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 3ns4_1_A DATA FIRST_RESID 564 DATA SEQUENCE FILSQFNRDV YKWNFLDKVI DIXTTNFVSN TIRLLQPVPP FSLAGSKRKF DATA SEQUENCE ETRTVVNIGE QLLLDLELLK EIFHTLPESV SNDSDLRENT SYKRVKRHAD DATA SEQUENCE NNIDQLLKFI KLLXAPLDSA DDYYETYSKL TNNNPDSAVW SFVLALKGIP DATA SEQUENCE WDLALWKKXW SAYNLETXXX XXXXXXXXNR DLFIFKWDKV LLGQFENNLA DATA SEQUENCE RXQDPNWSKF VRQDLK 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 564 F HA 0.000 nan 4.527 nan 0.000 0.279 564 F C 0.000 175.829 175.800 0.049 0.000 0.967 564 F CA 0.000 58.032 58.000 0.053 0.000 1.383 564 F CB 0.000 39.038 39.000 0.064 0.000 1.145 565 I N 7.432 127.815 120.570 -0.312 0.000 2.420 565 I HA 0.298 4.468 4.170 0.000 0.000 0.282 565 I C 0.207 176.226 176.117 -0.164 0.000 1.019 565 I CA -0.323 60.879 61.300 -0.165 0.000 1.130 565 I CB 1.485 39.362 38.000 -0.204 0.000 1.262 565 I HN 0.637 nan 8.210 nan 0.000 0.454 566 L N 3.104 124.375 121.223 0.081 0.000 2.307 566 L HA -0.037 4.304 4.340 0.000 0.000 0.211 566 L C 2.428 179.356 176.870 0.097 0.000 1.099 566 L CA 0.655 55.628 54.840 0.223 0.000 0.816 566 L CB -0.164 42.083 42.059 0.314 0.000 0.952 566 L HN 0.752 nan 8.230 nan 0.000 0.455 567 S N 0.481 116.189 115.700 0.013 0.000 2.419 567 S HA -0.287 4.183 4.470 0.000 0.000 0.235 567 S C 1.830 176.399 174.600 -0.052 0.000 1.019 567 S CA 1.408 59.617 58.200 0.014 0.000 0.982 567 S CB -0.585 62.628 63.200 0.022 0.000 0.789 567 S HN 0.651 nan 8.310 nan 0.000 0.490 568 Q N 0.521 120.165 119.800 -0.261 0.000 2.364 568 Q HA 0.010 4.350 4.340 0.000 0.000 0.207 568 Q C 1.108 176.870 176.000 -0.396 0.000 0.970 568 Q CA 1.070 56.641 55.803 -0.387 0.000 0.888 568 Q CB -0.740 27.633 28.738 -0.607 0.000 0.951 568 Q HN 0.712 nan 8.270 nan 0.000 0.469 569 F N 0.301 120.250 119.950 -0.002 0.000 2.695 569 F HA 0.262 4.789 4.527 0.000 0.000 0.303 569 F C 0.511 176.313 175.800 0.004 0.000 1.091 569 F CA -0.877 57.115 58.000 -0.013 0.000 1.300 569 F CB 0.334 39.338 39.000 0.007 0.000 1.071 569 F HN 0.043 nan 8.300 nan 0.000 0.578 570 N N 1.558 120.349 118.700 0.152 0.000 2.500 570 N HA 0.139 4.879 4.740 0.000 0.000 0.236 570 N C 1.041 176.624 175.510 0.122 0.000 1.022 570 N CA -0.024 53.108 53.050 0.137 0.000 0.935 570 N CB 0.470 39.039 38.487 0.137 0.000 1.147 570 N HN 0.153 nan 8.380 nan 0.000 0.512 571 R N 1.608 122.160 120.500 0.087 0.000 2.117 571 R HA -0.129 4.211 4.340 0.000 0.000 0.243 571 R C 0.440 176.805 176.300 0.110 0.000 1.143 571 R CA 1.375 57.516 56.100 0.068 0.000 0.968 571 R CB 0.157 30.468 30.300 0.019 0.000 0.863 571 R HN 0.561 nan 8.270 nan 0.000 0.444 572 D N 0.009 120.481 120.400 0.121 0.000 2.123 572 D HA -0.086 4.554 4.640 0.000 0.000 0.200 572 D C 2.047 178.507 176.300 0.267 0.000 0.976 572 D CA 0.928 55.023 54.000 0.158 0.000 0.831 572 D CB -0.178 40.734 40.800 0.187 0.000 0.974 572 D HN -0.012 nan 8.370 nan 0.000 0.469 573 V N 0.959 121.026 119.914 0.256 0.000 2.287 573 V HA -0.296 3.824 4.120 0.000 0.000 0.248 573 V C 2.257 178.517 176.094 0.277 0.000 1.053 573 V CA 1.545 64.009 62.300 0.273 0.000 1.027 573 V CB -0.674 31.262 31.823 0.188 0.000 0.646 573 V HN 0.164 nan 8.190 nan 0.000 0.447 574 Y N 1.980 122.341 120.300 0.101 0.000 2.081 574 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 574 Y C 2.698 178.640 175.900 0.070 0.000 1.163 574 Y CA 2.581 60.726 58.100 0.075 0.000 1.135 574 Y CB -0.427 38.049 38.460 0.026 0.000 0.970 574 Y HN 0.377 nan 8.280 nan 0.000 0.498 575 K N -1.307 119.128 120.400 0.058 0.000 2.113 575 K HA -0.252 4.068 4.320 0.000 0.000 0.208 575 K C 1.868 178.349 176.600 -0.198 0.000 1.047 575 K CA 2.107 58.289 56.287 -0.175 0.000 0.928 575 K CB -1.238 31.061 32.500 -0.334 0.000 0.716 575 K HN 0.478 nan 8.250 nan 0.000 0.446 576 W N 1.613 122.942 121.300 0.047 0.000 2.453 576 W HA 0.047 4.707 4.660 -0.000 0.000 0.289 576 W C 1.973 178.493 176.519 0.001 0.000 1.215 576 W CA 0.199 57.568 57.345 0.040 0.000 1.297 576 W CB -0.313 29.174 29.460 0.045 0.000 1.113 576 W HN 0.104 nan 8.180 nan 0.000 0.551 577 N N 0.160 118.944 118.700 0.139 0.000 2.188 577 N HA -0.182 4.558 4.740 0.000 0.000 0.184 577 N C 1.432 176.912 175.510 -0.050 0.000 1.018 577 N CA 1.236 54.296 53.050 0.018 0.000 0.858 577 N CB -1.031 37.427 38.487 -0.047 0.000 0.989 577 N HN 0.105 nan 8.380 nan 0.000 0.426 578 F N 1.737 121.505 119.950 -0.303 0.000 2.102 578 F HA -0.069 4.458 4.527 0.000 0.000 0.298 578 F C 2.007 177.726 175.800 -0.135 0.000 1.105 578 F CA 1.153 58.979 58.000 -0.289 0.000 1.239 578 F CB -0.216 38.562 39.000 -0.369 0.000 0.991 578 F HN -0.056 nan 8.300 nan 0.000 0.474 579 L N -0.278 121.020 121.223 0.125 0.000 2.127 579 L HA -0.241 4.099 4.340 0.000 0.000 0.211 579 L C 2.085 178.928 176.870 -0.044 0.000 1.089 579 L CA 1.327 56.194 54.840 0.045 0.000 0.757 579 L CB -0.940 41.184 42.059 0.109 0.000 0.899 579 L HN 0.143 nan 8.230 nan 0.000 0.434 580 D N 0.204 120.619 120.400 0.025 0.000 2.117 580 D HA -0.150 4.490 4.640 0.000 0.000 0.197 580 D C 2.233 178.534 176.300 0.002 0.000 0.987 580 D CA 1.045 55.099 54.000 0.090 0.000 0.829 580 D CB 0.066 40.920 40.800 0.091 0.000 0.961 580 D HN 0.145 nan 8.370 nan 0.000 0.460 581 K N 0.552 120.878 120.400 -0.123 0.000 2.025 581 K HA -0.050 4.271 4.320 0.000 0.000 0.207 581 K C 2.327 178.790 176.600 -0.228 0.000 1.049 581 K CA 0.302 56.481 56.287 -0.180 0.000 0.933 581 K CB -0.875 31.455 32.500 -0.284 0.000 0.714 581 K HN 0.108 nan 8.250 nan 0.000 0.438 582 V N 2.193 121.908 119.914 -0.332 0.000 2.252 582 V HA -0.269 3.851 4.120 0.000 0.000 0.249 582 V C 2.442 178.414 176.094 -0.204 0.000 1.056 582 V CA 1.701 63.850 62.300 -0.251 0.000 1.022 582 V CB -0.518 31.183 31.823 -0.204 0.000 0.641 582 V HN 0.183 nan 8.190 nan 0.000 0.445 583 I N 0.260 120.627 120.570 -0.338 0.000 2.087 583 I HA -0.321 3.850 4.170 0.000 0.000 0.240 583 I C 2.388 178.305 176.117 -0.334 0.000 1.054 583 I CA 2.078 63.015 61.300 -0.605 0.000 1.311 583 I CB -0.627 36.821 38.000 -0.920 0.000 1.024 583 I HN 0.340 nan 8.210 nan 0.000 0.402 584 D N 0.853 121.149 120.400 -0.173 0.000 2.149 584 D HA -0.049 4.591 4.640 0.000 0.000 0.198 584 D C 1.230 177.498 176.300 -0.053 0.000 0.990 584 D CA 0.914 54.889 54.000 -0.042 0.000 0.839 584 D CB -0.248 40.697 40.800 0.241 0.000 0.948 584 D HN 0.246 nan 8.370 nan 0.000 0.460 588 T N 3.155 117.563 114.554 -0.243 0.000 2.708 588 T HA -0.094 4.256 4.350 0.000 0.000 0.266 588 T C 1.830 176.546 174.700 0.027 0.000 1.037 588 T CA 1.395 63.482 62.100 -0.022 0.000 1.146 588 T CB -0.373 68.564 68.868 0.116 0.000 0.865 588 T HN 0.360 nan 8.240 nan 0.000 0.435 589 N N 0.363 119.080 118.700 0.029 0.000 2.166 589 N HA -0.065 4.675 4.740 0.000 0.000 0.186 589 N C 1.698 177.234 175.510 0.044 0.000 1.019 589 N CA 0.964 54.037 53.050 0.040 0.000 0.856 589 N CB -0.327 38.178 38.487 0.029 0.000 0.993 589 N HN 0.347 nan 8.380 nan 0.000 0.426 590 F N 1.859 121.753 119.950 -0.094 0.000 2.134 590 F HA -0.157 4.370 4.527 0.000 0.000 0.299 590 F C 2.289 178.055 175.800 -0.058 0.000 1.097 590 F CA 0.883 58.828 58.000 -0.092 0.000 1.264 590 F CB -0.049 38.864 39.000 -0.146 0.000 1.001 590 F HN -0.243 nan 8.300 nan 0.000 0.479 591 V N -0.935 119.079 119.914 0.167 0.000 2.270 591 V HA -0.270 3.851 4.120 0.000 0.000 0.245 591 V C 2.393 178.541 176.094 0.091 0.000 1.043 591 V CA 2.097 64.455 62.300 0.097 0.000 1.014 591 V CB -0.842 30.962 31.823 -0.032 0.000 0.645 591 V HN 0.284 nan 8.190 nan 0.000 0.447 592 S N 0.517 116.270 115.700 0.088 0.000 2.356 592 S HA -0.207 4.263 4.470 0.000 0.000 0.223 592 S C 1.884 176.526 174.600 0.070 0.000 1.032 592 S CA 1.732 59.995 58.200 0.104 0.000 1.005 592 S CB -0.507 62.756 63.200 0.106 0.000 0.867 592 S HN 0.598 nan 8.310 nan 0.000 0.449 593 N N 1.149 119.854 118.700 0.008 0.000 2.104 593 N HA -0.072 4.668 4.740 0.000 0.000 0.190 593 N C 1.816 177.304 175.510 -0.036 0.000 1.024 593 N CA 1.620 54.650 53.050 -0.034 0.000 0.853 593 N CB -0.989 37.423 38.487 -0.124 0.000 1.008 593 N HN 0.335 nan 8.380 nan 0.000 0.424 594 T N 1.291 115.812 114.554 -0.054 0.000 2.652 594 T HA -0.062 4.289 4.350 0.000 0.000 0.267 594 T C 2.035 176.775 174.700 0.066 0.000 1.039 594 T CA 1.027 63.117 62.100 -0.016 0.000 1.153 594 T CB -0.341 68.578 68.868 0.085 0.000 0.863 594 T HN 0.187 nan 8.240 nan 0.000 0.428 595 I N 0.641 121.285 120.570 0.124 0.000 2.226 595 I HA -0.181 3.989 4.170 0.000 0.000 0.245 595 I C 2.776 178.984 176.117 0.152 0.000 1.100 595 I CA 1.361 62.740 61.300 0.132 0.000 1.374 595 I CB -0.373 37.733 38.000 0.176 0.000 1.057 595 I HN 0.129 nan 8.210 nan 0.000 0.413 596 R N 0.200 120.786 120.500 0.144 0.000 2.120 596 R HA -0.181 4.160 4.340 0.000 0.000 0.234 596 R C 2.244 178.628 176.300 0.140 0.000 1.123 596 R CA 1.194 57.383 56.100 0.148 0.000 0.975 596 R CB -0.423 29.945 30.300 0.114 0.000 0.866 596 R HN 0.279 nan 8.270 nan 0.000 0.446 597 L N 0.668 121.959 121.223 0.113 0.000 1.988 597 L HA -0.094 4.246 4.340 0.000 0.000 0.207 597 L C 1.808 178.813 176.870 0.225 0.000 1.071 597 L CA 1.751 56.675 54.840 0.141 0.000 0.744 597 L CB -0.188 41.910 42.059 0.064 0.000 0.893 597 L HN 0.087 nan 8.230 nan 0.000 0.433 598 L N -0.219 121.099 121.223 0.159 0.000 2.446 598 L HA 0.024 4.364 4.340 0.000 0.000 0.219 598 L C 1.087 178.059 176.870 0.170 0.000 1.116 598 L CA -0.062 54.881 54.840 0.173 0.000 0.844 598 L CB -0.537 41.546 42.059 0.039 0.000 0.970 598 L HN 0.471 nan 8.230 nan 0.000 0.457 599 Q N 2.102 122.017 119.800 0.192 0.000 2.373 599 Q HA 0.229 4.569 4.340 0.000 0.000 0.255 599 Q C -2.304 173.876 176.000 0.300 0.000 0.980 599 Q CA -1.751 54.216 55.803 0.275 0.000 0.882 599 Q CB 0.095 29.086 28.738 0.422 0.000 1.249 599 Q HN -0.038 nan 8.270 nan 0.000 0.438 600 P HA 0.010 nan 4.420 nan 0.000 0.272 600 P C -0.778 176.882 177.300 0.599 0.000 1.223 600 P CA -0.299 63.041 63.100 0.399 0.000 0.784 600 P CB 0.717 32.602 31.700 0.307 0.000 0.923 601 V N 4.494 124.716 119.914 0.514 0.000 2.364 601 V HA 0.233 4.353 4.120 0.000 0.000 0.272 601 V C -1.733 174.571 176.094 0.349 0.000 1.036 601 V CA -1.753 60.770 62.300 0.371 0.000 0.880 601 V CB 0.709 32.652 31.823 0.201 0.000 0.991 601 V HN 0.595 nan 8.190 nan 0.000 0.460 602 P HA 0.296 nan 4.420 nan 0.000 0.275 602 P C -2.476 174.717 177.300 -0.178 0.000 1.227 602 P CA -1.180 61.694 63.100 -0.376 0.000 0.781 602 P CB 0.168 31.563 31.700 -0.507 0.000 0.906 603 P HA 0.302 nan 4.420 nan 0.000 0.278 603 P C -0.776 176.373 177.300 -0.253 0.000 1.238 603 P CA -0.306 62.578 63.100 -0.361 0.000 0.794 603 P CB 0.634 32.182 31.700 -0.254 0.000 0.955 604 F N 1.277 120.966 119.950 -0.435 0.000 2.410 604 F HA 0.430 4.957 4.527 0.000 0.000 0.348 604 F C 1.263 176.500 175.800 -0.938 0.000 1.106 604 F CA 0.048 57.552 58.000 -0.827 0.000 1.163 604 F CB 1.342 39.476 39.000 -1.444 0.000 1.129 604 F HN 0.500 nan 8.300 nan 0.000 0.516 605 S N 2.317 117.620 115.700 -0.661 0.000 2.688 605 S HA 0.136 4.606 4.470 0.000 0.000 0.266 605 S C -0.375 174.209 174.600 -0.026 0.000 1.061 605 S CA -0.969 56.966 58.200 -0.441 0.000 0.844 605 S CB 0.831 63.877 63.200 -0.257 0.000 1.103 605 S HN 0.462 nan 8.310 nan 0.000 0.471 606 L N 1.350 122.622 121.223 0.082 0.000 2.191 606 L HA 0.382 4.722 4.340 0.000 0.000 0.212 606 L C 1.466 178.410 176.870 0.124 0.000 1.103 606 L CA 2.476 57.426 54.840 0.184 0.000 0.769 606 L CB -1.461 40.709 42.059 0.186 0.000 0.908 606 L HN 0.971 nan 8.230 nan 0.000 0.438 607 A N -1.500 121.359 122.820 0.065 0.000 2.301 607 A HA 0.519 4.839 4.320 0.000 0.000 0.287 607 A C 1.265 178.878 177.584 0.049 0.000 1.274 607 A CA -0.044 52.020 52.037 0.045 0.000 0.865 607 A CB -0.845 18.164 19.000 0.015 0.000 1.324 607 A HN 0.679 nan 8.150 nan 0.000 0.508 608 G N -1.023 107.796 108.800 0.033 0.000 2.422 608 G HA2 0.022 3.982 3.960 0.000 0.000 0.301 608 G HA3 0.022 3.982 3.960 0.000 0.000 0.301 608 G C 0.254 175.228 174.900 0.123 0.000 0.981 608 G CA 0.996 46.124 45.100 0.046 0.000 0.994 608 G HN 1.404 nan 8.290 nan 0.000 0.514 609 S N -1.735 114.037 115.700 0.119 0.000 2.683 609 S HA 0.461 4.931 4.470 0.000 0.000 0.269 609 S C 0.117 174.768 174.600 0.085 0.000 1.165 609 S CA -0.982 57.306 58.200 0.147 0.000 0.840 609 S CB 0.941 64.285 63.200 0.240 0.000 1.169 609 S HN 0.495 nan 8.310 nan 0.000 0.490 610 K N 0.661 121.099 120.400 0.065 0.000 2.274 610 K HA 0.169 4.489 4.320 0.000 0.000 0.255 610 K C 0.028 176.654 176.600 0.044 0.000 1.005 610 K CA -0.189 56.133 56.287 0.057 0.000 0.864 610 K CB 0.184 32.700 32.500 0.026 0.000 1.013 610 K HN 0.256 nan 8.250 nan 0.000 0.519 611 R N 2.036 122.544 120.500 0.013 0.000 2.590 611 R HA -0.035 4.306 4.340 0.000 0.000 0.274 611 R C 1.124 177.378 176.300 -0.077 0.000 1.061 611 R CA 0.325 56.413 56.100 -0.021 0.000 1.081 611 R CB 0.369 30.639 30.300 -0.051 0.000 0.984 611 R HN 0.665 nan 8.270 nan 0.000 0.448 612 K N 1.427 121.734 120.400 -0.154 0.000 2.113 612 K HA -0.112 4.209 4.320 0.000 0.000 0.208 612 K C -0.266 175.953 176.600 -0.635 0.000 1.047 612 K CA 1.455 57.489 56.287 -0.421 0.000 0.928 612 K CB 0.180 32.354 32.500 -0.543 0.000 0.716 612 K HN 0.356 nan 8.250 nan 0.000 0.446 613 F N 0.548 120.488 119.950 -0.017 0.000 2.576 613 F HA 0.307 4.834 4.527 0.000 0.000 0.313 613 F C -0.201 175.570 175.800 -0.048 0.000 1.078 613 F CA -1.319 56.661 58.000 -0.033 0.000 0.921 613 F CB 1.753 40.727 39.000 -0.043 0.000 1.232 613 F HN -0.171 nan 8.300 nan 0.000 0.459 614 E N 0.200 120.496 120.200 0.161 0.000 2.390 614 E HA 0.098 4.448 4.350 0.000 0.000 0.261 614 E C 0.816 177.432 176.600 0.026 0.000 1.076 614 E CA 0.305 56.739 56.400 0.057 0.000 0.905 614 E CB 1.005 30.726 29.700 0.034 0.000 0.984 614 E HN 0.812 nan 8.360 nan 0.000 0.427 615 T N 0.184 114.720 114.554 -0.029 0.000 2.759 615 T HA -0.224 4.127 4.350 0.000 0.000 0.269 615 T C 1.637 176.293 174.700 -0.073 0.000 1.042 615 T CA 1.073 63.129 62.100 -0.073 0.000 1.140 615 T CB -0.090 68.713 68.868 -0.109 0.000 0.864 615 T HN 0.364 nan 8.240 nan 0.000 0.455 616 R N 0.878 121.347 120.500 -0.053 0.000 2.091 616 R HA -0.072 4.268 4.340 0.000 0.000 0.238 616 R C 2.805 179.066 176.300 -0.065 0.000 1.136 616 R CA 1.971 58.039 56.100 -0.053 0.000 0.959 616 R CB -0.897 29.382 30.300 -0.035 0.000 0.856 616 R HN 0.471 nan 8.270 nan 0.000 0.437 617 T N 0.414 114.937 114.554 -0.052 0.000 2.857 617 T HA -0.056 4.294 4.350 0.000 0.000 0.266 617 T C 2.003 176.588 174.700 -0.192 0.000 1.048 617 T CA 1.049 63.096 62.100 -0.088 0.000 1.139 617 T CB -0.109 68.751 68.868 -0.014 0.000 0.874 617 T HN -0.011 nan 8.240 nan 0.000 0.455 618 V N 1.581 121.384 119.914 -0.184 0.000 2.287 618 V HA -0.176 3.945 4.120 0.000 0.000 0.248 618 V C 2.702 178.674 176.094 -0.203 0.000 1.053 618 V CA 1.365 63.521 62.300 -0.240 0.000 1.027 618 V CB -0.848 30.872 31.823 -0.171 0.000 0.646 618 V HN 0.319 nan 8.190 nan 0.000 0.447 619 V N 0.946 120.770 119.914 -0.151 0.000 2.282 619 V HA -0.310 3.810 4.120 0.000 0.000 0.249 619 V C 2.344 178.361 176.094 -0.129 0.000 1.057 619 V CA 2.432 64.654 62.300 -0.129 0.000 1.032 619 V CB -1.031 30.734 31.823 -0.097 0.000 0.645 619 V HN 0.594 nan 8.190 nan 0.000 0.447 620 N N 0.247 118.871 118.700 -0.126 0.000 2.104 620 N HA -0.131 4.609 4.740 0.000 0.000 0.190 620 N C 1.745 177.168 175.510 -0.145 0.000 1.024 620 N CA 1.667 54.646 53.050 -0.117 0.000 0.853 620 N CB -0.510 37.913 38.487 -0.107 0.000 1.008 620 N HN 0.459 nan 8.380 nan 0.000 0.424 621 I N 0.791 121.239 120.570 -0.203 0.000 2.163 621 I HA -0.212 3.958 4.170 0.000 0.000 0.243 621 I C 2.438 178.444 176.117 -0.185 0.000 1.085 621 I CA 1.437 62.599 61.300 -0.230 0.000 1.347 621 I CB -0.752 37.041 38.000 -0.347 0.000 1.044 621 I HN 0.182 nan 8.210 nan 0.000 0.408 622 G N 0.077 108.766 108.800 -0.185 0.000 2.469 622 G HA2 -0.344 3.617 3.960 0.000 0.000 0.219 622 G HA3 -0.344 3.617 3.960 0.000 0.000 0.219 622 G C 1.530 176.360 174.900 -0.116 0.000 1.150 622 G CA 1.176 46.177 45.100 -0.164 0.000 0.763 622 G HN 0.442 nan 8.290 nan 0.000 0.561 623 E N -0.433 119.704 120.200 -0.105 0.000 2.077 623 E HA -0.197 4.153 4.350 0.000 0.000 0.193 623 E C 2.451 179.009 176.600 -0.069 0.000 0.989 623 E CA 1.370 57.722 56.400 -0.080 0.000 0.800 623 E CB -0.117 29.539 29.700 -0.074 0.000 0.746 623 E HN 0.461 nan 8.360 nan 0.000 0.452 624 Q N 0.534 120.285 119.800 -0.081 0.000 2.079 624 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 624 Q C 2.024 177.993 176.000 -0.050 0.000 0.974 624 Q CA 1.469 57.230 55.803 -0.071 0.000 0.840 624 Q CB -0.265 28.420 28.738 -0.089 0.000 0.898 624 Q HN 0.396 nan 8.270 nan 0.000 0.430 625 L N -0.163 121.030 121.223 -0.051 0.000 2.191 625 L HA -0.169 4.172 4.340 0.000 0.000 0.212 625 L C 2.291 179.213 176.870 0.087 0.000 1.103 625 L CA 0.732 55.594 54.840 0.037 0.000 0.769 625 L CB -0.540 41.541 42.059 0.038 0.000 0.908 625 L HN 0.278 nan 8.230 nan 0.000 0.438 626 L N -0.379 120.845 121.223 0.001 0.000 2.079 626 L HA -0.238 4.102 4.340 0.000 0.000 0.210 626 L C 2.467 179.321 176.870 -0.027 0.000 1.081 626 L CA 1.277 56.102 54.840 -0.024 0.000 0.752 626 L CB -0.363 41.669 42.059 -0.045 0.000 0.896 626 L HN 0.308 nan 8.230 nan 0.000 0.433 627 L N -0.993 120.218 121.223 -0.021 0.000 2.109 627 L HA -0.164 4.176 4.340 0.000 0.000 0.207 627 L C 2.094 178.956 176.870 -0.014 0.000 1.086 627 L CA 0.785 55.609 54.840 -0.027 0.000 0.760 627 L CB -0.615 41.426 42.059 -0.031 0.000 0.910 627 L HN 0.196 nan 8.230 nan 0.000 0.437 628 D N 0.384 120.801 120.400 0.029 0.000 2.084 628 D HA -0.189 4.451 4.640 0.000 0.000 0.194 628 D C 2.050 178.396 176.300 0.077 0.000 0.990 628 D CA 1.046 55.100 54.000 0.090 0.000 0.826 628 D CB -0.286 40.625 40.800 0.186 0.000 0.971 628 D HN 0.072 nan 8.370 nan 0.000 0.453 629 L N 0.950 122.199 121.223 0.043 0.000 2.079 629 L HA -0.180 4.160 4.340 0.000 0.000 0.210 629 L C 1.999 178.743 176.870 -0.210 0.000 1.081 629 L CA 1.719 56.426 54.840 -0.221 0.000 0.752 629 L CB -0.523 41.369 42.059 -0.277 0.000 0.896 629 L HN -0.106 nan 8.230 nan 0.000 0.433 630 E N -0.234 119.892 120.200 -0.124 0.000 2.031 630 E HA -0.210 4.140 4.350 0.000 0.000 0.193 630 E C 2.111 178.637 176.600 -0.123 0.000 0.994 630 E CA 1.891 58.222 56.400 -0.115 0.000 0.800 630 E CB -0.526 29.127 29.700 -0.079 0.000 0.752 630 E HN 0.565 nan 8.360 nan 0.000 0.447 631 L N 0.019 121.184 121.223 -0.097 0.000 2.079 631 L HA -0.159 4.181 4.340 0.000 0.000 0.210 631 L C 2.492 179.272 176.870 -0.151 0.000 1.081 631 L CA 0.722 55.507 54.840 -0.092 0.000 0.752 631 L CB -0.550 41.475 42.059 -0.057 0.000 0.896 631 L HN 0.233 nan 8.230 nan 0.000 0.433 632 L N 0.320 121.405 121.223 -0.229 0.000 2.056 632 L HA -0.211 4.129 4.340 0.000 0.000 0.207 632 L C 2.611 179.119 176.870 -0.603 0.000 1.078 632 L CA 1.766 56.343 54.840 -0.439 0.000 0.749 632 L CB -0.633 41.099 42.059 -0.544 0.000 0.901 632 L HN 0.153 nan 8.230 nan 0.000 0.433 633 K N -0.784 119.361 120.400 -0.425 0.000 2.044 633 K HA -0.225 4.096 4.320 0.000 0.000 0.210 633 K C 1.951 178.492 176.600 -0.099 0.000 1.049 633 K CA 1.701 57.824 56.287 -0.273 0.000 0.927 633 K CB -0.092 32.308 32.500 -0.165 0.000 0.713 633 K HN 0.321 nan 8.250 nan 0.000 0.443 634 E N 0.784 120.929 120.200 -0.091 0.000 2.077 634 E HA -0.178 4.172 4.350 0.000 0.000 0.193 634 E C 2.114 178.748 176.600 0.057 0.000 0.989 634 E CA 1.072 57.462 56.400 -0.016 0.000 0.800 634 E CB -0.205 29.465 29.700 -0.051 0.000 0.746 634 E HN 0.448 nan 8.360 nan 0.000 0.452 635 I N 0.511 121.081 120.570 -0.000 0.000 2.163 635 I HA -0.284 3.886 4.170 0.000 0.000 0.243 635 I C 2.240 178.510 176.117 0.255 0.000 1.085 635 I CA 0.981 62.331 61.300 0.083 0.000 1.347 635 I CB -0.311 37.704 38.000 0.025 0.000 1.044 635 I HN 0.003 nan 8.210 nan 0.000 0.408 636 F N 0.534 120.495 119.950 0.019 0.000 2.126 636 F HA -0.273 4.254 4.527 0.000 0.000 0.299 636 F C 2.633 178.478 175.800 0.075 0.000 1.096 636 F CA 1.882 59.890 58.000 0.014 0.000 1.255 636 F CB -1.618 37.358 39.000 -0.041 0.000 0.997 636 F HN 0.232 nan 8.300 nan 0.000 0.479 637 H N -0.792 118.405 119.070 0.212 0.000 2.422 637 H HA -0.133 4.423 4.556 0.000 0.000 0.298 637 H C 2.024 177.446 175.328 0.156 0.000 1.098 637 H CA 2.143 58.282 56.048 0.153 0.000 1.315 637 H CB 0.053 29.874 29.762 0.099 0.000 1.382 637 H HN 0.076 nan 8.280 nan 0.000 0.523 638 T N 0.311 115.029 114.554 0.274 0.000 3.014 638 T HA 0.010 4.360 4.350 0.000 0.000 0.263 638 T C 2.085 176.872 174.700 0.145 0.000 1.078 638 T CA 0.630 62.849 62.100 0.198 0.000 1.135 638 T CB -0.040 68.930 68.868 0.170 0.000 0.895 638 T HN 0.236 nan 8.240 nan 0.000 0.480 639 L N 1.171 122.486 121.223 0.154 0.000 1.997 639 L HA -0.138 4.202 4.340 0.000 0.000 0.216 639 L C -0.526 176.406 176.870 0.103 0.000 1.074 639 L CA 1.730 56.640 54.840 0.116 0.000 0.763 639 L CB -1.888 40.228 42.059 0.095 0.000 0.890 639 L HN 0.173 nan 8.230 nan 0.000 0.434 640 P HA -0.220 nan 4.420 nan 0.000 0.216 640 P C 1.203 178.557 177.300 0.090 0.000 1.154 640 P CA 1.472 64.724 63.100 0.254 0.000 0.865 640 P CB -0.056 31.915 31.700 0.452 0.000 0.789 641 E N -0.555 119.688 120.200 0.071 0.000 2.331 641 E HA -0.141 4.209 4.350 0.000 0.000 0.199 641 E C 1.920 178.518 176.600 -0.002 0.000 1.008 641 E CA 1.376 57.793 56.400 0.029 0.000 0.843 641 E CB -0.425 29.301 29.700 0.043 0.000 0.761 641 E HN 0.397 nan 8.360 nan 0.000 0.507 642 S N 0.212 115.905 115.700 -0.011 0.000 2.489 642 S HA -0.065 4.405 4.470 0.000 0.000 0.228 642 S C 1.889 176.429 174.600 -0.100 0.000 0.995 642 S CA 0.704 58.882 58.200 -0.037 0.000 0.934 642 S CB 0.089 63.281 63.200 -0.013 0.000 0.771 642 S HN 0.228 nan 8.310 nan 0.000 0.522 643 V N -1.367 118.442 119.914 -0.175 0.000 3.376 643 V HA 0.522 4.642 4.120 0.000 0.000 0.313 643 V C -0.119 175.851 176.094 -0.207 0.000 1.393 643 V CA -0.414 61.718 62.300 -0.280 0.000 1.125 643 V CB -0.268 31.198 31.823 -0.596 0.000 1.037 643 V HN 0.307 nan 8.190 nan 0.000 0.440 644 S N 1.565 117.204 115.700 -0.101 0.000 2.605 644 S HA 0.507 4.977 4.470 0.000 0.000 0.308 644 S C 0.365 174.951 174.600 -0.024 0.000 1.113 644 S CA -0.601 57.578 58.200 -0.036 0.000 1.049 644 S CB 1.396 64.600 63.200 0.006 0.000 1.001 644 S HN 0.523 nan 8.310 nan 0.000 0.480 645 N N 1.348 120.039 118.700 -0.015 0.000 2.439 645 N HA 0.014 4.755 4.740 0.000 0.000 0.176 645 N C -0.831 174.679 175.510 -0.001 0.000 1.029 645 N CA 0.381 53.425 53.050 -0.010 0.000 0.886 645 N CB 0.248 38.728 38.487 -0.011 0.000 1.057 645 N HN 0.471 nan 8.380 nan 0.000 0.437 646 D N 0.642 121.046 120.400 0.008 0.000 2.317 646 D HA 0.120 4.760 4.640 0.000 0.000 0.234 646 D C 0.241 176.544 176.300 0.005 0.000 1.112 646 D CA -0.015 53.991 54.000 0.010 0.000 0.840 646 D CB 1.301 42.114 40.800 0.021 0.000 1.078 646 D HN 0.096 nan 8.370 nan 0.000 0.486 647 S N 0.285 115.978 115.700 -0.011 0.000 2.574 647 S HA 0.002 4.472 4.470 0.000 0.000 0.242 647 S C 0.000 174.570 174.600 -0.050 0.000 0.982 647 S CA -0.836 57.343 58.200 -0.035 0.000 0.977 647 S CB -0.245 62.936 63.200 -0.032 0.000 0.814 647 S HN 0.278 nan 8.310 nan 0.000 0.464 648 D N 2.071 122.452 120.400 -0.033 0.000 2.597 648 D HA 0.069 4.709 4.640 0.000 0.000 0.228 648 D C 0.184 176.449 176.300 -0.058 0.000 1.120 648 D CA -0.322 53.658 54.000 -0.032 0.000 1.083 648 D CB -0.324 40.469 40.800 -0.013 0.000 1.116 648 D HN 0.423 nan 8.370 nan 0.000 0.487 649 L N 1.101 122.262 121.223 -0.104 0.000 2.990 649 L HA 0.282 4.623 4.340 0.000 0.000 0.231 649 L C 1.799 178.608 176.870 -0.103 0.000 1.341 649 L CA -0.456 54.268 54.840 -0.193 0.000 1.208 649 L CB -0.065 41.723 42.059 -0.453 0.000 1.571 649 L HN 0.063 nan 8.230 nan 0.000 0.453 650 R N 0.029 120.509 120.500 -0.034 0.000 2.093 650 R HA 0.001 4.341 4.340 0.000 0.000 0.224 650 R C 0.644 176.964 176.300 0.034 0.000 1.101 650 R CA 0.730 56.836 56.100 0.011 0.000 0.979 650 R CB 0.233 30.536 30.300 0.006 0.000 0.877 650 R HN 0.527 nan 8.270 nan 0.000 0.441 651 E N 0.571 120.776 120.200 0.008 0.000 3.188 651 E HA 0.105 4.455 4.350 0.000 0.000 0.262 651 E C -0.479 176.148 176.600 0.045 0.000 1.341 651 E CA -0.746 55.660 56.400 0.010 0.000 1.140 651 E CB 0.316 30.006 29.700 -0.017 0.000 1.306 651 E HN -0.033 nan 8.360 nan 0.000 0.694 652 N N 0.407 119.106 118.700 -0.002 0.000 2.509 652 N HA 0.042 4.782 4.740 0.000 0.000 0.287 652 N C 0.542 175.972 175.510 -0.134 0.000 1.121 652 N CA 0.012 52.993 53.050 -0.115 0.000 0.977 652 N CB 1.107 39.417 38.487 -0.295 0.000 1.167 652 N HN 0.527 nan 8.380 nan 0.000 0.476 653 T N -1.930 112.557 114.554 -0.111 0.000 2.802 653 T HA -0.256 4.094 4.350 0.000 0.000 0.269 653 T C 1.652 176.240 174.700 -0.186 0.000 1.062 653 T CA 1.827 63.859 62.100 -0.112 0.000 1.133 653 T CB -0.345 68.476 68.868 -0.078 0.000 0.852 653 T HN 0.505 nan 8.240 nan 0.000 0.485 654 S N 0.417 115.942 115.700 -0.291 0.000 2.404 654 S HA -0.024 4.446 4.470 0.000 0.000 0.223 654 S C 1.882 176.103 174.600 -0.631 0.000 1.040 654 S CA 0.440 58.381 58.200 -0.433 0.000 0.957 654 S CB -0.997 61.885 63.200 -0.529 0.000 0.826 654 S HN 0.584 nan 8.310 nan 0.000 0.491 655 Y N 3.120 122.843 120.300 -0.962 0.000 2.081 655 Y HA -0.125 4.425 4.550 0.001 0.000 0.280 655 Y C 2.098 177.784 175.900 -0.357 0.000 1.163 655 Y CA 2.015 59.588 58.100 -0.879 0.000 1.135 655 Y CB -0.608 37.450 38.460 -0.669 0.000 0.970 655 Y HN 0.181 nan 8.280 nan 0.000 0.498 656 K N 0.130 120.178 120.400 -0.586 0.000 2.032 656 K HA -0.262 4.058 4.320 0.000 0.000 0.209 656 K C 2.354 178.723 176.600 -0.386 0.000 1.048 656 K CA 1.783 57.747 56.287 -0.538 0.000 0.927 656 K CB -0.383 31.974 32.500 -0.238 0.000 0.712 656 K HN 0.339 nan 8.250 nan 0.000 0.441 657 R N 1.237 121.568 120.500 -0.282 0.000 2.113 657 R HA -0.202 4.138 4.340 0.000 0.000 0.244 657 R C 2.087 178.300 176.300 -0.145 0.000 1.142 657 R CA 1.821 57.811 56.100 -0.183 0.000 0.953 657 R CB -0.452 29.756 30.300 -0.153 0.000 0.860 657 R HN 0.020 nan 8.270 nan 0.000 0.438 658 V N 1.385 121.194 119.914 -0.175 0.000 2.261 658 V HA -0.274 3.846 4.120 0.000 0.000 0.246 658 V C 2.537 178.548 176.094 -0.137 0.000 1.047 658 V CA 2.287 64.552 62.300 -0.058 0.000 1.015 658 V CB -0.604 31.281 31.823 0.103 0.000 0.642 658 V HN 0.451 nan 8.190 nan 0.000 0.446 659 K N -0.125 120.066 120.400 -0.347 0.000 2.089 659 K HA -0.253 4.068 4.320 0.000 0.000 0.210 659 K C 2.327 178.839 176.600 -0.147 0.000 1.048 659 K CA 1.897 58.006 56.287 -0.297 0.000 0.926 659 K CB -0.161 32.046 32.500 -0.489 0.000 0.714 659 K HN 0.381 nan 8.250 nan 0.000 0.448 660 R N -1.009 119.412 120.500 -0.132 0.000 2.115 660 R HA -0.150 4.191 4.340 0.000 0.000 0.230 660 R C 2.408 178.725 176.300 0.029 0.000 1.111 660 R CA 1.431 57.501 56.100 -0.050 0.000 0.976 660 R CB -0.416 29.851 30.300 -0.054 0.000 0.870 660 R HN 0.373 nan 8.270 nan 0.000 0.445 661 H N 1.006 120.017 119.070 -0.099 0.000 2.357 661 H HA 0.065 4.621 4.556 0.000 0.000 0.301 661 H C 1.838 177.117 175.328 -0.082 0.000 1.082 661 H CA 1.652 57.654 56.048 -0.077 0.000 1.342 661 H CB -0.221 29.486 29.762 -0.092 0.000 1.389 661 H HN 0.177 nan 8.280 nan 0.000 0.511 662 A N 0.733 123.437 122.820 -0.194 0.000 1.858 662 A HA -0.175 4.145 4.320 0.000 0.000 0.216 662 A C 2.194 179.784 177.584 0.010 0.000 1.190 662 A CA 1.837 53.746 52.037 -0.213 0.000 0.617 662 A CB -0.623 18.306 19.000 -0.119 0.000 0.827 662 A HN 0.511 nan 8.150 nan 0.000 0.443 663 D N -0.205 120.205 120.400 0.016 0.000 2.123 663 D HA -0.177 4.463 4.640 0.000 0.000 0.196 663 D C 1.836 178.150 176.300 0.023 0.000 0.992 663 D CA 1.518 55.534 54.000 0.028 0.000 0.833 663 D CB -0.427 40.381 40.800 0.013 0.000 0.954 663 D HN 0.490 nan 8.370 nan 0.000 0.455 664 N N 0.957 119.680 118.700 0.037 0.000 2.058 664 N HA -0.153 4.588 4.740 0.000 0.000 0.191 664 N C 1.319 176.865 175.510 0.060 0.000 1.037 664 N CA 1.337 54.426 53.050 0.065 0.000 0.848 664 N CB -0.380 38.179 38.487 0.119 0.000 1.021 664 N HN 0.007 nan 8.380 nan 0.000 0.422 665 N N 0.583 119.305 118.700 0.036 0.000 2.104 665 N HA -0.079 4.661 4.740 0.000 0.000 0.190 665 N C 1.692 177.148 175.510 -0.090 0.000 1.024 665 N CA 0.852 53.885 53.050 -0.029 0.000 0.853 665 N CB -0.346 38.045 38.487 -0.159 0.000 1.008 665 N HN 0.287 nan 8.380 nan 0.000 0.424 666 I N 1.425 121.962 120.570 -0.056 0.000 2.151 666 I HA -0.247 3.923 4.170 0.000 0.000 0.243 666 I C 1.386 177.439 176.117 -0.106 0.000 1.080 666 I CA 1.494 62.718 61.300 -0.126 0.000 1.339 666 I CB -1.142 36.808 38.000 -0.084 0.000 1.039 666 I HN 0.123 nan 8.210 nan 0.000 0.409 667 D N 0.701 121.074 120.400 -0.045 0.000 2.116 667 D HA -0.218 4.423 4.640 0.000 0.000 0.193 667 D C 2.329 178.617 176.300 -0.020 0.000 0.998 667 D CA 1.276 55.262 54.000 -0.023 0.000 0.836 667 D CB -0.280 40.523 40.800 0.006 0.000 0.951 667 D HN 0.488 nan 8.370 nan 0.000 0.449 668 Q N -0.084 119.705 119.800 -0.018 0.000 2.050 668 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 668 Q C 2.610 178.564 176.000 -0.076 0.000 0.980 668 Q CA 0.696 56.483 55.803 -0.026 0.000 0.840 668 Q CB -0.222 28.518 28.738 0.003 0.000 0.898 668 Q HN 0.326 nan 8.270 nan 0.000 0.424 669 L N 0.360 121.497 121.223 -0.143 0.000 2.013 669 L HA -0.251 4.089 4.340 0.000 0.000 0.212 669 L C 2.476 179.311 176.870 -0.058 0.000 1.073 669 L CA 0.793 55.542 54.840 -0.153 0.000 0.753 669 L CB -0.560 41.259 42.059 -0.400 0.000 0.890 669 L HN 0.271 nan 8.230 nan 0.000 0.432 670 L N 0.105 121.274 121.223 -0.091 0.000 2.012 670 L HA -0.250 4.090 4.340 0.000 0.000 0.210 670 L C 2.519 179.389 176.870 -0.001 0.000 1.073 670 L CA 1.907 56.710 54.840 -0.061 0.000 0.748 670 L CB -0.544 41.476 42.059 -0.064 0.000 0.891 670 L HN 0.112 nan 8.230 nan 0.000 0.431 671 K N -1.631 118.796 120.400 0.045 0.000 2.026 671 K HA -0.215 4.105 4.320 0.000 0.000 0.208 671 K C 2.069 178.793 176.600 0.207 0.000 1.048 671 K CA 1.647 58.003 56.287 0.114 0.000 0.929 671 K CB -0.516 32.088 32.500 0.173 0.000 0.713 671 K HN 0.249 nan 8.250 nan 0.000 0.439 672 F N 2.068 122.015 119.950 -0.005 0.000 2.091 672 F HA -0.210 4.317 4.527 0.000 0.000 0.299 672 F C 1.806 177.605 175.800 -0.001 0.000 1.103 672 F CA 1.347 59.336 58.000 -0.019 0.000 1.228 672 F CB -0.449 38.403 39.000 -0.248 0.000 0.984 672 F HN -0.094 nan 8.300 nan 0.000 0.477 673 I N 0.210 120.667 120.570 -0.187 0.000 2.179 673 I HA -0.319 3.852 4.170 0.000 0.000 0.242 673 I C 2.483 178.490 176.117 -0.183 0.000 1.088 673 I CA 1.459 62.581 61.300 -0.296 0.000 1.357 673 I CB -0.592 37.323 38.000 -0.141 0.000 1.051 673 I HN 0.051 nan 8.210 nan 0.000 0.409 674 K N 0.258 120.608 120.400 -0.082 0.000 2.113 674 K HA -0.241 4.079 4.320 0.000 0.000 0.208 674 K C 2.099 178.674 176.600 -0.041 0.000 1.047 674 K CA 1.456 57.712 56.287 -0.051 0.000 0.928 674 K CB -0.294 32.193 32.500 -0.022 0.000 0.716 674 K HN 0.158 nan 8.250 nan 0.000 0.446 675 L N 1.450 122.659 121.223 -0.025 0.000 2.027 675 L HA -0.041 4.300 4.340 0.000 0.000 0.206 675 L C 0.962 177.819 176.870 -0.022 0.000 1.074 675 L CA 1.232 56.084 54.840 0.019 0.000 0.745 675 L CB -0.323 41.792 42.059 0.093 0.000 0.898 675 L HN 0.040 nan 8.230 nan 0.000 0.433 679 P HA 0.506 nan 4.420 nan 0.000 0.274 679 P C -0.359 176.897 177.300 -0.074 0.000 1.237 679 P CA -0.216 62.860 63.100 -0.040 0.000 0.793 679 P CB 0.712 32.403 31.700 -0.015 0.000 0.977 680 L N 1.437 122.578 121.223 -0.137 0.000 3.096 680 L HA 0.202 4.543 4.340 0.000 0.000 0.247 680 L C 0.963 177.780 176.870 -0.088 0.000 1.321 680 L CA 0.002 54.725 54.840 -0.195 0.000 1.044 680 L CB -0.058 41.818 42.059 -0.306 0.000 1.434 680 L HN 0.207 nan 8.230 nan 0.000 0.533 681 D N -0.017 120.366 120.400 -0.029 0.000 2.162 681 D HA -0.001 4.639 4.640 0.000 0.000 0.205 681 D C 0.989 177.302 176.300 0.021 0.000 0.964 681 D CA 0.819 54.816 54.000 -0.005 0.000 0.847 681 D CB 0.590 41.391 40.800 0.002 0.000 0.988 681 D HN 0.391 nan 8.370 nan 0.000 0.480 682 S N -0.767 114.965 115.700 0.053 0.000 2.521 682 S HA 0.612 5.082 4.470 0.000 0.000 0.295 682 S C 0.703 175.384 174.600 0.135 0.000 1.098 682 S CA -0.411 57.836 58.200 0.078 0.000 0.999 682 S CB 2.415 65.659 63.200 0.074 0.000 1.034 682 S HN 0.038 nan 8.310 nan 0.000 0.483 683 A N 2.280 125.183 122.820 0.138 0.000 2.024 683 A HA -0.073 4.248 4.320 0.000 0.000 0.220 683 A C 1.582 179.319 177.584 0.255 0.000 1.164 683 A CA 1.808 53.972 52.037 0.211 0.000 0.643 683 A CB -0.749 18.353 19.000 0.170 0.000 0.806 683 A HN 0.860 nan 8.150 nan 0.000 0.451 684 D N 0.037 120.546 120.400 0.182 0.000 2.120 684 D HA -0.083 4.557 4.640 0.000 0.000 0.202 684 D C 1.270 177.698 176.300 0.213 0.000 0.972 684 D CA 1.211 55.319 54.000 0.180 0.000 0.837 684 D CB -0.464 40.401 40.800 0.109 0.000 0.989 684 D HN 0.310 nan 8.370 nan 0.000 0.469 685 D N -0.344 120.159 120.400 0.173 0.000 2.178 685 D HA -0.159 4.481 4.640 0.000 0.000 0.201 685 D C 1.850 178.265 176.300 0.192 0.000 0.980 685 D CA 0.563 54.653 54.000 0.149 0.000 0.842 685 D CB -0.269 40.599 40.800 0.113 0.000 0.948 685 D HN 0.238 nan 8.370 nan 0.000 0.472 686 Y N 0.124 120.498 120.300 0.123 0.000 2.242 686 Y HA -0.243 4.307 4.550 0.000 0.000 0.291 686 Y C 2.176 178.209 175.900 0.222 0.000 1.137 686 Y CA 1.099 59.282 58.100 0.140 0.000 1.181 686 Y CB -0.626 37.907 38.460 0.122 0.000 0.989 686 Y HN -0.002 nan 8.280 nan 0.000 0.527 687 Y N 1.235 121.587 120.300 0.086 0.000 2.145 687 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 687 Y C 2.231 178.150 175.900 0.033 0.000 1.145 687 Y CA 2.201 60.330 58.100 0.049 0.000 1.148 687 Y CB -0.494 38.011 38.460 0.076 0.000 0.981 687 Y HN 0.078 nan 8.280 nan 0.000 0.507 688 E N -0.213 119.908 120.200 -0.132 0.000 2.114 688 E HA -0.248 4.103 4.350 0.000 0.000 0.199 688 E C 2.325 178.777 176.600 -0.246 0.000 1.008 688 E CA 2.247 58.519 56.400 -0.213 0.000 0.810 688 E CB -0.981 28.706 29.700 -0.022 0.000 0.739 688 E HN 0.699 nan 8.360 nan 0.000 0.456 689 T N -2.104 112.353 114.554 -0.162 0.000 2.978 689 T HA -0.114 4.236 4.350 0.000 0.000 0.262 689 T C 2.044 176.612 174.700 -0.220 0.000 1.063 689 T CA 0.783 62.798 62.100 -0.142 0.000 1.140 689 T CB -0.516 68.325 68.868 -0.045 0.000 0.886 689 T HN 0.194 nan 8.240 nan 0.000 0.470 690 Y N 3.040 123.074 120.300 -0.442 0.000 2.145 690 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 690 Y C 2.815 178.534 175.900 -0.301 0.000 1.145 690 Y CA 2.186 60.036 58.100 -0.416 0.000 1.148 690 Y CB -0.340 37.822 38.460 -0.497 0.000 0.981 690 Y HN 0.437 nan 8.280 nan 0.000 0.507 691 S N -0.200 115.366 115.700 -0.223 0.000 2.402 691 S HA -0.203 4.268 4.470 0.000 0.000 0.229 691 S C 2.046 176.505 174.600 -0.234 0.000 1.021 691 S CA 1.219 59.282 58.200 -0.227 0.000 0.974 691 S CB -0.528 62.389 63.200 -0.472 0.000 0.800 691 S HN 0.519 nan 8.310 nan 0.000 0.484 692 K N 1.270 121.524 120.400 -0.244 0.000 2.026 692 K HA 0.031 4.351 4.320 0.000 0.000 0.208 692 K C 1.974 178.482 176.600 -0.153 0.000 1.048 692 K CA 1.470 57.660 56.287 -0.162 0.000 0.929 692 K CB -0.327 32.095 32.500 -0.130 0.000 0.713 692 K HN 0.424 nan 8.250 nan 0.000 0.439 693 L N 0.425 121.520 121.223 -0.213 0.000 2.492 693 L HA -0.016 4.324 4.340 0.000 0.000 0.223 693 L C 1.580 178.301 176.870 -0.248 0.000 1.132 693 L CA 1.066 55.802 54.840 -0.174 0.000 0.850 693 L CB -0.026 41.950 42.059 -0.138 0.000 0.966 693 L HN 0.365 nan 8.230 nan 0.000 0.454 694 T N -5.160 109.131 114.554 -0.439 0.000 3.132 694 T HA 0.153 4.503 4.350 0.000 0.000 0.274 694 T C 0.578 175.169 174.700 -0.181 0.000 1.011 694 T CA -0.486 61.302 62.100 -0.519 0.000 0.899 694 T CB -0.086 68.220 68.868 -0.937 0.000 1.089 694 T HN 0.215 nan 8.240 nan 0.000 0.543 695 N N 2.765 121.399 118.700 -0.110 0.000 2.714 695 N HA -0.183 4.557 4.740 0.000 0.000 0.253 695 N C -0.579 174.924 175.510 -0.012 0.000 1.024 695 N CA 0.899 53.926 53.050 -0.038 0.000 0.726 695 N CB -1.727 36.763 38.487 0.006 0.000 0.908 695 N HN 0.601 nan 8.380 nan 0.000 0.542 696 N N -1.124 117.565 118.700 -0.017 0.000 2.735 696 N HA -0.201 4.539 4.740 0.000 0.000 0.248 696 N C -0.448 175.135 175.510 0.122 0.000 1.083 696 N CA 0.743 53.826 53.050 0.055 0.000 0.703 696 N CB -1.059 37.452 38.487 0.041 0.000 1.005 696 N HN 0.541 nan 8.380 nan 0.000 0.550 697 N N 0.777 119.565 118.700 0.148 0.000 2.429 697 N HA 0.047 4.788 4.740 0.000 0.000 0.271 697 N C -1.550 174.184 175.510 0.374 0.000 1.272 697 N CA -1.146 52.039 53.050 0.224 0.000 0.921 697 N CB 0.773 39.366 38.487 0.176 0.000 1.128 697 N HN 0.157 nan 8.380 nan 0.000 0.481 698 P HA 0.031 nan 4.420 nan 0.000 0.249 698 P C -0.162 177.361 177.300 0.370 0.000 1.229 698 P CA 0.278 63.541 63.100 0.272 0.000 0.788 698 P CB 0.196 31.980 31.700 0.140 0.000 1.072 699 D N 0.404 121.029 120.400 0.375 0.000 2.371 699 D HA 0.004 4.644 4.640 0.000 0.000 0.256 699 D C 1.181 177.746 176.300 0.443 0.000 1.193 699 D CA 0.335 54.551 54.000 0.361 0.000 0.881 699 D CB 1.158 42.151 40.800 0.323 0.000 1.143 699 D HN 0.038 nan 8.370 nan 0.000 0.473 700 S N 3.250 119.185 115.700 0.393 0.000 2.414 700 S HA -0.086 4.384 4.470 0.000 0.000 0.227 700 S C 1.976 176.838 174.600 0.437 0.000 1.022 700 S CA 0.651 59.094 58.200 0.404 0.000 0.958 700 S CB -0.004 63.378 63.200 0.304 0.000 0.797 700 S HN 0.499 nan 8.310 nan 0.000 0.493 701 A N 1.736 124.768 122.820 0.354 0.000 1.902 701 A HA 0.085 4.405 4.320 0.000 0.000 0.217 701 A C 2.402 180.261 177.584 0.459 0.000 1.181 701 A CA 1.585 53.844 52.037 0.370 0.000 0.623 701 A CB -1.169 17.980 19.000 0.248 0.000 0.818 701 A HN 0.419 nan 8.150 nan 0.000 0.443 702 V N -2.033 118.159 119.914 0.464 0.000 2.295 702 V HA -0.276 3.844 4.120 0.000 0.000 0.246 702 V C 2.188 178.676 176.094 0.656 0.000 1.049 702 V CA 1.992 64.639 62.300 0.578 0.000 1.024 702 V CB -0.953 31.253 31.823 0.639 0.000 0.648 702 V HN 0.861 nan 8.190 nan 0.000 0.447 703 W N 1.003 122.527 121.300 0.373 0.000 2.325 703 W HA -0.236 4.424 4.660 0.000 0.000 0.299 703 W C 2.621 179.294 176.519 0.257 0.000 1.215 703 W CA 2.009 59.453 57.345 0.166 0.000 1.244 703 W CB -0.132 29.142 29.460 -0.309 0.000 1.140 703 W HN 0.173 nan 8.180 nan 0.000 0.523 704 S N -0.264 115.801 115.700 0.609 0.000 2.395 704 S HA -0.135 4.335 4.470 0.000 0.000 0.225 704 S C 1.582 176.473 174.600 0.484 0.000 1.027 704 S CA 0.957 59.550 58.200 0.655 0.000 0.965 704 S CB -0.808 62.970 63.200 0.964 0.000 0.812 704 S HN 0.272 nan 8.310 nan 0.000 0.482 705 F N 2.917 122.910 119.950 0.072 0.000 2.113 705 F HA -0.050 4.478 4.527 0.000 0.000 0.297 705 F C 2.225 177.947 175.800 -0.130 0.000 1.103 705 F CA 0.324 57.984 58.000 -0.566 0.000 1.248 705 F CB -1.058 37.511 39.000 -0.719 0.000 0.999 705 F HN -0.050 nan 8.300 nan 0.000 0.475 706 V N 0.535 120.609 119.914 0.266 0.000 2.231 706 V HA -0.317 3.803 4.120 0.000 0.000 0.248 706 V C 2.506 178.576 176.094 -0.040 0.000 1.054 706 V CA 1.969 64.399 62.300 0.218 0.000 1.015 706 V CB -1.082 30.967 31.823 0.378 0.000 0.638 706 V HN 0.371 nan 8.190 nan 0.000 0.444 707 L N 0.592 121.666 121.223 -0.248 0.000 2.042 707 L HA -0.158 4.182 4.340 0.000 0.000 0.210 707 L C 2.435 179.081 176.870 -0.374 0.000 1.076 707 L CA 2.442 56.982 54.840 -0.500 0.000 0.749 707 L CB -0.994 40.454 42.059 -1.020 0.000 0.893 707 L HN 0.261 nan 8.230 nan 0.000 0.432 708 A N -0.742 121.987 122.820 -0.153 0.000 1.902 708 A HA -0.174 4.146 4.320 0.000 0.000 0.217 708 A C 2.254 179.764 177.584 -0.123 0.000 1.181 708 A CA 1.936 53.926 52.037 -0.078 0.000 0.623 708 A CB -0.893 18.195 19.000 0.147 0.000 0.818 708 A HN 0.494 nan 8.150 nan 0.000 0.443 709 L N -0.684 120.464 121.223 -0.125 0.000 2.083 709 L HA -0.196 4.144 4.340 0.000 0.000 0.209 709 L C 2.438 179.238 176.870 -0.117 0.000 1.083 709 L CA 1.538 56.309 54.840 -0.115 0.000 0.752 709 L CB -0.420 41.553 42.059 -0.144 0.000 0.899 709 L HN 0.340 nan 8.230 nan 0.000 0.433 710 K N -0.161 120.144 120.400 -0.158 0.000 2.360 710 K HA -0.115 4.205 4.320 0.000 0.000 0.201 710 K C 1.367 177.864 176.600 -0.171 0.000 1.046 710 K CA 0.890 57.066 56.287 -0.185 0.000 0.940 710 K CB -0.121 32.229 32.500 -0.251 0.000 0.748 710 K HN 0.536 nan 8.250 nan 0.000 0.465 711 G N 1.181 109.885 108.800 -0.161 0.000 2.184 711 G HA2 -0.227 3.734 3.960 0.000 0.000 0.206 711 G HA3 -0.227 3.734 3.960 0.000 0.000 0.206 711 G C 0.217 175.017 174.900 -0.166 0.000 0.995 711 G CA -0.229 44.802 45.100 -0.115 0.000 0.651 711 G HN 0.309 nan 8.290 nan 0.000 0.511 712 I N 3.266 123.688 120.570 -0.247 0.000 2.845 712 I HA 0.167 4.337 4.170 0.000 0.000 0.296 712 I C -0.929 175.057 176.117 -0.218 0.000 1.216 712 I CA -0.996 60.151 61.300 -0.254 0.000 1.438 712 I CB 0.911 38.655 38.000 -0.427 0.000 1.342 712 I HN 0.069 nan 8.210 nan 0.000 0.577 713 P HA 0.024 nan 4.420 nan 0.000 0.277 713 P C -1.130 176.200 177.300 0.050 0.000 1.271 713 P CA -0.263 62.779 63.100 -0.097 0.000 0.795 713 P CB 0.276 31.992 31.700 0.026 0.000 1.101 714 W N 0.147 121.583 121.300 0.226 0.000 1.303 714 W HA 0.130 4.791 4.660 0.000 0.000 0.478 714 W C 0.245 177.005 176.519 0.401 0.000 0.604 714 W CA -0.109 57.347 57.345 0.186 0.000 2.319 714 W CB -0.554 28.809 29.460 -0.161 0.000 1.443 714 W HN 0.178 nan 8.180 nan 0.000 0.249 715 D N 1.217 122.025 120.400 0.679 0.000 2.443 715 D HA 0.060 4.700 4.640 0.000 0.000 0.221 715 D C 0.948 177.537 176.300 0.483 0.000 1.097 715 D CA -0.166 54.127 54.000 0.488 0.000 0.865 715 D CB 0.999 41.978 40.800 0.298 0.000 1.034 715 D HN 0.170 nan 8.370 nan 0.000 0.511 716 L N 3.635 124.972 121.223 0.190 0.000 2.043 716 L HA -0.220 4.120 4.340 0.000 0.000 0.212 716 L C 2.036 178.758 176.870 -0.247 0.000 1.075 716 L CA 1.836 56.383 54.840 -0.487 0.000 0.752 716 L CB -0.074 41.429 42.059 -0.927 0.000 0.891 716 L HN 0.537 nan 8.230 nan 0.000 0.432 717 A N -0.534 122.245 122.820 -0.068 0.000 1.908 717 A HA -0.255 4.065 4.320 0.000 0.000 0.218 717 A C 2.116 179.732 177.584 0.054 0.000 1.181 717 A CA 1.949 53.976 52.037 -0.017 0.000 0.627 717 A CB -0.815 18.193 19.000 0.013 0.000 0.818 717 A HN 0.449 nan 8.150 nan 0.000 0.445 718 L N -1.775 119.519 121.223 0.119 0.000 2.093 718 L HA -0.027 4.314 4.340 0.000 0.000 0.208 718 L C 2.065 179.026 176.870 0.150 0.000 1.085 718 L CA 1.567 56.475 54.840 0.114 0.000 0.755 718 L CB -1.000 41.117 42.059 0.096 0.000 0.904 718 L HN 0.550 nan 8.230 nan 0.000 0.435 719 W N 0.655 121.974 121.300 0.032 0.000 2.355 719 W HA -0.179 4.482 4.660 0.000 0.000 0.309 719 W C 2.636 179.273 176.519 0.196 0.000 1.206 719 W CA 1.886 59.303 57.345 0.120 0.000 1.284 719 W CB -0.328 29.130 29.460 -0.002 0.000 1.145 719 W HN 0.051 nan 8.180 nan 0.000 0.502 720 K N 0.100 120.605 120.400 0.174 0.000 2.147 720 K HA -0.143 4.177 4.320 0.000 0.000 0.205 720 K C 1.520 178.310 176.600 0.317 0.000 1.049 720 K CA 0.706 57.155 56.287 0.271 0.000 0.936 720 K CB -0.274 32.264 32.500 0.065 0.000 0.722 720 K HN -0.153 nan 8.250 nan 0.000 0.446 724 S N 1.919 117.643 115.700 0.041 0.000 2.365 724 S HA -0.153 4.317 4.470 0.000 0.000 0.225 724 S C 1.929 176.374 174.600 -0.258 0.000 1.039 724 S CA 2.993 61.117 58.200 -0.127 0.000 1.033 724 S CB -0.513 62.713 63.200 0.044 0.000 0.887 724 S HN 0.400 nan 8.310 nan 0.000 0.447 725 A N -0.002 122.744 122.820 -0.123 0.000 1.902 725 A HA -0.027 4.293 4.320 0.000 0.000 0.217 725 A C 2.045 179.395 177.584 -0.390 0.000 1.181 725 A CA 1.656 53.593 52.037 -0.166 0.000 0.623 725 A CB -1.282 17.728 19.000 0.017 0.000 0.818 725 A HN 0.770 nan 8.150 nan 0.000 0.443 726 Y N 1.321 121.323 120.300 -0.495 0.000 2.070 726 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 726 Y C 2.343 177.691 175.900 -0.919 0.000 1.148 726 Y CA 2.407 60.093 58.100 -0.690 0.000 1.125 726 Y CB -0.584 37.330 38.460 -0.911 0.000 0.975 726 Y HN 0.482 nan 8.280 nan 0.000 0.492 727 N N 0.314 118.308 118.700 -1.177 0.000 2.025 727 N HA -0.262 4.478 4.740 0.000 0.000 0.194 727 N C 1.864 176.970 175.510 -0.673 0.000 1.044 727 N CA 1.835 54.235 53.050 -1.083 0.000 0.851 727 N CB -0.746 37.053 38.487 -1.146 0.000 1.036 727 N HN 0.434 nan 8.380 nan 0.000 0.422 728 L N 0.593 121.493 121.223 -0.538 0.000 2.137 728 L HA -0.133 4.207 4.340 0.000 0.000 0.213 728 L C 1.378 177.999 176.870 -0.415 0.000 1.085 728 L CA 1.787 56.400 54.840 -0.379 0.000 0.760 728 L CB -0.350 41.532 42.059 -0.295 0.000 0.893 728 L HN 0.304 nan 8.230 nan 0.000 0.434 729 E N -0.791 119.040 120.200 -0.616 0.000 2.476 729 E HA 0.121 4.471 4.350 0.000 0.000 0.199 729 E C 0.743 177.053 176.600 -0.483 0.000 1.021 729 E CA 0.749 56.788 56.400 -0.602 0.000 0.907 729 E CB 0.152 29.231 29.700 -1.035 0.000 0.974 729 E HN 0.671 nan 8.360 nan 0.000 0.489 743 R N 1.538 122.074 120.500 0.060 0.000 2.458 743 R HA 0.046 4.386 4.340 0.000 0.000 0.303 743 R C -1.035 175.322 176.300 0.096 0.000 1.013 743 R CA 0.111 56.263 56.100 0.087 0.000 1.026 743 R CB 0.065 30.419 30.300 0.091 0.000 0.948 743 R HN 0.131 nan 8.270 nan 0.000 0.417 744 D N 4.691 125.164 120.400 0.123 0.000 2.313 744 D HA 0.079 4.719 4.640 0.000 0.000 0.239 744 D C 0.530 176.956 176.300 0.209 0.000 1.142 744 D CA -0.266 53.817 54.000 0.138 0.000 0.847 744 D CB 1.039 41.921 40.800 0.136 0.000 1.082 744 D HN 0.541 nan 8.370 nan 0.000 0.480 745 L N 4.396 125.744 121.223 0.209 0.000 2.628 745 L HA 0.177 4.517 4.340 0.000 0.000 0.229 745 L C 0.920 178.051 176.870 0.435 0.000 1.137 745 L CA -0.406 54.629 54.840 0.324 0.000 0.909 745 L CB -0.517 41.693 42.059 0.252 0.000 1.137 745 L HN 0.442 nan 8.230 nan 0.000 0.470 746 F N 0.365 120.370 119.950 0.091 0.000 2.182 746 F HA -0.454 4.073 4.527 0.000 0.000 0.318 746 F C 1.315 177.029 175.800 -0.143 0.000 0.142 746 F CA 1.310 59.301 58.000 -0.016 0.000 0.912 746 F CB -1.017 37.987 39.000 0.007 0.000 4.133 746 F HN -0.072 nan 8.300 nan 0.000 0.138 747 I N 0.916 120.756 120.570 -1.217 0.000 2.657 747 I HA -0.193 3.977 4.170 0.000 0.000 0.261 747 I C 1.732 177.492 176.117 -0.595 0.000 1.212 747 I CA 1.450 62.094 61.300 -1.094 0.000 1.453 747 I CB -0.725 36.102 38.000 -1.956 0.000 1.092 747 I HN 0.365 nan 8.210 nan 0.000 0.452 748 F N 0.235 120.120 119.950 -0.110 0.000 2.802 748 F HA 0.032 4.560 4.527 0.000 0.000 0.300 748 F C 2.191 177.978 175.800 -0.021 0.000 1.168 748 F CA 0.398 58.410 58.000 0.020 0.000 1.433 748 F CB -1.055 38.041 39.000 0.160 0.000 1.115 748 F HN 0.063 nan 8.300 nan 0.000 0.582 749 K N 0.121 120.472 120.400 -0.081 0.000 2.218 749 K HA -0.213 4.108 4.320 0.000 0.000 0.205 749 K C 1.204 177.576 176.600 -0.380 0.000 1.046 749 K CA 1.907 57.997 56.287 -0.328 0.000 0.933 749 K CB -0.314 31.788 32.500 -0.663 0.000 0.728 749 K HN 0.413 nan 8.250 nan 0.000 0.454 750 W N 0.123 121.417 121.300 -0.009 0.000 3.077 750 W HA 0.155 4.815 4.660 0.000 0.000 0.266 750 W C 0.114 176.663 176.519 0.050 0.000 1.300 750 W CA -0.562 56.780 57.345 -0.005 0.000 1.586 750 W CB 0.675 30.095 29.460 -0.068 0.000 1.103 750 W HN -0.024 nan 8.180 nan 0.000 0.652 751 D N -0.382 120.186 120.400 0.280 0.000 2.823 751 D HA 0.078 4.719 4.640 0.000 0.000 0.255 751 D C 0.813 177.267 176.300 0.257 0.000 1.257 751 D CA -0.040 54.112 54.000 0.254 0.000 0.803 751 D CB 0.258 41.217 40.800 0.265 0.000 1.384 751 D HN -0.093 nan 8.370 nan 0.000 0.541 752 K N -0.344 120.164 120.400 0.180 0.000 2.074 752 K HA -0.115 4.205 4.320 0.000 0.000 0.209 752 K C 1.936 178.614 176.600 0.131 0.000 1.048 752 K CA 1.343 57.721 56.287 0.151 0.000 0.926 752 K CB 0.252 32.807 32.500 0.092 0.000 0.713 752 K HN 0.151 nan 8.250 nan 0.000 0.444 753 V N 1.968 121.954 119.914 0.120 0.000 2.255 753 V HA -0.276 3.845 4.120 0.000 0.000 0.247 753 V C 2.270 178.429 176.094 0.109 0.000 1.051 753 V CA 1.768 64.127 62.300 0.097 0.000 1.018 753 V CB -0.615 31.263 31.823 0.092 0.000 0.641 753 V HN 0.276 nan 8.190 nan 0.000 0.445 754 L N -0.732 120.596 121.223 0.175 0.000 2.042 754 L HA -0.211 4.129 4.340 0.000 0.000 0.210 754 L C 2.499 179.434 176.870 0.107 0.000 1.076 754 L CA 1.513 56.486 54.840 0.222 0.000 0.749 754 L CB -0.628 41.654 42.059 0.372 0.000 0.893 754 L HN 0.366 nan 8.230 nan 0.000 0.432 755 L N 0.098 121.380 121.223 0.099 0.000 2.017 755 L HA -0.068 4.272 4.340 0.000 0.000 0.208 755 L C 2.368 179.169 176.870 -0.114 0.000 1.073 755 L CA 2.166 56.901 54.840 -0.174 0.000 0.745 755 L CB -1.098 40.910 42.059 -0.086 0.000 0.894 755 L HN 0.120 nan 8.230 nan 0.000 0.432 756 G N -1.222 107.570 108.800 -0.013 0.000 2.514 756 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 756 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 756 G C 1.441 176.318 174.900 -0.038 0.000 1.198 756 G CA 0.957 46.050 45.100 -0.011 0.000 0.780 756 G HN 0.566 nan 8.290 nan 0.000 0.565 757 Q N -0.782 119.006 119.800 -0.020 0.000 2.077 757 Q HA -0.172 4.169 4.340 0.000 0.000 0.206 757 Q C 2.268 178.234 176.000 -0.057 0.000 0.989 757 Q CA 1.575 57.361 55.803 -0.030 0.000 0.853 757 Q CB -0.374 28.374 28.738 0.017 0.000 0.907 757 Q HN 0.492 nan 8.270 nan 0.000 0.418 758 F N 1.867 121.660 119.950 -0.262 0.000 2.063 758 F HA -0.278 4.250 4.527 0.000 0.000 0.298 758 F C 1.894 177.606 175.800 -0.147 0.000 1.109 758 F CA 1.980 59.794 58.000 -0.310 0.000 1.212 758 F CB -0.184 38.166 39.000 -1.083 0.000 0.973 758 F HN 0.072 nan 8.300 nan 0.000 0.480 759 E N -0.056 120.005 120.200 -0.232 0.000 2.049 759 E HA -0.272 4.078 4.350 0.000 0.000 0.198 759 E C 2.003 178.459 176.600 -0.240 0.000 1.007 759 E CA 1.458 57.721 56.400 -0.228 0.000 0.809 759 E CB -0.345 29.312 29.700 -0.072 0.000 0.749 759 E HN 0.433 nan 8.360 nan 0.000 0.450 760 N N 1.011 119.602 118.700 -0.182 0.000 2.036 760 N HA -0.154 4.586 4.740 0.000 0.000 0.195 760 N C 1.474 176.838 175.510 -0.244 0.000 1.037 760 N CA 1.077 54.023 53.050 -0.175 0.000 0.855 760 N CB -0.589 37.816 38.487 -0.137 0.000 1.033 760 N HN 0.189 nan 8.380 nan 0.000 0.423 761 N N 0.847 119.360 118.700 -0.313 0.000 2.149 761 N HA -0.127 4.613 4.740 0.000 0.000 0.188 761 N C 1.766 177.012 175.510 -0.440 0.000 1.019 761 N CA 0.464 53.222 53.050 -0.487 0.000 0.857 761 N CB -0.466 37.561 38.487 -0.767 0.000 0.997 761 N HN 0.169 nan 8.380 nan 0.000 0.426 762 L N 0.985 122.003 121.223 -0.341 0.000 2.141 762 L HA 0.018 4.358 4.340 0.000 0.000 0.209 762 L C 2.062 178.795 176.870 -0.229 0.000 1.094 762 L CA 1.072 55.735 54.840 -0.294 0.000 0.763 762 L CB -0.560 41.240 42.059 -0.432 0.000 0.908 762 L HN 0.110 nan 8.230 nan 0.000 0.437 763 A N -1.214 121.483 122.820 -0.205 0.000 2.119 763 A HA 0.023 4.343 4.320 0.000 0.000 0.216 763 A C 1.543 179.035 177.584 -0.153 0.000 1.152 763 A CA 0.262 52.210 52.037 -0.147 0.000 0.708 763 A CB -0.274 18.653 19.000 -0.123 0.000 0.805 763 A HN 0.325 nan 8.150 nan 0.000 0.460 767 D N 4.167 124.563 120.400 -0.007 0.000 2.472 767 D HA -0.015 4.626 4.640 0.000 0.000 0.248 767 D C -1.351 175.009 176.300 0.098 0.000 1.174 767 D CA -0.876 53.170 54.000 0.076 0.000 0.883 767 D CB 1.121 42.035 40.800 0.189 0.000 1.149 767 D HN -0.004 nan 8.370 nan 0.000 0.488 768 P HA -0.193 nan 4.420 nan 0.000 0.216 768 P C 0.793 178.122 177.300 0.048 0.000 1.150 768 P CA 1.031 64.156 63.100 0.042 0.000 0.837 768 P CB 0.254 31.967 31.700 0.021 0.000 0.786 769 N N -0.844 117.880 118.700 0.039 0.000 2.080 769 N HA -0.156 4.584 4.740 0.000 0.000 0.189 769 N C 1.905 177.402 175.510 -0.022 0.000 1.036 769 N CA 1.193 54.226 53.050 -0.028 0.000 0.846 769 N CB -0.876 37.545 38.487 -0.110 0.000 1.015 769 N HN 0.262 nan 8.380 nan 0.000 0.423 770 W N 1.677 122.966 121.300 -0.018 0.000 2.317 770 W HA -0.165 4.495 4.660 0.000 0.000 0.318 770 W C 3.012 179.535 176.519 0.007 0.000 1.227 770 W CA 1.507 58.842 57.345 -0.017 0.000 1.269 770 W CB -0.809 28.583 29.460 -0.112 0.000 1.155 770 W HN 0.005 nan 8.180 nan 0.000 0.484 771 S N 0.140 115.975 115.700 0.225 0.000 2.372 771 S HA -0.328 4.143 4.470 0.000 0.000 0.227 771 S C 1.943 176.583 174.600 0.066 0.000 1.044 771 S CA 2.097 60.356 58.200 0.098 0.000 1.050 771 S CB -0.494 62.733 63.200 0.045 0.000 0.901 771 S HN 0.252 nan 8.310 nan 0.000 0.447 772 K N -0.923 119.513 120.400 0.061 0.000 2.097 772 K HA -0.091 4.229 4.320 0.000 0.000 0.205 772 K C 1.942 178.561 176.600 0.032 0.000 1.050 772 K CA 1.397 57.703 56.287 0.031 0.000 0.938 772 K CB -0.339 32.175 32.500 0.024 0.000 0.718 772 K HN 0.464 nan 8.250 nan 0.000 0.442 773 F N 1.053 120.942 119.950 -0.103 0.000 2.134 773 F HA -0.202 4.325 4.527 0.000 0.000 0.299 773 F C 1.723 177.443 175.800 -0.134 0.000 1.097 773 F CA 1.167 59.071 58.000 -0.161 0.000 1.264 773 F CB -0.334 38.490 39.000 -0.293 0.000 1.001 773 F HN -0.224 nan 8.300 nan 0.000 0.479 774 V N 1.099 120.957 119.914 -0.093 0.000 2.237 774 V HA -0.292 3.828 4.120 0.000 0.000 0.245 774 V C 2.514 178.486 176.094 -0.202 0.000 1.046 774 V CA 2.452 64.650 62.300 -0.170 0.000 1.007 774 V CB -0.672 31.145 31.823 -0.011 0.000 0.638 774 V HN 0.269 nan 8.190 nan 0.000 0.445 775 R N -0.691 119.739 120.500 -0.118 0.000 2.115 775 R HA -0.071 4.269 4.340 0.000 0.000 0.226 775 R C 2.297 178.535 176.300 -0.103 0.000 1.100 775 R CA 1.176 57.219 56.100 -0.094 0.000 0.980 775 R CB -0.162 30.105 30.300 -0.055 0.000 0.875 775 R HN 0.597 nan 8.270 nan 0.000 0.445 776 Q N -0.387 119.342 119.800 -0.119 0.000 2.304 776 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 776 Q C 1.197 177.110 176.000 -0.144 0.000 0.936 776 Q CA 0.596 56.341 55.803 -0.097 0.000 0.878 776 Q CB 0.512 29.220 28.738 -0.049 0.000 0.983 776 Q HN 0.254 nan 8.270 nan 0.000 0.516 777 D N 0.347 120.569 120.400 -0.298 0.000 2.162 777 D HA -0.001 4.639 4.640 0.000 0.000 0.205 777 D C 1.925 177.835 176.300 -0.650 0.000 0.964 777 D CA 0.883 54.620 54.000 -0.437 0.000 0.847 777 D CB 0.442 40.853 40.800 -0.649 0.000 0.988 777 D HN 0.153 nan 8.370 nan 0.000 0.480 778 L N -0.275 120.463 121.223 -0.808 0.000 2.185 778 L HA 0.140 4.480 4.340 0.000 0.000 0.198 778 L C 0.519 177.249 176.870 -0.234 0.000 1.079 778 L CA 0.379 54.835 54.840 -0.641 0.000 0.780 778 L CB -0.072 41.620 42.059 -0.613 0.000 0.955 778 L HN -0.117 nan 8.230 nan 0.000 0.462 779 K N 0.000 120.288 120.400 -0.187 0.000 2.780 779 K HA 0.000 4.320 4.320 0.000 0.000 0.191 779 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 779 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 779 K HN 0.000 nan 8.250 nan 0.000 0.543