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 1m2z_1_A DATA FIRST_RESID 523 DATA SEQUENCE ATLPQLTPTL VSLLEVIEPE VLYAGYDSSV PDSTWRIMTT LNMLGGRQVI DATA SEQUENCE AAVKWAKAIP GFRNLHLDDQ MTLLQYSWMS LMAFALGWRS YRQSSANLLC DATA SEQUENCE FAPDLIINEQ RMTLPCMYDQ CKHMLYVSSE LHRLQVSYEE YLCMKTLLLL DATA SEQUENCE SSVPKDGLKS QELFDEIRMT YIKELGKAIV KREGNSSQNW QRFYQLTKLL DATA SEQUENCE DSMHEVVENL LNYCFQTFLD KTMSIEFPEM LAEIITNQIP KYSNGNIKKL DATA SEQUENCE LFHQK 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 523 A HA 0.000 nan 4.320 nan 0.000 0.244 523 A C 0.000 177.587 177.584 0.005 0.000 1.274 523 A CA 0.000 52.039 52.037 0.004 0.000 0.836 523 A CB 0.000 19.002 19.000 0.004 0.000 0.831 524 T N 0.262 114.820 114.554 0.006 0.000 2.923 524 T HA 0.421 4.772 4.350 0.003 0.000 0.304 524 T C -0.473 174.232 174.700 0.008 0.000 1.044 524 T CA 1.324 63.428 62.100 0.007 0.000 1.141 524 T CB -0.542 68.330 68.868 0.007 0.000 1.023 524 T HN 0.833 nan 8.240 nan 0.000 0.533 525 L N 3.635 124.863 121.223 0.009 0.000 2.710 525 L HA 0.435 4.776 4.340 0.003 0.000 0.260 525 L C -2.123 174.754 176.870 0.013 0.000 0.993 525 L CA -1.510 53.337 54.840 0.012 0.000 0.877 525 L CB 1.043 43.108 42.059 0.011 0.000 1.461 525 L HN 0.481 nan 8.230 nan 0.000 0.413 526 P HA 0.095 nan 4.420 nan 0.000 0.269 526 P C -0.724 176.587 177.300 0.018 0.000 1.200 526 P CA -0.169 62.943 63.100 0.019 0.000 0.779 526 P CB 0.250 31.965 31.700 0.024 0.000 0.841 527 Q N 0.071 119.883 119.800 0.019 0.000 2.220 527 Q HA -0.216 4.125 4.340 0.003 0.000 0.305 527 Q C 0.843 176.852 176.000 0.015 0.000 1.113 527 Q CA 0.759 56.573 55.803 0.018 0.000 0.968 527 Q CB -1.724 27.028 28.738 0.023 0.000 1.303 527 Q HN 0.518 nan 8.270 nan 0.000 0.530 528 L N -0.543 120.688 121.223 0.012 0.000 2.622 528 L HA -0.039 4.303 4.340 0.003 0.000 0.233 528 L C 0.255 177.130 176.870 0.009 0.000 1.156 528 L CA 1.212 56.059 54.840 0.011 0.000 0.866 528 L CB -0.016 42.048 42.059 0.009 0.000 0.980 528 L HN 0.236 nan 8.230 nan 0.000 0.448 529 T N -2.712 111.848 114.554 0.009 0.000 3.298 529 T HA 0.297 4.649 4.350 0.003 0.000 0.318 529 T C -2.426 172.279 174.700 0.008 0.000 1.165 529 T CA -1.293 60.811 62.100 0.007 0.000 1.557 529 T CB 0.755 69.626 68.868 0.004 0.000 0.898 529 T HN -0.215 nan 8.240 nan 0.000 0.585 530 P HA 0.035 nan 4.420 nan 0.000 0.270 530 P C -0.009 177.298 177.300 0.012 0.000 1.181 530 P CA 0.515 63.624 63.100 0.015 0.000 0.767 530 P CB 0.378 32.088 31.700 0.016 0.000 0.799 531 T N 2.140 116.704 114.554 0.017 0.000 2.888 531 T HA 0.225 4.577 4.350 0.003 0.000 0.284 531 T C 1.295 176.008 174.700 0.022 0.000 1.017 531 T CA -0.655 61.453 62.100 0.015 0.000 1.022 531 T CB 0.872 69.751 68.868 0.017 0.000 1.013 531 T HN 0.309 nan 8.240 nan 0.000 0.465 532 L N 2.656 123.890 121.223 0.018 0.000 2.012 532 L HA -0.084 4.258 4.340 0.003 0.000 0.210 532 L C 2.435 179.345 176.870 0.067 0.000 1.073 532 L CA 1.610 56.474 54.840 0.040 0.000 0.748 532 L CB -0.209 41.860 42.059 0.017 0.000 0.891 532 L HN 0.495 nan 8.230 nan 0.000 0.431 533 V N -1.419 118.526 119.914 0.052 0.000 2.759 533 V HA -0.228 3.894 4.120 0.003 0.000 0.256 533 V C 2.615 178.727 176.094 0.030 0.000 1.080 533 V CA 1.834 64.157 62.300 0.039 0.000 1.101 533 V CB 0.277 32.114 31.823 0.024 0.000 0.698 533 V HN 0.599 nan 8.190 nan 0.000 0.477 534 S N -0.707 115.016 115.700 0.038 0.000 2.406 534 S HA -0.098 4.373 4.470 0.003 0.000 0.228 534 S C 1.971 176.600 174.600 0.048 0.000 1.020 534 S CA 1.382 59.609 58.200 0.045 0.000 0.965 534 S CB -0.274 62.950 63.200 0.039 0.000 0.798 534 S HN 0.508 nan 8.310 nan 0.000 0.488 535 L N 1.693 122.943 121.223 0.045 0.000 2.027 535 L HA 0.076 4.418 4.340 0.003 0.000 0.206 535 L C 2.169 179.069 176.870 0.050 0.000 1.074 535 L CA 1.739 56.606 54.840 0.045 0.000 0.745 535 L CB -1.428 40.657 42.059 0.043 0.000 0.898 535 L HN 0.416 nan 8.230 nan 0.000 0.433 536 L N -0.273 120.975 121.223 0.043 0.000 2.079 536 L HA -0.259 4.083 4.340 0.003 0.000 0.210 536 L C 2.531 179.424 176.870 0.037 0.000 1.081 536 L CA 1.449 56.313 54.840 0.039 0.000 0.752 536 L CB -0.486 41.565 42.059 -0.014 0.000 0.896 536 L HN 0.397 nan 8.230 nan 0.000 0.433 537 E N 0.151 120.369 120.200 0.029 0.000 2.077 537 E HA -0.196 4.155 4.350 0.003 0.000 0.193 537 E C 2.151 178.826 176.600 0.125 0.000 0.989 537 E CA 1.753 58.202 56.400 0.082 0.000 0.800 537 E CB 0.127 29.903 29.700 0.126 0.000 0.746 537 E HN 0.450 nan 8.360 nan 0.000 0.452 538 V N -0.171 119.802 119.914 0.098 0.000 2.871 538 V HA -0.095 4.027 4.120 0.003 0.000 0.256 538 V C 2.121 178.274 176.094 0.098 0.000 1.082 538 V CA 1.308 63.663 62.300 0.092 0.000 1.105 538 V CB -0.756 31.109 31.823 0.070 0.000 0.713 538 V HN 0.406 nan 8.190 nan 0.000 0.473 539 I N -1.195 119.443 120.570 0.114 0.000 3.728 539 I HA 0.311 4.483 4.170 0.003 0.000 0.307 539 I C 1.066 177.321 176.117 0.229 0.000 1.276 539 I CA 0.066 61.459 61.300 0.155 0.000 1.285 539 I CB -0.277 37.807 38.000 0.141 0.000 1.038 539 I HN 0.238 nan 8.210 nan 0.000 0.445 540 E N 5.109 125.406 120.200 0.162 0.000 2.498 540 E HA 0.123 4.475 4.350 0.003 0.000 0.252 540 E C -1.981 174.645 176.600 0.044 0.000 1.025 540 E CA -2.003 54.431 56.400 0.057 0.000 0.938 540 E CB 0.135 29.869 29.700 0.057 0.000 0.947 540 E HN 0.315 nan 8.360 nan 0.000 0.478 541 P HA -0.014 nan 4.420 nan 0.000 0.269 541 P C -0.669 176.627 177.300 -0.006 0.000 1.209 541 P CA -0.056 63.048 63.100 0.006 0.000 0.776 541 P CB 0.527 32.217 31.700 -0.016 0.000 0.876 542 E N 1.210 121.412 120.200 0.002 0.000 2.349 542 E HA 0.290 4.642 4.350 0.003 0.000 0.262 542 E C -0.424 176.138 176.600 -0.063 0.000 1.088 542 E CA -1.133 55.258 56.400 -0.015 0.000 0.899 542 E CB 0.376 30.071 29.700 -0.009 0.000 1.044 542 E HN 0.108 nan 8.360 nan 0.000 0.420 543 V N 2.679 122.530 119.914 -0.104 0.000 2.673 543 V HA -0.009 4.113 4.120 0.003 0.000 0.303 543 V C 0.425 176.328 176.094 -0.318 0.000 1.046 543 V CA 0.238 62.422 62.300 -0.192 0.000 1.126 543 V CB -0.293 31.389 31.823 -0.235 0.000 0.934 543 V HN 0.503 nan 8.190 nan 0.000 0.487 544 L N 4.538 125.602 121.223 -0.266 0.000 2.334 544 L HA 0.525 4.867 4.340 0.003 0.000 0.275 544 L C -0.890 175.794 176.870 -0.309 0.000 1.036 544 L CA -0.701 53.996 54.840 -0.238 0.000 0.807 544 L CB 1.317 43.333 42.059 -0.071 0.000 1.231 544 L HN 0.495 nan 8.230 nan 0.000 0.438 545 Y N 0.112 120.429 120.300 0.029 0.000 2.330 545 Y HA 0.311 4.863 4.550 0.003 0.000 0.336 545 Y C 0.937 176.857 175.900 0.034 0.000 1.036 545 Y CA -0.591 57.527 58.100 0.030 0.000 1.125 545 Y CB 1.808 40.283 38.460 0.025 0.000 1.194 545 Y HN 0.659 nan 8.280 nan 0.000 0.469 546 A N 2.715 125.650 122.820 0.192 0.000 2.125 546 A HA 0.141 4.463 4.320 0.003 0.000 0.219 546 A C 1.862 179.526 177.584 0.133 0.000 1.156 546 A CA 1.006 53.116 52.037 0.121 0.000 0.671 546 A CB -1.292 17.750 19.000 0.069 0.000 0.794 546 A HN 1.480 nan 8.150 nan 0.000 0.459 547 G N -1.921 106.968 108.800 0.149 0.000 2.338 547 G HA2 -0.310 3.652 3.960 0.003 0.000 0.296 547 G HA3 -0.310 3.652 3.960 0.003 0.000 0.296 547 G C -0.094 174.868 174.900 0.104 0.000 1.040 547 G CA 0.464 45.624 45.100 0.099 0.000 1.004 547 G HN 0.815 nan 8.290 nan 0.000 0.509 548 Y N 0.522 120.811 120.300 -0.018 0.000 2.299 548 Y HA 0.480 5.035 4.550 0.008 0.000 0.326 548 Y C 0.402 176.274 175.900 -0.046 0.000 1.164 548 Y CA -1.080 56.991 58.100 -0.047 0.000 1.234 548 Y CB 1.389 39.815 38.460 -0.058 0.000 1.219 548 Y HN 0.196 nan 8.280 nan 0.000 0.497 549 D N 2.909 122.930 120.400 -0.632 0.000 2.468 549 D HA 0.107 4.749 4.640 0.003 0.000 0.218 549 D C 0.177 176.130 176.300 -0.579 0.000 1.155 549 D CA -0.054 53.668 54.000 -0.463 0.000 0.924 549 D CB 0.275 40.869 40.800 -0.344 0.000 1.029 549 D HN 0.512 nan 8.370 nan 0.000 0.515 550 S N 1.129 116.670 115.700 -0.265 0.000 2.631 550 S HA -0.058 4.414 4.470 0.003 0.000 0.217 550 S C 1.627 176.182 174.600 -0.075 0.000 0.958 550 S CA 0.139 58.281 58.200 -0.098 0.000 0.920 550 S CB -0.221 63.028 63.200 0.081 0.000 0.776 550 S HN 0.334 nan 8.310 nan 0.000 0.517 551 S N 1.179 116.816 115.700 -0.106 0.000 2.489 551 S HA 0.125 4.597 4.470 0.003 0.000 0.228 551 S C 0.714 175.277 174.600 -0.062 0.000 0.995 551 S CA 0.182 58.341 58.200 -0.068 0.000 0.934 551 S CB -0.766 62.394 63.200 -0.066 0.000 0.771 551 S HN 0.740 nan 8.310 nan 0.000 0.522 552 V N -1.076 118.785 119.914 -0.089 0.000 2.815 552 V HA 0.683 4.805 4.120 0.003 0.000 0.314 552 V C -2.712 173.355 176.094 -0.046 0.000 1.064 552 V CA -2.959 59.304 62.300 -0.063 0.000 0.952 552 V CB 1.036 32.816 31.823 -0.072 0.000 1.020 552 V HN 0.046 nan 8.190 nan 0.000 0.439 553 P HA 0.096 nan 4.420 nan 0.000 0.267 553 P C -0.742 176.578 177.300 0.032 0.000 1.195 553 P CA 0.292 63.402 63.100 0.017 0.000 0.773 553 P CB 0.553 32.269 31.700 0.027 0.000 0.837 554 D N -0.024 120.413 120.400 0.062 0.000 2.478 554 D HA 0.447 5.089 4.640 0.003 0.000 0.269 554 D C 0.276 176.617 176.300 0.068 0.000 1.232 554 D CA 0.082 54.137 54.000 0.092 0.000 1.059 554 D CB 0.874 41.732 40.800 0.096 0.000 1.104 554 D HN 0.549 nan 8.370 nan 0.000 0.566 555 S N -2.441 113.289 115.700 0.050 0.000 2.608 555 S HA 0.134 4.606 4.470 0.003 0.000 0.285 555 S C 0.522 175.146 174.600 0.040 0.000 1.108 555 S CA -0.654 57.593 58.200 0.079 0.000 0.858 555 S CB 0.895 64.199 63.200 0.174 0.000 1.077 555 S HN 0.242 nan 8.310 nan 0.000 0.450 556 T N 2.007 116.612 114.554 0.084 0.000 2.624 556 T HA -0.156 4.196 4.350 0.003 0.000 0.268 556 T C 1.733 176.479 174.700 0.077 0.000 1.041 556 T CA 2.282 64.424 62.100 0.069 0.000 1.159 556 T CB -0.721 68.217 68.868 0.116 0.000 0.863 556 T HN 0.812 nan 8.240 nan 0.000 0.434 557 W N 2.492 123.813 121.300 0.034 0.000 2.321 557 W HA -0.185 4.473 4.660 -0.003 0.000 0.306 557 W C 2.094 178.633 176.519 0.033 0.000 1.217 557 W CA 1.197 58.565 57.345 0.038 0.000 1.257 557 W CB -0.677 28.809 29.460 0.044 0.000 1.145 557 W HN 0.186 nan 8.180 nan 0.000 0.509 558 R N 0.139 120.071 120.500 -0.947 0.000 2.073 558 R HA -0.130 4.212 4.340 0.003 0.000 0.229 558 R C 2.439 178.489 176.300 -0.417 0.000 1.120 558 R CA 1.705 57.205 56.100 -1.000 0.000 0.967 558 R CB -0.364 29.566 30.300 -0.617 0.000 0.862 558 R HN 0.101 nan 8.270 nan 0.000 0.436 559 I N 0.848 121.245 120.570 -0.288 0.000 2.179 559 I HA -0.302 3.870 4.170 0.003 0.000 0.242 559 I C 2.288 178.184 176.117 -0.369 0.000 1.088 559 I CA 1.606 62.692 61.300 -0.358 0.000 1.357 559 I CB -0.910 36.906 38.000 -0.307 0.000 1.051 559 I HN 0.281 nan 8.210 nan 0.000 0.409 560 M N -0.232 119.204 119.600 -0.274 0.000 2.086 560 M HA -0.163 4.319 4.480 0.003 0.000 0.261 560 M C 2.312 178.462 176.300 -0.251 0.000 1.067 560 M CA 1.721 56.878 55.300 -0.240 0.000 1.116 560 M CB -1.404 31.135 32.600 -0.101 0.000 1.348 560 M HN 0.199 nan 8.290 nan 0.000 0.407 561 T N 0.782 115.197 114.554 -0.233 0.000 2.684 561 T HA -0.137 4.215 4.350 0.003 0.000 0.267 561 T C 1.854 176.437 174.700 -0.195 0.000 1.036 561 T CA 2.136 64.116 62.100 -0.200 0.000 1.148 561 T CB -0.451 68.258 68.868 -0.265 0.000 0.863 561 T HN 0.419 nan 8.240 nan 0.000 0.436 562 T N 2.314 116.742 114.554 -0.210 0.000 2.759 562 T HA 0.026 4.378 4.350 0.003 0.000 0.269 562 T C 1.925 176.523 174.700 -0.170 0.000 1.042 562 T CA 0.854 62.876 62.100 -0.131 0.000 1.140 562 T CB -0.384 68.447 68.868 -0.061 0.000 0.864 562 T HN 0.276 nan 8.240 nan 0.000 0.455 563 L N 0.870 121.930 121.223 -0.271 0.000 2.156 563 L HA -0.043 4.298 4.340 0.003 0.000 0.208 563 L C 2.544 179.314 176.870 -0.167 0.000 1.095 563 L CA 0.777 55.450 54.840 -0.279 0.000 0.770 563 L CB -0.534 41.233 42.059 -0.488 0.000 0.914 563 L HN 0.221 nan 8.230 nan 0.000 0.439 564 N N -0.106 118.465 118.700 -0.215 0.000 2.142 564 N HA -0.123 4.618 4.740 0.003 0.000 0.186 564 N C 1.882 177.338 175.510 -0.091 0.000 1.023 564 N CA 1.238 54.151 53.050 -0.228 0.000 0.852 564 N CB -0.114 38.073 38.487 -0.500 0.000 0.998 564 N HN 0.204 nan 8.380 nan 0.000 0.424 565 M N 0.598 120.156 119.600 -0.070 0.000 2.108 565 M HA -0.092 4.389 4.480 0.003 0.000 0.261 565 M C 2.195 178.500 176.300 0.008 0.000 1.066 565 M CA 0.876 56.170 55.300 -0.011 0.000 1.107 565 M CB -1.282 31.316 32.600 -0.003 0.000 1.356 565 M HN 0.103 nan 8.290 nan 0.000 0.406 566 L N 0.784 122.006 121.223 -0.002 0.000 2.042 566 L HA -0.044 4.298 4.340 0.003 0.000 0.210 566 L C 2.352 179.254 176.870 0.054 0.000 1.076 566 L CA 2.215 57.070 54.840 0.025 0.000 0.749 566 L CB -1.351 40.718 42.059 0.018 0.000 0.893 566 L HN 0.318 nan 8.230 nan 0.000 0.432 567 G N -1.134 107.706 108.800 0.067 0.000 2.422 567 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 567 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 567 G C 1.511 176.483 174.900 0.120 0.000 1.146 567 G CA 0.612 45.796 45.100 0.141 0.000 0.769 567 G HN 0.614 nan 8.290 nan 0.000 0.547 568 G N 0.662 109.501 108.800 0.065 0.000 2.459 568 G HA2 -0.203 3.758 3.960 0.003 0.000 0.217 568 G HA3 -0.203 3.758 3.960 0.003 0.000 0.217 568 G C 1.940 176.869 174.900 0.049 0.000 1.183 568 G CA 0.797 45.922 45.100 0.040 0.000 0.776 568 G HN 0.452 nan 8.290 nan 0.000 0.552 569 R N -0.092 120.438 120.500 0.050 0.000 2.115 569 R HA -0.009 4.333 4.340 0.003 0.000 0.230 569 R C 2.749 179.081 176.300 0.054 0.000 1.111 569 R CA 1.162 57.291 56.100 0.048 0.000 0.976 569 R CB -0.260 30.065 30.300 0.041 0.000 0.870 569 R HN 0.447 nan 8.270 nan 0.000 0.445 570 Q N 0.081 119.921 119.800 0.065 0.000 2.123 570 Q HA -0.075 4.266 4.340 0.003 0.000 0.199 570 Q C 2.163 178.218 176.000 0.091 0.000 0.966 570 Q CA 1.107 56.950 55.803 0.066 0.000 0.845 570 Q CB 0.191 28.975 28.738 0.077 0.000 0.907 570 Q HN 0.163 nan 8.270 nan 0.000 0.439 571 V N 0.984 120.972 119.914 0.122 0.000 2.358 571 V HA -0.243 3.879 4.120 0.003 0.000 0.246 571 V C 2.104 178.263 176.094 0.108 0.000 1.047 571 V CA 1.378 63.765 62.300 0.145 0.000 1.035 571 V CB -0.377 31.517 31.823 0.117 0.000 0.658 571 V HN 0.353 nan 8.190 nan 0.000 0.452 572 I N 0.609 121.226 120.570 0.078 0.000 2.208 572 I HA -0.269 3.903 4.170 0.003 0.000 0.245 572 I C 2.626 178.794 176.117 0.084 0.000 1.097 572 I CA 1.642 62.984 61.300 0.070 0.000 1.363 572 I CB -0.551 37.481 38.000 0.054 0.000 1.051 572 I HN 0.309 nan 8.210 nan 0.000 0.413 573 A N 0.583 123.451 122.820 0.081 0.000 1.969 573 A HA -0.066 4.256 4.320 0.003 0.000 0.218 573 A C 2.529 180.196 177.584 0.140 0.000 1.169 573 A CA 1.519 53.608 52.037 0.087 0.000 0.635 573 A CB -0.638 18.393 19.000 0.052 0.000 0.810 573 A HN 0.430 nan 8.150 nan 0.000 0.445 574 A N -0.406 122.502 122.820 0.147 0.000 1.933 574 A HA 0.009 4.331 4.320 0.003 0.000 0.218 574 A C 2.192 179.958 177.584 0.303 0.000 1.175 574 A CA 1.734 53.926 52.037 0.258 0.000 0.628 574 A CB -0.808 18.320 19.000 0.213 0.000 0.814 574 A HN 0.360 nan 8.150 nan 0.000 0.444 575 V N 0.201 120.221 119.914 0.176 0.000 2.295 575 V HA -0.269 3.852 4.120 0.003 0.000 0.246 575 V C 2.521 178.667 176.094 0.087 0.000 1.049 575 V CA 2.372 64.743 62.300 0.117 0.000 1.024 575 V CB -0.661 31.225 31.823 0.104 0.000 0.648 575 V HN 0.693 nan 8.190 nan 0.000 0.447 576 K N -1.094 119.371 120.400 0.109 0.000 2.097 576 K HA -0.266 4.056 4.320 0.003 0.000 0.206 576 K C 2.009 178.666 176.600 0.095 0.000 1.049 576 K CA 2.004 58.345 56.287 0.090 0.000 0.933 576 K CB -0.290 32.267 32.500 0.094 0.000 0.717 576 K HN 0.614 nan 8.250 nan 0.000 0.442 577 W N 1.036 122.302 121.300 -0.056 0.000 2.379 577 W HA -0.099 4.563 4.660 0.003 0.000 0.307 577 W C 1.875 178.296 176.519 -0.164 0.000 1.200 577 W CA 1.946 59.235 57.345 -0.093 0.000 1.297 577 W CB -0.654 28.746 29.460 -0.100 0.000 1.140 577 W HN 0.101 nan 8.180 nan 0.000 0.507 578 A N 1.114 123.584 122.820 -0.583 0.000 1.940 578 A HA -0.234 4.088 4.320 0.003 0.000 0.219 578 A C 1.962 179.113 177.584 -0.722 0.000 1.176 578 A CA 2.096 53.428 52.037 -1.176 0.000 0.631 578 A CB -0.772 17.541 19.000 -1.146 0.000 0.814 578 A HN 0.438 nan 8.150 nan 0.000 0.446 579 K N -0.378 119.887 120.400 -0.225 0.000 2.362 579 K HA 0.064 4.386 4.320 0.003 0.000 0.200 579 K C 1.791 178.374 176.600 -0.027 0.000 1.046 579 K CA 0.851 57.160 56.287 0.037 0.000 0.952 579 K CB -0.175 32.366 32.500 0.068 0.000 0.753 579 K HN 0.449 nan 8.250 nan 0.000 0.466 580 A N 1.198 123.935 122.820 -0.139 0.000 2.195 580 A HA 0.128 4.450 4.320 0.003 0.000 0.210 580 A C 0.941 178.441 177.584 -0.140 0.000 1.165 580 A CA -0.147 51.831 52.037 -0.099 0.000 0.806 580 A CB -0.071 18.890 19.000 -0.065 0.000 0.847 580 A HN 0.104 nan 8.150 nan 0.000 0.482 581 I N 3.191 123.597 120.570 -0.274 0.000 2.406 581 I HA 0.117 4.289 4.170 0.003 0.000 0.293 581 I C -1.974 174.139 176.117 -0.006 0.000 1.101 581 I CA -1.843 59.315 61.300 -0.235 0.000 1.334 581 I CB 0.639 38.328 38.000 -0.519 0.000 1.421 581 I HN 0.128 nan 8.210 nan 0.000 0.513 582 P HA -0.114 nan 4.420 nan 0.000 0.259 582 P C 0.917 178.278 177.300 0.101 0.000 1.163 582 P CA 1.037 64.179 63.100 0.069 0.000 0.760 582 P CB 0.637 32.371 31.700 0.057 0.000 0.762 583 G N 3.383 112.223 108.800 0.068 0.000 2.320 583 G HA2 -0.402 3.560 3.960 0.003 0.000 0.242 583 G HA3 -0.402 3.560 3.960 0.003 0.000 0.242 583 G C 0.658 175.603 174.900 0.075 0.000 1.033 583 G CA 0.305 45.439 45.100 0.056 0.000 0.620 583 G HN 0.485 nan 8.290 nan 0.000 0.517 584 F N 2.898 122.836 119.950 -0.021 0.000 2.069 584 F HA -0.057 4.471 4.527 0.003 0.000 0.298 584 F C 2.468 178.252 175.800 -0.028 0.000 1.113 584 F CA 2.364 60.342 58.000 -0.038 0.000 1.214 584 F CB -0.139 38.786 39.000 -0.124 0.000 0.978 584 F HN 0.349 nan 8.300 nan 0.000 0.474 585 R N 0.362 120.832 120.500 -0.050 0.000 2.788 585 R HA 0.149 4.491 4.340 0.003 0.000 0.264 585 R C 0.344 176.572 176.300 -0.120 0.000 1.267 585 R CA 0.612 56.624 56.100 -0.146 0.000 1.213 585 R CB -1.223 29.088 30.300 0.018 0.000 1.256 585 R HN 0.428 nan 8.270 nan 0.000 0.556 586 N N -0.158 118.469 118.700 -0.122 0.000 2.227 586 N HA 0.171 4.913 4.740 0.003 0.000 0.196 586 N C -0.268 175.191 175.510 -0.085 0.000 1.142 586 N CA -0.369 52.636 53.050 -0.075 0.000 0.887 586 N CB 0.454 38.919 38.487 -0.037 0.000 1.022 586 N HN 0.121 nan 8.380 nan 0.000 0.500 587 L N 0.889 122.023 121.223 -0.149 0.000 2.466 587 L HA 0.155 4.497 4.340 0.003 0.000 0.257 587 L C 0.678 177.483 176.870 -0.109 0.000 1.189 587 L CA -0.477 54.293 54.840 -0.116 0.000 0.813 587 L CB 0.244 42.189 42.059 -0.189 0.000 1.118 587 L HN 0.194 nan 8.230 nan 0.000 0.471 588 H N 0.562 119.556 119.070 -0.127 0.000 2.972 588 H HA -0.070 4.487 4.556 0.003 0.000 0.343 588 H C 0.735 175.982 175.328 -0.135 0.000 1.054 588 H CA 0.518 56.500 56.048 -0.110 0.000 1.412 588 H CB 0.715 30.422 29.762 -0.092 0.000 1.385 588 H HN 0.521 nan 8.280 nan 0.000 0.600 589 L N 3.165 124.008 121.223 -0.634 0.000 2.129 589 L HA -0.220 4.122 4.340 0.003 0.000 0.212 589 L C 1.216 177.945 176.870 -0.235 0.000 1.087 589 L CA 1.815 56.418 54.840 -0.395 0.000 0.757 589 L CB -0.123 41.710 42.059 -0.376 0.000 0.896 589 L HN 0.732 nan 8.230 nan 0.000 0.434 590 D N -0.122 120.191 120.400 -0.144 0.000 2.183 590 D HA -0.161 4.481 4.640 0.003 0.000 0.203 590 D C 1.660 177.952 176.300 -0.014 0.000 0.969 590 D CA 1.199 55.225 54.000 0.044 0.000 0.842 590 D CB -0.089 40.852 40.800 0.235 0.000 0.957 590 D HN 0.474 nan 8.370 nan 0.000 0.484 591 D N 0.890 121.272 120.400 -0.030 0.000 2.144 591 D HA -0.113 4.529 4.640 0.003 0.000 0.200 591 D C 2.089 178.310 176.300 -0.132 0.000 0.978 591 D CA 0.631 54.560 54.000 -0.119 0.000 0.833 591 D CB -0.239 40.487 40.800 -0.123 0.000 0.961 591 D HN 0.330 nan 8.370 nan 0.000 0.470 592 Q N -0.152 119.532 119.800 -0.194 0.000 2.135 592 Q HA -0.098 4.244 4.340 0.003 0.000 0.204 592 Q C 2.287 178.350 176.000 0.105 0.000 0.981 592 Q CA 1.096 56.796 55.803 -0.171 0.000 0.856 592 Q CB -0.096 28.487 28.738 -0.258 0.000 0.902 592 Q HN 0.350 nan 8.270 nan 0.000 0.425 593 M N -0.468 119.151 119.600 0.030 0.000 2.200 593 M HA -0.114 4.367 4.480 0.003 0.000 0.265 593 M C 2.132 178.468 176.300 0.061 0.000 1.066 593 M CA 1.263 56.602 55.300 0.064 0.000 1.127 593 M CB -0.235 32.384 32.600 0.031 0.000 1.379 593 M HN 0.177 nan 8.290 nan 0.000 0.420 594 T N 1.334 115.860 114.554 -0.047 0.000 2.674 594 T HA -0.113 4.239 4.350 0.003 0.000 0.265 594 T C 1.765 176.353 174.700 -0.186 0.000 1.039 594 T CA 1.105 63.061 62.100 -0.239 0.000 1.150 594 T CB -0.299 68.286 68.868 -0.472 0.000 0.864 594 T HN 0.102 nan 8.240 nan 0.000 0.427 595 L N 0.813 122.007 121.223 -0.048 0.000 2.013 595 L HA -0.054 4.288 4.340 0.003 0.000 0.212 595 L C 2.400 179.436 176.870 0.277 0.000 1.073 595 L CA 1.487 56.412 54.840 0.142 0.000 0.753 595 L CB -1.201 41.047 42.059 0.316 0.000 0.890 595 L HN 0.279 nan 8.230 nan 0.000 0.432 596 L N -1.618 119.779 121.223 0.290 0.000 2.093 596 L HA -0.227 4.115 4.340 0.003 0.000 0.208 596 L C 2.528 179.639 176.870 0.402 0.000 1.085 596 L CA 1.009 56.037 54.840 0.314 0.000 0.755 596 L CB -0.409 41.805 42.059 0.259 0.000 0.904 596 L HN 0.350 nan 8.230 nan 0.000 0.435 597 Q N -1.311 118.725 119.800 0.394 0.000 2.230 597 Q HA -0.156 4.185 4.340 0.003 0.000 0.202 597 Q C 1.584 178.039 176.000 0.759 0.000 0.963 597 Q CA 1.203 57.308 55.803 0.504 0.000 0.866 597 Q CB 0.078 29.075 28.738 0.431 0.000 0.931 597 Q HN 0.445 nan 8.270 nan 0.000 0.452 598 Y N -0.760 119.765 120.300 0.376 0.000 2.511 598 Y HA 0.067 4.619 4.550 0.003 0.000 0.279 598 Y C 1.282 177.398 175.900 0.361 0.000 1.157 598 Y CA 0.305 58.644 58.100 0.398 0.000 1.300 598 Y CB 0.595 39.183 38.460 0.213 0.000 1.052 598 Y HN 0.067 nan 8.280 nan 0.000 0.529 599 S N -2.433 113.536 115.700 0.448 0.000 3.067 599 S HA -0.000 4.472 4.470 0.003 0.000 0.253 599 S C 1.132 175.832 174.600 0.167 0.000 0.942 599 S CA -0.708 57.636 58.200 0.239 0.000 1.197 599 S CB -1.383 61.946 63.200 0.216 0.000 1.143 599 S HN 0.526 nan 8.310 nan 0.000 0.638 600 W N 1.036 122.428 121.300 0.153 0.000 2.374 600 W HA 0.008 4.669 4.660 0.003 0.000 0.288 600 W C 1.332 177.892 176.519 0.067 0.000 1.218 600 W CA 0.998 58.409 57.345 0.110 0.000 1.245 600 W CB -0.806 28.722 29.460 0.114 0.000 1.126 600 W HN 0.457 nan 8.180 nan 0.000 0.545 601 M N 2.085 121.018 119.600 -1.112 0.000 2.156 601 M HA -0.097 4.385 4.480 0.003 0.000 0.264 601 M C 2.677 178.715 176.300 -0.437 0.000 1.067 601 M CA 2.488 57.133 55.300 -1.090 0.000 1.131 601 M CB -1.009 30.896 32.600 -1.158 0.000 1.368 601 M HN -0.009 nan 8.290 nan 0.000 0.416 602 S N -0.099 115.437 115.700 -0.274 0.000 2.356 602 S HA -0.118 4.354 4.470 0.003 0.000 0.223 602 S C 1.909 176.476 174.600 -0.054 0.000 1.032 602 S CA 1.554 59.674 58.200 -0.134 0.000 1.005 602 S CB -0.485 62.646 63.200 -0.114 0.000 0.867 602 S HN 0.568 nan 8.310 nan 0.000 0.449 603 L N 0.220 121.419 121.223 -0.041 0.000 1.994 603 L HA -0.134 4.207 4.340 0.003 0.000 0.208 603 L C 2.713 179.586 176.870 0.005 0.000 1.071 603 L CA 1.349 56.181 54.840 -0.013 0.000 0.745 603 L CB -0.481 41.579 42.059 0.002 0.000 0.892 603 L HN 0.348 nan 8.230 nan 0.000 0.431 604 M N -0.322 119.268 119.600 -0.016 0.000 2.117 604 M HA -0.132 4.350 4.480 0.003 0.000 0.262 604 M C 2.387 178.676 176.300 -0.019 0.000 1.065 604 M CA 2.000 57.297 55.300 -0.004 0.000 1.114 604 M CB -1.020 31.595 32.600 0.025 0.000 1.361 604 M HN 0.260 nan 8.290 nan 0.000 0.408 605 A N -1.288 121.505 122.820 -0.045 0.000 1.930 605 A HA -0.154 4.168 4.320 0.003 0.000 0.217 605 A C 2.159 179.773 177.584 0.051 0.000 1.175 605 A CA 1.244 53.260 52.037 -0.035 0.000 0.627 605 A CB -1.015 17.953 19.000 -0.054 0.000 0.815 605 A HN 0.437 nan 8.150 nan 0.000 0.443 606 F N 0.888 120.813 119.950 -0.042 0.000 2.113 606 F HA -0.011 4.518 4.527 0.003 0.000 0.297 606 F C 2.560 178.441 175.800 0.135 0.000 1.103 606 F CA 0.929 58.950 58.000 0.036 0.000 1.248 606 F CB -0.496 38.510 39.000 0.009 0.000 0.999 606 F HN 0.241 nan 8.300 nan 0.000 0.475 607 A N 0.063 122.976 122.820 0.155 0.000 1.933 607 A HA -0.162 4.160 4.320 0.003 0.000 0.218 607 A C 2.106 179.709 177.584 0.031 0.000 1.175 607 A CA 1.677 53.797 52.037 0.138 0.000 0.628 607 A CB -1.216 17.820 19.000 0.059 0.000 0.814 607 A HN 0.474 nan 8.150 nan 0.000 0.444 608 L N 0.191 121.376 121.223 -0.063 0.000 1.994 608 L HA -0.035 4.307 4.340 0.003 0.000 0.208 608 L C 2.424 179.171 176.870 -0.205 0.000 1.071 608 L CA 2.560 57.283 54.840 -0.195 0.000 0.745 608 L CB -1.250 40.619 42.059 -0.318 0.000 0.892 608 L HN 0.287 nan 8.230 nan 0.000 0.431 609 G N -0.906 107.788 108.800 -0.177 0.000 2.469 609 G HA2 -0.343 3.619 3.960 0.003 0.000 0.220 609 G HA3 -0.343 3.619 3.960 0.003 0.000 0.220 609 G C 1.490 176.291 174.900 -0.165 0.000 1.136 609 G CA 0.794 45.784 45.100 -0.183 0.000 0.759 609 G HN 0.671 nan 8.290 nan 0.000 0.562 610 W N 1.531 122.599 121.300 -0.388 0.000 2.354 610 W HA -0.073 4.589 4.660 0.002 0.000 0.315 610 W C 2.575 178.915 176.519 -0.298 0.000 1.206 610 W CA 1.336 58.415 57.345 -0.443 0.000 1.290 610 W CB -0.139 28.794 29.460 -0.878 0.000 1.152 610 W HN 0.180 nan 8.180 nan 0.000 0.489 611 R N 0.246 120.607 120.500 -0.233 0.000 2.120 611 R HA -0.116 4.226 4.340 0.003 0.000 0.234 611 R C 2.437 178.547 176.300 -0.317 0.000 1.123 611 R CA 1.785 57.711 56.100 -0.290 0.000 0.975 611 R CB -0.560 29.658 30.300 -0.137 0.000 0.866 611 R HN 0.072 nan 8.270 nan 0.000 0.446 612 S N 0.412 115.953 115.700 -0.265 0.000 2.355 612 S HA -0.165 4.307 4.470 0.003 0.000 0.222 612 S C 1.627 176.096 174.600 -0.218 0.000 1.031 612 S CA 1.131 59.196 58.200 -0.225 0.000 0.993 612 S CB -0.382 62.694 63.200 -0.207 0.000 0.859 612 S HN 0.422 nan 8.310 nan 0.000 0.453 613 Y N 3.030 123.107 120.300 -0.371 0.000 2.181 613 Y HA -0.076 4.476 4.550 0.003 0.000 0.288 613 Y C 2.141 177.795 175.900 -0.409 0.000 1.146 613 Y CA 1.350 59.234 58.100 -0.360 0.000 1.164 613 Y CB -0.327 37.894 38.460 -0.399 0.000 0.982 613 Y HN 0.008 nan 8.280 nan 0.000 0.515 614 R N 0.229 120.137 120.500 -0.985 0.000 2.075 614 R HA -0.108 4.234 4.340 0.003 0.000 0.226 614 R C 2.266 178.233 176.300 -0.554 0.000 1.114 614 R CA 1.534 57.025 56.100 -1.016 0.000 0.972 614 R CB -0.767 28.877 30.300 -1.094 0.000 0.869 614 R HN 0.532 nan 8.270 nan 0.000 0.437 615 Q N 0.745 120.301 119.800 -0.407 0.000 2.389 615 Q HA -0.033 4.309 4.340 0.003 0.000 0.204 615 Q C 0.089 175.969 176.000 -0.200 0.000 0.944 615 Q CA 1.067 56.716 55.803 -0.257 0.000 0.908 615 Q CB 0.517 29.138 28.738 -0.196 0.000 1.002 615 Q HN 0.270 nan 8.270 nan 0.000 0.493 616 S N -2.261 113.314 115.700 -0.209 0.000 2.885 616 S HA 0.142 4.614 4.470 0.003 0.000 0.238 616 S C -0.168 174.335 174.600 -0.161 0.000 0.766 616 S CA -0.003 58.103 58.200 -0.157 0.000 1.089 616 S CB 0.159 63.284 63.200 -0.125 0.000 1.396 616 S HN 0.154 nan 8.310 nan 0.000 0.509 617 S N 1.533 117.134 115.700 -0.165 0.000 3.614 617 S HA -0.137 4.334 4.470 0.003 0.000 0.360 617 S C 1.184 175.607 174.600 -0.294 0.000 1.023 617 S CA 0.975 59.088 58.200 -0.146 0.000 1.114 617 S CB -2.164 60.930 63.200 -0.176 0.000 0.907 617 S HN 2.504 nan 8.310 nan 0.000 0.470 618 A N -1.045 121.679 122.820 -0.160 0.000 2.816 618 A HA -0.380 3.942 4.320 0.003 0.000 0.270 618 A C 1.222 178.702 177.584 -0.172 0.000 1.413 618 A CA 1.962 53.901 52.037 -0.163 0.000 0.866 618 A CB -2.388 16.514 19.000 -0.163 0.000 1.032 618 A HN 0.850 nan 8.150 nan 0.000 0.642 619 N N -1.162 117.441 118.700 -0.162 0.000 2.207 619 N HA 0.287 5.029 4.740 0.003 0.000 0.182 619 N C 0.673 176.135 175.510 -0.079 0.000 1.020 619 N CA 1.201 54.179 53.050 -0.120 0.000 0.858 619 N CB -0.004 38.416 38.487 -0.112 0.000 0.991 619 N HN 0.698 nan 8.380 nan 0.000 0.427 620 L N 0.284 121.457 121.223 -0.083 0.000 2.256 620 L HA 0.509 4.850 4.340 0.003 0.000 0.261 620 L C -0.718 176.103 176.870 -0.082 0.000 1.022 620 L CA -0.917 53.889 54.840 -0.056 0.000 0.828 620 L CB 1.608 43.640 42.059 -0.045 0.000 1.374 620 L HN -0.064 nan 8.230 nan 0.000 0.436 621 L N 0.977 122.165 121.223 -0.059 0.000 2.276 621 L HA 0.329 4.670 4.340 0.003 0.000 0.286 621 L C -0.938 175.868 176.870 -0.108 0.000 1.024 621 L CA -0.404 54.349 54.840 -0.145 0.000 0.826 621 L CB 1.330 43.315 42.059 -0.124 0.000 1.211 621 L HN 0.666 nan 8.230 nan 0.000 0.422 622 C N 3.719 122.908 119.300 -0.185 0.000 2.328 622 C HA 0.166 4.628 4.460 0.003 0.000 0.446 622 C C 1.604 176.528 174.990 -0.110 0.000 1.090 622 C CA -0.745 58.217 59.018 -0.094 0.000 1.510 622 C CB -1.583 26.093 27.740 -0.106 0.000 1.543 622 C HN 0.742 nan 8.230 nan 0.000 0.533 623 F N 1.698 121.606 119.950 -0.070 0.000 2.192 623 F HA -0.034 4.495 4.527 0.005 0.000 0.301 623 F C 1.615 177.381 175.800 -0.056 0.000 1.079 623 F CA 1.596 59.556 58.000 -0.067 0.000 1.303 623 F CB -0.061 38.888 39.000 -0.085 0.000 1.024 623 F HN 0.581 nan 8.300 nan 0.000 0.494 624 A N -1.744 121.160 122.820 0.140 0.000 2.547 624 A HA 0.523 4.844 4.320 0.003 0.000 0.297 624 A C -2.141 175.521 177.584 0.130 0.000 1.056 624 A CA -1.133 50.959 52.037 0.091 0.000 0.688 624 A CB 0.758 19.845 19.000 0.144 0.000 1.282 624 A HN -0.161 nan 8.150 nan 0.000 0.400 625 P HA -0.136 nan 4.420 nan 0.000 0.223 625 P C 0.545 177.965 177.300 0.200 0.000 1.144 625 P CA 1.835 65.052 63.100 0.195 0.000 0.783 625 P CB 0.257 32.126 31.700 0.281 0.000 0.771 626 D N -2.414 118.145 120.400 0.266 0.000 2.407 626 D HA 0.009 4.650 4.640 0.003 0.000 0.208 626 D C 0.247 176.602 176.300 0.092 0.000 1.083 626 D CA 0.216 54.279 54.000 0.105 0.000 0.844 626 D CB 0.021 40.816 40.800 -0.007 0.000 0.967 626 D HN 0.078 nan 8.370 nan 0.000 0.506 627 L N 1.689 122.973 121.223 0.102 0.000 2.401 627 L HA 0.455 4.797 4.340 0.003 0.000 0.263 627 L C -1.726 175.173 176.870 0.048 0.000 1.004 627 L CA -0.595 54.261 54.840 0.028 0.000 0.881 627 L CB 0.817 42.864 42.059 -0.020 0.000 1.219 627 L HN -0.210 nan 8.230 nan 0.000 0.441 628 I N 5.371 125.955 120.570 0.025 0.000 2.433 628 I HA 0.347 4.519 4.170 0.003 0.000 0.292 628 I C 0.260 176.394 176.117 0.028 0.000 1.001 628 I CA -0.401 60.926 61.300 0.045 0.000 1.119 628 I CB 2.059 40.070 38.000 0.017 0.000 1.289 628 I HN 0.292 nan 8.210 nan 0.000 0.438 629 I N 7.032 127.649 120.570 0.078 0.000 2.278 629 I HA 0.083 4.254 4.170 0.003 0.000 0.300 629 I C 0.640 176.779 176.117 0.036 0.000 1.174 629 I CA 0.063 61.394 61.300 0.051 0.000 1.347 629 I CB -1.574 36.502 38.000 0.126 0.000 1.473 629 I HN 0.674 nan 8.210 nan 0.000 0.595 630 N N 4.801 123.509 118.700 0.013 0.000 2.327 630 N HA 0.029 4.771 4.740 0.003 0.000 0.257 630 N C 0.846 176.363 175.510 0.011 0.000 1.281 630 N CA -0.615 52.439 53.050 0.007 0.000 0.942 630 N CB 1.162 39.649 38.487 -0.000 0.000 1.199 630 N HN 0.441 nan 8.380 nan 0.000 0.532 631 E N -0.188 120.013 120.200 0.002 0.000 2.114 631 E HA -0.280 4.072 4.350 0.003 0.000 0.199 631 E C 1.508 178.108 176.600 0.000 0.000 1.008 631 E CA 1.671 58.069 56.400 -0.002 0.000 0.810 631 E CB 0.110 29.802 29.700 -0.013 0.000 0.739 631 E HN 0.480 nan 8.360 nan 0.000 0.456 632 Q N -0.007 119.793 119.800 0.001 0.000 2.084 632 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 632 Q C 2.213 178.219 176.000 0.010 0.000 0.978 632 Q CA 1.371 57.177 55.803 0.004 0.000 0.844 632 Q CB -0.351 28.390 28.738 0.006 0.000 0.898 632 Q HN 0.329 nan 8.270 nan 0.000 0.426 633 R N -0.364 120.142 120.500 0.009 0.000 2.153 633 R HA 0.053 4.395 4.340 0.003 0.000 0.218 633 R C 2.150 178.464 176.300 0.023 0.000 1.072 633 R CA 0.735 56.839 56.100 0.005 0.000 0.990 633 R CB -0.187 30.102 30.300 -0.019 0.000 0.889 633 R HN 0.120 nan 8.270 nan 0.000 0.452 634 M N 0.362 119.987 119.600 0.041 0.000 2.229 634 M HA -0.098 4.383 4.480 0.003 0.000 0.264 634 M C 1.975 178.324 176.300 0.081 0.000 1.063 634 M CA 1.617 56.970 55.300 0.089 0.000 1.114 634 M CB -0.158 32.504 32.600 0.104 0.000 1.387 634 M HN -0.048 nan 8.290 nan 0.000 0.420 635 T N -0.177 114.396 114.554 0.032 0.000 3.148 635 T HA 0.146 4.498 4.350 0.003 0.000 0.253 635 T C 0.488 175.208 174.700 0.032 0.000 1.134 635 T CA -0.142 61.966 62.100 0.013 0.000 1.051 635 T CB -0.522 68.340 68.868 -0.009 0.000 0.959 635 T HN 0.189 nan 8.240 nan 0.000 0.525 636 L N 1.730 122.979 121.223 0.044 0.000 2.474 636 L HA 0.264 4.606 4.340 0.003 0.000 0.259 636 L C -0.969 175.941 176.870 0.067 0.000 1.232 636 L CA -1.201 53.669 54.840 0.049 0.000 0.821 636 L CB 0.057 42.141 42.059 0.042 0.000 1.108 636 L HN 0.025 nan 8.230 nan 0.000 0.495 637 P HA -0.212 nan 4.420 nan 0.000 0.212 637 P C 1.055 178.421 177.300 0.110 0.000 0.886 637 P CA 1.562 64.714 63.100 0.087 0.000 1.017 637 P CB 0.003 31.756 31.700 0.089 0.000 0.686 638 C N -2.469 116.905 119.300 0.124 0.000 2.576 638 C HA 0.188 4.650 4.460 0.003 0.000 0.267 638 C C 2.533 177.575 174.990 0.086 0.000 1.364 638 C CA -0.160 58.952 59.018 0.156 0.000 1.723 638 C CB -2.035 25.846 27.740 0.235 0.000 1.778 638 C HN 0.312 nan 8.230 nan 0.000 0.572 639 M N 0.174 119.812 119.600 0.064 0.000 2.086 639 M HA -0.167 4.315 4.480 0.003 0.000 0.261 639 M C 1.998 178.314 176.300 0.026 0.000 1.067 639 M CA 1.971 57.282 55.300 0.018 0.000 1.116 639 M CB -0.648 31.971 32.600 0.032 0.000 1.348 639 M HN 0.472 nan 8.290 nan 0.000 0.407 640 Y N 0.538 120.832 120.300 -0.010 0.000 2.224 640 Y HA -0.241 4.310 4.550 0.002 0.000 0.289 640 Y C 1.985 177.879 175.900 -0.010 0.000 1.146 640 Y CA 1.958 60.053 58.100 -0.009 0.000 1.182 640 Y CB -0.400 38.060 38.460 0.000 0.000 0.983 640 Y HN 0.300 nan 8.280 nan 0.000 0.524 641 D N -0.319 120.093 120.400 0.019 0.000 2.218 641 D HA -0.178 4.464 4.640 0.003 0.000 0.204 641 D C 1.795 178.028 176.300 -0.112 0.000 0.976 641 D CA 1.365 55.370 54.000 0.009 0.000 0.853 641 D CB 0.070 40.993 40.800 0.206 0.000 0.939 641 D HN 0.603 nan 8.370 nan 0.000 0.481 642 Q N -0.379 119.244 119.800 -0.295 0.000 2.063 642 Q HA -0.025 4.316 4.340 0.003 0.000 0.194 642 Q C 2.622 178.495 176.000 -0.212 0.000 0.974 642 Q CA 0.778 56.315 55.803 -0.444 0.000 0.827 642 Q CB -0.161 28.205 28.738 -0.619 0.000 0.902 642 Q HN 0.250 nan 8.270 nan 0.000 0.462 643 C N 1.858 121.045 119.300 -0.189 0.000 2.403 643 C HA -0.160 4.302 4.460 0.003 0.000 0.282 643 C C 2.530 177.374 174.990 -0.244 0.000 1.297 643 C CA 0.771 59.714 59.018 -0.126 0.000 1.785 643 C CB -0.893 26.816 27.740 -0.051 0.000 1.963 643 C HN 0.500 nan 8.230 nan 0.000 0.507 644 K N 0.610 120.710 120.400 -0.500 0.000 2.032 644 K HA -0.280 4.042 4.320 0.003 0.000 0.218 644 K C 1.657 178.048 176.600 -0.348 0.000 1.054 644 K CA 2.321 58.229 56.287 -0.631 0.000 0.941 644 K CB -0.403 31.620 32.500 -0.795 0.000 0.720 644 K HN 0.620 nan 8.250 nan 0.000 0.449 645 H N -0.264 118.709 119.070 -0.161 0.000 2.457 645 H HA -0.024 4.534 4.556 0.003 0.000 0.294 645 H C 2.066 177.390 175.328 -0.007 0.000 1.064 645 H CA 1.864 57.869 56.048 -0.071 0.000 1.330 645 H CB -0.020 29.686 29.762 -0.094 0.000 1.395 645 H HN 0.234 nan 8.280 nan 0.000 0.541 646 M N -0.313 119.308 119.600 0.035 0.000 2.123 646 M HA -0.105 4.376 4.480 0.003 0.000 0.263 646 M C 1.926 178.201 176.300 -0.043 0.000 1.069 646 M CA 1.276 56.563 55.300 -0.022 0.000 1.133 646 M CB -0.154 32.391 32.600 -0.091 0.000 1.356 646 M HN 0.204 nan 8.290 nan 0.000 0.415 647 L N -0.984 120.200 121.223 -0.064 0.000 2.079 647 L HA -0.262 4.080 4.340 0.003 0.000 0.210 647 L C 2.582 179.428 176.870 -0.040 0.000 1.081 647 L CA 1.470 56.270 54.840 -0.068 0.000 0.752 647 L CB -0.862 41.162 42.059 -0.059 0.000 0.896 647 L HN 0.306 nan 8.230 nan 0.000 0.433 648 Y N -0.016 120.230 120.300 -0.091 0.000 2.114 648 Y HA -0.315 4.237 4.550 0.003 0.000 0.282 648 Y C 2.536 178.412 175.900 -0.040 0.000 1.165 648 Y CA 2.020 60.083 58.100 -0.061 0.000 1.148 648 Y CB -0.418 38.011 38.460 -0.053 0.000 0.972 648 Y HN -0.049 nan 8.280 nan 0.000 0.504 649 V N -0.756 119.123 119.914 -0.058 0.000 2.407 649 V HA -0.229 3.893 4.120 0.003 0.000 0.248 649 V C 2.465 178.435 176.094 -0.207 0.000 1.055 649 V CA 2.407 64.634 62.300 -0.121 0.000 1.049 649 V CB -0.737 31.139 31.823 0.088 0.000 0.662 649 V HN 0.622 nan 8.190 nan 0.000 0.455 650 S N -0.543 115.051 115.700 -0.176 0.000 2.355 650 S HA -0.211 4.261 4.470 0.003 0.000 0.222 650 S C 2.311 176.795 174.600 -0.193 0.000 1.031 650 S CA 2.259 60.355 58.200 -0.174 0.000 0.993 650 S CB -0.581 62.530 63.200 -0.148 0.000 0.859 650 S HN 0.835 nan 8.310 nan 0.000 0.453 651 S N 0.440 116.019 115.700 -0.202 0.000 2.383 651 S HA -0.153 4.319 4.470 0.003 0.000 0.229 651 S C 1.858 176.327 174.600 -0.219 0.000 1.030 651 S CA 1.843 59.933 58.200 -0.183 0.000 1.002 651 S CB -0.659 62.439 63.200 -0.170 0.000 0.829 651 S HN 0.567 nan 8.310 nan 0.000 0.467 652 E N 1.008 120.995 120.200 -0.356 0.000 2.072 652 E HA 0.038 4.390 4.350 0.003 0.000 0.191 652 E C 1.962 178.391 176.600 -0.286 0.000 0.985 652 E CA 1.131 57.324 56.400 -0.345 0.000 0.801 652 E CB -0.441 28.975 29.700 -0.472 0.000 0.750 652 E HN 0.611 nan 8.360 nan 0.000 0.452 653 L N -0.030 120.987 121.223 -0.343 0.000 2.141 653 L HA -0.163 4.179 4.340 0.003 0.000 0.209 653 L C 2.641 178.943 176.870 -0.946 0.000 1.094 653 L CA 1.350 55.883 54.840 -0.511 0.000 0.763 653 L CB -0.532 41.231 42.059 -0.492 0.000 0.908 653 L HN 0.337 nan 8.230 nan 0.000 0.437 654 H N 0.552 119.102 119.070 -0.866 0.000 2.403 654 H HA -0.110 4.448 4.556 0.003 0.000 0.298 654 H C 2.339 177.482 175.328 -0.309 0.000 1.059 654 H CA 1.216 56.876 56.048 -0.646 0.000 1.363 654 H CB 0.230 29.892 29.762 -0.167 0.000 1.410 654 H HN 0.199 nan 8.280 nan 0.000 0.528 655 R N 0.486 120.873 120.500 -0.189 0.000 2.092 655 R HA -0.043 4.299 4.340 0.003 0.000 0.231 655 R C 2.100 178.292 176.300 -0.181 0.000 1.119 655 R CA 1.015 57.031 56.100 -0.139 0.000 0.970 655 R CB -0.016 30.236 30.300 -0.080 0.000 0.864 655 R HN 0.326 nan 8.270 nan 0.000 0.440 656 L N 1.010 122.111 121.223 -0.203 0.000 2.592 656 L HA 0.076 4.417 4.340 0.003 0.000 0.227 656 L C 0.111 176.895 176.870 -0.144 0.000 1.127 656 L CA 0.009 54.764 54.840 -0.142 0.000 0.884 656 L CB 0.186 42.181 42.059 -0.108 0.000 1.065 656 L HN 0.220 nan 8.230 nan 0.000 0.457 657 Q N 0.630 120.287 119.800 -0.238 0.000 2.443 657 Q HA -0.167 4.175 4.340 0.003 0.000 0.337 657 Q C -0.398 175.601 176.000 -0.002 0.000 1.401 657 Q CA 0.390 56.117 55.803 -0.127 0.000 0.943 657 Q CB -1.771 26.929 28.738 -0.065 0.000 1.177 657 Q HN 0.162 nan 8.270 nan 0.000 0.394 658 V N 1.223 121.114 119.914 -0.038 0.000 2.529 658 V HA 0.087 4.209 4.120 0.003 0.000 0.292 658 V C 1.187 177.536 176.094 0.426 0.000 1.028 658 V CA 0.584 62.989 62.300 0.176 0.000 1.074 658 V CB 1.514 33.463 31.823 0.210 0.000 0.958 658 V HN 0.507 nan 8.190 nan 0.000 0.481 659 S N 3.759 119.653 115.700 0.324 0.000 2.603 659 S HA 0.152 4.624 4.470 0.003 0.000 0.268 659 S C 0.795 175.666 174.600 0.451 0.000 1.317 659 S CA -0.231 58.187 58.200 0.364 0.000 1.012 659 S CB 0.437 63.764 63.200 0.212 0.000 0.926 659 S HN 0.652 nan 8.310 nan 0.000 0.539 660 Y N 2.255 122.756 120.300 0.335 0.000 2.181 660 Y HA -0.088 4.464 4.550 0.003 0.000 0.288 660 Y C 2.204 178.130 175.900 0.043 0.000 1.146 660 Y CA 2.462 60.661 58.100 0.165 0.000 1.164 660 Y CB -0.489 38.108 38.460 0.229 0.000 0.982 660 Y HN 0.892 nan 8.280 nan 0.000 0.515 661 E N -0.192 120.040 120.200 0.053 0.000 2.051 661 E HA -0.222 4.130 4.350 0.003 0.000 0.192 661 E C 2.074 178.627 176.600 -0.077 0.000 0.991 661 E CA 1.526 57.886 56.400 -0.066 0.000 0.799 661 E CB -0.108 29.609 29.700 0.028 0.000 0.748 661 E HN 0.616 nan 8.360 nan 0.000 0.449 662 E N -0.132 120.075 120.200 0.012 0.000 2.118 662 E HA -0.238 4.113 4.350 0.003 0.000 0.195 662 E C 1.906 178.502 176.600 -0.007 0.000 0.992 662 E CA 1.097 57.509 56.400 0.021 0.000 0.804 662 E CB -0.232 29.513 29.700 0.075 0.000 0.741 662 E HN 0.329 nan 8.360 nan 0.000 0.458 663 Y N 1.628 121.813 120.300 -0.192 0.000 2.145 663 Y HA -0.198 4.354 4.550 0.003 0.000 0.286 663 Y C 1.885 177.593 175.900 -0.319 0.000 1.145 663 Y CA 1.353 59.261 58.100 -0.321 0.000 1.148 663 Y CB -0.314 37.548 38.460 -0.996 0.000 0.981 663 Y HN -0.067 nan 8.280 nan 0.000 0.507 664 L N -1.107 119.720 121.223 -0.660 0.000 2.046 664 L HA -0.297 4.045 4.340 0.003 0.000 0.208 664 L C 2.611 179.257 176.870 -0.374 0.000 1.077 664 L CA 1.439 55.895 54.840 -0.640 0.000 0.747 664 L CB -0.924 40.834 42.059 -0.502 0.000 0.896 664 L HN 0.355 nan 8.230 nan 0.000 0.432 665 C N -0.571 118.590 119.300 -0.232 0.000 2.453 665 C HA -0.141 4.320 4.460 0.003 0.000 0.277 665 C C 2.878 177.776 174.990 -0.154 0.000 1.262 665 C CA 0.574 59.517 59.018 -0.124 0.000 1.718 665 C CB -0.615 27.116 27.740 -0.016 0.000 2.031 665 C HN 0.478 nan 8.230 nan 0.000 0.480 666 M N 0.763 120.265 119.600 -0.162 0.000 2.080 666 M HA -0.221 4.261 4.480 0.003 0.000 0.260 666 M C 2.295 178.383 176.300 -0.355 0.000 1.068 666 M CA 1.861 57.036 55.300 -0.209 0.000 1.109 666 M CB -0.558 31.980 32.600 -0.104 0.000 1.342 666 M HN 0.356 nan 8.290 nan 0.000 0.405 667 K N -0.249 119.930 120.400 -0.367 0.000 2.097 667 K HA -0.124 4.198 4.320 0.003 0.000 0.206 667 K C 1.754 178.260 176.600 -0.157 0.000 1.049 667 K CA 1.675 57.749 56.287 -0.355 0.000 0.933 667 K CB -0.020 32.207 32.500 -0.454 0.000 0.717 667 K HN 0.241 nan 8.250 nan 0.000 0.442 668 T N 1.496 115.970 114.554 -0.135 0.000 2.746 668 T HA -0.097 4.255 4.350 0.003 0.000 0.267 668 T C 1.640 176.242 174.700 -0.163 0.000 1.039 668 T CA 1.237 63.246 62.100 -0.152 0.000 1.142 668 T CB -0.107 68.442 68.868 -0.532 0.000 0.866 668 T HN 0.167 nan 8.240 nan 0.000 0.444 669 L N 0.286 121.429 121.223 -0.133 0.000 2.191 669 L HA -0.052 4.290 4.340 0.003 0.000 0.212 669 L C 2.255 179.107 176.870 -0.030 0.000 1.103 669 L CA 0.462 55.285 54.840 -0.028 0.000 0.769 669 L CB -0.438 41.656 42.059 0.059 0.000 0.908 669 L HN 0.215 nan 8.230 nan 0.000 0.438 670 L N -0.654 120.499 121.223 -0.116 0.000 2.141 670 L HA -0.174 4.168 4.340 0.003 0.000 0.209 670 L C 2.237 179.117 176.870 0.017 0.000 1.094 670 L CA 1.362 56.128 54.840 -0.123 0.000 0.763 670 L CB -0.639 41.261 42.059 -0.266 0.000 0.908 670 L HN 0.181 nan 8.230 nan 0.000 0.437 671 L N -0.852 120.412 121.223 0.068 0.000 2.141 671 L HA -0.104 4.238 4.340 0.003 0.000 0.209 671 L C 1.416 178.416 176.870 0.216 0.000 1.094 671 L CA 1.730 56.656 54.840 0.143 0.000 0.763 671 L CB -0.240 41.859 42.059 0.066 0.000 0.908 671 L HN 0.191 nan 8.230 nan 0.000 0.437 672 L N -0.546 120.792 121.223 0.192 0.000 2.984 672 L HA 0.246 4.588 4.340 0.003 0.000 0.246 672 L C 1.542 178.610 176.870 0.330 0.000 1.268 672 L CA 0.438 55.487 54.840 0.348 0.000 1.054 672 L CB -0.481 41.598 42.059 0.033 0.000 1.393 672 L HN 0.258 nan 8.230 nan 0.000 0.532 673 S N -1.896 113.947 115.700 0.239 0.000 2.503 673 S HA 0.099 4.571 4.470 0.003 0.000 0.217 673 S C 0.739 175.538 174.600 0.331 0.000 0.999 673 S CA -0.116 58.210 58.200 0.211 0.000 0.914 673 S CB 0.150 63.380 63.200 0.051 0.000 0.782 673 S HN 0.350 nan 8.310 nan 0.000 0.520 674 S N 1.308 117.202 115.700 0.322 0.000 2.677 674 S HA 0.724 5.195 4.470 0.003 0.000 0.283 674 S C -0.609 174.104 174.600 0.188 0.000 1.159 674 S CA -0.595 57.779 58.200 0.290 0.000 1.001 674 S CB 1.455 64.890 63.200 0.391 0.000 1.032 674 S HN 0.778 nan 8.310 nan 0.000 0.487 675 V N -0.969 118.974 119.914 0.049 0.000 3.113 675 V HA 0.830 4.952 4.120 0.003 0.000 0.316 675 V C -3.148 172.930 176.094 -0.026 0.000 1.125 675 V CA -3.124 59.083 62.300 -0.156 0.000 1.026 675 V CB 0.898 32.498 31.823 -0.373 0.000 1.080 675 V HN 0.580 nan 8.190 nan 0.000 0.444 676 P HA 0.187 nan 4.420 nan 0.000 0.273 676 P C 0.205 177.487 177.300 -0.030 0.000 1.250 676 P CA -0.316 62.785 63.100 0.001 0.000 0.793 676 P CB 0.452 32.109 31.700 -0.073 0.000 1.011 677 K N 0.932 121.321 120.400 -0.018 0.000 2.555 677 K HA -0.072 4.249 4.320 0.003 0.000 0.193 677 K C -0.345 176.231 176.600 -0.039 0.000 1.032 677 K CA 1.125 57.394 56.287 -0.031 0.000 1.004 677 K CB -0.110 32.373 32.500 -0.028 0.000 0.804 677 K HN 0.357 nan 8.250 nan 0.000 0.496 678 D N 0.087 120.456 120.400 -0.051 0.000 2.650 678 D HA 0.143 4.785 4.640 0.003 0.000 0.265 678 D C 0.530 176.784 176.300 -0.077 0.000 1.339 678 D CA 0.322 54.289 54.000 -0.055 0.000 0.816 678 D CB 0.766 41.536 40.800 -0.051 0.000 1.091 678 D HN 0.329 nan 8.370 nan 0.000 0.483 679 G N 0.819 109.560 108.800 -0.098 0.000 2.645 679 G HA2 -0.254 3.707 3.960 0.003 0.000 0.246 679 G HA3 -0.254 3.707 3.960 0.003 0.000 0.246 679 G C -0.335 174.456 174.900 -0.182 0.000 1.322 679 G CA -0.321 44.694 45.100 -0.142 0.000 0.898 679 G HN 0.231 nan 8.290 nan 0.000 0.573 680 L N -0.933 120.166 121.223 -0.207 0.000 2.260 680 L HA 0.579 4.921 4.340 0.003 0.000 0.265 680 L C 1.591 178.377 176.870 -0.139 0.000 1.015 680 L CA -1.008 53.710 54.840 -0.203 0.000 0.826 680 L CB 1.379 43.273 42.059 -0.275 0.000 1.373 680 L HN 0.647 nan 8.230 nan 0.000 0.450 681 K N -0.614 119.706 120.400 -0.134 0.000 2.486 681 K HA 0.105 4.427 4.320 0.003 0.000 0.194 681 K C 0.193 176.740 176.600 -0.088 0.000 1.033 681 K CA 0.451 56.645 56.287 -0.154 0.000 1.004 681 K CB 0.166 32.474 32.500 -0.320 0.000 0.798 681 K HN 0.386 nan 8.250 nan 0.000 0.495 682 S N 0.618 116.291 115.700 -0.045 0.000 2.901 682 S HA 0.109 4.581 4.470 0.003 0.000 0.248 682 S C 0.658 175.281 174.600 0.037 0.000 1.021 682 S CA -0.424 57.776 58.200 0.000 0.000 1.090 682 S CB 0.546 63.759 63.200 0.022 0.000 1.039 682 S HN 0.140 nan 8.310 nan 0.000 0.514 683 Q N 2.173 121.979 119.800 0.010 0.000 2.062 683 Q HA -0.231 4.111 4.340 0.003 0.000 0.209 683 Q C 1.513 177.585 176.000 0.120 0.000 0.996 683 Q CA 1.966 57.804 55.803 0.059 0.000 0.859 683 Q CB -0.215 28.524 28.738 0.002 0.000 0.920 683 Q HN 0.710 nan 8.270 nan 0.000 0.415 684 E N 0.352 120.588 120.200 0.060 0.000 2.086 684 E HA -0.207 4.144 4.350 0.003 0.000 0.200 684 E C 2.146 178.780 176.600 0.056 0.000 1.012 684 E CA 1.025 57.454 56.400 0.049 0.000 0.812 684 E CB -0.301 29.412 29.700 0.022 0.000 0.743 684 E HN 0.283 nan 8.360 nan 0.000 0.453 685 L N 0.143 121.403 121.223 0.061 0.000 2.109 685 L HA -0.124 4.218 4.340 0.003 0.000 0.207 685 L C 2.350 179.265 176.870 0.074 0.000 1.086 685 L CA 0.851 55.719 54.840 0.048 0.000 0.760 685 L CB -0.163 41.918 42.059 0.036 0.000 0.910 685 L HN 0.125 nan 8.230 nan 0.000 0.437 686 F N 1.520 121.460 119.950 -0.016 0.000 2.046 686 F HA -0.321 4.208 4.527 0.003 0.000 0.297 686 F C 2.173 177.983 175.800 0.017 0.000 1.123 686 F CA 2.212 60.212 58.000 -0.000 0.000 1.199 686 F CB -0.386 38.606 39.000 -0.013 0.000 0.972 686 F HN 0.174 nan 8.300 nan 0.000 0.474 687 D N 0.181 120.625 120.400 0.074 0.000 2.190 687 D HA -0.195 4.446 4.640 0.003 0.000 0.200 687 D C 2.232 178.477 176.300 -0.092 0.000 0.992 687 D CA 1.299 55.282 54.000 -0.029 0.000 0.854 687 D CB -0.492 40.353 40.800 0.075 0.000 0.936 687 D HN 0.461 nan 8.370 nan 0.000 0.462 688 E N 0.236 120.400 120.200 -0.060 0.000 2.072 688 E HA -0.094 4.258 4.350 0.003 0.000 0.191 688 E C 2.349 178.880 176.600 -0.115 0.000 0.985 688 E CA 0.379 56.739 56.400 -0.066 0.000 0.801 688 E CB -0.006 29.670 29.700 -0.040 0.000 0.750 688 E HN 0.341 nan 8.360 nan 0.000 0.452 689 I N 0.192 120.680 120.570 -0.138 0.000 2.252 689 I HA -0.233 3.939 4.170 0.003 0.000 0.245 689 I C 2.841 178.885 176.117 -0.123 0.000 1.102 689 I CA 0.803 62.023 61.300 -0.134 0.000 1.385 689 I CB -0.276 37.692 38.000 -0.052 0.000 1.064 689 I HN 0.014 nan 8.210 nan 0.000 0.414 690 R N 0.723 121.082 120.500 -0.234 0.000 2.073 690 R HA -0.229 4.113 4.340 0.003 0.000 0.234 690 R C 2.353 178.637 176.300 -0.025 0.000 1.134 690 R CA 1.784 57.785 56.100 -0.165 0.000 0.952 690 R CB -0.217 29.850 30.300 -0.388 0.000 0.850 690 R HN 0.130 nan 8.270 nan 0.000 0.433 691 M N 0.270 119.837 119.600 -0.055 0.000 2.159 691 M HA -0.100 4.382 4.480 0.003 0.000 0.263 691 M C 1.728 178.011 176.300 -0.029 0.000 1.063 691 M CA 1.882 57.184 55.300 0.003 0.000 1.110 691 M CB -0.282 32.313 32.600 -0.009 0.000 1.374 691 M HN 0.087 nan 8.290 nan 0.000 0.411 692 T N -0.483 113.989 114.554 -0.136 0.000 2.746 692 T HA -0.155 4.197 4.350 0.003 0.000 0.267 692 T C 1.295 175.813 174.700 -0.303 0.000 1.039 692 T CA 1.678 63.618 62.100 -0.266 0.000 1.142 692 T CB -0.439 68.159 68.868 -0.449 0.000 0.866 692 T HN 0.407 nan 8.240 nan 0.000 0.444 693 Y N 0.369 120.661 120.300 -0.012 0.000 2.475 693 Y HA 0.291 4.843 4.550 0.003 0.000 0.289 693 Y C 2.033 177.966 175.900 0.055 0.000 1.121 693 Y CA -0.547 57.553 58.100 0.001 0.000 1.257 693 Y CB -0.466 37.980 38.460 -0.023 0.000 1.026 693 Y HN 0.217 nan 8.280 nan 0.000 0.555 694 I N -0.187 120.516 120.570 0.222 0.000 2.252 694 I HA -0.295 3.877 4.170 0.003 0.000 0.245 694 I C 2.104 178.346 176.117 0.209 0.000 1.102 694 I CA 1.409 62.887 61.300 0.296 0.000 1.385 694 I CB -0.255 37.977 38.000 0.386 0.000 1.064 694 I HN 0.120 nan 8.210 nan 0.000 0.414 695 K N 0.358 120.814 120.400 0.093 0.000 2.057 695 K HA -0.226 4.096 4.320 0.003 0.000 0.207 695 K C 2.061 178.664 176.600 0.005 0.000 1.049 695 K CA 1.331 57.623 56.287 0.008 0.000 0.931 695 K CB -0.131 32.353 32.500 -0.028 0.000 0.714 695 K HN 0.070 nan 8.250 nan 0.000 0.440 696 E N 1.318 121.537 120.200 0.032 0.000 2.085 696 E HA -0.193 4.159 4.350 0.003 0.000 0.194 696 E C 1.769 178.405 176.600 0.061 0.000 0.994 696 E CA 0.825 57.254 56.400 0.049 0.000 0.801 696 E CB -0.198 29.579 29.700 0.129 0.000 0.743 696 E HN 0.125 nan 8.360 nan 0.000 0.453 697 L N -0.245 121.040 121.223 0.103 0.000 2.046 697 L HA -0.007 4.335 4.340 0.003 0.000 0.208 697 L C 2.137 179.064 176.870 0.095 0.000 1.077 697 L CA 2.477 57.379 54.840 0.103 0.000 0.747 697 L CB -1.098 41.044 42.059 0.138 0.000 0.896 697 L HN 0.204 nan 8.230 nan 0.000 0.432 698 G N -0.751 108.082 108.800 0.055 0.000 2.422 698 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 698 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 698 G C 1.648 176.473 174.900 -0.126 0.000 1.146 698 G CA 0.849 45.870 45.100 -0.132 0.000 0.769 698 G HN 0.464 nan 8.290 nan 0.000 0.547 699 K N 0.575 120.932 120.400 -0.072 0.000 2.148 699 K HA 0.142 4.464 4.320 0.003 0.000 0.204 699 K C 2.888 179.469 176.600 -0.032 0.000 1.050 699 K CA 0.847 57.099 56.287 -0.058 0.000 0.942 699 K CB -0.138 32.341 32.500 -0.035 0.000 0.724 699 K HN 0.263 nan 8.250 nan 0.000 0.446 700 A N 1.545 124.360 122.820 -0.009 0.000 1.898 700 A HA -0.116 4.205 4.320 0.003 0.000 0.216 700 A C 2.122 179.710 177.584 0.007 0.000 1.181 700 A CA 1.149 53.191 52.037 0.009 0.000 0.620 700 A CB -0.537 18.475 19.000 0.020 0.000 0.819 700 A HN 0.147 nan 8.150 nan 0.000 0.442 701 I N -0.362 120.207 120.570 -0.003 0.000 2.179 701 I HA -0.221 3.951 4.170 0.003 0.000 0.242 701 I C 2.334 178.425 176.117 -0.042 0.000 1.088 701 I CA 1.210 62.503 61.300 -0.011 0.000 1.357 701 I CB -0.350 37.642 38.000 -0.014 0.000 1.051 701 I HN 0.152 nan 8.210 nan 0.000 0.409 702 V N 0.875 120.742 119.914 -0.078 0.000 2.358 702 V HA -0.293 3.828 4.120 0.003 0.000 0.246 702 V C 2.521 178.591 176.094 -0.039 0.000 1.047 702 V CA 1.841 64.093 62.300 -0.081 0.000 1.035 702 V CB -0.687 31.073 31.823 -0.106 0.000 0.658 702 V HN 0.402 nan 8.190 nan 0.000 0.452 703 K N 0.382 120.768 120.400 -0.024 0.000 2.057 703 K HA -0.240 4.082 4.320 0.003 0.000 0.207 703 K C 2.388 178.993 176.600 0.009 0.000 1.049 703 K CA 1.778 58.063 56.287 -0.004 0.000 0.931 703 K CB -0.215 32.290 32.500 0.007 0.000 0.714 703 K HN 0.309 nan 8.250 nan 0.000 0.440 704 R N 0.972 121.481 120.500 0.015 0.000 2.200 704 R HA -0.134 4.208 4.340 0.003 0.000 0.234 704 R C -0.011 176.300 176.300 0.018 0.000 1.127 704 R CA 1.516 57.633 56.100 0.028 0.000 0.989 704 R CB 0.080 30.403 30.300 0.039 0.000 0.869 704 R HN 0.414 nan 8.270 nan 0.000 0.459 705 E N -3.378 116.825 120.200 0.005 0.000 2.445 705 E HA 0.364 4.716 4.350 0.003 0.000 0.273 705 E C -0.124 176.473 176.600 -0.004 0.000 0.961 705 E CA -0.611 55.790 56.400 0.002 0.000 0.807 705 E CB 1.264 30.965 29.700 0.001 0.000 1.362 705 E HN 0.001 nan 8.360 nan 0.000 0.453 706 G N 0.372 109.171 108.800 -0.002 0.000 2.724 706 G HA2 -0.030 3.932 3.960 0.003 0.000 0.205 706 G HA3 -0.030 3.932 3.960 0.003 0.000 0.205 706 G C 0.104 175.003 174.900 -0.003 0.000 1.112 706 G CA -0.006 45.093 45.100 -0.003 0.000 0.793 706 G HN 0.585 nan 8.290 nan 0.000 0.526 707 N N 0.979 119.679 118.700 0.000 0.000 2.399 707 N HA 0.305 5.047 4.740 0.003 0.000 0.259 707 N C 0.527 176.037 175.510 0.000 0.000 1.160 707 N CA -0.008 53.044 53.050 0.005 0.000 0.946 707 N CB 1.638 40.131 38.487 0.010 0.000 1.156 707 N HN -0.129 nan 8.380 nan 0.000 0.489 708 S N 1.100 116.801 115.700 0.002 0.000 2.603 708 S HA -0.043 4.429 4.470 0.003 0.000 0.220 708 S C 1.444 176.062 174.600 0.029 0.000 0.967 708 S CA -0.150 58.047 58.200 -0.005 0.000 0.920 708 S CB -0.191 63.008 63.200 -0.001 0.000 0.773 708 S HN 0.624 nan 8.310 nan 0.000 0.529 709 S N 2.189 117.911 115.700 0.037 0.000 2.369 709 S HA -0.167 4.304 4.470 0.003 0.000 0.225 709 S C 1.349 175.997 174.600 0.079 0.000 1.043 709 S CA 1.229 59.463 58.200 0.057 0.000 1.074 709 S CB -0.192 63.033 63.200 0.042 0.000 0.962 709 S HN 0.577 nan 8.310 nan 0.000 0.433 710 Q N 0.450 120.287 119.800 0.061 0.000 2.268 710 Q HA 0.305 4.647 4.340 0.003 0.000 0.289 710 Q C 0.675 176.713 176.000 0.063 0.000 0.893 710 Q CA -0.273 55.578 55.803 0.081 0.000 1.057 710 Q CB -0.026 28.752 28.738 0.067 0.000 1.173 710 Q HN 0.510 nan 8.270 nan 0.000 0.449 711 N N -0.635 118.071 118.700 0.011 0.000 2.171 711 N HA -0.130 4.612 4.740 0.003 0.000 0.184 711 N C 0.878 176.313 175.510 -0.125 0.000 1.021 711 N CA 0.926 53.902 53.050 -0.124 0.000 0.854 711 N CB 0.146 38.458 38.487 -0.292 0.000 0.994 711 N HN 0.402 nan 8.380 nan 0.000 0.426 712 W N 1.182 122.534 121.300 0.087 0.000 2.467 712 W HA -0.036 4.626 4.660 0.003 0.000 0.275 712 W C 2.509 179.150 176.519 0.203 0.000 1.239 712 W CA 0.107 57.536 57.345 0.140 0.000 1.266 712 W CB -0.015 29.492 29.460 0.079 0.000 1.112 712 W HN 0.142 nan 8.180 nan 0.000 0.576 713 Q N 0.974 120.972 119.800 0.331 0.000 2.079 713 Q HA -0.155 4.187 4.340 0.003 0.000 0.200 713 Q C 2.205 178.360 176.000 0.258 0.000 0.974 713 Q CA 1.674 57.635 55.803 0.264 0.000 0.840 713 Q CB -0.323 28.515 28.738 0.167 0.000 0.898 713 Q HN 0.226 nan 8.270 nan 0.000 0.430 714 R N -1.198 119.414 120.500 0.186 0.000 2.092 714 R HA -0.106 4.236 4.340 0.003 0.000 0.231 714 R C 1.987 178.375 176.300 0.146 0.000 1.119 714 R CA 1.184 57.360 56.100 0.127 0.000 0.970 714 R CB -0.441 29.904 30.300 0.074 0.000 0.864 714 R HN 0.350 nan 8.270 nan 0.000 0.440 715 F N 0.349 120.331 119.950 0.054 0.000 2.171 715 F HA -0.235 4.294 4.527 0.003 0.000 0.300 715 F C 1.867 177.749 175.800 0.136 0.000 1.090 715 F CA 1.436 59.461 58.000 0.041 0.000 1.293 715 F CB -0.469 38.554 39.000 0.040 0.000 1.013 715 F HN 0.095 nan 8.300 nan 0.000 0.486 716 Y N 1.149 121.548 120.300 0.164 0.000 2.200 716 Y HA -0.213 4.339 4.550 0.003 0.000 0.290 716 Y C 2.406 178.315 175.900 0.015 0.000 1.137 716 Y CA 2.099 60.255 58.100 0.094 0.000 1.163 716 Y CB -0.805 37.702 38.460 0.077 0.000 0.988 716 Y HN 0.205 nan 8.280 nan 0.000 0.518 717 Q N -0.038 119.704 119.800 -0.097 0.000 2.020 717 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 717 Q C 2.362 178.243 176.000 -0.199 0.000 0.982 717 Q CA 2.125 57.821 55.803 -0.178 0.000 0.838 717 Q CB -0.389 28.331 28.738 -0.030 0.000 0.899 717 Q HN 0.487 nan 8.270 nan 0.000 0.423 718 L N 0.587 121.703 121.223 -0.177 0.000 2.012 718 L HA -0.203 4.139 4.340 0.003 0.000 0.210 718 L C 2.793 179.466 176.870 -0.329 0.000 1.073 718 L CA 1.735 56.454 54.840 -0.201 0.000 0.748 718 L CB -1.246 40.700 42.059 -0.187 0.000 0.891 718 L HN 0.440 nan 8.230 nan 0.000 0.431 719 T N -2.722 111.502 114.554 -0.551 0.000 2.867 719 T HA -0.207 4.145 4.350 0.003 0.000 0.268 719 T C 1.822 176.350 174.700 -0.287 0.000 1.057 719 T CA 1.195 62.845 62.100 -0.750 0.000 1.136 719 T CB -0.156 67.987 68.868 -1.209 0.000 0.874 719 T HN 0.046 nan 8.240 nan 0.000 0.466 720 K N 1.028 121.325 120.400 -0.172 0.000 2.097 720 K HA 0.200 4.522 4.320 0.003 0.000 0.205 720 K C 2.154 178.735 176.600 -0.031 0.000 1.050 720 K CA 0.764 57.010 56.287 -0.069 0.000 0.938 720 K CB -0.774 31.500 32.500 -0.377 0.000 0.718 720 K HN 0.396 nan 8.250 nan 0.000 0.442 721 L N 0.366 121.549 121.223 -0.068 0.000 2.046 721 L HA -0.175 4.167 4.340 0.003 0.000 0.208 721 L C 1.980 178.854 176.870 0.008 0.000 1.077 721 L CA 1.336 56.180 54.840 0.007 0.000 0.747 721 L CB -0.237 41.828 42.059 0.009 0.000 0.896 721 L HN 0.267 nan 8.230 nan 0.000 0.432 722 L N -0.355 120.828 121.223 -0.068 0.000 2.012 722 L HA -0.304 4.038 4.340 0.003 0.000 0.210 722 L C 2.229 179.075 176.870 -0.039 0.000 1.073 722 L CA 1.628 56.409 54.840 -0.100 0.000 0.748 722 L CB -0.790 41.237 42.059 -0.055 0.000 0.891 722 L HN 0.297 nan 8.230 nan 0.000 0.431 723 D N -0.276 120.167 120.400 0.072 0.000 2.123 723 D HA -0.167 4.474 4.640 0.003 0.000 0.196 723 D C 2.378 178.756 176.300 0.130 0.000 0.992 723 D CA 1.697 55.786 54.000 0.148 0.000 0.833 723 D CB -0.169 40.736 40.800 0.175 0.000 0.954 723 D HN 0.360 nan 8.370 nan 0.000 0.455 724 S N -0.424 115.337 115.700 0.102 0.000 2.447 724 S HA -0.108 4.364 4.470 0.003 0.000 0.233 724 S C 1.892 176.546 174.600 0.090 0.000 1.006 724 S CA 0.509 58.778 58.200 0.115 0.000 0.957 724 S CB -0.182 63.126 63.200 0.180 0.000 0.773 724 S HN 0.064 nan 8.310 nan 0.000 0.507 725 M N 1.815 121.430 119.600 0.025 0.000 2.149 725 M HA -0.075 4.407 4.480 0.003 0.000 0.261 725 M C 2.056 178.324 176.300 -0.052 0.000 1.064 725 M CA 1.461 56.742 55.300 -0.031 0.000 1.102 725 M CB -1.641 30.863 32.600 -0.159 0.000 1.369 725 M HN 0.436 nan 8.290 nan 0.000 0.408 726 H N 0.171 119.255 119.070 0.024 0.000 2.352 726 H HA -0.159 4.399 4.556 0.003 0.000 0.299 726 H C 2.059 177.388 175.328 0.001 0.000 1.097 726 H CA 1.889 57.950 56.048 0.021 0.000 1.311 726 H CB -0.393 29.391 29.762 0.036 0.000 1.377 726 H HN 0.571 nan 8.280 nan 0.000 0.504 727 E N 1.442 121.715 120.200 0.121 0.000 2.150 727 E HA -0.108 4.244 4.350 0.003 0.000 0.193 727 E C 2.283 178.867 176.600 -0.027 0.000 0.985 727 E CA 1.541 57.963 56.400 0.037 0.000 0.814 727 E CB -0.207 29.503 29.700 0.016 0.000 0.752 727 E HN 0.304 nan 8.360 nan 0.000 0.466 728 V N -0.300 119.599 119.914 -0.023 0.000 2.649 728 V HA -0.085 4.037 4.120 0.003 0.000 0.248 728 V C 2.241 178.271 176.094 -0.107 0.000 1.054 728 V CA 1.096 63.370 62.300 -0.043 0.000 1.073 728 V CB 0.057 31.913 31.823 0.055 0.000 0.699 728 V HN 0.158 nan 8.190 nan 0.000 0.463 729 V N 0.933 120.795 119.914 -0.087 0.000 2.295 729 V HA -0.272 3.850 4.120 0.003 0.000 0.246 729 V C 2.701 178.676 176.094 -0.197 0.000 1.049 729 V CA 2.665 64.871 62.300 -0.155 0.000 1.024 729 V CB -0.776 30.980 31.823 -0.111 0.000 0.648 729 V HN 0.774 nan 8.190 nan 0.000 0.447 730 E N 0.236 120.367 120.200 -0.115 0.000 2.070 730 E HA -0.276 4.075 4.350 0.003 0.000 0.197 730 E C 2.139 178.632 176.600 -0.178 0.000 1.004 730 E CA 1.758 58.093 56.400 -0.108 0.000 0.805 730 E CB -0.122 29.564 29.700 -0.024 0.000 0.744 730 E HN 0.600 nan 8.360 nan 0.000 0.451 731 N N 0.356 118.910 118.700 -0.244 0.000 2.084 731 N HA -0.145 4.597 4.740 0.003 0.000 0.190 731 N C 2.113 177.437 175.510 -0.309 0.000 1.030 731 N CA 1.029 53.856 53.050 -0.371 0.000 0.849 731 N CB -0.263 37.697 38.487 -0.879 0.000 1.012 731 N HN 0.241 nan 8.380 nan 0.000 0.423 732 L N 0.405 121.443 121.223 -0.308 0.000 2.083 732 L HA -0.153 4.189 4.340 0.003 0.000 0.209 732 L C 2.236 178.960 176.870 -0.243 0.000 1.083 732 L CA 0.612 55.319 54.840 -0.222 0.000 0.752 732 L CB -0.302 41.626 42.059 -0.220 0.000 0.899 732 L HN 0.115 nan 8.230 nan 0.000 0.433 733 L N -0.041 120.955 121.223 -0.379 0.000 2.072 733 L HA -0.138 4.204 4.340 0.003 0.000 0.205 733 L C 2.327 178.768 176.870 -0.716 0.000 1.079 733 L CA 1.573 56.009 54.840 -0.672 0.000 0.752 733 L CB -0.860 40.751 42.059 -0.747 0.000 0.906 733 L HN 0.246 nan 8.230 nan 0.000 0.436 734 N N -1.401 117.109 118.700 -0.318 0.000 2.149 734 N HA -0.262 4.480 4.740 0.003 0.000 0.188 734 N C 1.791 177.269 175.510 -0.053 0.000 1.019 734 N CA 1.304 54.294 53.050 -0.101 0.000 0.857 734 N CB -0.373 38.095 38.487 -0.032 0.000 0.997 734 N HN 0.345 nan 8.380 nan 0.000 0.426 735 Y N 0.500 120.719 120.300 -0.134 0.000 2.509 735 Y HA -0.055 4.496 4.550 0.002 0.000 0.293 735 Y C 2.483 178.389 175.900 0.011 0.000 1.133 735 Y CA 0.179 58.255 58.100 -0.039 0.000 1.283 735 Y CB -0.353 38.080 38.460 -0.046 0.000 1.001 735 Y HN 0.123 nan 8.280 nan 0.000 0.555 736 C N -0.861 118.487 119.300 0.081 0.000 2.492 736 C HA -0.055 4.407 4.460 0.003 0.000 0.279 736 C C 2.512 177.633 174.990 0.219 0.000 1.335 736 C CA 0.466 59.580 59.018 0.160 0.000 1.734 736 C CB -1.581 26.137 27.740 -0.036 0.000 2.027 736 C HN 0.430 nan 8.230 nan 0.000 0.496 737 F N 1.282 121.324 119.950 0.152 0.000 2.128 737 F HA 0.011 4.540 4.527 0.002 0.000 0.295 737 F C 2.573 178.449 175.800 0.127 0.000 1.100 737 F CA 1.519 59.588 58.000 0.114 0.000 1.260 737 F CB -1.549 37.489 39.000 0.064 0.000 1.009 737 F HN 0.300 nan 8.300 nan 0.000 0.476 738 Q N 0.147 120.097 119.800 0.249 0.000 2.181 738 Q HA -0.181 4.161 4.340 0.003 0.000 0.205 738 Q C 1.695 177.769 176.000 0.123 0.000 0.980 738 Q CA 2.368 58.238 55.803 0.111 0.000 0.862 738 Q CB -0.126 28.585 28.738 -0.045 0.000 0.905 738 Q HN 0.419 nan 8.270 nan 0.000 0.429 739 T N 0.052 114.738 114.554 0.220 0.000 2.894 739 T HA -0.076 4.276 4.350 0.003 0.000 0.258 739 T C 1.252 176.130 174.700 0.295 0.000 1.043 739 T CA 0.800 63.079 62.100 0.298 0.000 1.141 739 T CB -0.457 68.698 68.868 0.479 0.000 0.873 739 T HN 0.334 nan 8.240 nan 0.000 0.449 740 F N 2.310 122.285 119.950 0.042 0.000 2.126 740 F HA 0.062 4.591 4.527 0.003 0.000 0.299 740 F C 0.810 176.546 175.800 -0.106 0.000 1.096 740 F CA 0.970 58.779 58.000 -0.318 0.000 1.255 740 F CB -0.481 38.179 39.000 -0.567 0.000 0.997 740 F HN 0.025 nan 8.300 nan 0.000 0.479 741 L N 1.502 122.702 121.223 -0.039 0.000 2.536 741 L HA 0.239 4.580 4.340 0.003 0.000 0.242 741 L C -0.964 175.872 176.870 -0.058 0.000 1.280 741 L CA -0.021 54.749 54.840 -0.117 0.000 1.221 741 L CB -0.387 41.679 42.059 0.012 0.000 1.449 741 L HN 0.076 nan 8.230 nan 0.000 0.405 742 D N 0.636 120.989 120.400 -0.077 0.000 2.914 742 D HA 0.002 4.644 4.640 0.003 0.000 0.236 742 D C 0.744 177.030 176.300 -0.022 0.000 1.405 742 D CA -0.158 53.827 54.000 -0.025 0.000 0.900 742 D CB 0.710 41.525 40.800 0.025 0.000 1.518 742 D HN -0.140 nan 8.370 nan 0.000 0.548 743 K N 0.012 120.379 120.400 -0.055 0.000 2.280 743 K HA -0.036 4.286 4.320 0.003 0.000 0.202 743 K C 1.423 178.007 176.600 -0.028 0.000 1.047 743 K CA 1.187 57.447 56.287 -0.046 0.000 0.942 743 K CB -0.237 32.226 32.500 -0.061 0.000 0.739 743 K HN 0.475 nan 8.250 nan 0.000 0.457 744 T N 0.540 115.081 114.554 -0.022 0.000 2.759 744 T HA -0.132 4.220 4.350 0.003 0.000 0.269 744 T C 1.926 176.621 174.700 -0.009 0.000 1.042 744 T CA 1.239 63.327 62.100 -0.019 0.000 1.140 744 T CB -0.058 68.803 68.868 -0.011 0.000 0.864 744 T HN 0.189 nan 8.240 nan 0.000 0.455 745 M N 0.888 120.502 119.600 0.024 0.000 2.419 745 M HA 0.078 4.560 4.480 0.003 0.000 0.264 745 M C 0.306 176.646 176.300 0.066 0.000 1.082 745 M CA 0.263 55.602 55.300 0.065 0.000 1.119 745 M CB -0.206 32.466 32.600 0.119 0.000 1.398 745 M HN 0.041 nan 8.290 nan 0.000 0.453 746 S N 1.452 117.172 115.700 0.034 0.000 3.386 746 S HA -0.150 4.322 4.470 0.003 0.000 0.403 746 S C -0.385 174.326 174.600 0.185 0.000 0.893 746 S CA 0.334 58.538 58.200 0.008 0.000 1.336 746 S CB -1.370 61.711 63.200 -0.198 0.000 0.925 746 S HN 0.446 nan 8.310 nan 0.000 0.589 747 I N 1.916 122.663 120.570 0.294 0.000 2.517 747 I HA 0.196 4.368 4.170 0.003 0.000 0.280 747 I C 0.385 176.754 176.117 0.420 0.000 1.061 747 I CA -0.454 61.092 61.300 0.410 0.000 1.091 747 I CB 1.382 39.600 38.000 0.363 0.000 1.205 747 I HN 0.329 nan 8.210 nan 0.000 0.459 748 E N 4.936 125.359 120.200 0.371 0.000 2.398 748 E HA 0.319 4.671 4.350 0.003 0.000 0.263 748 E C -1.290 175.488 176.600 0.296 0.000 1.046 748 E CA 0.154 56.765 56.400 0.352 0.000 0.908 748 E CB 1.023 30.882 29.700 0.266 0.000 0.963 748 E HN 0.218 nan 8.360 nan 0.000 0.431 749 F N 2.091 122.164 119.950 0.204 0.000 2.540 749 F HA 0.311 4.840 4.527 0.003 0.000 0.317 749 F C -1.830 174.052 175.800 0.137 0.000 1.104 749 F CA -2.395 55.719 58.000 0.191 0.000 0.913 749 F CB 1.362 40.536 39.000 0.291 0.000 1.170 749 F HN 0.303 nan 8.300 nan 0.000 0.450 750 P HA 0.075 nan 4.420 nan 0.000 0.275 750 P C 0.327 177.709 177.300 0.137 0.000 1.270 750 P CA -0.040 63.143 63.100 0.139 0.000 0.791 750 P CB 1.120 32.867 31.700 0.078 0.000 1.089 751 E N -0.197 120.058 120.200 0.092 0.000 2.038 751 E HA -0.205 4.147 4.350 0.003 0.000 0.195 751 E C 1.979 178.599 176.600 0.033 0.000 1.000 751 E CA 1.594 58.036 56.400 0.070 0.000 0.803 751 E CB -0.863 28.868 29.700 0.053 0.000 0.750 751 E HN 0.295 nan 8.360 nan 0.000 0.448 752 M N -0.345 119.262 119.600 0.011 0.000 2.082 752 M HA -0.159 4.323 4.480 0.003 0.000 0.258 752 M C 1.796 178.023 176.300 -0.122 0.000 1.071 752 M CA 1.557 56.833 55.300 -0.039 0.000 1.103 752 M CB -0.690 31.893 32.600 -0.028 0.000 1.307 752 M HN 0.243 nan 8.290 nan 0.000 0.409 753 L N 0.184 121.335 121.223 -0.120 0.000 2.046 753 L HA -0.068 4.274 4.340 0.003 0.000 0.208 753 L C 2.590 179.327 176.870 -0.221 0.000 1.077 753 L CA 2.098 56.788 54.840 -0.250 0.000 0.747 753 L CB -1.686 40.352 42.059 -0.034 0.000 0.896 753 L HN 0.461 nan 8.230 nan 0.000 0.432 754 A N -0.663 122.130 122.820 -0.044 0.000 1.884 754 A HA -0.285 4.037 4.320 0.003 0.000 0.219 754 A C 2.236 179.714 177.584 -0.176 0.000 1.197 754 A CA 2.102 54.091 52.037 -0.080 0.000 0.637 754 A CB -0.663 18.452 19.000 0.192 0.000 0.827 754 A HN 0.521 nan 8.150 nan 0.000 0.450 755 E N -0.623 119.525 120.200 -0.088 0.000 2.110 755 E HA -0.164 4.188 4.350 0.003 0.000 0.193 755 E C 1.964 178.488 176.600 -0.126 0.000 0.988 755 E CA 1.313 57.669 56.400 -0.074 0.000 0.804 755 E CB -0.298 29.380 29.700 -0.037 0.000 0.745 755 E HN 0.748 nan 8.360 nan 0.000 0.458 756 I N 0.383 120.827 120.570 -0.211 0.000 2.353 756 I HA -0.213 3.959 4.170 0.003 0.000 0.248 756 I C 2.187 178.193 176.117 -0.186 0.000 1.119 756 I CA 0.632 61.795 61.300 -0.227 0.000 1.417 756 I CB -0.098 37.620 38.000 -0.470 0.000 1.078 756 I HN 0.044 nan 8.210 nan 0.000 0.421 757 I N 0.801 121.182 120.570 -0.314 0.000 2.202 757 I HA -0.254 3.918 4.170 0.003 0.000 0.242 757 I C 2.704 178.637 176.117 -0.306 0.000 1.091 757 I CA 1.873 63.012 61.300 -0.268 0.000 1.368 757 I CB -0.532 37.028 38.000 -0.733 0.000 1.058 757 I HN 0.282 nan 8.210 nan 0.000 0.410 758 T N -1.123 113.229 114.554 -0.337 0.000 2.833 758 T HA -0.188 4.163 4.350 0.003 0.000 0.269 758 T C 1.853 176.508 174.700 -0.076 0.000 1.054 758 T CA 1.342 63.375 62.100 -0.111 0.000 1.135 758 T CB -0.572 68.311 68.868 0.025 0.000 0.869 758 T HN 0.302 nan 8.240 nan 0.000 0.466 759 N N 1.481 120.143 118.700 -0.063 0.000 2.022 759 N HA -0.148 4.594 4.740 0.003 0.000 0.194 759 N C 2.017 177.537 175.510 0.017 0.000 1.057 759 N CA 1.597 54.644 53.050 -0.005 0.000 0.849 759 N CB -0.281 38.219 38.487 0.022 0.000 1.044 759 N HN 0.347 nan 8.380 nan 0.000 0.424 760 Q N 0.658 120.499 119.800 0.068 0.000 2.123 760 Q HA -0.044 4.298 4.340 0.003 0.000 0.199 760 Q C 2.061 178.052 176.000 -0.015 0.000 0.966 760 Q CA 0.114 56.009 55.803 0.154 0.000 0.845 760 Q CB -0.518 28.507 28.738 0.477 0.000 0.907 760 Q HN 0.474 nan 8.270 nan 0.000 0.439 761 I N 1.846 122.231 120.570 -0.307 0.000 2.227 761 I HA -0.263 3.909 4.170 0.003 0.000 0.250 761 I C -0.899 175.014 176.117 -0.340 0.000 1.087 761 I CA 1.786 62.667 61.300 -0.698 0.000 1.352 761 I CB -1.319 36.297 38.000 -0.639 0.000 1.043 761 I HN 0.081 nan 8.210 nan 0.000 0.425 762 P HA -0.150 nan 4.420 nan 0.000 0.214 762 P C 1.476 178.730 177.300 -0.077 0.000 1.162 762 P CA 1.422 64.460 63.100 -0.102 0.000 0.871 762 P CB -0.322 31.340 31.700 -0.064 0.000 0.783 763 K N -0.987 119.369 120.400 -0.074 0.000 2.459 763 K HA -0.087 4.235 4.320 0.003 0.000 0.193 763 K C 0.525 177.039 176.600 -0.144 0.000 1.030 763 K CA 0.761 56.987 56.287 -0.101 0.000 1.026 763 K CB -0.693 31.737 32.500 -0.116 0.000 0.809 763 K HN 0.198 nan 8.250 nan 0.000 0.504 764 Y N 1.460 121.692 120.300 -0.113 0.000 2.740 764 Y HA 0.032 4.584 4.550 0.003 0.000 0.356 764 Y C 0.855 176.757 175.900 0.003 0.000 1.101 764 Y CA -0.103 57.971 58.100 -0.044 0.000 1.477 764 Y CB 0.428 38.942 38.460 0.089 0.000 1.296 764 Y HN 0.190 nan 8.280 nan 0.000 0.507 765 S N -1.944 113.800 115.700 0.072 0.000 3.352 765 S HA -0.071 4.400 4.470 0.003 0.000 0.242 765 S C 1.269 175.876 174.600 0.013 0.000 1.075 765 S CA -0.236 58.001 58.200 0.061 0.000 1.026 765 S CB 0.019 63.244 63.200 0.041 0.000 1.009 765 S HN 0.406 nan 8.310 nan 0.000 0.429 766 N N 2.212 120.903 118.700 -0.016 0.000 2.381 766 N HA 0.093 4.835 4.740 0.003 0.000 0.182 766 N C 1.044 176.537 175.510 -0.029 0.000 1.025 766 N CA 1.279 54.316 53.050 -0.022 0.000 0.888 766 N CB -0.204 38.266 38.487 -0.030 0.000 0.965 766 N HN 0.655 nan 8.380 nan 0.000 0.438 767 G N 0.942 109.714 108.800 -0.047 0.000 2.842 767 G HA2 -0.178 3.784 3.960 0.003 0.000 0.242 767 G HA3 -0.178 3.784 3.960 0.003 0.000 0.242 767 G C -0.036 174.824 174.900 -0.068 0.000 1.135 767 G CA -0.211 44.856 45.100 -0.054 0.000 1.048 767 G HN 0.285 nan 8.290 nan 0.000 0.530 768 N N -0.616 118.021 118.700 -0.105 0.000 2.397 768 N HA 0.256 4.998 4.740 0.003 0.000 0.190 768 N C 0.945 176.404 175.510 -0.085 0.000 1.099 768 N CA 0.278 53.276 53.050 -0.087 0.000 0.876 768 N CB 0.496 38.929 38.487 -0.090 0.000 1.143 768 N HN 0.622 nan 8.380 nan 0.000 0.468 769 I N 0.907 121.374 120.570 -0.171 0.000 2.385 769 I HA 0.183 4.355 4.170 0.003 0.000 0.294 769 I C 0.275 176.341 176.117 -0.085 0.000 0.988 769 I CA -0.722 60.496 61.300 -0.136 0.000 1.265 769 I CB 1.411 39.148 38.000 -0.438 0.000 1.388 769 I HN -0.105 nan 8.210 nan 0.000 0.480 770 K N 6.895 127.279 120.400 -0.027 0.000 2.316 770 K HA 0.334 4.655 4.320 0.003 0.000 0.267 770 K C -0.794 175.768 176.600 -0.063 0.000 1.025 770 K CA -0.657 55.601 56.287 -0.049 0.000 0.896 770 K CB 0.768 33.247 32.500 -0.035 0.000 1.124 770 K HN 0.497 nan 8.250 nan 0.000 0.451 771 K N 5.277 125.581 120.400 -0.160 0.000 2.310 771 K HA 0.202 4.524 4.320 0.003 0.000 0.290 771 K C -0.181 176.279 176.600 -0.232 0.000 1.077 771 K CA -0.306 55.767 56.287 -0.358 0.000 0.922 771 K CB 0.687 32.728 32.500 -0.765 0.000 1.057 771 K HN 0.479 nan 8.250 nan 0.000 0.479 772 L N 5.248 126.443 121.223 -0.046 0.000 2.410 772 L HA 0.255 4.597 4.340 0.003 0.000 0.273 772 L C -0.110 176.761 176.870 0.003 0.000 1.152 772 L CA -0.217 54.615 54.840 -0.012 0.000 0.855 772 L CB 0.060 42.131 42.059 0.020 0.000 1.129 772 L HN 0.405 nan 8.230 nan 0.000 0.463 773 L N 2.109 123.281 121.223 -0.084 0.000 2.370 773 L HA 0.356 4.698 4.340 0.003 0.000 0.266 773 L C 0.078 176.827 176.870 -0.202 0.000 1.002 773 L CA -0.489 54.315 54.840 -0.060 0.000 0.818 773 L CB 2.083 44.160 42.059 0.030 0.000 1.325 773 L HN 0.376 nan 8.230 nan 0.000 0.418 774 F N -0.435 119.414 119.950 -0.169 0.000 2.416 774 F HA 0.083 4.612 4.527 0.003 0.000 0.296 774 F C 0.847 176.393 175.800 -0.424 0.000 1.099 774 F CA 0.468 58.252 58.000 -0.362 0.000 1.427 774 F CB 0.216 38.828 39.000 -0.646 0.000 1.079 774 F HN 0.343 nan 8.300 nan 0.000 0.536 775 H N -0.418 118.802 119.070 0.250 0.000 2.679 775 H HA 0.300 4.858 4.556 0.003 0.000 0.360 775 H C 0.243 175.656 175.328 0.142 0.000 1.105 775 H CA -0.591 55.582 56.048 0.209 0.000 1.196 775 H CB 1.561 31.468 29.762 0.243 0.000 1.636 775 H HN 0.039 nan 8.280 nan 0.000 0.531 776 Q N 1.732 121.671 119.800 0.231 0.000 2.042 776 Q HA 0.146 4.487 4.340 0.003 0.000 0.194 776 Q C 0.514 176.595 176.000 0.136 0.000 0.978 776 Q CA 0.053 55.942 55.803 0.143 0.000 0.828 776 Q CB 0.574 29.372 28.738 0.101 0.000 0.901 776 Q HN 0.527 nan 8.270 nan 0.000 0.461 777 K N 0.000 120.478 120.400 0.130 0.000 2.780 777 K HA 0.000 4.322 4.320 0.003 0.000 0.191 777 K CA 0.000 56.350 56.287 0.105 0.000 0.838 777 K CB 0.000 32.575 32.500 0.126 0.000 1.064 777 K HN 0.000 nan 8.250 nan 0.000 0.543