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 1d5j_1_B DATA FIRST_RESID 583 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 583 F HA 0.000 nan 4.527 nan 0.000 0.279 583 F C 0.000 175.823 175.800 0.039 0.000 0.967 583 F CA 0.000 58.027 58.000 0.046 0.000 1.383 583 F CB 0.000 39.033 39.000 0.055 0.000 1.145 584 R N -0.569 120.215 120.500 0.473 0.000 2.846 584 R HA 0.845 5.185 4.340 0.001 0.000 0.263 584 R C -1.247 175.270 176.300 0.363 0.000 1.080 584 R CA -0.374 55.909 56.100 0.305 0.000 0.961 584 R CB 2.366 32.766 30.300 0.166 0.000 1.231 584 R HN 1.084 nan 8.270 nan 0.000 0.465 585 T N -2.272 112.413 114.554 0.218 0.000 2.654 585 T HA 0.590 4.940 4.350 0.001 0.000 0.289 585 T C -1.065 173.633 174.700 -0.004 0.000 1.062 585 T CA -0.665 61.536 62.100 0.168 0.000 1.041 585 T CB 0.791 69.759 68.868 0.167 0.000 1.417 585 T HN 0.171 nan 8.240 nan 0.000 0.510 586 F N 1.239 121.204 119.950 0.025 0.000 2.450 586 F HA 0.571 5.098 4.527 0.001 0.000 0.332 586 F C -2.251 173.486 175.800 -0.106 0.000 1.093 586 F CA -2.502 55.441 58.000 -0.094 0.000 1.003 586 F CB 1.032 39.971 39.000 -0.102 0.000 1.151 586 F HN 0.317 nan 8.300 nan 0.000 0.474 587 P HA 0.029 nan 4.420 nan 0.000 0.255 587 P C 0.577 177.873 177.300 -0.006 0.000 1.151 587 P CA 1.530 64.612 63.100 -0.030 0.000 0.767 587 P CB -0.009 31.654 31.700 -0.063 0.000 0.736 588 G N 4.072 112.866 108.800 -0.010 0.000 2.157 588 G HA2 -0.306 3.654 3.960 0.001 0.000 0.248 588 G HA3 -0.306 3.654 3.960 0.001 0.000 0.248 588 G C 0.595 175.487 174.900 -0.013 0.000 0.979 588 G CA -0.180 44.911 45.100 -0.016 0.000 0.650 588 G HN 0.631 nan 8.290 nan 0.000 0.529 589 I N -0.181 120.394 120.570 0.008 0.000 6.679 589 I HA -0.160 4.011 4.170 0.001 0.000 0.126 589 I C -1.400 174.699 176.117 -0.030 0.000 1.811 589 I CA 0.652 61.954 61.300 0.004 0.000 2.117 589 I CB -0.814 37.181 38.000 -0.009 0.000 3.492 589 I HN 0.290 nan 8.210 nan 0.000 0.193 590 P HA 0.192 nan 4.420 nan 0.000 0.271 590 P C -0.468 176.741 177.300 -0.150 0.000 1.226 590 P CA 0.356 63.382 63.100 -0.124 0.000 0.765 590 P CB 0.973 32.574 31.700 -0.166 0.000 0.835 591 K N 1.757 122.058 120.400 -0.165 0.000 2.499 591 K HA 0.498 4.818 4.320 0.001 0.000 0.277 591 K C -1.402 175.134 176.600 -0.107 0.000 1.025 591 K CA -1.107 55.142 56.287 -0.063 0.000 0.900 591 K CB 0.899 33.409 32.500 0.018 0.000 1.494 591 K HN 0.152 nan 8.250 nan 0.000 0.442 592 W N 1.890 123.305 121.300 0.192 0.000 2.316 592 W HA 0.412 5.073 4.660 0.001 0.000 0.311 592 W C 1.539 178.111 176.519 0.089 0.000 1.217 592 W CA -0.546 56.852 57.345 0.088 0.000 1.199 592 W CB 1.311 30.776 29.460 0.008 0.000 1.202 592 W HN 0.672 nan 8.180 nan 0.000 0.528 593 R N 2.730 123.381 120.500 0.251 0.000 2.092 593 R HA -0.094 4.247 4.340 0.001 0.000 0.231 593 R C 0.465 176.858 176.300 0.156 0.000 1.119 593 R CA 1.051 57.248 56.100 0.163 0.000 0.970 593 R CB 0.006 30.369 30.300 0.105 0.000 0.864 593 R HN 0.568 nan 8.270 nan 0.000 0.440 594 K N -0.037 120.468 120.400 0.175 0.000 2.098 594 K HA 0.116 4.436 4.320 0.001 0.000 0.261 594 K C 0.544 177.161 176.600 0.029 0.000 0.987 594 K CA 0.098 56.442 56.287 0.094 0.000 0.916 594 K CB 1.605 34.153 32.500 0.079 0.000 1.039 594 K HN -0.067 nan 8.250 nan 0.000 0.455 595 T N -2.706 111.838 114.554 -0.017 0.000 3.037 595 T HA -0.046 4.305 4.350 0.001 0.000 0.251 595 T C 0.367 174.952 174.700 -0.191 0.000 1.079 595 T CA 0.164 62.198 62.100 -0.110 0.000 1.067 595 T CB -0.213 68.619 68.868 -0.060 0.000 0.948 595 T HN 0.705 nan 8.240 nan 0.000 0.496 596 H N 1.132 120.076 119.070 -0.210 0.000 2.724 596 H HA 0.497 5.053 4.556 0.001 0.000 0.278 596 H C -1.153 174.042 175.328 -0.221 0.000 1.159 596 H CA -0.780 55.129 56.048 -0.232 0.000 1.254 596 H CB 0.121 29.808 29.762 -0.126 0.000 1.412 596 H HN 0.136 nan 8.280 nan 0.000 0.488 597 L N 3.814 124.705 121.223 -0.553 0.000 2.357 597 L HA 0.204 4.544 4.340 0.001 0.000 0.273 597 L C 1.055 177.789 176.870 -0.227 0.000 1.080 597 L CA -0.268 54.332 54.840 -0.399 0.000 0.803 597 L CB 1.618 43.400 42.059 -0.462 0.000 1.174 597 L HN 0.613 nan 8.230 nan 0.000 0.443 598 T N -0.626 113.850 114.554 -0.130 0.000 2.945 598 T HA 0.752 5.103 4.350 0.001 0.000 0.286 598 T C -0.735 174.010 174.700 0.074 0.000 1.025 598 T CA -0.596 61.497 62.100 -0.012 0.000 1.039 598 T CB 1.428 70.275 68.868 -0.035 0.000 1.068 598 T HN 0.502 nan 8.240 nan 0.000 0.497 599 Y N -0.596 119.636 120.300 -0.113 0.000 2.534 599 Y HA 0.785 5.335 4.550 0.001 0.000 0.345 599 Y C -0.763 175.055 175.900 -0.136 0.000 1.031 599 Y CA -1.457 56.560 58.100 -0.139 0.000 1.022 599 Y CB 1.824 40.169 38.460 -0.191 0.000 1.292 599 Y HN 0.962 nan 8.280 nan 0.000 0.459 600 R N 4.608 125.008 120.500 -0.167 0.000 2.538 600 R HA 0.514 4.854 4.340 0.001 0.000 0.292 600 R C -1.899 174.318 176.300 -0.138 0.000 1.008 600 R CA -0.721 55.226 56.100 -0.256 0.000 0.896 600 R CB 1.464 31.661 30.300 -0.171 0.000 1.187 600 R HN 1.007 nan 8.270 nan 0.000 0.440 601 I N 6.142 126.599 120.570 -0.187 0.000 2.293 601 I HA 0.028 4.198 4.170 0.001 0.000 0.299 601 I C 1.540 177.559 176.117 -0.163 0.000 1.153 601 I CA -0.298 60.889 61.300 -0.189 0.000 1.302 601 I CB 1.285 39.112 38.000 -0.290 0.000 1.460 601 I HN 0.538 nan 8.210 nan 0.000 0.552 602 V N 5.180 125.049 119.914 -0.075 0.000 2.392 602 V HA -0.234 3.887 4.120 0.001 0.000 0.249 602 V C 0.789 176.900 176.094 0.028 0.000 1.059 602 V CA 1.667 63.965 62.300 -0.004 0.000 1.051 602 V CB -1.293 30.552 31.823 0.037 0.000 0.658 602 V HN 1.004 nan 8.190 nan 0.000 0.455 603 N N -2.412 116.284 118.700 -0.007 0.000 3.243 603 N HA 0.366 5.106 4.740 0.001 0.000 0.280 603 N C -1.545 173.931 175.510 -0.057 0.000 1.545 603 N CA -0.964 52.136 53.050 0.084 0.000 0.854 603 N CB 1.174 39.742 38.487 0.135 0.000 1.612 603 N HN 0.020 nan 8.380 nan 0.000 0.577 604 Y N -1.317 119.007 120.300 0.040 0.000 2.477 604 Y HA 0.529 5.080 4.550 0.001 0.000 0.347 604 Y C 0.423 176.091 175.900 -0.386 0.000 0.981 604 Y CA -0.833 57.178 58.100 -0.149 0.000 1.033 604 Y CB 2.370 40.766 38.460 -0.108 0.000 1.245 604 Y HN 0.633 nan 8.280 nan 0.000 0.455 605 T N 3.570 117.651 114.554 -0.788 0.000 2.901 605 T HA 0.151 4.502 4.350 0.001 0.000 0.301 605 T C -1.783 172.758 174.700 -0.265 0.000 1.012 605 T CA -1.411 60.257 62.100 -0.720 0.000 1.135 605 T CB 0.703 68.874 68.868 -1.163 0.000 0.936 605 T HN 0.436 nan 8.240 nan 0.000 0.539 606 P HA -0.001 nan 4.420 nan 0.000 0.221 606 P C 0.933 178.203 177.300 -0.049 0.000 1.150 606 P CA 0.597 63.661 63.100 -0.061 0.000 0.800 606 P CB 0.158 31.842 31.700 -0.026 0.000 0.787 607 D N -0.712 119.662 120.400 -0.044 0.000 2.149 607 D HA -0.081 4.559 4.640 0.001 0.000 0.198 607 D C 0.870 177.168 176.300 -0.003 0.000 0.990 607 D CA 1.150 55.149 54.000 -0.002 0.000 0.839 607 D CB -0.206 40.636 40.800 0.069 0.000 0.948 607 D HN 0.227 nan 8.370 nan 0.000 0.460 608 L N -0.588 120.618 121.223 -0.029 0.000 2.350 608 L HA 0.417 4.758 4.340 0.001 0.000 0.260 608 L C -2.365 174.490 176.870 -0.025 0.000 1.015 608 L CA -2.202 52.632 54.840 -0.010 0.000 0.821 608 L CB 2.286 44.353 42.059 0.014 0.000 1.370 608 L HN -0.305 nan 8.230 nan 0.000 0.416 609 P HA 0.153 nan 4.420 nan 0.000 0.272 609 P C -0.036 177.241 177.300 -0.038 0.000 1.230 609 P CA -0.457 62.622 63.100 -0.035 0.000 0.788 609 P CB 0.655 32.341 31.700 -0.023 0.000 0.949 610 K N 0.897 121.231 120.400 -0.110 0.000 2.009 610 K HA -0.174 4.146 4.320 0.001 0.000 0.210 610 K C 1.283 177.869 176.600 -0.023 0.000 1.049 610 K CA 1.809 57.983 56.287 -0.189 0.000 0.929 610 K CB -0.621 31.611 32.500 -0.446 0.000 0.714 610 K HN 0.476 nan 8.250 nan 0.000 0.440 611 D N 0.735 121.121 120.400 -0.023 0.000 2.190 611 D HA -0.163 4.477 4.640 0.001 0.000 0.200 611 D C 1.779 178.109 176.300 0.051 0.000 0.992 611 D CA 1.316 55.331 54.000 0.026 0.000 0.854 611 D CB -0.167 40.639 40.800 0.010 0.000 0.936 611 D HN 0.251 nan 8.370 nan 0.000 0.462 612 A N 0.436 123.280 122.820 0.040 0.000 1.930 612 A HA -0.110 4.211 4.320 0.001 0.000 0.217 612 A C 2.535 180.160 177.584 0.067 0.000 1.175 612 A CA 0.986 53.050 52.037 0.044 0.000 0.627 612 A CB -0.531 18.488 19.000 0.031 0.000 0.815 612 A HN 0.157 nan 8.150 nan 0.000 0.443 613 V N 0.591 120.569 119.914 0.105 0.000 2.323 613 V HA -0.205 3.916 4.120 0.001 0.000 0.244 613 V C 2.154 178.320 176.094 0.121 0.000 1.041 613 V CA 2.171 64.546 62.300 0.125 0.000 1.025 613 V CB -0.760 31.197 31.823 0.224 0.000 0.656 613 V HN 0.502 nan 8.190 nan 0.000 0.451 614 D N 0.154 120.662 120.400 0.179 0.000 2.104 614 D HA -0.142 4.499 4.640 0.001 0.000 0.194 614 D C 2.425 178.787 176.300 0.103 0.000 0.994 614 D CA 1.744 55.839 54.000 0.158 0.000 0.830 614 D CB -0.412 40.495 40.800 0.177 0.000 0.959 614 D HN 0.352 nan 8.370 nan 0.000 0.452 615 S N 0.673 116.421 115.700 0.080 0.000 2.359 615 S HA -0.221 4.249 4.470 0.001 0.000 0.222 615 S C 2.159 176.785 174.600 0.043 0.000 1.038 615 S CA 1.560 59.789 58.200 0.050 0.000 1.051 615 S CB -0.464 62.753 63.200 0.028 0.000 0.944 615 S HN 0.410 nan 8.310 nan 0.000 0.433 616 A N 0.873 123.725 122.820 0.054 0.000 1.908 616 A HA -0.095 4.225 4.320 0.001 0.000 0.218 616 A C 2.338 179.991 177.584 0.115 0.000 1.181 616 A CA 1.788 53.887 52.037 0.103 0.000 0.627 616 A CB -0.940 18.119 19.000 0.099 0.000 0.818 616 A HN 0.366 nan 8.150 nan 0.000 0.445 617 V N -0.060 119.866 119.914 0.020 0.000 2.515 617 V HA -0.231 3.890 4.120 0.001 0.000 0.250 617 V C 2.342 178.376 176.094 -0.100 0.000 1.058 617 V CA 2.155 64.421 62.300 -0.057 0.000 1.064 617 V CB -0.768 31.010 31.823 -0.075 0.000 0.675 617 V HN 0.649 nan 8.190 nan 0.000 0.461 618 E N 0.147 120.331 120.200 -0.026 0.000 2.047 618 E HA -0.215 4.135 4.350 0.001 0.000 0.191 618 E C 2.163 178.765 176.600 0.003 0.000 0.987 618 E CA 1.096 57.473 56.400 -0.038 0.000 0.799 618 E CB -0.131 29.596 29.700 0.045 0.000 0.752 618 E HN 0.479 nan 8.360 nan 0.000 0.449 619 K N 0.463 120.903 120.400 0.066 0.000 2.362 619 K HA -0.016 4.305 4.320 0.001 0.000 0.200 619 K C 1.663 178.479 176.600 0.360 0.000 1.046 619 K CA 0.885 57.245 56.287 0.122 0.000 0.952 619 K CB 0.135 32.594 32.500 -0.067 0.000 0.753 619 K HN 0.071 nan 8.250 nan 0.000 0.466 620 A N 0.098 123.085 122.820 0.277 0.000 2.081 620 A HA 0.073 4.394 4.320 0.001 0.000 0.214 620 A C 1.841 179.463 177.584 0.064 0.000 1.158 620 A CA 0.637 52.747 52.037 0.121 0.000 0.724 620 A CB -0.184 18.797 19.000 -0.031 0.000 0.826 620 A HN 0.145 nan 8.150 nan 0.000 0.463 621 L N -0.862 120.317 121.223 -0.073 0.000 2.162 621 L HA -0.008 4.332 4.340 0.001 0.000 0.205 621 L C 2.470 179.415 176.870 0.126 0.000 1.086 621 L CA 1.230 55.936 54.840 -0.224 0.000 0.778 621 L CB -0.306 41.325 42.059 -0.713 0.000 0.928 621 L HN 0.337 nan 8.230 nan 0.000 0.446 622 K N 0.461 120.923 120.400 0.104 0.000 2.032 622 K HA -0.177 4.144 4.320 0.001 0.000 0.209 622 K C 2.075 178.748 176.600 0.122 0.000 1.048 622 K CA 1.449 57.821 56.287 0.141 0.000 0.927 622 K CB -0.090 32.469 32.500 0.097 0.000 0.712 622 K HN 0.039 nan 8.250 nan 0.000 0.441 623 V N 0.315 120.271 119.914 0.070 0.000 2.363 623 V HA -0.284 3.837 4.120 0.001 0.000 0.254 623 V C 1.693 177.658 176.094 -0.214 0.000 1.074 623 V CA 2.266 64.511 62.300 -0.091 0.000 1.069 623 V CB -0.505 31.207 31.823 -0.186 0.000 0.659 623 V HN 0.479 nan 8.190 nan 0.000 0.455 624 W N -0.612 120.772 121.300 0.140 0.000 2.640 624 W HA 0.076 4.737 4.660 0.001 0.000 0.268 624 W C 2.378 178.984 176.519 0.144 0.000 1.263 624 W CA 0.324 57.757 57.345 0.146 0.000 1.344 624 W CB -0.160 29.398 29.460 0.164 0.000 1.093 624 W HN 0.180 nan 8.180 nan 0.000 0.603 625 E N 1.111 121.523 120.200 0.354 0.000 2.031 625 E HA -0.225 4.126 4.350 0.001 0.000 0.193 625 E C 1.669 178.341 176.600 0.121 0.000 0.994 625 E CA 1.535 58.050 56.400 0.192 0.000 0.800 625 E CB -0.308 29.498 29.700 0.176 0.000 0.752 625 E HN 0.396 nan 8.360 nan 0.000 0.447 626 E N 0.184 120.447 120.200 0.104 0.000 2.394 626 E HA -0.169 4.181 4.350 0.001 0.000 0.202 626 E C 1.467 178.104 176.600 0.061 0.000 1.029 626 E CA 1.212 57.651 56.400 0.064 0.000 0.855 626 E CB 0.013 29.736 29.700 0.039 0.000 0.770 626 E HN 0.240 nan 8.360 nan 0.000 0.527 627 V N -2.523 117.448 119.914 0.094 0.000 3.111 627 V HA 0.264 4.384 4.120 0.001 0.000 0.343 627 V C -0.084 176.090 176.094 0.132 0.000 1.417 627 V CA 0.149 62.507 62.300 0.097 0.000 1.142 627 V CB 0.365 32.237 31.823 0.082 0.000 1.114 627 V HN 0.139 nan 8.190 nan 0.000 0.520 628 T N -3.450 111.180 114.554 0.127 0.000 2.711 628 T HA 0.586 4.936 4.350 0.001 0.000 0.302 628 T C -3.033 171.704 174.700 0.063 0.000 1.373 628 T CA -0.561 61.619 62.100 0.133 0.000 1.000 628 T CB 1.514 70.504 68.868 0.204 0.000 1.483 628 T HN -0.038 nan 8.240 nan 0.000 0.499 629 P HA 0.336 nan 4.420 nan 0.000 0.256 629 P C -0.101 177.143 177.300 -0.094 0.000 1.384 629 P CA -0.277 62.822 63.100 -0.002 0.000 0.879 629 P CB -0.229 31.488 31.700 0.028 0.000 1.403 630 L N 0.510 121.622 121.223 -0.185 0.000 2.371 630 L HA 0.360 4.700 4.340 0.001 0.000 0.272 630 L C 0.971 177.532 176.870 -0.515 0.000 1.124 630 L CA 0.012 54.597 54.840 -0.425 0.000 0.816 630 L CB 0.779 42.463 42.059 -0.625 0.000 1.129 630 L HN -0.003 nan 8.230 nan 0.000 0.448 631 T N -1.211 112.957 114.554 -0.642 0.000 2.916 631 T HA 0.748 5.098 4.350 0.001 0.000 0.292 631 T C -0.713 173.422 174.700 -0.942 0.000 1.055 631 T CA -0.726 61.068 62.100 -0.510 0.000 1.009 631 T CB 1.779 70.654 68.868 0.012 0.000 1.118 631 T HN 0.210 nan 8.240 nan 0.000 0.497 632 F N -0.345 119.480 119.950 -0.209 0.000 2.613 632 F HA 0.756 5.284 4.527 0.001 0.000 0.314 632 F C 0.216 175.946 175.800 -0.117 0.000 1.075 632 F CA -0.889 56.940 58.000 -0.285 0.000 0.945 632 F CB 2.846 41.725 39.000 -0.202 0.000 1.310 632 F HN 0.662 nan 8.300 nan 0.000 0.467 633 S N 0.625 116.429 115.700 0.173 0.000 2.533 633 S HA 0.463 4.934 4.470 0.001 0.000 0.271 633 S C -1.164 173.472 174.600 0.059 0.000 1.143 633 S CA -0.798 57.530 58.200 0.215 0.000 0.891 633 S CB 2.394 65.738 63.200 0.241 0.000 1.105 633 S HN 0.612 nan 8.310 nan 0.000 0.468 634 R N 2.094 122.525 120.500 -0.115 0.000 2.410 634 R HA 0.603 4.944 4.340 0.001 0.000 0.288 634 R C -1.193 174.916 176.300 -0.318 0.000 1.051 634 R CA -0.254 55.495 56.100 -0.585 0.000 1.021 634 R CB 0.402 30.311 30.300 -0.653 0.000 1.032 634 R HN 0.563 nan 8.270 nan 0.000 0.481 635 L N 4.308 125.265 121.223 -0.442 0.000 2.362 635 L HA 0.343 4.684 4.340 0.001 0.000 0.271 635 L C -0.659 176.047 176.870 -0.272 0.000 1.002 635 L CA -0.678 54.055 54.840 -0.179 0.000 0.818 635 L CB 1.849 43.837 42.059 -0.117 0.000 1.298 635 L HN 0.814 nan 8.230 nan 0.000 0.420 636 Y N 0.240 120.503 120.300 -0.062 0.000 2.531 636 Y HA 0.195 4.745 4.550 0.001 0.000 0.249 636 Y C 0.362 176.256 175.900 -0.009 0.000 1.168 636 Y CA -0.510 57.572 58.100 -0.030 0.000 1.226 636 Y CB 0.583 39.035 38.460 -0.013 0.000 1.177 636 Y HN 0.558 nan 8.280 nan 0.000 0.527 637 E N -2.324 117.939 120.200 0.105 0.000 2.422 637 E HA 0.556 4.906 4.350 0.001 0.000 0.280 637 E C -0.015 176.608 176.600 0.037 0.000 1.091 637 E CA -0.857 55.583 56.400 0.068 0.000 0.849 637 E CB 1.134 30.877 29.700 0.073 0.000 1.353 637 E HN 0.078 nan 8.360 nan 0.000 0.449 638 G N 0.587 109.405 108.800 0.031 0.000 2.750 638 G HA2 -0.182 3.778 3.960 0.001 0.000 0.228 638 G HA3 -0.182 3.778 3.960 0.001 0.000 0.228 638 G C -0.807 174.101 174.900 0.013 0.000 1.367 638 G CA 0.178 45.291 45.100 0.022 0.000 0.871 638 G HN 0.736 nan 8.290 nan 0.000 0.560 639 E N 0.147 120.355 120.200 0.013 0.000 2.115 639 E HA 0.660 5.010 4.350 0.001 0.000 0.282 639 E C 0.501 177.105 176.600 0.006 0.000 0.987 639 E CA 0.475 56.882 56.400 0.012 0.000 0.797 639 E CB 0.736 30.446 29.700 0.017 0.000 1.086 639 E HN 1.217 nan 8.360 nan 0.000 0.397 640 A N 3.984 126.800 122.820 -0.006 0.000 2.294 640 A HA 0.318 4.638 4.320 0.001 0.000 0.330 640 A C 0.666 178.245 177.584 -0.008 0.000 1.133 640 A CA -0.554 51.471 52.037 -0.019 0.000 0.836 640 A CB 0.667 19.635 19.000 -0.053 0.000 1.190 640 A HN 0.759 nan 8.150 nan 0.000 0.492 641 D N 0.323 120.702 120.400 -0.035 0.000 2.154 641 D HA -0.154 4.487 4.640 0.001 0.000 0.190 641 D C 0.312 176.591 176.300 -0.035 0.000 1.003 641 D CA 1.930 55.890 54.000 -0.068 0.000 0.849 641 D CB -0.080 40.537 40.800 -0.306 0.000 0.942 641 D HN 0.540 nan 8.370 nan 0.000 0.446 642 I N 1.612 122.146 120.570 -0.061 0.000 2.337 642 I HA 0.092 4.263 4.170 0.001 0.000 0.285 642 I C -0.102 176.019 176.117 0.007 0.000 1.041 642 I CA -0.401 60.881 61.300 -0.029 0.000 1.199 642 I CB 1.165 39.113 38.000 -0.087 0.000 1.370 642 I HN -0.231 nan 8.210 nan 0.000 0.470 643 M N 7.294 126.903 119.600 0.016 0.000 2.084 643 M HA 0.440 4.921 4.480 0.001 0.000 0.351 643 M C -0.358 175.964 176.300 0.036 0.000 1.240 643 M CA -0.178 55.138 55.300 0.028 0.000 1.083 643 M CB 0.854 33.484 32.600 0.050 0.000 1.593 643 M HN 0.393 nan 8.290 nan 0.000 0.463 644 I N 3.113 123.701 120.570 0.029 0.000 2.339 644 I HA 0.425 4.595 4.170 0.001 0.000 0.290 644 I C 0.195 176.316 176.117 0.007 0.000 0.994 644 I CA -0.256 61.061 61.300 0.029 0.000 1.191 644 I CB 1.488 39.492 38.000 0.006 0.000 1.343 644 I HN 0.752 nan 8.210 nan 0.000 0.458 645 S N 5.099 120.832 115.700 0.056 0.000 2.625 645 S HA 0.679 5.150 4.470 0.001 0.000 0.271 645 S C -1.127 173.436 174.600 -0.061 0.000 1.161 645 S CA -0.827 57.396 58.200 0.037 0.000 0.820 645 S CB 1.630 64.908 63.200 0.130 0.000 1.137 645 S HN 0.250 nan 8.310 nan 0.000 0.470 646 F N 0.930 120.920 119.950 0.067 0.000 2.436 646 F HA 0.828 5.355 4.527 0.001 0.000 0.340 646 F C 0.664 176.498 175.800 0.057 0.000 1.113 646 F CA -0.155 57.891 58.000 0.078 0.000 1.022 646 F CB 1.918 40.915 39.000 -0.005 0.000 1.128 646 F HN 1.022 nan 8.300 nan 0.000 0.466 647 A N 2.338 125.292 122.820 0.224 0.000 2.469 647 A HA 0.927 5.247 4.320 0.001 0.000 0.299 647 A C -1.542 176.206 177.584 0.273 0.000 1.098 647 A CA -0.763 51.323 52.037 0.082 0.000 0.737 647 A CB 1.622 20.262 19.000 -0.600 0.000 1.312 647 A HN 0.500 nan 8.150 nan 0.000 0.414 648 V N 2.695 122.759 119.914 0.251 0.000 2.735 648 V HA 0.517 4.637 4.120 0.001 0.000 0.310 648 V C 0.684 176.987 176.094 0.348 0.000 1.061 648 V CA -0.927 61.543 62.300 0.283 0.000 0.913 648 V CB 1.549 33.483 31.823 0.185 0.000 1.005 648 V HN 1.068 nan 8.190 nan 0.000 0.428 649 R N 1.589 122.304 120.500 0.359 0.000 3.488 649 R HA -0.261 4.080 4.340 0.001 0.000 0.590 649 R C 0.610 177.114 176.300 0.341 0.000 0.241 649 R CA 1.709 57.996 56.100 0.312 0.000 1.822 649 R CB -0.986 29.427 30.300 0.189 0.000 0.845 649 R HN 0.970 nan 8.270 nan 0.000 0.628 650 E N 3.037 123.349 120.200 0.186 0.000 2.316 650 E HA 0.060 4.410 4.350 0.001 0.000 0.275 650 E C 0.515 177.183 176.600 0.113 0.000 1.029 650 E CA 0.353 56.787 56.400 0.056 0.000 0.871 650 E CB 0.297 30.006 29.700 0.014 0.000 1.022 650 E HN 0.562 nan 8.360 nan 0.000 0.418 651 H N 2.747 121.812 119.070 -0.008 0.000 3.394 651 H HA 0.299 4.856 4.556 0.001 0.000 0.256 651 H C 0.622 175.928 175.328 -0.037 0.000 1.180 651 H CA 0.020 56.054 56.048 -0.025 0.000 1.064 651 H CB 0.341 30.066 29.762 -0.062 0.000 1.854 651 H HN 0.670 nan 8.280 nan 0.000 0.731 652 G N 1.750 110.432 108.800 -0.197 0.000 2.141 652 G HA2 -0.198 3.763 3.960 0.001 0.000 0.164 652 G HA3 -0.198 3.763 3.960 0.001 0.000 0.164 652 G C -0.736 174.129 174.900 -0.057 0.000 1.009 652 G CA 0.056 45.106 45.100 -0.083 0.000 0.677 652 G HN 0.747 nan 8.290 nan 0.000 0.508 653 D N -1.424 118.904 120.400 -0.120 0.000 2.610 653 D HA 0.631 5.272 4.640 0.001 0.000 0.271 653 D C 0.791 177.186 176.300 0.159 0.000 1.174 653 D CA -1.403 52.634 54.000 0.062 0.000 0.949 653 D CB -0.087 40.792 40.800 0.132 0.000 1.430 653 D HN -0.174 nan 8.370 nan 0.000 0.467 654 F N -0.707 119.180 119.950 -0.106 0.000 2.250 654 F HA -0.007 4.520 4.527 0.001 0.000 0.301 654 F C 0.396 175.824 175.800 -0.620 0.000 1.077 654 F CA 0.430 58.192 58.000 -0.397 0.000 1.348 654 F CB -0.912 37.739 39.000 -0.582 0.000 1.040 654 F HN 0.244 nan 8.300 nan 0.000 0.509 655 Y N 1.121 121.456 120.300 0.058 0.000 2.388 655 Y HA 0.387 4.937 4.550 0.001 0.000 0.328 655 Y C -2.336 173.545 175.900 -0.031 0.000 0.963 655 Y CA -3.883 54.219 58.100 0.003 0.000 1.240 655 Y CB 0.465 38.895 38.460 -0.051 0.000 1.118 655 Y HN -0.220 nan 8.280 nan 0.000 0.484 656 P HA 0.174 nan 4.420 nan 0.000 0.287 656 P C -0.477 176.965 177.300 0.238 0.000 1.281 656 P CA -0.184 62.947 63.100 0.051 0.000 0.781 656 P CB 0.768 32.480 31.700 0.022 0.000 0.903 657 F N 2.285 122.448 119.950 0.355 0.000 2.563 657 F HA -0.031 4.496 4.527 0.001 0.000 0.363 657 F C 1.567 177.456 175.800 0.148 0.000 1.123 657 F CA -0.326 57.809 58.000 0.224 0.000 1.307 657 F CB 0.493 39.592 39.000 0.165 0.000 1.115 657 F HN 0.353 nan 8.300 nan 0.000 0.592 658 D N 1.987 122.595 120.400 0.347 0.000 3.060 658 D HA 0.299 4.939 4.640 0.001 0.000 0.245 658 D C 0.811 177.179 176.300 0.112 0.000 1.274 658 D CA -0.024 54.088 54.000 0.186 0.000 0.864 658 D CB -0.319 40.569 40.800 0.146 0.000 1.073 658 D HN 0.735 nan 8.370 nan 0.000 0.473 659 G N 1.271 110.142 108.800 0.119 0.000 2.581 659 G HA2 -0.279 3.681 3.960 0.001 0.000 0.289 659 G HA3 -0.279 3.681 3.960 0.001 0.000 0.289 659 G C -2.244 172.654 174.900 -0.005 0.000 1.303 659 G CA -0.748 44.386 45.100 0.057 0.000 0.931 659 G HN 0.402 nan 8.290 nan 0.000 0.555 660 P HA 0.379 nan 4.420 nan 0.000 0.260 660 P C 0.827 178.090 177.300 -0.061 0.000 1.172 660 P CA 2.242 65.307 63.100 -0.057 0.000 0.760 660 P CB 0.177 31.853 31.700 -0.039 0.000 0.773 661 G N 3.016 111.755 108.800 -0.103 0.000 2.760 661 G HA2 -0.219 3.741 3.960 0.001 0.000 0.246 661 G HA3 -0.219 3.741 3.960 0.001 0.000 0.246 661 G C -0.043 174.814 174.900 -0.072 0.000 1.359 661 G CA -0.239 44.808 45.100 -0.089 0.000 0.861 661 G HN 0.631 nan 8.290 nan 0.000 0.541 662 N N -2.379 116.292 118.700 -0.048 0.000 1.175 662 N HA -0.261 4.480 4.740 0.001 0.000 0.114 662 N C 0.924 176.415 175.510 -0.033 0.000 0.804 662 N CA 1.429 54.467 53.050 -0.019 0.000 0.858 662 N CB -1.235 37.263 38.487 0.017 0.000 1.032 662 N HN 1.626 nan 8.380 nan 0.000 0.617 663 V N 2.427 122.353 119.914 0.021 0.000 2.583 663 V HA -0.120 4.001 4.120 0.001 0.000 0.302 663 V C 1.704 177.740 176.094 -0.097 0.000 1.033 663 V CA 0.960 63.282 62.300 0.036 0.000 1.194 663 V CB -0.382 31.555 31.823 0.189 0.000 0.879 663 V HN 0.353 nan 8.190 nan 0.000 0.482 664 L N 3.981 125.123 121.223 -0.135 0.000 2.467 664 L HA 0.612 4.953 4.340 0.001 0.000 0.213 664 L C 0.814 177.566 176.870 -0.196 0.000 1.053 664 L CA 0.849 55.568 54.840 -0.201 0.000 0.847 664 L CB -0.026 41.926 42.059 -0.177 0.000 1.075 664 L HN 0.739 nan 8.230 nan 0.000 0.479 665 A N -0.441 122.297 122.820 -0.137 0.000 2.608 665 A HA 0.648 4.969 4.320 0.001 0.000 0.292 665 A C -1.566 175.981 177.584 -0.063 0.000 1.066 665 A CA -0.502 51.414 52.037 -0.202 0.000 0.676 665 A CB 1.008 19.804 19.000 -0.340 0.000 1.277 665 A HN 0.345 nan 8.150 nan 0.000 0.413 666 H N -0.741 118.314 119.070 -0.024 0.000 3.038 666 H HA 0.849 5.406 4.556 0.001 0.000 0.362 666 H C -0.673 174.429 175.328 -0.377 0.000 1.167 666 H CA -0.503 55.439 56.048 -0.176 0.000 1.197 666 H CB 1.675 31.322 29.762 -0.192 0.000 1.840 666 H HN 1.306 nan 8.280 nan 0.000 0.540 667 A N 2.088 124.754 122.820 -0.256 0.000 2.485 667 A HA 0.662 4.982 4.320 0.001 0.000 0.292 667 A C -1.975 175.296 177.584 -0.521 0.000 1.147 667 A CA -0.823 51.031 52.037 -0.306 0.000 0.750 667 A CB 1.585 20.518 19.000 -0.112 0.000 1.331 667 A HN 0.568 nan 8.150 nan 0.000 0.419 668 Y N -0.134 120.024 120.300 -0.236 0.000 2.468 668 Y HA 0.597 5.147 4.550 0.001 0.000 0.342 668 Y C 0.893 176.584 175.900 -0.348 0.000 1.021 668 Y CA -0.064 57.858 58.100 -0.295 0.000 1.079 668 Y CB 1.784 40.085 38.460 -0.265 0.000 1.226 668 Y HN 0.928 nan 8.280 nan 0.000 0.460 669 A N 3.692 126.246 122.820 -0.444 0.000 2.429 669 A HA 0.328 4.649 4.320 0.001 0.000 0.242 669 A C -2.444 174.901 177.584 -0.398 0.000 1.088 669 A CA -1.194 50.427 52.037 -0.694 0.000 0.784 669 A CB -0.557 17.789 19.000 -1.090 0.000 1.038 669 A HN 0.513 nan 8.150 nan 0.000 0.501 670 P HA 0.327 nan 4.420 nan 0.000 0.267 670 P C 0.475 177.220 177.300 -0.925 0.000 1.195 670 P CA 1.822 64.303 63.100 -1.031 0.000 0.773 670 P CB 0.312 31.258 31.700 -1.257 0.000 0.837 671 G N 0.945 108.994 108.800 -1.251 0.000 2.357 671 G HA2 0.112 4.072 3.960 0.001 0.000 0.643 671 G HA3 0.112 4.072 3.960 0.001 0.000 0.643 671 G C -3.304 171.426 174.900 -0.283 0.000 1.358 671 G CA -0.897 43.850 45.100 -0.588 0.000 0.986 671 G HN 0.419 nan 8.290 nan 0.000 0.620 672 P HA 0.524 nan 4.420 nan 0.000 0.276 672 P C 1.275 178.543 177.300 -0.053 0.000 1.252 672 P CA 1.519 64.604 63.100 -0.024 0.000 0.802 672 P CB 1.067 32.750 31.700 -0.028 0.000 1.035 673 G N 1.468 110.255 108.800 -0.021 0.000 2.596 673 G HA2 -0.376 3.584 3.960 0.001 0.000 0.304 673 G HA3 -0.376 3.584 3.960 0.001 0.000 0.304 673 G C 0.864 175.702 174.900 -0.103 0.000 1.189 673 G CA 0.446 45.510 45.100 -0.060 0.000 0.986 673 G HN 0.516 nan 8.290 nan 0.000 0.548 674 I N 2.947 123.387 120.570 -0.217 0.000 2.454 674 I HA 0.052 4.223 4.170 0.001 0.000 0.254 674 I C 1.240 177.101 176.117 -0.427 0.000 1.156 674 I CA 0.628 61.692 61.300 -0.393 0.000 1.433 674 I CB -0.994 36.616 38.000 -0.651 0.000 1.082 674 I HN 0.472 nan 8.210 nan 0.000 0.432 675 N N 0.825 119.358 118.700 -0.278 0.000 2.458 675 N HA 0.374 5.115 4.740 0.001 0.000 0.258 675 N C 1.015 176.558 175.510 0.055 0.000 1.219 675 N CA 1.210 54.173 53.050 -0.144 0.000 0.902 675 N CB 0.256 38.621 38.487 -0.203 0.000 1.076 675 N HN 0.363 nan 8.380 nan 0.000 0.455 676 G N 0.477 109.358 108.800 0.135 0.000 2.179 676 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 676 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 676 G C -0.399 174.576 174.900 0.126 0.000 0.977 676 G CA -0.013 45.266 45.100 0.297 0.000 0.641 676 G HN 0.590 nan 8.290 nan 0.000 0.533 677 D N 0.498 120.943 120.400 0.075 0.000 2.312 677 D HA 0.740 5.380 4.640 0.001 0.000 0.248 677 D C 0.428 176.653 176.300 -0.125 0.000 1.086 677 D CA 0.916 54.904 54.000 -0.019 0.000 0.948 677 D CB 1.482 42.253 40.800 -0.049 0.000 1.162 677 D HN 0.877 nan 8.370 nan 0.000 0.446 678 A N 1.149 123.815 122.820 -0.257 0.000 2.422 678 A HA 0.621 4.942 4.320 0.001 0.000 0.302 678 A C -1.381 175.939 177.584 -0.441 0.000 1.041 678 A CA -0.625 51.183 52.037 -0.382 0.000 0.708 678 A CB 0.786 19.610 19.000 -0.293 0.000 1.257 678 A HN 0.706 nan 8.150 nan 0.000 0.414 679 H N 0.380 119.271 119.070 -0.299 0.000 2.600 679 H HA 0.632 5.189 4.556 0.001 0.000 0.357 679 H C -1.574 173.447 175.328 -0.512 0.000 1.106 679 H CA -0.477 55.427 56.048 -0.239 0.000 1.193 679 H CB 1.907 31.679 29.762 0.016 0.000 1.594 679 H HN 0.547 nan 8.280 nan 0.000 0.526 680 F N 0.581 120.436 119.950 -0.159 0.000 2.495 680 F HA 0.148 4.675 4.527 0.001 0.000 0.327 680 F C 0.288 176.005 175.800 -0.138 0.000 1.103 680 F CA -1.109 56.699 58.000 -0.320 0.000 0.949 680 F CB 1.238 39.661 39.000 -0.960 0.000 1.142 680 F HN 0.495 nan 8.300 nan 0.000 0.457 681 D N 2.348 122.625 120.400 -0.205 0.000 2.342 681 D HA -0.024 4.616 4.640 0.001 0.000 0.260 681 D C 0.718 177.200 176.300 0.303 0.000 1.278 681 D CA 0.390 54.148 54.000 -0.404 0.000 0.910 681 D CB 0.436 40.738 40.800 -0.829 0.000 1.079 681 D HN 0.482 nan 8.370 nan 0.000 0.496 682 D N 2.359 122.967 120.400 0.347 0.000 2.392 682 D HA -0.108 4.533 4.640 0.001 0.000 0.228 682 D C 0.457 176.859 176.300 0.171 0.000 1.003 682 D CA 0.315 54.550 54.000 0.392 0.000 0.917 682 D CB 0.356 41.334 40.800 0.297 0.000 0.890 682 D HN 0.441 nan 8.370 nan 0.000 0.532 683 D N 0.469 120.913 120.400 0.073 0.000 2.363 683 D HA -0.033 4.607 4.640 0.001 0.000 0.226 683 D C 0.364 176.604 176.300 -0.100 0.000 1.020 683 D CA 0.552 54.551 54.000 -0.002 0.000 0.892 683 D CB 0.356 41.157 40.800 0.002 0.000 0.900 683 D HN 0.336 nan 8.370 nan 0.000 0.531 684 E N 0.382 120.467 120.200 -0.190 0.000 2.227 684 E HA 0.225 4.576 4.350 0.001 0.000 0.268 684 E C 0.096 176.378 176.600 -0.531 0.000 0.990 684 E CA -0.524 55.597 56.400 -0.465 0.000 0.856 684 E CB 1.422 30.604 29.700 -0.863 0.000 1.159 684 E HN -0.022 nan 8.360 nan 0.000 0.401 685 Q N 1.592 121.099 119.800 -0.488 0.000 2.377 685 Q HA 0.139 4.479 4.340 0.001 0.000 0.249 685 Q C -1.123 174.643 176.000 -0.390 0.000 1.005 685 Q CA -0.324 55.292 55.803 -0.312 0.000 0.912 685 Q CB 0.407 29.045 28.738 -0.167 0.000 1.223 685 Q HN 0.367 nan 8.270 nan 0.000 0.459 686 W N 2.687 123.971 121.300 -0.026 0.000 2.316 686 W HA 0.230 4.890 4.660 0.000 0.000 0.311 686 W C 0.635 177.146 176.519 -0.014 0.000 1.217 686 W CA -0.306 57.031 57.345 -0.014 0.000 1.199 686 W CB 1.117 30.589 29.460 0.019 0.000 1.202 686 W HN 0.418 nan 8.180 nan 0.000 0.528 687 T N -1.009 113.674 114.554 0.214 0.000 2.916 687 T HA 0.319 4.670 4.350 0.001 0.000 0.292 687 T C 0.506 175.289 174.700 0.138 0.000 1.055 687 T CA -1.130 61.048 62.100 0.130 0.000 1.009 687 T CB 2.183 71.097 68.868 0.076 0.000 1.118 687 T HN 0.535 nan 8.240 nan 0.000 0.497 688 K N 0.157 120.613 120.400 0.093 0.000 2.366 688 K HA -0.001 4.320 4.320 0.001 0.000 0.198 688 K C 0.196 176.838 176.600 0.070 0.000 1.044 688 K CA 0.877 57.209 56.287 0.075 0.000 0.973 688 K CB 0.001 32.527 32.500 0.044 0.000 0.767 688 K HN 0.794 nan 8.250 nan 0.000 0.475 689 D N -1.537 118.906 120.400 0.072 0.000 2.658 689 D HA -0.018 4.622 4.640 0.001 0.000 0.243 689 D C 0.617 176.973 176.300 0.093 0.000 1.159 689 D CA -0.173 53.867 54.000 0.067 0.000 1.084 689 D CB 0.136 40.962 40.800 0.044 0.000 1.227 689 D HN -0.040 nan 8.370 nan 0.000 0.636 690 T N -4.384 110.219 114.554 0.082 0.000 3.105 690 T HA 0.130 4.481 4.350 0.001 0.000 0.253 690 T C 1.155 175.901 174.700 0.076 0.000 1.047 690 T CA -0.093 62.068 62.100 0.101 0.000 0.944 690 T CB -0.707 68.216 68.868 0.091 0.000 1.016 690 T HN 0.287 nan 8.240 nan 0.000 0.544 691 T N 1.466 116.051 114.554 0.051 0.000 3.139 691 T HA 0.324 4.674 4.350 0.001 0.000 0.267 691 T C 1.122 175.829 174.700 0.011 0.000 1.164 691 T CA 0.998 63.114 62.100 0.028 0.000 1.075 691 T CB -0.323 68.556 68.868 0.018 0.000 0.904 691 T HN 0.779 nan 8.240 nan 0.000 0.540 692 G N -0.082 108.727 108.800 0.015 0.000 2.791 692 G HA2 0.373 4.333 3.960 0.001 0.000 0.158 692 G HA3 0.373 4.333 3.960 0.001 0.000 0.158 692 G C -1.183 173.687 174.900 -0.049 0.000 1.193 692 G CA -0.507 44.566 45.100 -0.046 0.000 1.032 692 G HN 0.085 nan 8.290 nan 0.000 0.557 693 T N 2.318 116.743 114.554 -0.215 0.000 2.738 693 T HA 0.333 4.683 4.350 0.001 0.000 0.298 693 T C 0.188 174.871 174.700 -0.028 0.000 0.962 693 T CA -0.409 61.494 62.100 -0.328 0.000 0.972 693 T CB 0.568 68.916 68.868 -0.867 0.000 0.928 693 T HN 0.436 nan 8.240 nan 0.000 0.474 694 N N 3.174 121.984 118.700 0.184 0.000 2.447 694 N HA -0.018 4.723 4.740 0.001 0.000 0.263 694 N C 0.974 176.710 175.510 0.378 0.000 1.226 694 N CA -0.273 52.948 53.050 0.286 0.000 0.906 694 N CB 0.706 39.383 38.487 0.317 0.000 1.060 694 N HN 0.441 nan 8.380 nan 0.000 0.468 695 L N 6.230 127.680 121.223 0.379 0.000 2.093 695 L HA -0.050 4.291 4.340 0.001 0.000 0.208 695 L C 1.841 178.772 176.870 0.101 0.000 1.085 695 L CA 1.520 56.499 54.840 0.232 0.000 0.755 695 L CB -0.745 41.344 42.059 0.050 0.000 0.904 695 L HN 0.676 nan 8.230 nan 0.000 0.435 696 F N -0.676 119.287 119.950 0.022 0.000 2.146 696 F HA -0.172 4.356 4.527 0.001 0.000 0.298 696 F C 1.955 177.742 175.800 -0.022 0.000 1.096 696 F CA 1.578 59.559 58.000 -0.033 0.000 1.275 696 F CB -0.283 38.673 39.000 -0.073 0.000 1.008 696 F HN 0.014 nan 8.300 nan 0.000 0.480 697 L N -0.308 120.791 121.223 -0.207 0.000 1.976 697 L HA -0.232 4.108 4.340 0.001 0.000 0.209 697 L C 2.454 179.279 176.870 -0.075 0.000 1.071 697 L CA 1.503 56.187 54.840 -0.259 0.000 0.746 697 L CB -1.023 41.119 42.059 0.139 0.000 0.890 697 L HN 0.046 nan 8.230 nan 0.000 0.432 698 V N 0.004 119.989 119.914 0.117 0.000 2.343 698 V HA -0.273 3.847 4.120 0.001 0.000 0.247 698 V C 2.748 178.936 176.094 0.156 0.000 1.051 698 V CA 1.683 64.070 62.300 0.145 0.000 1.036 698 V CB -0.891 31.086 31.823 0.257 0.000 0.654 698 V HN 0.486 nan 8.190 nan 0.000 0.451 699 A N 0.234 123.140 122.820 0.144 0.000 1.883 699 A HA -0.211 4.109 4.320 0.001 0.000 0.217 699 A C 2.455 180.075 177.584 0.059 0.000 1.186 699 A CA 2.432 54.573 52.037 0.174 0.000 0.624 699 A CB -0.938 18.059 19.000 -0.005 0.000 0.822 699 A HN 0.591 nan 8.150 nan 0.000 0.444 700 A N -1.038 121.706 122.820 -0.126 0.000 1.908 700 A HA -0.222 4.098 4.320 0.001 0.000 0.218 700 A C 2.030 179.811 177.584 0.329 0.000 1.181 700 A CA 2.109 54.144 52.037 -0.004 0.000 0.627 700 A CB -0.980 17.746 19.000 -0.458 0.000 0.818 700 A HN 0.870 nan 8.150 nan 0.000 0.445 701 H N -0.880 118.255 119.070 0.108 0.000 2.389 701 H HA -0.095 4.462 4.556 0.001 0.000 0.299 701 H C 1.988 177.347 175.328 0.052 0.000 1.081 701 H CA 1.501 57.627 56.048 0.129 0.000 1.345 701 H CB 0.127 29.947 29.762 0.096 0.000 1.393 701 H HN 0.381 nan 8.280 nan 0.000 0.520 702 E N 0.887 121.261 120.200 0.290 0.000 2.017 702 E HA -0.144 4.206 4.350 0.001 0.000 0.193 702 E C 2.335 178.953 176.600 0.029 0.000 0.997 702 E CA 1.104 57.608 56.400 0.174 0.000 0.804 702 E CB -0.392 29.279 29.700 -0.049 0.000 0.757 702 E HN 0.584 nan 8.360 nan 0.000 0.448 703 I N 1.140 121.703 120.570 -0.013 0.000 3.010 703 I HA -0.152 4.018 4.170 0.001 0.000 0.271 703 I C 2.080 177.939 176.117 -0.431 0.000 1.293 703 I CA 0.768 61.969 61.300 -0.165 0.000 1.452 703 I CB -0.222 37.674 38.000 -0.173 0.000 1.082 703 I HN 0.092 nan 8.210 nan 0.000 0.484 704 G N -0.361 108.202 108.800 -0.394 0.000 2.394 704 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 704 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 704 G C 1.543 176.208 174.900 -0.392 0.000 1.165 704 G CA 0.365 45.026 45.100 -0.731 0.000 0.784 704 G HN 0.338 nan 8.290 nan 0.000 0.535 705 H N 1.241 120.243 119.070 -0.114 0.000 2.321 705 H HA -0.020 4.536 4.556 0.001 0.000 0.300 705 H C 3.004 178.221 175.328 -0.186 0.000 1.087 705 H CA 1.493 57.529 56.048 -0.020 0.000 1.319 705 H CB -0.477 29.298 29.762 0.021 0.000 1.379 705 H HN 0.278 nan 8.280 nan 0.000 0.501 706 S N 0.646 116.333 115.700 -0.020 0.000 2.440 706 S HA -0.071 4.399 4.470 0.001 0.000 0.238 706 S C 2.258 176.939 174.600 0.136 0.000 1.010 706 S CA 0.603 58.814 58.200 0.019 0.000 0.972 706 S CB -0.118 63.078 63.200 -0.006 0.000 0.774 706 S HN 0.299 nan 8.310 nan 0.000 0.501 707 L N -0.201 121.017 121.223 -0.008 0.000 2.446 707 L HA 0.207 4.548 4.340 0.001 0.000 0.219 707 L C 1.963 178.946 176.870 0.189 0.000 1.116 707 L CA 0.754 55.659 54.840 0.108 0.000 0.844 707 L CB -0.189 41.763 42.059 -0.179 0.000 0.970 707 L HN 0.564 nan 8.230 nan 0.000 0.457 708 G N -0.226 108.604 108.800 0.050 0.000 2.545 708 G HA2 -0.179 3.781 3.960 0.001 0.000 0.195 708 G HA3 -0.179 3.781 3.960 0.001 0.000 0.195 708 G C 0.169 175.374 174.900 0.508 0.000 1.009 708 G CA -0.608 44.586 45.100 0.156 0.000 0.703 708 G HN 0.082 nan 8.290 nan 0.000 0.479 709 L N 1.829 123.232 121.223 0.300 0.000 2.380 709 L HA 0.634 4.975 4.340 0.001 0.000 0.273 709 L C 0.839 177.966 176.870 0.428 0.000 1.138 709 L CA -0.736 54.253 54.840 0.248 0.000 0.832 709 L CB 0.540 42.599 42.059 0.000 0.000 1.124 709 L HN 0.206 nan 8.230 nan 0.000 0.454 710 F N 2.204 122.091 119.950 -0.106 0.000 2.476 710 F HA 0.375 4.902 4.527 0.001 0.000 0.358 710 F C 0.543 176.323 175.800 -0.032 0.000 1.091 710 F CA -1.096 56.644 58.000 -0.434 0.000 1.131 710 F CB 0.536 38.951 39.000 -0.976 0.000 1.653 710 F HN 0.327 nan 8.300 nan 0.000 0.518 711 H N 0.519 118.897 119.070 -1.153 0.000 2.722 711 H HA 0.320 4.877 4.556 0.001 0.000 0.328 711 H C -0.153 174.971 175.328 -0.339 0.000 1.067 711 H CA -0.307 55.349 56.048 -0.653 0.000 1.447 711 H CB 1.154 30.459 29.762 -0.760 0.000 1.469 711 H HN 0.430 nan 8.280 nan 0.000 0.544 712 S N 1.350 117.069 115.700 0.031 0.000 2.718 712 S HA 0.548 5.019 4.470 0.001 0.000 0.292 712 S C 0.964 175.672 174.600 0.180 0.000 1.125 712 S CA 0.047 58.313 58.200 0.111 0.000 1.013 712 S CB 1.239 64.542 63.200 0.172 0.000 1.192 712 S HN 0.743 nan 8.310 nan 0.000 0.535 713 A N 0.902 123.812 122.820 0.150 0.000 2.026 713 A HA 0.345 4.665 4.320 0.001 0.000 0.201 713 A C 0.794 178.403 177.584 0.041 0.000 1.318 713 A CA -0.126 51.995 52.037 0.141 0.000 0.857 713 A CB -0.794 18.240 19.000 0.057 0.000 0.939 713 A HN 0.855 nan 8.150 nan 0.000 0.476 714 N N 1.951 120.663 118.700 0.020 0.000 2.411 714 N HA -0.035 4.705 4.740 0.001 0.000 0.282 714 N C 1.282 176.689 175.510 -0.171 0.000 1.322 714 N CA 0.682 53.700 53.050 -0.053 0.000 0.943 714 N CB 0.515 39.008 38.487 0.009 0.000 1.266 714 N HN 0.418 nan 8.380 nan 0.000 0.486 715 T N 0.905 115.197 114.554 -0.436 0.000 2.869 715 T HA -0.157 4.193 4.350 0.001 0.000 0.270 715 T C 1.173 175.657 174.700 -0.360 0.000 1.082 715 T CA 1.054 62.616 62.100 -0.897 0.000 1.123 715 T CB 0.010 68.454 68.868 -0.708 0.000 0.856 715 T HN 0.455 nan 8.240 nan 0.000 0.499 716 E N 1.265 121.379 120.200 -0.144 0.000 2.435 716 E HA 0.334 4.684 4.350 0.001 0.000 0.195 716 E C 1.011 177.638 176.600 0.044 0.000 1.029 716 E CA 0.324 56.711 56.400 -0.022 0.000 0.865 716 E CB -0.102 29.584 29.700 -0.024 0.000 0.833 716 E HN 0.777 nan 8.360 nan 0.000 0.510 717 A N 1.448 124.312 122.820 0.073 0.000 2.454 717 A HA 0.074 4.394 4.320 0.001 0.000 0.260 717 A C 1.250 178.950 177.584 0.193 0.000 1.106 717 A CA -0.225 51.891 52.037 0.131 0.000 0.780 717 A CB 0.233 19.327 19.000 0.156 0.000 1.044 717 A HN 0.199 nan 8.150 nan 0.000 0.498 718 L N 3.146 124.480 121.223 0.185 0.000 2.137 718 L HA -0.177 4.164 4.340 0.001 0.000 0.213 718 L C 1.719 178.750 176.870 0.268 0.000 1.085 718 L CA 2.046 57.032 54.840 0.244 0.000 0.760 718 L CB -0.460 41.750 42.059 0.252 0.000 0.893 718 L HN 0.689 nan 8.230 nan 0.000 0.434 719 M N -1.243 118.462 119.600 0.174 0.000 2.659 719 M HA -0.006 4.474 4.480 0.001 0.000 0.243 719 M C -0.011 176.324 176.300 0.059 0.000 1.111 719 M CA -0.070 55.214 55.300 -0.026 0.000 1.070 719 M CB -1.596 30.983 32.600 -0.035 0.000 1.525 719 M HN 0.245 nan 8.290 nan 0.000 0.517 720 Y N 4.348 124.690 120.300 0.069 0.000 2.465 720 Y HA 0.169 4.719 4.550 0.001 0.000 0.331 720 Y C -1.463 174.425 175.900 -0.019 0.000 1.102 720 Y CA -2.532 55.568 58.100 -0.001 0.000 1.358 720 Y CB 0.579 39.038 38.460 -0.002 0.000 1.213 720 Y HN 0.065 nan 8.280 nan 0.000 0.525 721 P HA -0.001 nan 4.420 nan 0.000 0.277 721 P C -1.030 175.910 177.300 -0.599 0.000 1.617 721 P CA 0.438 63.071 63.100 -0.779 0.000 0.829 721 P CB -0.239 30.799 31.700 -1.104 0.000 1.774 722 L N 0.840 121.782 121.223 -0.468 0.000 2.446 722 L HA 0.439 4.780 4.340 0.001 0.000 0.268 722 L C -1.367 175.412 176.870 -0.152 0.000 0.975 722 L CA -1.369 53.338 54.840 -0.221 0.000 0.848 722 L CB 1.585 43.621 42.059 -0.039 0.000 1.225 722 L HN -0.137 nan 8.230 nan 0.000 0.410 723 Y N 5.165 125.344 120.300 -0.201 0.000 2.313 723 Y HA 0.634 5.184 4.550 0.001 0.000 0.332 723 Y C -0.358 175.482 175.900 -0.100 0.000 1.071 723 Y CA 0.208 58.188 58.100 -0.200 0.000 1.169 723 Y CB 0.469 38.839 38.460 -0.150 0.000 1.192 723 Y HN 0.849 nan 8.280 nan 0.000 0.487 724 H N 0.679 119.193 119.070 -0.926 0.000 2.990 724 H HA 0.441 4.997 4.556 0.001 0.000 0.336 724 H C -1.573 173.414 175.328 -0.567 0.000 1.306 724 H CA -1.661 54.085 56.048 -0.502 0.000 1.118 724 H CB 1.064 30.716 29.762 -0.185 0.000 1.856 724 H HN 0.354 nan 8.280 nan 0.000 0.538 725 S N 1.058 116.783 115.700 0.042 0.000 2.410 725 S HA 0.541 5.011 4.470 0.001 0.000 0.304 725 S C -0.334 174.244 174.600 -0.036 0.000 1.095 725 S CA -0.795 57.421 58.200 0.028 0.000 1.089 725 S CB -1.097 62.133 63.200 0.050 0.000 0.968 725 S HN 0.628 nan 8.310 nan 0.000 0.480 726 L N 3.587 124.817 121.223 0.012 0.000 2.376 726 L HA 0.771 5.112 4.340 0.001 0.000 0.267 726 L C 1.249 178.131 176.870 0.019 0.000 1.035 726 L CA -0.711 54.107 54.840 -0.037 0.000 0.800 726 L CB 0.450 42.545 42.059 0.060 0.000 1.290 726 L HN 0.560 nan 8.230 nan 0.000 0.462 727 T N -5.696 108.871 114.554 0.021 0.000 2.971 727 T HA 0.193 4.543 4.350 0.001 0.000 0.252 727 T C 0.282 175.011 174.700 0.049 0.000 1.022 727 T CA -0.022 62.097 62.100 0.033 0.000 0.980 727 T CB -0.242 68.635 68.868 0.015 0.000 1.044 727 T HN 0.604 nan 8.240 nan 0.000 0.501 728 D N 2.758 123.194 120.400 0.060 0.000 2.741 728 D HA 0.176 4.816 4.640 0.001 0.000 0.233 728 D C 0.438 176.810 176.300 0.120 0.000 1.160 728 D CA -0.261 53.783 54.000 0.073 0.000 1.003 728 D CB 0.879 41.715 40.800 0.059 0.000 1.064 728 D HN 0.194 nan 8.370 nan 0.000 0.503 729 L N 0.977 122.264 121.223 0.106 0.000 2.675 729 L HA -0.024 4.317 4.340 0.001 0.000 0.238 729 L C 1.979 178.903 176.870 0.091 0.000 1.155 729 L CA 0.810 55.723 54.840 0.121 0.000 0.881 729 L CB -1.431 40.654 42.059 0.044 0.000 1.008 729 L HN 0.090 nan 8.230 nan 0.000 0.443 730 T N 0.340 114.940 114.554 0.077 0.000 2.684 730 T HA -0.119 4.232 4.350 0.001 0.000 0.253 730 T C 1.323 176.066 174.700 0.072 0.000 1.057 730 T CA 0.679 62.806 62.100 0.046 0.000 1.162 730 T CB -0.094 68.793 68.868 0.031 0.000 0.868 730 T HN 0.416 nan 8.240 nan 0.000 0.409 731 R N 1.121 121.668 120.500 0.077 0.000 4.680 731 R HA 0.303 4.643 4.340 0.001 0.000 0.222 731 R C -0.799 175.552 176.300 0.085 0.000 1.803 731 R CA -0.299 55.835 56.100 0.057 0.000 1.560 731 R CB -1.105 29.210 30.300 0.024 0.000 1.412 731 R HN 0.194 nan 8.270 nan 0.000 0.815 732 F N 1.873 121.833 119.950 0.018 0.000 2.404 732 F HA 0.531 5.058 4.527 0.001 0.000 0.339 732 F C -0.180 175.641 175.800 0.036 0.000 1.105 732 F CA -0.898 57.133 58.000 0.052 0.000 1.087 732 F CB 1.120 40.192 39.000 0.119 0.000 1.143 732 F HN 0.304 nan 8.300 nan 0.000 0.491 733 R N 4.740 124.524 120.500 -1.193 0.000 2.663 733 R HA 0.487 4.828 4.340 0.001 0.000 0.267 733 R C -2.024 173.795 176.300 -0.801 0.000 1.038 733 R CA -0.721 54.930 56.100 -0.748 0.000 0.886 733 R CB 1.076 31.180 30.300 -0.325 0.000 1.249 733 R HN 0.743 nan 8.270 nan 0.000 0.463 734 L N 2.802 123.750 121.223 -0.458 0.000 2.456 734 L HA 0.277 4.617 4.340 0.001 0.000 0.272 734 L C 0.332 177.089 176.870 -0.188 0.000 1.189 734 L CA -0.061 54.600 54.840 -0.298 0.000 0.846 734 L CB 0.997 42.901 42.059 -0.259 0.000 1.111 734 L HN 0.872 nan 8.230 nan 0.000 0.475 735 S N 1.360 116.996 115.700 -0.107 0.000 2.601 735 S HA 0.100 4.571 4.470 0.001 0.000 0.271 735 S C 0.572 175.170 174.600 -0.003 0.000 1.305 735 S CA -0.742 57.428 58.200 -0.049 0.000 1.022 735 S CB 1.733 64.927 63.200 -0.010 0.000 0.940 735 S HN 0.638 nan 8.310 nan 0.000 0.525 736 Q N 0.992 120.797 119.800 0.008 0.000 2.152 736 Q HA -0.178 4.162 4.340 0.001 0.000 0.206 736 Q C 1.435 177.488 176.000 0.088 0.000 0.985 736 Q CA 2.317 58.142 55.803 0.038 0.000 0.863 736 Q CB -0.609 28.151 28.738 0.035 0.000 0.904 736 Q HN 0.964 nan 8.270 nan 0.000 0.422 737 D N -0.247 120.219 120.400 0.110 0.000 2.156 737 D HA -0.209 4.431 4.640 0.001 0.000 0.190 737 D C 1.240 177.664 176.300 0.206 0.000 0.998 737 D CA 1.898 56.017 54.000 0.199 0.000 0.842 737 D CB -0.221 40.675 40.800 0.159 0.000 0.974 737 D HN 0.296 nan 8.370 nan 0.000 0.447 738 D N -0.174 120.320 120.400 0.157 0.000 2.133 738 D HA -0.181 4.460 4.640 0.001 0.000 0.192 738 D C 2.382 178.768 176.300 0.142 0.000 1.001 738 D CA 0.915 55.021 54.000 0.176 0.000 0.844 738 D CB -0.358 40.545 40.800 0.171 0.000 0.944 738 D HN 0.410 nan 8.370 nan 0.000 0.447 739 I N 1.957 122.582 120.570 0.091 0.000 2.099 739 I HA -0.283 3.887 4.170 0.001 0.000 0.239 739 I C 1.933 178.065 176.117 0.025 0.000 1.066 739 I CA 1.194 62.537 61.300 0.072 0.000 1.324 739 I CB -0.407 37.617 38.000 0.040 0.000 1.037 739 I HN 0.013 nan 8.210 nan 0.000 0.401 740 N N 1.122 119.828 118.700 0.012 0.000 2.512 740 N HA -0.054 4.686 4.740 0.001 0.000 0.183 740 N C 1.714 176.992 175.510 -0.386 0.000 1.073 740 N CA 1.199 54.229 53.050 -0.034 0.000 0.911 740 N CB -0.454 38.107 38.487 0.124 0.000 0.964 740 N HN 0.436 nan 8.380 nan 0.000 0.447 741 G N 1.839 110.262 108.800 -0.628 0.000 2.425 741 G HA2 -0.122 3.838 3.960 0.001 0.000 0.213 741 G HA3 -0.122 3.838 3.960 0.001 0.000 0.213 741 G C 1.460 176.023 174.900 -0.562 0.000 1.201 741 G CA 0.146 44.437 45.100 -1.348 0.000 0.799 741 G HN 0.194 nan 8.290 nan 0.000 0.534 742 I N 0.983 121.453 120.570 -0.167 0.000 2.151 742 I HA -0.198 3.972 4.170 0.001 0.000 0.243 742 I C 2.737 178.829 176.117 -0.042 0.000 1.080 742 I CA 1.630 62.942 61.300 0.020 0.000 1.339 742 I CB -0.474 37.730 38.000 0.340 0.000 1.039 742 I HN 0.262 nan 8.210 nan 0.000 0.409 743 Q N -0.310 119.466 119.800 -0.041 0.000 2.226 743 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 743 Q C 2.157 178.088 176.000 -0.116 0.000 0.975 743 Q CA 1.633 57.417 55.803 -0.032 0.000 0.866 743 Q CB -0.278 28.465 28.738 0.008 0.000 0.915 743 Q HN 0.728 nan 8.270 nan 0.000 0.440 744 S N -0.686 114.884 115.700 -0.217 0.000 2.547 744 S HA -0.051 4.419 4.470 0.001 0.000 0.235 744 S C 1.416 175.892 174.600 -0.207 0.000 0.980 744 S CA 0.518 58.615 58.200 -0.171 0.000 0.941 744 S CB 0.133 63.220 63.200 -0.188 0.000 0.763 744 S HN 0.126 nan 8.310 nan 0.000 0.532 745 L N -0.509 120.505 121.223 -0.348 0.000 2.453 745 L HA 0.404 4.744 4.340 0.001 0.000 0.190 745 L C 1.306 177.767 176.870 -0.681 0.000 1.093 745 L CA 1.083 55.567 54.840 -0.593 0.000 0.834 745 L CB -1.073 40.434 42.059 -0.921 0.000 1.090 745 L HN 0.365 nan 8.230 nan 0.000 0.489 746 Y N -0.529 119.778 120.300 0.011 0.000 2.481 746 Y HA 0.634 5.184 4.550 0.001 0.000 0.247 746 Y C 1.419 177.330 175.900 0.019 0.000 1.151 746 Y CA -0.304 57.809 58.100 0.022 0.000 1.238 746 Y CB -0.560 37.917 38.460 0.029 0.000 1.179 746 Y HN 0.154 nan 8.280 nan 0.000 0.524 747 G N 1.748 110.579 108.800 0.053 0.000 2.752 747 G HA2 -0.229 3.731 3.960 0.001 0.000 0.234 747 G HA3 -0.229 3.731 3.960 0.001 0.000 0.234 747 G C -2.728 172.229 174.900 0.094 0.000 1.367 747 G CA -0.623 44.513 45.100 0.059 0.000 0.879 747 G HN 0.145 nan 8.290 nan 0.000 0.563 748 P HA 0.456 nan 4.420 nan 0.000 0.297 748 P C -2.615 174.724 177.300 0.065 0.000 1.307 748 P CA -1.244 61.898 63.100 0.070 0.000 0.773 748 P CB 0.591 32.320 31.700 0.049 0.000 1.265 749 P HA 0.211 nan 4.420 nan 0.000 0.275 749 P C -1.899 175.420 177.300 0.033 0.000 1.266 749 P CA -0.882 62.243 63.100 0.041 0.000 0.793 749 P CB -0.765 30.957 31.700 0.036 0.000 1.074 750 P HA -0.010 nan 4.420 nan 0.000 0.220 750 P C 0.642 177.952 177.300 0.018 0.000 1.154 750 P CA 0.991 64.104 63.100 0.021 0.000 0.837 750 P CB -0.075 31.635 31.700 0.016 0.000 0.815 751 D N -0.991 119.419 120.400 0.017 0.000 2.349 751 D HA 0.021 4.661 4.640 0.001 0.000 0.224 751 D C 0.216 176.525 176.300 0.015 0.000 1.029 751 D CA 0.314 54.322 54.000 0.015 0.000 0.879 751 D CB -0.254 40.554 40.800 0.014 0.000 0.906 751 D HN -0.005 nan 8.370 nan 0.000 0.528 752 S N 0.907 116.618 115.700 0.018 0.000 2.472 752 S HA 0.472 4.942 4.470 0.001 0.000 0.303 752 S C -1.911 172.699 174.600 0.018 0.000 1.099 752 S CA -1.161 57.049 58.200 0.018 0.000 1.077 752 S CB 1.837 65.050 63.200 0.021 0.000 1.031 752 S HN -0.047 nan 8.310 nan 0.000 0.487 753 P HA 0.294 nan 4.420 nan 0.000 0.275 753 P C -0.875 176.433 177.300 0.014 0.000 1.310 753 P CA 0.085 63.193 63.100 0.014 0.000 0.904 753 P CB 0.277 31.983 31.700 0.011 0.000 1.381 754 E N 0.317 120.525 120.200 0.014 0.000 2.402 754 E HA 0.241 4.592 4.350 0.001 0.000 0.244 754 E C -0.298 176.311 176.600 0.015 0.000 0.945 754 E CA -0.542 55.865 56.400 0.012 0.000 0.774 754 E CB 1.052 30.756 29.700 0.008 0.000 1.296 754 E HN -0.185 nan 8.360 nan 0.000 0.414 755 T N 0.000 114.566 114.554 0.019 0.000 3.816 755 T HA 0.000 4.350 4.350 0.001 0.000 0.228 755 T CA 0.000 62.115 62.100 0.025 0.000 1.349 755 T CB 0.000 68.882 68.868 0.023 0.000 0.612 755 T HN 0.000 nan 8.240 nan 0.000 0.658