0.049 0.000 1.048 573 S CB 0.984 64.167 63.200 -0.028 0.000 0.844 573 S HN 0.678 nan 8.310 nan 0.000 0.512 574 A N 3.282 126.035 122.820 -0.113 0.000 2.313 574 A HA 0.347 4.667 4.320 0.000 0.000 0.261 574 A C 0.097 177.586 177.584 -0.158 0.000 1.090 574 A CA -0.449 51.486 52.037 -0.170 0.000 0.807 574 A CB 0.017 18.976 19.000 -0.069 0.000 1.055 574 A HN 0.857 nan 8.150 nan 0.000 0.492 575 H N 1.046 120.124 119.070 0.013 0.000 2.683 575 H HA 0.185 4.742 4.556 0.000 0.000 0.339 575 H C 0.162 175.497 175.328 0.011 0.000 1.081 575 H CA 0.365 56.422 56.048 0.016 0.000 1.432 575 H CB 0.551 30.325 29.762 0.021 0.000 1.462 575 H HN 0.690 nan 8.280 nan 0.000 0.557 576 E N 1.710 121.992 120.200 0.137 0.000 2.292 576 E HA 0.279 4.630 4.350 0.000 0.000 0.258 576 E C 0.049 176.687 176.600 0.064 0.000 1.115 576 E CA -0.880 55.561 56.400 0.069 0.000 0.929 576 E CB 1.391 31.113 29.700 0.036 0.000 1.161 576 E HN 0.331 nan 8.360 nan 0.000 0.453 577 L N 3.573 124.813 121.223 0.028 0.000 2.315 577 L HA 0.214 4.554 4.340 0.000 0.000 0.283 577 L C -1.992 174.884 176.870 0.010 0.000 1.089 577 L CA -1.860 52.991 54.840 0.019 0.000 0.833 577 L CB 0.414 42.473 42.059 0.000 0.000 1.170 577 L HN 0.188 nan 8.230 nan 0.000 0.442 578 P HA 0.118 nan 4.420 nan 0.000 0.271 578 P C -1.080 176.250 177.300 0.050 0.000 1.216 578 P CA -0.060 63.085 63.100 0.076 0.000 0.771 578 P CB 0.901 32.752 31.700 0.253 0.000 0.864 579 M N 2.497 122.053 119.600 -0.073 0.000 2.321 579 M HA 0.395 4.875 4.480 0.000 0.000 0.315 579 M C -0.655 175.665 176.300 0.035 0.000 1.052 579 M CA -1.121 54.159 55.300 -0.034 0.000 0.936 579 M CB 2.486 35.032 32.600 -0.089 0.000 1.639 579 M HN -0.036 nan 8.290 nan 0.000 0.433 580 V N 3.190 123.177 119.914 0.120 0.000 2.313 580 V HA 0.216 4.336 4.120 0.000 0.000 0.278 580 V C 0.394 176.549 176.094 0.102 0.000 1.017 580 V CA -0.197 62.221 62.300 0.196 0.000 0.823 580 V CB 0.939 32.877 31.823 0.191 0.000 1.010 580 V HN 0.926 nan 8.190 nan 0.000 0.443 581 E N 3.248 123.508 120.200 0.100 0.000 2.162 581 E HA 0.233 4.583 4.350 0.000 0.000 0.193 581 E C 0.817 177.460 176.600 0.072 0.000 0.953 581 E CA 0.138 56.575 56.400 0.061 0.000 0.849 581 E CB 0.743 30.465 29.700 0.035 0.000 0.810 581 E HN 0.400 nan 8.360 nan 0.000 0.470 582 R N 0.692 121.249 120.500 0.094 0.000 2.912 582 R HA 0.321 4.661 4.340 0.000 0.000 0.262 582 R C -1.307 175.058 176.300 0.107 0.000 1.057 582 R CA -0.425 55.725 56.100 0.084 0.000 0.981 582 R CB 2.075 32.412 30.300 0.061 0.000 1.201 582 R HN 0.081 nan 8.270 nan 0.000 0.484 583 Q N 0.350 120.210 119.800 0.099 0.000 2.327 583 Q HA 0.181 4.521 4.340 0.000 0.000 0.265 583 Q C -0.920 175.126 176.000 0.077 0.000 0.993 583 Q CA -0.678 55.190 55.803 0.109 0.000 0.885 583 Q CB 1.719 30.584 28.738 0.213 0.000 1.379 583 Q HN 0.583 nan 8.270 nan 0.000 0.408 584 D N 1.485 121.906 120.400 0.035 0.000 2.340 584 D HA 0.083 4.723 4.640 0.000 0.000 0.220 584 D C -0.487 175.846 176.300 0.054 0.000 1.039 584 D CA 0.297 54.313 54.000 0.026 0.000 0.866 584 D CB 0.539 41.329 40.800 -0.018 0.000 0.913 584 D HN 0.436 nan 8.370 nan 0.000 0.523 585 T N -0.213 114.406 114.554 0.109 0.000 2.952 585 T HA 0.271 4.621 4.350 0.000 0.000 0.305 585 T C -0.384 174.468 174.700 0.253 0.000 1.064 585 T CA -0.743 61.457 62.100 0.166 0.000 1.008 585 T CB 2.342 71.343 68.868 0.222 0.000 1.078 585 T HN -0.158 nan 8.240 nan 0.000 0.459 586 D N 0.925 121.380 120.400 0.092 0.000 2.479 586 D HA 0.184 4.824 4.640 0.000 0.000 0.216 586 D C 0.737 176.622 176.300 -0.691 0.000 1.110 586 D CA 0.231 54.199 54.000 -0.054 0.000 0.841 586 D CB 0.914 41.694 40.800 -0.033 0.000 1.040 586 D HN 0.622 nan 8.370 nan 0.000 0.505 587 S N -0.297 115.007 115.700 -0.660 0.000 2.636 587 S HA 0.658 5.128 4.470 0.000 0.000 0.266 587 S C -0.696 173.778 174.600 -0.211 0.000 1.147 587 S CA -0.731 56.922 58.200 -0.913 0.000 0.815 587 S CB 2.346 65.364 63.200 -0.303 0.000 1.119 587 S HN 0.343 nan 8.310 nan 0.000 0.470 588 C N -0.341 118.957 119.300 -0.003 0.000 3.167 588 C HA 0.611 5.071 4.460 0.000 0.000 0.348 588 C C -1.150 173.991 174.990 0.253 0.000 1.394 588 C CA -1.249 57.868 59.018 0.164 0.000 1.204 588 C CB -0.738 27.172 27.740 0.282 0.000 1.467 588 C HN 1.150 nan 8.230 nan 0.000 0.446 589 L N 1.901 123.257 121.223 0.222 0.000 2.473 589 L HA 0.291 4.631 4.340 0.000 0.000 0.268 589 L C 2.030 179.040 176.870 0.233 0.000 1.215 589 L CA 0.105 55.054 54.840 0.182 0.000 0.823 589 L CB 0.658 42.800 42.059 0.138 0.000 1.099 589 L HN 0.856 nan 8.230 nan 0.000 0.483 590 V N -1.109 118.811 119.914 0.011 0.000 2.546 590 V HA -0.343 3.778 4.120 0.000 0.000 0.254 590 V C 1.837 177.887 176.094 -0.072 0.000 1.076 590 V CA 1.619 63.847 62.300 -0.119 0.000 1.087 590 V CB -1.421 30.232 31.823 -0.284 0.000 0.674 590 V HN 0.681 nan 8.190 nan 0.000 0.470 591 Y N 2.382 122.711 120.300 0.048 0.000 2.274 591 Y HA 0.296 4.847 4.550 0.000 0.000 0.290 591 Y C 2.142 178.080 175.900 0.063 0.000 1.145 591 Y CA 0.672 58.788 58.100 0.027 0.000 1.203 591 Y CB -1.255 37.219 38.460 0.023 0.000 0.984 591 Y HN 0.545 nan 8.280 nan 0.000 0.533 592 G N -0.707 108.277 108.800 0.306 0.000 2.575 592 G HA2 0.004 3.964 3.960 0.000 0.000 0.267 592 G HA3 0.004 3.964 3.960 0.000 0.000 0.267 592 G C 1.072 176.070 174.900 0.164 0.000 1.264 592 G CA 0.595 45.857 45.100 0.270 0.000 0.935 592 G HN 1.296 nan 8.290 nan 0.000 0.568 593 G N -3.149 105.695 108.800 0.074 0.000 2.234 593 G HA2 -0.108 3.852 3.960 0.000 0.000 0.235 593 G HA3 -0.108 3.852 3.960 0.000 0.000 0.235 593 G C 0.505 175.419 174.900 0.024 0.000 0.997 593 G CA 1.467 46.589 45.100 0.036 0.000 0.623 593 G HN 1.345 nan 8.290 nan 0.000 0.514 594 Q N 0.485 120.310 119.800 0.042 0.000 2.396 594 Q HA 0.480 4.820 4.340 0.000 0.000 0.221 594 Q C 0.329 176.331 176.000 0.003 0.000 1.025 594 Q CA -0.141 55.684 55.803 0.036 0.000 0.946 594 Q CB 0.551 29.332 28.738 0.070 0.000 1.224 594 Q HN 0.645 nan 8.270 nan 0.000 0.539 595 Q N 0.717 120.525 119.800 0.013 0.000 2.230 595 Q HA 0.567 4.907 4.340 0.000 0.000 0.253 595 Q C -1.246 174.741 176.000 -0.022 0.000 0.919 595 Q CA -0.278 55.528 55.803 0.004 0.000 0.908 595 Q CB 1.223 29.994 28.738 0.054 0.000 1.245 595 Q HN 0.644 nan 8.270 nan 0.000 0.437 596 M N 4.580 124.134 119.600 -0.077 0.000 2.464 596 M HA 0.525 5.006 4.480 0.000 0.000 0.308 596 M C -1.840 174.335 176.300 -0.208 0.000 1.127 596 M CA -0.643 54.590 55.300 -0.113 0.000 0.913 596 M CB 1.590 34.100 32.600 -0.150 0.000 1.689 596 M HN 0.651 nan 8.290 nan 0.000 0.445 597 I N 4.827 125.252 120.570 -0.242 0.000 2.378 597 I HA 0.337 4.507 4.170 0.000 0.000 0.291 597 I C -1.359 174.622 176.117 -0.227 0.000 0.992 597 I CA -0.988 60.066 61.300 -0.409 0.000 1.154 597 I CB 1.790 39.468 38.000 -0.537 0.000 1.315 597 I HN 0.533 nan 8.210 nan 0.000 0.448 598 L N 5.988 127.076 121.223 -0.225 0.000 2.265 598 L HA 0.372 4.712 4.340 0.000 0.000 0.289 598 L C 0.144 177.074 176.870 0.100 0.000 1.033 598 L CA -0.058 54.751 54.840 -0.052 0.000 0.814 598 L CB 1.320 43.308 42.059 -0.119 0.000 1.203 598 L HN 0.510 nan 8.230 nan 0.000 0.423 599 T N 2.611 117.258 114.554 0.154 0.000 2.771 599 T HA 0.783 5.133 4.350 0.000 0.000 0.291 599 T C 0.495 175.356 174.700 0.269 0.000 0.954 599 T CA -0.207 62.011 62.100 0.197 0.000 1.045 599 T CB 1.385 70.309 68.868 0.093 0.000 0.917 599 T HN 0.824 nan 8.240 nan 0.000 0.484 600 G N 2.033 110.981 108.800 0.247 0.000 2.604 600 G HA2 0.592 4.552 3.960 0.000 0.000 0.242 600 G HA3 0.592 4.552 3.960 0.000 0.000 0.242 600 G C -1.934 172.694 174.900 -0.452 0.000 1.208 600 G CA -0.633 44.404 45.100 -0.106 0.000 0.912 600 G HN 0.563 nan 8.290 nan 0.000 0.502 601 Q N -0.204 119.142 119.800 -0.756 0.000 2.377 601 Q HA 0.429 4.769 4.340 0.000 0.000 0.279 601 Q C -0.937 174.687 176.000 -0.626 0.000 1.049 601 Q CA -0.907 54.569 55.803 -0.546 0.000 0.825 601 Q CB 2.171 30.755 28.738 -0.257 0.000 1.401 601 Q HN 0.554 nan 8.270 nan 0.000 0.404 602 N N 0.543 119.018 118.700 -0.375 0.000 2.780 602 N HA -0.154 4.586 4.740 0.000 0.000 0.248 602 N C -1.286 174.171 175.510 -0.088 0.000 1.102 602 N CA 0.874 53.814 53.050 -0.183 0.000 0.697 602 N CB -1.220 37.203 38.487 -0.108 0.000 1.028 602 N HN 0.322 nan 8.380 nan 0.000 0.554 603 F N 0.800 120.776 119.950 0.044 0.000 2.370 603 F HA 0.630 5.157 4.527 0.000 0.000 0.324 603 F C 1.754 177.582 175.800 0.047 0.000 1.116 603 F CA -0.351 57.678 58.000 0.047 0.000 1.123 603 F CB 1.056 40.089 39.000 0.056 0.000 1.238 603 F HN 0.121 nan 8.300 nan 0.000 0.536 604 T N -3.226 111.484 114.554 0.260 0.000 2.618 604 T HA 0.333 4.683 4.350 0.000 0.000 0.286 604 T C 0.649 175.412 174.700 0.104 0.000 1.027 604 T CA 0.068 62.259 62.100 0.151 0.000 1.063 604 T CB 0.882 69.826 68.868 0.126 0.000 1.440 604 T HN 0.427 nan 8.240 nan 0.000 0.505 605 S N -0.526 115.216 115.700 0.070 0.000 2.470 605 S HA 0.084 4.554 4.470 0.000 0.000 0.225 605 S C 1.179 175.796 174.600 0.029 0.000 1.006 605 S CA 0.142 58.366 58.200 0.040 0.000 0.934 605 S CB -0.422 62.793 63.200 0.026 0.000 0.778 605 S HN 0.679 nan 8.310 nan 0.000 0.517 606 E N 1.847 122.071 120.200 0.040 0.000 2.479 606 E HA 0.216 4.566 4.350 0.000 0.000 0.193 606 E C -0.151 176.443 176.600 -0.010 0.000 1.049 606 E CA -0.065 56.344 56.400 0.016 0.000 0.870 606 E CB 0.218 29.942 29.700 0.039 0.000 0.944 606 E HN 0.409 nan 8.360 nan 0.000 0.492 607 S N 1.678 117.390 115.700 0.020 0.000 2.552 607 S HA 0.072 4.543 4.470 0.000 0.000 0.289 607 S C 0.271 174.865 174.600 -0.010 0.000 1.304 607 S CA 0.576 58.790 58.200 0.023 0.000 1.063 607 S CB 0.801 64.039 63.200 0.063 0.000 0.848 607 S HN 0.078 nan 8.310 nan 0.000 0.499 608 K N 1.336 121.733 120.400 -0.006 0.000 2.328 608 K HA 0.664 4.984 4.320 0.000 0.000 0.246 608 K C -1.403 175.182 176.600 -0.026 0.000 0.955 608 K CA -0.807 55.468 56.287 -0.021 0.000 0.817 608 K CB 1.977 34.469 32.500 -0.013 0.000 1.208 608 K HN 0.310 nan 8.250 nan 0.000 0.432 609 V N 2.553 122.429 119.914 -0.064 0.000 2.443 609 V HA 0.290 4.410 4.120 0.000 0.000 0.293 609 V C -0.682 175.331 176.094 -0.136 0.000 1.021 609 V CA -0.895 61.351 62.300 -0.090 0.000 0.848 609 V CB 1.618 33.390 31.823 -0.085 0.000 0.998 609 V HN 0.445 nan 8.190 nan 0.000 0.424 610 V N 5.065 124.755 119.914 -0.373 0.000 2.547 610 V HA 0.560 4.680 4.120 0.000 0.000 0.299 610 V C -0.708 175.132 176.094 -0.423 0.000 1.040 610 V CA -0.591 61.425 62.300 -0.473 0.000 0.913 610 V CB 1.839 33.158 31.823 -0.840 0.000 0.992 610 V HN 0.638 nan 8.190 nan 0.000 0.449 611 F N 2.663 122.365 119.950 -0.413 0.000 2.467 611 F HA 0.680 5.207 4.527 0.000 0.000 0.336 611 F C 0.591 176.142 175.800 -0.415 0.000 1.123 611 F CA -0.261 57.579 58.000 -0.267 0.000 0.964 611 F CB 2.142 41.008 39.000 -0.223 0.000 1.136 611 F HN 0.656 nan 8.300 nan 0.000 0.447 612 T N -0.178 114.394 114.554 0.030 0.000 2.864 612 T HA 0.647 4.998 4.350 0.000 0.000 0.289 612 T C -1.105 173.877 174.700 0.470 0.000 1.082 612 T CA -0.900 61.287 62.100 0.145 0.000 1.009 612 T CB 2.420 71.358 68.868 0.117 0.000 1.234 612 T HN 0.532 nan 8.240 nan 0.000 0.526 613 E N 0.373 120.857 120.200 0.473 0.000 2.290 613 E HA 0.398 4.748 4.350 0.000 0.000 0.274 613 E C -1.142 175.621 176.600 0.273 0.000 0.889 613 E CA -0.891 55.772 56.400 0.438 0.000 0.760 613 E CB 1.507 31.524 29.700 0.528 0.000 1.206 613 E HN 0.385 nan 8.360 nan 0.000 0.419 614 K N 1.334 121.859 120.400 0.209 0.000 2.166 614 K HA 0.426 4.746 4.320 0.000 0.000 0.245 614 K C 0.092 176.766 176.600 0.124 0.000 0.967 614 K CA -0.533 55.842 56.287 0.147 0.000 0.863 614 K CB 1.690 34.261 32.500 0.118 0.000 1.107 614 K HN 0.671 nan 8.250 nan 0.000 0.436 615 T N -2.630 111.981 114.554 0.096 0.000 2.912 615 T HA 0.175 4.525 4.350 0.000 0.000 0.280 615 T C 1.186 175.923 174.700 0.061 0.000 0.989 615 T CA -0.539 61.606 62.100 0.075 0.000 0.995 615 T CB 0.767 69.673 68.868 0.063 0.000 1.077 615 T HN 0.425 nan 8.240 nan 0.000 0.531 616 T N 1.163 115.746 114.554 0.048 0.000 2.869 616 T HA -0.118 4.232 4.350 0.000 0.000 0.270 616 T C 0.970 175.691 174.700 0.035 0.000 1.082 616 T CA 1.995 64.117 62.100 0.038 0.000 1.123 616 T CB -0.569 68.316 68.868 0.028 0.000 0.856 616 T HN 0.746 nan 8.240 nan 0.000 0.499 617 D N 0.352 120.774 120.400 0.037 0.000 2.106 617 D HA 0.276 4.917 4.640 0.000 0.000 0.203 617 D C 1.824 178.145 176.300 0.035 0.000 0.977 617 D CA 1.252 55.271 54.000 0.032 0.000 0.844 617 D CB -0.150 40.668 40.800 0.031 0.000 1.002 617 D HN 0.467 nan 8.370 nan 0.000 0.461 618 G N -0.679 108.148 108.800 0.044 0.000 3.288 618 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 618 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 618 G C -0.079 174.853 174.900 0.053 0.000 0.944 618 G CA -0.499 44.629 45.100 0.047 0.000 0.854 618 G HN 0.169 nan 8.290 nan 0.000 0.632 619 Q N 1.775 121.608 119.800 0.054 0.000 2.263 619 Q HA 0.409 4.749 4.340 0.000 0.000 0.270 619 Q C 0.557 176.605 176.000 0.080 0.000 1.104 619 Q CA 0.158 55.996 55.803 0.058 0.000 0.909 619 Q CB 0.286 29.055 28.738 0.052 0.000 1.214 619 Q HN 0.512 nan 8.270 nan 0.000 0.400 620 Q N 4.274 124.125 119.800 0.084 0.000 2.297 620 Q HA 0.147 4.487 4.340 0.000 0.000 0.267 620 Q C 0.182 176.257 176.000 0.125 0.000 1.006 620 Q CA 0.022 55.894 55.803 0.114 0.000 0.896 620 Q CB 0.494 29.295 28.738 0.104 0.000 1.186 620 Q HN 0.911 nan 8.270 nan 0.000 0.392 621 I N 1.010 121.683 120.570 0.171 0.000 4.154 621 I HA 0.482 4.652 4.170 0.000 0.000 0.334 621 I C -0.730 175.556 176.117 0.281 0.000 1.371 621 I CA -0.554 60.851 61.300 0.175 0.000 1.110 621 I CB 0.423 38.507 38.000 0.140 0.000 1.085 621 I HN 0.503 nan 8.210 nan 0.000 0.398 622 W N 1.955 123.288 121.300 0.054 0.000 3.573 622 W HA 0.572 5.232 4.660 0.000 0.000 0.306 622 W C -1.851 174.709 176.519 0.069 0.000 1.227 622 W CA -0.679 56.691 57.345 0.041 0.000 1.212 622 W CB 1.336 30.817 29.460 0.034 0.000 1.331 622 W HN 0.015 nan 8.180 nan 0.000 0.524 623 E N 5.382 125.298 120.200 -0.474 0.000 2.278 623 E HA 0.597 4.947 4.350 0.000 0.000 0.272 623 E C -1.734 174.421 176.600 -0.741 0.000 0.890 623 E CA -0.868 55.215 56.400 -0.528 0.000 0.770 623 E CB 1.629 31.214 29.700 -0.192 0.000 1.212 623 E HN 0.414 nan 8.360 nan 0.000 0.415 624 M N 3.524 122.653 119.600 -0.785 0.000 2.322 624 M HA 0.288 4.768 4.480 0.000 0.000 0.285 624 M C -1.684 174.424 176.300 -0.319 0.000 1.119 624 M CA -0.451 54.522 55.300 -0.544 0.000 0.953 624 M CB 1.960 34.152 32.600 -0.679 0.000 1.701 624 M HN 0.464 nan 8.290 nan 0.000 0.479 625 E N 2.700 122.783 120.200 -0.196 0.000 2.343 625 E HA 0.748 5.098 4.350 0.000 0.000 0.269 625 E C -1.248 175.281 176.600 -0.119 0.000 1.047 625 E CA -0.414 55.907 56.400 -0.132 0.000 0.874 625 E CB 1.137 30.777 29.700 -0.100 0.000 1.033 625 E HN 0.817 nan 8.360 nan 0.000 0.409 626 A N 3.318 126.087 122.820 -0.085 0.000 2.288 626 A HA 0.330 4.650 4.320 0.000 0.000 0.320 626 A C -0.282 177.246 177.584 -0.093 0.000 1.217 626 A CA -0.640 51.324 52.037 -0.120 0.000 0.840 626 A CB 1.228 20.162 19.000 -0.110 0.000 1.179 626 A HN 0.650 nan 8.150 nan 0.000 0.504 627 T N 2.294 116.794 114.554 -0.091 0.000 2.867 627 T HA 0.301 4.651 4.350 0.000 0.000 0.297 627 T C 0.342 175.007 174.700 -0.058 0.000 0.989 627 T CA 0.356 62.416 62.100 -0.066 0.000 1.159 627 T CB 0.025 68.860 68.868 -0.056 0.000 0.928 627 T HN 0.405 nan 8.240 nan 0.000 0.538 628 V N 2.295 122.181 119.914 -0.047 0.000 2.539 628 V HA 0.462 4.583 4.120 0.000 0.000 0.292 628 V C 0.738 176.821 176.094 -0.019 0.000 1.045 628 V CA -0.702 61.578 62.300 -0.033 0.000 0.945 628 V CB 1.494 33.292 31.823 -0.041 0.000 0.993 628 V HN 1.023 nan 8.190 nan 0.000 0.464 629 D N 2.945 123.348 120.400 0.005 0.000 2.494 629 D HA 0.481 5.121 4.640 0.000 0.000 0.217 629 D C 1.016 177.281 176.300 -0.058 0.000 1.153 629 D CA 0.186 54.166 54.000 -0.034 0.000 0.954 629 D CB 0.915 41.683 40.800 -0.054 0.000 1.034 629 D HN 0.840 nan 8.370 nan 0.000 0.518 630 K N -0.459 119.914 120.400 -0.046 0.000 2.211 630 K HA -0.028 4.292 4.320 0.000 0.000 0.204 630 K C 2.038 178.598 176.600 -0.066 0.000 1.047 630 K CA 1.892 58.155 56.287 -0.040 0.000 0.935 630 K CB -1.266 31.217 32.500 -0.028 0.000 0.728 630 K HN 0.749 nan 8.250 nan 0.000 0.452 631 D N -0.439 119.906 120.400 -0.091 0.000 2.310 631 D HA 0.078 4.718 4.640 0.000 0.000 0.212 631 D C 2.124 178.319 176.300 -0.176 0.000 0.965 631 D CA 2.073 56.008 54.000 -0.109 0.000 0.879 631 D CB -0.417 40.323 40.800 -0.099 0.000 0.921 631 D HN 0.680 nan 8.370 nan 0.000 0.510 632 K N -0.858 119.374 120.400 -0.279 0.000 2.424 632 K HA 0.690 5.010 4.320 0.000 0.000 0.198 632 K C 1.670 178.025 176.600 -0.408 0.000 1.190 632 K CA 0.950 56.924 56.287 -0.523 0.000 0.935 632 K CB -0.651 31.198 32.500 -1.085 0.000 1.087 632 K HN 0.879 nan 8.250 nan 0.000 0.524 633 S N 1.042 116.652 115.700 -0.150 0.000 2.563 633 S HA 0.472 4.942 4.470 0.000 0.000 0.294 633 S C 0.577 175.256 174.600 0.131 0.000 1.279 633 S CA 0.523 58.816 58.200 0.155 0.000 1.069 633 S CB -0.402 62.867 63.200 0.114 0.000 0.828 633 S HN 1.064 nan 8.310 nan 0.000 0.497 634 Q N 2.929 122.866 119.800 0.228 0.000 2.486 634 Q HA 0.780 5.120 4.340 0.000 0.000 0.274 634 Q C -2.191 173.965 176.000 0.260 0.000 1.076 634 Q CA -0.910 55.010 55.803 0.194 0.000 0.872 634 Q CB -0.275 28.572 28.738 0.181 0.000 1.383 634 Q HN 0.553 nan 8.270 nan 0.000 0.478 635 P HA -0.145 nan 4.420 nan 0.000 0.222 635 P C 0.043 177.431 177.300 0.146 0.000 1.147 635 P CA 1.770 64.974 63.100 0.173 0.000 0.790 635 P CB 0.341 32.087 31.700 0.078 0.000 0.780 636 N N -1.746 117.074 118.700 0.199 0.000 2.177 636 N HA 0.133 4.873 4.740 0.000 0.000 0.218 636 N C 0.141 175.892 175.510 0.403 0.000 1.182 636 N CA -0.071 53.060 53.050 0.136 0.000 0.882 636 N CB 0.051 38.564 38.487 0.043 0.000 1.052 636 N HN 0.140 nan 8.380 nan 0.000 0.519 637 M N 1.011 120.914 119.600 0.506 0.000 2.213 637 M HA 0.341 4.821 4.480 0.000 0.000 0.286 637 M C -1.830 174.571 176.300 0.168 0.000 1.008 637 M CA -0.709 54.774 55.300 0.306 0.000 0.937 637 M CB 2.848 35.585 32.600 0.228 0.000 1.600 637 M HN -0.111 nan 8.290 nan 0.000 0.450 638 L N 3.956 125.045 121.223 -0.222 0.000 2.319 638 L HA 0.624 4.964 4.340 0.000 0.000 0.281 638 L C -1.477 175.262 176.870 -0.218 0.000 1.005 638 L CA -0.043 54.602 54.840 -0.326 0.000 0.828 638 L CB 0.945 42.444 42.059 -0.932 0.000 1.227 638 L HN 0.414 nan 8.230 nan 0.000 0.415 639 F N 4.626 124.485 119.950 -0.151 0.000 2.410 639 F HA 0.600 5.127 4.527 0.000 0.000 0.348 639 F C 0.192 175.911 175.800 -0.135 0.000 1.106 639 F CA -0.468 57.465 58.000 -0.111 0.000 1.163 639 F CB 1.300 40.258 39.000 -0.069 0.000 1.129 639 F HN 0.079 nan 8.300 nan 0.000 0.516 640 V N 2.475 122.369 119.914 -0.033 0.000 2.841 640 V HA 0.307 4.427 4.120 0.000 0.000 0.310 640 V C -0.531 175.507 176.094 -0.094 0.000 1.090 640 V CA -1.184 61.063 62.300 -0.088 0.000 0.930 640 V CB 2.052 33.767 31.823 -0.179 0.000 1.014 640 V HN 0.674 nan 8.190 nan 0.000 0.425 641 E N 3.339 123.480 120.200 -0.098 0.000 2.115 641 E HA 0.441 4.791 4.350 0.000 0.000 0.282 641 E C -0.774 175.705 176.600 -0.201 0.000 0.987 641 E CA -0.605 55.732 56.400 -0.106 0.000 0.797 641 E CB 1.054 30.710 29.700 -0.073 0.000 1.086 641 E HN 0.604 nan 8.360 nan 0.000 0.397 642 I N 7.302 127.731 120.570 -0.234 0.000 2.668 642 I HA 0.016 4.186 4.170 0.000 0.000 0.285 642 I C -1.990 173.958 176.117 -0.282 0.000 1.168 642 I CA -1.370 59.680 61.300 -0.415 0.000 1.424 642 I CB 0.400 38.206 38.000 -0.325 0.000 1.377 642 I HN 0.409 nan 8.210 nan 0.000 0.560 643 P HA 0.060 nan 4.420 nan 0.000 0.274 643 P C -0.751 176.557 177.300 0.015 0.000 1.256 643 P CA -0.574 62.425 63.100 -0.168 0.000 0.795 643 P CB 0.467 32.033 31.700 -0.223 0.000 1.038 644 E N 0.914 121.134 120.200 0.034 0.000 2.290 644 E HA 0.042 4.392 4.350 0.000 0.000 0.277 644 E C -0.780 175.789 176.600 -0.051 0.000 1.035 644 E CA -0.559 55.857 56.400 0.026 0.000 0.873 644 E CB 0.134 29.856 29.700 0.037 0.000 1.029 644 E HN 0.310 nan 8.360 nan 0.000 0.419 645 Y N 4.763 124.758 120.300 -0.508 0.000 2.578 645 Y HA -0.080 4.470 4.550 0.000 0.000 0.339 645 Y C 1.555 177.124 175.900 -0.552 0.000 1.231 645 Y CA 0.380 57.948 58.100 -0.886 0.000 1.461 645 Y CB 0.744 38.322 38.460 -1.471 0.000 1.323 645 Y HN 0.622 nan 8.280 nan 0.000 0.590 646 R N 1.888 121.420 120.500 -1.614 0.000 2.261 646 R HA -0.201 4.139 4.340 0.000 0.000 0.236 646 R C -0.465 175.410 176.300 -0.708 0.000 1.141 646 R CA 1.636 57.099 56.100 -1.062 0.000 1.001 646 R CB -0.422 29.064 30.300 -1.356 0.000 0.866 646 R HN 0.566 nan 8.270 nan 0.000 0.468 647 N N 0.452 118.745 118.700 -0.677 0.000 2.558 647 N HA 0.145 4.885 4.740 0.000 0.000 0.285 647 N C -0.655 174.852 175.510 -0.006 0.000 1.112 647 N CA -0.652 52.305 53.050 -0.155 0.000 0.857 647 N CB 1.770 40.227 38.487 -0.051 0.000 1.376 647 N HN 0.012 nan 8.380 nan 0.000 0.526 648 K N 1.216 121.523 120.400 -0.155 0.000 2.504 648 K HA -0.025 4.296 4.320 0.000 0.000 0.195 648 K C 0.094 176.426 176.600 -0.447 0.000 1.036 648 K CA 0.795 56.876 56.287 -0.343 0.000 0.984 648 K CB 0.110 32.348 32.500 -0.437 0.000 0.788 648 K HN 0.620 nan 8.250 nan 0.000 0.488 649 H N 0.823 119.858 119.070 -0.058 0.000 2.553 649 H HA 0.123 4.679 4.556 0.000 0.000 0.265 649 H C 0.679 175.981 175.328 -0.045 0.000 0.964 649 H CA -0.330 55.688 56.048 -0.049 0.000 1.156 649 H CB -0.209 29.534 29.762 -0.033 0.000 1.411 649 H HN 0.197 nan 8.280 nan 0.000 0.558 650 I N -0.394 120.188 120.570 0.020 0.000 2.948 650 I HA -0.141 4.029 4.170 0.000 0.000 0.303 650 I C 0.613 176.712 176.117 -0.029 0.000 1.224 650 I CA 0.679 61.972 61.300 -0.011 0.000 1.442 650 I CB 0.833 38.787 38.000 -0.076 0.000 1.328 650 I HN 0.149 nan 8.210 nan 0.000 0.578 651 R N 3.039 123.528 120.500 -0.019 0.000 2.397 651 R HA 0.250 4.591 4.340 0.000 0.000 0.241 651 R C -0.440 175.843 176.300 -0.029 0.000 0.914 651 R CA 0.106 56.195 56.100 -0.017 0.000 1.071 651 R CB 0.523 30.822 30.300 -0.002 0.000 1.116 651 R HN 0.790 nan 8.270 nan 0.000 0.524 652 T N 1.371 115.894 114.554 -0.051 0.000 2.916 652 T HA 0.323 4.673 4.350 0.000 0.000 0.298 652 T C -2.737 171.888 174.700 -0.125 0.000 1.031 652 T CA -1.629 60.431 62.100 -0.067 0.000 0.993 652 T CB 2.630 71.466 68.868 -0.053 0.000 1.045 652 T HN -0.234 nan 8.240 nan 0.000 0.454 653 P HA 0.201 nan 4.420 nan 0.000 0.269 653 P C -1.033 176.121 177.300 -0.243 0.000 1.205 653 P CA -0.383 62.525 63.100 -0.321 0.000 0.780 653 P CB 0.474 31.884 31.700 -0.484 0.000 0.858 654 V N 2.212 121.965 119.914 -0.268 0.000 2.623 654 V HA 0.372 4.492 4.120 0.000 0.000 0.304 654 V C -0.683 175.353 176.094 -0.097 0.000 1.054 654 V CA -0.948 61.245 62.300 -0.177 0.000 0.882 654 V CB 1.760 33.441 31.823 -0.237 0.000 1.002 654 V HN 0.249 nan 8.190 nan 0.000 0.424 655 K N 3.964 124.352 120.400 -0.020 0.000 2.237 655 K HA 0.634 4.954 4.320 0.000 0.000 0.270 655 K C -0.406 176.307 176.600 0.188 0.000 1.015 655 K CA 0.235 56.557 56.287 0.058 0.000 0.949 655 K CB 1.441 33.970 32.500 0.048 0.000 0.976 655 K HN 1.105 nan 8.250 nan 0.000 0.472 656 V N -0.403 119.682 119.914 0.285 0.000 3.202 656 V HA 0.614 4.734 4.120 0.000 0.000 0.306 656 V C -0.589 175.698 176.094 0.321 0.000 1.283 656 V CA -1.182 61.363 62.300 0.408 0.000 1.065 656 V CB 2.200 34.445 31.823 0.705 0.000 1.079 656 V HN 0.700 nan 8.190 nan 0.000 0.448 657 N N 0.200 119.051 118.700 0.252 0.000 2.531 657 N HA 0.859 5.599 4.740 0.000 0.000 0.290 657 N C -1.407 174.030 175.510 -0.122 0.000 1.257 657 N CA -0.016 53.032 53.050 -0.003 0.000 0.863 657 N CB 2.414 40.891 38.487 -0.017 0.000 1.320 657 N HN 1.001 nan 8.380 nan 0.000 0.538 658 F N -0.800 118.913 119.950 -0.396 0.000 2.690 658 F HA 0.520 5.047 4.527 0.000 0.000 0.311 658 F C -1.999 173.557 175.800 -0.407 0.000 1.111 658 F CA -1.300 56.261 58.000 -0.732 0.000 1.003 658 F CB 0.180 38.175 39.000 -1.675 0.000 1.283 658 F HN 0.453 nan 8.300 nan 0.000 0.442 659 Y N 0.730 120.974 120.300 -0.094 0.000 2.609 659 Y HA 0.869 5.419 4.550 0.000 0.000 0.342 659 Y C -1.836 174.101 175.900 0.061 0.000 1.058 659 Y CA -2.213 55.836 58.100 -0.084 0.000 1.055 659 Y CB 1.253 39.643 38.460 -0.116 0.000 1.292 659 Y HN 0.549 nan 8.280 nan 0.000 0.476 660 V N 3.867 123.959 119.914 0.298 0.000 2.394 660 V HA 0.411 4.531 4.120 0.000 0.000 0.282 660 V C -0.333 175.923 176.094 0.270 0.000 1.031 660 V CA -0.668 61.766 62.300 0.222 0.000 0.881 660 V CB 1.170 33.127 31.823 0.223 0.000 0.982 660 V HN 0.814 nan 8.190 nan 0.000 0.451 661 I N 4.440 125.141 120.570 0.219 0.000 2.433 661 I HA 0.533 4.703 4.170 0.000 0.000 0.292 661 I C -0.694 175.436 176.117 0.022 0.000 1.001 661 I CA -0.527 60.860 61.300 0.145 0.000 1.119 661 I CB 1.788 39.909 38.000 0.202 0.000 1.289 661 I HN 0.549 nan 8.210 nan 0.000 0.438 662 N N 5.230 123.900 118.700 -0.050 0.000 2.419 662 N HA 0.559 5.299 4.740 0.000 0.000 0.277 662 N C 0.280 175.470 175.510 -0.532 0.000 1.006 662 N CA 0.624 53.539 53.050 -0.225 0.000 0.923 662 N CB 1.743 40.164 38.487 -0.110 0.000 1.140 662 N HN 0.970 nan 8.380 nan 0.000 0.488 663 G N 2.236 110.544 108.800 -0.821 0.000 2.575 663 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 663 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 663 G C 0.166 174.947 174.900 -0.199 0.000 1.264 663 G CA 0.642 45.335 45.100 -0.679 0.000 0.935 663 G HN 0.763 nan 8.290 nan 0.000 0.568 664 K N -0.459 119.910 120.400 -0.051 0.000 2.514 664 K HA 0.541 4.861 4.320 0.000 0.000 0.207 664 K C 1.460 178.055 176.600 -0.008 0.000 1.035 664 K CA -0.014 56.264 56.287 -0.014 0.000 1.113 664 K CB 0.773 33.279 32.500 0.010 0.000 0.846 664 K HN 0.424 nan 8.250 nan 0.000 0.491 665 R N 0.065 120.559 120.500 -0.011 0.000 2.663 665 R HA 0.139 4.479 4.340 0.000 0.000 0.199 665 R C -0.198 176.084 176.300 -0.031 0.000 0.870 665 R CA -0.272 55.819 56.100 -0.014 0.000 1.040 665 R CB 0.467 30.777 30.300 0.016 0.000 1.524 665 R HN -0.121 nan 8.270 nan 0.000 0.643 666 K N 3.257 123.650 120.400 -0.012 0.000 2.121 666 K HA 0.046 4.366 4.320 0.000 0.000 0.235 666 K C -0.241 176.346 176.600 -0.021 0.000 1.200 666 K CA 0.114 56.398 56.287 -0.006 0.000 1.115 666 K CB -0.126 32.399 32.500 0.042 0.000 1.474 666 K HN 0.174 nan 8.250 nan 0.000 0.295 667 R N -0.607 119.852 120.500 -0.070 0.000 2.596 667 R HA 0.521 4.861 4.340 0.000 0.000 0.267 667 R C -0.178 176.087 176.300 -0.058 0.000 1.026 667 R CA -0.809 55.240 56.100 -0.085 0.000 1.087 667 R CB 0.930 31.018 30.300 -0.353 0.000 1.132 667 R HN 0.278 nan 8.270 nan 0.000 0.531 668 S N 0.159 115.862 115.700 0.005 0.000 2.687 668 S HA 0.119 4.589 4.470 0.000 0.000 0.283 668 S C -0.092 174.477 174.600 -0.051 0.000 1.170 668 S CA -1.049 57.154 58.200 0.006 0.000 1.008 668 S CB 1.106 64.350 63.200 0.074 0.000 1.026 668 S HN 0.724 nan 8.310 nan 0.000 0.541 669 Q N 0.024 119.786 119.800 -0.063 0.000 2.395 669 Q HA 0.297 4.637 4.340 0.000 0.000 0.271 669 Q C -2.573 173.347 176.000 -0.133 0.000 1.026 669 Q CA -1.373 54.374 55.803 -0.094 0.000 0.900 669 Q CB -1.056 27.637 28.738 -0.075 0.000 1.266 669 Q HN 0.343 nan 8.270 nan 0.000 0.430 670 P HA -0.111 nan 4.420 nan 0.000 0.264 670 P C -0.726 176.288 177.300 -0.476 0.000 1.179 670 P CA 0.478 63.438 63.100 -0.233 0.000 0.763 670 P CB 0.525 32.127 31.700 -0.162 0.000 0.806 671 Q N 1.435 120.780 119.800 -0.759 0.000 2.418 671 Q HA 0.409 4.749 4.340 0.000 0.000 0.276 671 Q C -0.213 175.183 176.000 -1.007 0.000 1.081 671 Q CA -0.528 54.697 55.803 -0.964 0.000 0.864 671 Q CB 1.330 29.274 28.738 -1.323 0.000 1.384 671 Q HN 0.575 nan 8.270 nan 0.000 0.467 672 H N -0.126 118.804 119.070 -0.235 0.000 2.492 672 H HA 0.602 5.158 4.556 0.000 0.000 0.345 672 H C -1.110 174.348 175.328 0.216 0.000 1.136 672 H CA -0.318 55.721 56.048 -0.015 0.000 1.202 672 H CB 1.537 31.294 29.762 -0.008 0.000 1.524 672 H HN 0.449 nan 8.280 nan 0.000 0.506 673 F N 0.250 120.312 119.950 0.187 0.000 2.654 673 F HA 0.337 4.864 4.527 0.000 0.000 0.308 673 F C -1.084 174.756 175.800 0.066 0.000 1.108 673 F CA -0.271 57.831 58.000 0.170 0.000 0.957 673 F CB 2.184 41.351 39.000 0.278 0.000 1.309 673 F HN 0.339 nan 8.300 nan 0.000 0.446 674 T N 3.413 117.560 114.554 -0.679 0.000 2.861 674 T HA 0.452 4.802 4.350 0.000 0.000 0.287 674 T C -1.748 172.638 174.700 -0.522 0.000 1.003 674 T CA -0.394 61.448 62.100 -0.430 0.000 0.977 674 T CB 1.090 69.748 68.868 -0.350 0.000 0.996 674 T HN 0.328 nan 8.240 nan 0.000 0.448 675 Y N 1.816 121.993 120.300 -0.204 0.000 2.331 675 Y HA 0.449 4.999 4.550 0.000 0.000 0.338 675 Y C 0.550 176.260 175.900 -0.316 0.000 0.992 675 Y CA -0.643 57.358 58.100 -0.165 0.000 1.121 675 Y CB 0.857 39.118 38.460 -0.332 0.000 1.184 675 Y HN 0.671 nan 8.280 nan 0.000 0.469 676 H N 3.850 122.924 119.070 0.006 0.000 2.479 676 H HA 0.393 4.949 4.556 0.000 0.000 0.335 676 H C -2.295 172.984 175.328 -0.081 0.000 1.142 676 H CA -1.982 54.032 56.048 -0.057 0.000 1.234 676 H CB 1.026 30.756 29.762 -0.054 0.000 1.503 676 H HN 0.397 nan 8.280 nan 0.000 0.510 677 P HA -0.060 nan 4.420 nan 0.000 0.269 677 P C -0.107 177.164 177.300 -0.049 0.000 1.215 677 P CA -0.154 62.914 63.100 -0.053 0.000 0.780 677 P CB 0.698 32.376 31.700 -0.036 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 0.000 0.000 0.244 678 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 678 V CB 0.000 31.699 31.823 -0.206 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556