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 1fnu_1_C DATA FIRST_RESID 601 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 601 Q HA 0.000 nan 4.340 nan 0.000 0.214 601 Q C 0.000 176.126 176.000 0.210 0.000 1.003 601 Q CA 0.000 55.879 55.803 0.126 0.000 1.022 601 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 602 Q N 2.843 122.739 119.800 0.160 0.000 2.431 602 Q HA -0.094 4.246 4.340 -0.000 0.000 0.349 602 Q C -0.941 175.196 176.000 0.228 0.000 1.119 602 Q CA 0.897 56.783 55.803 0.139 0.000 1.065 602 Q CB 0.452 29.238 28.738 0.081 0.000 1.149 602 Q HN 0.472 nan 8.270 nan 0.000 0.403 603 D N 4.932 125.350 120.400 0.029 0.000 2.357 603 D HA 0.202 4.842 4.640 -0.000 0.000 0.242 603 D C -2.115 173.889 176.300 -0.494 0.000 1.153 603 D CA -1.286 52.537 54.000 -0.295 0.000 0.918 603 D CB 0.240 40.828 40.800 -0.353 0.000 1.181 603 D HN 0.464 nan 8.370 nan 0.000 0.435 604 P HA -0.041 nan 4.420 nan 0.000 0.260 604 P C -0.312 176.682 177.300 -0.510 0.000 1.185 604 P CA -0.025 62.498 63.100 -0.962 0.000 0.763 604 P CB 0.381 30.996 31.700 -1.808 0.000 0.776 605 D N 5.267 125.509 120.400 -0.264 0.000 2.399 605 D HA 0.063 4.703 4.640 -0.000 0.000 0.241 605 D C -1.309 174.883 176.300 -0.179 0.000 1.133 605 D CA -1.904 51.992 54.000 -0.172 0.000 0.890 605 D CB 0.489 41.237 40.800 -0.087 0.000 1.201 605 D HN 0.163 nan 8.370 nan 0.000 0.432 606 P HA -0.124 nan 4.420 nan 0.000 0.219 606 P C 0.685 177.953 177.300 -0.052 0.000 1.146 606 P CA 1.101 64.144 63.100 -0.096 0.000 0.808 606 P CB 0.043 31.706 31.700 -0.063 0.000 0.779 607 S N -1.901 113.776 115.700 -0.038 0.000 2.603 607 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 607 S C 1.577 176.181 174.600 0.007 0.000 0.967 607 S CA 0.232 58.430 58.200 -0.004 0.000 0.920 607 S CB -0.694 62.507 63.200 0.001 0.000 0.773 607 S HN 0.229 nan 8.310 nan 0.000 0.529 608 Q N 0.311 120.093 119.800 -0.030 0.000 2.356 608 Q HA 0.385 4.725 4.340 -0.000 0.000 0.205 608 Q C -0.062 175.915 176.000 -0.039 0.000 0.901 608 Q CA 0.004 55.799 55.803 -0.012 0.000 0.938 608 Q CB 0.212 28.937 28.738 -0.022 0.000 1.081 608 Q HN 0.529 nan 8.270 nan 0.000 0.517 609 L N 0.821 122.008 121.223 -0.060 0.000 2.375 609 L HA 0.243 4.582 4.340 -0.000 0.000 0.271 609 L C -0.049 176.884 176.870 0.106 0.000 1.107 609 L CA -0.487 54.335 54.840 -0.031 0.000 0.806 609 L CB 0.697 42.757 42.059 0.001 0.000 1.146 609 L HN 0.183 nan 8.230 nan 0.000 0.447 610 H N 1.820 121.026 119.070 0.226 0.000 2.646 610 H HA 0.238 4.794 4.556 -0.000 0.000 0.325 610 H C -0.373 175.049 175.328 0.156 0.000 1.075 610 H CA -0.676 55.493 56.048 0.202 0.000 1.421 610 H CB 0.752 30.671 29.762 0.262 0.000 1.461 610 H HN 0.373 nan 8.280 nan 0.000 0.525 611 R N 1.569 122.178 120.500 0.183 0.000 2.267 611 R HA -0.006 4.334 4.340 -0.000 0.000 0.319 611 R C 1.164 177.396 176.300 -0.114 0.000 1.067 611 R CA -0.053 56.062 56.100 0.025 0.000 0.936 611 R CB 0.958 31.270 30.300 0.021 0.000 1.006 611 R HN 0.767 nan 8.270 nan 0.000 0.452 612 S N 1.268 116.726 115.700 -0.402 0.000 2.383 612 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 612 S C 1.752 176.199 174.600 -0.255 0.000 1.026 612 S CA 1.396 59.217 58.200 -0.632 0.000 0.981 612 S CB -0.095 62.309 63.200 -1.328 0.000 0.818 612 S HN 0.659 nan 8.310 nan 0.000 0.472 613 S N 1.440 117.040 115.700 -0.166 0.000 2.547 613 S HA 0.184 4.654 4.470 -0.000 0.000 0.235 613 S C 1.472 176.050 174.600 -0.038 0.000 0.980 613 S CA 0.549 58.702 58.200 -0.079 0.000 0.941 613 S CB -0.703 62.463 63.200 -0.057 0.000 0.763 613 S HN 0.584 nan 8.310 nan 0.000 0.532 614 L N 1.087 122.289 121.223 -0.035 0.000 2.607 614 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 614 L C -0.048 176.834 176.870 0.020 0.000 1.123 614 L CA -0.193 54.647 54.840 -0.001 0.000 0.890 614 L CB 0.228 42.292 42.059 0.009 0.000 1.103 614 L HN 0.166 nan 8.230 nan 0.000 0.468 615 V N 1.258 121.180 119.914 0.014 0.000 2.488 615 V HA 0.101 4.221 4.120 -0.000 0.000 0.277 615 V C 0.377 176.545 176.094 0.124 0.000 1.046 615 V CA -0.469 61.873 62.300 0.069 0.000 0.986 615 V CB 1.082 32.926 31.823 0.035 0.000 0.989 615 V HN 0.188 nan 8.190 nan 0.000 0.475 616 K N 4.367 124.874 120.400 0.178 0.000 2.234 616 K HA 0.312 4.632 4.320 -0.000 0.000 0.282 616 K C 0.349 177.093 176.600 0.240 0.000 1.039 616 K CA -0.412 55.970 56.287 0.158 0.000 0.928 616 K CB 0.339 32.906 32.500 0.111 0.000 1.039 616 K HN 0.691 nan 8.250 nan 0.000 0.470 617 N N 1.967 120.775 118.700 0.179 0.000 2.735 617 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 617 N C 0.424 176.151 175.510 0.361 0.000 1.083 617 N CA 0.281 53.454 53.050 0.204 0.000 0.703 617 N CB -0.994 37.545 38.487 0.087 0.000 1.005 617 N HN 0.514 nan 8.380 nan 0.000 0.550 618 L N 1.315 122.714 121.223 0.293 0.000 2.349 618 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 618 L C 2.608 179.621 176.870 0.238 0.000 1.130 618 L CA 1.901 56.893 54.840 0.253 0.000 0.791 618 L CB -0.187 41.979 42.059 0.179 0.000 0.918 618 L HN 0.371 nan 8.230 nan 0.000 0.444 619 Q N -1.301 118.637 119.800 0.231 0.000 2.291 619 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 619 Q C 1.309 177.523 176.000 0.357 0.000 0.976 619 Q CA 1.533 57.468 55.803 0.220 0.000 0.875 619 Q CB -0.938 27.949 28.738 0.248 0.000 0.927 619 Q HN 0.559 nan 8.270 nan 0.000 0.450 620 N N 0.842 119.787 118.700 0.410 0.000 2.381 620 N HA -0.032 4.708 4.740 -0.000 0.000 0.182 620 N C 1.698 177.409 175.510 0.335 0.000 1.025 620 N CA 0.779 54.097 53.050 0.447 0.000 0.888 620 N CB -0.005 38.672 38.487 0.317 0.000 0.965 620 N HN 0.259 nan 8.380 nan 0.000 0.438 621 I N 0.293 120.971 120.570 0.180 0.000 2.286 621 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 621 I C 2.182 178.181 176.117 -0.197 0.000 1.104 621 I CA 0.665 61.881 61.300 -0.140 0.000 1.397 621 I CB -1.296 36.380 38.000 -0.540 0.000 1.072 621 I HN 0.085 nan 8.210 nan 0.000 0.417 622 Y N 1.960 122.109 120.300 -0.251 0.000 2.081 622 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 622 Y C 2.449 178.249 175.900 -0.166 0.000 1.163 622 Y CA 1.753 59.723 58.100 -0.217 0.000 1.135 622 Y CB -0.835 37.442 38.460 -0.304 0.000 0.970 622 Y HN 0.006 nan 8.280 nan 0.000 0.498 623 F N -0.005 119.949 119.950 0.006 0.000 2.202 623 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 623 F C 2.246 177.997 175.800 -0.082 0.000 1.082 623 F CA 1.346 59.307 58.000 -0.064 0.000 1.313 623 F CB -0.804 38.262 39.000 0.109 0.000 1.024 623 F HN 0.103 nan 8.300 nan 0.000 0.495 624 L N -1.832 119.420 121.223 0.049 0.000 2.027 624 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 624 L C 1.850 178.601 176.870 -0.198 0.000 1.074 624 L CA 1.501 56.265 54.840 -0.126 0.000 0.745 624 L CB -0.683 41.191 42.059 -0.307 0.000 0.898 624 L HN 0.138 nan 8.230 nan 0.000 0.433 625 Y N -1.319 119.032 120.300 0.085 0.000 2.462 625 Y HA -0.020 4.530 4.550 -0.000 0.000 0.261 625 Y C 2.322 178.246 175.900 0.040 0.000 1.146 625 Y CA 0.175 58.372 58.100 0.162 0.000 1.283 625 Y CB 0.142 38.676 38.460 0.123 0.000 1.090 625 Y HN 0.123 nan 8.280 nan 0.000 0.526 626 E N 0.670 120.823 120.200 -0.078 0.000 2.140 626 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 626 E C 1.500 178.101 176.600 0.002 0.000 0.973 626 E CA 0.663 56.932 56.400 -0.218 0.000 0.829 626 E CB -0.323 28.826 29.700 -0.919 0.000 0.781 626 E HN 0.213 nan 8.360 nan 0.000 0.466 627 G N 0.255 109.088 108.800 0.055 0.000 2.651 627 G HA2 0.123 4.083 3.960 -0.000 0.000 0.260 627 G HA3 0.123 4.083 3.960 -0.000 0.000 0.260 627 G C -0.432 174.571 174.900 0.173 0.000 1.216 627 G CA -0.414 44.764 45.100 0.130 0.000 0.913 627 G HN 0.099 nan 8.290 nan 0.000 0.535 628 D N 0.798 121.267 120.400 0.114 0.000 2.362 628 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 628 D C -1.432 174.784 176.300 -0.140 0.000 1.132 628 D CA -0.428 53.600 54.000 0.046 0.000 0.907 628 D CB 1.235 42.050 40.800 0.025 0.000 1.195 628 D HN 0.137 nan 8.370 nan 0.000 0.429 629 P HA 0.177 nan 4.420 nan 0.000 0.282 629 P C -0.624 176.433 177.300 -0.404 0.000 1.287 629 P CA -0.537 62.198 63.100 -0.609 0.000 0.792 629 P CB 0.856 31.938 31.700 -1.031 0.000 1.163 630 V N 0.626 120.299 119.914 -0.402 0.000 2.394 630 V HA 0.426 4.546 4.120 -0.000 0.000 0.282 630 V C 0.478 176.294 176.094 -0.463 0.000 1.031 630 V CA -0.018 62.115 62.300 -0.279 0.000 0.881 630 V CB 0.965 32.678 31.823 -0.184 0.000 0.982 630 V HN 0.852 nan 8.190 nan 0.000 0.451 631 T N 1.717 115.947 114.554 -0.541 0.000 2.886 631 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 631 T C -1.010 173.141 174.700 -0.915 0.000 1.012 631 T CA -0.721 61.017 62.100 -0.604 0.000 0.982 631 T CB 1.651 70.208 68.868 -0.518 0.000 1.018 631 T HN 0.635 nan 8.240 nan 0.000 0.451 632 H N 1.669 120.663 119.070 -0.125 0.000 2.865 632 H HA 0.454 5.010 4.556 -0.000 0.000 0.362 632 H C -0.935 174.363 175.328 -0.050 0.000 1.114 632 H CA -0.710 55.290 56.048 -0.079 0.000 1.208 632 H CB 2.219 31.920 29.762 -0.101 0.000 1.727 632 H HN 0.665 nan 8.280 nan 0.000 0.534 633 E N 1.825 122.072 120.200 0.077 0.000 2.158 633 E HA 0.114 4.463 4.350 -0.000 0.000 0.271 633 E C 0.050 176.729 176.600 0.131 0.000 0.911 633 E CA -0.742 55.728 56.400 0.117 0.000 0.767 633 E CB 1.858 31.614 29.700 0.093 0.000 1.120 633 E HN 0.625 nan 8.360 nan 0.000 0.405 634 N N 0.847 119.655 118.700 0.179 0.000 2.746 634 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 634 N C -1.018 174.478 175.510 -0.023 0.000 1.055 634 N CA 0.850 53.857 53.050 -0.071 0.000 0.699 634 N CB -1.268 37.009 38.487 -0.349 0.000 0.919 634 N HN 0.363 nan 8.380 nan 0.000 0.548 635 V N -2.406 117.539 119.914 0.052 0.000 2.994 635 V HA 0.874 4.994 4.120 -0.000 0.000 0.318 635 V C 0.385 176.615 176.094 0.226 0.000 1.085 635 V CA -0.895 61.470 62.300 0.108 0.000 0.998 635 V CB 2.171 34.058 31.823 0.106 0.000 1.063 635 V HN 0.314 nan 8.190 nan 0.000 0.447 636 K N 1.628 122.174 120.400 0.243 0.000 2.378 636 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 636 K C -0.046 176.523 176.600 -0.052 0.000 0.931 636 K CA 0.066 56.458 56.287 0.174 0.000 0.794 636 K CB 2.054 34.587 32.500 0.056 0.000 1.181 636 K HN 1.232 nan 8.250 nan 0.000 0.425 637 S N 1.490 116.956 115.700 -0.390 0.000 2.573 637 S HA 0.094 4.564 4.470 -0.000 0.000 0.277 637 S C 0.934 175.322 174.600 -0.352 0.000 1.346 637 S CA -0.060 57.656 58.200 -0.807 0.000 1.034 637 S CB 0.908 63.682 63.200 -0.711 0.000 0.879 637 S HN 0.709 nan 8.310 nan 0.000 0.528 638 V N -2.570 117.155 119.914 -0.316 0.000 3.556 638 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 638 V C 0.144 176.151 176.094 -0.146 0.000 1.422 638 V CA 0.252 62.452 62.300 -0.168 0.000 1.038 638 V CB -0.415 31.338 31.823 -0.116 0.000 0.850 638 V HN 0.858 nan 8.190 nan 0.000 0.437 639 D N -0.430 119.862 120.400 -0.180 0.000 2.865 639 D HA 0.350 4.990 4.640 -0.000 0.000 0.343 639 D C -1.771 174.443 176.300 -0.142 0.000 1.372 639 D CA -0.004 53.917 54.000 -0.132 0.000 0.862 639 D CB 1.825 42.565 40.800 -0.100 0.000 1.425 639 D HN 0.467 nan 8.370 nan 0.000 0.501 640 Q N 0.365 120.098 119.800 -0.111 0.000 2.472 640 Q HA 0.374 4.714 4.340 -0.000 0.000 0.281 640 Q C -1.203 174.735 176.000 -0.104 0.000 0.997 640 Q CA -0.650 55.084 55.803 -0.116 0.000 0.828 640 Q CB 1.751 30.422 28.738 -0.112 0.000 1.443 640 Q HN 0.374 nan 8.270 nan 0.000 0.390 641 L N 2.008 123.159 121.223 -0.120 0.000 2.187 641 L HA 0.423 4.763 4.340 -0.000 0.000 0.197 641 L C -0.035 176.767 176.870 -0.113 0.000 1.090 641 L CA 1.109 55.884 54.840 -0.108 0.000 0.781 641 L CB 0.210 42.204 42.059 -0.109 0.000 0.956 641 L HN 0.722 nan 8.230 nan 0.000 0.463 642 L N -1.078 120.044 121.223 -0.168 0.000 2.332 642 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 642 L C 1.593 178.342 176.870 -0.203 0.000 1.016 642 L CA -0.470 54.272 54.840 -0.164 0.000 0.809 642 L CB 1.424 43.381 42.059 -0.171 0.000 1.280 642 L HN -0.063 nan 8.230 nan 0.000 0.447 643 S N -0.811 114.845 115.700 -0.072 0.000 2.442 643 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 643 S C 1.321 175.914 174.600 -0.011 0.000 1.007 643 S CA 1.018 59.208 58.200 -0.016 0.000 0.965 643 S CB -0.392 62.841 63.200 0.056 0.000 0.773 643 S HN 0.706 nan 8.310 nan 0.000 0.504 644 H N 0.895 119.978 119.070 0.022 0.000 2.529 644 H HA 0.323 4.878 4.556 -0.000 0.000 0.277 644 H C -0.393 174.964 175.328 0.048 0.000 1.004 644 H CA -0.015 56.057 56.048 0.041 0.000 1.167 644 H CB -0.384 29.407 29.762 0.048 0.000 1.445 644 H HN 0.485 nan 8.280 nan 0.000 0.554 645 D N 0.431 120.628 120.400 -0.339 0.000 2.497 645 D HA 0.592 5.232 4.640 -0.000 0.000 0.243 645 D C -0.628 175.610 176.300 -0.103 0.000 1.039 645 D CA -0.905 52.978 54.000 -0.194 0.000 1.052 645 D CB 1.862 42.503 40.800 -0.264 0.000 1.344 645 D HN 0.098 nan 8.370 nan 0.000 0.553 646 L N -0.342 120.844 121.223 -0.061 0.000 2.445 646 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 646 L C -1.070 175.741 176.870 -0.098 0.000 0.974 646 L CA -0.970 53.815 54.840 -0.092 0.000 0.822 646 L CB 2.145 44.196 42.059 -0.014 0.000 1.339 646 L HN 0.435 nan 8.230 nan 0.000 0.409 647 I N 1.944 122.386 120.570 -0.214 0.000 2.406 647 I HA 0.388 4.557 4.170 -0.000 0.000 0.290 647 I C -1.208 174.713 176.117 -0.327 0.000 0.999 647 I CA -0.475 60.729 61.300 -0.161 0.000 1.124 647 I CB 1.580 39.507 38.000 -0.122 0.000 1.289 647 I HN 0.352 nan 8.210 nan 0.000 0.441 648 Y N 3.652 123.901 120.300 -0.084 0.000 2.409 648 Y HA 0.279 4.829 4.550 -0.000 0.000 0.339 648 Y C 0.390 176.237 175.900 -0.088 0.000 1.033 648 Y CA -0.866 57.180 58.100 -0.089 0.000 1.094 648 Y CB 1.251 39.641 38.460 -0.117 0.000 1.210 648 Y HN 0.453 nan 8.280 nan 0.000 0.456 649 N N 2.860 121.585 118.700 0.041 0.000 3.034 649 N HA 0.356 5.095 4.740 -0.000 0.000 0.265 649 N C -1.528 173.971 175.510 -0.018 0.000 1.166 649 N CA -0.215 52.839 53.050 0.007 0.000 1.081 649 N CB -0.127 38.353 38.487 -0.013 0.000 1.378 649 N HN 0.453 nan 8.380 nan 0.000 0.520 650 V N -1.305 118.582 119.914 -0.045 0.000 3.040 650 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 650 V C -0.023 176.044 176.094 -0.045 0.000 1.115 650 V CA -0.865 61.320 62.300 -0.192 0.000 0.998 650 V CB 1.697 33.078 31.823 -0.738 0.000 1.042 650 V HN 0.216 nan 8.190 nan 0.000 0.433 651 S N -0.064 115.571 115.700 -0.109 0.000 2.599 651 S HA 1.010 5.480 4.470 -0.000 0.000 0.294 651 S C -0.029 174.253 174.600 -0.529 0.000 1.094 651 S CA 0.040 58.039 58.200 -0.335 0.000 0.931 651 S CB 1.828 64.909 63.200 -0.198 0.000 1.093 651 S HN 1.666 nan 8.310 nan 0.000 0.488 652 G N 0.860 109.007 108.800 -1.087 0.000 2.608 652 G HA2 0.533 4.492 3.960 -0.000 0.000 0.291 652 G HA3 0.533 4.492 3.960 -0.000 0.000 0.291 652 G C -2.524 172.088 174.900 -0.480 0.000 1.425 652 G CA -0.969 43.710 45.100 -0.701 0.000 0.787 652 G HN 0.420 nan 8.290 nan 0.000 0.484 653 P HA -0.165 nan 4.420 nan 0.000 0.217 653 P C 0.637 177.883 177.300 -0.091 0.000 1.158 653 P CA 1.358 64.398 63.100 -0.099 0.000 0.887 653 P CB 0.174 31.861 31.700 -0.022 0.000 0.792 654 N N -1.690 117.005 118.700 -0.009 0.000 2.238 654 N HA 0.100 4.840 4.740 -0.000 0.000 0.222 654 N C 0.107 175.699 175.510 0.136 0.000 1.133 654 N CA -0.035 53.008 53.050 -0.012 0.000 0.854 654 N CB 0.345 38.715 38.487 -0.195 0.000 1.041 654 N HN 0.416 nan 8.380 nan 0.000 0.510 655 Y N -1.260 119.084 120.300 0.074 0.000 2.670 655 Y HA 0.511 5.060 4.550 -0.000 0.000 0.334 655 Y C -1.005 174.916 175.900 0.035 0.000 1.185 655 Y CA -1.334 56.814 58.100 0.081 0.000 1.053 655 Y CB 0.642 39.187 38.460 0.141 0.000 1.298 655 Y HN -0.168 nan 8.280 nan 0.000 0.459 656 D N -1.369 119.123 120.400 0.153 0.000 2.563 656 D HA 0.255 4.895 4.640 -0.000 0.000 0.256 656 D C -0.869 175.506 176.300 0.126 0.000 1.400 656 D CA -0.323 53.708 54.000 0.051 0.000 0.800 656 D CB 0.590 41.378 40.800 -0.020 0.000 1.145 656 D HN 0.282 nan 8.370 nan 0.000 0.501 657 K N 0.713 121.245 120.400 0.220 0.000 2.513 657 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 657 K C -1.822 174.825 176.600 0.078 0.000 0.939 657 K CA -0.747 55.607 56.287 0.112 0.000 0.793 657 K CB 2.890 35.422 32.500 0.052 0.000 1.241 657 K HN 0.115 nan 8.250 nan 0.000 0.431 658 L N 1.479 122.708 121.223 0.010 0.000 2.408 658 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 658 L C -1.068 175.768 176.870 -0.056 0.000 0.986 658 L CA -0.308 54.457 54.840 -0.126 0.000 0.820 658 L CB 1.719 43.677 42.059 -0.168 0.000 1.303 658 L HN 0.554 nan 8.230 nan 0.000 0.411 659 K N 2.395 122.709 120.400 -0.144 0.000 2.270 659 K HA 0.604 4.924 4.320 -0.000 0.000 0.255 659 K C -1.284 175.237 176.600 -0.133 0.000 0.936 659 K CA -0.450 55.776 56.287 -0.102 0.000 0.809 659 K CB 1.753 34.170 32.500 -0.138 0.000 1.131 659 K HN 0.723 nan 8.250 nan 0.000 0.427 660 T N 2.477 117.003 114.554 -0.048 0.000 2.807 660 T HA 0.280 4.630 4.350 -0.000 0.000 0.279 660 T C -1.045 173.625 174.700 -0.050 0.000 0.993 660 T CA -0.598 61.463 62.100 -0.066 0.000 0.970 660 T CB 0.914 69.775 68.868 -0.011 0.000 0.950 660 T HN 0.600 nan 8.240 nan 0.000 0.441 661 E N 4.198 124.349 120.200 -0.082 0.000 2.167 661 E HA 0.422 4.772 4.350 -0.000 0.000 0.284 661 E C -0.287 176.430 176.600 0.195 0.000 1.016 661 E CA -0.430 56.010 56.400 0.067 0.000 0.817 661 E CB 1.401 31.186 29.700 0.141 0.000 1.080 661 E HN 0.545 nan 8.360 nan 0.000 0.397 662 L N 2.418 123.764 121.223 0.205 0.000 2.440 662 L HA 0.269 4.609 4.340 -0.000 0.000 0.262 662 L C 1.849 178.853 176.870 0.225 0.000 1.072 662 L CA -0.522 54.442 54.840 0.207 0.000 0.798 662 L CB 0.493 42.671 42.059 0.199 0.000 1.307 662 L HN 0.515 nan 8.230 nan 0.000 0.475 663 K N 0.130 120.632 120.400 0.170 0.000 2.020 663 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 663 K C -0.029 176.632 176.600 0.103 0.000 1.050 663 K CA 1.945 58.302 56.287 0.116 0.000 0.929 663 K CB 0.088 32.638 32.500 0.084 0.000 0.714 663 K HN 0.819 nan 8.250 nan 0.000 0.443 664 N N -3.082 115.695 118.700 0.129 0.000 3.277 664 N HA -0.061 4.679 4.740 -0.000 0.000 0.278 664 N C 0.132 175.727 175.510 0.142 0.000 1.544 664 N CA -0.621 52.500 53.050 0.118 0.000 0.869 664 N CB 0.464 38.985 38.487 0.057 0.000 1.584 664 N HN -0.006 nan 8.380 nan 0.000 0.564 665 Q N -0.493 119.376 119.800 0.115 0.000 2.124 665 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 665 Q C 0.439 176.474 176.000 0.059 0.000 0.977 665 Q CA 1.742 57.598 55.803 0.089 0.000 0.850 665 Q CB -0.362 28.415 28.738 0.064 0.000 0.901 665 Q HN 0.650 nan 8.270 nan 0.000 0.429 666 E N 1.115 121.342 120.200 0.046 0.000 2.049 666 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 666 E C 1.926 178.537 176.600 0.019 0.000 1.007 666 E CA 2.060 58.472 56.400 0.020 0.000 0.809 666 E CB -0.244 29.463 29.700 0.011 0.000 0.749 666 E HN 0.502 nan 8.360 nan 0.000 0.450 667 M N -0.320 119.316 119.600 0.059 0.000 2.200 667 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 667 M C 2.041 178.440 176.300 0.165 0.000 1.066 667 M CA 1.602 56.959 55.300 0.094 0.000 1.127 667 M CB 0.073 32.775 32.600 0.170 0.000 1.379 667 M HN 0.168 nan 8.290 nan 0.000 0.420 668 A N 0.021 122.932 122.820 0.153 0.000 1.930 668 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 668 A C 2.179 179.825 177.584 0.104 0.000 1.175 668 A CA 2.046 54.178 52.037 0.158 0.000 0.627 668 A CB -1.330 17.724 19.000 0.089 0.000 0.815 668 A HN 0.689 nan 8.150 nan 0.000 0.443 669 T N -2.075 112.507 114.554 0.046 0.000 2.995 669 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 669 T C 1.809 176.496 174.700 -0.022 0.000 1.091 669 T CA 1.067 63.175 62.100 0.012 0.000 1.128 669 T CB -0.441 68.424 68.868 -0.004 0.000 0.891 669 T HN 0.321 nan 8.240 nan 0.000 0.492 670 L N -0.922 120.254 121.223 -0.078 0.000 2.046 670 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 670 L C 1.739 178.427 176.870 -0.303 0.000 1.077 670 L CA 1.719 56.410 54.840 -0.248 0.000 0.747 670 L CB -0.248 41.546 42.059 -0.442 0.000 0.896 670 L HN 0.252 nan 8.230 nan 0.000 0.432 671 F N -0.591 119.384 119.950 0.042 0.000 2.746 671 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 671 F C 2.188 178.019 175.800 0.052 0.000 1.113 671 F CA 0.095 58.133 58.000 0.062 0.000 1.367 671 F CB -0.268 38.790 39.000 0.095 0.000 1.111 671 F HN -0.051 nan 8.300 nan 0.000 0.590 672 K N 0.565 121.067 120.400 0.170 0.000 2.097 672 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 672 K C 0.480 177.103 176.600 0.039 0.000 1.052 672 K CA 2.291 58.618 56.287 0.066 0.000 0.932 672 K CB -0.128 32.381 32.500 0.015 0.000 0.716 672 K HN 0.133 nan 8.250 nan 0.000 0.455 673 D N 0.000 120.429 120.400 0.049 0.000 2.462 673 D HA 0.097 4.736 4.640 -0.000 0.000 0.221 673 D C -0.468 175.870 176.300 0.063 0.000 1.173 673 D CA 0.160 54.180 54.000 0.032 0.000 0.831 673 D CB 0.609 41.415 40.800 0.009 0.000 1.001 673 D HN 0.186 nan 8.370 nan 0.000 0.499 674 K N 0.728 121.202 120.400 0.124 0.000 2.123 674 K HA 0.323 4.643 4.320 -0.000 0.000 0.248 674 K C 0.065 176.766 176.600 0.168 0.000 0.969 674 K CA -0.740 55.636 56.287 0.148 0.000 0.882 674 K CB 1.385 34.007 32.500 0.204 0.000 1.080 674 K HN -0.193 nan 8.250 nan 0.000 0.441 675 N N 1.793 120.570 118.700 0.129 0.000 2.422 675 N HA 0.160 4.900 4.740 -0.000 0.000 0.264 675 N C -0.401 175.206 175.510 0.161 0.000 1.063 675 N CA -0.204 52.907 53.050 0.103 0.000 0.959 675 N CB 1.283 39.767 38.487 -0.005 0.000 1.087 675 N HN 0.357 nan 8.380 nan 0.000 0.483 676 V N -0.873 119.134 119.914 0.155 0.000 3.158 676 V HA 0.635 4.755 4.120 -0.000 0.000 0.315 676 V C -0.651 175.491 176.094 0.080 0.000 1.148 676 V CA -0.957 61.414 62.300 0.118 0.000 1.042 676 V CB 2.451 34.286 31.823 0.020 0.000 1.101 676 V HN 0.300 nan 8.190 nan 0.000 0.448 677 D N 1.041 121.463 120.400 0.037 0.000 2.248 677 D HA 0.668 5.308 4.640 -0.000 0.000 0.246 677 D C -0.744 175.508 176.300 -0.081 0.000 1.027 677 D CA 0.027 54.038 54.000 0.019 0.000 0.853 677 D CB 2.311 43.136 40.800 0.042 0.000 1.243 677 D HN 0.627 nan 8.370 nan 0.000 0.462 678 I N 1.845 122.357 120.570 -0.097 0.000 2.406 678 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 678 I C -1.236 174.821 176.117 -0.099 0.000 0.999 678 I CA -0.940 60.274 61.300 -0.143 0.000 1.124 678 I CB 1.606 39.481 38.000 -0.208 0.000 1.289 678 I HN 0.225 nan 8.210 nan 0.000 0.441 679 Y N 5.268 125.480 120.300 -0.146 0.000 2.373 679 Y HA 0.713 5.263 4.550 -0.000 0.000 0.327 679 Y C -0.236 175.565 175.900 -0.165 0.000 1.036 679 Y CA -0.693 57.323 58.100 -0.140 0.000 1.265 679 Y CB 1.590 39.992 38.460 -0.098 0.000 1.108 679 Y HN 0.577 nan 8.280 nan 0.000 0.471 680 G N 2.578 111.266 108.800 -0.185 0.000 2.672 680 G HA2 0.550 4.510 3.960 -0.000 0.000 0.292 680 G HA3 0.550 4.510 3.960 -0.000 0.000 0.292 680 G C -2.073 172.732 174.900 -0.159 0.000 1.375 680 G CA -0.881 44.156 45.100 -0.105 0.000 0.890 680 G HN 0.327 nan 8.290 nan 0.000 0.476 681 V N 2.127 122.015 119.914 -0.044 0.000 2.333 681 V HA 0.358 4.478 4.120 -0.000 0.000 0.274 681 V C 0.172 176.277 176.094 0.018 0.000 1.028 681 V CA -0.703 61.582 62.300 -0.024 0.000 0.851 681 V CB 0.810 32.723 31.823 0.149 0.000 1.000 681 V HN 0.837 nan 8.190 nan 0.000 0.456 682 E N 6.209 126.351 120.200 -0.096 0.000 2.250 682 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 682 E C -1.443 175.077 176.600 -0.133 0.000 1.018 682 E CA -0.489 55.804 56.400 -0.177 0.000 0.873 682 E CB 2.310 31.761 29.700 -0.414 0.000 1.134 682 E HN 0.600 nan 8.360 nan 0.000 0.403 683 Y N -0.788 119.280 120.300 -0.388 0.000 2.581 683 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 683 Y C -0.694 174.847 175.900 -0.598 0.000 1.036 683 Y CA -1.121 56.780 58.100 -0.332 0.000 1.042 683 Y CB 0.854 39.277 38.460 -0.062 0.000 1.289 683 Y HN 0.394 nan 8.280 nan 0.000 0.471 684 Y N -1.015 119.305 120.300 0.034 0.000 2.589 684 Y HA 0.187 4.737 4.550 -0.000 0.000 0.271 684 Y C 0.912 176.853 175.900 0.068 0.000 1.107 684 Y CA 0.075 58.151 58.100 -0.041 0.000 1.273 684 Y CB 0.033 38.492 38.460 -0.002 0.000 1.266 684 Y HN 0.752 nan 8.280 nan 0.000 0.504 685 H N 2.780 121.991 119.070 0.235 0.000 2.899 685 H HA 0.153 4.709 4.556 -0.000 0.000 0.303 685 H C 0.457 175.900 175.328 0.191 0.000 1.042 685 H CA 0.442 56.580 56.048 0.151 0.000 1.479 685 H CB 0.213 30.041 29.762 0.110 0.000 1.493 685 H HN 0.432 nan 8.280 nan 0.000 0.534 686 L N 3.167 124.218 121.223 -0.286 0.000 4.351 686 L HA -0.260 4.079 4.340 -0.000 0.000 0.410 686 L C 0.327 177.212 176.870 0.025 0.000 1.150 686 L CA 0.155 54.846 54.840 -0.249 0.000 0.961 686 L CB -2.288 39.574 42.059 -0.328 0.000 2.130 686 L HN 0.560 nan 8.230 nan 0.000 0.787 687 c N 1.115 119.694 118.600 -0.035 0.000 2.325 687 c HA 0.579 5.148 4.570 -0.000 0.000 0.347 687 c C 0.121 174.193 174.090 -0.030 0.000 1.263 687 c CA -0.226 56.027 56.329 -0.127 0.000 1.806 687 c CB -0.133 42.137 42.510 -0.401 0.000 2.405 687 c HN 0.212 nan 8.230 nan 0.000 0.537 688 Y N 5.203 125.464 120.300 -0.065 0.000 2.350 688 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 688 Y C 0.341 176.202 175.900 -0.065 0.000 0.961 688 Y CA -0.432 57.643 58.100 -0.042 0.000 1.100 688 Y CB 1.855 40.307 38.460 -0.013 0.000 1.179 688 Y HN 0.756 nan 8.280 nan 0.000 0.454 689 L N 1.552 122.853 121.223 0.131 0.000 2.753 689 L HA 0.500 4.840 4.340 -0.000 0.000 0.238 689 L C -0.632 176.242 176.870 0.008 0.000 1.028 689 L CA 0.332 55.185 54.840 0.021 0.000 0.966 689 L CB 1.086 43.137 42.059 -0.014 0.000 1.681 689 L HN 0.636 nan 8.230 nan 0.000 0.511 690 C N 0.160 119.483 119.300 0.039 0.000 3.082 690 C HA 0.255 4.715 4.460 -0.000 0.000 0.324 690 C C 1.314 176.335 174.990 0.052 0.000 1.210 690 C CA -0.185 58.846 59.018 0.021 0.000 1.366 690 C CB 1.814 29.557 27.740 0.006 0.000 1.756 690 C HN 0.702 nan 8.230 nan 0.000 0.485 691 E N 1.942 122.162 120.200 0.033 0.000 2.204 691 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 691 E C 0.562 177.187 176.600 0.041 0.000 0.990 691 E CA 1.437 57.865 56.400 0.047 0.000 0.821 691 E CB -0.095 29.618 29.700 0.021 0.000 0.750 691 E HN 0.691 nan 8.360 nan 0.000 0.477 692 N N 0.854 119.569 118.700 0.026 0.000 2.299 692 N HA 0.126 4.866 4.740 -0.000 0.000 0.187 692 N C -0.161 175.362 175.510 0.023 0.000 1.099 692 N CA 0.572 53.634 53.050 0.020 0.000 0.867 692 N CB 0.839 39.332 38.487 0.009 0.000 0.974 692 N HN 0.175 nan 8.380 nan 0.000 0.477 693 A N 0.941 123.779 122.820 0.030 0.000 2.320 693 A HA 0.258 4.578 4.320 -0.000 0.000 0.287 693 A C 0.791 178.397 177.584 0.037 0.000 1.181 693 A CA -0.263 51.793 52.037 0.032 0.000 0.831 693 A CB 0.656 19.676 19.000 0.033 0.000 1.102 693 A HN 0.100 nan 8.150 nan 0.000 0.513 694 E N 1.552 121.771 120.200 0.031 0.000 2.498 694 E HA 0.058 4.408 4.350 -0.000 0.000 0.203 694 E C -0.233 176.389 176.600 0.036 0.000 1.013 694 E CA 0.183 56.599 56.400 0.027 0.000 0.927 694 E CB 0.480 30.189 29.700 0.014 0.000 1.012 694 E HN 0.664 nan 8.360 nan 0.000 0.482 695 R N 0.996 121.530 120.500 0.056 0.000 2.653 695 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 695 R C -0.734 175.663 176.300 0.161 0.000 1.603 695 R CA -0.124 56.033 56.100 0.094 0.000 1.671 695 R CB 1.352 31.689 30.300 0.061 0.000 1.300 695 R HN -0.143 nan 8.270 nan 0.000 0.668 696 S N 0.751 116.538 115.700 0.145 0.000 2.608 696 S HA 0.809 5.279 4.470 -0.000 0.000 0.291 696 S C -0.317 174.312 174.600 0.049 0.000 1.146 696 S CA -0.622 57.630 58.200 0.086 0.000 1.043 696 S CB 1.939 65.143 63.200 0.008 0.000 1.037 696 S HN 0.549 nan 8.310 nan 0.000 0.520 697 A N 0.757 123.443 122.820 -0.224 0.000 2.498 697 A HA 0.794 5.113 4.320 -0.000 0.000 0.298 697 A C -0.993 176.209 177.584 -0.637 0.000 1.075 697 A CA -0.569 51.095 52.037 -0.622 0.000 0.714 697 A CB 0.988 19.391 19.000 -0.994 0.000 1.299 697 A HN 0.833 nan 8.150 nan 0.000 0.407 698 c N 0.912 119.000 118.600 -0.854 0.000 2.898 698 c HA 0.874 5.444 4.570 -0.000 0.000 0.304 698 c C -0.314 173.400 174.090 -0.626 0.000 1.237 698 c CA -0.401 55.454 56.329 -0.790 0.000 1.529 698 c CB 1.039 42.912 42.510 -1.062 0.000 2.021 698 c HN 0.914 nan 8.230 nan 0.000 0.474 699 I N -1.056 119.311 120.570 -0.339 0.000 3.279 699 I HA 0.714 4.883 4.170 -0.000 0.000 0.315 699 I C -1.988 174.026 176.117 -0.171 0.000 1.187 699 I CA -0.880 60.363 61.300 -0.094 0.000 0.953 699 I CB 1.868 39.815 38.000 -0.088 0.000 1.279 699 I HN 0.563 nan 8.210 nan 0.000 0.465 700 Y N 1.241 121.642 120.300 0.169 0.000 2.429 700 Y HA 0.688 5.238 4.550 -0.000 0.000 0.342 700 Y C 1.140 177.104 175.900 0.107 0.000 1.004 700 Y CA 0.616 58.804 58.100 0.147 0.000 1.075 700 Y CB 1.608 40.159 38.460 0.151 0.000 1.214 700 Y HN 1.075 nan 8.280 nan 0.000 0.455 701 G N 1.612 110.537 108.800 0.208 0.000 2.627 701 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.312 701 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.312 701 G C 1.039 175.938 174.900 -0.001 0.000 1.299 701 G CA 0.624 45.782 45.100 0.097 0.000 0.989 701 G HN 1.999 nan 8.290 nan 0.000 0.547 702 G N -3.200 105.578 108.800 -0.037 0.000 2.148 702 G HA2 0.100 4.060 3.960 -0.000 0.000 0.254 702 G HA3 0.100 4.060 3.960 -0.000 0.000 0.254 702 G C 0.249 175.073 174.900 -0.126 0.000 0.981 702 G CA 0.986 46.045 45.100 -0.069 0.000 0.670 702 G HN 1.845 nan 8.290 nan 0.000 0.528 703 V N 1.536 121.317 119.914 -0.222 0.000 2.417 703 V HA 0.800 4.920 4.120 -0.000 0.000 0.291 703 V C 0.483 176.315 176.094 -0.436 0.000 1.024 703 V CA 0.172 62.229 62.300 -0.406 0.000 0.861 703 V CB 1.644 33.041 31.823 -0.710 0.000 0.985 703 V HN 0.778 nan 8.190 nan 0.000 0.436 704 T N 0.967 115.365 114.554 -0.261 0.000 2.900 704 T HA 0.490 4.839 4.350 -0.000 0.000 0.295 704 T C -0.453 174.280 174.700 0.055 0.000 1.044 704 T CA -0.991 61.070 62.100 -0.066 0.000 0.995 704 T CB 1.475 70.345 68.868 0.004 0.000 1.072 704 T HN 0.415 nan 8.240 nan 0.000 0.473 705 N N 1.893 120.734 118.700 0.235 0.000 2.458 705 N HA 0.015 4.755 4.740 -0.000 0.000 0.258 705 N C 1.087 176.714 175.510 0.196 0.000 1.219 705 N CA -0.151 53.054 53.050 0.258 0.000 0.902 705 N CB 0.584 39.223 38.487 0.254 0.000 1.076 705 N HN 0.740 nan 8.380 nan 0.000 0.455 706 H N 2.156 121.278 119.070 0.087 0.000 2.276 706 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 706 H C -0.115 175.251 175.328 0.064 0.000 1.073 706 H CA 0.944 57.029 56.048 0.061 0.000 1.311 706 H CB 0.282 30.070 29.762 0.045 0.000 1.379 706 H HN 0.673 nan 8.280 nan 0.000 0.494 707 E N 1.088 121.548 120.200 0.432 0.000 2.585 707 E HA 0.029 4.379 4.350 -0.000 0.000 0.252 707 E C 0.788 177.482 176.600 0.157 0.000 0.981 707 E CA 0.850 57.441 56.400 0.319 0.000 0.943 707 E CB -0.016 29.799 29.700 0.193 0.000 0.923 707 E HN 0.637 nan 8.360 nan 0.000 0.486 708 G N 3.890 112.759 108.800 0.115 0.000 2.162 708 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 708 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 708 G C 0.686 175.617 174.900 0.051 0.000 0.976 708 G CA 0.488 45.633 45.100 0.075 0.000 0.655 708 G HN 0.604 nan 8.290 nan 0.000 0.533 709 N N -0.551 118.167 118.700 0.031 0.000 2.205 709 N HA 0.125 4.865 4.740 -0.000 0.000 0.201 709 N C 0.516 176.043 175.510 0.029 0.000 1.128 709 N CA 0.036 53.099 53.050 0.021 0.000 0.867 709 N CB 0.090 38.587 38.487 0.017 0.000 0.996 709 N HN 0.590 nan 8.380 nan 0.000 0.503 710 H N 0.370 119.380 119.070 -0.099 0.000 2.646 710 H HA 0.345 4.901 4.556 -0.000 0.000 0.325 710 H C -0.383 174.920 175.328 -0.041 0.000 1.075 710 H CA 0.041 56.036 56.048 -0.089 0.000 1.421 710 H CB 0.381 30.072 29.762 -0.120 0.000 1.461 710 H HN 0.018 nan 8.280 nan 0.000 0.525 711 L N 4.917 125.855 121.223 -0.476 0.000 2.343 711 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 711 L C 1.293 177.841 176.870 -0.537 0.000 1.056 711 L CA -0.306 54.324 54.840 -0.350 0.000 0.804 711 L CB 1.498 43.428 42.059 -0.215 0.000 1.203 711 L HN 0.808 nan 8.230 nan 0.000 0.440 712 E N 2.622 122.665 120.200 -0.262 0.000 2.299 712 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 712 E C -0.270 176.257 176.600 -0.120 0.000 0.998 712 E CA 0.717 57.018 56.400 -0.166 0.000 0.851 712 E CB 0.328 29.993 29.700 -0.058 0.000 0.795 712 E HN 0.422 nan 8.360 nan 0.000 0.492 713 I N 1.289 121.788 120.570 -0.118 0.000 2.582 713 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 713 I C -2.569 173.498 176.117 -0.083 0.000 1.066 713 I CA -2.850 58.408 61.300 -0.071 0.000 1.053 713 I CB 2.166 40.138 38.000 -0.046 0.000 1.241 713 I HN -0.285 nan 8.210 nan 0.000 0.421 714 P HA 0.087 nan 4.420 nan 0.000 0.268 714 P C -0.998 176.276 177.300 -0.043 0.000 1.205 714 P CA -0.399 62.673 63.100 -0.047 0.000 0.771 714 P CB 0.506 32.196 31.700 -0.015 0.000 0.858 715 K N 3.250 123.623 120.400 -0.045 0.000 2.248 715 K HA 0.209 4.529 4.320 -0.000 0.000 0.281 715 K C -0.275 176.300 176.600 -0.041 0.000 1.054 715 K CA -0.238 56.024 56.287 -0.042 0.000 0.903 715 K CB 0.267 32.741 32.500 -0.042 0.000 1.077 715 K HN 0.215 nan 8.250 nan 0.000 0.474 716 K N 4.481 124.855 120.400 -0.044 0.000 2.270 716 K HA 0.308 4.627 4.320 -0.000 0.000 0.276 716 K C -0.141 176.413 176.600 -0.077 0.000 1.023 716 K CA -0.266 55.986 56.287 -0.058 0.000 0.955 716 K CB 0.763 33.228 32.500 -0.058 0.000 0.975 716 K HN 0.558 nan 8.250 nan 0.000 0.471 717 I N 2.470 122.976 120.570 -0.106 0.000 2.465 717 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 717 I C -0.246 175.746 176.117 -0.209 0.000 1.014 717 I CA -1.259 59.965 61.300 -0.127 0.000 1.093 717 I CB 2.086 40.025 38.000 -0.101 0.000 1.267 717 I HN 0.193 nan 8.210 nan 0.000 0.431 718 V N 6.602 126.392 119.914 -0.207 0.000 2.583 718 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 718 V C 0.077 175.949 176.094 -0.369 0.000 1.051 718 V CA -0.435 61.706 62.300 -0.265 0.000 1.010 718 V CB 1.444 33.157 31.823 -0.184 0.000 0.988 718 V HN 0.401 nan 8.190 nan 0.000 0.478 719 V N 5.341 124.919 119.914 -0.561 0.000 2.407 719 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 719 V C 0.081 175.903 176.094 -0.453 0.000 1.018 719 V CA -0.942 60.980 62.300 -0.630 0.000 0.842 719 V CB 1.542 32.692 31.823 -1.122 0.000 0.996 719 V HN 0.827 nan 8.190 nan 0.000 0.426 720 K N 3.503 123.704 120.400 -0.332 0.000 2.276 720 K HA 0.639 4.959 4.320 -0.000 0.000 0.283 720 K C -0.832 175.600 176.600 -0.279 0.000 1.044 720 K CA -0.298 55.834 56.287 -0.258 0.000 0.944 720 K CB 1.702 34.058 32.500 -0.240 0.000 1.012 720 K HN 0.451 nan 8.250 nan 0.000 0.472 721 V N 2.101 121.902 119.914 -0.188 0.000 2.604 721 V HA 0.318 4.438 4.120 -0.000 0.000 0.305 721 V C -0.546 175.412 176.094 -0.228 0.000 1.043 721 V CA -0.775 61.401 62.300 -0.207 0.000 0.888 721 V CB 2.027 33.842 31.823 -0.013 0.000 0.995 721 V HN 0.745 nan 8.190 nan 0.000 0.429 722 S N 4.847 120.350 115.700 -0.329 0.000 2.513 722 S HA 0.768 5.238 4.470 -0.000 0.000 0.299 722 S C -0.679 173.843 174.600 -0.130 0.000 1.087 722 S CA -0.507 57.569 58.200 -0.207 0.000 1.012 722 S CB 1.612 64.699 63.200 -0.188 0.000 1.044 722 S HN 0.536 nan 8.310 nan 0.000 0.485 723 I N 1.826 122.371 120.570 -0.043 0.000 2.499 723 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 723 I C -0.905 175.234 176.117 0.037 0.000 1.048 723 I CA -0.589 60.717 61.300 0.011 0.000 1.062 723 I CB 1.787 39.820 38.000 0.054 0.000 1.238 723 I HN 0.571 nan 8.210 nan 0.000 0.426 724 D N 5.578 126.011 120.400 0.054 0.000 2.704 724 D HA -0.205 4.435 4.640 -0.000 0.000 0.232 724 D C 1.184 177.505 176.300 0.034 0.000 1.183 724 D CA 1.602 55.631 54.000 0.048 0.000 0.647 724 D CB -0.787 40.041 40.800 0.048 0.000 1.013 724 D HN 1.166 nan 8.370 nan 0.000 0.415 725 G N -0.506 108.319 108.800 0.041 0.000 2.245 725 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 725 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 725 G C 0.442 175.359 174.900 0.029 0.000 0.985 725 G CA 0.468 45.591 45.100 0.038 0.000 0.625 725 G HN 0.771 nan 8.290 nan 0.000 0.536 726 I N -0.540 120.040 120.570 0.016 0.000 2.354 726 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 726 I C 0.205 176.313 176.117 -0.015 0.000 0.989 726 I CA -1.347 59.955 61.300 0.003 0.000 1.188 726 I CB 1.356 39.358 38.000 0.003 0.000 1.342 726 I HN 0.065 nan 8.210 nan 0.000 0.457 727 Q N 4.520 124.305 119.800 -0.025 0.000 2.430 727 Q HA 0.027 4.367 4.340 -0.000 0.000 0.263 727 Q C 0.159 176.137 176.000 -0.036 0.000 1.319 727 Q CA 0.511 56.285 55.803 -0.048 0.000 0.926 727 Q CB 0.086 28.799 28.738 -0.043 0.000 1.522 727 Q HN 0.754 nan 8.270 nan 0.000 0.506 728 S N 3.054 118.733 115.700 -0.035 0.000 2.524 728 S HA 0.290 4.760 4.470 -0.000 0.000 0.216 728 S C -0.547 174.053 174.600 -0.001 0.000 0.987 728 S CA -0.147 58.046 58.200 -0.012 0.000 0.909 728 S CB 0.067 63.268 63.200 0.002 0.000 0.781 728 S HN 0.598 nan 8.310 nan 0.000 0.521 729 L N -0.463 120.756 121.223 -0.006 0.000 3.345 729 L HA 0.253 4.593 4.340 -0.000 0.000 0.222 729 L C -1.711 175.179 176.870 0.032 0.000 1.005 729 L CA 0.004 54.855 54.840 0.018 0.000 1.059 729 L CB 0.640 42.725 42.059 0.044 0.000 1.481 729 L HN -0.114 nan 8.230 nan 0.000 0.413 730 S N 1.940 117.659 115.700 0.031 0.000 2.532 730 S HA 0.975 5.445 4.470 -0.000 0.000 0.301 730 S C -1.155 173.491 174.600 0.077 0.000 1.083 730 S CA -0.273 57.930 58.200 0.004 0.000 1.025 730 S CB 1.495 64.651 63.200 -0.074 0.000 1.056 730 S HN 0.724 nan 8.310 nan 0.000 0.494 731 F N -0.559 119.269 119.950 -0.204 0.000 2.645 731 F HA 0.727 5.254 4.527 -0.000 0.000 0.310 731 F C -1.333 174.288 175.800 -0.298 0.000 1.102 731 F CA -1.047 56.769 58.000 -0.306 0.000 0.952 731 F CB 1.020 39.640 39.000 -0.633 0.000 1.326 731 F HN 0.304 nan 8.300 nan 0.000 0.456 732 D N 2.653 122.894 120.400 -0.265 0.000 2.269 732 D HA 0.612 5.251 4.640 -0.000 0.000 0.244 732 D C -0.195 175.981 176.300 -0.206 0.000 0.992 732 D CA -0.107 53.702 54.000 -0.317 0.000 0.894 732 D CB 2.773 43.481 40.800 -0.154 0.000 1.248 732 D HN 0.779 nan 8.370 nan 0.000 0.468 733 I N -2.868 117.577 120.570 -0.208 0.000 3.237 733 I HA 0.641 4.810 4.170 -0.000 0.000 0.308 733 I C -0.462 175.629 176.117 -0.043 0.000 1.093 733 I CA -0.816 60.449 61.300 -0.058 0.000 1.001 733 I CB 2.216 40.192 38.000 -0.040 0.000 1.245 733 I HN 0.117 nan 8.210 nan 0.000 0.485 734 E N 0.083 120.284 120.200 0.002 0.000 2.390 734 E HA 0.519 4.869 4.350 -0.000 0.000 0.277 734 E C -1.445 175.155 176.600 0.001 0.000 0.939 734 E CA -0.788 55.610 56.400 -0.002 0.000 0.769 734 E CB 2.728 32.438 29.700 0.018 0.000 1.251 734 E HN 0.735 nan 8.360 nan 0.000 0.450 735 T N 0.047 114.593 114.554 -0.013 0.000 2.894 735 T HA 0.278 4.628 4.350 -0.000 0.000 0.309 735 T C -0.682 174.007 174.700 -0.017 0.000 1.208 735 T CA -0.574 61.515 62.100 -0.018 0.000 1.016 735 T CB 1.028 69.867 68.868 -0.050 0.000 1.192 735 T HN 0.389 nan 8.240 nan 0.000 0.491 736 N N 1.656 120.358 118.700 0.003 0.000 2.236 736 N HA 0.184 4.924 4.740 -0.000 0.000 0.196 736 N C -0.332 175.160 175.510 -0.030 0.000 1.114 736 N CA 0.116 53.153 53.050 -0.022 0.000 0.859 736 N CB 0.535 39.076 38.487 0.090 0.000 0.982 736 N HN 0.496 nan 8.380 nan 0.000 0.493 737 K N 0.566 120.959 120.400 -0.012 0.000 2.164 737 K HA 0.335 4.655 4.320 -0.000 0.000 0.258 737 K C 0.660 177.246 176.600 -0.023 0.000 0.951 737 K CA -0.498 55.785 56.287 -0.006 0.000 0.844 737 K CB 2.153 34.654 32.500 0.003 0.000 1.099 737 K HN -0.176 nan 8.250 nan 0.000 0.435 738 K N 0.926 121.317 120.400 -0.015 0.000 2.116 738 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 738 K C 0.419 177.018 176.600 -0.002 0.000 1.052 738 K CA 0.954 57.234 56.287 -0.012 0.000 0.952 738 K CB 0.196 32.693 32.500 -0.004 0.000 0.729 738 K HN 0.365 nan 8.250 nan 0.000 0.446 739 M N 1.892 121.496 119.600 0.007 0.000 2.125 739 M HA 0.231 4.711 4.480 -0.000 0.000 0.321 739 M C -0.637 175.664 176.300 0.002 0.000 0.983 739 M CA -0.821 54.488 55.300 0.014 0.000 0.934 739 M CB 1.335 33.956 32.600 0.034 0.000 1.542 739 M HN -0.162 nan 8.290 nan 0.000 0.424 740 V N 0.770 120.675 119.914 -0.015 0.000 2.864 740 V HA 0.859 4.978 4.120 -0.000 0.000 0.314 740 V C 0.261 176.322 176.094 -0.055 0.000 1.073 740 V CA -0.861 61.414 62.300 -0.042 0.000 0.956 740 V CB 1.442 33.224 31.823 -0.068 0.000 1.023 740 V HN 0.886 nan 8.190 nan 0.000 0.435 741 T N 0.502 115.013 114.554 -0.072 0.000 2.913 741 T HA 0.553 4.902 4.350 -0.000 0.000 0.297 741 T C 1.376 176.003 174.700 -0.122 0.000 1.029 741 T CA 0.196 62.251 62.100 -0.076 0.000 1.104 741 T CB 1.337 70.161 68.868 -0.073 0.000 0.964 741 T HN 1.617 nan 8.240 nan 0.000 0.532 742 A N 1.411 124.149 122.820 -0.136 0.000 1.948 742 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 742 A C 2.413 179.971 177.584 -0.042 0.000 1.177 742 A CA 2.050 53.889 52.037 -0.330 0.000 0.636 742 A CB -1.161 17.759 19.000 -0.132 0.000 0.815 742 A HN 1.013 nan 8.150 nan 0.000 0.449 743 Q N -0.516 119.236 119.800 -0.081 0.000 2.045 743 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 743 Q C 2.131 178.044 176.000 -0.145 0.000 0.991 743 Q CA 2.219 57.793 55.803 -0.381 0.000 0.851 743 Q CB -0.228 28.084 28.738 -0.710 0.000 0.911 743 Q HN 0.820 nan 8.270 nan 0.000 0.418 744 E N -0.159 119.934 120.200 -0.179 0.000 2.058 744 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 744 E C 2.100 178.601 176.600 -0.165 0.000 0.997 744 E CA 1.255 57.391 56.400 -0.439 0.000 0.801 744 E CB -0.124 29.146 29.700 -0.716 0.000 0.746 744 E HN 0.443 nan 8.360 nan 0.000 0.450 745 L N 0.736 121.945 121.223 -0.023 0.000 2.056 745 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 745 L C 2.487 179.554 176.870 0.328 0.000 1.078 745 L CA 1.341 56.271 54.840 0.150 0.000 0.749 745 L CB -0.578 41.629 42.059 0.245 0.000 0.901 745 L HN 0.251 nan 8.230 nan 0.000 0.433 746 D N -0.299 120.391 120.400 0.483 0.000 2.097 746 D HA -0.265 4.375 4.640 -0.000 0.000 0.197 746 D C 2.076 178.634 176.300 0.430 0.000 0.984 746 D CA 1.289 55.650 54.000 0.601 0.000 0.826 746 D CB -0.110 41.212 40.800 0.870 0.000 0.973 746 D HN 0.305 nan 8.370 nan 0.000 0.460 747 Y N 1.413 121.934 120.300 0.368 0.000 2.145 747 Y HA -0.139 4.410 4.550 -0.000 0.000 0.286 747 Y C 2.069 178.162 175.900 0.321 0.000 1.145 747 Y CA 1.958 60.317 58.100 0.432 0.000 1.148 747 Y CB -0.123 38.580 38.460 0.405 0.000 0.981 747 Y HN -0.106 nan 8.280 nan 0.000 0.507 748 K N -0.482 119.974 120.400 0.093 0.000 2.057 748 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 748 K C 2.031 178.681 176.600 0.084 0.000 1.049 748 K CA 1.566 57.867 56.287 0.023 0.000 0.931 748 K CB -0.460 32.127 32.500 0.146 0.000 0.714 748 K HN 0.214 nan 8.250 nan 0.000 0.440 749 V N 1.740 121.754 119.914 0.167 0.000 2.233 749 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 749 V C 2.261 178.422 176.094 0.112 0.000 1.050 749 V CA 1.798 64.274 62.300 0.294 0.000 1.010 749 V CB -0.467 31.508 31.823 0.253 0.000 0.637 749 V HN 0.305 nan 8.190 nan 0.000 0.444 750 R N -0.064 120.381 120.500 -0.092 0.000 2.115 750 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 750 R C 2.318 178.491 176.300 -0.213 0.000 1.111 750 R CA 1.325 57.231 56.100 -0.323 0.000 0.976 750 R CB -0.321 29.601 30.300 -0.630 0.000 0.870 750 R HN 0.368 nan 8.270 nan 0.000 0.445 751 K N 0.843 121.102 120.400 -0.236 0.000 2.001 751 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 751 K C 1.873 178.390 176.600 -0.138 0.000 1.048 751 K CA 1.441 57.597 56.287 -0.218 0.000 0.932 751 K CB -0.694 31.542 32.500 -0.440 0.000 0.715 751 K HN 0.143 nan 8.250 nan 0.000 0.437 752 Y N 1.265 121.444 120.300 -0.203 0.000 2.128 752 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 752 Y C 2.009 177.690 175.900 -0.365 0.000 1.154 752 Y CA 2.846 60.785 58.100 -0.267 0.000 1.149 752 Y CB -0.589 37.681 38.460 -0.316 0.000 0.976 752 Y HN 0.338 nan 8.280 nan 0.000 0.505 753 T N -2.156 112.251 114.554 -0.245 0.000 3.055 753 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 753 T C 1.648 176.196 174.700 -0.253 0.000 1.111 753 T CA 1.085 63.008 62.100 -0.295 0.000 1.118 753 T CB -0.545 68.189 68.868 -0.223 0.000 0.909 753 T HN 0.252 nan 8.240 nan 0.000 0.501 754 I N 2.620 123.061 120.570 -0.214 0.000 2.252 754 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 754 I C 1.832 177.902 176.117 -0.077 0.000 1.102 754 I CA 1.247 62.493 61.300 -0.090 0.000 1.385 754 I CB -0.300 37.718 38.000 0.031 0.000 1.064 754 I HN 0.155 nan 8.210 nan 0.000 0.414 755 D N -0.334 119.969 120.400 -0.161 0.000 2.349 755 D HA 0.015 4.654 4.640 -0.000 0.000 0.215 755 D C 1.460 177.619 176.300 -0.236 0.000 1.016 755 D CA 0.579 54.485 54.000 -0.156 0.000 0.870 755 D CB -0.128 40.581 40.800 -0.150 0.000 0.917 755 D HN 0.453 nan 8.370 nan 0.000 0.524 756 N N -0.315 118.173 118.700 -0.353 0.000 2.382 756 N HA 0.034 4.774 4.740 -0.000 0.000 0.200 756 N C 0.945 176.336 175.510 -0.199 0.000 1.122 756 N CA 0.079 52.919 53.050 -0.350 0.000 0.870 756 N CB 1.025 39.128 38.487 -0.640 0.000 1.176 756 N HN -0.083 nan 8.380 nan 0.000 0.474 757 K N 1.084 121.393 120.400 -0.152 0.000 2.501 757 K HA 0.181 4.501 4.320 -0.000 0.000 0.204 757 K C -0.331 176.298 176.600 0.049 0.000 1.067 757 K CA -0.065 56.209 56.287 -0.023 0.000 1.060 757 K CB 1.054 33.565 32.500 0.018 0.000 0.873 757 K HN -0.092 nan 8.250 nan 0.000 0.540 758 Q N 0.365 120.157 119.800 -0.014 0.000 2.434 758 Q HA -0.196 4.144 4.340 -0.000 0.000 0.299 758 Q C 0.889 176.943 176.000 0.090 0.000 1.286 758 Q CA 0.303 56.119 55.803 0.021 0.000 0.872 758 Q CB -2.032 26.700 28.738 -0.011 0.000 1.193 758 Q HN 0.259 nan 8.270 nan 0.000 0.466 759 L N -1.042 120.196 121.223 0.025 0.000 2.081 759 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 759 L C 0.025 176.782 176.870 -0.189 0.000 1.080 759 L CA 2.003 56.769 54.840 -0.124 0.000 0.754 759 L CB 0.064 41.752 42.059 -0.619 0.000 0.893 759 L HN 0.367 nan 8.230 nan 0.000 0.433 760 Y N -1.870 118.523 120.300 0.155 0.000 2.588 760 Y HA 0.605 5.155 4.550 -0.000 0.000 0.343 760 Y C 0.304 176.322 175.900 0.197 0.000 1.065 760 Y CA -0.877 57.348 58.100 0.208 0.000 1.038 760 Y CB 1.372 39.973 38.460 0.236 0.000 1.297 760 Y HN -0.026 nan 8.280 nan 0.000 0.467 761 T N -2.396 112.256 114.554 0.163 0.000 2.787 761 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 761 T C -0.955 173.331 174.700 -0.689 0.000 1.221 761 T CA -1.097 60.760 62.100 -0.405 0.000 1.006 761 T CB 1.562 70.292 68.868 -0.229 0.000 1.328 761 T HN 0.415 nan 8.240 nan 0.000 0.509 762 N N 0.758 118.861 118.700 -0.996 0.000 2.971 762 N HA 0.504 5.244 4.740 -0.000 0.000 0.294 762 N C 0.461 175.845 175.510 -0.209 0.000 1.210 762 N CA 1.277 53.978 53.050 -0.580 0.000 1.157 762 N CB -0.881 37.353 38.487 -0.421 0.000 1.450 762 N HN 1.179 nan 8.380 nan 0.000 0.527 763 G N 1.905 110.644 108.800 -0.101 0.000 2.347 763 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.224 763 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.224 763 G C -3.079 171.832 174.900 0.018 0.000 1.318 763 G CA -0.822 44.264 45.100 -0.023 0.000 1.016 763 G HN 0.339 nan 8.290 nan 0.000 0.469 764 P HA 0.507 nan 4.420 nan 0.000 0.276 764 P C -0.406 176.925 177.300 0.052 0.000 1.252 764 P CA -0.205 62.911 63.100 0.028 0.000 0.802 764 P CB 1.514 33.210 31.700 -0.006 0.000 1.035 765 S N -0.096 115.655 115.700 0.086 0.000 2.608 765 S HA 0.216 4.686 4.470 -0.000 0.000 0.291 765 S C 1.060 175.655 174.600 -0.009 0.000 1.146 765 S CA -0.644 57.637 58.200 0.135 0.000 1.043 765 S CB 0.439 63.861 63.200 0.370 0.000 1.037 765 S HN 0.244 nan 8.310 nan 0.000 0.520 766 K N 1.526 121.839 120.400 -0.146 0.000 2.209 766 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 766 K C -0.386 175.958 176.600 -0.428 0.000 1.048 766 K CA 1.266 57.302 56.287 -0.419 0.000 0.940 766 K CB -0.136 31.799 32.500 -0.941 0.000 0.729 766 K HN 0.592 nan 8.250 nan 0.000 0.451 767 Y N 0.110 120.452 120.300 0.070 0.000 2.334 767 Y HA 0.070 4.620 4.550 -0.000 0.000 0.328 767 Y C 1.309 177.199 175.900 -0.017 0.000 1.130 767 Y CA -0.763 57.387 58.100 0.084 0.000 1.163 767 Y CB 1.320 39.903 38.460 0.205 0.000 1.207 767 Y HN -0.115 nan 8.280 nan 0.000 0.471 768 E N 1.001 121.285 120.200 0.139 0.000 2.122 768 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 768 E C 0.134 176.737 176.600 0.006 0.000 0.977 768 E CA 1.053 57.445 56.400 -0.013 0.000 0.820 768 E CB 0.281 29.992 29.700 0.018 0.000 0.770 768 E HN 0.728 nan 8.360 nan 0.000 0.462 769 T N -3.345 111.345 114.554 0.226 0.000 2.864 769 T HA 0.803 5.153 4.350 -0.000 0.000 0.299 769 T C -0.089 174.869 174.700 0.430 0.000 1.166 769 T CA -0.542 61.772 62.100 0.356 0.000 1.007 769 T CB 1.830 70.829 68.868 0.218 0.000 1.219 769 T HN 0.201 nan 8.240 nan 0.000 0.506 770 G N 0.460 109.503 108.800 0.404 0.000 2.596 770 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 770 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 770 G C -1.871 172.960 174.900 -0.116 0.000 1.513 770 G CA -0.652 44.511 45.100 0.105 0.000 0.851 770 G HN 1.536 nan 8.290 nan 0.000 0.548 771 Y N -0.422 119.494 120.300 -0.640 0.000 2.656 771 Y HA 0.827 5.377 4.550 -0.000 0.000 0.334 771 Y C -1.512 173.868 175.900 -0.867 0.000 1.179 771 Y CA -1.707 55.949 58.100 -0.740 0.000 1.050 771 Y CB 1.622 39.939 38.460 -0.239 0.000 1.308 771 Y HN 0.733 nan 8.280 nan 0.000 0.456 772 I N 2.761 123.056 120.570 -0.457 0.000 2.509 772 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 772 I C -1.399 174.598 176.117 -0.201 0.000 1.020 772 I CA -0.976 60.090 61.300 -0.391 0.000 1.088 772 I CB 1.651 39.564 38.000 -0.145 0.000 1.267 772 I HN 0.839 nan 8.210 nan 0.000 0.430 773 K N 6.781 126.979 120.400 -0.337 0.000 2.292 773 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 773 K C -1.928 174.284 176.600 -0.647 0.000 0.940 773 K CA -0.496 55.637 56.287 -0.257 0.000 0.811 773 K CB 1.326 33.864 32.500 0.063 0.000 1.120 773 K HN 0.428 nan 8.250 nan 0.000 0.428 774 F N 4.223 123.856 119.950 -0.529 0.000 2.436 774 F HA 0.435 4.962 4.527 -0.000 0.000 0.340 774 F C -0.122 175.403 175.800 -0.458 0.000 1.113 774 F CA -0.780 56.851 58.000 -0.615 0.000 1.022 774 F CB 1.214 39.545 39.000 -1.114 0.000 1.128 774 F HN 0.306 nan 8.300 nan 0.000 0.466 775 I N 5.439 125.961 120.570 -0.079 0.000 2.464 775 I HA 0.347 4.516 4.170 -0.000 0.000 0.277 775 I C -2.542 173.597 176.117 0.038 0.000 1.040 775 I CA -1.857 59.431 61.300 -0.020 0.000 1.153 775 I CB 0.892 38.877 38.000 -0.024 0.000 1.274 775 I HN 0.296 nan 8.210 nan 0.000 0.469 776 P HA 0.234 nan 4.420 nan 0.000 0.276 776 P C 0.620 177.960 177.300 0.066 0.000 1.244 776 P CA -0.713 62.447 63.100 0.099 0.000 0.801 776 P CB 1.280 33.076 31.700 0.160 0.000 1.006 777 K N 1.999 122.428 120.400 0.049 0.000 1.973 777 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 777 K C 1.333 177.957 176.600 0.039 0.000 1.047 777 K CA 2.200 58.507 56.287 0.034 0.000 0.937 777 K CB -0.510 32.004 32.500 0.024 0.000 0.721 777 K HN 0.371 nan 8.250 nan 0.000 0.440 778 N N 0.461 119.187 118.700 0.042 0.000 2.149 778 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 778 N C 0.410 175.949 175.510 0.049 0.000 1.019 778 N CA 1.409 54.483 53.050 0.040 0.000 0.857 778 N CB 0.003 38.512 38.487 0.038 0.000 0.997 778 N HN 0.144 nan 8.380 nan 0.000 0.426 779 K N -0.722 119.720 120.400 0.069 0.000 2.234 779 K HA 0.165 4.485 4.320 -0.000 0.000 0.263 779 K C -1.054 175.612 176.600 0.110 0.000 1.006 779 K CA -0.856 55.478 56.287 0.079 0.000 0.854 779 K CB 1.477 34.019 32.500 0.070 0.000 1.497 779 K HN -0.036 nan 8.250 nan 0.000 0.417 780 E N 1.805 122.074 120.200 0.114 0.000 2.708 780 E HA -0.064 4.286 4.350 -0.000 0.000 0.260 780 E C -0.568 176.171 176.600 0.231 0.000 0.937 780 E CA 0.039 56.523 56.400 0.140 0.000 0.953 780 E CB 0.435 30.204 29.700 0.115 0.000 0.915 780 E HN 0.485 nan 8.360 nan 0.000 0.487 781 S N 3.712 119.517 115.700 0.174 0.000 2.584 781 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 781 S C -0.216 174.545 174.600 0.270 0.000 1.346 781 S CA -0.485 57.801 58.200 0.145 0.000 1.018 781 S CB 0.330 63.577 63.200 0.078 0.000 0.899 781 S HN 0.456 nan 8.310 nan 0.000 0.542 782 F N -1.825 118.196 119.950 0.119 0.000 2.685 782 F HA 0.900 5.427 4.527 -0.000 0.000 0.315 782 F C -1.056 174.782 175.800 0.063 0.000 1.126 782 F CA -1.555 56.466 58.000 0.034 0.000 0.950 782 F CB 0.904 39.862 39.000 -0.071 0.000 1.360 782 F HN 0.847 nan 8.300 nan 0.000 0.469 783 W N -0.178 121.106 121.300 -0.026 0.000 3.042 783 W HA 0.781 5.441 4.660 -0.000 0.000 0.342 783 W C -2.920 173.542 176.519 -0.095 0.000 1.240 783 W CA -1.601 55.629 57.345 -0.192 0.000 1.166 783 W CB 1.059 30.474 29.460 -0.074 0.000 1.469 783 W HN 0.498 nan 8.180 nan 0.000 0.579 784 F N 1.569 121.765 119.950 0.410 0.000 2.547 784 F HA 0.224 4.751 4.527 -0.000 0.000 0.316 784 F C 0.182 176.238 175.800 0.426 0.000 1.121 784 F CA -1.426 56.718 58.000 0.241 0.000 0.911 784 F CB 1.162 40.336 39.000 0.291 0.000 1.179 784 F HN 0.113 nan 8.300 nan 0.000 0.443 785 D N 1.864 122.627 120.400 0.605 0.000 2.390 785 D HA 0.080 4.720 4.640 -0.000 0.000 0.249 785 D C 0.571 177.217 176.300 0.577 0.000 1.144 785 D CA 0.153 54.468 54.000 0.524 0.000 0.880 785 D CB 0.597 41.622 40.800 0.376 0.000 1.182 785 D HN 0.261 nan 8.370 nan 0.000 0.451 786 F N 2.753 122.856 119.950 0.255 0.000 2.802 786 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 786 F C 0.238 175.831 175.800 -0.344 0.000 1.168 786 F CA -0.056 57.916 58.000 -0.046 0.000 1.433 786 F CB -0.402 38.356 39.000 -0.403 0.000 1.115 786 F HN 0.157 nan 8.300 nan 0.000 0.582 787 F N 0.732 120.974 119.950 0.487 0.000 2.565 787 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 787 F C -2.170 173.786 175.800 0.260 0.000 1.091 787 F CA -3.007 55.129 58.000 0.227 0.000 0.915 787 F CB 1.569 40.718 39.000 0.249 0.000 1.208 787 F HN -0.343 nan 8.300 nan 0.000 0.453 788 P HA 0.188 nan 4.420 nan 0.000 0.293 788 P C -0.723 176.421 177.300 -0.260 0.000 1.304 788 P CA -0.391 62.681 63.100 -0.046 0.000 0.767 788 P CB 1.074 32.349 31.700 -0.709 0.000 1.247 789 E N -0.015 119.989 120.200 -0.326 0.000 2.409 789 E HA 0.026 4.376 4.350 -0.000 0.000 0.257 789 E C -1.585 174.974 176.600 -0.068 0.000 1.150 789 E CA -1.258 54.929 56.400 -0.355 0.000 0.942 789 E CB -0.494 29.122 29.700 -0.139 0.000 0.979 789 E HN 0.327 nan 8.360 nan 0.000 0.447 790 P HA -0.184 nan 4.420 nan 0.000 0.215 790 P C -0.534 176.876 177.300 0.184 0.000 1.163 790 P CA 1.522 64.665 63.100 0.072 0.000 0.894 790 P CB 0.245 31.971 31.700 0.045 0.000 0.791 791 E N -0.648 119.653 120.200 0.167 0.000 2.102 791 E HA 0.384 4.733 4.350 -0.000 0.000 0.263 791 E C -0.584 176.148 176.600 0.220 0.000 0.894 791 E CA -0.668 55.833 56.400 0.169 0.000 0.746 791 E CB 0.578 30.326 29.700 0.081 0.000 1.129 791 E HN 0.108 nan 8.360 nan 0.000 0.416 792 F N -0.343 119.629 119.950 0.037 0.000 2.675 792 F HA 0.745 5.272 4.527 -0.000 0.000 0.324 792 F C -0.604 175.236 175.800 0.065 0.000 1.106 792 F CA -1.069 56.961 58.000 0.050 0.000 0.970 792 F CB 1.133 40.167 39.000 0.057 0.000 1.385 792 F HN 0.125 nan 8.300 nan 0.000 0.489 793 T N -1.938 112.564 114.554 -0.088 0.000 2.900 793 T HA 0.332 4.681 4.350 -0.000 0.000 0.295 793 T C 0.117 174.865 174.700 0.080 0.000 1.044 793 T CA -0.672 61.324 62.100 -0.174 0.000 0.995 793 T CB 1.919 70.752 68.868 -0.058 0.000 1.072 793 T HN 0.793 nan 8.240 nan 0.000 0.473 794 Q N 1.068 120.914 119.800 0.077 0.000 2.152 794 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 794 Q C 2.457 178.415 176.000 -0.070 0.000 0.985 794 Q CA 2.015 57.922 55.803 0.174 0.000 0.863 794 Q CB -0.338 28.498 28.738 0.164 0.000 0.904 794 Q HN 0.923 nan 8.270 nan 0.000 0.422 795 S N 0.937 116.434 115.700 -0.338 0.000 2.368 795 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 795 S C 1.895 176.368 174.600 -0.211 0.000 1.029 795 S CA 0.878 58.699 58.200 -0.631 0.000 0.988 795 S CB -0.222 62.618 63.200 -0.598 0.000 0.838 795 S HN 0.153 nan 8.310 nan 0.000 0.462 796 K N 0.544 120.891 120.400 -0.088 0.000 2.103 796 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 796 K C 2.015 178.558 176.600 -0.094 0.000 1.048 796 K CA 1.545 57.795 56.287 -0.063 0.000 0.930 796 K CB -0.524 31.992 32.500 0.027 0.000 0.716 796 K HN 0.592 nan 8.250 nan 0.000 0.444 797 Y N 1.175 121.438 120.300 -0.063 0.000 2.263 797 Y HA -0.061 4.488 4.550 -0.000 0.000 0.292 797 Y C 1.782 177.539 175.900 -0.238 0.000 1.130 797 Y CA 1.129 59.190 58.100 -0.066 0.000 1.179 797 Y CB -0.126 38.386 38.460 0.087 0.000 0.998 797 Y HN -0.030 nan 8.280 nan 0.000 0.532 798 L N 0.192 121.226 121.223 -0.315 0.000 2.622 798 L HA -0.153 4.187 4.340 -0.000 0.000 0.233 798 L C 1.954 178.335 176.870 -0.814 0.000 1.156 798 L CA 0.490 55.060 54.840 -0.450 0.000 0.866 798 L CB -0.461 41.640 42.059 0.070 0.000 0.980 798 L HN 0.355 nan 8.230 nan 0.000 0.448 799 M N -0.003 119.025 119.600 -0.954 0.000 2.539 799 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 799 M C 2.071 177.991 176.300 -0.634 0.000 1.069 799 M CA 1.317 56.032 55.300 -0.976 0.000 1.081 799 M CB -0.347 31.848 32.600 -0.675 0.000 1.412 799 M HN 0.383 nan 8.290 nan 0.000 0.482 800 I N -3.141 116.963 120.570 -0.776 0.000 2.850 800 I HA -0.209 3.961 4.170 -0.000 0.000 0.266 800 I C 0.918 176.702 176.117 -0.556 0.000 1.257 800 I CA 1.234 62.062 61.300 -0.787 0.000 1.465 800 I CB -0.617 36.605 38.000 -1.297 0.000 1.091 800 I HN 0.165 nan 8.210 nan 0.000 0.467 801 Y N 1.032 121.135 120.300 -0.328 0.000 2.467 801 Y HA 0.263 4.813 4.550 -0.000 0.000 0.250 801 Y C 2.223 178.121 175.900 -0.004 0.000 1.155 801 Y CA -0.722 57.303 58.100 -0.124 0.000 1.249 801 Y CB -0.440 38.015 38.460 -0.009 0.000 1.146 801 Y HN 0.134 nan 8.280 nan 0.000 0.524 802 K N 1.122 121.571 120.400 0.081 0.000 2.147 802 K HA -0.172 4.147 4.320 -0.000 0.000 0.205 802 K C 1.099 177.769 176.600 0.117 0.000 1.049 802 K CA 1.855 58.235 56.287 0.154 0.000 0.936 802 K CB 0.014 32.544 32.500 0.049 0.000 0.722 802 K HN 0.351 nan 8.250 nan 0.000 0.446 803 D N -0.456 119.976 120.400 0.054 0.000 2.363 803 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 803 D C 0.244 176.580 176.300 0.060 0.000 0.994 803 D CA 0.455 54.478 54.000 0.038 0.000 0.890 803 D CB -0.497 40.292 40.800 -0.019 0.000 0.906 803 D HN 0.230 nan 8.370 nan 0.000 0.530 804 N N -0.026 118.725 118.700 0.084 0.000 2.714 804 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 804 N C -0.872 174.664 175.510 0.044 0.000 1.117 804 N CA 0.965 54.059 53.050 0.072 0.000 0.719 804 N CB -1.196 37.349 38.487 0.097 0.000 1.081 804 N HN 0.479 nan 8.380 nan 0.000 0.557 805 E N 0.040 120.245 120.200 0.009 0.000 2.558 805 E HA 0.080 4.430 4.350 -0.000 0.000 0.255 805 E C -0.684 175.903 176.600 -0.023 0.000 0.968 805 E CA 0.773 57.139 56.400 -0.056 0.000 0.939 805 E CB 0.279 29.859 29.700 -0.201 0.000 0.921 805 E HN 0.252 nan 8.360 nan 0.000 0.477 806 T N 5.018 119.567 114.554 -0.008 0.000 2.887 806 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 806 T C -0.383 174.329 174.700 0.018 0.000 1.021 806 T CA -0.741 61.361 62.100 0.005 0.000 1.000 806 T CB 0.678 69.565 68.868 0.032 0.000 1.034 806 T HN 0.401 nan 8.240 nan 0.000 0.467 807 L N 1.416 122.645 121.223 0.010 0.000 2.341 807 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 807 L C -0.282 176.600 176.870 0.020 0.000 1.009 807 L CA -1.190 53.667 54.840 0.029 0.000 0.819 807 L CB 1.748 43.819 42.059 0.019 0.000 1.323 807 L HN 0.548 nan 8.230 nan 0.000 0.425 808 D N 1.531 121.948 120.400 0.029 0.000 2.339 808 D HA -0.009 4.631 4.640 -0.000 0.000 0.256 808 D C 0.701 177.009 176.300 0.013 0.000 1.214 808 D CA -0.087 53.925 54.000 0.019 0.000 0.877 808 D CB 0.897 41.711 40.800 0.023 0.000 1.111 808 D HN 0.577 nan 8.370 nan 0.000 0.478 809 N N 3.947 122.648 118.700 0.002 0.000 2.457 809 N HA -0.179 4.561 4.740 -0.000 0.000 0.180 809 N C 1.221 176.725 175.510 -0.009 0.000 1.050 809 N CA 0.492 53.540 53.050 -0.004 0.000 0.906 809 N CB -0.021 38.456 38.487 -0.017 0.000 0.968 809 N HN 0.238 nan 8.380 nan 0.000 0.445 810 K N 1.185 121.579 120.400 -0.010 0.000 2.288 810 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 810 K C 1.057 177.650 176.600 -0.011 0.000 1.048 810 K CA 1.293 57.572 56.287 -0.014 0.000 0.956 810 K CB -0.362 32.131 32.500 -0.013 0.000 0.746 810 K HN 0.351 nan 8.250 nan 0.000 0.461 811 T N -2.599 111.954 114.554 -0.002 0.000 3.288 811 T HA 0.376 4.726 4.350 -0.000 0.000 0.293 811 T C -0.192 174.514 174.700 0.009 0.000 1.008 811 T CA -0.728 61.372 62.100 0.001 0.000 0.929 811 T CB 0.096 68.968 68.868 0.006 0.000 1.152 811 T HN -0.083 nan 8.240 nan 0.000 0.517 812 S N 1.636 117.344 115.700 0.014 0.000 2.617 812 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 812 S C -0.437 174.169 174.600 0.010 0.000 1.189 812 S CA -0.733 57.488 58.200 0.035 0.000 1.036 812 S CB 1.566 64.809 63.200 0.072 0.000 1.014 812 S HN 0.520 nan 8.310 nan 0.000 0.522 813 Q N 1.121 120.925 119.800 0.006 0.000 2.377 813 Q HA 0.639 4.979 4.340 -0.000 0.000 0.271 813 Q C -1.208 174.728 176.000 -0.108 0.000 1.077 813 Q CA -0.554 55.215 55.803 -0.056 0.000 0.820 813 Q CB 2.180 30.880 28.738 -0.062 0.000 1.347 813 Q HN 0.550 nan 8.270 nan 0.000 0.444 814 I N 1.237 121.685 120.570 -0.203 0.000 2.533 814 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 814 I C -0.832 175.067 176.117 -0.364 0.000 1.056 814 I CA -0.488 60.593 61.300 -0.365 0.000 1.057 814 I CB 2.255 40.035 38.000 -0.367 0.000 1.240 814 I HN 0.497 nan 8.210 nan 0.000 0.423 815 E N 4.770 124.722 120.200 -0.414 0.000 2.293 815 E HA 0.661 5.011 4.350 -0.000 0.000 0.270 815 E C -1.504 174.746 176.600 -0.583 0.000 0.879 815 E CA -0.784 55.343 56.400 -0.456 0.000 0.756 815 E CB 3.517 33.023 29.700 -0.323 0.000 1.208 815 E HN 0.184 nan 8.360 nan 0.000 0.428 816 V N 2.997 122.482 119.914 -0.714 0.000 2.588 816 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 816 V C -1.489 173.997 176.094 -1.014 0.000 1.042 816 V CA -0.757 61.134 62.300 -0.682 0.000 0.877 816 V CB 1.110 32.758 31.823 -0.291 0.000 0.996 816 V HN 0.592 nan 8.190 nan 0.000 0.425 817 Y N 5.160 125.026 120.300 -0.723 0.000 2.338 817 Y HA 0.696 5.246 4.550 -0.000 0.000 0.328 817 Y C -0.179 175.433 175.900 -0.480 0.000 0.965 817 Y CA -0.553 57.162 58.100 -0.641 0.000 1.208 817 Y CB 1.550 39.422 38.460 -0.980 0.000 1.132 817 Y HN 0.390 nan 8.280 nan 0.000 0.469 818 L N 3.407 124.510 121.223 -0.200 0.000 2.362 818 L HA 0.759 5.099 4.340 -0.000 0.000 0.271 818 L C -0.248 176.626 176.870 0.007 0.000 1.002 818 L CA -0.901 53.843 54.840 -0.159 0.000 0.818 818 L CB 2.558 44.354 42.059 -0.438 0.000 1.298 818 L HN 0.606 nan 8.230 nan 0.000 0.420 819 T N -3.597 111.031 114.554 0.124 0.000 2.863 819 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 819 T C 0.766 175.631 174.700 0.274 0.000 1.009 819 T CA -0.171 62.027 62.100 0.164 0.000 0.989 819 T CB 1.741 70.676 68.868 0.113 0.000 1.004 819 T HN 0.727 nan 8.240 nan 0.000 0.455 820 T N -1.012 113.669 114.554 0.212 0.000 3.023 820 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 820 T C 1.070 175.810 174.700 0.066 0.000 1.093 820 T CA 0.082 62.266 62.100 0.140 0.000 1.129 820 T CB -0.405 68.496 68.868 0.055 0.000 0.899 820 T HN 0.755 nan 8.240 nan 0.000 0.491 821 K N 0.000 120.439 120.400 0.064 0.000 2.780 821 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 821 K CA 0.000 56.306 56.287 0.032 0.000 0.838 821 K CB 0.000 32.520 32.500 0.034 0.000 1.064 821 K HN 0.000 nan 8.250 nan 0.000 0.543