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 2ja3_1_F DATA FIRST_RESID 578 DATA SEQUENCE HKTLAMDVMK PRRNDPLLTV LTQDSMTVED VETIISETTY SGFPVVVSRE DATA SEQUENCE SQRLVGFVLR RDLIISIENA RKXXXGVVST SIIYFTEHSP PLPPYTPPTL DATA SEQUENCE KLRNILDLSP FTVTDLTPME IVVDIFRKLG LRQCLVTHNG RLLGIITKKD DATA SEQUENCE VLKHIAQMXX XXXXXILFNE FL 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 578 H HA 0.000 nan 4.556 nan 0.000 0.296 578 H C 0.000 175.344 175.328 0.026 0.000 0.993 578 H CA 0.000 56.060 56.048 0.020 0.000 1.023 578 H CB 0.000 29.772 29.762 0.017 0.000 1.292 579 K N 1.900 122.315 120.400 0.025 0.000 2.379 579 K HA 0.408 4.728 4.320 0.000 0.000 0.284 579 K C 0.034 176.652 176.600 0.031 0.000 1.044 579 K CA 0.396 56.701 56.287 0.030 0.000 0.974 579 K CB 1.331 33.846 32.500 0.024 0.000 0.962 579 K HN 0.304 nan 8.250 nan 0.000 0.474 580 T N 4.777 119.358 114.554 0.045 0.000 2.749 580 T HA 0.286 4.636 4.350 0.000 0.000 0.295 580 T C -0.135 174.565 174.700 -0.001 0.000 0.936 580 T CA -0.784 61.337 62.100 0.036 0.000 1.060 580 T CB 0.004 68.925 68.868 0.088 0.000 0.904 580 T HN 0.518 nan 8.240 nan 0.000 0.500 581 L N 4.287 125.504 121.223 -0.010 0.000 2.387 581 L HA 0.562 4.902 4.340 0.000 0.000 0.266 581 L C 2.009 178.854 176.870 -0.042 0.000 1.059 581 L CA -1.088 53.741 54.840 -0.017 0.000 0.801 581 L CB 0.609 42.669 42.059 0.001 0.000 1.223 581 L HN 0.755 nan 8.230 nan 0.000 0.456 582 A N 1.732 124.533 122.820 -0.032 0.000 2.024 582 A HA -0.199 4.122 4.320 0.000 0.000 0.220 582 A C 1.945 179.512 177.584 -0.029 0.000 1.164 582 A CA 2.062 54.077 52.037 -0.037 0.000 0.643 582 A CB -0.662 18.336 19.000 -0.002 0.000 0.806 582 A HN 0.864 nan 8.150 nan 0.000 0.451 583 M N -2.234 117.358 119.600 -0.014 0.000 2.562 583 M HA 0.064 4.544 4.480 0.000 0.000 0.257 583 M C 0.237 176.527 176.300 -0.017 0.000 1.099 583 M CA 1.457 56.751 55.300 -0.009 0.000 1.099 583 M CB -0.312 32.289 32.600 0.001 0.000 1.427 583 M HN 0.024 nan 8.290 nan 0.000 0.489 584 D N 1.028 121.412 120.400 -0.026 0.000 2.348 584 D HA 0.052 4.692 4.640 0.000 0.000 0.211 584 D C 1.807 178.088 176.300 -0.032 0.000 0.998 584 D CA 0.810 54.797 54.000 -0.022 0.000 0.873 584 D CB 0.543 41.335 40.800 -0.014 0.000 0.925 584 D HN 0.399 nan 8.370 nan 0.000 0.524 585 V N 0.745 120.624 119.914 -0.058 0.000 3.556 585 V HA 0.134 4.254 4.120 0.000 0.000 0.287 585 V C 0.958 177.021 176.094 -0.052 0.000 1.422 585 V CA -0.117 62.141 62.300 -0.069 0.000 1.038 585 V CB -0.224 31.508 31.823 -0.151 0.000 0.850 585 V HN 0.131 nan 8.190 nan 0.000 0.437 586 M N 0.435 120.013 119.600 -0.037 0.000 2.243 586 M HA 0.557 5.037 4.480 0.000 0.000 0.341 586 M C -0.339 175.948 176.300 -0.022 0.000 1.130 586 M CA 0.171 55.457 55.300 -0.024 0.000 1.162 586 M CB 0.505 33.099 32.600 -0.010 0.000 1.497 586 M HN -0.134 nan 8.290 nan 0.000 0.456 587 K N 3.188 123.572 120.400 -0.027 0.000 2.138 587 K HA 0.642 4.962 4.320 0.000 0.000 0.263 587 K C -2.511 174.068 176.600 -0.034 0.000 0.965 587 K CA -1.460 54.806 56.287 -0.034 0.000 0.868 587 K CB 1.335 33.802 32.500 -0.055 0.000 1.083 587 K HN 0.459 nan 8.250 nan 0.000 0.443 588 P HA 0.288 nan 4.420 nan 0.000 0.278 588 P C -0.694 176.602 177.300 -0.007 0.000 1.258 588 P CA -0.610 62.480 63.100 -0.017 0.000 0.811 588 P CB 0.858 32.554 31.700 -0.006 0.000 1.063 589 R N 0.875 121.374 120.500 -0.000 0.000 2.583 589 R HA 0.228 4.568 4.340 0.000 0.000 0.268 589 R C 0.363 176.664 176.300 0.003 0.000 1.101 589 R CA -0.661 55.440 56.100 0.001 0.000 1.180 589 R CB 0.020 30.324 30.300 0.005 0.000 1.128 589 R HN 0.538 nan 8.270 nan 0.000 0.568 590 R N 1.946 122.447 120.500 0.001 0.000 2.561 590 R HA 0.001 4.341 4.340 0.000 0.000 0.347 590 R C -0.228 176.076 176.300 0.005 0.000 0.916 590 R CA 0.091 56.191 56.100 0.001 0.000 1.063 590 R CB -0.754 29.546 30.300 -0.001 0.000 0.916 590 R HN 0.573 nan 8.270 nan 0.000 0.410 591 N N 0.145 118.850 118.700 0.007 0.000 2.989 591 N HA -0.124 4.616 4.740 0.000 0.000 0.247 591 N C -1.532 173.987 175.510 0.016 0.000 1.119 591 N CA 0.974 54.031 53.050 0.010 0.000 0.755 591 N CB -1.012 37.480 38.487 0.009 0.000 1.100 591 N HN 0.716 nan 8.380 nan 0.000 0.550 592 D N -0.053 120.358 120.400 0.018 0.000 2.350 592 D HA 0.503 5.143 4.640 0.000 0.000 0.238 592 D C -2.019 174.300 176.300 0.032 0.000 0.989 592 D CA -1.145 52.872 54.000 0.028 0.000 0.921 592 D CB 0.731 41.549 40.800 0.030 0.000 1.297 592 D HN -0.135 nan 8.370 nan 0.000 0.490 593 P HA 0.002 nan 4.420 nan 0.000 0.264 593 P C 0.142 177.469 177.300 0.046 0.000 1.179 593 P CA 0.157 63.288 63.100 0.051 0.000 0.763 593 P CB 0.495 32.241 31.700 0.076 0.000 0.806 594 L N 2.062 123.309 121.223 0.040 0.000 2.473 594 L HA 0.021 4.361 4.340 0.000 0.000 0.265 594 L C 1.008 177.901 176.870 0.037 0.000 1.243 594 L CA -0.360 54.499 54.840 0.031 0.000 0.822 594 L CB -0.124 41.952 42.059 0.028 0.000 1.101 594 L HN 0.274 nan 8.230 nan 0.000 0.507 595 L N 1.088 122.326 121.223 0.024 0.000 2.601 595 L HA -0.057 4.283 4.340 0.000 0.000 0.277 595 L C 0.323 177.230 176.870 0.061 0.000 1.219 595 L CA 0.190 55.042 54.840 0.021 0.000 0.915 595 L CB -0.008 42.063 42.059 0.020 0.000 1.160 595 L HN 0.622 nan 8.230 nan 0.000 0.494 596 T N 3.667 118.281 114.554 0.101 0.000 3.455 596 T HA 0.209 4.559 4.350 0.000 0.000 0.286 596 T C 0.132 174.958 174.700 0.210 0.000 1.157 596 T CA -0.137 62.082 62.100 0.197 0.000 1.090 596 T CB 0.283 69.395 68.868 0.408 0.000 1.112 596 T HN 0.309 nan 8.240 nan 0.000 0.779 597 V N 4.167 124.141 119.914 0.100 0.000 3.211 597 V HA 0.693 4.813 4.120 0.000 0.000 0.319 597 V C -0.568 175.530 176.094 0.005 0.000 1.096 597 V CA -1.040 61.297 62.300 0.062 0.000 1.029 597 V CB 1.610 33.453 31.823 0.034 0.000 1.137 597 V HN 0.678 nan 8.190 nan 0.000 0.453 598 L N 2.301 123.504 121.223 -0.032 0.000 2.333 598 L HA 0.674 5.014 4.340 0.000 0.000 0.263 598 L C 0.036 176.889 176.870 -0.029 0.000 1.014 598 L CA -0.604 54.210 54.840 -0.043 0.000 0.820 598 L CB 2.235 44.249 42.059 -0.074 0.000 1.352 598 L HN 0.804 nan 8.230 nan 0.000 0.421 599 T N -2.698 111.877 114.554 0.036 0.000 2.922 599 T HA 0.315 4.665 4.350 0.000 0.000 0.281 599 T C 0.247 175.046 174.700 0.165 0.000 1.005 599 T CA -0.548 61.589 62.100 0.062 0.000 0.982 599 T CB 1.576 70.483 68.868 0.064 0.000 1.158 599 T HN 0.774 nan 8.240 nan 0.000 0.566 600 Q N -0.895 119.007 119.800 0.170 0.000 2.247 600 Q HA 0.326 4.666 4.340 0.000 0.000 0.211 600 Q C -0.198 175.945 176.000 0.239 0.000 0.861 600 Q CA -0.132 55.841 55.803 0.284 0.000 0.949 600 Q CB 0.429 29.289 28.738 0.204 0.000 1.115 600 Q HN 0.608 nan 8.270 nan 0.000 0.507 601 D N 0.306 120.804 120.400 0.163 0.000 2.292 601 D HA 0.017 4.657 4.640 0.000 0.000 0.322 601 D C -0.040 176.313 176.300 0.089 0.000 1.087 601 D CA 0.652 54.725 54.000 0.121 0.000 0.857 601 D CB 0.995 41.841 40.800 0.077 0.000 1.445 601 D HN 0.203 nan 8.370 nan 0.000 0.528 602 S N 0.213 115.962 115.700 0.081 0.000 2.499 602 S HA 0.433 4.903 4.470 0.000 0.000 0.238 602 S C 0.129 174.761 174.600 0.053 0.000 1.205 602 S CA -0.632 57.602 58.200 0.057 0.000 1.203 602 S CB 0.255 63.480 63.200 0.042 0.000 0.954 602 S HN -0.107 nan 8.310 nan 0.000 0.484 603 M N 3.118 122.756 119.600 0.064 0.000 2.190 603 M HA 0.394 4.874 4.480 0.000 0.000 0.312 603 M C -0.065 176.251 176.300 0.026 0.000 0.990 603 M CA -0.202 55.127 55.300 0.049 0.000 0.927 603 M CB 1.489 34.140 32.600 0.085 0.000 1.571 603 M HN 0.496 nan 8.290 nan 0.000 0.427 604 T N -0.696 113.863 114.554 0.010 0.000 2.934 604 T HA 0.528 4.878 4.350 0.000 0.000 0.283 604 T C 1.291 175.981 174.700 -0.016 0.000 1.005 604 T CA -0.871 61.228 62.100 -0.001 0.000 1.041 604 T CB 1.488 70.356 68.868 0.001 0.000 1.042 604 T HN 0.347 nan 8.240 nan 0.000 0.505 605 V N 1.164 121.064 119.914 -0.023 0.000 2.380 605 V HA -0.163 3.957 4.120 0.000 0.000 0.251 605 V C 2.734 178.810 176.094 -0.029 0.000 1.063 605 V CA 2.323 64.603 62.300 -0.032 0.000 1.055 605 V CB -1.022 30.782 31.823 -0.032 0.000 0.657 605 V HN 1.076 nan 8.190 nan 0.000 0.455 606 E N -0.102 120.084 120.200 -0.022 0.000 2.152 606 E HA -0.216 4.134 4.350 0.000 0.000 0.192 606 E C 1.613 178.198 176.600 -0.026 0.000 0.983 606 E CA 1.051 57.438 56.400 -0.022 0.000 0.818 606 E CB -0.015 29.676 29.700 -0.015 0.000 0.758 606 E HN 0.598 nan 8.360 nan 0.000 0.467 607 D N -0.209 120.175 120.400 -0.025 0.000 2.312 607 D HA -0.085 4.555 4.640 0.000 0.000 0.211 607 D C 1.712 177.980 176.300 -0.054 0.000 0.964 607 D CA 0.432 54.414 54.000 -0.031 0.000 0.877 607 D CB 0.407 41.196 40.800 -0.019 0.000 0.924 607 D HN 0.123 nan 8.370 nan 0.000 0.515 608 V N 0.618 120.497 119.914 -0.058 0.000 2.436 608 V HA -0.091 4.029 4.120 0.000 0.000 0.240 608 V C 2.143 178.183 176.094 -0.090 0.000 1.040 608 V CA 0.943 63.189 62.300 -0.091 0.000 1.052 608 V CB -0.364 31.418 31.823 -0.070 0.000 0.707 608 V HN 0.061 nan 8.190 nan 0.000 0.469 609 E N 1.042 121.207 120.200 -0.057 0.000 2.160 609 E HA -0.208 4.142 4.350 0.000 0.000 0.195 609 E C 2.130 178.704 176.600 -0.042 0.000 0.991 609 E CA 1.874 58.248 56.400 -0.043 0.000 0.810 609 E CB -0.272 29.411 29.700 -0.029 0.000 0.742 609 E HN 0.795 nan 8.360 nan 0.000 0.466 610 T N -1.299 113.228 114.554 -0.044 0.000 3.085 610 T HA 0.056 4.406 4.350 0.000 0.000 0.263 610 T C 1.805 176.478 174.700 -0.046 0.000 1.127 610 T CA 0.309 62.387 62.100 -0.036 0.000 1.103 610 T CB -0.015 68.837 68.868 -0.027 0.000 0.921 610 T HN 0.069 nan 8.240 nan 0.000 0.510 611 I N 0.221 120.744 120.570 -0.079 0.000 2.585 611 I HA 0.132 4.302 4.170 0.000 0.000 0.254 611 I C 2.219 178.286 176.117 -0.084 0.000 1.129 611 I CA 0.662 61.898 61.300 -0.106 0.000 1.455 611 I CB -0.057 37.806 38.000 -0.228 0.000 1.111 611 I HN 0.186 nan 8.210 nan 0.000 0.433 612 I N -0.252 120.269 120.570 -0.081 0.000 2.315 612 I HA -0.237 3.933 4.170 0.000 0.000 0.248 612 I C 2.383 178.499 176.117 -0.002 0.000 1.117 612 I CA 1.119 62.412 61.300 -0.013 0.000 1.404 612 I CB -0.266 37.729 38.000 -0.008 0.000 1.071 612 I HN 0.077 nan 8.210 nan 0.000 0.419 613 S N -0.397 115.292 115.700 -0.017 0.000 2.603 613 S HA 0.009 4.479 4.470 0.000 0.000 0.220 613 S C 1.439 176.028 174.600 -0.019 0.000 0.967 613 S CA 0.581 58.772 58.200 -0.015 0.000 0.920 613 S CB -0.109 63.082 63.200 -0.015 0.000 0.773 613 S HN 0.394 nan 8.310 nan 0.000 0.529 614 E N 0.178 120.363 120.200 -0.024 0.000 2.307 614 E HA 0.093 4.443 4.350 0.000 0.000 0.192 614 E C 0.824 177.387 176.600 -0.060 0.000 0.967 614 E CA 0.508 56.889 56.400 -0.030 0.000 1.042 614 E CB 0.130 29.818 29.700 -0.019 0.000 1.126 614 E HN 0.517 nan 8.360 nan 0.000 0.484 615 T N -0.319 114.186 114.554 -0.081 0.000 2.810 615 T HA 0.255 4.605 4.350 0.000 0.000 0.277 615 T C 0.530 175.095 174.700 -0.225 0.000 0.973 615 T CA -0.320 61.636 62.100 -0.241 0.000 0.949 615 T CB 1.374 70.016 68.868 -0.377 0.000 1.075 615 T HN 0.131 nan 8.240 nan 0.000 0.537 616 T N -1.210 113.093 114.554 -0.419 0.000 3.741 616 T HA 0.352 4.702 4.350 0.000 0.000 0.242 616 T C -0.653 173.942 174.700 -0.175 0.000 1.042 616 T CA -0.695 61.285 62.100 -0.201 0.000 1.278 616 T CB -1.130 67.666 68.868 -0.120 0.000 0.994 616 T HN 0.643 nan 8.240 nan 0.000 0.594 617 Y N 0.437 120.745 120.300 0.012 0.000 2.374 617 Y HA 0.447 4.997 4.550 0.000 0.000 0.322 617 Y C 1.938 177.700 175.900 -0.229 0.000 1.275 617 Y CA -1.253 56.757 58.100 -0.150 0.000 1.307 617 Y CB 1.192 39.464 38.460 -0.312 0.000 1.282 617 Y HN 0.175 nan 8.280 nan 0.000 0.509 618 S N 0.359 116.054 115.700 -0.008 0.000 2.355 618 S HA 0.081 4.551 4.470 0.000 0.000 0.222 618 S C 0.605 175.137 174.600 -0.113 0.000 1.031 618 S CA 1.015 59.203 58.200 -0.020 0.000 0.993 618 S CB -0.117 63.111 63.200 0.047 0.000 0.859 618 S HN 0.920 nan 8.310 nan 0.000 0.453 619 G N -0.318 108.303 108.800 -0.298 0.000 2.677 619 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 619 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 619 G C -1.901 172.430 174.900 -0.947 0.000 1.435 619 G CA -0.876 43.933 45.100 -0.485 0.000 0.826 619 G HN 0.135 nan 8.290 nan 0.000 0.491 620 F N 0.259 119.834 119.950 -0.624 0.000 2.529 620 F HA 0.541 5.068 4.527 0.000 0.000 0.320 620 F C -2.252 173.128 175.800 -0.700 0.000 1.118 620 F CA -2.129 55.588 58.000 -0.471 0.000 0.915 620 F CB 2.665 41.535 39.000 -0.216 0.000 1.161 620 F HN 0.135 nan 8.300 nan 0.000 0.445 621 P HA 0.264 nan 4.420 nan 0.000 0.272 621 P C -1.020 176.201 177.300 -0.131 0.000 1.230 621 P CA -0.440 62.605 63.100 -0.092 0.000 0.788 621 P CB 1.003 32.762 31.700 0.099 0.000 0.949 622 V N -0.043 119.774 119.914 -0.160 0.000 2.656 622 V HA 0.803 4.923 4.120 0.000 0.000 0.307 622 V C -0.298 175.732 176.094 -0.107 0.000 1.051 622 V CA -1.009 61.162 62.300 -0.216 0.000 0.893 622 V CB 1.602 33.118 31.823 -0.511 0.000 0.999 622 V HN 0.436 nan 8.190 nan 0.000 0.426 623 V N 2.098 121.975 119.914 -0.062 0.000 3.113 623 V HA 0.679 4.799 4.120 0.000 0.000 0.316 623 V C 1.048 177.144 176.094 0.003 0.000 1.125 623 V CA -0.184 62.106 62.300 -0.018 0.000 1.026 623 V CB 1.277 33.100 31.823 0.001 0.000 1.080 623 V HN 0.673 nan 8.190 nan 0.000 0.444 624 V N 0.962 120.886 119.914 0.015 0.000 2.295 624 V HA -0.007 4.113 4.120 0.000 0.000 0.246 624 V C 1.116 177.230 176.094 0.034 0.000 1.049 624 V CA 2.253 64.571 62.300 0.029 0.000 1.024 624 V CB -0.772 31.066 31.823 0.025 0.000 0.648 624 V HN 1.228 nan 8.190 nan 0.000 0.447 625 S N -2.248 113.467 115.700 0.026 0.000 2.588 625 S HA 0.486 4.956 4.470 0.000 0.000 0.269 625 S C 0.100 174.713 174.600 0.022 0.000 1.157 625 S CA -0.862 57.354 58.200 0.027 0.000 0.824 625 S CB 1.887 65.103 63.200 0.025 0.000 1.126 625 S HN 0.125 nan 8.310 nan 0.000 0.464 626 R N 0.354 120.867 120.500 0.022 0.000 2.148 626 R HA -0.028 4.312 4.340 0.000 0.000 0.227 626 R C 1.213 177.524 176.300 0.019 0.000 1.103 626 R CA 1.692 57.803 56.100 0.020 0.000 0.983 626 R CB -0.286 30.025 30.300 0.019 0.000 0.874 626 R HN 0.710 nan 8.270 nan 0.000 0.451 627 E N -0.070 120.141 120.200 0.018 0.000 2.076 627 E HA -0.095 4.255 4.350 0.000 0.000 0.190 627 E C 2.029 178.640 176.600 0.018 0.000 0.979 627 E CA 1.505 57.915 56.400 0.017 0.000 0.807 627 E CB 0.028 29.738 29.700 0.016 0.000 0.761 627 E HN 0.258 nan 8.360 nan 0.000 0.454 628 S N -0.141 115.570 115.700 0.019 0.000 2.406 628 S HA -0.097 4.373 4.470 0.000 0.000 0.224 628 S C 0.869 175.481 174.600 0.021 0.000 1.030 628 S CA 0.157 58.369 58.200 0.019 0.000 0.958 628 S CB 0.027 63.239 63.200 0.018 0.000 0.811 628 S HN 0.051 nan 8.310 nan 0.000 0.489 629 Q N 0.494 120.306 119.800 0.020 0.000 2.475 629 Q HA -0.147 4.193 4.340 0.000 0.000 0.280 629 Q C -0.816 175.197 176.000 0.021 0.000 1.234 629 Q CA 0.714 56.530 55.803 0.021 0.000 0.873 629 Q CB -1.563 27.189 28.738 0.024 0.000 1.256 629 Q HN 0.715 nan 8.270 nan 0.000 0.475 630 R N 0.244 120.754 120.500 0.017 0.000 2.254 630 R HA 0.443 4.783 4.340 0.000 0.000 0.318 630 R C 0.572 176.878 176.300 0.009 0.000 1.031 630 R CA -0.603 55.505 56.100 0.014 0.000 0.905 630 R CB 0.947 31.254 30.300 0.012 0.000 1.050 630 R HN 0.163 nan 8.270 nan 0.000 0.456 631 L N 3.852 125.080 121.223 0.007 0.000 2.455 631 L HA -0.009 4.332 4.340 0.000 0.000 0.272 631 L C 0.678 177.544 176.870 -0.007 0.000 1.174 631 L CA 0.097 54.939 54.840 0.003 0.000 0.869 631 L CB 1.062 43.126 42.059 0.008 0.000 1.130 631 L HN 0.597 nan 8.230 nan 0.000 0.474 632 V N 3.664 123.566 119.914 -0.019 0.000 3.048 632 V HA 0.414 4.535 4.120 0.000 0.000 0.241 632 V C 0.797 176.872 176.094 -0.032 0.000 1.129 632 V CA 0.747 63.033 62.300 -0.024 0.000 1.128 632 V CB 0.606 32.413 31.823 -0.028 0.000 0.849 632 V HN 0.979 nan 8.190 nan 0.000 0.475 633 G N -0.970 107.806 108.800 -0.040 0.000 2.325 633 G HA2 0.418 4.378 3.960 0.000 0.000 0.295 633 G HA3 0.418 4.378 3.960 0.000 0.000 0.295 633 G C -2.297 172.631 174.900 0.045 0.000 1.274 633 G CA -0.434 44.661 45.100 -0.009 0.000 0.857 633 G HN -0.082 nan 8.290 nan 0.000 0.499 634 F N 0.168 120.064 119.950 -0.090 0.000 2.547 634 F HA 0.697 5.224 4.527 0.000 0.000 0.316 634 F C -0.691 175.085 175.800 -0.040 0.000 1.121 634 F CA -0.915 57.047 58.000 -0.063 0.000 0.911 634 F CB 2.313 41.292 39.000 -0.036 0.000 1.179 634 F HN 0.499 nan 8.300 nan 0.000 0.443 635 V N 7.853 127.499 119.914 -0.447 0.000 2.444 635 V HA 0.524 4.644 4.120 0.000 0.000 0.294 635 V C -0.722 175.243 176.094 -0.215 0.000 1.022 635 V CA -0.670 61.519 62.300 -0.185 0.000 0.850 635 V CB 1.513 33.284 31.823 -0.086 0.000 0.992 635 V HN 0.753 nan 8.190 nan 0.000 0.426 636 L N 5.962 127.195 121.223 0.016 0.000 2.482 636 L HA 0.385 4.725 4.340 0.000 0.000 0.273 636 L C 1.779 178.702 176.870 0.089 0.000 1.228 636 L CA 0.213 55.097 54.840 0.072 0.000 0.827 636 L CB 0.160 42.298 42.059 0.131 0.000 1.099 636 L HN 0.757 nan 8.230 nan 0.000 0.494 637 R N 1.114 121.672 120.500 0.098 0.000 2.062 637 R HA -0.037 4.303 4.340 0.000 0.000 0.229 637 R C 2.004 178.384 176.300 0.133 0.000 1.128 637 R CA 1.065 57.276 56.100 0.185 0.000 0.960 637 R CB 0.022 30.423 30.300 0.168 0.000 0.855 637 R HN 0.543 nan 8.270 nan 0.000 0.432 638 R N 0.285 120.841 120.500 0.095 0.000 2.355 638 R HA -0.089 4.251 4.340 0.000 0.000 0.219 638 R C 0.602 176.943 176.300 0.067 0.000 1.107 638 R CA 1.019 57.163 56.100 0.073 0.000 1.021 638 R CB 0.038 30.375 30.300 0.061 0.000 0.852 638 R HN 0.333 nan 8.270 nan 0.000 0.475 639 D N -0.332 120.114 120.400 0.078 0.000 2.392 639 D HA 0.046 4.686 4.640 0.000 0.000 0.206 639 D C 1.678 178.018 176.300 0.066 0.000 1.046 639 D CA 0.291 54.331 54.000 0.068 0.000 0.865 639 D CB 0.300 41.145 40.800 0.075 0.000 0.969 639 D HN 0.139 nan 8.370 nan 0.000 0.509 640 L N 0.500 121.773 121.223 0.083 0.000 2.156 640 L HA 0.017 4.357 4.340 0.000 0.000 0.208 640 L C 2.206 179.098 176.870 0.037 0.000 1.095 640 L CA 0.612 55.495 54.840 0.071 0.000 0.770 640 L CB -0.012 42.101 42.059 0.090 0.000 0.914 640 L HN -0.015 nan 8.230 nan 0.000 0.439 641 I N -0.283 120.311 120.570 0.040 0.000 2.235 641 I HA -0.266 3.904 4.170 0.000 0.000 0.241 641 I C 2.326 178.450 176.117 0.012 0.000 1.085 641 I CA 1.239 62.552 61.300 0.023 0.000 1.378 641 I CB -0.260 37.757 38.000 0.029 0.000 1.076 641 I HN 0.102 nan 8.210 nan 0.000 0.415 642 I N 0.583 121.163 120.570 0.017 0.000 2.315 642 I HA -0.284 3.886 4.170 0.000 0.000 0.251 642 I C 2.372 178.488 176.117 -0.001 0.000 1.125 642 I CA 1.348 62.654 61.300 0.009 0.000 1.392 642 I CB -0.466 37.542 38.000 0.015 0.000 1.065 642 I HN 0.175 nan 8.210 nan 0.000 0.424 643 S N 0.310 116.006 115.700 -0.005 0.000 2.470 643 S HA 0.129 4.599 4.470 0.000 0.000 0.225 643 S C 1.917 176.495 174.600 -0.037 0.000 1.006 643 S CA 0.637 58.823 58.200 -0.024 0.000 0.934 643 S CB 0.039 63.220 63.200 -0.032 0.000 0.778 643 S HN 0.351 nan 8.310 nan 0.000 0.517 644 I N 1.339 121.891 120.570 -0.029 0.000 2.339 644 I HA -0.033 4.137 4.170 0.000 0.000 0.245 644 I C 2.119 178.221 176.117 -0.026 0.000 1.096 644 I CA 0.996 62.276 61.300 -0.035 0.000 1.408 644 I CB -0.185 37.797 38.000 -0.031 0.000 1.092 644 I HN 0.226 nan 8.210 nan 0.000 0.423 645 E N 0.872 121.062 120.200 -0.016 0.000 2.418 645 E HA -0.122 4.228 4.350 0.000 0.000 0.197 645 E C 1.167 177.760 176.600 -0.012 0.000 1.026 645 E CA 0.492 56.885 56.400 -0.012 0.000 0.862 645 E CB 0.015 29.711 29.700 -0.006 0.000 0.799 645 E HN 0.434 nan 8.360 nan 0.000 0.518 646 N N -0.094 118.597 118.700 -0.015 0.000 2.356 646 N HA 0.042 4.782 4.740 0.000 0.000 0.178 646 N C 0.999 176.497 175.510 -0.020 0.000 1.075 646 N CA 0.516 53.557 53.050 -0.015 0.000 0.889 646 N CB 0.561 39.039 38.487 -0.014 0.000 0.999 646 N HN 0.070 nan 8.380 nan 0.000 0.464 647 A N 0.065 122.869 122.820 -0.026 0.000 2.267 647 A HA 0.207 4.527 4.320 0.000 0.000 0.213 647 A C 1.844 179.414 177.584 -0.025 0.000 1.192 647 A CA 0.110 52.129 52.037 -0.031 0.000 0.851 647 A CB 0.196 19.169 19.000 -0.047 0.000 0.881 647 A HN 0.061 nan 8.150 nan 0.000 0.494 648 R N -0.083 120.405 120.500 -0.020 0.000 2.290 648 R HA 0.169 4.509 4.340 0.000 0.000 0.197 648 R C 0.314 176.608 176.300 -0.011 0.000 0.913 648 R CA 0.092 56.183 56.100 -0.016 0.000 1.040 648 R CB 0.266 30.557 30.300 -0.015 0.000 0.992 648 R HN 0.301 nan 8.270 nan 0.000 0.500 654 V N 2.421 122.334 119.914 -0.003 0.000 2.370 654 V HA 0.383 4.503 4.120 0.000 0.000 0.257 654 V C 1.196 177.286 176.094 -0.007 0.000 1.064 654 V CA -0.167 62.129 62.300 -0.007 0.000 0.975 654 V CB 0.261 32.074 31.823 -0.018 0.000 1.067 654 V HN 0.591 nan 8.190 nan 0.000 0.485 655 V N 3.014 122.926 119.914 -0.003 0.000 3.602 655 V HA 0.479 4.599 4.120 0.000 0.000 0.285 655 V C 1.144 177.235 176.094 -0.006 0.000 1.187 655 V CA -0.307 61.992 62.300 -0.003 0.000 0.940 655 V CB 0.998 32.822 31.823 0.002 0.000 1.250 655 V HN 0.520 nan 8.190 nan 0.000 0.455 656 S N 0.368 116.064 115.700 -0.005 0.000 2.603 656 S HA 0.046 4.516 4.470 0.000 0.000 0.220 656 S C 1.133 175.730 174.600 -0.006 0.000 0.967 656 S CA 0.862 59.057 58.200 -0.008 0.000 0.920 656 S CB -0.544 62.652 63.200 -0.008 0.000 0.773 656 S HN 1.062 nan 8.310 nan 0.000 0.529 657 T N -1.139 113.414 114.554 -0.001 0.000 3.296 657 T HA 0.328 4.678 4.350 0.000 0.000 0.285 657 T C -0.012 174.693 174.700 0.008 0.000 1.014 657 T CA -0.460 61.642 62.100 0.003 0.000 0.920 657 T CB 0.212 69.083 68.868 0.005 0.000 1.143 657 T HN -0.059 nan 8.240 nan 0.000 0.522 658 S N 1.827 117.530 115.700 0.004 0.000 2.457 658 S HA 0.528 4.998 4.470 0.000 0.000 0.289 658 S C 0.268 174.873 174.600 0.009 0.000 1.163 658 S CA -0.731 57.475 58.200 0.009 0.000 1.078 658 S CB 0.527 63.728 63.200 0.002 0.000 0.987 658 S HN 0.474 nan 8.310 nan 0.000 0.482 659 I N 3.776 124.363 120.570 0.029 0.000 2.496 659 I HA 0.200 4.370 4.170 0.000 0.000 0.285 659 I C -0.137 176.006 176.117 0.043 0.000 1.080 659 I CA 0.007 61.331 61.300 0.039 0.000 1.404 659 I CB 0.434 38.469 38.000 0.058 0.000 1.403 659 I HN 0.448 nan 8.210 nan 0.000 0.539 660 I N 7.522 128.087 120.570 -0.007 0.000 2.336 660 I HA 0.222 4.392 4.170 0.000 0.000 0.292 660 I C -0.495 175.560 176.117 -0.103 0.000 0.991 660 I CA -0.679 60.544 61.300 -0.129 0.000 1.227 660 I CB 0.814 38.681 38.000 -0.222 0.000 1.366 660 I HN 0.454 nan 8.210 nan 0.000 0.466 661 Y N 3.697 123.866 120.300 -0.218 0.000 2.487 661 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 661 Y C -0.459 175.260 175.900 -0.302 0.000 1.076 661 Y CA -1.113 56.898 58.100 -0.149 0.000 1.115 661 Y CB 0.885 39.317 38.460 -0.048 0.000 1.235 661 Y HN 0.387 nan 8.280 nan 0.000 0.468 662 F N -0.008 120.015 119.950 0.123 0.000 2.706 662 F HA 0.123 4.650 4.527 0.000 0.000 0.308 662 F C 1.386 177.239 175.800 0.089 0.000 1.095 662 F CA 0.144 58.164 58.000 0.034 0.000 1.244 662 F CB 0.510 39.520 39.000 0.017 0.000 1.063 662 F HN 0.736 nan 8.300 nan 0.000 0.582 663 T N -2.302 112.453 114.554 0.335 0.000 2.889 663 T HA 0.101 4.452 4.350 0.000 0.000 0.340 663 T C 1.270 176.074 174.700 0.173 0.000 1.145 663 T CA -0.203 62.025 62.100 0.213 0.000 0.986 663 T CB 0.461 69.421 68.868 0.154 0.000 1.461 663 T HN 0.170 nan 8.240 nan 0.000 0.541 664 E N -0.174 120.037 120.200 0.020 0.000 2.140 664 E HA 0.053 4.403 4.350 0.000 0.000 0.191 664 E C 0.036 176.429 176.600 -0.346 0.000 0.973 664 E CA 0.613 56.888 56.400 -0.209 0.000 0.829 664 E CB 0.112 29.574 29.700 -0.397 0.000 0.781 664 E HN 0.654 nan 8.360 nan 0.000 0.466 665 H N -1.084 118.020 119.070 0.056 0.000 2.747 665 H HA 0.219 4.775 4.556 0.000 0.000 0.371 665 H C -0.724 174.291 175.328 -0.522 0.000 1.161 665 H CA -0.667 55.319 56.048 -0.104 0.000 1.167 665 H CB 1.868 31.584 29.762 -0.076 0.000 1.732 665 H HN -0.148 nan 8.280 nan 0.000 0.544 666 S N 2.871 118.188 115.700 -0.639 0.000 2.549 666 S HA 0.109 4.579 4.470 0.000 0.000 0.286 666 S C -2.000 172.354 174.600 -0.411 0.000 1.314 666 S CA -1.111 56.514 58.200 -0.959 0.000 1.062 666 S CB 0.080 62.977 63.200 -0.505 0.000 0.865 666 S HN 0.474 nan 8.310 nan 0.000 0.498 667 P HA 0.350 nan 4.420 nan 0.000 0.274 667 P C -2.818 174.422 177.300 -0.100 0.000 1.246 667 P CA -1.707 61.305 63.100 -0.148 0.000 0.795 667 P CB -0.775 30.870 31.700 -0.092 0.000 1.006 668 P HA 0.276 nan 4.420 nan 0.000 0.271 668 P C -0.770 176.516 177.300 -0.024 0.000 1.233 668 P CA 0.266 63.342 63.100 -0.041 0.000 0.764 668 P CB 0.226 31.908 31.700 -0.030 0.000 0.825 669 L N 5.480 126.693 121.223 -0.016 0.000 2.333 669 L HA 0.591 4.931 4.340 0.000 0.000 0.263 669 L C -2.046 174.833 176.870 0.014 0.000 1.014 669 L CA -1.989 52.853 54.840 0.003 0.000 0.820 669 L CB 0.896 42.959 42.059 0.007 0.000 1.352 669 L HN 0.315 nan 8.230 nan 0.000 0.421 670 P HA 0.167 nan 4.420 nan 0.000 0.267 670 P C -2.355 174.979 177.300 0.057 0.000 1.200 670 P CA -1.005 62.130 63.100 0.057 0.000 0.772 670 P CB 0.031 31.785 31.700 0.089 0.000 0.855 671 P HA -0.067 nan 4.420 nan 0.000 0.230 671 P C 0.988 178.243 177.300 -0.075 0.000 1.158 671 P CA 1.058 64.131 63.100 -0.045 0.000 0.769 671 P CB -0.183 31.452 31.700 -0.110 0.000 0.807 672 Y N -0.043 120.255 120.300 -0.003 0.000 2.365 672 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 672 Y C 1.435 177.335 175.900 -0.000 0.000 1.119 672 Y CA 0.850 58.949 58.100 -0.002 0.000 1.203 672 Y CB -1.095 37.364 38.460 -0.001 0.000 1.026 672 Y HN -0.096 nan 8.280 nan 0.000 0.549 673 T N 0.049 114.692 114.554 0.147 0.000 2.940 673 T HA 0.190 4.540 4.350 0.000 0.000 0.309 673 T C -2.024 172.711 174.700 0.058 0.000 1.056 673 T CA -1.562 60.591 62.100 0.089 0.000 1.137 673 T CB 0.848 69.754 68.868 0.063 0.000 0.976 673 T HN -0.087 nan 8.240 nan 0.000 0.547 674 P HA 0.276 nan 4.420 nan 0.000 0.274 674 P C -2.321 174.997 177.300 0.030 0.000 1.264 674 P CA -1.205 61.915 63.100 0.034 0.000 0.795 674 P CB -0.865 30.852 31.700 0.029 0.000 1.064 675 P HA 0.104 nan 4.420 nan 0.000 0.270 675 P C -0.180 177.144 177.300 0.040 0.000 1.223 675 P CA 0.023 63.141 63.100 0.030 0.000 0.785 675 P CB 0.086 31.799 31.700 0.021 0.000 0.923 676 T N -1.129 113.466 114.554 0.068 0.000 2.889 676 T HA 0.748 5.098 4.350 0.000 0.000 0.278 676 T C -0.532 174.197 174.700 0.048 0.000 0.995 676 T CA -0.865 61.296 62.100 0.100 0.000 0.966 676 T CB 0.710 69.716 68.868 0.231 0.000 1.237 676 T HN 0.311 nan 8.240 nan 0.000 0.591 677 L N -0.257 120.947 121.223 -0.031 0.000 2.472 677 L HA 0.618 4.958 4.340 0.000 0.000 0.260 677 L C -1.114 175.402 176.870 -0.591 0.000 0.963 677 L CA -0.870 53.844 54.840 -0.210 0.000 0.829 677 L CB 2.319 44.272 42.059 -0.176 0.000 1.348 677 L HN 0.746 nan 8.230 nan 0.000 0.408 678 K N 4.164 124.203 120.400 -0.600 0.000 2.244 678 K HA 0.514 4.834 4.320 0.000 0.000 0.260 678 K C -0.553 175.737 176.600 -0.515 0.000 0.951 678 K CA -0.521 55.266 56.287 -0.833 0.000 0.826 678 K CB 1.401 33.550 32.500 -0.584 0.000 1.108 678 K HN 0.692 nan 8.250 nan 0.000 0.433 679 L N 3.938 124.808 121.223 -0.588 0.000 3.069 679 L HA 0.192 4.532 4.340 0.000 0.000 0.271 679 L C 1.796 178.584 176.870 -0.136 0.000 1.201 679 L CA -0.374 54.237 54.840 -0.382 0.000 1.015 679 L CB 0.211 41.956 42.059 -0.523 0.000 1.371 679 L HN 0.653 nan 8.230 nan 0.000 0.574 680 R N 2.328 122.757 120.500 -0.118 0.000 2.134 680 R HA -0.209 4.131 4.340 0.000 0.000 0.248 680 R C 1.382 177.719 176.300 0.062 0.000 1.143 680 R CA 2.273 58.404 56.100 0.051 0.000 0.957 680 R CB -0.491 29.811 30.300 0.003 0.000 0.867 680 R HN 0.585 nan 8.270 nan 0.000 0.441 681 N N 0.320 119.025 118.700 0.008 0.000 2.567 681 N HA -0.099 4.641 4.740 0.000 0.000 0.195 681 N C 1.228 176.758 175.510 0.035 0.000 1.242 681 N CA 0.519 53.578 53.050 0.015 0.000 0.884 681 N CB -0.267 38.216 38.487 -0.007 0.000 1.007 681 N HN 0.428 nan 8.380 nan 0.000 0.450 682 I N -1.020 119.590 120.570 0.067 0.000 4.390 682 I HA 0.263 4.433 4.170 0.000 0.000 0.334 682 I C -0.898 175.286 176.117 0.111 0.000 1.379 682 I CA -0.454 60.893 61.300 0.079 0.000 1.197 682 I CB 0.461 38.504 38.000 0.071 0.000 1.396 682 I HN -0.015 nan 8.210 nan 0.000 0.511 683 L N 1.478 122.776 121.223 0.124 0.000 2.289 683 L HA 0.447 4.787 4.340 0.000 0.000 0.285 683 L C -0.250 176.663 176.870 0.072 0.000 1.049 683 L CA -0.003 54.898 54.840 0.101 0.000 0.804 683 L CB 0.971 43.105 42.059 0.124 0.000 1.195 683 L HN -0.013 nan 8.230 nan 0.000 0.428 684 D N 4.362 124.811 120.400 0.082 0.000 2.344 684 D HA 0.092 4.732 4.640 0.000 0.000 0.253 684 D C 0.742 177.060 176.300 0.031 0.000 1.255 684 D CA 0.280 54.321 54.000 0.068 0.000 0.894 684 D CB 0.472 41.339 40.800 0.111 0.000 1.067 684 D HN 0.638 nan 8.370 nan 0.000 0.492 685 L N 2.059 123.284 121.223 0.002 0.000 2.599 685 L HA 0.089 4.429 4.340 0.000 0.000 0.230 685 L C 0.678 177.508 176.870 -0.067 0.000 1.141 685 L CA 0.241 55.069 54.840 -0.020 0.000 0.877 685 L CB 0.078 42.131 42.059 -0.010 0.000 1.009 685 L HN 0.220 nan 8.230 nan 0.000 0.447 686 S N 0.037 115.673 115.700 -0.107 0.000 2.327 686 S HA 0.287 4.757 4.470 0.000 0.000 0.203 686 S C -2.286 172.098 174.600 -0.360 0.000 1.326 686 S CA -0.841 57.224 58.200 -0.225 0.000 1.248 686 S CB 0.354 63.416 63.200 -0.231 0.000 1.199 686 S HN 0.051 nan 8.310 nan 0.000 0.422 687 P HA 0.383 nan 4.420 nan 0.000 0.276 687 P C -0.730 176.357 177.300 -0.357 0.000 1.244 687 P CA -0.437 62.524 63.100 -0.232 0.000 0.801 687 P CB 0.530 32.181 31.700 -0.082 0.000 1.006 688 F N -0.311 119.550 119.950 -0.147 0.000 2.385 688 F HA 0.363 4.890 4.527 0.000 0.000 0.336 688 F C 1.264 176.989 175.800 -0.125 0.000 1.100 688 F CA 0.343 58.256 58.000 -0.145 0.000 1.116 688 F CB 1.198 40.076 39.000 -0.203 0.000 1.166 688 F HN 0.092 nan 8.300 nan 0.000 0.511 689 T N 2.536 117.137 114.554 0.078 0.000 2.863 689 T HA 0.668 5.018 4.350 0.000 0.000 0.285 689 T C -1.272 173.450 174.700 0.037 0.000 1.009 689 T CA -0.603 61.514 62.100 0.029 0.000 0.989 689 T CB 2.026 70.893 68.868 -0.003 0.000 1.004 689 T HN 0.393 nan 8.240 nan 0.000 0.455 690 V N 2.361 122.292 119.914 0.029 0.000 3.049 690 V HA 0.714 4.834 4.120 0.000 0.000 0.309 690 V C 0.030 176.139 176.094 0.025 0.000 1.148 690 V CA -0.725 61.591 62.300 0.027 0.000 0.990 690 V CB 2.704 34.548 31.823 0.035 0.000 1.039 690 V HN 1.121 nan 8.190 nan 0.000 0.430 691 T N -0.125 114.441 114.554 0.020 0.000 2.849 691 T HA 0.223 4.573 4.350 0.000 0.000 0.284 691 T C 0.866 175.591 174.700 0.042 0.000 1.004 691 T CA 0.225 62.339 62.100 0.023 0.000 1.021 691 T CB 0.986 69.855 68.868 0.001 0.000 1.013 691 T HN 0.830 nan 8.240 nan 0.000 0.527 692 D N 0.835 121.280 120.400 0.074 0.000 2.310 692 D HA -0.103 4.537 4.640 0.000 0.000 0.212 692 D C 1.213 177.547 176.300 0.057 0.000 0.965 692 D CA 0.761 54.806 54.000 0.076 0.000 0.879 692 D CB -0.325 40.542 40.800 0.112 0.000 0.921 692 D HN 0.609 nan 8.370 nan 0.000 0.510 693 L N 0.283 121.540 121.223 0.056 0.000 3.017 693 L HA 0.246 4.586 4.340 0.000 0.000 0.255 693 L C 0.041 176.924 176.870 0.023 0.000 1.247 693 L CA -0.313 54.551 54.840 0.039 0.000 1.038 693 L CB 0.390 42.477 42.059 0.047 0.000 1.380 693 L HN -0.248 nan 8.230 nan 0.000 0.548 694 T N 2.034 116.600 114.554 0.020 0.000 2.761 694 T HA 0.238 4.588 4.350 0.000 0.000 0.296 694 T C -2.309 172.396 174.700 0.008 0.000 0.934 694 T CA -1.125 60.984 62.100 0.014 0.000 1.091 694 T CB 0.861 69.739 68.868 0.018 0.000 0.896 694 T HN -0.092 nan 8.240 nan 0.000 0.515 695 P HA 0.044 nan 4.420 nan 0.000 0.263 695 P C 1.077 178.377 177.300 0.000 0.000 1.175 695 P CA -0.108 62.996 63.100 0.007 0.000 0.761 695 P CB 0.416 32.124 31.700 0.013 0.000 0.794 696 M N 2.543 122.132 119.600 -0.019 0.000 2.374 696 M HA -0.136 4.344 4.480 0.000 0.000 0.264 696 M C 1.630 177.937 176.300 0.012 0.000 1.067 696 M CA 1.635 56.902 55.300 -0.055 0.000 1.103 696 M CB -1.086 31.396 32.600 -0.197 0.000 1.402 696 M HN 0.485 nan 8.290 nan 0.000 0.444 697 E N -0.427 119.796 120.200 0.038 0.000 2.418 697 E HA -0.118 4.232 4.350 0.000 0.000 0.197 697 E C 1.660 178.278 176.600 0.031 0.000 1.026 697 E CA 0.886 57.313 56.400 0.045 0.000 0.862 697 E CB -0.275 29.448 29.700 0.039 0.000 0.799 697 E HN 0.511 nan 8.360 nan 0.000 0.518 698 I N 0.637 121.223 120.570 0.027 0.000 3.081 698 I HA -0.084 4.086 4.170 0.000 0.000 0.274 698 I C 2.038 178.182 176.117 0.044 0.000 1.178 698 I CA 0.085 61.400 61.300 0.025 0.000 1.460 698 I CB 0.294 38.304 38.000 0.016 0.000 1.137 698 I HN -0.008 nan 8.210 nan 0.000 0.443 699 V N 0.600 120.550 119.914 0.060 0.000 2.358 699 V HA -0.193 3.927 4.120 0.000 0.000 0.246 699 V C 2.467 178.694 176.094 0.222 0.000 1.047 699 V CA 1.341 63.721 62.300 0.134 0.000 1.035 699 V CB -0.486 31.399 31.823 0.104 0.000 0.658 699 V HN 0.214 nan 8.190 nan 0.000 0.452 700 V N 0.498 120.477 119.914 0.109 0.000 2.295 700 V HA -0.294 3.826 4.120 0.000 0.000 0.246 700 V C 2.419 178.577 176.094 0.107 0.000 1.049 700 V CA 2.471 64.827 62.300 0.094 0.000 1.024 700 V CB -0.666 31.192 31.823 0.060 0.000 0.648 700 V HN 0.598 nan 8.190 nan 0.000 0.447 701 D N 0.037 120.474 120.400 0.061 0.000 2.116 701 D HA -0.196 4.444 4.640 0.000 0.000 0.193 701 D C 1.950 178.260 176.300 0.016 0.000 0.998 701 D CA 1.722 55.738 54.000 0.027 0.000 0.836 701 D CB -0.219 40.586 40.800 0.009 0.000 0.951 701 D HN 0.445 nan 8.370 nan 0.000 0.449 702 I N -0.699 119.879 120.570 0.014 0.000 2.315 702 I HA -0.231 3.939 4.170 0.000 0.000 0.248 702 I C 1.937 177.975 176.117 -0.132 0.000 1.117 702 I CA 0.528 61.781 61.300 -0.079 0.000 1.404 702 I CB -0.228 37.703 38.000 -0.114 0.000 1.071 702 I HN 0.004 nan 8.210 nan 0.000 0.419 703 F N 0.844 120.726 119.950 -0.115 0.000 2.171 703 F HA -0.190 4.337 4.527 0.000 0.000 0.300 703 F C 2.728 178.466 175.800 -0.103 0.000 1.090 703 F CA 1.493 59.423 58.000 -0.116 0.000 1.293 703 F CB -0.305 38.648 39.000 -0.078 0.000 1.013 703 F HN -0.058 nan 8.300 nan 0.000 0.486 704 R N 0.893 121.453 120.500 0.101 0.000 2.064 704 R HA -0.138 4.202 4.340 0.000 0.000 0.228 704 R C 2.078 178.363 176.300 -0.024 0.000 1.144 704 R CA 1.667 57.787 56.100 0.032 0.000 0.932 704 R CB -0.292 30.019 30.300 0.018 0.000 0.833 704 R HN 0.131 nan 8.270 nan 0.000 0.429 705 K N 0.182 120.554 120.400 -0.048 0.000 2.209 705 K HA -0.071 4.249 4.320 0.000 0.000 0.204 705 K C 1.932 178.466 176.600 -0.109 0.000 1.048 705 K CA 1.194 57.439 56.287 -0.069 0.000 0.940 705 K CB 0.056 32.517 32.500 -0.065 0.000 0.729 705 K HN 0.295 nan 8.250 nan 0.000 0.451 706 L N -0.776 120.340 121.223 -0.179 0.000 2.556 706 L HA 0.188 4.528 4.340 0.000 0.000 0.226 706 L C 0.611 177.346 176.870 -0.225 0.000 1.089 706 L CA -0.043 54.639 54.840 -0.263 0.000 0.864 706 L CB 0.236 41.988 42.059 -0.511 0.000 1.067 706 L HN 0.270 nan 8.230 nan 0.000 0.477 707 G N 2.160 110.865 108.800 -0.159 0.000 2.415 707 G HA2 -0.246 3.714 3.960 0.000 0.000 0.283 707 G HA3 -0.246 3.714 3.960 0.000 0.000 0.283 707 G C -0.444 174.383 174.900 -0.123 0.000 1.014 707 G CA -0.173 44.874 45.100 -0.089 0.000 1.323 707 G HN 0.167 nan 8.290 nan 0.000 0.502 708 L N 0.523 121.651 121.223 -0.159 0.000 2.309 708 L HA 0.508 4.848 4.340 0.000 0.000 0.282 708 L C 1.828 178.698 176.870 0.000 0.000 1.036 708 L CA -1.190 53.501 54.840 -0.248 0.000 0.806 708 L CB 1.409 43.026 42.059 -0.738 0.000 1.220 708 L HN 0.359 nan 8.230 nan 0.000 0.429 709 R N 0.987 121.477 120.500 -0.016 0.000 2.093 709 R HA -0.002 4.338 4.340 0.000 0.000 0.224 709 R C 0.255 176.603 176.300 0.081 0.000 1.101 709 R CA 0.730 56.858 56.100 0.047 0.000 0.979 709 R CB 0.128 30.433 30.300 0.008 0.000 0.877 709 R HN 0.653 nan 8.270 nan 0.000 0.441 710 Q N -0.607 119.173 119.800 -0.033 0.000 2.707 710 Q HA 0.340 4.680 4.340 0.000 0.000 0.307 710 Q C -1.444 174.473 176.000 -0.140 0.000 0.934 710 Q CA -0.982 54.810 55.803 -0.018 0.000 0.753 710 Q CB 1.827 30.445 28.738 -0.199 0.000 1.478 710 Q HN 0.067 nan 8.270 nan 0.000 0.458 711 C N 1.114 120.390 119.300 -0.040 0.000 2.832 711 C HA 0.599 5.059 4.460 0.000 0.000 0.383 711 C C -1.229 173.759 174.990 -0.004 0.000 1.046 711 C CA -0.485 58.493 59.018 -0.067 0.000 1.242 711 C CB 0.152 27.829 27.740 -0.104 0.000 1.693 711 C HN 0.763 nan 8.230 nan 0.000 0.497 712 L N 5.472 126.681 121.223 -0.023 0.000 2.375 712 L HA 0.720 5.060 4.340 0.000 0.000 0.271 712 L C -0.022 176.864 176.870 0.027 0.000 1.107 712 L CA -0.425 54.423 54.840 0.013 0.000 0.806 712 L CB 1.284 43.358 42.059 0.025 0.000 1.146 712 L HN 0.468 nan 8.230 nan 0.000 0.447 713 V N 0.491 120.426 119.914 0.034 0.000 2.459 713 V HA 0.666 4.786 4.120 0.000 0.000 0.295 713 V C 0.120 176.240 176.094 0.043 0.000 1.029 713 V CA -0.523 61.800 62.300 0.038 0.000 0.874 713 V CB 1.600 33.444 31.823 0.036 0.000 0.985 713 V HN 0.926 nan 8.190 nan 0.000 0.438 714 T N 0.330 114.913 114.554 0.048 0.000 2.906 714 T HA 0.663 5.013 4.350 0.000 0.000 0.295 714 T C -1.065 173.692 174.700 0.096 0.000 1.075 714 T CA -0.710 61.426 62.100 0.061 0.000 1.005 714 T CB 1.900 70.787 68.868 0.033 0.000 1.136 714 T HN 0.817 nan 8.240 nan 0.000 0.498 715 H N 1.283 120.356 119.070 0.005 0.000 2.708 715 H HA 0.455 5.011 4.556 0.000 0.000 0.320 715 H C -0.041 175.289 175.328 0.004 0.000 0.991 715 H CA -0.172 55.879 56.048 0.004 0.000 1.243 715 H CB 0.212 29.977 29.762 0.004 0.000 1.446 715 H HN 0.726 nan 8.280 nan 0.000 0.502 716 N N 4.143 122.640 118.700 -0.338 0.000 2.707 716 N HA -0.205 4.535 4.740 0.000 0.000 0.253 716 N C 1.028 176.497 175.510 -0.068 0.000 0.998 716 N CA 1.788 54.706 53.050 -0.220 0.000 0.751 716 N CB -1.205 37.119 38.487 -0.272 0.000 0.920 716 N HN 1.137 nan 8.380 nan 0.000 0.539 717 G N -1.588 107.190 108.800 -0.036 0.000 2.194 717 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 717 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 717 G C 0.009 174.918 174.900 0.016 0.000 0.987 717 G CA 0.254 45.349 45.100 -0.008 0.000 0.635 717 G HN 0.546 nan 8.290 nan 0.000 0.520 718 R N -0.127 120.397 120.500 0.040 0.000 2.445 718 R HA 0.607 4.947 4.340 0.000 0.000 0.308 718 R C -0.129 176.204 176.300 0.056 0.000 0.961 718 R CA -0.993 55.137 56.100 0.051 0.000 0.862 718 R CB 2.021 32.362 30.300 0.068 0.000 1.144 718 R HN 0.215 nan 8.270 nan 0.000 0.447 719 L N 3.430 124.678 121.223 0.041 0.000 2.499 719 L HA -0.001 4.339 4.340 0.000 0.000 0.273 719 L C 0.137 177.032 176.870 0.042 0.000 1.195 719 L CA 0.857 55.721 54.840 0.040 0.000 0.882 719 L CB 0.309 42.389 42.059 0.035 0.000 1.133 719 L HN 0.775 nan 8.230 nan 0.000 0.483 720 L N 3.488 124.737 121.223 0.043 0.000 2.588 720 L HA 0.525 4.865 4.340 0.000 0.000 0.194 720 L C 0.883 177.766 176.870 0.022 0.000 1.070 720 L CA 0.554 55.413 54.840 0.032 0.000 0.852 720 L CB 0.540 42.623 42.059 0.039 0.000 1.199 720 L HN 0.811 nan 8.230 nan 0.000 0.486 721 G N -0.813 108.001 108.800 0.024 0.000 2.706 721 G HA2 0.453 4.413 3.960 0.000 0.000 0.307 721 G HA3 0.453 4.413 3.960 0.000 0.000 0.307 721 G C -2.047 172.865 174.900 0.020 0.000 1.307 721 G CA -0.339 44.770 45.100 0.014 0.000 0.790 721 G HN -0.050 nan 8.290 nan 0.000 0.503 722 I N -0.824 119.750 120.570 0.008 0.000 2.865 722 I HA 0.745 4.915 4.170 0.000 0.000 0.302 722 I C -1.464 174.658 176.117 0.010 0.000 1.140 722 I CA -1.474 59.834 61.300 0.014 0.000 1.021 722 I CB 2.362 40.368 38.000 0.011 0.000 1.233 722 I HN 0.388 nan 8.210 nan 0.000 0.427 723 I N 4.966 125.559 120.570 0.039 0.000 2.534 723 I HA 0.287 4.457 4.170 0.000 0.000 0.286 723 I C -0.454 175.725 176.117 0.103 0.000 1.094 723 I CA -0.373 60.955 61.300 0.047 0.000 1.055 723 I CB 2.253 40.300 38.000 0.078 0.000 1.225 723 I HN 0.561 nan 8.210 nan 0.000 0.435 724 T N 0.802 115.366 114.554 0.017 0.000 2.944 724 T HA 0.371 4.721 4.350 0.000 0.000 0.284 724 T C 0.950 175.621 174.700 -0.048 0.000 1.010 724 T CA -0.793 61.331 62.100 0.040 0.000 1.025 724 T CB 2.382 71.258 68.868 0.014 0.000 1.079 724 T HN 0.593 nan 8.240 nan 0.000 0.516 725 K N 0.606 121.027 120.400 0.036 0.000 2.077 725 K HA -0.259 4.061 4.320 0.000 0.000 0.213 725 K C 2.238 178.768 176.600 -0.115 0.000 1.051 725 K CA 2.058 58.320 56.287 -0.041 0.000 0.929 725 K CB -0.225 32.306 32.500 0.052 0.000 0.715 725 K HN 0.715 nan 8.250 nan 0.000 0.451 726 K N 0.259 120.626 120.400 -0.055 0.000 2.057 726 K HA -0.180 4.140 4.320 0.000 0.000 0.207 726 K C 1.409 177.968 176.600 -0.067 0.000 1.049 726 K CA 2.127 58.387 56.287 -0.046 0.000 0.931 726 K CB -0.015 32.476 32.500 -0.014 0.000 0.714 726 K HN 0.166 nan 8.250 nan 0.000 0.440 727 D N 0.085 120.432 120.400 -0.088 0.000 2.178 727 D HA -0.131 4.509 4.640 0.000 0.000 0.201 727 D C 1.817 178.047 176.300 -0.117 0.000 0.980 727 D CA 0.783 54.730 54.000 -0.088 0.000 0.842 727 D CB -0.049 40.698 40.800 -0.089 0.000 0.948 727 D HN 0.027 nan 8.370 nan 0.000 0.472 728 V N 0.701 120.474 119.914 -0.235 0.000 2.307 728 V HA -0.204 3.916 4.120 0.000 0.000 0.245 728 V C 2.540 178.591 176.094 -0.073 0.000 1.045 728 V CA 1.125 63.276 62.300 -0.248 0.000 1.024 728 V CB -0.457 31.041 31.823 -0.541 0.000 0.651 728 V HN 0.206 nan 8.190 nan 0.000 0.449 729 L N -0.435 120.740 121.223 -0.080 0.000 2.012 729 L HA -0.247 4.093 4.340 0.000 0.000 0.210 729 L C 2.572 179.437 176.870 -0.009 0.000 1.073 729 L CA 1.876 56.699 54.840 -0.028 0.000 0.748 729 L CB -0.748 41.294 42.059 -0.028 0.000 0.891 729 L HN 0.259 nan 8.230 nan 0.000 0.431 730 K N -0.964 119.432 120.400 -0.008 0.000 2.152 730 K HA -0.251 4.069 4.320 0.000 0.000 0.206 730 K C 2.099 178.713 176.600 0.024 0.000 1.048 730 K CA 1.545 57.833 56.287 0.001 0.000 0.933 730 K CB -0.256 32.246 32.500 0.003 0.000 0.721 730 K HN 0.331 nan 8.250 nan 0.000 0.447 731 H N 0.646 119.685 119.070 -0.051 0.000 2.462 731 H HA 0.059 4.615 4.556 0.000 0.000 0.292 731 H C 1.657 176.978 175.328 -0.012 0.000 1.049 731 H CA 1.119 57.144 56.048 -0.038 0.000 1.334 731 H CB 0.088 29.816 29.762 -0.056 0.000 1.404 731 H HN 0.082 nan 8.280 nan 0.000 0.544 732 I N -0.011 120.523 120.570 -0.059 0.000 2.233 732 I HA -0.169 4.001 4.170 0.000 0.000 0.243 732 I C 2.594 178.659 176.117 -0.086 0.000 1.093 732 I CA 0.960 62.237 61.300 -0.038 0.000 1.380 732 I CB -0.474 37.572 38.000 0.078 0.000 1.067 732 I HN 0.385 nan 8.210 nan 0.000 0.413 733 A N 0.527 123.294 122.820 -0.090 0.000 2.070 733 A HA -0.276 4.044 4.320 0.000 0.000 0.220 733 A C 2.209 179.708 177.584 -0.143 0.000 1.159 733 A CA 1.879 53.840 52.037 -0.126 0.000 0.656 733 A CB -0.579 18.371 19.000 -0.084 0.000 0.800 733 A HN 0.502 nan 8.150 nan 0.000 0.453 734 Q N 0.421 120.135 119.800 -0.143 0.000 2.170 734 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 734 Q C 1.020 176.930 176.000 -0.151 0.000 0.976 734 Q CA 1.770 57.489 55.803 -0.139 0.000 0.858 734 Q CB -0.509 28.139 28.738 -0.151 0.000 0.907 734 Q HN 0.770 nan 8.270 nan 0.000 0.433 744 L N -0.110 121.154 121.223 0.068 0.000 2.612 744 L HA 0.593 4.933 4.340 0.000 0.000 0.230 744 L C 2.153 179.064 176.870 0.068 0.000 1.140 744 L CA 1.725 56.595 54.840 0.050 0.000 0.896 744 L CB -1.721 40.359 42.059 0.036 0.000 1.065 744 L HN 1.164 nan 8.230 nan 0.000 0.447 745 F N 1.532 121.465 119.950 -0.029 0.000 2.098 745 F HA -0.042 4.485 4.527 0.000 0.000 0.294 745 F C 2.437 178.222 175.800 -0.026 0.000 1.107 745 F CA 1.951 59.929 58.000 -0.037 0.000 1.234 745 F CB -0.919 38.054 39.000 -0.044 0.000 1.002 745 F HN 0.300 nan 8.300 nan 0.000 0.472 746 N N 0.515 118.984 118.700 -0.386 0.000 2.223 746 N HA -0.157 4.583 4.740 0.000 0.000 0.185 746 N C 1.769 177.084 175.510 -0.325 0.000 1.016 746 N CA 1.953 54.711 53.050 -0.486 0.000 0.863 746 N CB -1.534 36.870 38.487 -0.139 0.000 0.983 746 N HN 0.617 nan 8.380 nan 0.000 0.429 747 E N -0.992 119.096 120.200 -0.187 0.000 2.219 747 E HA 0.087 4.437 4.350 0.000 0.000 0.198 747 E C 1.518 178.041 176.600 -0.128 0.000 0.998 747 E CA 1.351 57.681 56.400 -0.117 0.000 0.818 747 E CB -1.622 28.040 29.700 -0.063 0.000 0.741 747 E HN 1.291 nan 8.360 nan 0.000 0.477 748 F N 0.117 119.962 119.950 -0.176 0.000 2.871 748 F HA 0.686 5.213 4.527 0.000 0.000 0.317 748 F C 0.701 176.403 175.800 -0.163 0.000 1.193 748 F CA 0.003 57.922 58.000 -0.135 0.000 1.311 748 F CB -1.048 37.891 39.000 -0.102 0.000 1.380 748 F HN 0.661 nan 8.300 nan 0.000 0.557 749 L N 0.000 121.131 121.223 -0.153 0.000 2.949 749 L HA 0.000 4.340 4.340 0.000 0.000 0.249 749 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 749 L CB 0.000 41.960 42.059 -0.165 0.000 0.961 749 L HN 0.000 nan 8.230 nan 0.000 0.502