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_A DATA FIRST_RESID 578 DATA SEQUENCE HKTLAMDVMK PRRNDPLLTV LTQDSMTVED VETIISETTY SGFPVVVSRE DATA SEQUENCE SQRLVGFVLR RDLIISIENA RKKQDGVVST SIIYFTEHSP PLPPYTPPTL DATA SEQUENCE KLRNILDLSP FTVTDLTPME IVVDIFRKLG LRQCLVTHNG RLLGIITKKD DATA SEQUENCE VLKHIAQMAN XXXXXXXFNE FLEV 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 0.000 175.392 175.328 0.106 0.000 0.993 578 H CA 0.000 56.095 56.048 0.079 0.000 1.023 578 H CB 0.000 29.794 29.762 0.053 0.000 1.292 579 K N 2.595 123.043 120.400 0.080 0.000 2.253 579 K HA 0.331 4.651 4.320 0.000 0.000 0.277 579 K C -0.367 176.274 176.600 0.069 0.000 1.053 579 K CA 0.072 56.408 56.287 0.083 0.000 0.892 579 K CB 0.826 33.362 32.500 0.060 0.000 1.102 579 K HN 0.563 nan 8.250 nan 0.000 0.469 580 T N 5.377 119.979 114.554 0.080 0.000 2.769 580 T HA 0.261 4.611 4.350 0.000 0.000 0.293 580 T C 0.387 175.090 174.700 0.005 0.000 0.931 580 T CA -0.135 61.992 62.100 0.045 0.000 1.139 580 T CB -0.211 68.698 68.868 0.068 0.000 0.881 580 T HN 0.406 nan 8.240 nan 0.000 0.532 581 L N 4.116 125.329 121.223 -0.017 0.000 2.421 581 L HA 0.646 4.986 4.340 0.000 0.000 0.267 581 L C 1.918 178.751 176.870 -0.062 0.000 1.036 581 L CA -1.148 53.677 54.840 -0.025 0.000 0.829 581 L CB 0.557 42.615 42.059 -0.003 0.000 1.437 581 L HN 0.660 nan 8.230 nan 0.000 0.488 582 A N 0.411 123.206 122.820 -0.042 0.000 2.014 582 A HA -0.121 4.200 4.320 0.000 0.000 0.218 582 A C 1.910 179.466 177.584 -0.047 0.000 1.163 582 A CA 1.503 53.510 52.037 -0.050 0.000 0.652 582 A CB -0.534 18.458 19.000 -0.014 0.000 0.808 582 A HN 0.809 nan 8.150 nan 0.000 0.449 583 M N -2.035 117.547 119.600 -0.030 0.000 2.492 583 M HA 0.047 4.527 4.480 0.000 0.000 0.262 583 M C 0.466 176.743 176.300 -0.039 0.000 1.090 583 M CA 1.450 56.734 55.300 -0.027 0.000 1.110 583 M CB -0.463 32.128 32.600 -0.014 0.000 1.407 583 M HN 0.002 nan 8.290 nan 0.000 0.470 584 D N 1.260 121.629 120.400 -0.052 0.000 2.194 584 D HA -0.017 4.624 4.640 0.000 0.000 0.204 584 D C 2.176 178.429 176.300 -0.079 0.000 0.964 584 D CA 1.130 55.097 54.000 -0.055 0.000 0.846 584 D CB 0.211 40.980 40.800 -0.052 0.000 0.962 584 D HN 0.330 nan 8.370 nan 0.000 0.490 585 V N 1.355 121.196 119.914 -0.122 0.000 3.431 585 V HA 0.075 4.195 4.120 0.000 0.000 0.253 585 V C 1.219 177.254 176.094 -0.097 0.000 1.184 585 V CA 0.069 62.282 62.300 -0.146 0.000 1.104 585 V CB -0.229 31.423 31.823 -0.284 0.000 0.799 585 V HN 0.198 nan 8.190 nan 0.000 0.462 586 M N 0.439 119.994 119.600 -0.075 0.000 2.252 586 M HA 0.266 4.746 4.480 0.000 0.000 0.321 586 M C -0.271 176.003 176.300 -0.043 0.000 1.070 586 M CA 0.821 56.089 55.300 -0.053 0.000 1.143 586 M CB 0.190 32.768 32.600 -0.036 0.000 1.498 586 M HN -0.130 nan 8.290 nan 0.000 0.445 587 K N 2.428 122.803 120.400 -0.042 0.000 2.207 587 K HA 0.626 4.946 4.320 0.000 0.000 0.255 587 K C -2.648 173.929 176.600 -0.038 0.000 0.941 587 K CA -1.706 54.559 56.287 -0.036 0.000 0.825 587 K CB 1.459 33.934 32.500 -0.040 0.000 1.119 587 K HN 0.502 nan 8.250 nan 0.000 0.430 588 P HA 0.253 nan 4.420 nan 0.000 0.277 588 P C -0.146 177.149 177.300 -0.008 0.000 1.240 588 P CA -0.519 62.575 63.100 -0.009 0.000 0.798 588 P CB 0.921 32.623 31.700 0.003 0.000 0.979 589 R N 1.349 121.847 120.500 -0.002 0.000 2.650 589 R HA 0.267 4.608 4.340 0.000 0.000 0.232 589 R C 1.878 178.177 176.300 -0.001 0.000 1.247 589 R CA -0.555 55.542 56.100 -0.005 0.000 1.061 589 R CB -0.662 29.637 30.300 -0.001 0.000 1.279 589 R HN 0.505 nan 8.270 nan 0.000 0.549 590 R N 0.499 120.998 120.500 -0.001 0.000 2.075 590 R HA -0.038 4.302 4.340 0.000 0.000 0.230 590 R C 0.373 176.676 176.300 0.004 0.000 1.140 590 R CA 1.592 57.691 56.100 -0.000 0.000 0.928 590 R CB -0.126 30.174 30.300 -0.000 0.000 0.834 590 R HN 0.329 nan 8.270 nan 0.000 0.429 591 N N 1.293 119.997 118.700 0.007 0.000 2.575 591 N HA 0.091 4.832 4.740 0.000 0.000 0.275 591 N C -1.369 174.151 175.510 0.016 0.000 1.202 591 N CA 0.207 53.263 53.050 0.011 0.000 0.945 591 N CB 0.470 38.963 38.487 0.010 0.000 1.247 591 N HN 0.203 nan 8.380 nan 0.000 0.510 592 D N 0.130 120.541 120.400 0.018 0.000 2.374 592 D HA 0.432 5.072 4.640 0.000 0.000 0.239 592 D C -1.930 174.389 176.300 0.032 0.000 0.991 592 D CA -1.243 52.774 54.000 0.028 0.000 0.960 592 D CB 1.707 42.523 40.800 0.027 0.000 1.284 592 D HN 0.053 nan 8.370 nan 0.000 0.512 593 P HA 0.211 nan 4.420 nan 0.000 0.276 593 P C -0.218 177.110 177.300 0.047 0.000 1.261 593 P CA -0.680 62.450 63.100 0.050 0.000 0.800 593 P CB 0.737 32.480 31.700 0.072 0.000 1.066 594 L N 0.164 121.414 121.223 0.045 0.000 2.492 594 L HA 0.061 4.401 4.340 0.000 0.000 0.280 594 L C 1.223 178.119 176.870 0.044 0.000 1.240 594 L CA -0.052 54.811 54.840 0.038 0.000 0.831 594 L CB -1.027 41.054 42.059 0.037 0.000 1.100 594 L HN 0.399 nan 8.230 nan 0.000 0.505 595 L N 1.222 122.461 121.223 0.027 0.000 2.490 595 L HA 0.022 4.362 4.340 0.000 0.000 0.274 595 L C 0.321 177.223 176.870 0.053 0.000 1.201 595 L CA 0.080 54.928 54.840 0.013 0.000 0.869 595 L CB 0.656 42.719 42.059 0.007 0.000 1.123 595 L HN 0.642 nan 8.230 nan 0.000 0.484 596 T N 4.173 118.770 114.554 0.073 0.000 2.727 596 T HA 0.335 4.685 4.350 0.000 0.000 0.295 596 T C -0.123 174.696 174.700 0.198 0.000 0.915 596 T CA -0.203 62.007 62.100 0.183 0.000 1.066 596 T CB 0.819 69.919 68.868 0.387 0.000 0.891 596 T HN 0.268 nan 8.240 nan 0.000 0.516 597 V N 4.916 124.904 119.914 0.124 0.000 2.962 597 V HA 0.559 4.679 4.120 0.000 0.000 0.313 597 V C -0.562 175.544 176.094 0.021 0.000 1.099 597 V CA -0.982 61.370 62.300 0.086 0.000 0.971 597 V CB 2.273 34.130 31.823 0.056 0.000 1.028 597 V HN 0.703 nan 8.190 nan 0.000 0.430 598 L N 3.069 124.284 121.223 -0.015 0.000 2.325 598 L HA 0.591 4.931 4.340 0.000 0.000 0.278 598 L C 0.543 177.410 176.870 -0.006 0.000 1.023 598 L CA -0.470 54.348 54.840 -0.036 0.000 0.811 598 L CB 2.042 44.056 42.059 -0.075 0.000 1.249 598 L HN 0.811 nan 8.230 nan 0.000 0.431 599 T N -1.575 113.004 114.554 0.041 0.000 2.849 599 T HA 0.157 4.507 4.350 0.000 0.000 0.284 599 T C 0.666 175.455 174.700 0.148 0.000 1.004 599 T CA -0.571 61.569 62.100 0.067 0.000 1.021 599 T CB 1.237 70.145 68.868 0.066 0.000 1.013 599 T HN 0.767 nan 8.240 nan 0.000 0.527 600 Q N -0.116 119.779 119.800 0.158 0.000 2.425 600 Q HA 0.163 4.503 4.340 0.000 0.000 0.204 600 Q C 0.260 176.431 176.000 0.284 0.000 0.933 600 Q CA 0.558 56.539 55.803 0.297 0.000 0.939 600 Q CB 0.271 29.129 28.738 0.200 0.000 1.044 600 Q HN 0.661 nan 8.270 nan 0.000 0.513 601 D N -0.259 120.251 120.400 0.183 0.000 2.266 601 D HA 0.027 4.668 4.640 0.000 0.000 0.304 601 D C 0.701 177.061 176.300 0.100 0.000 1.080 601 D CA 0.921 55.004 54.000 0.138 0.000 0.850 601 D CB 0.866 41.716 40.800 0.084 0.000 1.515 601 D HN 0.265 nan 8.370 nan 0.000 0.531 602 S N -0.805 114.947 115.700 0.087 0.000 2.603 602 S HA 0.288 4.758 4.470 0.000 0.000 0.232 602 S C 0.656 175.285 174.600 0.049 0.000 1.016 602 S CA -0.475 57.760 58.200 0.058 0.000 0.976 602 S CB 0.401 63.628 63.200 0.044 0.000 0.921 602 S HN -0.104 nan 8.310 nan 0.000 0.516 603 M N 3.679 123.315 119.600 0.060 0.000 2.180 603 M HA 0.318 4.798 4.480 0.000 0.000 0.358 603 M C 0.453 176.767 176.300 0.023 0.000 1.233 603 M CA 0.018 55.341 55.300 0.038 0.000 1.114 603 M CB 0.908 33.535 32.600 0.045 0.000 1.594 603 M HN 0.382 nan 8.290 nan 0.000 0.467 604 T N -0.756 113.803 114.554 0.009 0.000 2.847 604 T HA 0.378 4.728 4.350 0.000 0.000 0.279 604 T C 1.273 175.963 174.700 -0.017 0.000 0.984 604 T CA -0.938 61.162 62.100 -0.001 0.000 0.988 604 T CB 1.192 70.062 68.868 0.002 0.000 1.040 604 T HN 0.385 nan 8.240 nan 0.000 0.528 605 V N 0.809 120.708 119.914 -0.024 0.000 2.490 605 V HA -0.121 3.999 4.120 0.000 0.000 0.250 605 V C 2.782 178.858 176.094 -0.030 0.000 1.061 605 V CA 2.325 64.604 62.300 -0.034 0.000 1.064 605 V CB -1.077 30.725 31.823 -0.035 0.000 0.670 605 V HN 1.060 nan 8.190 nan 0.000 0.461 606 E N 0.285 120.472 120.200 -0.021 0.000 2.047 606 E HA -0.255 4.096 4.350 0.000 0.000 0.191 606 E C 1.836 178.422 176.600 -0.024 0.000 0.987 606 E CA 1.604 57.992 56.400 -0.019 0.000 0.799 606 E CB -0.092 29.601 29.700 -0.011 0.000 0.752 606 E HN 0.637 nan 8.360 nan 0.000 0.449 607 D N 0.325 120.711 120.400 -0.023 0.000 2.116 607 D HA -0.174 4.466 4.640 0.000 0.000 0.193 607 D C 2.047 178.315 176.300 -0.054 0.000 0.998 607 D CA 1.337 55.320 54.000 -0.029 0.000 0.836 607 D CB -0.367 40.421 40.800 -0.020 0.000 0.951 607 D HN 0.155 nan 8.370 nan 0.000 0.449 608 V N 0.682 120.557 119.914 -0.066 0.000 2.667 608 V HA -0.142 3.978 4.120 0.000 0.000 0.252 608 V C 2.206 178.239 176.094 -0.101 0.000 1.065 608 V CA 1.336 63.569 62.300 -0.112 0.000 1.083 608 V CB -0.425 31.342 31.823 -0.093 0.000 0.692 608 V HN 0.167 nan 8.190 nan 0.000 0.468 609 E N 0.508 120.672 120.200 -0.059 0.000 2.112 609 E HA -0.141 4.209 4.350 0.000 0.000 0.190 609 E C 2.288 178.868 176.600 -0.032 0.000 0.979 609 E CA 1.564 57.940 56.400 -0.040 0.000 0.814 609 E CB -0.147 29.537 29.700 -0.027 0.000 0.762 609 E HN 0.771 nan 8.360 nan 0.000 0.460 610 T N -1.228 113.307 114.554 -0.032 0.000 3.113 610 T HA 0.040 4.390 4.350 0.000 0.000 0.263 610 T C 1.709 176.395 174.700 -0.022 0.000 1.143 610 T CA 0.361 62.449 62.100 -0.021 0.000 1.090 610 T CB -0.052 68.807 68.868 -0.015 0.000 0.922 610 T HN 0.047 nan 8.240 nan 0.000 0.521 611 I N -0.091 120.449 120.570 -0.049 0.000 2.731 611 I HA 0.189 4.359 4.170 0.000 0.000 0.260 611 I C 2.214 178.326 176.117 -0.009 0.000 1.138 611 I CA 0.486 61.754 61.300 -0.054 0.000 1.461 611 I CB 0.027 37.926 38.000 -0.168 0.000 1.128 611 I HN 0.201 nan 8.210 nan 0.000 0.438 612 I N 0.615 121.171 120.570 -0.023 0.000 2.394 612 I HA -0.227 3.943 4.170 0.000 0.000 0.251 612 I C 2.558 178.702 176.117 0.045 0.000 1.136 612 I CA 1.484 62.816 61.300 0.052 0.000 1.425 612 I CB -0.187 37.831 38.000 0.030 0.000 1.079 612 I HN 0.288 nan 8.210 nan 0.000 0.425 613 S N -0.338 115.370 115.700 0.014 0.000 2.458 613 S HA -0.005 4.465 4.470 0.000 0.000 0.223 613 S C 1.568 176.165 174.600 -0.004 0.000 1.019 613 S CA 0.218 58.421 58.200 0.005 0.000 0.937 613 S CB -0.172 63.028 63.200 -0.001 0.000 0.788 613 S HN 0.444 nan 8.310 nan 0.000 0.511 614 E N 1.680 121.878 120.200 -0.003 0.000 2.489 614 E HA 0.098 4.448 4.350 0.000 0.000 0.193 614 E C 0.431 177.002 176.600 -0.049 0.000 1.057 614 E CA 0.649 57.039 56.400 -0.015 0.000 0.866 614 E CB 0.448 30.147 29.700 -0.001 0.000 0.916 614 E HN 0.775 nan 8.360 nan 0.000 0.500 615 T N -2.547 111.972 114.554 -0.058 0.000 2.887 615 T HA 0.319 4.669 4.350 0.000 0.000 0.292 615 T C 0.539 175.122 174.700 -0.195 0.000 1.087 615 T CA -0.601 61.372 62.100 -0.211 0.000 1.009 615 T CB 1.902 70.666 68.868 -0.173 0.000 1.203 615 T HN -0.077 nan 8.240 nan 0.000 0.518 616 T N -2.140 112.194 114.554 -0.367 0.000 3.170 616 T HA 0.301 4.651 4.350 0.000 0.000 0.288 616 T C -0.052 174.573 174.700 -0.125 0.000 0.992 616 T CA -0.522 61.472 62.100 -0.177 0.000 0.909 616 T CB -0.962 67.834 68.868 -0.121 0.000 1.133 616 T HN 0.667 nan 8.240 nan 0.000 0.530 617 Y N 1.909 122.175 120.300 -0.056 0.000 2.805 617 Y HA 0.107 4.657 4.550 0.000 0.000 0.337 617 Y C 2.015 177.762 175.900 -0.256 0.000 1.252 617 Y CA -0.576 57.414 58.100 -0.183 0.000 1.515 617 Y CB 0.485 38.747 38.460 -0.330 0.000 1.305 617 Y HN 0.110 nan 8.280 nan 0.000 0.600 618 S N 1.307 117.009 115.700 0.003 0.000 2.402 618 S HA 0.014 4.484 4.470 0.000 0.000 0.229 618 S C 0.768 175.284 174.600 -0.141 0.000 1.021 618 S CA 0.966 59.155 58.200 -0.019 0.000 0.974 618 S CB -0.074 63.166 63.200 0.067 0.000 0.800 618 S HN 0.967 nan 8.310 nan 0.000 0.484 619 G N -0.520 108.081 108.800 -0.331 0.000 2.645 619 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 619 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 619 G C -1.959 172.287 174.900 -1.089 0.000 1.415 619 G CA -0.850 43.821 45.100 -0.715 0.000 0.785 619 G HN 0.136 nan 8.290 nan 0.000 0.483 620 F N -0.013 119.499 119.950 -0.731 0.000 2.557 620 F HA 0.507 5.034 4.527 0.000 0.000 0.316 620 F C -2.369 173.188 175.800 -0.405 0.000 1.141 620 F CA -2.025 55.761 58.000 -0.356 0.000 0.922 620 F CB 2.737 41.621 39.000 -0.194 0.000 1.194 620 F HN 0.103 nan 8.300 nan 0.000 0.443 621 P HA 0.146 nan 4.420 nan 0.000 0.268 621 P C -0.877 176.429 177.300 0.010 0.000 1.205 621 P CA -0.155 63.055 63.100 0.183 0.000 0.771 621 P CB 0.856 32.664 31.700 0.179 0.000 0.858 622 V N 4.081 123.953 119.914 -0.070 0.000 2.409 622 V HA 0.395 4.515 4.120 0.000 0.000 0.291 622 V C 0.592 176.637 176.094 -0.081 0.000 1.020 622 V CA -0.568 61.626 62.300 -0.177 0.000 0.848 622 V CB 1.519 33.069 31.823 -0.455 0.000 0.990 622 V HN 0.423 nan 8.190 nan 0.000 0.430 623 V N 3.583 123.474 119.914 -0.040 0.000 3.177 623 V HA 0.594 4.714 4.120 0.000 0.000 0.319 623 V C 0.830 176.931 176.094 0.012 0.000 1.125 623 V CA -0.363 61.934 62.300 -0.004 0.000 1.029 623 V CB 1.822 33.652 31.823 0.012 0.000 1.119 623 V HN 0.387 nan 8.190 nan 0.000 0.452 624 V N 0.780 120.707 119.914 0.021 0.000 2.488 624 V HA 0.140 4.260 4.120 0.000 0.000 0.246 624 V C 0.997 177.113 176.094 0.037 0.000 1.046 624 V CA 1.730 64.050 62.300 0.033 0.000 1.053 624 V CB -0.577 31.262 31.823 0.027 0.000 0.679 624 V HN 1.265 nan 8.190 nan 0.000 0.458 625 S N -1.970 113.748 115.700 0.030 0.000 2.611 625 S HA 0.409 4.879 4.470 0.000 0.000 0.270 625 S C 0.000 174.616 174.600 0.026 0.000 1.131 625 S CA -0.827 57.391 58.200 0.030 0.000 0.826 625 S CB 1.431 64.648 63.200 0.027 0.000 1.095 625 S HN 0.104 nan 8.310 nan 0.000 0.461 626 R N 0.487 121.002 120.500 0.026 0.000 2.115 626 R HA -0.032 4.309 4.340 0.000 0.000 0.230 626 R C 2.077 178.391 176.300 0.023 0.000 1.111 626 R CA 1.584 57.698 56.100 0.024 0.000 0.976 626 R CB -0.401 29.913 30.300 0.024 0.000 0.870 626 R HN 0.831 nan 8.270 nan 0.000 0.445 627 E N 1.276 121.488 120.200 0.021 0.000 2.017 627 E HA -0.191 4.159 4.350 0.000 0.000 0.193 627 E C 1.932 178.545 176.600 0.021 0.000 0.997 627 E CA 2.299 58.711 56.400 0.020 0.000 0.804 627 E CB -0.081 29.630 29.700 0.018 0.000 0.757 627 E HN 0.253 nan 8.360 nan 0.000 0.448 628 S N -0.948 114.765 115.700 0.021 0.000 2.377 628 S HA -0.131 4.340 4.470 0.000 0.000 0.223 628 S C 0.882 175.496 174.600 0.024 0.000 1.030 628 S CA 0.807 59.020 58.200 0.021 0.000 0.970 628 S CB -0.121 63.091 63.200 0.020 0.000 0.830 628 S HN 0.354 nan 8.310 nan 0.000 0.473 629 Q N 0.198 120.012 119.800 0.024 0.000 2.480 629 Q HA -0.152 4.188 4.340 0.000 0.000 0.265 629 Q C -0.646 175.368 176.000 0.023 0.000 1.072 629 Q CA 0.749 56.567 55.803 0.025 0.000 1.018 629 Q CB -1.671 27.084 28.738 0.029 0.000 1.433 629 Q HN 0.718 nan 8.270 nan 0.000 0.513 630 R N 0.330 120.841 120.500 0.019 0.000 2.340 630 R HA 0.379 4.719 4.340 0.000 0.000 0.300 630 R C 0.632 176.938 176.300 0.011 0.000 1.069 630 R CA -0.449 55.659 56.100 0.014 0.000 0.984 630 R CB 0.712 31.019 30.300 0.012 0.000 1.003 630 R HN 0.145 nan 8.270 nan 0.000 0.459 631 L N 3.701 124.928 121.223 0.007 0.000 2.380 631 L HA 0.040 4.380 4.340 0.000 0.000 0.273 631 L C 0.669 177.537 176.870 -0.004 0.000 1.138 631 L CA 0.142 54.985 54.840 0.004 0.000 0.832 631 L CB 1.409 43.470 42.059 0.002 0.000 1.124 631 L HN 0.575 nan 8.230 nan 0.000 0.454 632 V N 3.475 123.381 119.914 -0.012 0.000 3.307 632 V HA 0.412 4.532 4.120 0.000 0.000 0.244 632 V C 0.740 176.817 176.094 -0.028 0.000 1.196 632 V CA 0.746 63.035 62.300 -0.018 0.000 1.132 632 V CB 0.814 32.625 31.823 -0.020 0.000 0.875 632 V HN 1.000 nan 8.190 nan 0.000 0.468 633 G N -0.762 108.020 108.800 -0.031 0.000 2.323 633 G HA2 0.357 4.317 3.960 0.000 0.000 0.291 633 G HA3 0.357 4.317 3.960 0.000 0.000 0.291 633 G C -2.250 172.692 174.900 0.071 0.000 1.278 633 G CA -0.375 44.724 45.100 -0.001 0.000 0.860 633 G HN -0.092 nan 8.290 nan 0.000 0.504 634 F N -0.075 119.817 119.950 -0.096 0.000 2.565 634 F HA 0.773 5.301 4.527 0.000 0.000 0.313 634 F C -0.667 175.103 175.800 -0.049 0.000 1.091 634 F CA -0.974 56.986 58.000 -0.068 0.000 0.915 634 F CB 2.340 41.315 39.000 -0.043 0.000 1.208 634 F HN 0.614 nan 8.300 nan 0.000 0.453 635 V N 7.132 126.685 119.914 -0.601 0.000 2.709 635 V HA 0.547 4.667 4.120 0.000 0.000 0.308 635 V C -1.250 174.604 176.094 -0.399 0.000 1.062 635 V CA -0.738 61.366 62.300 -0.327 0.000 0.901 635 V CB 1.963 33.696 31.823 -0.150 0.000 1.003 635 V HN 0.751 nan 8.190 nan 0.000 0.425 636 L N 6.256 127.387 121.223 -0.153 0.000 2.417 636 L HA 0.485 4.825 4.340 0.000 0.000 0.268 636 L C 1.799 178.695 176.870 0.043 0.000 1.158 636 L CA -0.141 54.653 54.840 -0.076 0.000 0.819 636 L CB 0.891 42.963 42.059 0.021 0.000 1.112 636 L HN 0.856 nan 8.230 nan 0.000 0.458 637 R N 2.904 123.446 120.500 0.069 0.000 2.083 637 R HA -0.167 4.173 4.340 0.000 0.000 0.237 637 R C 2.204 178.573 176.300 0.114 0.000 1.137 637 R CA 1.692 57.908 56.100 0.194 0.000 0.951 637 R CB -0.223 30.180 30.300 0.172 0.000 0.851 637 R HN 0.733 nan 8.270 nan 0.000 0.434 638 R N 0.578 121.120 120.500 0.071 0.000 2.105 638 R HA -0.160 4.180 4.340 0.000 0.000 0.239 638 R C 0.847 177.177 176.300 0.049 0.000 1.135 638 R CA 2.116 58.248 56.100 0.054 0.000 0.967 638 R CB -0.630 29.695 30.300 0.043 0.000 0.861 638 R HN 0.307 nan 8.270 nan 0.000 0.442 639 D N 1.244 121.675 120.400 0.052 0.000 2.103 639 D HA -0.034 4.607 4.640 0.000 0.000 0.199 639 D C 2.290 178.617 176.300 0.046 0.000 0.978 639 D CA 1.005 55.032 54.000 0.045 0.000 0.829 639 D CB -0.340 40.489 40.800 0.048 0.000 0.981 639 D HN 0.172 nan 8.370 nan 0.000 0.464 640 L N 0.683 121.946 121.223 0.067 0.000 2.021 640 L HA -0.229 4.111 4.340 0.000 0.000 0.215 640 L C 2.501 179.388 176.870 0.029 0.000 1.074 640 L CA 1.040 55.914 54.840 0.056 0.000 0.760 640 L CB -0.414 41.693 42.059 0.080 0.000 0.889 640 L HN 0.065 nan 8.230 nan 0.000 0.433 641 I N -0.389 120.204 120.570 0.038 0.000 2.142 641 I HA -0.342 3.828 4.170 0.000 0.000 0.240 641 I C 2.449 178.573 176.117 0.011 0.000 1.078 641 I CA 1.567 62.881 61.300 0.024 0.000 1.343 641 I CB -0.315 37.704 38.000 0.031 0.000 1.046 641 I HN 0.173 nan 8.210 nan 0.000 0.405 642 I N 0.246 120.825 120.570 0.014 0.000 2.127 642 I HA -0.321 3.849 4.170 0.000 0.000 0.241 642 I C 2.721 178.835 176.117 -0.005 0.000 1.075 642 I CA 1.511 62.815 61.300 0.006 0.000 1.334 642 I CB -0.479 37.527 38.000 0.009 0.000 1.040 642 I HN 0.194 nan 8.210 nan 0.000 0.405 643 S N 0.895 116.590 115.700 -0.007 0.000 2.353 643 S HA -0.156 4.314 4.470 0.000 0.000 0.222 643 S C 2.003 176.580 174.600 -0.038 0.000 1.035 643 S CA 1.478 59.662 58.200 -0.027 0.000 1.025 643 S CB -0.341 62.839 63.200 -0.033 0.000 0.902 643 S HN 0.327 nan 8.310 nan 0.000 0.440 644 I N 1.061 121.611 120.570 -0.033 0.000 2.252 644 I HA -0.161 4.009 4.170 0.000 0.000 0.245 644 I C 2.647 178.747 176.117 -0.028 0.000 1.102 644 I CA 1.104 62.381 61.300 -0.039 0.000 1.385 644 I CB -0.387 37.593 38.000 -0.035 0.000 1.064 644 I HN 0.350 nan 8.210 nan 0.000 0.414 645 E N 1.270 121.460 120.200 -0.018 0.000 2.033 645 E HA -0.273 4.077 4.350 0.000 0.000 0.199 645 E C 1.916 178.507 176.600 -0.016 0.000 1.011 645 E CA 1.759 58.151 56.400 -0.013 0.000 0.815 645 E CB 0.044 29.741 29.700 -0.006 0.000 0.755 645 E HN 0.400 nan 8.360 nan 0.000 0.451 646 N N 0.036 118.725 118.700 -0.017 0.000 2.205 646 N HA -0.157 4.583 4.740 0.000 0.000 0.186 646 N C 1.432 176.928 175.510 -0.024 0.000 1.015 646 N CA 1.248 54.287 53.050 -0.018 0.000 0.862 646 N CB -0.373 38.102 38.487 -0.019 0.000 0.986 646 N HN 0.232 nan 8.380 nan 0.000 0.429 647 A N 1.272 124.073 122.820 -0.032 0.000 1.929 647 A HA -0.020 4.300 4.320 0.000 0.000 0.216 647 A C 2.078 179.644 177.584 -0.029 0.000 1.176 647 A CA 0.731 52.746 52.037 -0.037 0.000 0.628 647 A CB -0.235 18.732 19.000 -0.055 0.000 0.816 647 A HN 0.194 nan 8.150 nan 0.000 0.444 648 R N -0.543 119.941 120.500 -0.025 0.000 2.293 648 R HA -0.030 4.310 4.340 0.000 0.000 0.219 648 R C 1.358 177.650 176.300 -0.014 0.000 1.091 648 R CA 1.248 57.337 56.100 -0.019 0.000 1.004 648 R CB -0.142 30.148 30.300 -0.017 0.000 0.865 648 R HN 0.395 nan 8.270 nan 0.000 0.469 649 K N 0.267 120.659 120.400 -0.015 0.000 2.399 649 K HA 0.091 4.411 4.320 0.000 0.000 0.204 649 K C 1.407 178.001 176.600 -0.011 0.000 1.023 649 K CA -0.064 56.216 56.287 -0.011 0.000 1.127 649 K CB 0.516 33.010 32.500 -0.010 0.000 0.856 649 K HN -0.160 nan 8.250 nan 0.000 0.514 650 K N 0.474 120.866 120.400 -0.013 0.000 2.313 650 K HA 0.072 4.392 4.320 0.000 0.000 0.197 650 K C -0.272 176.323 176.600 -0.010 0.000 1.061 650 K CA 0.443 56.722 56.287 -0.013 0.000 0.980 650 K CB 0.630 33.119 32.500 -0.018 0.000 0.888 650 K HN 0.150 nan 8.250 nan 0.000 0.502 651 Q N 2.109 121.904 119.800 -0.009 0.000 2.434 651 Q HA -0.169 4.171 4.340 0.000 0.000 0.366 651 Q C -1.017 174.979 176.000 -0.007 0.000 1.398 651 Q CA 0.999 56.798 55.803 -0.007 0.000 1.074 651 Q CB -1.131 27.604 28.738 -0.004 0.000 1.236 651 Q HN 0.329 nan 8.270 nan 0.000 0.329 652 D N -0.412 119.983 120.400 -0.009 0.000 2.395 652 D HA 0.272 4.913 4.640 0.000 0.000 0.226 652 D C 1.219 177.516 176.300 -0.005 0.000 1.146 652 D CA 0.554 54.550 54.000 -0.007 0.000 0.830 652 D CB 0.267 41.061 40.800 -0.011 0.000 0.958 652 D HN 0.627 nan 8.370 nan 0.000 0.501 653 G N 0.450 109.248 108.800 -0.004 0.000 2.249 653 G HA2 -0.283 3.678 3.960 0.000 0.000 0.273 653 G HA3 -0.283 3.678 3.960 0.000 0.000 0.273 653 G C 0.262 175.161 174.900 -0.003 0.000 1.036 653 G CA 0.011 45.110 45.100 -0.001 0.000 0.824 653 G HN 0.341 nan 8.290 nan 0.000 0.504 654 V N 0.557 120.465 119.914 -0.009 0.000 2.470 654 V HA 0.483 4.603 4.120 0.000 0.000 0.276 654 V C 1.169 177.256 176.094 -0.011 0.000 1.040 654 V CA 0.168 62.460 62.300 -0.014 0.000 1.008 654 V CB 0.962 32.769 31.823 -0.026 0.000 0.990 654 V HN 0.943 nan 8.190 nan 0.000 0.477 655 V N 2.692 122.602 119.914 -0.007 0.000 3.184 655 V HA 0.554 4.674 4.120 0.000 0.000 0.308 655 V C 0.961 177.050 176.094 -0.008 0.000 1.243 655 V CA -0.257 62.040 62.300 -0.005 0.000 1.058 655 V CB 1.364 33.188 31.823 0.001 0.000 1.183 655 V HN 0.546 nan 8.190 nan 0.000 0.471 656 S N 0.520 116.216 115.700 -0.005 0.000 2.423 656 S HA -0.077 4.393 4.470 0.000 0.000 0.231 656 S C 1.524 176.121 174.600 -0.004 0.000 1.014 656 S CA 1.701 59.897 58.200 -0.007 0.000 0.965 656 S CB -0.446 62.751 63.200 -0.005 0.000 0.785 656 S HN 1.108 nan 8.310 nan 0.000 0.495 657 T N -0.698 113.857 114.554 0.001 0.000 3.163 657 T HA 0.264 4.614 4.350 0.000 0.000 0.252 657 T C 0.411 175.117 174.700 0.009 0.000 1.056 657 T CA -0.280 61.823 62.100 0.006 0.000 0.947 657 T CB 0.001 68.875 68.868 0.011 0.000 1.016 657 T HN -0.032 nan 8.240 nan 0.000 0.554 658 S N 1.667 117.369 115.700 0.003 0.000 2.533 658 S HA 0.375 4.845 4.470 0.000 0.000 0.282 658 S C 0.246 174.849 174.600 0.005 0.000 1.304 658 S CA -0.570 57.633 58.200 0.004 0.000 1.063 658 S CB -0.042 63.153 63.200 -0.008 0.000 0.881 658 S HN 0.346 nan 8.310 nan 0.000 0.493 659 I N 3.837 124.422 120.570 0.025 0.000 2.575 659 I HA 0.220 4.390 4.170 0.000 0.000 0.285 659 I C 0.225 176.360 176.117 0.031 0.000 1.085 659 I CA 0.416 61.740 61.300 0.040 0.000 1.403 659 I CB 0.469 38.509 38.000 0.067 0.000 1.409 659 I HN 0.516 nan 8.210 nan 0.000 0.557 660 I N 7.015 127.581 120.570 -0.006 0.000 2.460 660 I HA 0.369 4.539 4.170 0.000 0.000 0.298 660 I C -1.032 175.049 176.117 -0.060 0.000 0.989 660 I CA -0.815 60.406 61.300 -0.131 0.000 1.173 660 I CB 1.325 39.206 38.000 -0.199 0.000 1.338 660 I HN 0.498 nan 8.210 nan 0.000 0.456 661 Y N 2.607 122.743 120.300 -0.273 0.000 2.534 661 Y HA 0.530 5.080 4.550 0.000 0.000 0.345 661 Y C -1.036 174.647 175.900 -0.363 0.000 1.031 661 Y CA -1.273 56.712 58.100 -0.190 0.000 1.022 661 Y CB 0.864 39.286 38.460 -0.063 0.000 1.292 661 Y HN 0.368 nan 8.280 nan 0.000 0.459 662 F N 0.426 120.456 119.950 0.134 0.000 2.682 662 F HA 0.179 4.706 4.527 0.000 0.000 0.308 662 F C 1.167 177.035 175.800 0.112 0.000 1.093 662 F CA 0.068 58.099 58.000 0.053 0.000 1.244 662 F CB 0.497 39.510 39.000 0.022 0.000 1.052 662 F HN 0.667 nan 8.300 nan 0.000 0.573 663 T N -2.504 112.259 114.554 0.348 0.000 2.754 663 T HA 0.075 4.426 4.350 0.000 0.000 0.286 663 T C 1.181 175.993 174.700 0.186 0.000 0.997 663 T CA -0.334 61.894 62.100 0.212 0.000 0.982 663 T CB 1.100 70.051 68.868 0.138 0.000 1.027 663 T HN 0.113 nan 8.240 nan 0.000 0.529 664 E N -0.419 119.792 120.200 0.017 0.000 2.208 664 E HA -0.016 4.334 4.350 0.000 0.000 0.193 664 E C -0.152 176.222 176.600 -0.376 0.000 0.988 664 E CA 0.956 57.240 56.400 -0.194 0.000 0.828 664 E CB -0.025 29.473 29.700 -0.336 0.000 0.763 664 E HN 0.811 nan 8.360 nan 0.000 0.478 665 H N -1.553 117.531 119.070 0.024 0.000 2.768 665 H HA 0.326 4.882 4.556 0.000 0.000 0.371 665 H C -0.861 174.129 175.328 -0.563 0.000 1.151 665 H CA -0.582 55.379 56.048 -0.146 0.000 1.165 665 H CB 1.770 31.473 29.762 -0.098 0.000 1.722 665 H HN -0.026 nan 8.280 nan 0.000 0.543 666 S N 2.556 117.840 115.700 -0.694 0.000 2.566 666 S HA 0.118 4.588 4.470 0.000 0.000 0.280 666 S C -2.012 172.346 174.600 -0.404 0.000 1.343 666 S CA -0.964 56.671 58.200 -0.941 0.000 1.036 666 S CB 0.201 63.098 63.200 -0.505 0.000 0.866 666 S HN 0.513 nan 8.310 nan 0.000 0.526 667 P HA 0.399 nan 4.420 nan 0.000 0.278 667 P C -2.787 174.452 177.300 -0.102 0.000 1.266 667 P CA -1.832 61.185 63.100 -0.140 0.000 0.807 667 P CB -0.724 30.926 31.700 -0.083 0.000 1.094 668 P HA 0.146 nan 4.420 nan 0.000 0.267 668 P C -0.869 176.408 177.300 -0.039 0.000 1.209 668 P CA 0.250 63.319 63.100 -0.051 0.000 0.763 668 P CB 0.227 31.904 31.700 -0.038 0.000 0.816 669 L N 6.300 127.500 121.223 -0.038 0.000 2.362 669 L HA 0.513 4.853 4.340 0.000 0.000 0.275 669 L C -1.928 174.929 176.870 -0.021 0.000 0.998 669 L CA -2.306 52.520 54.840 -0.024 0.000 0.820 669 L CB 0.585 42.630 42.059 -0.023 0.000 1.270 669 L HN 0.279 nan 8.230 nan 0.000 0.415 670 P HA 0.137 nan 4.420 nan 0.000 0.270 670 P C -1.858 175.439 177.300 -0.005 0.000 1.221 670 P CA -0.737 62.366 63.100 0.004 0.000 0.788 670 P CB -0.108 31.607 31.700 0.024 0.000 0.904 671 P HA -0.194 nan 4.420 nan 0.000 0.211 671 P C 0.075 177.277 177.300 -0.163 0.000 1.181 671 P CA 1.789 64.842 63.100 -0.077 0.000 0.929 671 P CB -0.215 31.503 31.700 0.029 0.000 0.789 672 Y N 0.881 121.180 120.300 -0.002 0.000 2.821 672 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 672 Y C 0.823 176.723 175.900 -0.000 0.000 1.251 672 Y CA -0.332 57.768 58.100 -0.001 0.000 1.494 672 Y CB -0.442 38.017 38.460 -0.001 0.000 1.493 672 Y HN -0.010 nan 8.280 nan 0.000 0.496 673 T N -0.600 113.995 114.554 0.068 0.000 2.912 673 T HA 0.694 5.045 4.350 0.000 0.000 0.288 673 T C -2.475 172.247 174.700 0.037 0.000 1.030 673 T CA -2.403 59.729 62.100 0.052 0.000 1.020 673 T CB 1.824 70.709 68.868 0.029 0.000 1.056 673 T HN 0.041 nan 8.240 nan 0.000 0.480 674 P HA 0.455 nan 4.420 nan 0.000 0.274 674 P C -2.521 174.792 177.300 0.022 0.000 1.246 674 P CA -1.321 61.796 63.100 0.029 0.000 0.795 674 P CB -0.795 30.920 31.700 0.026 0.000 1.006 675 P HA 0.048 nan 4.420 nan 0.000 0.270 675 P C -0.093 177.224 177.300 0.029 0.000 1.221 675 P CA 0.129 63.242 63.100 0.021 0.000 0.788 675 P CB 0.062 31.770 31.700 0.012 0.000 0.904 676 T N -1.670 112.914 114.554 0.050 0.000 2.938 676 T HA 0.639 4.989 4.350 0.000 0.000 0.285 676 T C -0.641 174.054 174.700 -0.008 0.000 1.028 676 T CA -0.933 61.209 62.100 0.070 0.000 1.005 676 T CB 0.911 69.919 68.868 0.233 0.000 1.157 676 T HN 0.298 nan 8.240 nan 0.000 0.550 677 L N 1.118 122.277 121.223 -0.106 0.000 2.415 677 L HA 0.495 4.835 4.340 0.000 0.000 0.268 677 L C -0.457 176.081 176.870 -0.554 0.000 0.984 677 L CA -0.785 53.911 54.840 -0.239 0.000 0.853 677 L CB 1.585 43.527 42.059 -0.194 0.000 1.215 677 L HN 0.848 nan 8.230 nan 0.000 0.419 678 K N 5.397 125.408 120.400 -0.649 0.000 2.312 678 K HA 0.330 4.650 4.320 0.000 0.000 0.287 678 K C -0.282 175.965 176.600 -0.588 0.000 1.062 678 K CA -0.313 55.396 56.287 -0.964 0.000 0.934 678 K CB 0.652 32.772 32.500 -0.634 0.000 1.027 678 K HN 0.711 nan 8.250 nan 0.000 0.478 679 L N 5.348 126.152 121.223 -0.698 0.000 3.154 679 L HA 0.216 4.556 4.340 0.000 0.000 0.266 679 L C 1.630 178.339 176.870 -0.268 0.000 1.300 679 L CA -0.457 54.085 54.840 -0.496 0.000 1.028 679 L CB 0.148 41.828 42.059 -0.632 0.000 1.412 679 L HN 0.666 nan 8.230 nan 0.000 0.564 680 R N 1.730 122.124 120.500 -0.177 0.000 2.092 680 R HA -0.088 4.252 4.340 0.000 0.000 0.231 680 R C 1.642 177.974 176.300 0.054 0.000 1.119 680 R CA 1.383 57.500 56.100 0.028 0.000 0.970 680 R CB 0.016 30.315 30.300 -0.002 0.000 0.864 680 R HN 0.585 nan 8.270 nan 0.000 0.440 681 N N 1.100 119.799 118.700 -0.002 0.000 2.571 681 N HA -0.108 4.632 4.740 0.000 0.000 0.189 681 N C 1.388 176.916 175.510 0.029 0.000 1.154 681 N CA 0.741 53.797 53.050 0.008 0.000 0.907 681 N CB -0.324 38.154 38.487 -0.014 0.000 0.977 681 N HN 0.520 nan 8.380 nan 0.000 0.449 682 I N -3.973 116.633 120.570 0.059 0.000 4.147 682 I HA 0.380 4.550 4.170 0.000 0.000 0.329 682 I C -0.311 175.868 176.117 0.103 0.000 1.424 682 I CA -0.763 60.580 61.300 0.072 0.000 1.127 682 I CB 0.184 38.223 38.000 0.064 0.000 1.128 682 I HN -0.155 nan 8.210 nan 0.000 0.417 683 L N 2.431 123.733 121.223 0.131 0.000 2.290 683 L HA 0.462 4.802 4.340 0.000 0.000 0.284 683 L C -0.259 176.647 176.870 0.059 0.000 1.078 683 L CA 0.114 55.014 54.840 0.099 0.000 0.815 683 L CB 0.760 42.907 42.059 0.147 0.000 1.162 683 L HN 0.132 nan 8.230 nan 0.000 0.435 684 D N 4.161 124.593 120.400 0.054 0.000 2.343 684 D HA 0.109 4.749 4.640 0.000 0.000 0.255 684 D C 0.590 176.904 176.300 0.023 0.000 1.187 684 D CA 0.227 54.258 54.000 0.051 0.000 0.875 684 D CB 0.780 41.637 40.800 0.096 0.000 1.136 684 D HN 0.624 nan 8.370 nan 0.000 0.469 685 L N 2.162 123.383 121.223 -0.003 0.000 2.592 685 L HA 0.146 4.487 4.340 0.000 0.000 0.227 685 L C 0.663 177.495 176.870 -0.063 0.000 1.127 685 L CA 0.099 54.926 54.840 -0.021 0.000 0.884 685 L CB 0.211 42.263 42.059 -0.012 0.000 1.065 685 L HN 0.231 nan 8.230 nan 0.000 0.457 686 S N 0.340 115.980 115.700 -0.100 0.000 2.474 686 S HA 0.278 4.748 4.470 0.000 0.000 0.224 686 S C -2.335 172.068 174.600 -0.328 0.000 1.209 686 S CA -0.768 57.308 58.200 -0.206 0.000 1.212 686 S CB 0.339 63.404 63.200 -0.226 0.000 1.137 686 S HN 0.045 nan 8.310 nan 0.000 0.446 687 P HA 0.332 nan 4.420 nan 0.000 0.279 687 P C -0.634 176.480 177.300 -0.310 0.000 1.239 687 P CA -0.411 62.554 63.100 -0.224 0.000 0.789 687 P CB 0.435 32.077 31.700 -0.098 0.000 0.933 688 F N 0.829 120.691 119.950 -0.147 0.000 2.484 688 F HA 0.244 4.771 4.527 0.000 0.000 0.360 688 F C 1.431 177.146 175.800 -0.141 0.000 1.101 688 F CA 0.927 58.838 58.000 -0.149 0.000 1.251 688 F CB 0.535 39.416 39.000 -0.199 0.000 1.132 688 F HN 0.167 nan 8.300 nan 0.000 0.570 689 T N 2.720 117.313 114.554 0.065 0.000 2.906 689 T HA 0.697 5.047 4.350 0.000 0.000 0.295 689 T C -1.305 173.414 174.700 0.031 0.000 1.075 689 T CA -0.680 61.430 62.100 0.017 0.000 1.005 689 T CB 2.298 71.158 68.868 -0.012 0.000 1.136 689 T HN 0.401 nan 8.240 nan 0.000 0.498 690 V N 1.683 121.610 119.914 0.021 0.000 3.178 690 V HA 0.692 4.813 4.120 0.000 0.000 0.302 690 V C -0.301 175.805 176.094 0.020 0.000 1.262 690 V CA -0.733 61.581 62.300 0.023 0.000 1.030 690 V CB 2.664 34.506 31.823 0.031 0.000 1.074 690 V HN 1.153 nan 8.190 nan 0.000 0.438 691 T N 0.024 114.588 114.554 0.018 0.000 2.868 691 T HA 0.222 4.573 4.350 0.000 0.000 0.292 691 T C 0.820 175.541 174.700 0.035 0.000 1.028 691 T CA 0.268 62.381 62.100 0.021 0.000 1.059 691 T CB 0.930 69.803 68.868 0.009 0.000 0.991 691 T HN 0.853 nan 8.240 nan 0.000 0.531 692 D N 1.021 121.456 120.400 0.059 0.000 2.350 692 D HA -0.094 4.546 4.640 0.000 0.000 0.216 692 D C 1.393 177.720 176.300 0.046 0.000 0.968 692 D CA 0.642 54.676 54.000 0.057 0.000 0.894 692 D CB -0.323 40.528 40.800 0.085 0.000 0.909 692 D HN 0.577 nan 8.370 nan 0.000 0.520 693 L N 0.082 121.334 121.223 0.049 0.000 2.640 693 L HA 0.147 4.487 4.340 0.000 0.000 0.230 693 L C 0.371 177.255 176.870 0.024 0.000 1.123 693 L CA -0.080 54.783 54.840 0.038 0.000 0.900 693 L CB 0.125 42.212 42.059 0.046 0.000 1.146 693 L HN -0.187 nan 8.230 nan 0.000 0.484 694 T N 2.127 116.693 114.554 0.020 0.000 2.888 694 T HA 0.128 4.478 4.350 0.000 0.000 0.301 694 T C -2.297 172.409 174.700 0.010 0.000 1.001 694 T CA -0.853 61.257 62.100 0.016 0.000 1.147 694 T CB 0.599 69.478 68.868 0.018 0.000 0.931 694 T HN -0.102 nan 8.240 nan 0.000 0.541 695 P HA 0.115 nan 4.420 nan 0.000 0.268 695 P C 1.036 178.341 177.300 0.007 0.000 1.204 695 P CA -0.327 62.781 63.100 0.014 0.000 0.768 695 P CB 0.426 32.140 31.700 0.024 0.000 0.842 696 M N 2.536 122.131 119.600 -0.009 0.000 2.213 696 M HA -0.160 4.320 4.480 0.000 0.000 0.263 696 M C 1.704 178.015 176.300 0.019 0.000 1.062 696 M CA 1.807 57.085 55.300 -0.037 0.000 1.105 696 M CB -1.224 31.301 32.600 -0.124 0.000 1.385 696 M HN 0.489 nan 8.290 nan 0.000 0.417 697 E N -0.538 119.690 120.200 0.046 0.000 2.160 697 E HA -0.193 4.157 4.350 0.000 0.000 0.195 697 E C 1.967 178.590 176.600 0.038 0.000 0.991 697 E CA 1.307 57.737 56.400 0.050 0.000 0.810 697 E CB -0.563 29.166 29.700 0.048 0.000 0.742 697 E HN 0.477 nan 8.360 nan 0.000 0.466 698 I N 1.122 121.712 120.570 0.033 0.000 2.406 698 I HA -0.172 3.998 4.170 0.000 0.000 0.249 698 I C 2.264 178.409 176.117 0.047 0.000 1.122 698 I CA 0.430 61.748 61.300 0.030 0.000 1.431 698 I CB 0.134 38.147 38.000 0.023 0.000 1.087 698 I HN 0.010 nan 8.210 nan 0.000 0.424 699 V N 0.311 120.259 119.914 0.058 0.000 2.427 699 V HA -0.209 3.912 4.120 0.000 0.000 0.248 699 V C 2.372 178.586 176.094 0.200 0.000 1.051 699 V CA 1.328 63.700 62.300 0.121 0.000 1.048 699 V CB -0.431 31.447 31.823 0.092 0.000 0.666 699 V HN 0.234 nan 8.190 nan 0.000 0.456 700 V N 0.200 120.173 119.914 0.098 0.000 2.427 700 V HA -0.236 3.885 4.120 0.000 0.000 0.248 700 V C 2.320 178.479 176.094 0.108 0.000 1.051 700 V CA 2.192 64.543 62.300 0.085 0.000 1.048 700 V CB -0.616 31.234 31.823 0.045 0.000 0.666 700 V HN 0.542 nan 8.190 nan 0.000 0.456 701 D N 0.261 120.703 120.400 0.069 0.000 2.097 701 D HA -0.132 4.508 4.640 0.000 0.000 0.195 701 D C 1.995 178.309 176.300 0.024 0.000 0.989 701 D CA 1.394 55.416 54.000 0.037 0.000 0.827 701 D CB -0.157 40.655 40.800 0.019 0.000 0.966 701 D HN 0.408 nan 8.370 nan 0.000 0.456 702 I N -0.507 120.075 120.570 0.020 0.000 2.226 702 I HA -0.257 3.913 4.170 0.000 0.000 0.245 702 I C 2.011 178.060 176.117 -0.112 0.000 1.100 702 I CA 0.673 61.931 61.300 -0.069 0.000 1.374 702 I CB -0.275 37.668 38.000 -0.096 0.000 1.057 702 I HN -0.012 nan 8.210 nan 0.000 0.413 703 F N 0.797 120.679 119.950 -0.112 0.000 2.161 703 F HA -0.225 4.302 4.527 0.000 0.000 0.300 703 F C 2.769 178.511 175.800 -0.096 0.000 1.089 703 F CA 1.623 59.556 58.000 -0.112 0.000 1.282 703 F CB -0.293 38.661 39.000 -0.076 0.000 1.010 703 F HN -0.069 nan 8.300 nan 0.000 0.485 704 R N 0.620 121.186 120.500 0.109 0.000 2.062 704 R HA -0.122 4.218 4.340 0.000 0.000 0.229 704 R C 2.082 178.374 176.300 -0.015 0.000 1.128 704 R CA 1.477 57.603 56.100 0.042 0.000 0.960 704 R CB -0.147 30.172 30.300 0.031 0.000 0.855 704 R HN 0.171 nan 8.270 nan 0.000 0.432 705 K N 0.117 120.493 120.400 -0.040 0.000 2.103 705 K HA -0.013 4.307 4.320 0.000 0.000 0.204 705 K C 1.888 178.426 176.600 -0.104 0.000 1.052 705 K CA 0.974 57.223 56.287 -0.062 0.000 0.945 705 K CB 0.114 32.580 32.500 -0.057 0.000 0.722 705 K HN 0.236 nan 8.250 nan 0.000 0.443 706 L N -0.325 120.791 121.223 -0.178 0.000 2.585 706 L HA 0.162 4.502 4.340 0.000 0.000 0.226 706 L C 0.631 177.355 176.870 -0.244 0.000 1.113 706 L CA 0.054 54.734 54.840 -0.267 0.000 0.876 706 L CB 0.036 41.791 42.059 -0.506 0.000 1.072 706 L HN 0.357 nan 8.230 nan 0.000 0.468 707 G N 1.989 110.687 108.800 -0.170 0.000 2.350 707 G HA2 -0.269 3.691 3.960 0.000 0.000 0.298 707 G HA3 -0.269 3.691 3.960 0.000 0.000 0.298 707 G C -0.034 174.767 174.900 -0.164 0.000 1.037 707 G CA -0.059 44.975 45.100 -0.110 0.000 1.074 707 G HN 0.222 nan 8.290 nan 0.000 0.511 708 L N -0.272 120.776 121.223 -0.292 0.000 2.371 708 L HA 0.423 4.763 4.340 0.000 0.000 0.272 708 L C 1.768 178.555 176.870 -0.138 0.000 1.124 708 L CA -1.149 53.450 54.840 -0.402 0.000 0.816 708 L CB 0.815 42.306 42.059 -0.947 0.000 1.129 708 L HN 0.131 nan 8.230 nan 0.000 0.448 709 R N 1.373 121.833 120.500 -0.067 0.000 2.210 709 R HA 0.100 4.440 4.340 0.000 0.000 0.203 709 R C 0.218 176.577 176.300 0.098 0.000 1.010 709 R CA 0.420 56.551 56.100 0.051 0.000 1.008 709 R CB 0.056 30.379 30.300 0.038 0.000 0.923 709 R HN 0.760 nan 8.270 nan 0.000 0.469 710 Q N -1.283 118.503 119.800 -0.024 0.000 2.804 710 Q HA 0.295 4.635 4.340 0.000 0.000 0.302 710 Q C -1.478 174.429 176.000 -0.155 0.000 0.885 710 Q CA -0.832 54.975 55.803 0.007 0.000 0.759 710 Q CB 1.441 30.095 28.738 -0.140 0.000 1.465 710 Q HN 0.006 nan 8.270 nan 0.000 0.432 711 C N 1.341 120.615 119.300 -0.044 0.000 2.811 711 C HA 0.650 5.110 4.460 0.000 0.000 0.352 711 C C -1.208 173.756 174.990 -0.044 0.000 1.098 711 C CA -0.444 58.533 59.018 -0.067 0.000 1.295 711 C CB 0.646 28.385 27.740 -0.002 0.000 1.758 711 C HN 0.753 nan 8.230 nan 0.000 0.488 712 L N 5.473 126.654 121.223 -0.070 0.000 2.325 712 L HA 0.717 5.058 4.340 0.000 0.000 0.279 712 L C -0.260 176.604 176.870 -0.009 0.000 1.054 712 L CA -0.613 54.197 54.840 -0.050 0.000 0.804 712 L CB 1.614 43.637 42.059 -0.060 0.000 1.200 712 L HN 0.428 nan 8.230 nan 0.000 0.436 713 V N 1.036 120.951 119.914 0.001 0.000 2.459 713 V HA 0.523 4.644 4.120 0.000 0.000 0.295 713 V C 0.208 176.317 176.094 0.025 0.000 1.029 713 V CA -0.491 61.818 62.300 0.014 0.000 0.874 713 V CB 1.780 33.610 31.823 0.012 0.000 0.985 713 V HN 0.928 nan 8.190 nan 0.000 0.438 714 T N 0.664 115.239 114.554 0.034 0.000 2.924 714 T HA 0.680 5.030 4.350 0.000 0.000 0.291 714 T C -0.919 173.835 174.700 0.090 0.000 1.045 714 T CA -0.711 61.417 62.100 0.047 0.000 1.015 714 T CB 1.859 70.739 68.868 0.019 0.000 1.103 714 T HN 0.814 nan 8.240 nan 0.000 0.496 715 H N 1.193 120.263 119.070 -0.000 0.000 2.970 715 H HA 0.437 4.993 4.556 0.000 0.000 0.315 715 H C -0.218 175.111 175.328 0.001 0.000 0.992 715 H CA -0.221 55.827 56.048 0.001 0.000 1.363 715 H CB -0.081 29.681 29.762 0.001 0.000 1.532 715 H HN 0.728 nan 8.280 nan 0.000 0.514 716 N N 4.038 122.517 118.700 -0.368 0.000 2.740 716 N HA -0.169 4.571 4.740 0.000 0.000 0.248 716 N C 1.069 176.521 175.510 -0.096 0.000 1.062 716 N CA 1.677 54.570 53.050 -0.261 0.000 0.704 716 N CB -1.387 36.906 38.487 -0.323 0.000 0.968 716 N HN 1.186 nan 8.380 nan 0.000 0.547 717 G N -1.388 107.378 108.800 -0.057 0.000 2.179 717 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 717 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 717 G C 0.055 174.957 174.900 0.002 0.000 0.977 717 G CA 0.603 45.689 45.100 -0.023 0.000 0.641 717 G HN 0.611 nan 8.290 nan 0.000 0.533 718 R N -0.430 120.084 120.500 0.023 0.000 2.540 718 R HA 0.665 5.005 4.340 0.000 0.000 0.287 718 R C -0.345 175.985 176.300 0.049 0.000 0.980 718 R CA -1.053 55.072 56.100 0.041 0.000 0.966 718 R CB 1.830 32.166 30.300 0.060 0.000 1.106 718 R HN 0.199 nan 8.270 nan 0.000 0.480 719 L N 3.022 124.267 121.223 0.038 0.000 2.360 719 L HA 0.108 4.448 4.340 0.000 0.000 0.276 719 L C 0.319 177.210 176.870 0.036 0.000 1.121 719 L CA 0.525 55.386 54.840 0.034 0.000 0.845 719 L CB 0.469 42.546 42.059 0.030 0.000 1.143 719 L HN 0.726 nan 8.230 nan 0.000 0.452 720 L N 4.124 125.368 121.223 0.034 0.000 2.445 720 L HA 0.498 4.838 4.340 0.000 0.000 0.207 720 L C 0.998 177.873 176.870 0.008 0.000 1.053 720 L CA 0.548 55.402 54.840 0.023 0.000 0.841 720 L CB 0.249 42.325 42.059 0.028 0.000 1.074 720 L HN 0.830 nan 8.230 nan 0.000 0.479 721 G N -0.823 107.980 108.800 0.005 0.000 2.578 721 G HA2 0.433 4.394 3.960 0.000 0.000 0.302 721 G HA3 0.433 4.394 3.960 0.000 0.000 0.302 721 G C -2.046 172.844 174.900 -0.018 0.000 1.243 721 G CA -0.279 44.815 45.100 -0.011 0.000 0.843 721 G HN -0.109 nan 8.290 nan 0.000 0.486 722 I N -0.630 119.921 120.570 -0.032 0.000 2.841 722 I HA 0.677 4.847 4.170 0.000 0.000 0.298 722 I C -1.696 174.401 176.117 -0.033 0.000 1.304 722 I CA -1.238 60.039 61.300 -0.039 0.000 1.019 722 I CB 2.235 40.199 38.000 -0.061 0.000 1.282 722 I HN 0.460 nan 8.210 nan 0.000 0.432 723 I N 5.268 125.836 120.570 -0.003 0.000 2.499 723 I HA 0.366 4.537 4.170 0.000 0.000 0.288 723 I C -0.189 175.969 176.117 0.069 0.000 1.048 723 I CA -0.412 60.889 61.300 0.003 0.000 1.062 723 I CB 2.367 40.374 38.000 0.011 0.000 1.238 723 I HN 0.575 nan 8.210 nan 0.000 0.426 724 T N 0.847 115.399 114.554 -0.004 0.000 2.944 724 T HA 0.331 4.681 4.350 0.000 0.000 0.284 724 T C 0.840 175.505 174.700 -0.058 0.000 1.010 724 T CA -0.776 61.350 62.100 0.043 0.000 1.025 724 T CB 2.163 71.042 68.868 0.019 0.000 1.079 724 T HN 0.588 nan 8.240 nan 0.000 0.516 725 K N 1.025 121.468 120.400 0.072 0.000 2.074 725 K HA -0.151 4.169 4.320 0.000 0.000 0.209 725 K C 2.086 178.610 176.600 -0.126 0.000 1.048 725 K CA 1.958 58.233 56.287 -0.020 0.000 0.926 725 K CB -0.368 32.210 32.500 0.130 0.000 0.713 725 K HN 0.709 nan 8.250 nan 0.000 0.444 726 K N -0.275 120.089 120.400 -0.060 0.000 2.217 726 K HA -0.109 4.211 4.320 0.000 0.000 0.202 726 K C 1.081 177.635 176.600 -0.077 0.000 1.051 726 K CA 1.504 57.760 56.287 -0.052 0.000 0.952 726 K CB -0.049 32.442 32.500 -0.015 0.000 0.736 726 K HN 0.146 nan 8.250 nan 0.000 0.453 727 D N 0.520 120.860 120.400 -0.101 0.000 2.123 727 D HA -0.147 4.493 4.640 0.000 0.000 0.196 727 D C 1.821 178.038 176.300 -0.138 0.000 0.992 727 D CA 1.121 55.056 54.000 -0.108 0.000 0.833 727 D CB -0.086 40.641 40.800 -0.121 0.000 0.954 727 D HN 0.033 nan 8.370 nan 0.000 0.455 728 V N 0.720 120.479 119.914 -0.258 0.000 2.515 728 V HA -0.165 3.955 4.120 0.000 0.000 0.250 728 V C 2.469 178.495 176.094 -0.113 0.000 1.058 728 V CA 0.977 63.114 62.300 -0.273 0.000 1.064 728 V CB -0.367 31.098 31.823 -0.596 0.000 0.675 728 V HN 0.216 nan 8.190 nan 0.000 0.461 729 L N -0.635 120.527 121.223 -0.102 0.000 2.131 729 L HA -0.081 4.259 4.340 0.000 0.000 0.206 729 L C 2.492 179.339 176.870 -0.038 0.000 1.087 729 L CA 1.342 56.151 54.840 -0.053 0.000 0.767 729 L CB -0.509 41.525 42.059 -0.043 0.000 0.917 729 L HN 0.246 nan 8.230 nan 0.000 0.441 730 K N -0.949 119.430 120.400 -0.035 0.000 2.211 730 K HA -0.193 4.127 4.320 0.000 0.000 0.203 730 K C 2.036 178.624 176.600 -0.020 0.000 1.050 730 K CA 1.004 57.273 56.287 -0.030 0.000 0.945 730 K CB -0.155 32.331 32.500 -0.024 0.000 0.732 730 K HN 0.247 nan 8.250 nan 0.000 0.451 731 H N 1.243 120.250 119.070 -0.104 0.000 2.363 731 H HA 0.029 4.585 4.556 0.000 0.000 0.301 731 H C 1.729 176.993 175.328 -0.106 0.000 1.074 731 H CA 1.437 57.417 56.048 -0.113 0.000 1.354 731 H CB -0.053 29.636 29.762 -0.121 0.000 1.397 731 H HN 0.036 nan 8.280 nan 0.000 0.516 732 I N 0.355 120.835 120.570 -0.149 0.000 2.163 732 I HA -0.299 3.871 4.170 0.000 0.000 0.243 732 I C 2.744 178.745 176.117 -0.193 0.000 1.085 732 I CA 1.079 62.296 61.300 -0.140 0.000 1.347 732 I CB -0.672 37.334 38.000 0.010 0.000 1.044 732 I HN 0.430 nan 8.210 nan 0.000 0.408 733 A N 0.299 123.027 122.820 -0.153 0.000 1.859 733 A HA -0.349 3.971 4.320 0.000 0.000 0.217 733 A C 2.319 179.760 177.584 -0.240 0.000 1.198 733 A CA 2.283 54.217 52.037 -0.173 0.000 0.629 733 A CB -0.988 17.947 19.000 -0.108 0.000 0.830 733 A HN 0.512 nan 8.150 nan 0.000 0.446 734 Q N -1.224 118.440 119.800 -0.227 0.000 2.152 734 Q HA -0.222 4.119 4.340 0.000 0.000 0.206 734 Q C 2.108 177.914 176.000 -0.322 0.000 0.985 734 Q CA 2.085 57.749 55.803 -0.232 0.000 0.863 734 Q CB -0.208 28.414 28.738 -0.194 0.000 0.904 734 Q HN 0.753 nan 8.270 nan 0.000 0.422 735 M N -0.429 118.906 119.600 -0.442 0.000 2.175 735 M HA -0.067 4.413 4.480 0.000 0.000 0.264 735 M C 0.811 176.833 176.300 -0.463 0.000 1.063 735 M CA 0.935 55.952 55.300 -0.472 0.000 1.119 735 M CB 0.156 32.510 32.600 -0.410 0.000 1.377 735 M HN 0.096 nan 8.290 nan 0.000 0.415 736 A N 1.739 124.154 122.820 -0.676 0.000 2.922 736 A HA 0.369 4.689 4.320 0.000 0.000 0.298 736 A C -0.362 176.983 177.584 -0.398 0.000 1.588 736 A CA -0.257 51.258 52.037 -0.871 0.000 1.288 736 A CB -0.560 17.741 19.000 -1.165 0.000 1.130 736 A HN 0.370 nan 8.150 nan 0.000 0.557 746 N N 1.677 120.495 118.700 0.196 0.000 2.461 746 N HA -0.074 4.666 4.740 0.000 0.000 0.188 746 N C 1.342 176.939 175.510 0.145 0.000 1.134 746 N CA 0.588 53.721 53.050 0.139 0.000 0.878 746 N CB 0.317 38.845 38.487 0.068 0.000 0.972 746 N HN 0.771 nan 8.380 nan 0.000 0.456 747 E N 0.198 120.531 120.200 0.222 0.000 2.285 747 E HA -0.148 4.202 4.350 0.000 0.000 0.194 747 E C 1.528 178.209 176.600 0.135 0.000 0.997 747 E CA 0.424 56.921 56.400 0.162 0.000 0.845 747 E CB -0.433 29.379 29.700 0.186 0.000 0.782 747 E HN 0.387 nan 8.360 nan 0.000 0.491 748 F N 1.749 121.721 119.950 0.037 0.000 2.407 748 F HA 0.113 4.640 4.527 0.000 0.000 0.299 748 F C 1.541 177.341 175.800 0.000 0.000 1.097 748 F CA 0.677 58.669 58.000 -0.014 0.000 1.422 748 F CB 0.224 39.209 39.000 -0.024 0.000 1.067 748 F HN -0.095 nan 8.300 nan 0.000 0.539 749 L N 0.670 121.748 121.223 -0.241 0.000 2.509 749 L HA 0.022 4.362 4.340 0.000 0.000 0.222 749 L C 1.192 177.924 176.870 -0.232 0.000 1.123 749 L CA 0.413 55.047 54.840 -0.344 0.000 0.856 749 L CB -0.464 41.525 42.059 -0.116 0.000 0.985 749 L HN 0.232 nan 8.230 nan 0.000 0.456 750 E N 0.389 120.502 120.200 -0.145 0.000 2.405 750 E HA 0.283 4.634 4.350 0.000 0.000 0.214 750 E C -0.103 176.440 176.600 -0.095 0.000 1.101 750 E CA -0.123 56.221 56.400 -0.094 0.000 1.254 750 E CB 0.591 30.268 29.700 -0.038 0.000 1.240 750 E HN 0.128 nan 8.360 nan 0.000 0.439 751 V N 0.000 119.818 119.914 -0.161 0.000 2.409 751 V HA 0.000 4.120 4.120 0.000 0.000 0.244 751 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 751 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 751 V HN 0.000 nan 8.190 nan 0.000 0.556