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 3no0_1_B DATA FIRST_RESID 494 DATA SEQUENCE GSITVAVLQD GSIIPVEELP LEKAPVVNIL RVPFTEGLFL VSNRGRVYWI DATA SEQUENCE AGSQALQGSK VSLKSREEKI VGAFIREKFG NRLLLATKKG YVKKIPLAEF DATA SEQUENCE EYKAQGMPII KLTEGDEVVS IASSVDETHI LLFTKKGRVA RFSVREVPPS DATA SEQUENCE TPGARGVQGI KLEKNDETSG LRIWNGEPYL LVITAKGRVK KISHEEIPKT DATA SEQUENCE NRGVKGTEVS GTKDTLVDLI PIKEEVELLI TTKNGKAFYD KINQKDIPLS DATA SEQUENCE TKKSIPRTRW KLEDDEIIKV VIKKSE 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 494 G HA2 0.000 nan 3.960 nan 0.000 0.244 494 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 494 G C 0.000 174.161 174.900 -1.232 0.000 0.946 494 G CA 0.000 44.755 45.100 -0.574 0.000 0.502 495 S N -1.561 113.463 115.700 -1.128 0.000 2.596 495 S HA 0.836 5.307 4.470 0.000 0.000 0.270 495 S C -1.256 173.118 174.600 -0.376 0.000 1.155 495 S CA -0.672 57.052 58.200 -0.793 0.000 0.827 495 S CB 2.013 65.014 63.200 -0.331 0.000 1.130 495 S HN 1.710 nan 8.310 nan 0.000 0.467 496 I N 0.834 121.355 120.570 -0.081 0.000 2.752 496 I HA 0.503 4.673 4.170 0.000 0.000 0.295 496 I C -1.318 174.837 176.117 0.064 0.000 1.219 496 I CA -0.331 61.019 61.300 0.083 0.000 1.030 496 I CB 2.322 40.477 38.000 0.258 0.000 1.259 496 I HN 0.809 nan 8.210 nan 0.000 0.423 497 T N 6.736 121.323 114.554 0.055 0.000 2.728 497 T HA 0.475 4.825 4.350 0.000 0.000 0.296 497 T C -0.359 174.378 174.700 0.062 0.000 0.940 497 T CA -0.381 61.751 62.100 0.054 0.000 1.013 497 T CB 0.705 69.601 68.868 0.046 0.000 0.912 497 T HN 0.428 nan 8.240 nan 0.000 0.484 498 V N 0.767 120.718 119.914 0.062 0.000 2.769 498 V HA 0.980 5.100 4.120 0.000 0.000 0.312 498 V C -0.093 176.029 176.094 0.047 0.000 1.061 498 V CA -1.615 60.717 62.300 0.053 0.000 0.931 498 V CB 1.504 33.357 31.823 0.049 0.000 1.010 498 V HN 0.913 nan 8.190 nan 0.000 0.433 499 A N 3.106 125.947 122.820 0.035 0.000 2.331 499 A HA 0.776 5.096 4.320 0.000 0.000 0.283 499 A C -0.280 177.311 177.584 0.011 0.000 1.142 499 A CA -0.542 51.508 52.037 0.023 0.000 0.812 499 A CB 0.984 19.993 19.000 0.016 0.000 1.074 499 A HN 1.296 nan 8.150 nan 0.000 0.497 500 V N 4.232 124.150 119.914 0.007 0.000 2.370 500 V HA 0.365 4.485 4.120 0.000 0.000 0.283 500 V C 0.043 176.130 176.094 -0.012 0.000 1.023 500 V CA -0.204 62.093 62.300 -0.004 0.000 0.857 500 V CB 0.874 32.700 31.823 0.005 0.000 0.985 500 V HN 0.767 nan 8.190 nan 0.000 0.443 501 L N 3.080 124.290 121.223 -0.022 0.000 2.358 501 L HA 0.454 4.794 4.340 0.000 0.000 0.268 501 L C 1.426 178.277 176.870 -0.031 0.000 1.032 501 L CA -0.521 54.304 54.840 -0.026 0.000 0.805 501 L CB 1.313 43.355 42.059 -0.028 0.000 1.253 501 L HN 0.614 nan 8.230 nan 0.000 0.452 502 Q N 0.615 120.398 119.800 -0.027 0.000 2.291 502 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 502 Q C 0.870 176.845 176.000 -0.042 0.000 0.976 502 Q CA 1.714 57.501 55.803 -0.026 0.000 0.875 502 Q CB 0.196 28.923 28.738 -0.018 0.000 0.927 502 Q HN 0.786 nan 8.270 nan 0.000 0.450 503 D N -2.056 118.314 120.400 -0.050 0.000 2.328 503 D HA 0.066 4.706 4.640 0.000 0.000 0.226 503 D C 1.014 177.254 176.300 -0.100 0.000 1.066 503 D CA 0.787 54.748 54.000 -0.066 0.000 0.861 503 D CB 0.159 40.927 40.800 -0.053 0.000 0.912 503 D HN 0.363 nan 8.370 nan 0.000 0.521 504 G N -0.422 108.314 108.800 -0.106 0.000 2.175 504 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 504 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 504 G C 0.308 175.141 174.900 -0.113 0.000 0.982 504 G CA 0.144 45.156 45.100 -0.147 0.000 0.641 504 G HN 0.407 nan 8.290 nan 0.000 0.527 505 S N 0.205 115.858 115.700 -0.079 0.000 2.562 505 S HA 0.591 5.061 4.470 0.000 0.000 0.281 505 S C 0.295 174.867 174.600 -0.047 0.000 1.333 505 S CA 0.275 58.439 58.200 -0.060 0.000 1.052 505 S CB 1.053 64.226 63.200 -0.045 0.000 0.884 505 S HN 0.437 nan 8.310 nan 0.000 0.506 506 I N 3.986 124.531 120.570 -0.041 0.000 2.439 506 I HA 0.492 4.663 4.170 0.000 0.000 0.285 506 I C -0.559 175.550 176.117 -0.014 0.000 1.021 506 I CA -0.553 60.732 61.300 -0.024 0.000 1.091 506 I CB 1.055 39.038 38.000 -0.028 0.000 1.242 506 I HN 0.553 nan 8.210 nan 0.000 0.439 507 I N 3.813 124.383 120.570 -0.001 0.000 2.769 507 I HA 0.667 4.837 4.170 0.000 0.000 0.298 507 I C -2.858 173.271 176.117 0.020 0.000 1.128 507 I CA -2.760 58.543 61.300 0.005 0.000 1.031 507 I CB 1.902 39.903 38.000 0.000 0.000 1.235 507 I HN 0.157 nan 8.210 nan 0.000 0.423 508 P HA -0.076 nan 4.420 nan 0.000 0.261 508 P C 0.917 178.237 177.300 0.034 0.000 1.173 508 P CA 0.098 63.221 63.100 0.037 0.000 0.760 508 P CB 0.776 32.497 31.700 0.035 0.000 0.783 509 V N 3.594 123.534 119.914 0.043 0.000 2.568 509 V HA -0.268 3.852 4.120 0.000 0.000 0.253 509 V C 1.554 177.673 176.094 0.040 0.000 1.072 509 V CA 2.104 64.431 62.300 0.045 0.000 1.084 509 V CB -0.846 31.014 31.823 0.062 0.000 0.676 509 V HN 0.497 nan 8.190 nan 0.000 0.469 510 E N 0.119 120.341 120.200 0.037 0.000 2.338 510 E HA -0.159 4.191 4.350 0.000 0.000 0.197 510 E C 1.971 178.586 176.600 0.025 0.000 1.007 510 E CA 1.101 57.520 56.400 0.032 0.000 0.849 510 E CB -0.145 29.572 29.700 0.029 0.000 0.774 510 E HN 0.734 nan 8.360 nan 0.000 0.506 511 E N 0.017 120.229 120.200 0.021 0.000 2.489 511 E HA 0.023 4.373 4.350 0.000 0.000 0.193 511 E C 1.520 178.127 176.600 0.013 0.000 1.057 511 E CA -0.158 56.250 56.400 0.014 0.000 0.866 511 E CB 0.056 29.762 29.700 0.010 0.000 0.916 511 E HN 0.267 nan 8.360 nan 0.000 0.500 512 L N 1.143 122.376 121.223 0.017 0.000 2.081 512 L HA -0.179 4.161 4.340 0.000 0.000 0.212 512 L C -0.624 176.253 176.870 0.011 0.000 1.080 512 L CA 1.412 56.260 54.840 0.014 0.000 0.754 512 L CB -1.119 40.953 42.059 0.020 0.000 0.893 512 L HN 0.136 nan 8.230 nan 0.000 0.433 513 P HA -0.150 nan 4.420 nan 0.000 0.223 513 P C 1.454 178.758 177.300 0.007 0.000 1.144 513 P CA 1.218 64.325 63.100 0.012 0.000 0.783 513 P CB 0.060 31.768 31.700 0.013 0.000 0.771 514 L N -1.848 119.378 121.223 0.005 0.000 2.591 514 L HA 0.093 4.433 4.340 0.000 0.000 0.228 514 L C 0.863 177.731 176.870 -0.002 0.000 1.133 514 L CA 0.365 55.206 54.840 0.001 0.000 0.880 514 L CB -0.276 41.783 42.059 0.000 0.000 1.033 514 L HN -0.063 nan 8.230 nan 0.000 0.450 515 E N 0.947 121.146 120.200 -0.002 0.000 2.202 515 E HA 0.157 4.507 4.350 0.000 0.000 0.272 515 E C 0.153 176.749 176.600 -0.006 0.000 0.951 515 E CA -0.227 56.170 56.400 -0.006 0.000 0.813 515 E CB 1.946 31.642 29.700 -0.007 0.000 1.151 515 E HN 0.125 nan 8.360 nan 0.000 0.398 516 K N -0.178 120.217 120.400 -0.009 0.000 2.358 516 K HA 0.392 4.713 4.320 0.000 0.000 0.200 516 K C 0.353 176.947 176.600 -0.010 0.000 1.030 516 K CA -0.275 56.007 56.287 -0.008 0.000 1.097 516 K CB 0.834 33.330 32.500 -0.007 0.000 0.862 516 K HN 0.260 nan 8.250 nan 0.000 0.534 517 A N 2.897 125.709 122.820 -0.014 0.000 2.304 517 A HA 0.500 4.820 4.320 0.000 0.000 0.301 517 A C -2.492 175.083 177.584 -0.016 0.000 1.132 517 A CA -1.741 50.287 52.037 -0.016 0.000 0.819 517 A CB 0.194 19.180 19.000 -0.023 0.000 1.094 517 A HN 0.118 nan 8.150 nan 0.000 0.492 518 P HA 0.257 nan 4.420 nan 0.000 0.272 518 P C -0.541 176.744 177.300 -0.025 0.000 1.230 518 P CA -0.230 62.859 63.100 -0.019 0.000 0.788 518 P CB 0.419 32.108 31.700 -0.017 0.000 0.949 519 V N 2.188 122.080 119.914 -0.035 0.000 2.498 519 V HA 0.031 4.152 4.120 0.000 0.000 0.279 519 V C 1.542 177.609 176.094 -0.044 0.000 1.048 519 V CA 0.021 62.296 62.300 -0.042 0.000 0.967 519 V CB 1.227 33.015 31.823 -0.059 0.000 0.988 519 V HN 0.341 nan 8.190 nan 0.000 0.473 520 V N 3.166 123.064 119.914 -0.027 0.000 2.672 520 V HA 0.214 4.334 4.120 0.000 0.000 0.242 520 V C 0.613 176.700 176.094 -0.011 0.000 1.059 520 V CA 0.993 63.285 62.300 -0.013 0.000 1.081 520 V CB -0.013 31.815 31.823 0.008 0.000 0.752 520 V HN 0.936 nan 8.190 nan 0.000 0.472 521 N N -1.355 117.342 118.700 -0.005 0.000 2.961 521 N HA 0.460 5.200 4.740 0.000 0.000 0.245 521 N C -1.859 173.660 175.510 0.014 0.000 1.404 521 N CA -0.460 52.595 53.050 0.008 0.000 0.880 521 N CB 2.112 40.630 38.487 0.051 0.000 1.461 521 N HN 0.040 nan 8.380 nan 0.000 0.510 522 I N 2.108 122.699 120.570 0.034 0.000 2.447 522 I HA 0.455 4.625 4.170 0.000 0.000 0.287 522 I C -0.817 175.357 176.117 0.095 0.000 1.023 522 I CA -0.505 60.836 61.300 0.068 0.000 1.083 522 I CB 1.656 39.717 38.000 0.100 0.000 1.245 522 I HN 0.264 nan 8.210 nan 0.000 0.434 523 L N 5.545 126.818 121.223 0.084 0.000 2.401 523 L HA 0.550 4.890 4.340 0.000 0.000 0.266 523 L C -0.257 176.656 176.870 0.071 0.000 0.991 523 L CA -0.755 54.137 54.840 0.086 0.000 0.818 523 L CB 2.608 44.720 42.059 0.089 0.000 1.321 523 L HN 0.513 nan 8.230 nan 0.000 0.413 524 R N 1.939 122.475 120.500 0.061 0.000 2.220 524 R HA 0.490 4.830 4.340 0.000 0.000 0.340 524 R C -1.377 174.943 176.300 0.033 0.000 1.076 524 R CA -0.339 55.782 56.100 0.035 0.000 0.920 524 R CB 0.690 30.998 30.300 0.014 0.000 1.062 524 R HN 0.407 nan 8.270 nan 0.000 0.469 525 V N 7.992 127.928 119.914 0.037 0.000 2.350 525 V HA 0.342 4.463 4.120 0.000 0.000 0.276 525 V C -2.036 174.062 176.094 0.006 0.000 1.028 525 V CA -2.274 60.059 62.300 0.056 0.000 0.860 525 V CB 1.426 33.306 31.823 0.096 0.000 0.990 525 V HN 0.785 nan 8.190 nan 0.000 0.453 526 P HA 0.173 nan 4.420 nan 0.000 0.269 526 P C 0.368 177.712 177.300 0.072 0.000 1.209 526 P CA -0.198 62.852 63.100 -0.083 0.000 0.776 526 P CB 0.389 32.077 31.700 -0.020 0.000 0.876 527 F N 0.106 120.083 119.950 0.045 0.000 2.451 527 F HA -0.074 4.453 4.527 0.000 0.000 0.299 527 F C 1.995 177.826 175.800 0.051 0.000 1.101 527 F CA 1.378 59.404 58.000 0.044 0.000 1.436 527 F CB -1.820 37.200 39.000 0.032 0.000 1.074 527 F HN 0.249 nan 8.300 nan 0.000 0.553 528 T N -3.164 111.514 114.554 0.207 0.000 3.122 528 T HA 0.170 4.520 4.350 0.000 0.000 0.250 528 T C 0.373 175.147 174.700 0.122 0.000 1.067 528 T CA -0.085 62.097 62.100 0.137 0.000 0.966 528 T CB -0.010 68.912 68.868 0.091 0.000 1.002 528 T HN 0.030 nan 8.240 nan 0.000 0.542 529 E N 0.799 121.093 120.200 0.157 0.000 2.277 529 E HA 0.538 4.888 4.350 0.000 0.000 0.266 529 E C -0.243 176.501 176.600 0.239 0.000 0.901 529 E CA -1.081 55.433 56.400 0.190 0.000 0.782 529 E CB 2.069 31.871 29.700 0.170 0.000 1.228 529 E HN 0.314 nan 8.360 nan 0.000 0.424 530 G N 0.992 109.998 108.800 0.344 0.000 2.403 530 G HA2 0.367 4.327 3.960 0.000 0.000 0.259 530 G HA3 0.367 4.327 3.960 0.000 0.000 0.259 530 G C -0.739 174.202 174.900 0.068 0.000 1.244 530 G CA -0.347 44.878 45.100 0.208 0.000 0.849 530 G HN 0.200 nan 8.290 nan 0.000 0.532 531 L N 2.535 123.713 121.223 -0.074 0.000 2.265 531 L HA 0.685 5.026 4.340 0.000 0.000 0.289 531 L C -1.204 175.453 176.870 -0.355 0.000 1.033 531 L CA -0.954 53.824 54.840 -0.104 0.000 0.814 531 L CB 0.432 42.476 42.059 -0.025 0.000 1.203 531 L HN 0.338 nan 8.230 nan 0.000 0.423 532 F N 5.398 125.088 119.950 -0.433 0.000 2.421 532 F HA 0.608 5.135 4.527 0.001 0.000 0.337 532 F C -0.405 175.136 175.800 -0.432 0.000 1.105 532 F CA -0.502 57.169 58.000 -0.548 0.000 1.049 532 F CB 1.615 39.869 39.000 -1.243 0.000 1.139 532 F HN 0.241 nan 8.300 nan 0.000 0.479 533 L N 3.516 124.734 121.223 -0.008 0.000 2.365 533 L HA 0.674 5.014 4.340 0.000 0.000 0.273 533 L C -0.809 176.171 176.870 0.183 0.000 1.000 533 L CA -0.724 54.161 54.840 0.075 0.000 0.819 533 L CB 2.018 44.123 42.059 0.078 0.000 1.284 533 L HN 0.266 nan 8.230 nan 0.000 0.418 534 V N 1.398 121.414 119.914 0.169 0.000 2.495 534 V HA 0.691 4.811 4.120 0.000 0.000 0.298 534 V C 0.078 176.259 176.094 0.144 0.000 1.031 534 V CA -0.654 61.743 62.300 0.162 0.000 0.871 534 V CB 1.864 33.770 31.823 0.139 0.000 0.988 534 V HN 0.875 nan 8.190 nan 0.000 0.432 535 S N 2.907 118.705 115.700 0.164 0.000 2.713 535 S HA 0.255 4.725 4.470 0.000 0.000 0.283 535 S C 1.089 175.735 174.600 0.076 0.000 1.161 535 S CA -0.241 58.036 58.200 0.127 0.000 0.999 535 S CB 1.073 64.387 63.200 0.190 0.000 1.039 535 S HN 0.822 nan 8.310 nan 0.000 0.548 536 N N 0.979 119.711 118.700 0.054 0.000 2.519 536 N HA -0.134 4.606 4.740 0.000 0.000 0.186 536 N C 0.821 176.349 175.510 0.030 0.000 1.062 536 N CA 0.605 53.677 53.050 0.036 0.000 0.910 536 N CB -0.440 38.063 38.487 0.026 0.000 0.958 536 N HN 0.561 nan 8.380 nan 0.000 0.445 537 R N -0.231 120.294 120.500 0.041 0.000 2.334 537 R HA 0.160 4.500 4.340 0.000 0.000 0.220 537 R C 0.726 177.033 176.300 0.011 0.000 0.917 537 R CA 0.508 56.625 56.100 0.027 0.000 1.073 537 R CB -0.350 29.975 30.300 0.040 0.000 1.056 537 R HN 0.432 nan 8.270 nan 0.000 0.506 538 G N 2.066 110.872 108.800 0.010 0.000 2.160 538 G HA2 -0.329 3.631 3.960 0.000 0.000 0.251 538 G HA3 -0.329 3.631 3.960 0.000 0.000 0.251 538 G C -0.002 174.861 174.900 -0.062 0.000 1.008 538 G CA 0.145 45.227 45.100 -0.029 0.000 0.724 538 G HN 0.288 nan 8.290 nan 0.000 0.514 539 R N -0.856 119.630 120.500 -0.024 0.000 2.486 539 R HA 0.619 4.959 4.340 0.000 0.000 0.286 539 R C -0.178 176.021 176.300 -0.168 0.000 0.999 539 R CA -0.725 55.301 56.100 -0.123 0.000 0.993 539 R CB 1.991 32.228 30.300 -0.105 0.000 1.084 539 R HN 0.078 nan 8.270 nan 0.000 0.487 540 V N 3.376 123.097 119.914 -0.322 0.000 2.459 540 V HA 0.425 4.545 4.120 0.000 0.000 0.295 540 V C -0.987 174.900 176.094 -0.345 0.000 1.029 540 V CA -0.680 61.534 62.300 -0.143 0.000 0.874 540 V CB 1.115 32.960 31.823 0.037 0.000 0.985 540 V HN 0.609 nan 8.190 nan 0.000 0.438 541 Y N 3.107 123.480 120.300 0.121 0.000 2.576 541 Y HA 0.802 5.352 4.550 0.000 0.000 0.346 541 Y C -0.321 175.583 175.900 0.007 0.000 1.018 541 Y CA -0.835 57.283 58.100 0.030 0.000 1.050 541 Y CB 2.197 40.625 38.460 -0.053 0.000 1.280 541 Y HN 0.766 nan 8.280 nan 0.000 0.474 542 W N 2.804 124.006 121.300 -0.163 0.000 3.248 542 W HA 0.768 5.429 4.660 0.001 0.000 0.311 542 W C -2.208 174.140 176.519 -0.284 0.000 1.258 542 W CA -1.505 55.547 57.345 -0.488 0.000 1.191 542 W CB 0.635 29.383 29.460 -1.186 0.000 1.389 542 W HN 0.655 nan 8.180 nan 0.000 0.561 543 I N 0.443 120.965 120.570 -0.080 0.000 3.042 543 I HA 1.018 5.189 4.170 0.000 0.000 0.310 543 I C -0.832 175.379 176.117 0.156 0.000 1.117 543 I CA -1.203 60.050 61.300 -0.080 0.000 1.003 543 I CB 2.064 40.004 38.000 -0.099 0.000 1.228 543 I HN 0.694 nan 8.210 nan 0.000 0.443 544 A N 1.998 124.912 122.820 0.156 0.000 2.574 544 A HA 0.917 5.237 4.320 0.000 0.000 0.297 544 A C -0.271 177.385 177.584 0.121 0.000 1.062 544 A CA -0.192 51.973 52.037 0.213 0.000 0.686 544 A CB 1.063 20.286 19.000 0.371 0.000 1.285 544 A HN 2.340 nan 8.150 nan 0.000 0.403 545 G N -0.031 108.844 108.800 0.124 0.000 2.697 545 G HA2 0.306 4.267 3.960 0.000 0.000 0.686 545 G HA3 0.306 4.267 3.960 0.000 0.000 0.686 545 G C 0.739 175.595 174.900 -0.073 0.000 1.179 545 G CA 0.332 45.454 45.100 0.037 0.000 0.765 545 G HN 2.245 nan 8.290 nan 0.000 0.649 546 S N 0.036 115.513 115.700 -0.372 0.000 2.383 546 S HA -0.195 4.275 4.470 0.000 0.000 0.229 546 S C 1.987 176.407 174.600 -0.299 0.000 1.030 546 S CA 2.183 59.972 58.200 -0.684 0.000 1.002 546 S CB -0.309 62.046 63.200 -1.408 0.000 0.829 546 S HN 0.833 nan 8.310 nan 0.000 0.467 547 Q N 1.232 120.904 119.800 -0.214 0.000 2.050 547 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 547 Q C 2.706 178.653 176.000 -0.088 0.000 0.980 547 Q CA 1.487 57.211 55.803 -0.132 0.000 0.840 547 Q CB -0.573 28.102 28.738 -0.104 0.000 0.898 547 Q HN 0.778 nan 8.270 nan 0.000 0.424 548 A N 0.856 123.632 122.820 -0.072 0.000 1.933 548 A HA -0.130 4.190 4.320 0.000 0.000 0.218 548 A C 1.997 179.560 177.584 -0.035 0.000 1.175 548 A CA 1.034 53.038 52.037 -0.055 0.000 0.628 548 A CB -0.578 18.389 19.000 -0.055 0.000 0.814 548 A HN 0.290 nan 8.150 nan 0.000 0.444 549 L N -0.306 120.907 121.223 -0.016 0.000 2.465 549 L HA -0.124 4.216 4.340 0.000 0.000 0.224 549 L C 2.115 178.996 176.870 0.017 0.000 1.145 549 L CA 0.357 55.211 54.840 0.024 0.000 0.834 549 L CB -0.279 41.840 42.059 0.100 0.000 0.944 549 L HN 0.346 nan 8.230 nan 0.000 0.451 550 Q N 0.499 120.291 119.800 -0.014 0.000 2.436 550 Q HA 0.127 4.467 4.340 0.000 0.000 0.209 550 Q C 0.838 176.832 176.000 -0.011 0.000 0.965 550 Q CA 0.738 56.535 55.803 -0.011 0.000 0.910 550 Q CB 0.291 29.011 28.738 -0.030 0.000 0.980 550 Q HN 0.444 nan 8.270 nan 0.000 0.491 551 G N -0.220 108.569 108.800 -0.018 0.000 2.163 551 G HA2 0.186 4.146 3.960 0.000 0.000 0.191 551 G HA3 0.186 4.146 3.960 0.000 0.000 0.191 551 G C -0.981 173.898 174.900 -0.036 0.000 1.517 551 G CA -0.607 44.480 45.100 -0.022 0.000 1.024 551 G HN 0.000 nan 8.290 nan 0.000 0.664 552 S N 0.468 116.142 115.700 -0.042 0.000 2.618 552 S HA 0.827 5.297 4.470 0.000 0.000 0.277 552 S C -0.717 173.843 174.600 -0.066 0.000 1.138 552 S CA -0.962 57.203 58.200 -0.059 0.000 0.844 552 S CB 2.562 65.720 63.200 -0.070 0.000 1.127 552 S HN 0.803 nan 8.310 nan 0.000 0.474 553 K N 2.111 122.462 120.400 -0.081 0.000 2.578 553 K HA 0.525 4.845 4.320 0.000 0.000 0.250 553 K C -0.485 176.039 176.600 -0.128 0.000 0.955 553 K CA -0.707 55.521 56.287 -0.098 0.000 0.825 553 K CB 1.175 33.623 32.500 -0.086 0.000 1.151 553 K HN 0.600 nan 8.250 nan 0.000 0.432 554 V N 0.999 120.813 119.914 -0.168 0.000 2.999 554 V HA 0.171 4.291 4.120 0.000 0.000 0.307 554 V C 0.190 176.138 176.094 -0.243 0.000 1.084 554 V CA -0.279 61.894 62.300 -0.211 0.000 1.155 554 V CB 1.483 33.137 31.823 -0.282 0.000 0.975 554 V HN 0.735 nan 8.190 nan 0.000 0.490 555 S N 4.618 120.217 115.700 -0.168 0.000 2.642 555 S HA 0.493 4.963 4.470 0.000 0.000 0.309 555 S C -0.171 174.364 174.600 -0.108 0.000 1.125 555 S CA -0.656 57.477 58.200 -0.113 0.000 1.055 555 S CB -1.039 62.135 63.200 -0.043 0.000 1.157 555 S HN 0.629 nan 8.310 nan 0.000 0.513 556 L N 4.627 125.707 121.223 -0.238 0.000 2.485 556 L HA 0.220 4.560 4.340 0.000 0.000 0.275 556 L C 1.622 178.510 176.870 0.031 0.000 1.207 556 L CA -0.523 54.189 54.840 -0.214 0.000 0.855 556 L CB 0.371 42.292 42.059 -0.229 0.000 1.114 556 L HN 0.448 nan 8.230 nan 0.000 0.485 557 K N 0.710 121.209 120.400 0.166 0.000 2.217 557 K HA -0.000 4.320 4.320 0.000 0.000 0.202 557 K C 0.668 177.299 176.600 0.052 0.000 1.051 557 K CA 0.554 56.907 56.287 0.110 0.000 0.952 557 K CB 0.060 32.631 32.500 0.119 0.000 0.736 557 K HN 0.567 nan 8.250 nan 0.000 0.453 558 S N 0.174 115.900 115.700 0.042 0.000 2.557 558 S HA 0.249 4.719 4.470 0.000 0.000 0.291 558 S C 0.809 175.405 174.600 -0.007 0.000 1.116 558 S CA -0.880 57.329 58.200 0.015 0.000 0.992 558 S CB 1.648 64.860 63.200 0.019 0.000 1.028 558 S HN 0.278 nan 8.310 nan 0.000 0.484 559 R N 2.606 123.097 120.500 -0.016 0.000 2.241 559 R HA 0.030 4.370 4.340 0.000 0.000 0.224 559 R C 0.340 176.625 176.300 -0.025 0.000 1.101 559 R CA 1.176 57.260 56.100 -0.028 0.000 0.995 559 R CB -0.237 30.049 30.300 -0.024 0.000 0.870 559 R HN 0.483 nan 8.270 nan 0.000 0.463 560 E N 1.385 121.577 120.200 -0.013 0.000 2.435 560 E HA 0.022 4.372 4.350 0.000 0.000 0.195 560 E C -0.159 176.437 176.600 -0.008 0.000 1.029 560 E CA 0.355 56.749 56.400 -0.009 0.000 0.865 560 E CB 0.069 29.768 29.700 -0.002 0.000 0.833 560 E HN 0.524 nan 8.360 nan 0.000 0.510 561 E N 1.061 121.256 120.200 -0.009 0.000 2.398 561 E HA 0.122 4.472 4.350 0.000 0.000 0.263 561 E C -0.222 176.366 176.600 -0.020 0.000 1.046 561 E CA 0.411 56.810 56.400 -0.002 0.000 0.908 561 E CB 0.703 30.409 29.700 0.009 0.000 0.963 561 E HN -0.122 nan 8.360 nan 0.000 0.431 562 K N 2.172 122.568 120.400 -0.006 0.000 2.422 562 K HA 0.380 4.700 4.320 0.000 0.000 0.251 562 K C -0.813 175.788 176.600 0.000 0.000 0.933 562 K CA -0.945 55.334 56.287 -0.013 0.000 0.798 562 K CB 1.529 34.028 32.500 -0.003 0.000 1.238 562 K HN 0.319 nan 8.250 nan 0.000 0.428 563 I N 3.226 123.790 120.570 -0.011 0.000 2.496 563 I HA -0.017 4.153 4.170 0.000 0.000 0.285 563 I C 1.297 177.431 176.117 0.029 0.000 1.080 563 I CA 0.165 61.472 61.300 0.013 0.000 1.404 563 I CB 1.002 38.998 38.000 -0.007 0.000 1.403 563 I HN 0.569 nan 8.210 nan 0.000 0.539 564 V N 2.888 122.833 119.914 0.051 0.000 3.605 564 V HA 0.666 4.786 4.120 0.000 0.000 0.284 564 V C 0.533 176.673 176.094 0.076 0.000 1.386 564 V CA 0.418 62.750 62.300 0.054 0.000 1.053 564 V CB 0.395 32.249 31.823 0.051 0.000 0.857 564 V HN 0.809 nan 8.190 nan 0.000 0.436 565 G N -0.765 108.094 108.800 0.099 0.000 2.632 565 G HA2 0.803 4.763 3.960 0.000 0.000 0.292 565 G HA3 0.803 4.763 3.960 0.000 0.000 0.292 565 G C -1.476 173.518 174.900 0.157 0.000 1.465 565 G CA -0.103 45.080 45.100 0.139 0.000 0.824 565 G HN 1.078 nan 8.290 nan 0.000 0.509 566 A N -0.134 122.795 122.820 0.181 0.000 2.549 566 A HA 0.996 5.316 4.320 0.000 0.000 0.297 566 A C -1.068 176.655 177.584 0.232 0.000 1.061 566 A CA -0.643 51.470 52.037 0.127 0.000 0.690 566 A CB 1.289 20.324 19.000 0.058 0.000 1.287 566 A HN 2.159 nan 8.150 nan 0.000 0.402 567 F N -0.574 119.417 119.950 0.068 0.000 2.741 567 F HA 0.844 5.372 4.527 0.000 0.000 0.313 567 F C -1.428 174.441 175.800 0.115 0.000 1.153 567 F CA -1.274 56.763 58.000 0.061 0.000 0.931 567 F CB 0.871 39.803 39.000 -0.114 0.000 1.335 567 F HN 0.408 nan 8.300 nan 0.000 0.460 568 I N 2.391 123.183 120.570 0.370 0.000 2.460 568 I HA 0.456 4.626 4.170 0.000 0.000 0.298 568 I C 1.216 177.611 176.117 0.463 0.000 0.989 568 I CA -0.927 60.560 61.300 0.312 0.000 1.173 568 I CB 1.774 39.910 38.000 0.227 0.000 1.338 568 I HN 0.674 nan 8.210 nan 0.000 0.456 569 R N 2.743 123.461 120.500 0.364 0.000 2.081 569 R HA -0.169 4.171 4.340 0.000 0.000 0.235 569 R C 1.799 178.246 176.300 0.246 0.000 1.131 569 R CA 1.443 57.710 56.100 0.278 0.000 0.960 569 R CB -0.132 30.251 30.300 0.138 0.000 0.856 569 R HN 0.707 nan 8.270 nan 0.000 0.436 570 E N 0.995 121.322 120.200 0.211 0.000 2.118 570 E HA -0.189 4.161 4.350 0.000 0.000 0.195 570 E C 1.144 177.832 176.600 0.147 0.000 0.992 570 E CA 1.280 57.771 56.400 0.151 0.000 0.804 570 E CB 0.163 29.935 29.700 0.121 0.000 0.741 570 E HN 0.162 nan 8.360 nan 0.000 0.458 571 K N -0.511 120.010 120.400 0.201 0.000 2.487 571 K HA 0.038 4.358 4.320 0.000 0.000 0.192 571 K C -0.157 176.554 176.600 0.185 0.000 1.027 571 K CA -0.002 56.388 56.287 0.173 0.000 1.054 571 K CB 0.229 32.842 32.500 0.187 0.000 0.824 571 K HN 0.035 nan 8.250 nan 0.000 0.510 572 F N 0.127 120.085 119.950 0.013 0.000 2.538 572 F HA 0.420 4.947 4.527 0.000 0.000 0.325 572 F C 0.921 176.654 175.800 -0.111 0.000 1.066 572 F CA -0.827 57.115 58.000 -0.097 0.000 0.946 572 F CB 1.355 40.219 39.000 -0.227 0.000 1.199 572 F HN -0.087 nan 8.300 nan 0.000 0.473 573 G N 2.015 110.607 108.800 -0.348 0.000 2.553 573 G HA2 0.051 4.011 3.960 0.000 0.000 0.278 573 G HA3 0.051 4.011 3.960 0.000 0.000 0.278 573 G C 0.251 175.116 174.900 -0.058 0.000 1.349 573 G CA -0.492 44.486 45.100 -0.203 0.000 1.037 573 G HN 0.810 nan 8.290 nan 0.000 0.508 574 N N -1.150 117.510 118.700 -0.066 0.000 2.446 574 N HA 0.082 4.822 4.740 0.000 0.000 0.179 574 N C 0.440 175.936 175.510 -0.023 0.000 1.054 574 N CA 0.416 53.442 53.050 -0.041 0.000 0.905 574 N CB 0.217 38.679 38.487 -0.042 0.000 0.973 574 N HN 0.139 nan 8.380 nan 0.000 0.448 575 R N 0.389 120.880 120.500 -0.015 0.000 2.628 575 R HA 0.400 4.740 4.340 0.000 0.000 0.288 575 R C -1.646 174.705 176.300 0.084 0.000 0.980 575 R CA -0.731 55.392 56.100 0.038 0.000 0.891 575 R CB 1.771 32.081 30.300 0.017 0.000 1.188 575 R HN -0.051 nan 8.270 nan 0.000 0.450 576 L N 3.762 125.102 121.223 0.196 0.000 2.275 576 L HA 0.519 4.859 4.340 0.000 0.000 0.288 576 L C -1.317 175.632 176.870 0.131 0.000 1.046 576 L CA -0.156 54.830 54.840 0.244 0.000 0.805 576 L CB 0.891 43.133 42.059 0.304 0.000 1.193 576 L HN 0.551 nan 8.230 nan 0.000 0.426 577 L N 5.979 127.258 121.223 0.093 0.000 2.325 577 L HA 0.550 4.890 4.340 0.000 0.000 0.279 577 L C -0.680 176.231 176.870 0.069 0.000 1.054 577 L CA -0.455 54.424 54.840 0.066 0.000 0.804 577 L CB 1.384 43.466 42.059 0.038 0.000 1.200 577 L HN 0.554 nan 8.230 nan 0.000 0.436 578 L N 2.428 123.684 121.223 0.055 0.000 2.370 578 L HA 0.857 5.197 4.340 0.000 0.000 0.266 578 L C -0.415 176.480 176.870 0.042 0.000 1.002 578 L CA -0.716 54.149 54.840 0.043 0.000 0.818 578 L CB 1.998 44.072 42.059 0.026 0.000 1.325 578 L HN 0.640 nan 8.230 nan 0.000 0.418 579 A N 0.766 123.600 122.820 0.024 0.000 2.365 579 A HA 0.830 5.150 4.320 0.000 0.000 0.318 579 A C -0.281 177.319 177.584 0.027 0.000 1.091 579 A CA -0.472 51.576 52.037 0.018 0.000 0.763 579 A CB 1.740 20.713 19.000 -0.045 0.000 1.248 579 A HN 0.715 nan 8.150 nan 0.000 0.442 580 T N -1.195 113.395 114.554 0.060 0.000 2.940 580 T HA 0.389 4.739 4.350 0.000 0.000 0.288 580 T C 0.933 175.669 174.700 0.060 0.000 1.033 580 T CA -0.382 61.755 62.100 0.062 0.000 1.033 580 T CB 1.458 70.376 68.868 0.084 0.000 1.079 580 T HN 0.698 nan 8.240 nan 0.000 0.496 581 K N 0.876 121.303 120.400 0.045 0.000 2.113 581 K HA -0.109 4.211 4.320 0.000 0.000 0.208 581 K C 1.638 178.279 176.600 0.069 0.000 1.047 581 K CA 1.420 57.733 56.287 0.042 0.000 0.928 581 K CB -0.129 32.390 32.500 0.032 0.000 0.716 581 K HN 0.607 nan 8.250 nan 0.000 0.446 582 K N -1.022 119.443 120.400 0.108 0.000 2.487 582 K HA 0.049 4.369 4.320 0.000 0.000 0.192 582 K C 0.575 177.321 176.600 0.244 0.000 1.027 582 K CA 0.533 56.919 56.287 0.165 0.000 1.054 582 K CB 0.545 33.139 32.500 0.158 0.000 0.824 582 K HN 0.508 nan 8.250 nan 0.000 0.510 583 G N 0.592 109.499 108.800 0.179 0.000 2.148 583 G HA2 -0.254 3.706 3.960 0.000 0.000 0.203 583 G HA3 -0.254 3.706 3.960 0.000 0.000 0.203 583 G C -0.337 174.534 174.900 -0.047 0.000 0.993 583 G CA -0.474 44.654 45.100 0.047 0.000 0.661 583 G HN 0.248 nan 8.290 nan 0.000 0.518 584 Y N -1.038 119.263 120.300 0.002 0.000 2.354 584 Y HA 0.658 5.208 4.550 -0.000 0.000 0.322 584 Y C 0.614 176.525 175.900 0.018 0.000 1.253 584 Y CA -0.521 57.581 58.100 0.003 0.000 1.272 584 Y CB 2.062 40.519 38.460 -0.004 0.000 1.255 584 Y HN 0.231 nan 8.280 nan 0.000 0.500 585 V N 2.666 122.668 119.914 0.146 0.000 2.925 585 V HA 0.614 4.734 4.120 0.000 0.000 0.311 585 V C -1.439 174.722 176.094 0.111 0.000 1.104 585 V CA -0.775 61.597 62.300 0.119 0.000 0.954 585 V CB 2.053 33.965 31.823 0.147 0.000 1.022 585 V HN 0.824 nan 8.190 nan 0.000 0.427 586 K N 3.839 124.293 120.400 0.090 0.000 2.527 586 K HA 0.543 4.864 4.320 0.000 0.000 0.260 586 K C -1.701 174.940 176.600 0.069 0.000 0.937 586 K CA -0.841 55.490 56.287 0.073 0.000 0.826 586 K CB 2.125 34.658 32.500 0.056 0.000 1.359 586 K HN 0.699 nan 8.250 nan 0.000 0.434 587 K N 4.515 124.956 120.400 0.068 0.000 2.450 587 K HA 0.404 4.724 4.320 0.000 0.000 0.257 587 K C -1.475 175.173 176.600 0.080 0.000 0.953 587 K CA -0.651 55.679 56.287 0.071 0.000 0.844 587 K CB 0.764 33.303 32.500 0.065 0.000 1.103 587 K HN 0.417 nan 8.250 nan 0.000 0.429 588 I N 6.162 126.800 120.570 0.113 0.000 2.418 588 I HA 0.334 4.504 4.170 0.000 0.000 0.287 588 I C -2.388 173.865 176.117 0.227 0.000 1.008 588 I CA -2.602 58.797 61.300 0.164 0.000 1.104 588 I CB 1.672 39.768 38.000 0.160 0.000 1.264 588 I HN 0.463 nan 8.210 nan 0.000 0.438 589 P HA 0.157 nan 4.420 nan 0.000 0.267 589 P C 1.002 178.300 177.300 -0.003 0.000 1.205 589 P CA -0.086 63.055 63.100 0.069 0.000 0.765 589 P CB 0.722 32.439 31.700 0.029 0.000 0.828 590 L N 2.921 124.030 121.223 -0.190 0.000 2.127 590 L HA -0.266 4.074 4.340 0.000 0.000 0.211 590 L C 2.211 178.713 176.870 -0.613 0.000 1.089 590 L CA 1.852 56.265 54.840 -0.712 0.000 0.757 590 L CB -0.663 41.094 42.059 -0.502 0.000 0.899 590 L HN 0.435 nan 8.230 nan 0.000 0.434 591 A N -0.608 122.048 122.820 -0.273 0.000 2.070 591 A HA -0.195 4.126 4.320 0.000 0.000 0.220 591 A C 2.030 179.538 177.584 -0.126 0.000 1.159 591 A CA 1.351 53.284 52.037 -0.174 0.000 0.656 591 A CB -0.328 18.620 19.000 -0.086 0.000 0.800 591 A HN 0.488 nan 8.150 nan 0.000 0.453 592 E N -1.544 118.610 120.200 -0.077 0.000 2.435 592 E HA 0.008 4.358 4.350 0.000 0.000 0.195 592 E C 0.902 177.584 176.600 0.136 0.000 1.029 592 E CA 0.994 57.426 56.400 0.052 0.000 0.865 592 E CB -0.022 29.753 29.700 0.126 0.000 0.833 592 E HN 0.962 nan 8.360 nan 0.000 0.510 593 F N -0.124 119.815 119.950 -0.018 0.000 2.925 593 F HA 0.254 4.781 4.527 0.000 0.000 0.355 593 F C 0.260 176.044 175.800 -0.026 0.000 1.073 593 F CA -0.833 57.162 58.000 -0.009 0.000 1.127 593 F CB -0.203 38.793 39.000 -0.006 0.000 1.123 593 F HN -0.264 nan 8.300 nan 0.000 0.551 594 E N 1.364 121.296 120.200 -0.448 0.000 2.452 594 E HA -0.101 4.249 4.350 0.000 0.000 0.261 594 E C -0.669 175.863 176.600 -0.114 0.000 0.987 594 E CA -0.104 56.028 56.400 -0.446 0.000 0.926 594 E CB -0.085 29.336 29.700 -0.464 0.000 0.934 594 E HN 0.442 nan 8.360 nan 0.000 0.452 595 Y N 0.092 120.270 120.300 -0.204 0.000 3.491 595 Y HA -0.299 4.250 4.550 -0.000 0.000 0.215 595 Y C 0.018 175.942 175.900 0.040 0.000 1.219 595 Y CA 1.284 59.044 58.100 -0.566 0.000 1.485 595 Y CB -1.703 36.407 38.460 -0.583 0.000 1.450 595 Y HN 0.532 nan 8.280 nan 0.000 0.603 596 K N -0.057 120.547 120.400 0.340 0.000 2.354 596 K HA 0.852 5.172 4.320 0.000 0.000 0.238 596 K C 0.492 177.349 176.600 0.428 0.000 1.068 596 K CA -0.673 55.819 56.287 0.343 0.000 0.925 596 K CB 1.100 33.735 32.500 0.225 0.000 1.286 596 K HN 0.087 nan 8.250 nan 0.000 0.500 597 A N 1.438 124.402 122.820 0.240 0.000 2.561 597 A HA -0.028 4.292 4.320 0.000 0.000 0.234 597 A C -0.009 177.630 177.584 0.092 0.000 1.055 597 A CA 0.075 52.200 52.037 0.147 0.000 0.756 597 A CB -0.007 19.042 19.000 0.080 0.000 0.986 597 A HN 0.420 nan 8.150 nan 0.000 0.505 598 Q N 0.336 120.136 119.800 -0.000 0.000 2.330 598 Q HA 0.317 4.657 4.340 0.000 0.000 0.279 598 Q C 1.259 177.143 176.000 -0.193 0.000 1.024 598 Q CA 1.483 57.231 55.803 -0.093 0.000 0.900 598 Q CB 0.639 29.348 28.738 -0.048 0.000 1.221 598 Q HN 1.734 nan 8.270 nan 0.000 0.396 599 G N 2.337 110.744 108.800 -0.655 0.000 2.159 599 G HA2 -0.329 3.631 3.960 0.000 0.000 0.256 599 G HA3 -0.329 3.631 3.960 0.000 0.000 0.256 599 G C 0.310 175.007 174.900 -0.340 0.000 0.977 599 G CA 0.433 45.098 45.100 -0.725 0.000 0.652 599 G HN 0.596 nan 8.290 nan 0.000 0.531 600 M N 2.271 121.745 119.600 -0.210 0.000 2.290 600 M HA 0.292 4.772 4.480 0.000 0.000 0.356 600 M C -1.765 174.461 176.300 -0.122 0.000 1.448 600 M CA -0.683 54.565 55.300 -0.087 0.000 0.993 600 M CB 0.450 33.061 32.600 0.018 0.000 1.934 600 M HN 0.078 nan 8.290 nan 0.000 0.461 601 P HA 0.166 nan 4.420 nan 0.000 0.279 601 P C -0.300 176.938 177.300 -0.102 0.000 1.239 601 P CA 0.038 63.084 63.100 -0.090 0.000 0.789 601 P CB 0.337 32.004 31.700 -0.054 0.000 0.933 602 I N 0.219 120.701 120.570 -0.147 0.000 4.102 602 I HA 0.534 4.704 4.170 0.000 0.000 0.325 602 I C 0.003 176.053 176.117 -0.113 0.000 1.471 602 I CA -0.195 60.998 61.300 -0.178 0.000 1.133 602 I CB 0.343 38.088 38.000 -0.426 0.000 1.184 602 I HN 0.115 nan 8.210 nan 0.000 0.451 603 I N 1.520 122.043 120.570 -0.078 0.000 2.743 603 I HA 0.397 4.568 4.170 0.000 0.000 0.292 603 I C -1.247 174.844 176.117 -0.044 0.000 1.343 603 I CA -0.743 60.528 61.300 -0.049 0.000 1.038 603 I CB 1.810 39.785 38.000 -0.041 0.000 1.311 603 I HN -0.021 nan 8.210 nan 0.000 0.426 604 K N 7.736 128.112 120.400 -0.040 0.000 2.310 604 K HA 0.485 4.805 4.320 0.000 0.000 0.290 604 K C -1.729 174.830 176.600 -0.068 0.000 1.077 604 K CA 0.095 56.354 56.287 -0.046 0.000 0.922 604 K CB 0.265 32.741 32.500 -0.041 0.000 1.057 604 K HN 0.593 nan 8.250 nan 0.000 0.479 605 L N 4.434 125.617 121.223 -0.066 0.000 2.295 605 L HA 0.377 4.717 4.340 0.000 0.000 0.285 605 L C 0.545 177.360 176.870 -0.091 0.000 1.035 605 L CA -0.963 53.826 54.840 -0.085 0.000 0.806 605 L CB 1.621 43.646 42.059 -0.057 0.000 1.214 605 L HN 0.790 nan 8.230 nan 0.000 0.426 606 T N -1.025 113.451 114.554 -0.131 0.000 2.856 606 T HA 0.063 4.414 4.350 0.000 0.000 0.306 606 T C 0.176 174.833 174.700 -0.071 0.000 1.062 606 T CA -0.714 61.322 62.100 -0.107 0.000 1.083 606 T CB 0.867 69.651 68.868 -0.140 0.000 0.984 606 T HN 0.651 nan 8.240 nan 0.000 0.542 607 E N 0.383 120.552 120.200 -0.050 0.000 2.558 607 E HA 0.264 4.614 4.350 0.000 0.000 0.255 607 E C 1.458 178.041 176.600 -0.029 0.000 0.968 607 E CA 0.983 57.364 56.400 -0.033 0.000 0.939 607 E CB -0.661 29.025 29.700 -0.024 0.000 0.921 607 E HN 1.075 nan 8.360 nan 0.000 0.477 608 G N 3.855 112.643 108.800 -0.020 0.000 2.241 608 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 608 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 608 G C 0.149 175.043 174.900 -0.011 0.000 0.998 608 G CA 0.196 45.289 45.100 -0.012 0.000 0.621 608 G HN 0.676 nan 8.290 nan 0.000 0.519 609 D N 1.694 122.079 120.400 -0.025 0.000 2.312 609 D HA 0.588 5.228 4.640 0.000 0.000 0.248 609 D C 0.471 176.763 176.300 -0.013 0.000 1.086 609 D CA 0.301 54.287 54.000 -0.022 0.000 0.948 609 D CB 0.747 41.513 40.800 -0.058 0.000 1.162 609 D HN 0.689 nan 8.370 nan 0.000 0.446 610 E N -0.369 119.831 120.200 -0.000 0.000 2.412 610 E HA 0.413 4.763 4.350 0.000 0.000 0.279 610 E C -1.263 175.345 176.600 0.012 0.000 0.984 610 E CA -1.040 55.363 56.400 0.005 0.000 0.788 610 E CB 0.958 30.664 29.700 0.010 0.000 1.277 610 E HN 0.082 nan 8.360 nan 0.000 0.455 611 V N 2.090 122.013 119.914 0.014 0.000 2.572 611 V HA 0.034 4.154 4.120 0.000 0.000 0.291 611 V C 1.164 177.270 176.094 0.021 0.000 1.039 611 V CA 0.320 62.631 62.300 0.019 0.000 1.055 611 V CB 1.008 32.842 31.823 0.019 0.000 0.969 611 V HN 0.707 nan 8.190 nan 0.000 0.482 612 V N 1.401 121.324 119.914 0.015 0.000 3.523 612 V HA 0.405 4.525 4.120 0.000 0.000 0.255 612 V C 0.567 176.670 176.094 0.015 0.000 1.226 612 V CA 0.838 63.145 62.300 0.012 0.000 1.092 612 V CB 0.284 32.105 31.823 -0.002 0.000 0.817 612 V HN 0.910 nan 8.190 nan 0.000 0.458 613 S N 0.660 116.368 115.700 0.014 0.000 2.587 613 S HA 0.755 5.225 4.470 0.000 0.000 0.269 613 S C -1.012 173.617 174.600 0.047 0.000 1.154 613 S CA -0.345 57.874 58.200 0.031 0.000 0.824 613 S CB 2.028 65.233 63.200 0.007 0.000 1.118 613 S HN 1.073 nan 8.310 nan 0.000 0.462 614 I N -1.520 119.100 120.570 0.084 0.000 3.042 614 I HA 1.035 5.205 4.170 0.000 0.000 0.310 614 I C -0.683 175.512 176.117 0.130 0.000 1.117 614 I CA -1.417 59.951 61.300 0.114 0.000 1.003 614 I CB 1.708 39.804 38.000 0.160 0.000 1.228 614 I HN 1.163 nan 8.210 nan 0.000 0.443 615 A N 2.145 125.046 122.820 0.135 0.000 2.604 615 A HA 0.636 4.956 4.320 0.000 0.000 0.295 615 A C -0.964 176.589 177.584 -0.053 0.000 1.067 615 A CA -0.539 51.536 52.037 0.063 0.000 0.683 615 A CB 1.602 20.607 19.000 0.010 0.000 1.281 615 A HN 0.775 nan 8.150 nan 0.000 0.407 616 S N 0.715 116.157 115.700 -0.430 0.000 2.499 616 S HA 0.474 4.944 4.470 0.000 0.000 0.275 616 S C 0.549 174.905 174.600 -0.408 0.000 1.257 616 S CA 0.124 57.767 58.200 -0.929 0.000 1.050 616 S CB 0.283 62.638 63.200 -1.409 0.000 0.937 616 S HN 1.197 nan 8.310 nan 0.000 0.490 617 S N 3.241 118.774 115.700 -0.278 0.000 2.585 617 S HA 0.545 5.015 4.470 0.000 0.000 0.273 617 S C -0.730 173.776 174.600 -0.156 0.000 1.339 617 S CA -0.507 57.606 58.200 -0.146 0.000 1.028 617 S CB 0.366 63.524 63.200 -0.070 0.000 0.906 617 S HN 0.633 nan 8.310 nan 0.000 0.528 618 V N 4.051 123.903 119.914 -0.103 0.000 2.623 618 V HA 0.309 4.429 4.120 0.000 0.000 0.304 618 V C -0.862 175.199 176.094 -0.055 0.000 1.054 618 V CA -1.106 61.137 62.300 -0.095 0.000 0.882 618 V CB 2.069 33.826 31.823 -0.111 0.000 1.002 618 V HN 0.836 nan 8.190 nan 0.000 0.424 619 D N 2.840 123.211 120.400 -0.047 0.000 2.423 619 D HA 0.196 4.836 4.640 0.000 0.000 0.238 619 D C 0.718 177.007 176.300 -0.017 0.000 1.142 619 D CA 0.567 54.554 54.000 -0.022 0.000 0.884 619 D CB 0.323 41.109 40.800 -0.023 0.000 1.199 619 D HN 0.746 nan 8.370 nan 0.000 0.438 620 E N -0.916 119.292 120.200 0.015 0.000 2.320 620 E HA -0.186 4.164 4.350 0.000 0.000 0.234 620 E C -0.259 176.351 176.600 0.017 0.000 1.183 620 E CA 0.561 56.977 56.400 0.027 0.000 0.713 620 E CB -1.720 27.979 29.700 -0.002 0.000 1.226 620 E HN 0.617 nan 8.360 nan 0.000 0.382 621 T N -3.307 111.282 114.554 0.058 0.000 2.831 621 T HA 0.572 4.922 4.350 0.000 0.000 0.287 621 T C -0.298 174.567 174.700 0.277 0.000 1.070 621 T CA -0.906 61.230 62.100 0.061 0.000 1.010 621 T CB 1.677 70.537 68.868 -0.015 0.000 1.264 621 T HN 0.253 nan 8.240 nan 0.000 0.532 622 H N -0.777 118.406 119.070 0.189 0.000 2.499 622 H HA 0.562 5.118 4.556 -0.000 0.000 0.340 622 H C -0.429 174.889 175.328 -0.017 0.000 1.148 622 H CA -1.093 55.012 56.048 0.095 0.000 1.215 622 H CB 1.690 31.523 29.762 0.117 0.000 1.529 622 H HN 0.385 nan 8.280 nan 0.000 0.510 623 I N 3.519 124.015 120.570 -0.124 0.000 2.395 623 I HA 0.063 4.233 4.170 0.000 0.000 0.289 623 I C -0.365 175.524 176.117 -0.381 0.000 1.023 623 I CA -0.244 60.869 61.300 -0.312 0.000 1.350 623 I CB 0.805 38.447 38.000 -0.597 0.000 1.409 623 I HN 0.273 nan 8.210 nan 0.000 0.507 624 L N 7.470 128.620 121.223 -0.122 0.000 2.276 624 L HA 0.420 4.760 4.340 0.000 0.000 0.286 624 L C -0.738 176.165 176.870 0.056 0.000 1.024 624 L CA -0.573 54.265 54.840 -0.003 0.000 0.826 624 L CB 1.242 43.395 42.059 0.156 0.000 1.211 624 L HN 0.407 nan 8.230 nan 0.000 0.422 625 L N 6.003 127.224 121.223 -0.004 0.000 2.298 625 L HA 0.639 4.980 4.340 0.000 0.000 0.284 625 L C -0.710 176.188 176.870 0.045 0.000 1.013 625 L CA -0.158 54.650 54.840 -0.054 0.000 0.824 625 L CB 0.888 42.975 42.059 0.047 0.000 1.221 625 L HN 0.362 nan 8.230 nan 0.000 0.418 626 F N 1.412 121.383 119.950 0.036 0.000 2.620 626 F HA 0.952 5.479 4.527 0.000 0.000 0.320 626 F C -0.126 175.699 175.800 0.041 0.000 1.069 626 F CA -0.569 57.453 58.000 0.036 0.000 0.953 626 F CB 1.337 40.355 39.000 0.030 0.000 1.322 626 F HN 0.511 nan 8.300 nan 0.000 0.479 627 T N -2.169 112.552 114.554 0.278 0.000 2.942 627 T HA 0.408 4.758 4.350 0.000 0.000 0.289 627 T C 0.416 175.227 174.700 0.185 0.000 1.044 627 T CA -0.899 61.297 62.100 0.160 0.000 1.023 627 T CB 2.075 71.004 68.868 0.101 0.000 1.123 627 T HN 0.787 nan 8.240 nan 0.000 0.512 628 K N 0.408 120.884 120.400 0.127 0.000 2.063 628 K HA -0.079 4.241 4.320 0.000 0.000 0.208 628 K C 1.872 178.526 176.600 0.091 0.000 1.048 628 K CA 1.451 57.804 56.287 0.111 0.000 0.928 628 K CB -0.119 32.428 32.500 0.079 0.000 0.713 628 K HN 0.551 nan 8.250 nan 0.000 0.442 629 K N -0.673 119.773 120.400 0.077 0.000 2.487 629 K HA 0.012 4.332 4.320 0.000 0.000 0.192 629 K C 0.699 177.334 176.600 0.059 0.000 1.027 629 K CA 0.562 56.884 56.287 0.059 0.000 1.054 629 K CB 0.595 33.123 32.500 0.047 0.000 0.824 629 K HN 0.408 nan 8.250 nan 0.000 0.510 630 G N 1.795 110.643 108.800 0.080 0.000 2.138 630 G HA2 -0.221 3.739 3.960 0.000 0.000 0.193 630 G HA3 -0.221 3.739 3.960 0.000 0.000 0.193 630 G C -0.334 174.609 174.900 0.071 0.000 0.998 630 G CA -0.544 44.597 45.100 0.068 0.000 0.668 630 G HN 0.190 nan 8.290 nan 0.000 0.516 631 R N -0.084 120.470 120.500 0.090 0.000 2.404 631 R HA 0.610 4.950 4.340 0.000 0.000 0.291 631 R C 0.137 176.513 176.300 0.127 0.000 1.025 631 R CA -0.067 56.083 56.100 0.083 0.000 0.991 631 R CB 2.072 32.411 30.300 0.065 0.000 1.053 631 R HN 0.644 nan 8.270 nan 0.000 0.479 632 V N -0.826 119.152 119.914 0.105 0.000 2.531 632 V HA 0.776 4.896 4.120 0.000 0.000 0.301 632 V C -0.365 175.788 176.094 0.099 0.000 1.034 632 V CA -0.992 61.389 62.300 0.135 0.000 0.865 632 V CB 1.637 33.525 31.823 0.109 0.000 0.995 632 V HN 0.848 nan 8.190 nan 0.000 0.424 633 A N 5.159 128.054 122.820 0.125 0.000 2.301 633 A HA 0.874 5.194 4.320 0.000 0.000 0.312 633 A C 0.015 177.655 177.584 0.094 0.000 1.182 633 A CA -0.834 51.300 52.037 0.161 0.000 0.826 633 A CB 1.018 20.178 19.000 0.268 0.000 1.134 633 A HN 1.073 nan 8.150 nan 0.000 0.501 634 R N 2.271 122.814 120.500 0.072 0.000 2.476 634 R HA 0.666 5.006 4.340 0.000 0.000 0.305 634 R C -1.709 174.575 176.300 -0.028 0.000 0.965 634 R CA -0.379 55.662 56.100 -0.098 0.000 0.867 634 R CB 0.750 30.994 30.300 -0.092 0.000 1.176 634 R HN 0.805 nan 8.270 nan 0.000 0.447 635 F N 0.086 119.975 119.950 -0.101 0.000 2.686 635 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 635 F C -0.471 175.255 175.800 -0.123 0.000 1.128 635 F CA -1.273 56.637 58.000 -0.150 0.000 0.946 635 F CB 1.128 40.078 39.000 -0.084 0.000 1.336 635 F HN 0.299 nan 8.300 nan 0.000 0.457 636 S N 0.619 116.376 115.700 0.094 0.000 2.558 636 S HA 0.077 4.547 4.470 0.000 0.000 0.288 636 S C 1.009 175.737 174.600 0.213 0.000 1.318 636 S CA -0.016 58.259 58.200 0.125 0.000 1.056 636 S CB 1.059 64.321 63.200 0.105 0.000 0.853 636 S HN 0.961 nan 8.310 nan 0.000 0.505 637 V N 6.224 126.233 119.914 0.158 0.000 2.688 637 V HA -0.130 3.990 4.120 0.000 0.000 0.256 637 V C 2.299 178.472 176.094 0.132 0.000 1.084 637 V CA 2.059 64.437 62.300 0.131 0.000 1.103 637 V CB -0.565 31.306 31.823 0.081 0.000 0.688 637 V HN 0.888 nan 8.190 nan 0.000 0.480 638 R N -0.362 120.207 120.500 0.116 0.000 2.280 638 R HA -0.028 4.313 4.340 0.000 0.000 0.207 638 R C 1.879 178.226 176.300 0.079 0.000 1.043 638 R CA 0.726 56.875 56.100 0.083 0.000 1.006 638 R CB -0.108 30.231 30.300 0.065 0.000 0.885 638 R HN 0.543 nan 8.270 nan 0.000 0.467 639 E N 0.422 120.692 120.200 0.116 0.000 2.418 639 E HA -0.040 4.310 4.350 0.000 0.000 0.197 639 E C -0.091 176.531 176.600 0.037 0.000 1.026 639 E CA 0.634 57.068 56.400 0.057 0.000 0.862 639 E CB 0.464 30.189 29.700 0.041 0.000 0.799 639 E HN 0.036 nan 8.360 nan 0.000 0.518 640 V N 3.763 123.733 119.914 0.094 0.000 2.250 640 V HA 0.188 4.308 4.120 0.000 0.000 0.268 640 V C -2.381 173.750 176.094 0.062 0.000 1.043 640 V CA -1.843 60.505 62.300 0.080 0.000 0.814 640 V CB 0.947 32.851 31.823 0.135 0.000 1.072 640 V HN -0.050 nan 8.190 nan 0.000 0.451 641 P HA 0.234 nan 4.420 nan 0.000 0.271 641 P C -2.516 174.808 177.300 0.040 0.000 1.218 641 P CA -1.474 61.648 63.100 0.036 0.000 0.780 641 P CB -0.172 31.543 31.700 0.025 0.000 0.901 642 P HA 0.033 nan 4.420 nan 0.000 0.266 642 P C -0.424 176.901 177.300 0.042 0.000 1.195 642 P CA 0.409 63.535 63.100 0.043 0.000 0.768 642 P CB 0.383 32.105 31.700 0.037 0.000 0.838 643 S N 0.332 116.062 115.700 0.049 0.000 2.607 643 S HA 0.488 4.958 4.470 0.000 0.000 0.273 643 S C -0.407 174.224 174.600 0.052 0.000 1.148 643 S CA -0.734 57.492 58.200 0.043 0.000 0.833 643 S CB 1.336 64.558 63.200 0.038 0.000 1.130 643 S HN 0.421 nan 8.310 nan 0.000 0.470 644 T N 1.362 115.942 114.554 0.044 0.000 2.868 644 T HA 0.430 4.781 4.350 0.000 0.000 0.292 644 T C -1.766 172.961 174.700 0.043 0.000 1.028 644 T CA -1.603 60.527 62.100 0.050 0.000 1.059 644 T CB 0.305 69.196 68.868 0.038 0.000 0.991 644 T HN 0.442 nan 8.240 nan 0.000 0.531 645 P HA -0.010 nan 4.420 nan 0.000 0.216 645 P C 1.328 178.628 177.300 0.000 0.000 1.150 645 P CA 0.963 64.076 63.100 0.021 0.000 0.843 645 P CB -0.108 31.615 31.700 0.038 0.000 0.787 646 G N -0.965 107.840 108.800 0.009 0.000 2.598 646 G HA2 0.086 4.046 3.960 0.000 0.000 0.215 646 G HA3 0.086 4.046 3.960 0.000 0.000 0.215 646 G C 0.638 175.536 174.900 -0.004 0.000 1.131 646 G CA 0.404 45.505 45.100 0.000 0.000 0.785 646 G HN 0.437 nan 8.290 nan 0.000 0.539 647 A N 0.204 123.025 122.820 0.003 0.000 2.332 647 A HA 0.639 4.959 4.320 0.000 0.000 0.258 647 A C 0.634 178.216 177.584 -0.004 0.000 1.087 647 A CA -0.554 51.485 52.037 0.003 0.000 0.802 647 A CB 0.501 19.510 19.000 0.015 0.000 1.042 647 A HN 0.371 nan 8.150 nan 0.000 0.489 648 R N 0.108 120.604 120.500 -0.007 0.000 2.707 648 R HA 0.365 4.705 4.340 0.000 0.000 0.270 648 R C 0.988 177.303 176.300 0.025 0.000 1.083 648 R CA 0.375 56.464 56.100 -0.018 0.000 1.182 648 R CB 0.410 30.686 30.300 -0.040 0.000 1.084 648 R HN 0.846 nan 8.270 nan 0.000 0.528 649 G N -0.029 108.800 108.800 0.049 0.000 2.588 649 G HA2 0.370 4.330 3.960 0.000 0.000 0.278 649 G HA3 0.370 4.330 3.960 0.000 0.000 0.278 649 G C -0.339 174.704 174.900 0.239 0.000 1.307 649 G CA -0.513 44.668 45.100 0.136 0.000 1.016 649 G HN 0.427 nan 8.290 nan 0.000 0.503 650 V N -2.704 117.339 119.914 0.214 0.000 2.919 650 V HA 0.622 4.742 4.120 0.000 0.000 0.316 650 V C -0.053 175.990 176.094 -0.085 0.000 1.077 650 V CA -1.177 61.203 62.300 0.134 0.000 0.977 650 V CB 1.567 33.397 31.823 0.012 0.000 1.039 650 V HN 0.797 nan 8.190 nan 0.000 0.441 651 Q N 0.872 120.458 119.800 -0.356 0.000 2.297 651 Q HA 0.442 4.782 4.340 0.000 0.000 0.267 651 Q C 0.892 176.616 176.000 -0.460 0.000 1.006 651 Q CA 0.635 55.972 55.803 -0.775 0.000 0.896 651 Q CB 1.271 29.621 28.738 -0.647 0.000 1.186 651 Q HN 1.121 nan 8.270 nan 0.000 0.392 652 G N 4.562 113.129 108.800 -0.388 0.000 2.651 652 G HA2 0.141 4.101 3.960 0.000 0.000 0.207 652 G HA3 0.141 4.101 3.960 0.000 0.000 0.207 652 G C 0.079 174.889 174.900 -0.150 0.000 1.131 652 G CA -0.022 44.933 45.100 -0.243 0.000 0.816 652 G HN 0.618 nan 8.290 nan 0.000 0.534 653 I N -0.056 120.436 120.570 -0.129 0.000 2.656 653 I HA 0.456 4.626 4.170 0.000 0.000 0.292 653 I C -1.385 174.676 176.117 -0.093 0.000 1.144 653 I CA -0.968 60.299 61.300 -0.056 0.000 1.038 653 I CB 2.483 40.499 38.000 0.027 0.000 1.244 653 I HN -0.223 nan 8.210 nan 0.000 0.420 654 K N 7.420 127.781 120.400 -0.065 0.000 2.262 654 K HA 0.484 4.804 4.320 0.000 0.000 0.282 654 K C -1.083 175.509 176.600 -0.013 0.000 1.066 654 K CA -0.447 55.810 56.287 -0.049 0.000 0.901 654 K CB 0.888 33.361 32.500 -0.045 0.000 1.089 654 K HN 0.511 nan 8.250 nan 0.000 0.476 655 L N 3.468 124.691 121.223 0.000 0.000 2.350 655 L HA 0.195 4.535 4.340 0.000 0.000 0.275 655 L C 0.846 177.727 176.870 0.018 0.000 1.099 655 L CA -0.596 54.255 54.840 0.018 0.000 0.808 655 L CB 0.758 42.835 42.059 0.030 0.000 1.149 655 L HN 0.497 nan 8.230 nan 0.000 0.442 656 E N 1.887 122.099 120.200 0.021 0.000 2.369 656 E HA 0.171 4.521 4.350 0.000 0.000 0.255 656 E C -0.463 176.150 176.600 0.022 0.000 1.172 656 E CA -0.606 55.805 56.400 0.019 0.000 0.932 656 E CB 0.684 30.396 29.700 0.019 0.000 1.040 656 E HN 0.293 nan 8.360 nan 0.000 0.454 657 K N 1.763 122.175 120.400 0.019 0.000 2.489 657 K HA -0.038 4.282 4.320 0.000 0.000 0.278 657 K C 0.133 176.746 176.600 0.022 0.000 1.000 657 K CA 0.378 56.677 56.287 0.020 0.000 1.012 657 K CB 0.084 32.594 32.500 0.016 0.000 0.903 657 K HN 0.396 nan 8.250 nan 0.000 0.485 658 N N 1.049 119.763 118.700 0.024 0.000 2.828 658 N HA -0.222 4.518 4.740 0.000 0.000 0.248 658 N C -0.819 174.708 175.510 0.029 0.000 1.044 658 N CA 1.097 54.161 53.050 0.025 0.000 0.851 658 N CB -0.898 37.602 38.487 0.022 0.000 1.136 658 N HN 0.643 nan 8.380 nan 0.000 0.572 659 D N 0.917 121.336 120.400 0.032 0.000 2.277 659 D HA 0.481 5.121 4.640 0.000 0.000 0.250 659 D C -0.120 176.204 176.300 0.040 0.000 1.032 659 D CA 0.244 54.266 54.000 0.038 0.000 0.947 659 D CB 0.920 41.743 40.800 0.039 0.000 1.159 659 D HN 0.075 nan 8.370 nan 0.000 0.460 660 E N 0.002 120.229 120.200 0.044 0.000 2.356 660 E HA 0.286 4.637 4.350 0.000 0.000 0.275 660 E C -0.859 175.766 176.600 0.041 0.000 0.904 660 E CA -0.812 55.613 56.400 0.042 0.000 0.757 660 E CB 1.758 31.482 29.700 0.040 0.000 1.232 660 E HN 0.267 nan 8.360 nan 0.000 0.442 661 T N 1.004 115.575 114.554 0.028 0.000 2.916 661 T HA 0.019 4.369 4.350 0.000 0.000 0.303 661 T C 0.924 175.613 174.700 -0.018 0.000 1.025 661 T CA 0.231 62.327 62.100 -0.006 0.000 1.142 661 T CB 0.951 69.806 68.868 -0.022 0.000 0.947 661 T HN 0.435 nan 8.240 nan 0.000 0.544 662 S N 1.334 117.004 115.700 -0.050 0.000 2.524 662 S HA 0.515 4.985 4.470 0.000 0.000 0.222 662 S C 0.686 175.205 174.600 -0.134 0.000 1.040 662 S CA 0.469 58.672 58.200 0.004 0.000 0.915 662 S CB 0.085 63.402 63.200 0.195 0.000 0.831 662 S HN 1.104 nan 8.310 nan 0.000 0.492 663 G N 0.357 108.788 108.800 -0.615 0.000 2.320 663 G HA2 0.456 4.417 3.960 0.000 0.000 0.296 663 G HA3 0.456 4.417 3.960 0.000 0.000 0.296 663 G C -2.414 171.776 174.900 -1.184 0.000 1.306 663 G CA -0.568 44.084 45.100 -0.746 0.000 0.836 663 G HN 0.536 nan 8.290 nan 0.000 0.517 664 L N -0.284 120.602 121.223 -0.561 0.000 2.493 664 L HA 0.872 5.212 4.340 0.000 0.000 0.265 664 L C -0.995 175.913 176.870 0.064 0.000 0.954 664 L CA -0.912 53.789 54.840 -0.232 0.000 0.844 664 L CB 1.906 43.890 42.059 -0.126 0.000 1.302 664 L HN 0.603 nan 8.230 nan 0.000 0.405 665 R N 4.820 125.426 120.500 0.177 0.000 2.725 665 R HA 0.560 4.900 4.340 0.000 0.000 0.277 665 R C -1.176 175.187 176.300 0.105 0.000 0.987 665 R CA -0.858 55.345 56.100 0.171 0.000 0.901 665 R CB 2.426 32.877 30.300 0.251 0.000 1.207 665 R HN 0.495 nan 8.270 nan 0.000 0.463 666 I N 1.704 122.313 120.570 0.065 0.000 2.371 666 I HA 0.129 4.299 4.170 0.000 0.000 0.290 666 I C 0.018 176.192 176.117 0.096 0.000 1.028 666 I CA -0.446 60.884 61.300 0.050 0.000 1.345 666 I CB 0.790 38.777 38.000 -0.022 0.000 1.407 666 I HN 0.533 nan 8.210 nan 0.000 0.501 667 W N 8.394 129.655 121.300 -0.065 0.000 2.376 667 W HA 0.351 5.010 4.660 -0.000 0.000 0.312 667 W C -0.220 176.190 176.519 -0.181 0.000 1.060 667 W CA -0.433 56.847 57.345 -0.109 0.000 1.221 667 W CB 0.801 30.202 29.460 -0.099 0.000 1.281 667 W HN 0.441 nan 8.180 nan 0.000 0.456 668 N N 4.304 122.460 118.700 -0.906 0.000 2.791 668 N HA 0.273 5.013 4.740 0.000 0.000 0.265 668 N C 0.539 175.299 175.510 -1.249 0.000 1.580 668 N CA 0.430 52.934 53.050 -0.909 0.000 0.809 668 N CB 0.665 38.879 38.487 -0.455 0.000 1.178 668 N HN 0.880 nan 8.380 nan 0.000 0.499 669 G N 0.987 108.414 108.800 -2.288 0.000 2.179 669 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 669 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 669 G C -0.108 174.286 174.900 -0.844 0.000 0.977 669 G CA 0.225 44.468 45.100 -1.427 0.000 0.641 669 G HN 0.512 nan 8.290 nan 0.000 0.533 670 E N 1.205 120.891 120.200 -0.857 0.000 2.384 670 E HA 0.332 4.682 4.350 0.000 0.000 0.266 670 E C -0.786 175.828 176.600 0.022 0.000 1.012 670 E CA -0.902 55.337 56.400 -0.269 0.000 0.901 670 E CB 1.052 30.663 29.700 -0.149 0.000 0.967 670 E HN 0.236 nan 8.360 nan 0.000 0.435 671 P HA -0.121 nan 4.420 nan 0.000 0.222 671 P C -0.540 176.639 177.300 -0.203 0.000 1.153 671 P CA 1.299 64.294 63.100 -0.174 0.000 0.798 671 P CB 0.291 31.609 31.700 -0.638 0.000 0.796 672 Y N -1.037 119.397 120.300 0.223 0.000 2.602 672 Y HA 0.566 5.117 4.550 0.000 0.000 0.342 672 Y C 0.429 176.426 175.900 0.161 0.000 1.029 672 Y CA -1.202 56.996 58.100 0.164 0.000 1.080 672 Y CB 1.228 39.743 38.460 0.092 0.000 1.284 672 Y HN -0.344 nan 8.280 nan 0.000 0.485 673 L N 2.394 123.791 121.223 0.290 0.000 2.386 673 L HA 0.542 4.882 4.340 0.000 0.000 0.271 673 L C -1.243 175.688 176.870 0.101 0.000 0.993 673 L CA -0.757 54.185 54.840 0.170 0.000 0.819 673 L CB 2.042 44.168 42.059 0.112 0.000 1.294 673 L HN 0.384 nan 8.230 nan 0.000 0.414 674 L N 3.587 124.849 121.223 0.064 0.000 2.255 674 L HA 0.384 4.724 4.340 0.000 0.000 0.289 674 L C -0.191 176.671 176.870 -0.014 0.000 1.046 674 L CA -0.721 54.133 54.840 0.024 0.000 0.816 674 L CB 1.485 43.567 42.059 0.039 0.000 1.197 674 L HN 0.297 nan 8.230 nan 0.000 0.427 675 V N 5.628 125.522 119.914 -0.032 0.000 2.508 675 V HA 0.213 4.333 4.120 0.000 0.000 0.281 675 V C 0.377 176.456 176.094 -0.025 0.000 1.041 675 V CA 0.259 62.522 62.300 -0.061 0.000 1.016 675 V CB 1.048 32.840 31.823 -0.051 0.000 0.984 675 V HN 0.489 nan 8.190 nan 0.000 0.478 676 I N 5.051 125.611 120.570 -0.016 0.000 2.466 676 I HA 0.420 4.591 4.170 0.000 0.000 0.289 676 I C 0.349 176.504 176.117 0.064 0.000 1.026 676 I CA -0.358 60.983 61.300 0.068 0.000 1.078 676 I CB 2.274 40.359 38.000 0.141 0.000 1.249 676 I HN 0.685 nan 8.210 nan 0.000 0.429 677 T N 1.802 116.410 114.554 0.090 0.000 2.936 677 T HA 0.567 4.917 4.350 0.000 0.000 0.282 677 T C 1.105 175.873 174.700 0.114 0.000 1.003 677 T CA -0.185 61.965 62.100 0.083 0.000 1.005 677 T CB 2.007 70.913 68.868 0.062 0.000 1.097 677 T HN 0.589 nan 8.240 nan 0.000 0.532 678 A N 0.818 123.694 122.820 0.094 0.000 1.933 678 A HA 0.005 4.325 4.320 0.000 0.000 0.218 678 A C 1.913 179.562 177.584 0.109 0.000 1.175 678 A CA 0.962 53.054 52.037 0.092 0.000 0.628 678 A CB -0.575 18.468 19.000 0.073 0.000 0.814 678 A HN 0.673 nan 8.150 nan 0.000 0.444 679 K N -0.769 119.695 120.400 0.107 0.000 2.469 679 K HA 0.222 4.542 4.320 0.000 0.000 0.201 679 K C 0.883 177.583 176.600 0.167 0.000 1.028 679 K CA 0.558 56.915 56.287 0.117 0.000 1.170 679 K CB -0.513 32.036 32.500 0.080 0.000 0.874 679 K HN 0.784 nan 8.250 nan 0.000 0.507 680 G N 1.956 110.897 108.800 0.236 0.000 2.137 680 G HA2 -0.311 3.649 3.960 0.000 0.000 0.237 680 G HA3 -0.311 3.649 3.960 0.000 0.000 0.237 680 G C -0.194 174.812 174.900 0.177 0.000 1.002 680 G CA -0.134 45.204 45.100 0.396 0.000 0.702 680 G HN 0.339 nan 8.290 nan 0.000 0.515 681 R N -0.801 119.755 120.500 0.092 0.000 2.410 681 R HA 0.631 4.971 4.340 0.000 0.000 0.288 681 R C -0.234 176.049 176.300 -0.027 0.000 1.051 681 R CA -0.438 55.661 56.100 -0.001 0.000 1.021 681 R CB 1.769 32.073 30.300 0.007 0.000 1.032 681 R HN 0.126 nan 8.270 nan 0.000 0.481 682 V N 2.758 122.613 119.914 -0.100 0.000 2.760 682 V HA 0.397 4.517 4.120 0.000 0.000 0.309 682 V C -0.677 175.362 176.094 -0.092 0.000 1.077 682 V CA -0.898 61.338 62.300 -0.107 0.000 0.910 682 V CB 1.939 33.633 31.823 -0.215 0.000 1.008 682 V HN 0.833 nan 8.190 nan 0.000 0.424 683 K N 2.532 122.894 120.400 -0.064 0.000 2.480 683 K HA 0.750 5.070 4.320 0.000 0.000 0.258 683 K C -1.312 175.259 176.600 -0.049 0.000 0.990 683 K CA -1.124 55.126 56.287 -0.061 0.000 0.857 683 K CB 3.084 35.556 32.500 -0.046 0.000 1.384 683 K HN 0.461 nan 8.250 nan 0.000 0.446 684 K N 2.741 123.106 120.400 -0.059 0.000 2.274 684 K HA 0.408 4.728 4.320 0.000 0.000 0.262 684 K C -0.676 175.918 176.600 -0.010 0.000 0.961 684 K CA -0.832 55.425 56.287 -0.049 0.000 0.833 684 K CB 0.836 33.248 32.500 -0.148 0.000 1.102 684 K HN 0.741 nan 8.250 nan 0.000 0.436 685 I N -0.525 120.080 120.570 0.058 0.000 2.957 685 I HA 0.463 4.633 4.170 0.000 0.000 0.310 685 I C -0.437 175.802 176.117 0.204 0.000 1.063 685 I CA -0.913 60.440 61.300 0.088 0.000 1.033 685 I CB 2.210 40.234 38.000 0.040 0.000 1.230 685 I HN 0.323 nan 8.210 nan 0.000 0.447 686 S N 1.251 117.051 115.700 0.167 0.000 2.565 686 S HA 0.116 4.586 4.470 0.000 0.000 0.274 686 S C 0.747 175.354 174.600 0.012 0.000 1.309 686 S CA -0.134 58.146 58.200 0.133 0.000 1.043 686 S CB 0.572 63.793 63.200 0.035 0.000 0.939 686 S HN 0.928 nan 8.310 nan 0.000 0.504 687 H N 1.792 120.860 119.070 -0.003 0.000 2.456 687 H HA -0.023 4.533 4.556 0.000 0.000 0.296 687 H C 1.272 176.503 175.328 -0.160 0.000 1.079 687 H CA 1.838 57.817 56.048 -0.115 0.000 1.322 687 H CB -0.102 29.565 29.762 -0.158 0.000 1.388 687 H HN 0.613 nan 8.280 nan 0.000 0.538 688 E N 0.604 120.304 120.200 -0.834 0.000 2.267 688 E HA -0.139 4.211 4.350 0.000 0.000 0.197 688 E C 1.756 178.200 176.600 -0.259 0.000 0.998 688 E CA 1.104 57.157 56.400 -0.578 0.000 0.830 688 E CB -0.031 29.423 29.700 -0.410 0.000 0.751 688 E HN 0.593 nan 8.360 nan 0.000 0.491 689 E N -0.176 119.916 120.200 -0.179 0.000 2.418 689 E HA -0.030 4.320 4.350 0.000 0.000 0.197 689 E C 0.171 176.720 176.600 -0.086 0.000 1.026 689 E CA 0.509 56.849 56.400 -0.100 0.000 0.862 689 E CB 0.199 29.864 29.700 -0.059 0.000 0.799 689 E HN 0.352 nan 8.360 nan 0.000 0.518 690 I N 3.389 123.894 120.570 -0.108 0.000 2.354 690 I HA 0.180 4.350 4.170 0.000 0.000 0.286 690 I C -2.287 173.775 176.117 -0.092 0.000 1.007 690 I CA -2.243 59.007 61.300 -0.083 0.000 1.167 690 I CB 1.731 39.683 38.000 -0.080 0.000 1.320 690 I HN -0.257 nan 8.210 nan 0.000 0.458 691 P HA 0.111 nan 4.420 nan 0.000 0.275 691 P C -0.873 176.388 177.300 -0.066 0.000 1.228 691 P CA -0.570 62.493 63.100 -0.061 0.000 0.786 691 P CB 1.157 32.833 31.700 -0.041 0.000 0.927 692 K N 1.726 122.076 120.400 -0.082 0.000 2.322 692 K HA 0.335 4.655 4.320 0.000 0.000 0.283 692 K C 0.164 176.725 176.600 -0.064 0.000 1.042 692 K CA -0.008 56.203 56.287 -0.125 0.000 0.958 692 K CB 0.331 32.705 32.500 -0.211 0.000 0.984 692 K HN 0.648 nan 8.250 nan 0.000 0.473 693 T N 0.078 114.616 114.554 -0.026 0.000 2.669 693 T HA 0.361 4.711 4.350 0.000 0.000 0.283 693 T C -0.235 174.474 174.700 0.015 0.000 1.019 693 T CA -1.053 61.044 62.100 -0.005 0.000 1.039 693 T CB 0.707 69.578 68.868 0.006 0.000 1.374 693 T HN 0.461 nan 8.240 nan 0.000 0.523 694 N N 0.951 119.636 118.700 -0.025 0.000 2.381 694 N HA 0.296 5.036 4.740 0.000 0.000 0.254 694 N C 0.402 175.801 175.510 -0.184 0.000 1.264 694 N CA -0.547 52.457 53.050 -0.078 0.000 0.942 694 N CB 0.479 38.907 38.487 -0.098 0.000 1.190 694 N HN 0.756 nan 8.380 nan 0.000 0.495 695 R N -1.133 119.075 120.500 -0.487 0.000 2.707 695 R HA 0.418 4.759 4.340 0.000 0.000 0.270 695 R C 0.732 176.764 176.300 -0.446 0.000 1.083 695 R CA 0.131 55.677 56.100 -0.922 0.000 1.182 695 R CB 0.012 29.448 30.300 -1.440 0.000 1.084 695 R HN 0.635 nan 8.270 nan 0.000 0.528 696 G N -0.046 108.530 108.800 -0.374 0.000 2.157 696 G HA2 -0.269 3.691 3.960 0.000 0.000 0.239 696 G HA3 -0.269 3.691 3.960 0.000 0.000 0.239 696 G C 0.125 174.942 174.900 -0.138 0.000 0.982 696 G CA 0.006 44.963 45.100 -0.238 0.000 0.650 696 G HN 0.871 nan 8.290 nan 0.000 0.527 697 V N -2.268 117.588 119.914 -0.096 0.000 3.214 697 V HA 0.626 4.746 4.120 0.000 0.000 0.306 697 V C 1.663 177.745 176.094 -0.021 0.000 1.078 697 V CA 0.381 62.654 62.300 -0.044 0.000 1.077 697 V CB 1.069 32.882 31.823 -0.017 0.000 1.121 697 V HN 0.116 nan 8.190 nan 0.000 0.468 698 K N 1.244 121.638 120.400 -0.009 0.000 2.155 698 K HA 0.283 4.603 4.320 0.000 0.000 0.203 698 K C 1.010 177.623 176.600 0.022 0.000 1.052 698 K CA 1.042 57.330 56.287 0.003 0.000 0.948 698 K CB -0.416 32.085 32.500 0.002 0.000 0.728 698 K HN 1.374 nan 8.250 nan 0.000 0.448 699 G N 0.335 109.151 108.800 0.027 0.000 2.712 699 G HA2 -0.189 3.771 3.960 0.000 0.000 0.683 699 G HA3 -0.189 3.771 3.960 0.000 0.000 0.683 699 G C -0.693 174.225 174.900 0.030 0.000 1.320 699 G CA -0.768 44.357 45.100 0.042 0.000 0.847 699 G HN 0.065 nan 8.290 nan 0.000 0.553 700 T N 1.535 116.108 114.554 0.031 0.000 2.797 700 T HA 0.526 4.876 4.350 0.000 0.000 0.279 700 T C 0.159 174.872 174.700 0.022 0.000 0.991 700 T CA -0.461 61.650 62.100 0.018 0.000 0.979 700 T CB 1.477 70.349 68.868 0.006 0.000 0.943 700 T HN 0.554 nan 8.240 nan 0.000 0.444 701 E N 1.943 122.153 120.200 0.017 0.000 2.299 701 E HA 0.175 4.526 4.350 0.000 0.000 0.272 701 E C 0.969 177.574 176.600 0.008 0.000 1.043 701 E CA -0.213 56.198 56.400 0.017 0.000 0.895 701 E CB 0.770 30.478 29.700 0.014 0.000 1.011 701 E HN 0.531 nan 8.360 nan 0.000 0.432 702 V N 0.044 119.963 119.914 0.008 0.000 3.539 702 V HA -0.061 4.059 4.120 0.000 0.000 0.262 702 V C 1.836 177.924 176.094 -0.009 0.000 1.381 702 V CA 0.793 63.090 62.300 -0.005 0.000 1.060 702 V CB 0.494 32.308 31.823 -0.015 0.000 0.842 702 V HN 0.587 nan 8.190 nan 0.000 0.445 703 S N 1.712 117.411 115.700 -0.003 0.000 2.368 703 S HA 0.098 4.568 4.470 0.000 0.000 0.225 703 S C 2.044 176.642 174.600 -0.003 0.000 1.030 703 S CA 1.626 59.823 58.200 -0.004 0.000 0.999 703 S CB -1.037 62.169 63.200 0.010 0.000 0.844 703 S HN 2.096 nan 8.310 nan 0.000 0.459 704 G N 0.473 109.273 108.800 0.001 0.000 2.179 704 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 704 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 704 G C 0.149 175.050 174.900 0.003 0.000 1.010 704 G CA 0.770 45.870 45.100 0.000 0.000 0.736 704 G HN 1.169 nan 8.290 nan 0.000 0.513 705 T N -2.264 112.295 114.554 0.008 0.000 2.853 705 T HA 0.568 4.918 4.350 0.000 0.000 0.311 705 T C 0.797 175.508 174.700 0.018 0.000 1.307 705 T CA -0.190 61.917 62.100 0.011 0.000 1.019 705 T CB 1.085 69.960 68.868 0.011 0.000 1.264 705 T HN -0.101 nan 8.240 nan 0.000 0.497 706 K N 1.106 121.518 120.400 0.019 0.000 2.418 706 K HA 0.108 4.428 4.320 0.000 0.000 0.195 706 K C 0.381 176.998 176.600 0.028 0.000 1.035 706 K CA 0.143 56.443 56.287 0.023 0.000 1.003 706 K CB -0.212 32.300 32.500 0.020 0.000 0.793 706 K HN 0.569 nan 8.250 nan 0.000 0.494 707 D N 1.649 122.066 120.400 0.029 0.000 2.455 707 D HA -0.026 4.614 4.640 0.000 0.000 0.241 707 D C -0.550 175.776 176.300 0.043 0.000 1.138 707 D CA 0.435 54.457 54.000 0.037 0.000 0.877 707 D CB 0.710 41.532 40.800 0.038 0.000 1.187 707 D HN -0.095 nan 8.370 nan 0.000 0.451 708 T N 3.711 118.296 114.554 0.051 0.000 2.928 708 T HA 0.084 4.434 4.350 0.000 0.000 0.305 708 T C 0.223 174.964 174.700 0.070 0.000 1.035 708 T CA -0.416 61.721 62.100 0.062 0.000 1.145 708 T CB 0.308 69.215 68.868 0.065 0.000 0.963 708 T HN 0.252 nan 8.240 nan 0.000 0.545 709 L N 6.206 127.477 121.223 0.079 0.000 2.369 709 L HA 0.291 4.631 4.340 0.000 0.000 0.279 709 L C 0.982 177.931 176.870 0.133 0.000 1.108 709 L CA 0.223 55.108 54.840 0.074 0.000 0.852 709 L CB 0.605 42.703 42.059 0.066 0.000 1.169 709 L HN 0.570 nan 8.230 nan 0.000 0.452 710 V N 0.403 120.381 119.914 0.107 0.000 3.523 710 V HA 0.490 4.610 4.120 0.000 0.000 0.255 710 V C 0.352 176.566 176.094 0.200 0.000 1.226 710 V CA 0.343 62.741 62.300 0.164 0.000 1.092 710 V CB 0.282 32.174 31.823 0.114 0.000 0.817 710 V HN 0.782 nan 8.190 nan 0.000 0.458 711 D N -0.784 119.619 120.400 0.004 0.000 2.671 711 D HA 0.535 5.175 4.640 0.000 0.000 0.273 711 D C -1.695 174.351 176.300 -0.423 0.000 1.264 711 D CA -0.372 53.556 54.000 -0.120 0.000 0.788 711 D CB 2.330 43.168 40.800 0.062 0.000 1.324 711 D HN 0.147 nan 8.370 nan 0.000 0.424 712 L N 2.266 123.204 121.223 -0.475 0.000 2.529 712 L HA 0.375 4.715 4.340 0.000 0.000 0.258 712 L C -0.786 176.031 176.870 -0.088 0.000 1.032 712 L CA -0.593 54.030 54.840 -0.362 0.000 0.899 712 L CB 1.421 43.124 42.059 -0.593 0.000 1.174 712 L HN 0.268 nan 8.230 nan 0.000 0.458 713 I N 3.698 124.262 120.570 -0.009 0.000 2.304 713 I HA 0.340 4.510 4.170 0.000 0.000 0.291 713 I C -2.126 174.044 176.117 0.089 0.000 1.018 713 I CA -2.408 58.925 61.300 0.055 0.000 1.260 713 I CB 1.143 39.182 38.000 0.066 0.000 1.390 713 I HN 0.145 nan 8.210 nan 0.000 0.475 714 P HA 0.304 nan 4.420 nan 0.000 0.268 714 P C -0.420 176.939 177.300 0.098 0.000 1.205 714 P CA 0.032 63.213 63.100 0.135 0.000 0.771 714 P CB 1.027 32.787 31.700 0.101 0.000 0.858 715 I N 2.151 122.802 120.570 0.135 0.000 2.644 715 I HA 0.270 4.440 4.170 0.000 0.000 0.291 715 I C 0.555 176.769 176.117 0.162 0.000 1.180 715 I CA -0.723 60.654 61.300 0.128 0.000 1.040 715 I CB 2.195 40.278 38.000 0.139 0.000 1.255 715 I HN 0.230 nan 8.210 nan 0.000 0.422 716 K N 4.149 124.605 120.400 0.093 0.000 2.172 716 K HA 0.211 4.531 4.320 0.000 0.000 0.203 716 K C 0.708 177.388 176.600 0.132 0.000 1.040 716 K CA 0.583 56.920 56.287 0.083 0.000 0.974 716 K CB 0.425 32.923 32.500 -0.003 0.000 0.857 716 K HN 0.641 nan 8.250 nan 0.000 0.464 717 E N -0.439 119.812 120.200 0.086 0.000 2.475 717 E HA 0.142 4.492 4.350 0.000 0.000 0.205 717 E C -0.407 176.229 176.600 0.060 0.000 0.822 717 E CA 0.293 56.740 56.400 0.078 0.000 1.240 717 E CB 1.164 30.894 29.700 0.050 0.000 1.222 717 E HN 0.225 nan 8.360 nan 0.000 0.581 718 E N 0.386 120.616 120.200 0.050 0.000 2.390 718 E HA 0.441 4.791 4.350 0.000 0.000 0.277 718 E C -1.403 175.228 176.600 0.051 0.000 0.939 718 E CA -0.726 55.703 56.400 0.048 0.000 0.769 718 E CB 2.497 32.221 29.700 0.040 0.000 1.251 718 E HN -0.090 nan 8.360 nan 0.000 0.450 719 V N -0.350 119.602 119.914 0.063 0.000 2.876 719 V HA 0.638 4.758 4.120 0.000 0.000 0.312 719 V C -0.788 175.358 176.094 0.086 0.000 1.085 719 V CA -0.830 61.511 62.300 0.069 0.000 0.945 719 V CB 1.783 33.651 31.823 0.076 0.000 1.017 719 V HN 0.777 nan 8.190 nan 0.000 0.428 720 E N 2.860 123.112 120.200 0.086 0.000 2.151 720 E HA 0.677 5.027 4.350 0.000 0.000 0.275 720 E C -1.628 175.043 176.600 0.119 0.000 0.936 720 E CA -0.698 55.769 56.400 0.111 0.000 0.777 720 E CB 1.746 31.504 29.700 0.096 0.000 1.108 720 E HN 0.795 nan 8.360 nan 0.000 0.401 721 L N 4.221 125.524 121.223 0.133 0.000 2.354 721 L HA 0.491 4.831 4.340 0.000 0.000 0.269 721 L C -0.756 176.107 176.870 -0.012 0.000 1.005 721 L CA -1.274 53.603 54.840 0.061 0.000 0.819 721 L CB 1.699 43.786 42.059 0.046 0.000 1.311 721 L HN 0.488 nan 8.230 nan 0.000 0.423 722 L N 3.678 124.809 121.223 -0.152 0.000 2.296 722 L HA 0.587 4.927 4.340 0.000 0.000 0.286 722 L C -0.881 175.674 176.870 -0.524 0.000 1.023 722 L CA -0.033 54.523 54.840 -0.475 0.000 0.812 722 L CB 1.021 42.825 42.059 -0.424 0.000 1.223 722 L HN 0.287 nan 8.230 nan 0.000 0.421 723 I N 4.355 124.409 120.570 -0.860 0.000 2.433 723 I HA 0.503 4.673 4.170 0.000 0.000 0.292 723 I C 0.211 175.806 176.117 -0.871 0.000 1.001 723 I CA -0.246 60.469 61.300 -0.974 0.000 1.119 723 I CB 1.539 38.529 38.000 -1.682 0.000 1.289 723 I HN 0.769 nan 8.210 nan 0.000 0.438 724 T N 1.603 115.863 114.554 -0.490 0.000 2.907 724 T HA 0.836 5.186 4.350 0.000 0.000 0.292 724 T C -0.170 174.425 174.700 -0.175 0.000 1.043 724 T CA -0.597 61.322 62.100 -0.303 0.000 1.003 724 T CB 2.323 71.072 68.868 -0.199 0.000 1.084 724 T HN 0.698 nan 8.240 nan 0.000 0.483 725 T N -1.252 113.251 114.554 -0.085 0.000 2.916 725 T HA 0.467 4.817 4.350 0.000 0.000 0.292 725 T C 0.974 175.669 174.700 -0.009 0.000 1.064 725 T CA -1.009 61.078 62.100 -0.023 0.000 1.011 725 T CB 2.060 70.948 68.868 0.034 0.000 1.152 725 T HN 0.796 nan 8.240 nan 0.000 0.510 726 K N 0.363 120.766 120.400 0.005 0.000 2.152 726 K HA -0.103 4.217 4.320 0.000 0.000 0.206 726 K C 0.817 177.422 176.600 0.008 0.000 1.048 726 K CA 1.434 57.725 56.287 0.007 0.000 0.933 726 K CB -0.188 32.321 32.500 0.015 0.000 0.721 726 K HN 0.510 nan 8.250 nan 0.000 0.447 727 N N -0.510 118.198 118.700 0.014 0.000 2.268 727 N HA 0.081 4.821 4.740 0.000 0.000 0.204 727 N C 0.352 175.869 175.510 0.013 0.000 1.124 727 N CA 0.869 53.927 53.050 0.014 0.000 0.838 727 N CB 1.225 39.723 38.487 0.019 0.000 0.994 727 N HN 0.448 nan 8.380 nan 0.000 0.489 728 G N 0.325 109.130 108.800 0.009 0.000 2.148 728 G HA2 -0.243 3.717 3.960 0.000 0.000 0.203 728 G HA3 -0.243 3.717 3.960 0.000 0.000 0.203 728 G C -0.034 174.873 174.900 0.013 0.000 0.993 728 G CA -0.454 44.648 45.100 0.004 0.000 0.661 728 G HN 0.273 nan 8.290 nan 0.000 0.518 729 K N 0.325 120.744 120.400 0.032 0.000 2.258 729 K HA 0.644 4.964 4.320 0.000 0.000 0.264 729 K C 0.212 176.825 176.600 0.021 0.000 1.007 729 K CA 0.499 56.831 56.287 0.075 0.000 0.941 729 K CB 1.336 33.939 32.500 0.172 0.000 0.966 729 K HN 0.847 nan 8.250 nan 0.000 0.480 730 A N 3.018 125.857 122.820 0.033 0.000 2.497 730 A HA 0.564 4.884 4.320 0.000 0.000 0.280 730 A C -1.258 176.276 177.584 -0.082 0.000 1.065 730 A CA -0.823 51.130 52.037 -0.140 0.000 0.781 730 A CB 0.202 19.121 19.000 -0.135 0.000 1.289 730 A HN 0.648 nan 8.150 nan 0.000 0.415 731 F N -0.057 119.692 119.950 -0.336 0.000 2.626 731 F HA 0.879 5.406 4.527 0.000 0.000 0.311 731 F C -1.407 174.149 175.800 -0.406 0.000 1.088 731 F CA -1.503 56.335 58.000 -0.270 0.000 0.949 731 F CB 0.930 39.834 39.000 -0.160 0.000 1.322 731 F HN 0.388 nan 8.300 nan 0.000 0.461 732 Y N 0.210 120.586 120.300 0.127 0.000 2.457 732 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 732 Y C -0.473 175.533 175.900 0.177 0.000 1.119 732 Y CA -0.445 57.689 58.100 0.056 0.000 1.143 732 Y CB 1.609 40.101 38.460 0.054 0.000 1.230 732 Y HN 0.701 nan 8.280 nan 0.000 0.469 733 D N 0.656 121.240 120.400 0.307 0.000 2.655 733 D HA 0.361 5.002 4.640 0.000 0.000 0.229 733 D C -1.691 174.764 176.300 0.258 0.000 1.229 733 D CA -0.941 53.261 54.000 0.338 0.000 0.807 733 D CB 1.814 42.930 40.800 0.528 0.000 1.514 733 D HN 0.466 nan 8.370 nan 0.000 0.444 734 K N 1.695 122.226 120.400 0.217 0.000 2.270 734 K HA 0.652 4.972 4.320 0.000 0.000 0.255 734 K C -0.582 176.102 176.600 0.140 0.000 0.936 734 K CA -0.689 55.690 56.287 0.154 0.000 0.809 734 K CB 2.153 34.718 32.500 0.110 0.000 1.131 734 K HN 0.318 nan 8.250 nan 0.000 0.427 735 I N 2.303 122.943 120.570 0.116 0.000 2.439 735 I HA 0.189 4.359 4.170 0.000 0.000 0.285 735 I C -0.556 175.591 176.117 0.050 0.000 1.021 735 I CA -0.818 60.528 61.300 0.076 0.000 1.091 735 I CB 1.575 39.622 38.000 0.079 0.000 1.242 735 I HN 0.543 nan 8.210 nan 0.000 0.439 736 N N 5.065 123.782 118.700 0.028 0.000 2.438 736 N HA 0.082 4.822 4.740 0.000 0.000 0.282 736 N C 0.853 176.356 175.510 -0.011 0.000 1.037 736 N CA -0.348 52.712 53.050 0.017 0.000 0.942 736 N CB 1.887 40.383 38.487 0.015 0.000 1.136 736 N HN 0.636 nan 8.380 nan 0.000 0.481 737 Q N 3.892 123.685 119.800 -0.012 0.000 2.181 737 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 737 Q C 0.920 176.849 176.000 -0.118 0.000 0.980 737 Q CA 1.712 57.464 55.803 -0.085 0.000 0.862 737 Q CB -0.114 28.576 28.738 -0.080 0.000 0.905 737 Q HN 0.543 nan 8.270 nan 0.000 0.429 738 K N 0.222 120.586 120.400 -0.059 0.000 2.280 738 K HA -0.109 4.211 4.320 0.000 0.000 0.202 738 K C 0.684 177.248 176.600 -0.060 0.000 1.047 738 K CA 1.186 57.441 56.287 -0.054 0.000 0.942 738 K CB 0.049 32.538 32.500 -0.019 0.000 0.739 738 K HN 0.399 nan 8.250 nan 0.000 0.457 739 D N 0.149 120.515 120.400 -0.056 0.000 2.339 739 D HA 0.036 4.676 4.640 0.000 0.000 0.217 739 D C 0.084 176.339 176.300 -0.075 0.000 1.050 739 D CA 0.486 54.453 54.000 -0.054 0.000 0.856 739 D CB 0.494 41.272 40.800 -0.038 0.000 0.922 739 D HN 0.044 nan 8.370 nan 0.000 0.518 740 I N 2.225 122.735 120.570 -0.101 0.000 2.410 740 I HA 0.273 4.443 4.170 0.000 0.000 0.286 740 I C -2.430 173.605 176.117 -0.137 0.000 1.009 740 I CA -2.674 58.557 61.300 -0.115 0.000 1.111 740 I CB 1.451 39.377 38.000 -0.123 0.000 1.262 740 I HN -0.406 nan 8.210 nan 0.000 0.443 741 P HA 0.085 nan 4.420 nan 0.000 0.269 741 P C -0.224 177.006 177.300 -0.116 0.000 1.215 741 P CA -0.486 62.554 63.100 -0.101 0.000 0.780 741 P CB 0.674 32.333 31.700 -0.069 0.000 0.898 742 L N 2.193 123.352 121.223 -0.106 0.000 2.410 742 L HA 0.209 4.549 4.340 0.000 0.000 0.273 742 L C 0.026 176.872 176.870 -0.041 0.000 1.144 742 L CA 1.049 55.841 54.840 -0.080 0.000 0.863 742 L CB -0.357 41.686 42.059 -0.027 0.000 1.140 742 L HN 0.274 nan 8.230 nan 0.000 0.463 743 S N 1.905 117.586 115.700 -0.032 0.000 2.739 743 S HA 0.746 5.216 4.470 0.000 0.000 0.306 743 S C -0.158 174.437 174.600 -0.007 0.000 1.115 743 S CA -0.216 57.971 58.200 -0.022 0.000 0.985 743 S CB 1.673 64.856 63.200 -0.030 0.000 1.133 743 S HN 0.836 nan 8.310 nan 0.000 0.541 744 T N -1.064 113.485 114.554 -0.009 0.000 2.910 744 T HA 0.445 4.795 4.350 0.000 0.000 0.279 744 T C 0.789 175.484 174.700 -0.008 0.000 0.989 744 T CA -0.752 61.344 62.100 -0.006 0.000 0.968 744 T CB 0.581 69.444 68.868 -0.008 0.000 1.135 744 T HN 0.454 nan 8.240 nan 0.000 0.562 745 K N 0.028 120.423 120.400 -0.009 0.000 2.209 745 K HA -0.037 4.283 4.320 0.000 0.000 0.204 745 K C 2.054 178.650 176.600 -0.008 0.000 1.048 745 K CA 1.137 57.418 56.287 -0.009 0.000 0.940 745 K CB -0.068 32.425 32.500 -0.010 0.000 0.729 745 K HN 0.528 nan 8.250 nan 0.000 0.451 746 K N 0.561 120.957 120.400 -0.008 0.000 2.361 746 K HA 0.077 4.397 4.320 0.000 0.000 0.196 746 K C 0.357 176.953 176.600 -0.008 0.000 1.039 746 K CA -0.027 56.256 56.287 -0.006 0.000 1.001 746 K CB 0.417 32.914 32.500 -0.006 0.000 0.795 746 K HN -0.051 nan 8.250 nan 0.000 0.495 747 S N 1.478 117.172 115.700 -0.010 0.000 2.558 747 S HA 0.066 4.536 4.470 0.000 0.000 0.288 747 S C 0.393 174.985 174.600 -0.013 0.000 1.318 747 S CA -0.078 58.114 58.200 -0.013 0.000 1.056 747 S CB 0.429 63.619 63.200 -0.018 0.000 0.853 747 S HN 0.125 nan 8.310 nan 0.000 0.505 748 I N 4.995 125.557 120.570 -0.013 0.000 2.352 748 I HA 0.212 4.382 4.170 0.000 0.000 0.290 748 I C -1.889 174.216 176.117 -0.019 0.000 1.036 748 I CA -2.133 59.160 61.300 -0.012 0.000 1.336 748 I CB 0.464 38.458 38.000 -0.009 0.000 1.407 748 I HN 0.352 nan 8.210 nan 0.000 0.497 749 P HA 0.188 nan 4.420 nan 0.000 0.271 749 P C -0.743 176.535 177.300 -0.037 0.000 1.216 749 P CA -0.248 62.833 63.100 -0.033 0.000 0.776 749 P CB 0.551 32.234 31.700 -0.028 0.000 0.881 750 R N 0.573 121.040 120.500 -0.055 0.000 2.500 750 R HA 0.386 4.726 4.340 0.000 0.000 0.275 750 R C 0.255 176.507 176.300 -0.079 0.000 1.051 750 R CA -0.519 55.544 56.100 -0.060 0.000 1.088 750 R CB 0.304 30.562 30.300 -0.070 0.000 1.063 750 R HN 0.379 nan 8.270 nan 0.000 0.511 751 T N 2.088 116.602 114.554 -0.066 0.000 2.853 751 T HA 0.039 4.389 4.350 0.000 0.000 0.298 751 T C 1.074 175.685 174.700 -0.147 0.000 0.978 751 T CA 0.115 62.174 62.100 -0.069 0.000 1.152 751 T CB 0.866 69.718 68.868 -0.026 0.000 0.914 751 T HN 0.526 nan 8.240 nan 0.000 0.539 752 R N 2.325 122.669 120.500 -0.261 0.000 2.164 752 R HA 0.127 4.467 4.340 0.000 0.000 0.198 752 R C -0.309 175.715 176.300 -0.459 0.000 1.028 752 R CA 0.176 55.970 56.100 -0.510 0.000 1.083 752 R CB 0.579 30.281 30.300 -0.997 0.000 1.026 752 R HN 0.544 nan 8.270 nan 0.000 0.514 753 W N 2.595 123.921 121.300 0.044 0.000 2.471 753 W HA 0.411 5.071 4.660 -0.000 0.000 0.318 753 W C -0.880 175.646 176.519 0.012 0.000 1.034 753 W CA -0.951 56.411 57.345 0.028 0.000 1.224 753 W CB 1.150 30.686 29.460 0.126 0.000 1.335 753 W HN -0.094 nan 8.180 nan 0.000 0.452 754 K N 3.616 124.116 120.400 0.168 0.000 2.316 754 K HA 0.341 4.661 4.320 0.000 0.000 0.289 754 K C 0.677 177.332 176.600 0.091 0.000 1.070 754 K CA -0.127 56.218 56.287 0.096 0.000 0.928 754 K CB 1.210 33.736 32.500 0.044 0.000 1.039 754 K HN 0.414 nan 8.250 nan 0.000 0.480 755 L N 2.540 123.821 121.223 0.096 0.000 3.086 755 L HA 0.078 4.418 4.340 0.000 0.000 0.274 755 L C 0.459 177.364 176.870 0.058 0.000 1.184 755 L CA -0.013 54.877 54.840 0.084 0.000 1.002 755 L CB -0.009 42.123 42.059 0.121 0.000 1.383 755 L HN 0.818 nan 8.230 nan 0.000 0.582 756 E N 1.129 121.358 120.200 0.049 0.000 3.357 756 E HA -0.358 3.992 4.350 0.000 0.000 0.416 756 E C 0.265 176.887 176.600 0.037 0.000 1.565 756 E CA 1.960 58.382 56.400 0.035 0.000 1.422 756 E CB -0.850 28.866 29.700 0.025 0.000 1.536 756 E HN 0.574 nan 8.360 nan 0.000 0.459 757 D N 1.292 121.711 120.400 0.031 0.000 2.340 757 D HA 0.047 4.687 4.640 0.000 0.000 0.220 757 D C 0.384 176.703 176.300 0.033 0.000 1.039 757 D CA 0.422 54.440 54.000 0.029 0.000 0.866 757 D CB -0.165 40.648 40.800 0.022 0.000 0.913 757 D HN 0.114 nan 8.370 nan 0.000 0.523 758 D N 1.011 121.434 120.400 0.039 0.000 2.411 758 D HA 0.255 4.895 4.640 0.000 0.000 0.251 758 D C -0.103 176.230 176.300 0.055 0.000 1.201 758 D CA -0.243 53.783 54.000 0.044 0.000 0.996 758 D CB 0.907 41.736 40.800 0.048 0.000 1.101 758 D HN 0.325 nan 8.370 nan 0.000 0.504 759 E N 0.311 120.543 120.200 0.053 0.000 2.335 759 E HA 0.313 4.663 4.350 0.000 0.000 0.280 759 E C -0.711 175.918 176.600 0.048 0.000 0.918 759 E CA -0.744 55.691 56.400 0.060 0.000 0.765 759 E CB 0.679 30.410 29.700 0.050 0.000 1.218 759 E HN 0.316 nan 8.360 nan 0.000 0.425 760 I N 3.765 124.368 120.570 0.055 0.000 2.683 760 I HA -0.039 4.131 4.170 0.000 0.000 0.286 760 I C 1.267 177.390 176.117 0.011 0.000 1.175 760 I CA 0.406 61.713 61.300 0.011 0.000 1.429 760 I CB 0.321 38.332 38.000 0.019 0.000 1.371 760 I HN 0.656 nan 8.210 nan 0.000 0.569 761 I N 1.601 122.161 120.570 -0.017 0.000 4.032 761 I HA 0.309 4.479 4.170 0.000 0.000 0.313 761 I C 0.183 176.296 176.117 -0.006 0.000 1.272 761 I CA 0.206 61.505 61.300 -0.001 0.000 1.307 761 I CB 0.243 38.240 38.000 -0.004 0.000 1.155 761 I HN 0.311 nan 8.210 nan 0.000 0.431 762 K N 1.644 122.016 120.400 -0.047 0.000 2.527 762 K HA 0.643 4.963 4.320 0.000 0.000 0.260 762 K C -1.434 175.107 176.600 -0.100 0.000 0.937 762 K CA -0.588 55.673 56.287 -0.043 0.000 0.826 762 K CB 3.642 36.115 32.500 -0.044 0.000 1.359 762 K HN -0.128 nan 8.250 nan 0.000 0.434 763 V N 1.751 121.632 119.914 -0.054 0.000 2.531 763 V HA 0.471 4.591 4.120 0.000 0.000 0.301 763 V C -0.587 175.488 176.094 -0.033 0.000 1.034 763 V CA -0.960 61.290 62.300 -0.083 0.000 0.865 763 V CB 2.074 33.881 31.823 -0.027 0.000 0.995 763 V HN 0.441 nan 8.190 nan 0.000 0.424 764 V N 5.812 125.691 119.914 -0.058 0.000 2.448 764 V HA 0.491 4.611 4.120 0.000 0.000 0.295 764 V C -0.102 176.002 176.094 0.017 0.000 1.025 764 V CA -0.527 61.772 62.300 -0.002 0.000 0.859 764 V CB 1.933 33.754 31.823 -0.003 0.000 0.988 764 V HN 0.700 nan 8.190 nan 0.000 0.431 765 I N 5.491 126.088 120.570 0.045 0.000 2.379 765 I HA 0.273 4.443 4.170 0.000 0.000 0.290 765 I C 1.080 177.234 176.117 0.063 0.000 1.063 765 I CA -0.199 61.133 61.300 0.053 0.000 1.351 765 I CB 0.821 38.850 38.000 0.048 0.000 1.410 765 I HN 0.590 nan 8.210 nan 0.000 0.505 766 K N 4.900 125.346 120.400 0.077 0.000 2.334 766 K HA 0.226 4.546 4.320 0.000 0.000 0.195 766 K C 0.321 176.958 176.600 0.062 0.000 1.045 766 K CA 0.495 56.834 56.287 0.086 0.000 1.004 766 K CB 0.459 33.038 32.500 0.132 0.000 0.837 766 K HN 0.489 nan 8.250 nan 0.000 0.510 767 K N -0.010 120.423 120.400 0.055 0.000 2.557 767 K HA 0.244 4.564 4.320 0.000 0.000 0.261 767 K C -1.720 174.900 176.600 0.033 0.000 0.932 767 K CA -0.274 56.034 56.287 0.036 0.000 0.829 767 K CB 2.013 34.534 32.500 0.034 0.000 1.358 767 K HN -0.129 nan 8.250 nan 0.000 0.430 768 S N 2.504 118.214 115.700 0.016 0.000 2.720 768 S HA 0.348 4.818 4.470 0.000 0.000 0.278 768 S C -1.712 172.885 174.600 -0.005 0.000 1.172 768 S CA -0.589 57.617 58.200 0.009 0.000 1.019 768 S CB 0.675 63.874 63.200 -0.002 0.000 1.049 768 S HN 0.680 nan 8.310 nan 0.000 0.483 769 E N 0.000 120.201 120.200 0.002 0.000 2.725 769 E HA 0.000 4.350 4.350 0.000 0.000 0.291 769 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 769 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 769 E HN 0.000 nan 8.360 nan 0.000 0.440