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 1fnv_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 0.000 176.127 176.000 0.211 0.000 1.003 601 Q CA 0.000 55.885 55.803 0.137 0.000 1.022 601 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 602 Q N 1.750 121.663 119.800 0.188 0.000 2.199 602 Q HA 0.323 4.664 4.340 0.001 0.000 0.232 602 Q C -0.746 175.340 176.000 0.144 0.000 0.969 602 Q CA -0.265 55.625 55.803 0.145 0.000 0.925 602 Q CB 0.595 29.378 28.738 0.075 0.000 1.198 602 Q HN 0.509 nan 8.270 nan 0.000 0.494 603 D N 3.065 123.457 120.400 -0.013 0.000 2.658 603 D HA 0.023 4.664 4.640 0.001 0.000 0.230 603 D C -1.927 174.180 176.300 -0.322 0.000 1.118 603 D CA 0.079 53.937 54.000 -0.236 0.000 0.848 603 D CB -0.051 40.636 40.800 -0.189 0.000 1.160 603 D HN 0.335 nan 8.370 nan 0.000 0.497 604 P HA 0.036 nan 4.420 nan 0.000 0.269 604 P C -0.562 176.499 177.300 -0.399 0.000 1.215 604 P CA -0.248 62.418 63.100 -0.723 0.000 0.780 604 P CB 0.759 31.363 31.700 -1.826 0.000 0.898 605 D N 1.958 122.238 120.400 -0.200 0.000 2.198 605 D HA 0.237 4.878 4.640 0.001 0.000 0.245 605 D C -1.623 174.630 176.300 -0.079 0.000 1.079 605 D CA -2.486 51.454 54.000 -0.101 0.000 0.854 605 D CB 0.725 41.507 40.800 -0.030 0.000 1.148 605 D HN 0.063 nan 8.370 nan 0.000 0.456 606 P HA -0.183 nan 4.420 nan 0.000 0.222 606 P C 0.596 177.910 177.300 0.023 0.000 1.139 606 P CA 1.139 64.236 63.100 -0.005 0.000 0.790 606 P CB 0.144 31.850 31.700 0.010 0.000 0.757 607 S N -2.514 113.201 115.700 0.025 0.000 2.492 607 S HA 0.024 4.495 4.470 0.001 0.000 0.218 607 S C 1.615 176.261 174.600 0.077 0.000 1.016 607 S CA -0.071 58.156 58.200 0.046 0.000 0.916 607 S CB -0.576 62.646 63.200 0.037 0.000 0.791 607 S HN 0.181 nan 8.310 nan 0.000 0.513 608 Q N 0.826 120.674 119.800 0.079 0.000 2.466 608 Q HA 0.302 4.643 4.340 0.001 0.000 0.210 608 Q C -0.335 175.797 176.000 0.220 0.000 0.961 608 Q CA 0.171 56.062 55.803 0.146 0.000 0.953 608 Q CB -0.161 28.668 28.738 0.152 0.000 1.011 608 Q HN 0.567 nan 8.270 nan 0.000 0.516 609 L N 0.759 122.090 121.223 0.179 0.000 2.307 609 L HA 0.291 4.632 4.340 0.001 0.000 0.282 609 L C 0.110 177.179 176.870 0.331 0.000 1.051 609 L CA -0.624 54.357 54.840 0.235 0.000 0.804 609 L CB 0.956 43.115 42.059 0.167 0.000 1.197 609 L HN 0.197 nan 8.230 nan 0.000 0.431 610 H N 2.740 121.923 119.070 0.189 0.000 2.683 610 H HA 0.225 4.782 4.556 0.001 0.000 0.339 610 H C -0.443 174.918 175.328 0.056 0.000 1.081 610 H CA -0.686 55.451 56.048 0.148 0.000 1.432 610 H CB 0.833 30.721 29.762 0.210 0.000 1.462 610 H HN 0.383 nan 8.280 nan 0.000 0.557 611 R N 1.810 122.367 120.500 0.095 0.000 2.204 611 R HA 0.037 4.378 4.340 0.001 0.000 0.341 611 R C 1.280 177.483 176.300 -0.160 0.000 1.035 611 R CA -0.190 55.865 56.100 -0.076 0.000 0.887 611 R CB 1.017 31.300 30.300 -0.028 0.000 1.114 611 R HN 0.768 nan 8.270 nan 0.000 0.473 612 S N 1.584 116.990 115.700 -0.491 0.000 2.399 612 S HA -0.313 4.157 4.470 0.001 0.000 0.235 612 S C 1.887 176.441 174.600 -0.077 0.000 1.063 612 S CA 2.071 60.037 58.200 -0.390 0.000 1.070 612 S CB -0.422 62.387 63.200 -0.652 0.000 0.904 612 S HN 0.679 nan 8.310 nan 0.000 0.456 613 S N 2.537 118.189 115.700 -0.081 0.000 2.400 613 S HA 0.027 4.498 4.470 0.001 0.000 0.232 613 S C 1.867 176.474 174.600 0.012 0.000 1.025 613 S CA 1.323 59.511 58.200 -0.019 0.000 0.993 613 S CB -0.876 62.307 63.200 -0.028 0.000 0.808 613 S HN 0.572 nan 8.310 nan 0.000 0.478 614 L N 1.292 122.524 121.223 0.015 0.000 2.156 614 L HA 0.105 4.446 4.340 0.001 0.000 0.208 614 L C 0.874 177.783 176.870 0.066 0.000 1.095 614 L CA 0.115 54.975 54.840 0.034 0.000 0.770 614 L CB -0.583 41.493 42.059 0.029 0.000 0.914 614 L HN 0.179 nan 8.230 nan 0.000 0.439 615 V N 1.358 121.339 119.914 0.111 0.000 2.901 615 V HA -0.134 3.987 4.120 0.001 0.000 0.307 615 V C 1.184 177.352 176.094 0.122 0.000 1.084 615 V CA 0.508 62.914 62.300 0.176 0.000 1.184 615 V CB 1.035 33.036 31.823 0.296 0.000 0.941 615 V HN 0.433 nan 8.190 nan 0.000 0.493 616 K N 3.112 123.562 120.400 0.083 0.000 2.230 616 K HA 0.167 4.488 4.320 0.001 0.000 0.219 616 K C 0.514 177.136 176.600 0.038 0.000 1.033 616 K CA -0.027 56.281 56.287 0.036 0.000 0.937 616 K CB 0.038 32.532 32.500 -0.010 0.000 1.018 616 K HN 0.468 nan 8.250 nan 0.000 0.463 617 N N 2.041 120.722 118.700 -0.031 0.000 3.050 617 N HA 0.043 4.784 4.740 0.001 0.000 0.289 617 N C 0.493 176.071 175.510 0.113 0.000 1.209 617 N CA 0.008 53.052 53.050 -0.011 0.000 1.154 617 N CB 1.059 39.480 38.487 -0.111 0.000 1.444 617 N HN 0.234 nan 8.380 nan 0.000 0.529 618 L N 2.229 123.575 121.223 0.206 0.000 2.109 618 L HA -0.139 4.202 4.340 0.001 0.000 0.207 618 L C 2.534 179.580 176.870 0.294 0.000 1.086 618 L CA 1.548 56.577 54.840 0.316 0.000 0.760 618 L CB -0.335 41.898 42.059 0.290 0.000 0.910 618 L HN 0.378 nan 8.230 nan 0.000 0.437 619 Q N -0.198 119.756 119.800 0.256 0.000 2.156 619 Q HA -0.317 4.023 4.340 0.001 0.000 0.211 619 Q C 1.439 177.712 176.000 0.455 0.000 0.995 619 Q CA 2.252 58.257 55.803 0.336 0.000 0.877 619 Q CB -1.642 27.309 28.738 0.354 0.000 0.920 619 Q HN 0.606 nan 8.270 nan 0.000 0.416 620 N N 0.727 119.632 118.700 0.341 0.000 2.580 620 N HA -0.102 4.639 4.740 0.001 0.000 0.193 620 N C 1.610 177.294 175.510 0.290 0.000 1.075 620 N CA 1.157 54.385 53.050 0.296 0.000 0.921 620 N CB -0.082 38.523 38.487 0.197 0.000 0.950 620 N HN 0.366 nan 8.380 nan 0.000 0.449 621 I N -0.395 120.298 120.570 0.205 0.000 2.494 621 I HA -0.153 4.018 4.170 0.001 0.000 0.250 621 I C 2.128 178.215 176.117 -0.049 0.000 1.112 621 I CA 0.344 61.614 61.300 -0.050 0.000 1.438 621 I CB -1.070 36.688 38.000 -0.403 0.000 1.111 621 I HN 0.030 nan 8.210 nan 0.000 0.431 622 Y N 2.469 122.713 120.300 -0.092 0.000 2.014 622 Y HA -0.338 4.213 4.550 0.001 0.000 0.272 622 Y C 2.523 178.467 175.900 0.073 0.000 1.164 622 Y CA 1.798 59.881 58.100 -0.030 0.000 1.114 622 Y CB -1.099 37.376 38.460 0.025 0.000 0.961 622 Y HN 0.020 nan 8.280 nan 0.000 0.489 623 F N 0.089 120.019 119.950 -0.032 0.000 2.115 623 F HA -0.316 4.212 4.527 0.001 0.000 0.300 623 F C 2.468 178.225 175.800 -0.071 0.000 1.092 623 F CA 1.816 59.744 58.000 -0.120 0.000 1.245 623 F CB -1.187 37.830 39.000 0.029 0.000 0.995 623 F HN 0.099 nan 8.300 nan 0.000 0.481 624 L N -1.839 119.495 121.223 0.185 0.000 2.081 624 L HA -0.259 4.082 4.340 0.001 0.000 0.212 624 L C 1.721 178.533 176.870 -0.096 0.000 1.080 624 L CA 1.476 56.331 54.840 0.025 0.000 0.754 624 L CB -0.654 41.422 42.059 0.027 0.000 0.893 624 L HN 0.207 nan 8.230 nan 0.000 0.433 625 Y N -1.808 118.513 120.300 0.035 0.000 2.458 625 Y HA 0.024 4.575 4.550 0.001 0.000 0.256 625 Y C 2.078 178.030 175.900 0.086 0.000 1.159 625 Y CA 0.006 58.203 58.100 0.161 0.000 1.261 625 Y CB 0.278 38.808 38.460 0.115 0.000 1.119 625 Y HN 0.071 nan 8.280 nan 0.000 0.524 626 E N 0.204 120.391 120.200 -0.021 0.000 2.489 626 E HA 0.205 4.555 4.350 0.001 0.000 0.204 626 E C 1.156 177.713 176.600 -0.072 0.000 1.006 626 E CA 0.186 56.479 56.400 -0.178 0.000 0.936 626 E CB 0.126 29.384 29.700 -0.736 0.000 1.002 626 E HN 0.259 nan 8.360 nan 0.000 0.488 627 G N -0.590 108.212 108.800 0.003 0.000 2.568 627 G HA2 0.235 4.196 3.960 0.001 0.000 0.293 627 G HA3 0.235 4.196 3.960 0.001 0.000 0.293 627 G C -0.678 174.260 174.900 0.063 0.000 1.347 627 G CA -0.642 44.480 45.100 0.038 0.000 1.039 627 G HN 0.050 nan 8.290 nan 0.000 0.523 628 D N 1.427 121.845 120.400 0.030 0.000 2.277 628 D HA 0.292 4.932 4.640 0.001 0.000 0.249 628 D C -1.713 174.498 176.300 -0.148 0.000 1.134 628 D CA -0.531 53.460 54.000 -0.015 0.000 0.863 628 D CB 1.756 42.559 40.800 0.005 0.000 1.143 628 D HN 0.122 nan 8.370 nan 0.000 0.458 629 P HA 0.067 nan 4.420 nan 0.000 0.274 629 P C -0.206 176.829 177.300 -0.441 0.000 1.237 629 P CA -0.447 62.318 63.100 -0.559 0.000 0.793 629 P CB 1.043 32.173 31.700 -0.949 0.000 0.977 630 V N 2.155 121.804 119.914 -0.443 0.000 2.555 630 V HA 0.309 4.430 4.120 0.001 0.000 0.286 630 V C 0.884 176.679 176.094 -0.498 0.000 1.044 630 V CA 0.424 62.501 62.300 -0.370 0.000 1.026 630 V CB 0.481 32.109 31.823 -0.324 0.000 0.981 630 V HN 0.869 nan 8.190 nan 0.000 0.480 631 T N 1.583 115.828 114.554 -0.515 0.000 2.991 631 T HA 0.612 4.963 4.350 0.001 0.000 0.303 631 T C -1.015 173.342 174.700 -0.572 0.000 1.015 631 T CA -0.721 61.104 62.100 -0.457 0.000 1.007 631 T CB 1.335 70.005 68.868 -0.330 0.000 1.034 631 T HN 0.673 nan 8.240 nan 0.000 0.446 632 H N 1.562 120.591 119.070 -0.068 0.000 2.954 632 H HA 0.473 5.030 4.556 0.001 0.000 0.361 632 H C -0.902 174.422 175.328 -0.007 0.000 1.122 632 H CA -0.628 55.400 56.048 -0.032 0.000 1.217 632 H CB 2.279 32.008 29.762 -0.055 0.000 1.776 632 H HN 0.690 nan 8.280 nan 0.000 0.533 633 E N 1.456 121.755 120.200 0.165 0.000 2.195 633 E HA 0.093 4.444 4.350 0.001 0.000 0.271 633 E C -0.161 176.530 176.600 0.152 0.000 0.923 633 E CA -0.887 55.608 56.400 0.158 0.000 0.790 633 E CB 2.196 31.979 29.700 0.138 0.000 1.155 633 E HN 0.614 nan 8.360 nan 0.000 0.402 634 N N 1.126 119.951 118.700 0.209 0.000 2.607 634 N HA -0.209 4.532 4.740 0.001 0.000 0.285 634 N C -1.309 174.203 175.510 0.003 0.000 1.151 634 N CA 0.791 53.817 53.050 -0.039 0.000 0.749 634 N CB -0.901 37.330 38.487 -0.427 0.000 0.923 634 N HN 0.349 nan 8.380 nan 0.000 0.552 635 V N -1.322 118.637 119.914 0.075 0.000 3.078 635 V HA 0.800 4.921 4.120 0.001 0.000 0.311 635 V C -0.004 176.226 176.094 0.226 0.000 1.138 635 V CA -1.075 61.294 62.300 0.116 0.000 1.007 635 V CB 2.111 34.002 31.823 0.113 0.000 1.045 635 V HN 0.455 nan 8.190 nan 0.000 0.432 636 K N 1.454 121.964 120.400 0.184 0.000 2.328 636 K HA 0.725 5.046 4.320 0.001 0.000 0.246 636 K C 0.118 176.642 176.600 -0.127 0.000 0.955 636 K CA -0.071 56.284 56.287 0.113 0.000 0.817 636 K CB 2.180 34.696 32.500 0.026 0.000 1.208 636 K HN 1.240 nan 8.250 nan 0.000 0.432 637 S N 0.880 116.332 115.700 -0.413 0.000 2.585 637 S HA 0.167 4.638 4.470 0.001 0.000 0.273 637 S C 0.709 175.099 174.600 -0.350 0.000 1.339 637 S CA -0.177 57.569 58.200 -0.756 0.000 1.028 637 S CB 1.124 63.954 63.200 -0.616 0.000 0.906 637 S HN 0.641 nan 8.310 nan 0.000 0.528 638 V N -2.562 117.164 119.914 -0.312 0.000 3.382 638 V HA 0.533 4.654 4.120 0.001 0.000 0.296 638 V C -0.408 175.608 176.094 -0.130 0.000 1.529 638 V CA 0.058 62.257 62.300 -0.168 0.000 1.048 638 V CB -0.776 30.974 31.823 -0.122 0.000 0.878 638 V HN 0.900 nan 8.190 nan 0.000 0.442 639 D N 0.415 120.726 120.400 -0.149 0.000 2.954 639 D HA 0.294 4.935 4.640 0.001 0.000 0.260 639 D C -1.450 174.784 176.300 -0.111 0.000 1.072 639 D CA -0.104 53.834 54.000 -0.103 0.000 0.735 639 D CB 1.308 42.062 40.800 -0.076 0.000 1.934 639 D HN 0.587 nan 8.370 nan 0.000 0.458 640 Q N 2.242 121.990 119.800 -0.086 0.000 2.331 640 Q HA 0.524 4.865 4.340 0.001 0.000 0.272 640 Q C -0.666 175.288 176.000 -0.077 0.000 1.062 640 Q CA -0.934 54.816 55.803 -0.089 0.000 0.806 640 Q CB 2.472 31.159 28.738 -0.085 0.000 1.312 640 Q HN 0.409 nan 8.270 nan 0.000 0.431 641 L N 3.057 124.227 121.223 -0.089 0.000 1.971 641 L HA 0.216 4.556 4.340 0.001 0.000 0.208 641 L C 0.026 176.842 176.870 -0.089 0.000 1.083 641 L CA 1.648 56.439 54.840 -0.082 0.000 0.753 641 L CB -0.210 41.795 42.059 -0.089 0.000 0.893 641 L HN 0.771 nan 8.230 nan 0.000 0.436 642 L N -1.188 119.952 121.223 -0.138 0.000 2.332 642 L HA 0.288 4.628 4.340 0.001 0.000 0.269 642 L C 1.692 178.504 176.870 -0.097 0.000 1.016 642 L CA -0.464 54.308 54.840 -0.113 0.000 0.809 642 L CB 1.438 43.409 42.059 -0.146 0.000 1.280 642 L HN -0.023 nan 8.230 nan 0.000 0.447 643 S N -0.511 115.205 115.700 0.027 0.000 2.461 643 S HA -0.169 4.301 4.470 0.001 0.000 0.246 643 S C 0.974 175.641 174.600 0.112 0.000 1.007 643 S CA 1.325 59.569 58.200 0.073 0.000 0.976 643 S CB -0.549 62.712 63.200 0.102 0.000 0.763 643 S HN 0.713 nan 8.310 nan 0.000 0.508 644 H N 0.100 119.153 119.070 -0.028 0.000 2.510 644 H HA 0.497 5.054 4.556 0.001 0.000 0.266 644 H C -0.972 174.329 175.328 -0.044 0.000 1.146 644 H CA -0.560 55.472 56.048 -0.026 0.000 0.993 644 H CB -0.603 29.143 29.762 -0.027 0.000 1.727 644 H HN 0.438 nan 8.280 nan 0.000 0.590 645 D N 0.282 120.525 120.400 -0.261 0.000 2.645 645 D HA 0.536 5.177 4.640 0.001 0.000 0.228 645 D C -0.809 175.417 176.300 -0.123 0.000 1.148 645 D CA -0.774 53.091 54.000 -0.225 0.000 0.860 645 D CB 2.017 42.626 40.800 -0.318 0.000 1.548 645 D HN 0.106 nan 8.370 nan 0.000 0.460 646 L N 0.323 121.501 121.223 -0.075 0.000 2.341 646 L HA 0.619 4.960 4.340 0.001 0.000 0.267 646 L C -0.590 176.248 176.870 -0.054 0.000 1.009 646 L CA -1.181 53.617 54.840 -0.069 0.000 0.819 646 L CB 1.933 43.986 42.059 -0.010 0.000 1.323 646 L HN 0.415 nan 8.230 nan 0.000 0.425 647 I N 1.211 121.689 120.570 -0.154 0.000 2.465 647 I HA 0.372 4.543 4.170 0.001 0.000 0.291 647 I C -1.254 174.737 176.117 -0.209 0.000 1.014 647 I CA -0.605 60.642 61.300 -0.087 0.000 1.093 647 I CB 1.830 39.784 38.000 -0.077 0.000 1.267 647 I HN 0.358 nan 8.210 nan 0.000 0.431 648 Y N 3.264 123.529 120.300 -0.059 0.000 2.420 648 Y HA 0.271 4.822 4.550 0.001 0.000 0.334 648 Y C 0.447 176.314 175.900 -0.055 0.000 1.094 648 Y CA -0.944 57.120 58.100 -0.060 0.000 1.126 648 Y CB 1.176 39.591 38.460 -0.074 0.000 1.217 648 Y HN 0.464 nan 8.280 nan 0.000 0.462 649 N N 2.371 121.105 118.700 0.057 0.000 3.229 649 N HA 0.366 5.106 4.740 0.001 0.000 0.275 649 N C -1.225 174.284 175.510 -0.001 0.000 1.225 649 N CA -0.283 52.779 53.050 0.022 0.000 1.119 649 N CB -0.146 38.335 38.487 -0.011 0.000 1.392 649 N HN 0.468 nan 8.380 nan 0.000 0.520 650 V N -1.670 118.241 119.914 -0.005 0.000 3.240 650 V HA 0.798 4.918 4.120 0.001 0.000 0.306 650 V C 0.157 176.283 176.094 0.055 0.000 1.227 650 V CA -0.772 61.451 62.300 -0.128 0.000 1.047 650 V CB 1.445 32.872 31.823 -0.660 0.000 1.203 650 V HN 0.212 nan 8.190 nan 0.000 0.471 651 S N -1.522 114.217 115.700 0.065 0.000 2.661 651 S HA 1.002 5.473 4.470 0.001 0.000 0.285 651 S C -0.109 174.253 174.600 -0.397 0.000 1.138 651 S CA -0.061 58.067 58.200 -0.119 0.000 0.855 651 S CB 1.701 64.830 63.200 -0.118 0.000 1.136 651 S HN 1.682 nan 8.310 nan 0.000 0.484 652 G N 0.344 108.528 108.800 -1.026 0.000 2.548 652 G HA2 0.544 4.505 3.960 0.001 0.000 0.301 652 G HA3 0.544 4.505 3.960 0.001 0.000 0.301 652 G C -2.616 171.933 174.900 -0.584 0.000 1.349 652 G CA -0.789 43.769 45.100 -0.903 0.000 0.792 652 G HN 0.438 nan 8.290 nan 0.000 0.481 653 P HA -0.037 nan 4.420 nan 0.000 0.219 653 P C 0.184 177.412 177.300 -0.119 0.000 1.146 653 P CA 0.944 63.965 63.100 -0.131 0.000 0.808 653 P CB 0.324 32.004 31.700 -0.032 0.000 0.779 654 N N -0.878 117.780 118.700 -0.071 0.000 2.610 654 N HA 0.181 4.922 4.740 0.001 0.000 0.307 654 N C -0.637 174.983 175.510 0.184 0.000 1.813 654 N CA -0.247 52.801 53.050 -0.005 0.000 0.901 654 N CB 0.801 39.228 38.487 -0.100 0.000 1.354 654 N HN 0.314 nan 8.380 nan 0.000 0.491 655 Y N -2.086 118.208 120.300 -0.009 0.000 2.972 655 Y HA 0.325 4.876 4.550 0.001 0.000 0.387 655 Y C -1.425 174.484 175.900 0.016 0.000 1.212 655 Y CA -1.172 56.935 58.100 0.012 0.000 1.147 655 Y CB 0.344 38.841 38.460 0.061 0.000 1.561 655 Y HN -0.123 nan 8.280 nan 0.000 0.454 656 D N -0.970 119.560 120.400 0.217 0.000 2.755 656 D HA 0.239 4.880 4.640 0.001 0.000 0.293 656 D C -0.989 175.399 176.300 0.147 0.000 1.642 656 D CA -0.336 53.728 54.000 0.108 0.000 0.825 656 D CB 0.376 41.187 40.800 0.018 0.000 1.303 656 D HN 0.465 nan 8.370 nan 0.000 0.434 657 K N 0.432 120.970 120.400 0.230 0.000 2.572 657 K HA 0.540 4.861 4.320 0.001 0.000 0.263 657 K C -1.864 174.792 176.600 0.092 0.000 0.932 657 K CA -0.591 55.772 56.287 0.127 0.000 0.838 657 K CB 2.710 35.250 32.500 0.067 0.000 1.366 657 K HN 0.113 nan 8.250 nan 0.000 0.425 658 L N 0.867 122.120 121.223 0.050 0.000 2.409 658 L HA 0.625 4.966 4.340 0.001 0.000 0.262 658 L C -1.370 175.499 176.870 -0.001 0.000 0.992 658 L CA -0.313 54.506 54.840 -0.035 0.000 0.817 658 L CB 1.973 43.998 42.059 -0.057 0.000 1.350 658 L HN 0.619 nan 8.230 nan 0.000 0.411 659 K N 1.610 121.964 120.400 -0.075 0.000 2.427 659 K HA 0.667 4.988 4.320 0.001 0.000 0.252 659 K C -1.631 174.899 176.600 -0.116 0.000 0.931 659 K CA -0.459 55.787 56.287 -0.069 0.000 0.793 659 K CB 2.016 34.459 32.500 -0.094 0.000 1.211 659 K HN 0.684 nan 8.250 nan 0.000 0.426 660 T N 2.844 117.341 114.554 -0.095 0.000 3.008 660 T HA 0.211 4.562 4.350 0.001 0.000 0.328 660 T C -1.279 173.303 174.700 -0.198 0.000 1.020 660 T CA -0.585 61.429 62.100 -0.144 0.000 1.043 660 T CB 0.605 69.417 68.868 -0.094 0.000 1.010 660 T HN 0.590 nan 8.240 nan 0.000 0.466 661 E N 4.785 124.774 120.200 -0.352 0.000 2.299 661 E HA 0.262 4.613 4.350 0.001 0.000 0.272 661 E C 0.170 176.647 176.600 -0.204 0.000 1.043 661 E CA -0.117 56.073 56.400 -0.350 0.000 0.895 661 E CB 1.058 30.449 29.700 -0.515 0.000 1.011 661 E HN 0.584 nan 8.360 nan 0.000 0.432 662 L N 2.487 123.663 121.223 -0.078 0.000 2.657 662 L HA 0.200 4.541 4.340 0.001 0.000 0.240 662 L C 1.960 178.870 176.870 0.068 0.000 1.151 662 L CA -0.470 54.359 54.840 -0.017 0.000 0.831 662 L CB 0.206 42.248 42.059 -0.029 0.000 1.539 662 L HN 0.500 nan 8.230 nan 0.000 0.511 663 K N 0.044 120.473 120.400 0.048 0.000 2.026 663 K HA -0.148 4.173 4.320 0.001 0.000 0.208 663 K C 0.035 176.652 176.600 0.028 0.000 1.048 663 K CA 1.764 58.075 56.287 0.040 0.000 0.929 663 K CB 0.138 32.650 32.500 0.020 0.000 0.713 663 K HN 0.819 nan 8.250 nan 0.000 0.439 664 N N -2.927 115.806 118.700 0.055 0.000 3.179 664 N HA -0.066 4.674 4.740 0.001 0.000 0.250 664 N C 0.013 175.578 175.510 0.092 0.000 1.507 664 N CA -0.700 52.367 53.050 0.029 0.000 0.883 664 N CB 0.638 39.112 38.487 -0.021 0.000 1.435 664 N HN -0.068 nan 8.380 nan 0.000 0.532 665 Q N -0.173 119.671 119.800 0.073 0.000 1.978 665 Q HA -0.316 4.025 4.340 0.001 0.000 0.211 665 Q C 0.603 176.648 176.000 0.074 0.000 1.013 665 Q CA 2.755 58.607 55.803 0.080 0.000 0.869 665 Q CB -0.320 28.445 28.738 0.045 0.000 0.953 665 Q HN 0.681 nan 8.270 nan 0.000 0.415 666 E N 0.284 120.516 120.200 0.053 0.000 2.169 666 E HA -0.252 4.099 4.350 0.001 0.000 0.202 666 E C 1.750 178.402 176.600 0.086 0.000 1.016 666 E CA 1.957 58.388 56.400 0.051 0.000 0.817 666 E CB -0.301 29.420 29.700 0.035 0.000 0.736 666 E HN 0.480 nan 8.360 nan 0.000 0.462 667 M N -0.413 119.260 119.600 0.122 0.000 2.081 667 M HA -0.111 4.370 4.480 0.001 0.000 0.261 667 M C 2.175 178.653 176.300 0.296 0.000 1.075 667 M CA 1.825 57.259 55.300 0.223 0.000 1.133 667 M CB -0.122 32.597 32.600 0.199 0.000 1.330 667 M HN 0.180 nan 8.290 nan 0.000 0.414 668 A N 0.180 123.116 122.820 0.194 0.000 1.892 668 A HA -0.223 4.098 4.320 0.001 0.000 0.218 668 A C 2.016 179.699 177.584 0.164 0.000 1.188 668 A CA 2.538 54.677 52.037 0.169 0.000 0.631 668 A CB -1.755 17.297 19.000 0.088 0.000 0.822 668 A HN 0.723 nan 8.150 nan 0.000 0.447 669 T N -2.325 112.293 114.554 0.107 0.000 3.308 669 T HA 0.198 4.548 4.350 0.001 0.000 0.255 669 T C 1.311 176.041 174.700 0.050 0.000 1.162 669 T CA 1.012 63.151 62.100 0.064 0.000 1.031 669 T CB -0.184 68.705 68.868 0.036 0.000 0.973 669 T HN 0.388 nan 8.240 nan 0.000 0.544 670 L N -1.263 120.011 121.223 0.085 0.000 2.362 670 L HA 0.413 4.754 4.340 0.001 0.000 0.204 670 L C 0.914 177.705 176.870 -0.131 0.000 1.060 670 L CA 0.360 55.161 54.840 -0.065 0.000 0.827 670 L CB 0.278 42.244 42.059 -0.155 0.000 1.027 670 L HN 0.195 nan 8.230 nan 0.000 0.474 671 F N -0.132 119.836 119.950 0.030 0.000 2.660 671 F HA 0.199 4.727 4.527 0.002 0.000 0.302 671 F C 1.959 177.778 175.800 0.031 0.000 1.103 671 F CA -0.059 57.969 58.000 0.046 0.000 1.340 671 F CB -0.295 38.750 39.000 0.075 0.000 1.048 671 F HN -0.054 nan 8.300 nan 0.000 0.551 672 K N 0.394 120.883 120.400 0.150 0.000 2.147 672 K HA -0.161 4.159 4.320 0.001 0.000 0.205 672 K C 0.339 176.951 176.600 0.020 0.000 1.049 672 K CA 1.676 57.998 56.287 0.059 0.000 0.936 672 K CB 0.075 32.590 32.500 0.026 0.000 0.722 672 K HN 0.118 nan 8.250 nan 0.000 0.446 673 D N -0.432 119.986 120.400 0.029 0.000 2.540 673 D HA 0.103 4.744 4.640 0.001 0.000 0.229 673 D C -0.729 175.589 176.300 0.031 0.000 1.250 673 D CA -0.013 53.994 54.000 0.012 0.000 0.817 673 D CB 0.689 41.486 40.800 -0.005 0.000 1.060 673 D HN -0.048 nan 8.370 nan 0.000 0.508 674 K N 0.476 120.917 120.400 0.069 0.000 2.109 674 K HA 0.395 4.716 4.320 0.001 0.000 0.243 674 K C 0.165 176.838 176.600 0.122 0.000 1.006 674 K CA -0.549 55.786 56.287 0.080 0.000 0.917 674 K CB 0.712 33.256 32.500 0.074 0.000 1.081 674 K HN -0.197 nan 8.250 nan 0.000 0.468 675 N N 0.759 119.524 118.700 0.108 0.000 2.426 675 N HA 0.320 5.061 4.740 0.001 0.000 0.275 675 N C -0.775 174.848 175.510 0.189 0.000 1.019 675 N CA -0.359 52.757 53.050 0.111 0.000 0.941 675 N CB 1.199 39.695 38.487 0.015 0.000 1.123 675 N HN 0.369 nan 8.380 nan 0.000 0.486 676 V N -1.056 118.985 119.914 0.211 0.000 3.158 676 V HA 0.624 4.745 4.120 0.001 0.000 0.311 676 V C -0.929 175.263 176.094 0.164 0.000 1.181 676 V CA -1.010 61.420 62.300 0.218 0.000 1.054 676 V CB 2.635 34.595 31.823 0.228 0.000 1.085 676 V HN 0.317 nan 8.190 nan 0.000 0.446 677 D N 1.251 121.719 120.400 0.114 0.000 2.391 677 D HA 0.622 5.263 4.640 0.001 0.000 0.245 677 D C -0.781 175.523 176.300 0.007 0.000 1.069 677 D CA 0.062 54.103 54.000 0.067 0.000 0.831 677 D CB 2.341 43.163 40.800 0.037 0.000 1.204 677 D HN 0.574 nan 8.370 nan 0.000 0.503 678 I N 2.209 122.763 120.570 -0.027 0.000 2.359 678 I HA 0.282 4.452 4.170 0.001 0.000 0.294 678 I C -0.947 175.144 176.117 -0.043 0.000 0.987 678 I CA -0.848 60.402 61.300 -0.083 0.000 1.225 678 I CB 1.190 39.077 38.000 -0.189 0.000 1.366 678 I HN 0.260 nan 8.210 nan 0.000 0.466 679 Y N 5.193 125.415 120.300 -0.129 0.000 2.315 679 Y HA 0.680 5.230 4.550 0.001 0.000 0.324 679 Y C -0.191 175.615 175.900 -0.157 0.000 1.062 679 Y CA -0.358 57.664 58.100 -0.130 0.000 1.159 679 Y CB 1.665 40.072 38.460 -0.088 0.000 1.145 679 Y HN 0.624 nan 8.280 nan 0.000 0.442 680 G N 2.407 110.974 108.800 -0.389 0.000 2.559 680 G HA2 0.496 4.456 3.960 0.001 0.000 0.291 680 G HA3 0.496 4.456 3.960 0.001 0.000 0.291 680 G C -2.212 172.490 174.900 -0.330 0.000 1.424 680 G CA -0.825 44.126 45.100 -0.248 0.000 0.786 680 G HN 0.404 nan 8.290 nan 0.000 0.485 681 V N 1.672 121.467 119.914 -0.198 0.000 2.407 681 V HA 0.536 4.657 4.120 0.001 0.000 0.278 681 V C 0.028 176.047 176.094 -0.125 0.000 1.037 681 V CA -0.723 61.450 62.300 -0.211 0.000 0.900 681 V CB 1.077 32.822 31.823 -0.128 0.000 0.983 681 V HN 0.877 nan 8.190 nan 0.000 0.459 682 E N 5.195 125.263 120.200 -0.220 0.000 2.232 682 E HA 0.526 4.877 4.350 0.001 0.000 0.264 682 E C -1.442 174.997 176.600 -0.269 0.000 0.973 682 E CA -0.812 55.421 56.400 -0.278 0.000 0.849 682 E CB 2.387 31.811 29.700 -0.461 0.000 1.198 682 E HN 0.655 nan 8.360 nan 0.000 0.407 683 Y N -1.496 118.574 120.300 -0.385 0.000 2.470 683 Y HA 0.498 5.049 4.550 0.001 0.000 0.341 683 Y C -0.700 175.003 175.900 -0.327 0.000 1.021 683 Y CA -1.112 56.782 58.100 -0.343 0.000 1.025 683 Y CB 0.770 39.180 38.460 -0.084 0.000 1.266 683 Y HN 0.322 nan 8.280 nan 0.000 0.448 684 Y N 0.104 120.471 120.300 0.111 0.000 2.479 684 Y HA 0.131 4.682 4.550 0.002 0.000 0.283 684 Y C 0.929 176.902 175.900 0.122 0.000 1.109 684 Y CA 0.103 58.224 58.100 0.034 0.000 1.239 684 Y CB -0.353 38.129 38.460 0.036 0.000 1.108 684 Y HN 0.788 nan 8.280 nan 0.000 0.548 685 H N 2.165 121.389 119.070 0.258 0.000 3.026 685 H HA 0.258 4.815 4.556 0.001 0.000 0.289 685 H C -0.086 175.365 175.328 0.206 0.000 1.022 685 H CA -0.204 55.949 56.048 0.175 0.000 1.477 685 H CB -0.436 29.404 29.762 0.130 0.000 1.510 685 H HN 0.250 nan 8.280 nan 0.000 0.535 686 L N 3.818 124.893 121.223 -0.246 0.000 3.362 686 L HA -0.251 4.090 4.340 0.001 0.000 0.613 686 L C -0.831 176.077 176.870 0.063 0.000 1.318 686 L CA 0.211 54.939 54.840 -0.187 0.000 1.019 686 L CB -1.861 40.130 42.059 -0.113 0.000 1.696 686 L HN 0.691 nan 8.230 nan 0.000 0.866 687 c N 1.891 120.414 118.600 -0.127 0.000 2.431 687 c HA 0.760 5.331 4.570 0.001 0.000 0.321 687 c C -0.286 173.703 174.090 -0.167 0.000 1.202 687 c CA -0.452 55.859 56.329 -0.029 0.000 1.398 687 c CB 1.044 43.488 42.510 -0.110 0.000 2.047 687 c HN 0.339 nan 8.230 nan 0.000 0.465 688 Y N 5.678 125.973 120.300 -0.009 0.000 2.364 688 Y HA 0.659 5.210 4.550 0.002 0.000 0.340 688 Y C 0.247 176.123 175.900 -0.040 0.000 0.975 688 Y CA -0.783 57.306 58.100 -0.019 0.000 1.089 688 Y CB 1.349 39.802 38.460 -0.012 0.000 1.192 688 Y HN 0.594 nan 8.280 nan 0.000 0.454 689 L N 0.909 122.196 121.223 0.106 0.000 3.223 689 L HA 0.516 4.857 4.340 0.001 0.000 0.168 689 L C -0.332 176.561 176.870 0.038 0.000 1.239 689 L CA 0.229 55.095 54.840 0.043 0.000 0.856 689 L CB 0.789 42.857 42.059 0.015 0.000 1.415 689 L HN 0.709 nan 8.230 nan 0.000 0.562 690 C N -0.633 118.687 119.300 0.033 0.000 3.090 690 C HA 0.302 4.762 4.460 0.001 0.000 0.305 690 C C 1.498 176.505 174.990 0.029 0.000 1.292 690 C CA -0.264 58.769 59.018 0.024 0.000 1.482 690 C CB 1.480 29.224 27.740 0.007 0.000 1.897 690 C HN 0.786 nan 8.230 nan 0.000 0.469 691 E N 1.355 121.571 120.200 0.026 0.000 2.130 691 E HA -0.221 4.130 4.350 0.001 0.000 0.196 691 E C 0.474 177.082 176.600 0.013 0.000 0.998 691 E CA 1.511 57.926 56.400 0.025 0.000 0.806 691 E CB -0.249 29.463 29.700 0.020 0.000 0.738 691 E HN 0.631 nan 8.360 nan 0.000 0.459 692 N N 1.018 119.723 118.700 0.008 0.000 2.322 692 N HA 0.190 4.931 4.740 0.001 0.000 0.216 692 N C -0.730 174.781 175.510 0.002 0.000 1.144 692 N CA 0.436 53.488 53.050 0.003 0.000 0.830 692 N CB 1.055 39.543 38.487 0.001 0.000 1.034 692 N HN 0.178 nan 8.380 nan 0.000 0.484 693 A N 0.783 123.605 122.820 0.003 0.000 2.311 693 A HA 0.446 4.767 4.320 0.001 0.000 0.306 693 A C -0.101 177.481 177.584 -0.003 0.000 1.189 693 A CA -0.633 51.406 52.037 0.003 0.000 0.791 693 A CB 1.458 20.463 19.000 0.008 0.000 1.172 693 A HN 0.096 nan 8.150 nan 0.000 0.481 694 E N 1.363 121.560 120.200 -0.004 0.000 2.222 694 E HA 0.636 4.987 4.350 0.001 0.000 0.267 694 E C -0.777 175.823 176.600 0.001 0.000 0.963 694 E CA -1.108 55.286 56.400 -0.010 0.000 0.837 694 E CB 1.218 30.910 29.700 -0.014 0.000 1.183 694 E HN 0.605 nan 8.360 nan 0.000 0.403 695 R N 0.114 120.613 120.500 -0.002 0.000 3.096 695 R HA -0.078 4.262 4.340 0.001 0.000 0.261 695 R C -0.924 175.422 176.300 0.078 0.000 0.988 695 R CA 0.037 56.149 56.100 0.020 0.000 0.661 695 R CB -2.236 28.075 30.300 0.017 0.000 1.274 695 R HN 0.440 nan 8.270 nan 0.000 0.416 696 S N -0.142 115.601 115.700 0.071 0.000 2.726 696 S HA 0.940 5.411 4.470 0.001 0.000 0.308 696 S C -0.397 174.267 174.600 0.107 0.000 1.115 696 S CA -0.248 57.996 58.200 0.074 0.000 0.965 696 S CB 2.262 65.469 63.200 0.011 0.000 1.145 696 S HN 0.589 nan 8.310 nan 0.000 0.532 697 A N 0.617 123.411 122.820 -0.043 0.000 2.491 697 A HA 0.631 4.952 4.320 0.001 0.000 0.293 697 A C -0.926 176.450 177.584 -0.346 0.000 1.047 697 A CA -0.536 51.390 52.037 -0.184 0.000 0.735 697 A CB 0.379 19.151 19.000 -0.381 0.000 1.281 697 A HN 0.784 nan 8.150 nan 0.000 0.398 698 c N 1.960 120.236 118.600 -0.540 0.000 2.470 698 c HA 0.951 5.522 4.570 0.001 0.000 0.341 698 c C 0.148 173.926 174.090 -0.519 0.000 1.190 698 c CA -0.216 55.761 56.329 -0.587 0.000 1.904 698 c CB 0.715 42.714 42.510 -0.851 0.000 2.354 698 c HN 0.951 nan 8.230 nan 0.000 0.509 699 I N -1.321 119.129 120.570 -0.201 0.000 3.298 699 I HA 0.632 4.802 4.170 0.001 0.000 0.315 699 I C -2.196 174.026 176.117 0.175 0.000 1.293 699 I CA -0.863 60.490 61.300 0.088 0.000 0.926 699 I CB 1.676 39.653 38.000 -0.038 0.000 1.321 699 I HN 0.461 nan 8.210 nan 0.000 0.487 700 Y N 1.396 121.738 120.300 0.069 0.000 2.361 700 Y HA 0.732 5.282 4.550 0.001 0.000 0.337 700 Y C 0.836 176.748 175.900 0.020 0.000 0.965 700 Y CA 0.133 58.267 58.100 0.057 0.000 1.091 700 Y CB 1.507 40.015 38.460 0.080 0.000 1.182 700 Y HN 1.136 nan 8.280 nan 0.000 0.450 701 G N 1.712 110.551 108.800 0.066 0.000 2.575 701 G HA2 0.160 4.120 3.960 0.001 0.000 0.267 701 G HA3 0.160 4.120 3.960 0.001 0.000 0.267 701 G C 0.663 175.523 174.900 -0.066 0.000 1.264 701 G CA 0.222 45.309 45.100 -0.020 0.000 0.935 701 G HN 1.938 nan 8.290 nan 0.000 0.568 702 G N -3.170 105.582 108.800 -0.080 0.000 2.171 702 G HA2 0.198 4.159 3.960 0.001 0.000 0.238 702 G HA3 0.198 4.159 3.960 0.001 0.000 0.238 702 G C 0.052 174.889 174.900 -0.104 0.000 1.039 702 G CA 0.751 45.810 45.100 -0.069 0.000 0.759 702 G HN 1.871 nan 8.290 nan 0.000 0.501 703 V N 0.924 120.743 119.914 -0.158 0.000 2.540 703 V HA 0.912 5.033 4.120 0.001 0.000 0.302 703 V C 0.377 176.409 176.094 -0.103 0.000 1.035 703 V CA 0.192 62.369 62.300 -0.206 0.000 0.873 703 V CB 1.998 33.543 31.823 -0.464 0.000 0.992 703 V HN 1.022 nan 8.190 nan 0.000 0.428 704 T N 0.646 115.220 114.554 0.034 0.000 2.923 704 T HA 0.473 4.824 4.350 0.001 0.000 0.311 704 T C -0.587 174.236 174.700 0.206 0.000 1.183 704 T CA -0.957 61.229 62.100 0.144 0.000 1.020 704 T CB 1.553 70.466 68.868 0.075 0.000 1.165 704 T HN 0.420 nan 8.240 nan 0.000 0.482 705 N N 1.106 119.948 118.700 0.237 0.000 2.381 705 N HA 0.007 4.748 4.740 0.001 0.000 0.241 705 N C 0.762 176.373 175.510 0.167 0.000 1.279 705 N CA -0.198 52.973 53.050 0.202 0.000 0.896 705 N CB 0.523 39.090 38.487 0.133 0.000 1.118 705 N HN 0.764 nan 8.380 nan 0.000 0.438 706 H N 0.576 119.698 119.070 0.086 0.000 2.439 706 H HA -0.002 4.554 4.556 0.001 0.000 0.299 706 H C -0.146 175.225 175.328 0.072 0.000 1.033 706 H CA 0.488 56.575 56.048 0.065 0.000 1.348 706 H CB 0.535 30.333 29.762 0.061 0.000 1.449 706 H HN 0.649 nan 8.280 nan 0.000 0.544 707 E N 0.886 121.254 120.200 0.280 0.000 2.290 707 E HA 0.232 4.582 4.350 0.001 0.000 0.277 707 E C 0.841 177.499 176.600 0.097 0.000 1.035 707 E CA 0.492 57.017 56.400 0.209 0.000 0.873 707 E CB 1.112 30.916 29.700 0.173 0.000 1.029 707 E HN 0.559 nan 8.360 nan 0.000 0.419 708 G N 5.171 114.018 108.800 0.077 0.000 2.900 708 G HA2 -0.481 3.480 3.960 0.001 0.000 0.223 708 G HA3 -0.481 3.480 3.960 0.001 0.000 0.223 708 G C 1.115 176.043 174.900 0.047 0.000 1.293 708 G CA 0.456 45.587 45.100 0.052 0.000 0.792 708 G HN 0.619 nan 8.290 nan 0.000 0.527 709 N N 1.383 120.107 118.700 0.042 0.000 2.586 709 N HA -0.094 4.647 4.740 0.001 0.000 0.191 709 N C 0.813 176.360 175.510 0.062 0.000 1.085 709 N CA 1.628 54.701 53.050 0.038 0.000 0.921 709 N CB -0.408 38.098 38.487 0.030 0.000 0.954 709 N HN 0.855 nan 8.380 nan 0.000 0.448 710 H N -0.633 118.391 119.070 -0.077 0.000 2.505 710 H HA 0.347 4.904 4.556 0.001 0.000 0.351 710 H C -0.443 174.858 175.328 -0.046 0.000 1.151 710 H CA -0.743 55.255 56.048 -0.085 0.000 1.339 710 H CB 0.682 30.359 29.762 -0.141 0.000 1.483 710 H HN 0.005 nan 8.280 nan 0.000 0.558 711 L N 3.057 124.341 121.223 0.103 0.000 2.333 711 L HA 0.155 4.496 4.340 0.001 0.000 0.269 711 L C 1.122 177.851 176.870 -0.236 0.000 1.010 711 L CA -0.905 53.889 54.840 -0.077 0.000 0.818 711 L CB 2.100 44.168 42.059 0.015 0.000 1.306 711 L HN 0.742 nan 8.230 nan 0.000 0.430 712 E N 1.234 121.336 120.200 -0.164 0.000 2.001 712 E HA -0.011 4.340 4.350 0.001 0.000 0.193 712 E C -0.046 176.510 176.600 -0.073 0.000 0.994 712 E CA 1.401 57.718 56.400 -0.139 0.000 0.815 712 E CB 0.141 29.789 29.700 -0.086 0.000 0.770 712 E HN 0.283 nan 8.360 nan 0.000 0.453 713 I N 1.306 121.852 120.570 -0.041 0.000 2.460 713 I HA 0.192 4.363 4.170 0.001 0.000 0.298 713 I C -2.311 173.803 176.117 -0.006 0.000 0.989 713 I CA -2.644 58.645 61.300 -0.017 0.000 1.173 713 I CB 1.033 39.024 38.000 -0.016 0.000 1.338 713 I HN -0.181 nan 8.210 nan 0.000 0.456 714 P HA 0.037 nan 4.420 nan 0.000 0.261 714 P C -0.660 176.633 177.300 -0.011 0.000 1.203 714 P CA -0.281 62.822 63.100 0.004 0.000 0.767 714 P CB 0.229 31.933 31.700 0.008 0.000 0.785 715 K N 4.059 124.451 120.400 -0.014 0.000 2.355 715 K HA 0.089 4.410 4.320 0.001 0.000 0.270 715 K C -0.062 176.514 176.600 -0.039 0.000 1.003 715 K CA 0.325 56.597 56.287 -0.025 0.000 0.957 715 K CB 0.374 32.860 32.500 -0.023 0.000 0.939 715 K HN 0.158 nan 8.250 nan 0.000 0.482 716 K N 5.174 125.545 120.400 -0.048 0.000 2.334 716 K HA 0.318 4.639 4.320 0.001 0.000 0.265 716 K C -0.349 176.198 176.600 -0.088 0.000 1.039 716 K CA -0.321 55.925 56.287 -0.067 0.000 0.920 716 K CB 0.629 33.094 32.500 -0.059 0.000 1.160 716 K HN 0.583 nan 8.250 nan 0.000 0.451 717 I N 2.721 123.221 120.570 -0.116 0.000 2.359 717 I HA 0.239 4.410 4.170 0.001 0.000 0.294 717 I C 0.046 176.038 176.117 -0.207 0.000 0.987 717 I CA -1.198 60.017 61.300 -0.142 0.000 1.225 717 I CB 1.702 39.617 38.000 -0.142 0.000 1.366 717 I HN 0.050 nan 8.210 nan 0.000 0.466 718 V N 6.928 126.719 119.914 -0.204 0.000 2.472 718 V HA 0.361 4.481 4.120 0.001 0.000 0.290 718 V C 0.006 175.913 176.094 -0.312 0.000 1.037 718 V CA -0.661 61.487 62.300 -0.253 0.000 0.908 718 V CB 1.945 33.666 31.823 -0.169 0.000 0.985 718 V HN 0.388 nan 8.190 nan 0.000 0.454 719 V N 5.007 124.644 119.914 -0.463 0.000 2.417 719 V HA 0.431 4.552 4.120 0.001 0.000 0.291 719 V C -0.057 175.899 176.094 -0.231 0.000 1.024 719 V CA -0.966 61.063 62.300 -0.451 0.000 0.861 719 V CB 1.577 32.888 31.823 -0.853 0.000 0.985 719 V HN 0.823 nan 8.190 nan 0.000 0.436 720 K N 3.864 124.177 120.400 -0.146 0.000 2.240 720 K HA 0.663 4.984 4.320 0.001 0.000 0.271 720 K C -1.094 175.459 176.600 -0.078 0.000 1.018 720 K CA -0.555 55.677 56.287 -0.091 0.000 0.874 720 K CB 2.002 34.433 32.500 -0.114 0.000 1.098 720 K HN 0.450 nan 8.250 nan 0.000 0.458 721 V N 2.247 122.147 119.914 -0.024 0.000 2.435 721 V HA 0.268 4.389 4.120 0.001 0.000 0.290 721 V C -0.129 175.884 176.094 -0.134 0.000 1.030 721 V CA -0.692 61.580 62.300 -0.046 0.000 0.881 721 V CB 1.606 33.467 31.823 0.063 0.000 0.983 721 V HN 0.737 nan 8.190 nan 0.000 0.445 722 S N 4.885 120.432 115.700 -0.254 0.000 2.638 722 S HA 0.816 5.287 4.470 0.001 0.000 0.298 722 S C -0.515 173.998 174.600 -0.146 0.000 1.111 722 S CA -0.556 57.481 58.200 -0.270 0.000 1.027 722 S CB 1.497 64.377 63.200 -0.533 0.000 1.064 722 S HN 0.570 nan 8.310 nan 0.000 0.525 723 I N 1.533 122.055 120.570 -0.081 0.000 2.611 723 I HA 0.201 4.371 4.170 0.001 0.000 0.287 723 I C -1.342 174.774 176.117 -0.000 0.000 1.184 723 I CA -0.454 60.848 61.300 0.003 0.000 1.054 723 I CB 1.959 39.992 38.000 0.056 0.000 1.257 723 I HN 0.516 nan 8.210 nan 0.000 0.435 724 D N 5.323 125.735 120.400 0.020 0.000 2.689 724 D HA -0.191 4.450 4.640 0.001 0.000 0.237 724 D C 1.205 177.503 176.300 -0.003 0.000 1.148 724 D CA 1.879 55.888 54.000 0.015 0.000 0.656 724 D CB -0.766 40.039 40.800 0.008 0.000 1.050 724 D HN 1.165 nan 8.370 nan 0.000 0.426 725 G N -0.421 108.371 108.800 -0.014 0.000 2.507 725 G HA2 -0.375 3.585 3.960 0.001 0.000 0.240 725 G HA3 -0.375 3.585 3.960 0.001 0.000 0.240 725 G C 0.628 175.493 174.900 -0.059 0.000 1.119 725 G CA 0.441 45.524 45.100 -0.028 0.000 0.664 725 G HN 0.863 nan 8.290 nan 0.000 0.516 726 I N -0.588 119.953 120.570 -0.049 0.000 2.471 726 I HA 0.526 4.697 4.170 0.001 0.000 0.286 726 I C 0.457 176.530 176.117 -0.073 0.000 1.079 726 I CA -0.465 60.805 61.300 -0.051 0.000 1.398 726 I CB 1.230 39.211 38.000 -0.032 0.000 1.403 726 I HN 0.180 nan 8.210 nan 0.000 0.530 727 Q N 4.797 124.548 119.800 -0.082 0.000 2.534 727 Q HA 0.163 4.504 4.340 0.001 0.000 0.223 727 Q C 0.241 176.208 176.000 -0.054 0.000 1.239 727 Q CA -0.233 55.514 55.803 -0.094 0.000 0.936 727 Q CB 0.752 29.430 28.738 -0.100 0.000 1.457 727 Q HN 0.957 nan 8.270 nan 0.000 0.547 728 S N 2.906 118.582 115.700 -0.040 0.000 2.428 728 S HA -0.003 4.468 4.470 0.001 0.000 0.230 728 S C 0.335 174.934 174.600 -0.003 0.000 1.014 728 S CA 0.679 58.869 58.200 -0.017 0.000 0.957 728 S CB -0.070 63.126 63.200 -0.007 0.000 0.784 728 S HN 0.640 nan 8.310 nan 0.000 0.499 729 L N -3.196 118.031 121.223 0.006 0.000 2.656 729 L HA 0.852 5.193 4.340 0.001 0.000 0.252 729 L C -1.052 175.858 176.870 0.067 0.000 1.129 729 L CA -0.817 54.046 54.840 0.038 0.000 0.962 729 L CB 1.282 43.376 42.059 0.058 0.000 1.565 729 L HN -0.246 nan 8.230 nan 0.000 0.389 730 S N -0.411 115.360 115.700 0.119 0.000 2.537 730 S HA 0.888 5.359 4.470 0.001 0.000 0.271 730 S C -1.433 173.311 174.600 0.240 0.000 1.148 730 S CA -0.351 57.932 58.200 0.139 0.000 0.868 730 S CB 1.658 64.868 63.200 0.016 0.000 1.115 730 S HN 1.105 nan 8.310 nan 0.000 0.461 731 F N -0.717 119.161 119.950 -0.120 0.000 2.789 731 F HA 0.879 5.407 4.527 0.002 0.000 0.319 731 F C -1.609 174.054 175.800 -0.229 0.000 1.168 731 F CA -1.071 56.803 58.000 -0.210 0.000 0.934 731 F CB 0.443 39.201 39.000 -0.403 0.000 1.375 731 F HN 0.342 nan 8.300 nan 0.000 0.480 732 D N 1.057 121.277 120.400 -0.300 0.000 2.419 732 D HA 0.748 5.389 4.640 0.001 0.000 0.234 732 D C -0.702 175.420 176.300 -0.296 0.000 1.014 732 D CA -0.067 53.732 54.000 -0.335 0.000 0.919 732 D CB 2.515 43.214 40.800 -0.170 0.000 1.366 732 D HN 0.860 nan 8.370 nan 0.000 0.490 733 I N -3.071 117.350 120.570 -0.248 0.000 2.913 733 I HA 0.549 4.720 4.170 0.001 0.000 0.302 733 I C -0.627 175.427 176.117 -0.105 0.000 1.246 733 I CA -0.864 60.347 61.300 -0.149 0.000 1.010 733 I CB 2.641 40.545 38.000 -0.160 0.000 1.259 733 I HN 0.109 nan 8.210 nan 0.000 0.434 734 E N 1.349 121.515 120.200 -0.056 0.000 2.518 734 E HA 0.743 5.094 4.350 0.001 0.000 0.248 734 E C -0.805 175.764 176.600 -0.051 0.000 1.028 734 E CA -0.985 55.388 56.400 -0.044 0.000 0.922 734 E CB 1.885 31.577 29.700 -0.014 0.000 1.299 734 E HN 0.717 nan 8.360 nan 0.000 0.457 735 T N -0.259 114.272 114.554 -0.039 0.000 3.230 735 T HA 0.118 4.469 4.350 0.001 0.000 0.390 735 T C -1.467 173.226 174.700 -0.012 0.000 1.761 735 T CA -0.708 61.359 62.100 -0.055 0.000 1.129 735 T CB 0.516 69.337 68.868 -0.078 0.000 1.583 735 T HN 0.404 nan 8.240 nan 0.000 0.480 736 N N 2.783 121.481 118.700 -0.003 0.000 2.321 736 N HA 0.245 4.986 4.740 0.001 0.000 0.242 736 N C -0.645 174.911 175.510 0.077 0.000 1.141 736 N CA -0.060 53.034 53.050 0.073 0.000 0.864 736 N CB 0.585 39.125 38.487 0.088 0.000 1.100 736 N HN 0.478 nan 8.380 nan 0.000 0.510 737 K N 0.010 120.420 120.400 0.016 0.000 2.375 737 K HA 0.373 4.694 4.320 0.001 0.000 0.249 737 K C 0.551 177.162 176.600 0.018 0.000 0.942 737 K CA -0.621 55.672 56.287 0.011 0.000 0.806 737 K CB 2.464 34.947 32.500 -0.028 0.000 1.227 737 K HN -0.200 nan 8.250 nan 0.000 0.430 738 K N 0.817 121.233 120.400 0.027 0.000 2.243 738 K HA 0.167 4.488 4.320 0.001 0.000 0.201 738 K C 0.281 176.895 176.600 0.022 0.000 1.051 738 K CA 0.859 57.159 56.287 0.023 0.000 0.970 738 K CB 0.305 32.821 32.500 0.026 0.000 0.755 738 K HN 0.350 nan 8.250 nan 0.000 0.465 739 M N 2.103 121.718 119.600 0.025 0.000 1.987 739 M HA 0.172 4.653 4.480 0.001 0.000 0.298 739 M C -0.554 175.761 176.300 0.025 0.000 0.892 739 M CA -0.673 54.647 55.300 0.033 0.000 0.885 739 M CB 1.055 33.682 32.600 0.045 0.000 1.469 739 M HN -0.199 nan 8.290 nan 0.000 0.389 740 V N 0.707 120.632 119.914 0.018 0.000 2.997 740 V HA 0.817 4.938 4.120 0.001 0.000 0.311 740 V C 0.483 176.589 176.094 0.020 0.000 1.066 740 V CA -0.565 61.734 62.300 -0.001 0.000 1.039 740 V CB 1.130 32.936 31.823 -0.029 0.000 1.081 740 V HN 0.798 nan 8.190 nan 0.000 0.467 741 T N -0.031 114.523 114.554 0.001 0.000 2.806 741 T HA 0.616 4.967 4.350 0.001 0.000 0.290 741 T C 1.120 175.838 174.700 0.030 0.000 0.966 741 T CA 0.018 62.121 62.100 0.004 0.000 1.060 741 T CB 1.280 70.135 68.868 -0.021 0.000 0.927 741 T HN 1.416 nan 8.240 nan 0.000 0.485 742 A N 1.815 124.661 122.820 0.042 0.000 2.204 742 A HA -0.190 4.131 4.320 0.001 0.000 0.220 742 A C 2.276 179.958 177.584 0.163 0.000 1.165 742 A CA 1.762 53.852 52.037 0.089 0.000 0.671 742 A CB -0.797 18.061 19.000 -0.237 0.000 0.792 742 A HN 0.951 nan 8.150 nan 0.000 0.473 743 Q N -0.676 119.098 119.800 -0.043 0.000 2.033 743 Q HA -0.175 4.166 4.340 0.001 0.000 0.196 743 Q C 2.091 178.113 176.000 0.036 0.000 0.970 743 Q CA 1.414 57.059 55.803 -0.263 0.000 0.828 743 Q CB -0.192 28.235 28.738 -0.519 0.000 0.895 743 Q HN 0.790 nan 8.270 nan 0.000 0.440 744 E N 0.104 120.326 120.200 0.037 0.000 2.097 744 E HA -0.233 4.118 4.350 0.001 0.000 0.196 744 E C 1.972 178.596 176.600 0.040 0.000 1.000 744 E CA 1.386 57.746 56.400 -0.067 0.000 0.804 744 E CB -0.095 29.338 29.700 -0.446 0.000 0.740 744 E HN 0.398 nan 8.360 nan 0.000 0.454 745 L N 0.526 121.816 121.223 0.111 0.000 2.023 745 L HA -0.150 4.191 4.340 0.001 0.000 0.205 745 L C 2.562 179.592 176.870 0.268 0.000 1.073 745 L CA 1.213 56.149 54.840 0.160 0.000 0.745 745 L CB -0.571 41.614 42.059 0.209 0.000 0.900 745 L HN 0.226 nan 8.230 nan 0.000 0.435 746 D N -0.288 120.377 120.400 0.441 0.000 2.126 746 D HA -0.304 4.336 4.640 0.001 0.000 0.190 746 D C 2.004 178.627 176.300 0.538 0.000 1.001 746 D CA 1.689 56.030 54.000 0.567 0.000 0.841 746 D CB -0.192 41.099 40.800 0.818 0.000 0.949 746 D HN 0.277 nan 8.370 nan 0.000 0.446 747 Y N 1.589 122.139 120.300 0.416 0.000 2.006 747 Y HA -0.250 4.300 4.550 0.001 0.000 0.266 747 Y C 2.347 178.457 175.900 0.350 0.000 1.133 747 Y CA 2.480 60.831 58.100 0.419 0.000 1.098 747 Y CB -0.659 37.986 38.460 0.307 0.000 0.969 747 Y HN -0.088 nan 8.280 nan 0.000 0.482 748 K N -0.533 119.913 120.400 0.078 0.000 2.127 748 K HA -0.247 4.073 4.320 0.001 0.000 0.212 748 K C 1.962 178.576 176.600 0.023 0.000 1.050 748 K CA 2.151 58.407 56.287 -0.052 0.000 0.929 748 K CB -0.689 31.862 32.500 0.084 0.000 0.715 748 K HN 0.308 nan 8.250 nan 0.000 0.457 749 V N 1.169 121.158 119.914 0.125 0.000 2.358 749 V HA -0.242 3.879 4.120 0.001 0.000 0.246 749 V C 2.263 178.495 176.094 0.229 0.000 1.047 749 V CA 1.707 64.152 62.300 0.241 0.000 1.035 749 V CB -0.494 31.451 31.823 0.204 0.000 0.658 749 V HN 0.307 nan 8.190 nan 0.000 0.452 750 R N 0.286 120.854 120.500 0.114 0.000 2.057 750 R HA -0.138 4.203 4.340 0.001 0.000 0.229 750 R C 2.393 178.683 176.300 -0.017 0.000 1.136 750 R CA 1.390 57.480 56.100 -0.015 0.000 0.952 750 R CB -0.506 29.761 30.300 -0.056 0.000 0.848 750 R HN 0.299 nan 8.270 nan 0.000 0.430 751 K N 0.782 121.136 120.400 -0.077 0.000 2.127 751 K HA -0.278 4.043 4.320 0.001 0.000 0.212 751 K C 1.823 178.413 176.600 -0.017 0.000 1.050 751 K CA 1.789 58.015 56.287 -0.102 0.000 0.929 751 K CB -0.710 31.590 32.500 -0.334 0.000 0.715 751 K HN 0.211 nan 8.250 nan 0.000 0.457 752 Y N 1.155 121.393 120.300 -0.103 0.000 2.062 752 Y HA -0.229 4.322 4.550 0.002 0.000 0.272 752 Y C 2.377 178.144 175.900 -0.223 0.000 1.117 752 Y CA 3.148 61.166 58.100 -0.136 0.000 1.095 752 Y CB -1.162 37.224 38.460 -0.124 0.000 0.985 752 Y HN 0.346 nan 8.280 nan 0.000 0.479 753 T N -0.951 113.476 114.554 -0.212 0.000 2.896 753 T HA -0.232 4.119 4.350 0.001 0.000 0.270 753 T C 1.806 176.327 174.700 -0.298 0.000 1.104 753 T CA 1.898 63.792 62.100 -0.343 0.000 1.115 753 T CB -0.924 67.782 68.868 -0.270 0.000 0.843 753 T HN 0.490 nan 8.240 nan 0.000 0.523 754 I N 0.892 121.339 120.570 -0.204 0.000 2.494 754 I HA 0.005 4.176 4.170 0.001 0.000 0.250 754 I C 2.243 178.312 176.117 -0.080 0.000 1.112 754 I CA 0.932 62.168 61.300 -0.107 0.000 1.438 754 I CB -0.180 37.843 38.000 0.039 0.000 1.111 754 I HN 0.127 nan 8.210 nan 0.000 0.431 755 D N 0.784 121.108 120.400 -0.128 0.000 2.277 755 D HA -0.056 4.585 4.640 0.001 0.000 0.208 755 D C 1.451 177.632 176.300 -0.199 0.000 0.962 755 D CA 0.801 54.730 54.000 -0.118 0.000 0.865 755 D CB 0.104 40.840 40.800 -0.107 0.000 0.939 755 D HN 0.417 nan 8.370 nan 0.000 0.510 756 N N 0.181 118.677 118.700 -0.340 0.000 2.660 756 N HA 0.002 4.743 4.740 0.001 0.000 0.231 756 N C 1.494 176.865 175.510 -0.233 0.000 1.022 756 N CA 0.072 52.910 53.050 -0.353 0.000 1.178 756 N CB 0.040 38.140 38.487 -0.644 0.000 1.536 756 N HN -0.116 nan 8.380 nan 0.000 0.582 757 K N 1.630 121.878 120.400 -0.254 0.000 2.504 757 K HA 0.053 4.374 4.320 0.001 0.000 0.195 757 K C -0.400 176.192 176.600 -0.012 0.000 1.036 757 K CA 0.297 56.520 56.287 -0.107 0.000 0.984 757 K CB -0.139 32.297 32.500 -0.106 0.000 0.788 757 K HN 0.365 nan 8.250 nan 0.000 0.488 758 Q N -0.102 119.651 119.800 -0.079 0.000 2.418 758 Q HA -0.177 4.164 4.340 0.001 0.000 0.340 758 Q C 0.403 176.381 176.000 -0.036 0.000 1.428 758 Q CA 0.079 55.870 55.803 -0.021 0.000 0.874 758 Q CB -1.516 27.242 28.738 0.035 0.000 1.094 758 Q HN 0.104 nan 8.270 nan 0.000 0.334 759 L N 1.178 122.263 121.223 -0.229 0.000 2.071 759 L HA 0.126 4.466 4.340 0.001 0.000 0.201 759 L C 0.189 176.779 176.870 -0.467 0.000 1.076 759 L CA 1.873 56.401 54.840 -0.520 0.000 0.755 759 L CB 0.219 41.764 42.059 -0.857 0.000 0.915 759 L HN 0.462 nan 8.230 nan 0.000 0.445 760 Y N -1.013 119.272 120.300 -0.026 0.000 2.587 760 Y HA 0.601 5.152 4.550 0.001 0.000 0.337 760 Y C 0.344 176.209 175.900 -0.058 0.000 1.065 760 Y CA -0.389 57.733 58.100 0.038 0.000 1.126 760 Y CB 1.570 40.112 38.460 0.137 0.000 1.279 760 Y HN 0.101 nan 8.280 nan 0.000 0.489 761 T N -2.949 111.494 114.554 -0.186 0.000 2.711 761 T HA 0.192 4.543 4.350 0.001 0.000 0.302 761 T C -0.555 173.565 174.700 -0.968 0.000 1.373 761 T CA -1.151 60.488 62.100 -0.768 0.000 1.000 761 T CB 1.252 69.934 68.868 -0.309 0.000 1.483 761 T HN 0.561 nan 8.240 nan 0.000 0.499 762 N N 0.702 118.862 118.700 -0.901 0.000 2.715 762 N HA 0.321 5.062 4.740 0.001 0.000 0.254 762 N C 0.489 175.926 175.510 -0.123 0.000 1.306 762 N CA 1.011 53.830 53.050 -0.385 0.000 0.956 762 N CB -0.985 37.397 38.487 -0.174 0.000 1.296 762 N HN 1.003 nan 8.380 nan 0.000 0.512 763 G N 0.050 108.789 108.800 -0.102 0.000 2.441 763 G HA2 0.124 4.085 3.960 0.001 0.000 0.225 763 G HA3 0.124 4.085 3.960 0.001 0.000 0.225 763 G C -3.072 171.851 174.900 0.039 0.000 1.200 763 G CA -0.723 44.376 45.100 -0.002 0.000 0.947 763 G HN 0.140 nan 8.290 nan 0.000 0.484 764 P HA 0.346 nan 4.420 nan 0.000 0.266 764 P C 0.003 177.353 177.300 0.084 0.000 1.195 764 P CA 0.245 63.386 63.100 0.068 0.000 0.768 764 P CB 1.187 32.909 31.700 0.036 0.000 0.838 765 S N 1.720 117.506 115.700 0.144 0.000 2.617 765 S HA 0.126 4.597 4.470 0.001 0.000 0.269 765 S C 1.241 175.918 174.600 0.127 0.000 1.292 765 S CA -0.472 57.841 58.200 0.188 0.000 1.010 765 S CB 0.417 63.834 63.200 0.362 0.000 0.944 765 S HN 0.438 nan 8.310 nan 0.000 0.536 766 K N 1.335 121.838 120.400 0.171 0.000 2.186 766 K HA 0.036 4.357 4.320 0.001 0.000 0.202 766 K C -0.413 176.112 176.600 -0.125 0.000 1.052 766 K CA 0.801 57.093 56.287 0.007 0.000 0.965 766 K CB -0.011 32.480 32.500 -0.015 0.000 0.746 766 K HN 0.646 nan 8.250 nan 0.000 0.457 767 Y N -0.289 120.026 120.300 0.024 0.000 2.565 767 Y HA 0.228 4.779 4.550 0.001 0.000 0.325 767 Y C 1.253 177.130 175.900 -0.038 0.000 1.221 767 Y CA -0.967 57.149 58.100 0.027 0.000 1.316 767 Y CB 0.950 39.465 38.460 0.092 0.000 1.404 767 Y HN -0.116 nan 8.280 nan 0.000 0.527 768 E N -0.122 120.135 120.200 0.096 0.000 2.357 768 E HA 0.097 4.448 4.350 0.001 0.000 0.202 768 E C -0.473 175.991 176.600 -0.227 0.000 0.855 768 E CA 0.691 57.021 56.400 -0.116 0.000 1.048 768 E CB 0.448 30.115 29.700 -0.055 0.000 1.037 768 E HN 0.594 nan 8.360 nan 0.000 0.499 769 T N -1.038 113.539 114.554 0.038 0.000 2.906 769 T HA 0.798 5.149 4.350 0.001 0.000 0.302 769 T C -0.071 174.833 174.700 0.340 0.000 1.002 769 T CA -0.434 61.760 62.100 0.157 0.000 0.988 769 T CB 1.298 70.248 68.868 0.136 0.000 0.972 769 T HN 0.161 nan 8.240 nan 0.000 0.447 770 G N 2.650 111.806 108.800 0.593 0.000 2.620 770 G HA2 0.720 4.681 3.960 0.001 0.000 0.301 770 G HA3 0.720 4.681 3.960 0.001 0.000 0.301 770 G C -1.642 173.308 174.900 0.084 0.000 1.347 770 G CA -1.129 44.213 45.100 0.405 0.000 0.971 770 G HN 1.047 nan 8.290 nan 0.000 0.488 771 Y N 0.089 120.098 120.300 -0.485 0.000 2.609 771 Y HA 0.774 5.325 4.550 0.001 0.000 0.336 771 Y C -1.292 174.168 175.900 -0.733 0.000 1.129 771 Y CA -1.737 55.909 58.100 -0.756 0.000 1.040 771 Y CB 1.462 39.800 38.460 -0.203 0.000 1.310 771 Y HN 0.678 nan 8.280 nan 0.000 0.460 772 I N 2.703 123.059 120.570 -0.358 0.000 2.607 772 I HA 0.600 4.771 4.170 0.001 0.000 0.305 772 I C -1.237 174.963 176.117 0.140 0.000 0.995 772 I CA -1.025 60.204 61.300 -0.119 0.000 1.148 772 I CB 1.769 39.772 38.000 0.005 0.000 1.323 772 I HN 0.870 nan 8.210 nan 0.000 0.461 773 K N 5.514 125.914 120.400 -0.001 0.000 2.422 773 K HA 0.490 4.811 4.320 0.001 0.000 0.251 773 K C -2.055 174.433 176.600 -0.187 0.000 0.933 773 K CA -0.538 55.793 56.287 0.073 0.000 0.798 773 K CB 1.602 34.158 32.500 0.092 0.000 1.238 773 K HN 0.441 nan 8.250 nan 0.000 0.428 774 F N 3.639 123.372 119.950 -0.362 0.000 2.480 774 F HA 0.505 5.032 4.527 0.001 0.000 0.329 774 F C 0.052 175.602 175.800 -0.416 0.000 1.091 774 F CA -0.810 56.910 58.000 -0.466 0.000 0.972 774 F CB 1.499 40.008 39.000 -0.818 0.000 1.150 774 F HN 0.242 nan 8.300 nan 0.000 0.467 775 I N 4.505 125.014 120.570 -0.101 0.000 2.537 775 I HA 0.294 4.464 4.170 0.001 0.000 0.276 775 I C -2.648 173.441 176.117 -0.047 0.000 1.063 775 I CA -1.862 59.392 61.300 -0.078 0.000 1.144 775 I CB 1.173 39.141 38.000 -0.054 0.000 1.252 775 I HN 0.265 nan 8.210 nan 0.000 0.480 776 P HA 0.111 nan 4.420 nan 0.000 0.275 776 P C 0.686 177.990 177.300 0.008 0.000 1.228 776 P CA -0.524 62.578 63.100 0.003 0.000 0.786 776 P CB 1.088 32.806 31.700 0.029 0.000 0.927 777 K N 3.482 123.890 120.400 0.013 0.000 2.032 777 K HA -0.190 4.131 4.320 0.001 0.000 0.209 777 K C 1.263 177.872 176.600 0.016 0.000 1.048 777 K CA 2.473 58.766 56.287 0.010 0.000 0.927 777 K CB -0.741 31.765 32.500 0.010 0.000 0.712 777 K HN 0.563 nan 8.250 nan 0.000 0.441 778 N N 0.746 119.461 118.700 0.025 0.000 2.080 778 N HA -0.152 4.589 4.740 0.001 0.000 0.189 778 N C 0.264 175.792 175.510 0.030 0.000 1.036 778 N CA 1.410 54.477 53.050 0.028 0.000 0.846 778 N CB -0.117 38.391 38.487 0.034 0.000 1.015 778 N HN 0.337 nan 8.380 nan 0.000 0.423 779 K N -2.806 117.617 120.400 0.038 0.000 3.138 779 K HA 0.113 4.434 4.320 0.001 0.000 0.309 779 K C -1.594 175.042 176.600 0.060 0.000 1.090 779 K CA -0.850 55.463 56.287 0.042 0.000 0.816 779 K CB 0.329 32.854 32.500 0.042 0.000 1.476 779 K HN 0.040 nan 8.250 nan 0.000 0.380 780 E N 1.132 121.371 120.200 0.064 0.000 3.210 780 E HA -0.188 4.163 4.350 0.001 0.000 0.292 780 E C -0.688 175.976 176.600 0.107 0.000 1.931 780 E CA 1.173 57.629 56.400 0.092 0.000 1.111 780 E CB -0.678 29.089 29.700 0.113 0.000 0.794 780 E HN 0.615 nan 8.360 nan 0.000 0.342 781 S N 2.232 117.976 115.700 0.073 0.000 2.632 781 S HA 0.762 5.233 4.470 0.001 0.000 0.271 781 S C -0.124 174.557 174.600 0.136 0.000 1.260 781 S CA -0.700 57.500 58.200 -0.001 0.000 1.010 781 S CB 1.075 64.274 63.200 -0.002 0.000 0.965 781 S HN 0.463 nan 8.310 nan 0.000 0.534 782 F N -1.981 118.066 119.950 0.161 0.000 2.692 782 F HA 0.929 5.457 4.527 0.001 0.000 0.320 782 F C -1.271 174.687 175.800 0.263 0.000 1.123 782 F CA -1.556 56.529 58.000 0.141 0.000 0.961 782 F CB 0.897 39.891 39.000 -0.010 0.000 1.383 782 F HN 0.851 nan 8.300 nan 0.000 0.483 783 W N -0.468 121.066 121.300 0.389 0.000 3.066 783 W HA 0.702 5.363 4.660 0.001 0.000 0.330 783 W C -2.768 174.049 176.519 0.498 0.000 1.253 783 W CA -2.172 55.322 57.345 0.249 0.000 1.187 783 W CB 0.683 30.178 29.460 0.057 0.000 1.434 783 W HN 0.662 nan 8.180 nan 0.000 0.572 784 F N 1.302 121.528 119.950 0.460 0.000 2.532 784 F HA 0.229 4.757 4.527 0.001 0.000 0.321 784 F C 0.530 176.542 175.800 0.353 0.000 1.089 784 F CA -1.025 57.130 58.000 0.259 0.000 0.926 784 F CB 2.225 41.426 39.000 0.336 0.000 1.168 784 F HN 0.095 nan 8.300 nan 0.000 0.459 785 D N 1.447 122.118 120.400 0.452 0.000 2.313 785 D HA 0.169 4.810 4.640 0.001 0.000 0.247 785 D C 0.229 176.812 176.300 0.472 0.000 1.094 785 D CA -0.051 54.184 54.000 0.392 0.000 0.925 785 D CB 1.178 42.057 40.800 0.133 0.000 1.188 785 D HN 0.501 nan 8.370 nan 0.000 0.430 786 F N 0.863 120.985 119.950 0.286 0.000 2.754 786 F HA 0.114 4.642 4.527 0.002 0.000 0.297 786 F C 0.178 175.725 175.800 -0.422 0.000 1.122 786 F CA -0.113 57.857 58.000 -0.049 0.000 1.400 786 F CB 0.460 39.289 39.000 -0.285 0.000 1.117 786 F HN 0.134 nan 8.300 nan 0.000 0.587 787 F N 0.544 120.638 119.950 0.241 0.000 2.556 787 F HA 0.403 4.931 4.527 0.001 0.000 0.314 787 F C -2.349 173.439 175.800 -0.020 0.000 1.106 787 F CA -3.250 54.786 58.000 0.061 0.000 0.911 787 F CB 0.926 40.032 39.000 0.177 0.000 1.190 787 F HN -0.336 nan 8.300 nan 0.000 0.448 788 P HA 0.155 nan 4.420 nan 0.000 0.277 788 P C -0.604 176.928 177.300 0.387 0.000 1.271 788 P CA -0.354 62.725 63.100 -0.034 0.000 0.795 788 P CB 1.021 32.131 31.700 -0.984 0.000 1.101 789 E N 0.411 120.775 120.200 0.272 0.000 2.425 789 E HA -0.018 4.332 4.350 0.001 0.000 0.258 789 E C -1.533 175.218 176.600 0.252 0.000 1.151 789 E CA -1.139 55.291 56.400 0.049 0.000 0.958 789 E CB -0.545 29.176 29.700 0.035 0.000 0.968 789 E HN 0.347 nan 8.360 nan 0.000 0.451 790 P HA -0.196 nan 4.420 nan 0.000 0.215 790 P C -0.589 176.801 177.300 0.150 0.000 1.163 790 P CA 1.585 64.774 63.100 0.147 0.000 0.894 790 P CB 0.246 31.981 31.700 0.058 0.000 0.791 791 E N -1.045 119.217 120.200 0.104 0.000 2.176 791 E HA 0.507 4.857 4.350 0.001 0.000 0.267 791 E C -0.613 176.011 176.600 0.040 0.000 0.893 791 E CA -0.685 55.691 56.400 -0.040 0.000 0.761 791 E CB 1.110 30.788 29.700 -0.037 0.000 1.133 791 E HN 0.063 nan 8.360 nan 0.000 0.409 792 F N -1.031 118.936 119.950 0.027 0.000 2.831 792 F HA 0.619 5.147 4.527 0.001 0.000 0.318 792 F C -0.809 175.010 175.800 0.031 0.000 1.174 792 F CA -1.085 56.934 58.000 0.032 0.000 0.918 792 F CB 0.778 39.803 39.000 0.042 0.000 1.364 792 F HN 0.247 nan 8.300 nan 0.000 0.475 793 T N -2.094 112.687 114.554 0.378 0.000 2.940 793 T HA 0.416 4.767 4.350 0.001 0.000 0.288 793 T C 0.195 175.132 174.700 0.394 0.000 1.045 793 T CA -0.506 61.756 62.100 0.269 0.000 1.018 793 T CB 2.103 71.064 68.868 0.155 0.000 1.151 793 T HN 0.816 nan 8.240 nan 0.000 0.529 794 Q N 0.492 120.430 119.800 0.230 0.000 1.990 794 Q HA -0.072 4.269 4.340 0.001 0.000 0.200 794 Q C 2.573 178.483 176.000 -0.150 0.000 0.980 794 Q CA 1.747 57.616 55.803 0.110 0.000 0.832 794 Q CB -0.327 28.469 28.738 0.096 0.000 0.897 794 Q HN 0.934 nan 8.270 nan 0.000 0.427 795 S N 0.684 116.143 115.700 -0.401 0.000 2.461 795 S HA -0.193 4.278 4.470 0.001 0.000 0.246 795 S C 1.729 176.062 174.600 -0.446 0.000 1.007 795 S CA 1.215 58.946 58.200 -0.781 0.000 0.976 795 S CB -0.102 62.637 63.200 -0.769 0.000 0.763 795 S HN 0.129 nan 8.310 nan 0.000 0.508 796 K N 0.490 120.766 120.400 -0.206 0.000 2.168 796 K HA 0.028 4.348 4.320 0.001 0.000 0.201 796 K C 1.861 178.343 176.600 -0.198 0.000 1.049 796 K CA 0.762 56.961 56.287 -0.147 0.000 0.974 796 K CB -0.629 31.873 32.500 0.004 0.000 0.792 796 K HN 0.487 nan 8.250 nan 0.000 0.463 797 Y N 1.911 122.048 120.300 -0.272 0.000 2.274 797 Y HA -0.078 4.473 4.550 0.001 0.000 0.290 797 Y C 1.796 177.422 175.900 -0.456 0.000 1.145 797 Y CA 1.299 59.204 58.100 -0.325 0.000 1.203 797 Y CB -0.221 38.022 38.460 -0.362 0.000 0.984 797 Y HN -0.032 nan 8.280 nan 0.000 0.533 798 L N -0.407 120.405 121.223 -0.684 0.000 2.291 798 L HA -0.201 4.140 4.340 0.001 0.000 0.214 798 L C 2.260 178.514 176.870 -1.028 0.000 1.120 798 L CA 0.817 55.107 54.840 -0.917 0.000 0.799 798 L CB -0.539 41.141 42.059 -0.632 0.000 0.925 798 L HN 0.269 nan 8.230 nan 0.000 0.446 799 M N 0.309 119.341 119.600 -0.946 0.000 2.514 799 M HA -0.212 4.269 4.480 0.001 0.000 0.259 799 M C 2.052 178.056 176.300 -0.494 0.000 1.073 799 M CA 1.509 56.370 55.300 -0.731 0.000 1.049 799 M CB -0.567 31.787 32.600 -0.410 0.000 1.392 799 M HN 0.387 nan 8.290 nan 0.000 0.466 800 I N -3.227 116.927 120.570 -0.694 0.000 2.916 800 I HA -0.202 3.968 4.170 0.001 0.000 0.267 800 I C 0.948 176.828 176.117 -0.394 0.000 1.263 800 I CA 1.252 62.154 61.300 -0.662 0.000 1.471 800 I CB -0.770 36.608 38.000 -1.036 0.000 1.089 800 I HN 0.265 nan 8.210 nan 0.000 0.468 801 Y N 1.403 121.468 120.300 -0.392 0.000 2.625 801 Y HA 0.225 4.776 4.550 0.001 0.000 0.285 801 Y C 2.187 178.068 175.900 -0.030 0.000 1.168 801 Y CA -0.545 57.438 58.100 -0.195 0.000 1.250 801 Y CB 0.240 38.628 38.460 -0.120 0.000 1.130 801 Y HN 0.167 nan 8.280 nan 0.000 0.526 802 K N 1.138 121.608 120.400 0.116 0.000 2.211 802 K HA -0.111 4.210 4.320 0.001 0.000 0.201 802 K C 1.077 177.710 176.600 0.056 0.000 1.052 802 K CA 1.371 57.769 56.287 0.183 0.000 0.973 802 K CB 0.111 32.734 32.500 0.204 0.000 0.766 802 K HN 0.338 nan 8.250 nan 0.000 0.466 803 D N 0.223 120.615 120.400 -0.014 0.000 2.371 803 D HA -0.150 4.491 4.640 0.001 0.000 0.234 803 D C -0.026 176.250 176.300 -0.040 0.000 1.049 803 D CA 0.159 54.132 54.000 -0.045 0.000 0.907 803 D CB -0.918 39.819 40.800 -0.106 0.000 0.891 803 D HN 0.188 nan 8.370 nan 0.000 0.531 804 N N 0.442 119.126 118.700 -0.027 0.000 2.698 804 N HA -0.285 4.456 4.740 0.001 0.000 0.258 804 N C -0.945 174.542 175.510 -0.039 0.000 0.978 804 N CA 0.651 53.675 53.050 -0.043 0.000 0.777 804 N CB -0.900 37.541 38.487 -0.078 0.000 0.907 804 N HN 0.377 nan 8.380 nan 0.000 0.543 805 E N 0.188 120.349 120.200 -0.063 0.000 2.351 805 E HA 0.169 4.520 4.350 0.001 0.000 0.266 805 E C -0.340 176.250 176.600 -0.016 0.000 1.031 805 E CA 0.322 56.675 56.400 -0.078 0.000 0.911 805 E CB 0.467 30.038 29.700 -0.216 0.000 0.986 805 E HN 0.293 nan 8.360 nan 0.000 0.446 806 T N 4.191 118.759 114.554 0.023 0.000 2.950 806 T HA 0.752 5.103 4.350 0.001 0.000 0.288 806 T C -1.096 173.650 174.700 0.077 0.000 1.035 806 T CA -0.721 61.409 62.100 0.050 0.000 1.028 806 T CB 0.719 69.624 68.868 0.062 0.000 1.109 806 T HN 0.423 nan 8.240 nan 0.000 0.514 807 L N -0.830 120.440 121.223 0.078 0.000 2.789 807 L HA 0.613 4.954 4.340 0.001 0.000 0.258 807 L C -1.183 175.726 176.870 0.065 0.000 0.966 807 L CA -1.118 53.772 54.840 0.085 0.000 0.916 807 L CB 0.445 42.576 42.059 0.120 0.000 1.475 807 L HN 0.512 nan 8.230 nan 0.000 0.418 808 D N 0.810 121.242 120.400 0.053 0.000 2.414 808 D HA 0.248 4.888 4.640 0.001 0.000 0.242 808 D C 0.830 177.149 176.300 0.032 0.000 1.129 808 D CA 0.518 54.540 54.000 0.037 0.000 0.885 808 D CB 0.965 41.782 40.800 0.029 0.000 1.198 808 D HN 0.793 nan 8.370 nan 0.000 0.437 809 N N 2.907 121.618 118.700 0.019 0.000 2.368 809 N HA -0.099 4.642 4.740 0.001 0.000 0.178 809 N C 1.196 176.702 175.510 -0.007 0.000 1.076 809 N CA 0.040 53.094 53.050 0.006 0.000 0.889 809 N CB -0.043 38.442 38.487 -0.003 0.000 1.040 809 N HN 0.216 nan 8.380 nan 0.000 0.463 810 K N 1.681 122.079 120.400 -0.003 0.000 2.360 810 K HA -0.017 4.304 4.320 0.001 0.000 0.201 810 K C 0.785 177.378 176.600 -0.012 0.000 1.046 810 K CA 1.379 57.661 56.287 -0.009 0.000 0.945 810 K CB -0.316 32.181 32.500 -0.004 0.000 0.750 810 K HN 0.461 nan 8.250 nan 0.000 0.464 811 T N -3.516 111.034 114.554 -0.007 0.000 3.460 811 T HA 0.367 4.718 4.350 0.001 0.000 0.304 811 T C -0.330 174.364 174.700 -0.010 0.000 0.991 811 T CA -0.771 61.324 62.100 -0.009 0.000 0.975 811 T CB 0.193 69.060 68.868 -0.002 0.000 1.196 811 T HN -0.129 nan 8.240 nan 0.000 0.490 812 S N 1.566 117.259 115.700 -0.012 0.000 2.503 812 S HA 0.601 5.072 4.470 0.001 0.000 0.301 812 S C -0.528 174.043 174.600 -0.049 0.000 1.087 812 S CA -0.817 57.375 58.200 -0.013 0.000 1.042 812 S CB 2.013 65.227 63.200 0.025 0.000 1.043 812 S HN 0.471 nan 8.310 nan 0.000 0.489 813 Q N 1.258 121.017 119.800 -0.068 0.000 2.306 813 Q HA 0.681 5.022 4.340 0.001 0.000 0.269 813 Q C -0.960 174.934 176.000 -0.176 0.000 1.053 813 Q CA -0.791 54.946 55.803 -0.110 0.000 0.879 813 Q CB 1.878 30.563 28.738 -0.088 0.000 1.344 813 Q HN 0.555 nan 8.270 nan 0.000 0.464 814 I N 0.510 120.948 120.570 -0.219 0.000 2.769 814 I HA 0.387 4.558 4.170 0.001 0.000 0.298 814 I C -0.885 175.107 176.117 -0.208 0.000 1.128 814 I CA -0.578 60.535 61.300 -0.311 0.000 1.031 814 I CB 2.414 40.169 38.000 -0.409 0.000 1.235 814 I HN 0.517 nan 8.210 nan 0.000 0.423 815 E N 4.145 124.249 120.200 -0.161 0.000 2.331 815 E HA 0.609 4.959 4.350 0.001 0.000 0.275 815 E C -1.627 174.972 176.600 -0.002 0.000 0.895 815 E CA -0.767 55.606 56.400 -0.045 0.000 0.753 815 E CB 3.504 33.292 29.700 0.147 0.000 1.216 815 E HN 0.171 nan 8.360 nan 0.000 0.434 816 V N 2.549 122.432 119.914 -0.051 0.000 2.604 816 V HA 0.381 4.502 4.120 0.001 0.000 0.305 816 V C -1.439 174.556 176.094 -0.166 0.000 1.043 816 V CA -0.797 61.478 62.300 -0.042 0.000 0.888 816 V CB 1.063 32.918 31.823 0.053 0.000 0.995 816 V HN 0.581 nan 8.190 nan 0.000 0.429 817 Y N 4.774 124.768 120.300 -0.511 0.000 2.363 817 Y HA 0.663 5.214 4.550 0.001 0.000 0.325 817 Y C -0.182 175.524 175.900 -0.323 0.000 0.984 817 Y CA -0.692 57.119 58.100 -0.481 0.000 1.248 817 Y CB 1.372 39.352 38.460 -0.800 0.000 1.116 817 Y HN 0.406 nan 8.280 nan 0.000 0.470 818 L N 2.803 124.019 121.223 -0.011 0.000 2.330 818 L HA 0.798 5.139 4.340 0.001 0.000 0.271 818 L C -0.104 176.853 176.870 0.145 0.000 1.013 818 L CA -1.000 53.904 54.840 0.106 0.000 0.816 818 L CB 2.434 44.562 42.059 0.115 0.000 1.287 818 L HN 0.570 nan 8.230 nan 0.000 0.435 819 T N -2.541 112.127 114.554 0.191 0.000 2.847 819 T HA 0.369 4.720 4.350 0.001 0.000 0.291 819 T C -0.280 174.494 174.700 0.123 0.000 0.998 819 T CA -0.641 61.537 62.100 0.130 0.000 0.967 819 T CB 1.174 70.100 68.868 0.095 0.000 0.954 819 T HN 0.417 nan 8.240 nan 0.000 0.441 820 T N 4.324 118.910 114.554 0.052 0.000 2.814 820 T HA 0.586 4.937 4.350 0.001 0.000 0.297 820 T C -0.058 174.613 174.700 -0.049 0.000 0.956 820 T CA -0.326 61.739 62.100 -0.058 0.000 1.123 820 T CB 0.621 69.418 68.868 -0.118 0.000 0.902 820 T HN 0.653 nan 8.240 nan 0.000 0.528 821 K N 0.000 120.362 120.400 -0.064 0.000 2.780 821 K HA 0.000 4.321 4.320 0.001 0.000 0.191 821 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 821 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 821 K HN 0.000 nan 8.250 nan 0.000 0.543