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 2pir_1_A DATA FIRST_RESID 669 DATA SEQUENCE CQPIFLNVLE AIEPGVVCAG HDNNQPDSFA ALLSSLNELG ERQLVHVVKW DATA SEQUENCE AKALPGFRNL HVDDQMAVIQ YSWMGLMVFA MGWRSFTNVN SRMLYFAPDL DATA SEQUENCE VFNEYRMHKS RMYSQCVRMR HLSQEFGWLQ ITPQEFLCMK ALLLFSIIPV DATA SEQUENCE DGLKNQKFFD ELRMNYIKEL DRIIACKRKN PTSCSRRFYQ LTKLLDSVQP DATA SEQUENCE IARELHQFTF DLLIKSHMVS VDFPEMMAEI ISVQVPKILS GKVKPIYFHT 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 669 C HA 0.000 nan 4.460 nan 0.000 0.325 669 C C 0.000 174.999 174.990 0.014 0.000 1.270 669 C CA 0.000 59.027 59.018 0.015 0.000 1.963 669 C CB 0.000 27.748 27.740 0.014 0.000 2.134 670 Q N 4.651 124.461 119.800 0.018 0.000 2.925 670 Q HA 0.386 4.727 4.340 0.002 0.000 0.276 670 Q C -2.593 173.424 176.000 0.028 0.000 0.711 670 Q CA 0.052 55.866 55.803 0.018 0.000 1.021 670 Q CB 0.124 28.870 28.738 0.013 0.000 1.494 670 Q HN 0.808 nan 8.270 nan 0.000 0.367 671 P HA 0.189 nan 4.420 nan 0.000 0.228 671 P C 0.862 178.195 177.300 0.056 0.000 1.748 671 P CA -0.242 62.890 63.100 0.053 0.000 0.909 671 P CB -0.368 31.361 31.700 0.049 0.000 1.882 672 I N -0.216 120.386 120.570 0.054 0.000 2.113 672 I HA -0.297 3.874 4.170 0.002 0.000 0.242 672 I C 2.075 178.229 176.117 0.062 0.000 1.064 672 I CA 1.556 62.885 61.300 0.047 0.000 1.320 672 I CB -1.582 36.445 38.000 0.045 0.000 1.028 672 I HN 0.082 nan 8.210 nan 0.000 0.406 673 F N 1.243 121.162 119.950 -0.052 0.000 2.069 673 F HA -0.235 4.293 4.527 0.002 0.000 0.298 673 F C 2.549 178.324 175.800 -0.041 0.000 1.113 673 F CA 1.643 59.599 58.000 -0.074 0.000 1.214 673 F CB -0.605 38.330 39.000 -0.109 0.000 0.978 673 F HN -0.084 nan 8.300 nan 0.000 0.474 674 L N 0.203 121.416 121.223 -0.018 0.000 2.079 674 L HA -0.286 4.055 4.340 0.002 0.000 0.210 674 L C 2.299 179.103 176.870 -0.110 0.000 1.081 674 L CA 1.326 56.112 54.840 -0.090 0.000 0.752 674 L CB -0.663 41.420 42.059 0.041 0.000 0.896 674 L HN 0.226 nan 8.230 nan 0.000 0.433 675 N N -0.508 118.154 118.700 -0.064 0.000 2.104 675 N HA -0.171 4.570 4.740 0.002 0.000 0.190 675 N C 1.756 177.218 175.510 -0.080 0.000 1.024 675 N CA 1.575 54.596 53.050 -0.049 0.000 0.853 675 N CB -0.282 38.191 38.487 -0.023 0.000 1.008 675 N HN 0.192 nan 8.380 nan 0.000 0.424 676 V N 2.022 121.856 119.914 -0.134 0.000 2.358 676 V HA -0.154 3.967 4.120 0.002 0.000 0.246 676 V C 2.473 178.469 176.094 -0.163 0.000 1.047 676 V CA 1.093 63.305 62.300 -0.147 0.000 1.035 676 V CB -0.549 31.166 31.823 -0.179 0.000 0.658 676 V HN 0.235 nan 8.190 nan 0.000 0.452 677 L N -0.133 120.935 121.223 -0.258 0.000 2.083 677 L HA -0.203 4.138 4.340 0.002 0.000 0.209 677 L C 2.546 179.396 176.870 -0.032 0.000 1.083 677 L CA 1.791 56.528 54.840 -0.171 0.000 0.752 677 L CB -0.698 41.202 42.059 -0.265 0.000 0.899 677 L HN 0.429 nan 8.230 nan 0.000 0.433 678 E N 0.119 120.292 120.200 -0.045 0.000 2.216 678 E HA -0.093 4.258 4.350 0.002 0.000 0.192 678 E C 2.277 178.891 176.600 0.024 0.000 0.988 678 E CA 0.873 57.275 56.400 0.004 0.000 0.834 678 E CB -0.055 29.646 29.700 0.001 0.000 0.772 678 E HN 0.470 nan 8.360 nan 0.000 0.479 679 A N 1.650 124.472 122.820 0.004 0.000 1.970 679 A HA -0.072 4.249 4.320 0.002 0.000 0.216 679 A C 2.205 179.813 177.584 0.040 0.000 1.170 679 A CA 0.788 52.833 52.037 0.014 0.000 0.645 679 A CB -0.552 18.443 19.000 -0.007 0.000 0.816 679 A HN 0.362 nan 8.150 nan 0.000 0.447 680 I N -2.853 117.749 120.570 0.053 0.000 3.793 680 I HA 0.206 4.377 4.170 0.002 0.000 0.315 680 I C 0.540 176.818 176.117 0.268 0.000 1.275 680 I CA -0.084 61.285 61.300 0.114 0.000 1.214 680 I CB -0.225 37.786 38.000 0.018 0.000 1.018 680 I HN 0.058 nan 8.210 nan 0.000 0.439 681 E N 4.193 124.521 120.200 0.213 0.000 2.614 681 E HA 0.113 4.464 4.350 0.002 0.000 0.245 681 E C -2.003 174.678 176.600 0.135 0.000 1.039 681 E CA -1.404 55.106 56.400 0.183 0.000 0.948 681 E CB -0.029 29.734 29.700 0.106 0.000 0.937 681 E HN 0.279 nan 8.360 nan 0.000 0.498 682 P HA 0.058 nan 4.420 nan 0.000 0.267 682 P C -0.021 177.320 177.300 0.068 0.000 1.195 682 P CA 0.290 63.455 63.100 0.109 0.000 0.773 682 P CB 0.740 32.452 31.700 0.021 0.000 0.837 683 G N 0.246 109.098 108.800 0.087 0.000 2.583 683 G HA2 0.409 4.370 3.960 0.002 0.000 0.280 683 G HA3 0.409 4.370 3.960 0.002 0.000 0.280 683 G C -0.634 174.253 174.900 -0.021 0.000 1.376 683 G CA -0.637 44.489 45.100 0.044 0.000 1.043 683 G HN 0.400 nan 8.290 nan 0.000 0.538 684 V N -0.370 119.540 119.914 -0.007 0.000 2.655 684 V HA 0.301 4.422 4.120 0.002 0.000 0.300 684 V C 0.011 176.063 176.094 -0.070 0.000 1.044 684 V CA -0.017 62.273 62.300 -0.017 0.000 1.095 684 V CB 1.101 32.937 31.823 0.021 0.000 0.952 684 V HN 0.355 nan 8.190 nan 0.000 0.485 685 V N 4.405 124.264 119.914 -0.092 0.000 2.525 685 V HA 0.345 4.466 4.120 0.002 0.000 0.299 685 V C -0.073 175.992 176.094 -0.049 0.000 1.034 685 V CA -0.581 61.640 62.300 -0.132 0.000 0.863 685 V CB 1.626 33.281 31.823 -0.279 0.000 0.999 685 V HN 1.011 nan 8.190 nan 0.000 0.423 686 C N 2.843 122.129 119.300 -0.024 0.000 2.362 686 C HA 0.693 5.154 4.460 0.002 0.000 0.363 686 C C 1.650 176.635 174.990 -0.008 0.000 1.220 686 C CA 0.257 59.271 59.018 -0.006 0.000 2.379 686 C CB 1.357 29.102 27.740 0.009 0.000 2.351 686 C HN 1.016 nan 8.230 nan 0.000 0.582 687 A N 0.378 123.199 122.820 0.002 0.000 2.197 687 A HA 0.487 4.808 4.320 0.002 0.000 0.210 687 A C 1.540 179.139 177.584 0.025 0.000 1.180 687 A CA 0.909 52.947 52.037 0.002 0.000 0.846 687 A CB -0.653 18.341 19.000 -0.010 0.000 0.884 687 A HN 2.133 nan 8.150 nan 0.000 0.487 688 G N -0.496 108.326 108.800 0.038 0.000 2.182 688 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 688 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 688 G C -0.013 174.915 174.900 0.047 0.000 1.042 688 G CA 0.499 45.617 45.100 0.031 0.000 0.775 688 G HN 1.003 nan 8.290 nan 0.000 0.501 689 H N 0.488 119.551 119.070 -0.012 0.000 2.652 689 H HA 0.496 5.053 4.556 0.002 0.000 0.349 689 H C 0.010 175.338 175.328 0.001 0.000 1.099 689 H CA 0.014 56.059 56.048 -0.004 0.000 1.417 689 H CB 1.155 30.926 29.762 0.015 0.000 1.457 689 H HN 0.078 nan 8.280 nan 0.000 0.568 690 D N 3.359 123.419 120.400 -0.566 0.000 2.453 690 D HA 0.002 4.643 4.640 0.002 0.000 0.223 690 D C -0.071 176.067 176.300 -0.269 0.000 1.183 690 D CA -0.090 53.718 54.000 -0.321 0.000 0.933 690 D CB -0.118 40.523 40.800 -0.264 0.000 1.038 690 D HN 0.572 nan 8.370 nan 0.000 0.513 691 N N 2.883 121.573 118.700 -0.017 0.000 2.515 691 N HA -0.032 4.710 4.740 0.002 0.000 0.191 691 N C 0.611 176.142 175.510 0.036 0.000 1.182 691 N CA 0.081 53.190 53.050 0.099 0.000 0.879 691 N CB 0.316 38.881 38.487 0.129 0.000 0.984 691 N HN 0.460 nan 8.380 nan 0.000 0.453 692 N N 0.267 118.962 118.700 -0.010 0.000 2.392 692 N HA 0.012 4.753 4.740 0.002 0.000 0.177 692 N C 0.089 175.593 175.510 -0.010 0.000 1.066 692 N CA 0.363 53.408 53.050 -0.008 0.000 0.895 692 N CB 0.568 39.045 38.487 -0.017 0.000 0.988 692 N HN 0.227 nan 8.380 nan 0.000 0.457 693 Q N 1.141 120.927 119.800 -0.023 0.000 2.235 693 Q HA 0.422 4.763 4.340 0.002 0.000 0.256 693 Q C -2.255 173.759 176.000 0.024 0.000 0.951 693 Q CA -1.722 54.074 55.803 -0.013 0.000 0.890 693 Q CB 1.113 29.825 28.738 -0.044 0.000 1.279 693 Q HN 0.019 nan 8.270 nan 0.000 0.444 694 P HA -0.040 nan 4.420 nan 0.000 0.266 694 P C -0.716 176.643 177.300 0.099 0.000 1.193 694 P CA 0.166 63.306 63.100 0.066 0.000 0.770 694 P CB 0.516 32.250 31.700 0.056 0.000 0.836 695 D N 0.483 120.970 120.400 0.145 0.000 2.399 695 D HA 0.267 4.908 4.640 0.002 0.000 0.241 695 D C 0.154 176.527 176.300 0.122 0.000 1.133 695 D CA 0.618 54.707 54.000 0.148 0.000 0.890 695 D CB 0.431 41.331 40.800 0.165 0.000 1.201 695 D HN 0.375 nan 8.370 nan 0.000 0.432 696 S N 0.549 116.311 115.700 0.103 0.000 2.535 696 S HA 0.184 4.655 4.470 0.002 0.000 0.272 696 S C 0.423 175.100 174.600 0.128 0.000 1.149 696 S CA -0.893 57.376 58.200 0.115 0.000 0.888 696 S CB 0.858 64.119 63.200 0.101 0.000 1.110 696 S HN 0.294 nan 8.310 nan 0.000 0.463 697 F N 3.284 123.245 119.950 0.018 0.000 2.043 697 F HA -0.121 4.407 4.527 0.002 0.000 0.297 697 F C 2.447 178.274 175.800 0.045 0.000 1.118 697 F CA 2.783 60.800 58.000 0.028 0.000 1.202 697 F CB -1.001 38.018 39.000 0.031 0.000 0.965 697 F HN 0.899 nan 8.300 nan 0.000 0.482 698 A N 0.535 123.327 122.820 -0.046 0.000 1.859 698 A HA -0.175 4.146 4.320 0.002 0.000 0.217 698 A C 2.483 179.971 177.584 -0.161 0.000 1.198 698 A CA 2.769 54.708 52.037 -0.163 0.000 0.629 698 A CB -1.774 17.234 19.000 0.013 0.000 0.830 698 A HN 0.658 nan 8.150 nan 0.000 0.446 699 A N -0.577 122.220 122.820 -0.038 0.000 1.883 699 A HA -0.073 4.248 4.320 0.002 0.000 0.217 699 A C 2.238 179.870 177.584 0.080 0.000 1.186 699 A CA 1.625 53.678 52.037 0.027 0.000 0.624 699 A CB -0.694 18.353 19.000 0.078 0.000 0.822 699 A HN 0.495 nan 8.150 nan 0.000 0.444 700 L N -0.721 120.529 121.223 0.045 0.000 1.989 700 L HA -0.191 4.150 4.340 0.002 0.000 0.211 700 L C 2.583 179.410 176.870 -0.072 0.000 1.071 700 L CA 0.928 55.772 54.840 0.006 0.000 0.749 700 L CB -0.491 41.556 42.059 -0.020 0.000 0.890 700 L HN 0.321 nan 8.230 nan 0.000 0.431 701 L N -0.728 120.353 121.223 -0.236 0.000 2.046 701 L HA -0.175 4.166 4.340 0.002 0.000 0.208 701 L C 2.701 179.390 176.870 -0.300 0.000 1.077 701 L CA 1.635 56.292 54.840 -0.304 0.000 0.747 701 L CB -1.147 40.591 42.059 -0.534 0.000 0.896 701 L HN 0.251 nan 8.230 nan 0.000 0.432 702 S N -0.459 115.078 115.700 -0.272 0.000 2.383 702 S HA -0.151 4.320 4.470 0.002 0.000 0.229 702 S C 2.172 176.675 174.600 -0.163 0.000 1.030 702 S CA 1.413 59.469 58.200 -0.240 0.000 1.002 702 S CB -0.009 63.096 63.200 -0.159 0.000 0.829 702 S HN 0.404 nan 8.310 nan 0.000 0.467 703 S N 1.364 117.019 115.700 -0.075 0.000 2.387 703 S HA 0.115 4.586 4.470 0.002 0.000 0.226 703 S C 1.767 176.294 174.600 -0.122 0.000 1.026 703 S CA 0.679 58.868 58.200 -0.018 0.000 0.972 703 S CB -0.288 63.009 63.200 0.161 0.000 0.814 703 S HN 0.361 nan 8.310 nan 0.000 0.477 704 L N 1.536 122.637 121.223 -0.203 0.000 2.093 704 L HA -0.127 4.214 4.340 0.002 0.000 0.208 704 L C 2.072 178.807 176.870 -0.226 0.000 1.085 704 L CA 1.114 55.779 54.840 -0.292 0.000 0.755 704 L CB -0.641 41.182 42.059 -0.394 0.000 0.904 704 L HN 0.375 nan 8.230 nan 0.000 0.435 705 N N -0.542 118.006 118.700 -0.254 0.000 2.120 705 N HA -0.251 4.490 4.740 0.002 0.000 0.188 705 N C 1.766 177.172 175.510 -0.174 0.000 1.024 705 N CA 1.076 53.965 53.050 -0.269 0.000 0.852 705 N CB 0.017 38.202 38.487 -0.503 0.000 1.003 705 N HN 0.228 nan 8.380 nan 0.000 0.424 706 E N 1.434 121.544 120.200 -0.149 0.000 2.051 706 E HA -0.157 4.194 4.350 0.002 0.000 0.192 706 E C 1.843 178.399 176.600 -0.073 0.000 0.991 706 E CA 0.750 57.094 56.400 -0.092 0.000 0.799 706 E CB -0.374 29.286 29.700 -0.067 0.000 0.748 706 E HN 0.237 nan 8.360 nan 0.000 0.449 707 L N 0.111 121.283 121.223 -0.086 0.000 2.079 707 L HA -0.011 4.330 4.340 0.002 0.000 0.210 707 L C 2.123 178.960 176.870 -0.055 0.000 1.081 707 L CA 2.486 57.283 54.840 -0.072 0.000 0.752 707 L CB -1.037 40.956 42.059 -0.110 0.000 0.896 707 L HN 0.243 nan 8.230 nan 0.000 0.433 708 G N -1.220 107.541 108.800 -0.066 0.000 2.402 708 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 708 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 708 G C 1.459 176.316 174.900 -0.073 0.000 1.162 708 G CA 0.765 45.843 45.100 -0.035 0.000 0.777 708 G HN 0.486 nan 8.290 nan 0.000 0.539 709 E N 0.683 120.833 120.200 -0.084 0.000 2.058 709 E HA -0.112 4.239 4.350 0.002 0.000 0.194 709 E C 2.636 179.220 176.600 -0.026 0.000 0.997 709 E CA 1.140 57.494 56.400 -0.076 0.000 0.801 709 E CB -0.159 29.506 29.700 -0.060 0.000 0.746 709 E HN 0.425 nan 8.360 nan 0.000 0.450 710 R N -0.157 120.341 120.500 -0.002 0.000 2.081 710 R HA -0.125 4.216 4.340 0.002 0.000 0.235 710 R C 2.565 178.932 176.300 0.112 0.000 1.131 710 R CA 1.473 57.606 56.100 0.055 0.000 0.960 710 R CB -0.327 29.992 30.300 0.031 0.000 0.856 710 R HN 0.280 nan 8.270 nan 0.000 0.436 711 Q N 0.738 120.563 119.800 0.043 0.000 2.050 711 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 711 Q C 2.266 178.327 176.000 0.101 0.000 0.980 711 Q CA 1.108 56.942 55.803 0.052 0.000 0.840 711 Q CB -0.441 28.318 28.738 0.036 0.000 0.898 711 Q HN 0.200 nan 8.270 nan 0.000 0.424 712 L N 0.570 121.820 121.223 0.045 0.000 2.051 712 L HA -0.198 4.143 4.340 0.002 0.000 0.214 712 L C 2.307 179.208 176.870 0.052 0.000 1.076 712 L CA 1.499 56.350 54.840 0.018 0.000 0.758 712 L CB -0.769 41.225 42.059 -0.109 0.000 0.890 712 L HN -0.017 nan 8.230 nan 0.000 0.433 713 V N -0.968 118.982 119.914 0.060 0.000 2.343 713 V HA -0.345 3.776 4.120 0.002 0.000 0.247 713 V C 2.404 178.521 176.094 0.039 0.000 1.051 713 V CA 2.130 64.452 62.300 0.037 0.000 1.036 713 V CB -0.943 30.890 31.823 0.018 0.000 0.654 713 V HN 0.554 nan 8.190 nan 0.000 0.451 714 H N -0.693 118.396 119.070 0.031 0.000 2.389 714 H HA -0.080 4.477 4.556 0.002 0.000 0.299 714 H C 2.156 177.540 175.328 0.092 0.000 1.081 714 H CA 1.703 57.781 56.048 0.051 0.000 1.345 714 H CB -0.301 29.477 29.762 0.027 0.000 1.393 714 H HN 0.226 nan 8.280 nan 0.000 0.520 715 V N -0.236 119.796 119.914 0.196 0.000 2.427 715 V HA -0.209 3.912 4.120 0.002 0.000 0.248 715 V C 2.327 178.548 176.094 0.212 0.000 1.051 715 V CA 1.352 63.769 62.300 0.196 0.000 1.048 715 V CB -0.492 31.414 31.823 0.138 0.000 0.666 715 V HN 0.262 nan 8.190 nan 0.000 0.456 716 V N 0.018 120.005 119.914 0.121 0.000 2.343 716 V HA -0.280 3.841 4.120 0.002 0.000 0.247 716 V C 2.383 178.505 176.094 0.048 0.000 1.051 716 V CA 2.119 64.462 62.300 0.073 0.000 1.036 716 V CB -0.700 31.152 31.823 0.049 0.000 0.654 716 V HN 0.561 nan 8.190 nan 0.000 0.451 717 K N -1.420 119.014 120.400 0.057 0.000 2.155 717 K HA -0.181 4.140 4.320 0.002 0.000 0.203 717 K C 1.909 178.540 176.600 0.052 0.000 1.052 717 K CA 1.508 57.813 56.287 0.031 0.000 0.948 717 K CB -0.239 32.260 32.500 -0.002 0.000 0.728 717 K HN 0.623 nan 8.250 nan 0.000 0.448 718 W N 1.838 123.092 121.300 -0.077 0.000 2.378 718 W HA -0.150 4.511 4.660 0.002 0.000 0.313 718 W C 2.193 178.600 176.519 -0.187 0.000 1.197 718 W CA 1.958 59.248 57.345 -0.092 0.000 1.304 718 W CB -0.413 29.010 29.460 -0.061 0.000 1.148 718 W HN 0.026 nan 8.180 nan 0.000 0.494 719 A N 0.583 123.212 122.820 -0.319 0.000 1.933 719 A HA -0.211 4.110 4.320 0.002 0.000 0.218 719 A C 1.921 178.891 177.584 -1.023 0.000 1.175 719 A CA 1.981 53.443 52.037 -0.958 0.000 0.628 719 A CB -0.774 17.709 19.000 -0.862 0.000 0.814 719 A HN 0.396 nan 8.150 nan 0.000 0.444 720 K N -0.544 119.588 120.400 -0.447 0.000 2.362 720 K HA 0.059 4.380 4.320 0.002 0.000 0.200 720 K C 1.537 178.101 176.600 -0.060 0.000 1.046 720 K CA 0.754 57.007 56.287 -0.057 0.000 0.952 720 K CB -0.138 32.396 32.500 0.056 0.000 0.753 720 K HN 0.451 nan 8.250 nan 0.000 0.466 721 A N 0.499 123.198 122.820 -0.202 0.000 2.308 721 A HA 0.187 4.508 4.320 0.002 0.000 0.217 721 A C 0.430 177.886 177.584 -0.214 0.000 1.216 721 A CA -0.214 51.727 52.037 -0.160 0.000 0.864 721 A CB 0.124 19.036 19.000 -0.147 0.000 0.902 721 A HN 0.084 nan 8.150 nan 0.000 0.499 722 L N 1.050 122.095 121.223 -0.296 0.000 2.371 722 L HA 0.278 4.619 4.340 0.002 0.000 0.272 722 L C -2.319 174.598 176.870 0.080 0.000 1.124 722 L CA -2.106 52.615 54.840 -0.198 0.000 0.816 722 L CB 1.051 42.911 42.059 -0.333 0.000 1.129 722 L HN 0.027 nan 8.230 nan 0.000 0.448 723 P HA 0.040 nan 4.420 nan 0.000 0.263 723 P C 0.682 178.116 177.300 0.224 0.000 1.195 723 P CA 0.746 63.936 63.100 0.149 0.000 0.762 723 P CB 0.743 32.526 31.700 0.138 0.000 0.799 724 G N 2.890 111.765 108.800 0.124 0.000 2.267 724 G HA2 -0.406 3.555 3.960 0.002 0.000 0.257 724 G HA3 -0.406 3.555 3.960 0.002 0.000 0.257 724 G C 0.958 175.920 174.900 0.104 0.000 0.998 724 G CA 0.287 45.432 45.100 0.075 0.000 0.620 724 G HN 0.484 nan 8.290 nan 0.000 0.529 725 F N 2.204 122.197 119.950 0.072 0.000 2.091 725 F HA -0.063 4.465 4.527 0.002 0.000 0.299 725 F C 2.683 178.505 175.800 0.038 0.000 1.103 725 F CA 2.381 60.439 58.000 0.097 0.000 1.228 725 F CB -0.086 38.963 39.000 0.081 0.000 0.984 725 F HN 0.128 nan 8.300 nan 0.000 0.477 726 R N 0.801 121.331 120.500 0.050 0.000 2.249 726 R HA -0.158 4.183 4.340 0.002 0.000 0.230 726 R C 1.634 177.837 176.300 -0.161 0.000 1.121 726 R CA 1.040 57.104 56.100 -0.061 0.000 0.997 726 R CB -1.354 28.943 30.300 -0.005 0.000 0.867 726 R HN 0.423 nan 8.270 nan 0.000 0.465 727 N N 0.660 119.244 118.700 -0.194 0.000 2.244 727 N HA -0.066 4.675 4.740 0.002 0.000 0.183 727 N C 0.900 176.233 175.510 -0.296 0.000 1.016 727 N CA 0.452 53.309 53.050 -0.322 0.000 0.866 727 N CB -0.150 38.090 38.487 -0.411 0.000 0.980 727 N HN 0.171 nan 8.380 nan 0.000 0.430 728 L N 1.250 122.345 121.223 -0.213 0.000 2.499 728 L HA -0.039 4.302 4.340 0.002 0.000 0.281 728 L C 1.252 178.104 176.870 -0.030 0.000 1.234 728 L CA -0.042 54.756 54.840 -0.070 0.000 0.839 728 L CB 0.181 42.140 42.059 -0.167 0.000 1.104 728 L HN 0.331 nan 8.230 nan 0.000 0.500 729 H N 1.331 120.414 119.070 0.022 0.000 2.897 729 H HA -0.047 4.510 4.556 0.002 0.000 0.347 729 H C 0.915 176.224 175.328 -0.031 0.000 1.068 729 H CA 0.267 56.326 56.048 0.019 0.000 1.426 729 H CB 1.519 31.314 29.762 0.056 0.000 1.410 729 H HN 0.490 nan 8.280 nan 0.000 0.597 730 V N 4.773 124.459 119.914 -0.380 0.000 2.370 730 V HA -0.289 3.832 4.120 0.002 0.000 0.252 730 V C 1.388 177.518 176.094 0.060 0.000 1.068 730 V CA 2.663 64.865 62.300 -0.162 0.000 1.061 730 V CB -0.191 31.500 31.823 -0.221 0.000 0.656 730 V HN 0.762 nan 8.190 nan 0.000 0.455 731 D N -0.653 119.960 120.400 0.355 0.000 2.234 731 D HA -0.076 4.566 4.640 0.002 0.000 0.205 731 D C 1.802 178.185 176.300 0.138 0.000 0.962 731 D CA 1.140 55.284 54.000 0.240 0.000 0.855 731 D CB -0.215 40.720 40.800 0.224 0.000 0.951 731 D HN 0.527 nan 8.370 nan 0.000 0.500 732 D N 0.732 121.234 120.400 0.170 0.000 2.194 732 D HA -0.069 4.572 4.640 0.002 0.000 0.204 732 D C 2.072 178.416 176.300 0.073 0.000 0.964 732 D CA 0.518 54.576 54.000 0.097 0.000 0.846 732 D CB -0.050 40.825 40.800 0.125 0.000 0.962 732 D HN 0.323 nan 8.370 nan 0.000 0.490 733 Q N 0.136 119.939 119.800 0.006 0.000 2.050 733 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 733 Q C 2.232 178.350 176.000 0.197 0.000 0.980 733 Q CA 1.032 56.830 55.803 -0.008 0.000 0.840 733 Q CB -0.152 28.512 28.738 -0.123 0.000 0.898 733 Q HN 0.269 nan 8.270 nan 0.000 0.424 734 M N 0.256 119.918 119.600 0.103 0.000 2.159 734 M HA -0.150 4.331 4.480 0.002 0.000 0.263 734 M C 2.073 178.351 176.300 -0.037 0.000 1.063 734 M CA 1.471 56.807 55.300 0.059 0.000 1.110 734 M CB -0.086 32.530 32.600 0.026 0.000 1.374 734 M HN 0.263 nan 8.290 nan 0.000 0.411 735 A N 0.081 122.850 122.820 -0.085 0.000 1.845 735 A HA -0.169 4.152 4.320 0.002 0.000 0.215 735 A C 2.078 179.458 177.584 -0.339 0.000 1.195 735 A CA 2.294 54.138 52.037 -0.322 0.000 0.616 735 A CB -1.560 17.362 19.000 -0.129 0.000 0.832 735 A HN 0.566 nan 8.150 nan 0.000 0.443 736 V N -1.351 118.578 119.914 0.025 0.000 2.392 736 V HA -0.261 3.860 4.120 0.002 0.000 0.249 736 V C 2.247 178.429 176.094 0.146 0.000 1.059 736 V CA 2.169 64.574 62.300 0.175 0.000 1.051 736 V CB -0.987 31.031 31.823 0.324 0.000 0.658 736 V HN 0.498 nan 8.190 nan 0.000 0.455 737 I N 0.095 120.751 120.570 0.143 0.000 2.252 737 I HA -0.237 3.934 4.170 0.002 0.000 0.245 737 I C 2.936 179.183 176.117 0.218 0.000 1.102 737 I CA 2.008 63.408 61.300 0.167 0.000 1.385 737 I CB -0.438 37.656 38.000 0.157 0.000 1.064 737 I HN 0.355 nan 8.210 nan 0.000 0.414 738 Q N -0.597 119.244 119.800 0.069 0.000 2.436 738 Q HA -0.146 4.195 4.340 0.002 0.000 0.209 738 Q C 1.398 177.604 176.000 0.342 0.000 0.965 738 Q CA 1.041 56.927 55.803 0.138 0.000 0.910 738 Q CB 0.200 28.850 28.738 -0.145 0.000 0.980 738 Q HN 0.535 nan 8.270 nan 0.000 0.491 739 Y N -1.598 118.857 120.300 0.258 0.000 2.524 739 Y HA 0.091 4.642 4.550 0.002 0.000 0.270 739 Y C 2.092 178.014 175.900 0.037 0.000 1.094 739 Y CA 0.428 58.597 58.100 0.115 0.000 1.276 739 Y CB 0.290 38.775 38.460 0.042 0.000 1.130 739 Y HN 0.044 nan 8.280 nan 0.000 0.536 740 S N 0.125 115.951 115.700 0.211 0.000 2.593 740 S HA -0.006 4.465 4.470 0.002 0.000 0.236 740 S C 1.444 176.062 174.600 0.030 0.000 0.991 740 S CA -0.560 57.678 58.200 0.064 0.000 0.963 740 S CB -1.005 62.229 63.200 0.057 0.000 0.865 740 S HN 0.555 nan 8.310 nan 0.000 0.488 741 W N 0.667 122.034 121.300 0.111 0.000 2.374 741 W HA -0.063 4.599 4.660 0.002 0.000 0.288 741 W C 1.459 178.020 176.519 0.070 0.000 1.218 741 W CA 0.860 58.251 57.345 0.076 0.000 1.245 741 W CB -0.858 28.651 29.460 0.083 0.000 1.126 741 W HN 0.459 nan 8.180 nan 0.000 0.545 742 M N 2.754 121.861 119.600 -0.822 0.000 2.123 742 M HA 0.150 4.632 4.480 0.002 0.000 0.263 742 M C 2.377 178.473 176.300 -0.341 0.000 1.069 742 M CA 2.821 57.623 55.300 -0.830 0.000 1.133 742 M CB -1.207 30.657 32.600 -1.226 0.000 1.356 742 M HN -0.039 nan 8.290 nan 0.000 0.415 743 G N -0.020 108.625 108.800 -0.259 0.000 2.402 743 G HA2 -0.104 3.857 3.960 0.002 0.000 0.216 743 G HA3 -0.104 3.857 3.960 0.002 0.000 0.216 743 G C 1.507 176.397 174.900 -0.017 0.000 1.162 743 G CA 0.939 45.967 45.100 -0.121 0.000 0.777 743 G HN 0.485 nan 8.290 nan 0.000 0.539 744 L N -0.155 121.055 121.223 -0.022 0.000 2.017 744 L HA -0.081 4.260 4.340 0.002 0.000 0.208 744 L C 3.112 180.025 176.870 0.071 0.000 1.073 744 L CA 1.262 56.104 54.840 0.003 0.000 0.745 744 L CB -0.348 41.683 42.059 -0.047 0.000 0.894 744 L HN 0.212 nan 8.230 nan 0.000 0.432 745 M N -1.094 118.551 119.600 0.074 0.000 2.159 745 M HA -0.186 4.295 4.480 0.002 0.000 0.263 745 M C 2.271 178.654 176.300 0.139 0.000 1.063 745 M CA 1.342 56.705 55.300 0.105 0.000 1.110 745 M CB -0.361 32.328 32.600 0.148 0.000 1.374 745 M HN 0.090 nan 8.290 nan 0.000 0.411 746 V N -0.333 119.659 119.914 0.130 0.000 2.358 746 V HA -0.253 3.868 4.120 0.002 0.000 0.246 746 V C 2.111 178.348 176.094 0.239 0.000 1.047 746 V CA 1.727 64.120 62.300 0.154 0.000 1.035 746 V CB -0.776 31.105 31.823 0.098 0.000 0.658 746 V HN 0.338 nan 8.190 nan 0.000 0.452 747 F N 1.390 121.423 119.950 0.138 0.000 2.134 747 F HA -0.132 4.396 4.527 0.001 0.000 0.299 747 F C 2.264 178.295 175.800 0.385 0.000 1.097 747 F CA 1.321 59.486 58.000 0.275 0.000 1.264 747 F CB -0.460 38.676 39.000 0.227 0.000 1.001 747 F HN 0.082 nan 8.300 nan 0.000 0.479 748 A N -0.024 123.020 122.820 0.373 0.000 1.929 748 A HA -0.140 4.181 4.320 0.002 0.000 0.216 748 A C 2.268 179.920 177.584 0.112 0.000 1.176 748 A CA 1.441 53.651 52.037 0.289 0.000 0.628 748 A CB -0.741 18.383 19.000 0.207 0.000 0.816 748 A HN 0.443 nan 8.150 nan 0.000 0.444 749 M N 0.376 120.041 119.600 0.109 0.000 2.175 749 M HA -0.071 4.410 4.480 0.002 0.000 0.264 749 M C 1.985 178.267 176.300 -0.030 0.000 1.063 749 M CA 1.943 57.272 55.300 0.048 0.000 1.119 749 M CB -1.387 31.269 32.600 0.093 0.000 1.377 749 M HN 0.353 nan 8.290 nan 0.000 0.415 750 G N -0.265 108.550 108.800 0.026 0.000 2.422 750 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 750 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 750 G C 1.457 176.323 174.900 -0.057 0.000 1.146 750 G CA 0.595 45.731 45.100 0.060 0.000 0.769 750 G HN 0.702 nan 8.290 nan 0.000 0.547 751 W N 1.678 122.632 121.300 -0.576 0.000 2.381 751 W HA -0.017 4.644 4.660 0.001 0.000 0.301 751 W C 2.466 178.597 176.519 -0.646 0.000 1.205 751 W CA 1.002 57.663 57.345 -1.139 0.000 1.285 751 W CB -0.097 28.293 29.460 -1.784 0.000 1.133 751 W HN 0.170 nan 8.180 nan 0.000 0.521 752 R N 0.313 120.588 120.500 -0.375 0.000 2.096 752 R HA -0.131 4.210 4.340 0.002 0.000 0.235 752 R C 2.354 178.369 176.300 -0.475 0.000 1.127 752 R CA 1.960 57.808 56.100 -0.420 0.000 0.968 752 R CB -0.714 29.460 30.300 -0.208 0.000 0.861 752 R HN 0.055 nan 8.270 nan 0.000 0.440 753 S N 0.690 116.215 115.700 -0.291 0.000 2.402 753 S HA -0.132 4.339 4.470 0.002 0.000 0.229 753 S C 1.462 175.907 174.600 -0.259 0.000 1.021 753 S CA 1.060 59.135 58.200 -0.208 0.000 0.974 753 S CB -0.243 62.869 63.200 -0.147 0.000 0.800 753 S HN 0.305 nan 8.310 nan 0.000 0.484 754 F N 3.030 122.675 119.950 -0.508 0.000 2.149 754 F HA -0.057 4.471 4.527 0.002 0.000 0.294 754 F C 2.584 178.008 175.800 -0.627 0.000 1.095 754 F CA 1.705 59.378 58.000 -0.546 0.000 1.276 754 F CB -1.002 37.623 39.000 -0.624 0.000 1.023 754 F HN 0.259 nan 8.300 nan 0.000 0.480 755 T N -1.969 111.936 114.554 -1.082 0.000 3.023 755 T HA -0.002 4.349 4.350 0.002 0.000 0.266 755 T C 1.460 175.732 174.700 -0.714 0.000 1.093 755 T CA 1.247 62.709 62.100 -1.063 0.000 1.129 755 T CB -0.388 67.859 68.868 -1.034 0.000 0.899 755 T HN 0.202 nan 8.240 nan 0.000 0.491 756 N N 1.411 119.725 118.700 -0.642 0.000 2.428 756 N HA 0.117 4.858 4.740 0.002 0.000 0.181 756 N C 1.423 176.721 175.510 -0.355 0.000 1.028 756 N CA 1.328 54.055 53.050 -0.538 0.000 0.877 756 N CB 0.297 38.273 38.487 -0.852 0.000 1.064 756 N HN 0.500 nan 8.380 nan 0.000 0.434 757 V N -2.642 117.096 119.914 -0.293 0.000 3.078 757 V HA 0.394 4.515 4.120 0.002 0.000 0.344 757 V C 0.284 176.264 176.094 -0.189 0.000 1.409 757 V CA -0.532 61.664 62.300 -0.172 0.000 1.146 757 V CB -0.373 31.421 31.823 -0.049 0.000 1.126 757 V HN 0.209 nan 8.190 nan 0.000 0.513 758 N N 2.055 120.577 118.700 -0.297 0.000 2.727 758 N HA -0.262 4.479 4.740 0.002 0.000 0.249 758 N C 0.674 176.115 175.510 -0.114 0.000 1.048 758 N CA 1.149 54.045 53.050 -0.255 0.000 0.714 758 N CB -1.276 37.089 38.487 -0.203 0.000 0.959 758 N HN 1.048 nan 8.380 nan 0.000 0.544 759 S N -2.527 113.110 115.700 -0.104 0.000 3.270 759 S HA -0.291 4.180 4.470 0.002 0.000 0.293 759 S C 1.233 175.779 174.600 -0.090 0.000 1.278 759 S CA 1.414 59.558 58.200 -0.094 0.000 1.038 759 S CB -0.939 62.191 63.200 -0.116 0.000 1.218 759 S HN 0.724 nan 8.310 nan 0.000 0.659 760 R N -0.211 120.243 120.500 -0.076 0.000 2.236 760 R HA 0.281 4.622 4.340 0.002 0.000 0.208 760 R C 0.776 177.055 176.300 -0.034 0.000 1.036 760 R CA 0.935 57.006 56.100 -0.047 0.000 1.001 760 R CB 0.055 30.331 30.300 -0.039 0.000 0.896 760 R HN 0.502 nan 8.270 nan 0.000 0.464 761 M N -0.274 119.298 119.600 -0.047 0.000 2.578 761 M HA 0.284 4.765 4.480 0.002 0.000 0.276 761 M C -1.346 174.893 176.300 -0.102 0.000 1.245 761 M CA -0.776 54.499 55.300 -0.041 0.000 0.871 761 M CB 2.661 35.260 32.600 -0.003 0.000 1.722 761 M HN -0.166 nan 8.290 nan 0.000 0.473 762 L N 1.951 123.065 121.223 -0.182 0.000 2.325 762 L HA 0.201 4.542 4.340 0.002 0.000 0.284 762 L C -0.825 175.761 176.870 -0.473 0.000 1.089 762 L CA -0.210 54.357 54.840 -0.455 0.000 0.836 762 L CB -0.093 41.470 42.059 -0.827 0.000 1.184 762 L HN 0.588 nan 8.230 nan 0.000 0.444 763 Y N 3.967 124.016 120.300 -0.419 0.000 2.735 763 Y HA 0.119 4.670 4.550 0.002 0.000 0.354 763 Y C 0.860 176.621 175.900 -0.231 0.000 1.288 763 Y CA -0.257 57.687 58.100 -0.261 0.000 1.836 763 Y CB -0.248 38.094 38.460 -0.197 0.000 1.920 763 Y HN 0.464 nan 8.280 nan 0.000 0.438 764 F N 1.554 121.409 119.950 -0.159 0.000 2.126 764 F HA -0.003 4.525 4.527 0.001 0.000 0.299 764 F C 1.485 177.208 175.800 -0.129 0.000 1.096 764 F CA 1.115 59.008 58.000 -0.178 0.000 1.255 764 F CB -0.512 38.278 39.000 -0.350 0.000 0.997 764 F HN 0.345 nan 8.300 nan 0.000 0.479 765 A N -2.199 120.591 122.820 -0.050 0.000 2.601 765 A HA 0.520 4.841 4.320 0.002 0.000 0.291 765 A C -2.124 175.261 177.584 -0.331 0.000 1.075 765 A CA -1.015 50.971 52.037 -0.084 0.000 0.671 765 A CB 0.284 19.267 19.000 -0.028 0.000 1.277 765 A HN -0.149 nan 8.150 nan 0.000 0.417 766 P HA -0.140 nan 4.420 nan 0.000 0.216 766 P C 0.342 177.554 177.300 -0.147 0.000 1.150 766 P CA 1.975 64.984 63.100 -0.151 0.000 0.843 766 P CB 0.104 31.827 31.700 0.038 0.000 0.787 767 D N -1.713 118.645 120.400 -0.071 0.000 2.427 767 D HA 0.129 4.770 4.640 0.002 0.000 0.224 767 D C 0.038 176.349 176.300 0.018 0.000 1.157 767 D CA -0.147 53.849 54.000 -0.006 0.000 0.828 767 D CB -0.235 40.588 40.800 0.038 0.000 0.974 767 D HN 0.094 nan 8.370 nan 0.000 0.498 768 L N 0.798 121.989 121.223 -0.053 0.000 2.420 768 L HA 0.243 4.584 4.340 0.002 0.000 0.260 768 L C -1.659 175.236 176.870 0.040 0.000 1.508 768 L CA -0.542 54.302 54.840 0.008 0.000 0.835 768 L CB 1.404 43.450 42.059 -0.022 0.000 1.018 768 L HN -0.195 nan 8.230 nan 0.000 0.520 769 V N 2.699 122.634 119.914 0.034 0.000 2.370 769 V HA 0.451 4.572 4.120 0.002 0.000 0.279 769 V C -0.161 176.114 176.094 0.302 0.000 1.029 769 V CA -0.396 61.910 62.300 0.010 0.000 0.870 769 V CB 1.194 32.927 31.823 -0.149 0.000 0.984 769 V HN 0.239 nan 8.190 nan 0.000 0.451 770 F N 5.148 125.077 119.950 -0.036 0.000 2.411 770 F HA 0.475 5.002 4.527 0.001 0.000 0.350 770 F C 0.635 176.431 175.800 -0.007 0.000 1.114 770 F CA -1.226 56.789 58.000 0.024 0.000 1.135 770 F CB 1.145 40.221 39.000 0.126 0.000 1.120 770 F HN 0.688 nan 8.300 nan 0.000 0.495 771 N N 1.309 120.084 118.700 0.124 0.000 2.671 771 N HA 0.212 4.954 4.740 0.002 0.000 0.303 771 N C 0.651 176.235 175.510 0.122 0.000 1.277 771 N CA -0.612 52.499 53.050 0.101 0.000 0.933 771 N CB 0.377 38.918 38.487 0.090 0.000 1.190 771 N HN 0.315 nan 8.380 nan 0.000 0.600 772 E N -0.724 119.560 120.200 0.139 0.000 2.171 772 E HA -0.232 4.119 4.350 0.002 0.000 0.197 772 E C 1.226 177.973 176.600 0.244 0.000 0.997 772 E CA 1.292 57.813 56.400 0.203 0.000 0.810 772 E CB -0.411 29.402 29.700 0.189 0.000 0.738 772 E HN 0.671 nan 8.360 nan 0.000 0.467 773 Y N 1.294 121.632 120.300 0.065 0.000 2.184 773 Y HA -0.095 4.456 4.550 0.002 0.000 0.290 773 Y C 2.367 178.290 175.900 0.038 0.000 1.129 773 Y CA 1.548 59.671 58.100 0.038 0.000 1.144 773 Y CB -0.085 38.368 38.460 -0.011 0.000 0.995 773 Y HN -0.130 nan 8.280 nan 0.000 0.513 774 R N -0.539 119.881 120.500 -0.133 0.000 2.092 774 R HA -0.146 4.195 4.340 0.002 0.000 0.231 774 R C 2.307 178.421 176.300 -0.310 0.000 1.119 774 R CA 1.753 57.581 56.100 -0.453 0.000 0.970 774 R CB -0.303 29.509 30.300 -0.814 0.000 0.864 774 R HN 0.411 nan 8.270 nan 0.000 0.440 775 M N -1.179 118.423 119.600 0.003 0.000 2.202 775 M HA -0.211 4.270 4.480 0.002 0.000 0.262 775 M C 2.009 178.457 176.300 0.246 0.000 1.063 775 M CA 1.626 57.044 55.300 0.196 0.000 1.097 775 M CB -0.292 32.399 32.600 0.153 0.000 1.382 775 M HN 0.261 nan 8.290 nan 0.000 0.413 776 H N 0.061 119.200 119.070 0.115 0.000 2.343 776 H HA -0.074 4.483 4.556 0.001 0.000 0.303 776 H C 1.998 177.287 175.328 -0.066 0.000 1.068 776 H CA 1.591 57.668 56.048 0.049 0.000 1.359 776 H CB 0.227 29.949 29.762 -0.067 0.000 1.402 776 H HN -0.005 nan 8.280 nan 0.000 0.515 777 K N 0.434 120.769 120.400 -0.108 0.000 2.211 777 K HA -0.110 4.211 4.320 0.002 0.000 0.204 777 K C 2.163 178.806 176.600 0.070 0.000 1.047 777 K CA 1.310 57.523 56.287 -0.123 0.000 0.935 777 K CB -0.246 32.068 32.500 -0.310 0.000 0.728 777 K HN 0.428 nan 8.250 nan 0.000 0.452 778 S N -0.044 115.711 115.700 0.091 0.000 2.515 778 S HA -0.054 4.417 4.470 0.002 0.000 0.231 778 S C 0.495 175.348 174.600 0.422 0.000 0.987 778 S CA 0.480 58.861 58.200 0.301 0.000 0.936 778 S CB -0.364 63.024 63.200 0.312 0.000 0.766 778 S HN 0.385 nan 8.310 nan 0.000 0.528 779 R N -0.020 120.584 120.500 0.173 0.000 3.875 779 R HA -0.170 4.172 4.340 0.002 0.000 0.321 779 R C -0.008 176.412 176.300 0.201 0.000 1.196 779 R CA 1.429 57.589 56.100 0.101 0.000 0.868 779 R CB -2.537 27.756 30.300 -0.012 0.000 1.333 779 R HN 0.831 nan 8.270 nan 0.000 0.522 780 M N -3.961 115.677 119.600 0.063 0.000 3.731 780 M HA 0.228 4.709 4.480 0.002 0.000 0.442 780 M C 0.456 176.749 176.300 -0.012 0.000 1.776 780 M CA -0.616 54.594 55.300 -0.150 0.000 0.646 780 M CB 0.377 32.527 32.600 -0.750 0.000 1.439 780 M HN 0.030 nan 8.290 nan 0.000 0.523 781 Y N 2.300 122.580 120.300 -0.032 0.000 2.097 781 Y HA -0.269 4.282 4.550 0.001 0.000 0.282 781 Y C 2.659 178.571 175.900 0.020 0.000 1.152 781 Y CA 3.066 61.175 58.100 0.015 0.000 1.136 781 Y CB -0.014 38.462 38.460 0.026 0.000 0.975 781 Y HN 0.711 nan 8.280 nan 0.000 0.498 782 S N -0.201 115.608 115.700 0.182 0.000 2.374 782 S HA -0.335 4.136 4.470 0.002 0.000 0.227 782 S C 1.747 176.330 174.600 -0.028 0.000 1.037 782 S CA 1.747 60.002 58.200 0.091 0.000 1.024 782 S CB -0.749 62.522 63.200 0.118 0.000 0.861 782 S HN 0.627 nan 8.310 nan 0.000 0.456 783 Q N 0.461 120.233 119.800 -0.047 0.000 2.079 783 Q HA 0.091 4.433 4.340 0.002 0.000 0.200 783 Q C 2.539 178.494 176.000 -0.076 0.000 0.974 783 Q CA 1.585 57.348 55.803 -0.068 0.000 0.840 783 Q CB -0.984 27.680 28.738 -0.123 0.000 0.898 783 Q HN 0.679 nan 8.270 nan 0.000 0.430 784 C N -0.564 118.676 119.300 -0.099 0.000 2.429 784 C HA -0.094 4.367 4.460 0.002 0.000 0.277 784 C C 2.584 177.487 174.990 -0.146 0.000 1.262 784 C CA 0.536 59.502 59.018 -0.087 0.000 1.733 784 C CB -0.790 26.914 27.740 -0.061 0.000 2.010 784 C HN 0.351 nan 8.230 nan 0.000 0.483 785 V N 1.076 120.844 119.914 -0.244 0.000 2.332 785 V HA -0.247 3.874 4.120 0.002 0.000 0.248 785 V C 2.582 178.645 176.094 -0.053 0.000 1.055 785 V CA 1.907 64.094 62.300 -0.189 0.000 1.038 785 V CB -0.663 31.034 31.823 -0.210 0.000 0.651 785 V HN 0.519 nan 8.190 nan 0.000 0.450 786 R N -0.596 119.879 120.500 -0.042 0.000 2.096 786 R HA -0.101 4.241 4.340 0.002 0.000 0.235 786 R C 2.254 178.571 176.300 0.028 0.000 1.127 786 R CA 1.540 57.640 56.100 -0.001 0.000 0.968 786 R CB -0.389 29.902 30.300 -0.016 0.000 0.861 786 R HN 0.470 nan 8.270 nan 0.000 0.440 787 M N -0.243 119.353 119.600 -0.007 0.000 2.254 787 M HA -0.090 4.391 4.480 0.002 0.000 0.265 787 M C 2.416 178.695 176.300 -0.034 0.000 1.066 787 M CA 1.291 56.585 55.300 -0.009 0.000 1.123 787 M CB -0.231 32.356 32.600 -0.023 0.000 1.388 787 M HN 0.074 nan 8.290 nan 0.000 0.425 788 R N -0.415 120.055 120.500 -0.050 0.000 2.092 788 R HA -0.172 4.169 4.340 0.002 0.000 0.231 788 R C 2.383 178.637 176.300 -0.078 0.000 1.119 788 R CA 1.269 57.323 56.100 -0.076 0.000 0.970 788 R CB -0.344 29.910 30.300 -0.076 0.000 0.864 788 R HN 0.429 nan 8.270 nan 0.000 0.440 789 H N 0.500 119.513 119.070 -0.095 0.000 2.353 789 H HA -0.146 4.412 4.556 0.002 0.000 0.300 789 H C 1.969 177.211 175.328 -0.145 0.000 1.090 789 H CA 1.688 57.689 56.048 -0.078 0.000 1.327 789 H CB 0.104 29.879 29.762 0.022 0.000 1.383 789 H HN 0.228 nan 8.280 nan 0.000 0.508 790 L N 0.441 121.671 121.223 0.011 0.000 2.017 790 L HA -0.141 4.200 4.340 0.002 0.000 0.208 790 L C 2.786 179.480 176.870 -0.293 0.000 1.073 790 L CA 2.121 56.897 54.840 -0.106 0.000 0.745 790 L CB -1.173 40.873 42.059 -0.023 0.000 0.894 790 L HN 0.145 nan 8.230 nan 0.000 0.432 791 S N -1.224 114.385 115.700 -0.152 0.000 2.400 791 S HA -0.245 4.226 4.470 0.002 0.000 0.232 791 S C 1.940 176.383 174.600 -0.263 0.000 1.025 791 S CA 1.578 59.757 58.200 -0.035 0.000 0.993 791 S CB -0.244 62.924 63.200 -0.054 0.000 0.808 791 S HN 0.700 nan 8.310 nan 0.000 0.478 792 Q N -0.072 119.404 119.800 -0.541 0.000 2.230 792 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 792 Q C 2.052 177.315 176.000 -1.228 0.000 0.963 792 Q CA 0.958 56.150 55.803 -1.019 0.000 0.866 792 Q CB -0.086 27.791 28.738 -1.436 0.000 0.931 792 Q HN 0.507 nan 8.270 nan 0.000 0.452 793 E N 0.312 120.028 120.200 -0.807 0.000 2.160 793 E HA -0.165 4.186 4.350 0.002 0.000 0.195 793 E C 1.658 177.983 176.600 -0.458 0.000 0.991 793 E CA 0.940 57.083 56.400 -0.429 0.000 0.810 793 E CB -0.167 29.340 29.700 -0.322 0.000 0.742 793 E HN 0.343 nan 8.360 nan 0.000 0.466 794 F N 0.579 120.186 119.950 -0.573 0.000 2.161 794 F HA -0.092 4.437 4.527 0.002 0.000 0.300 794 F C 2.468 177.665 175.800 -1.005 0.000 1.089 794 F CA 1.390 58.964 58.000 -0.710 0.000 1.282 794 F CB -0.787 37.647 39.000 -0.943 0.000 1.010 794 F HN 0.094 nan 8.300 nan 0.000 0.485 795 G N -1.459 106.696 108.800 -1.075 0.000 2.426 795 G HA2 -0.154 3.807 3.960 0.002 0.000 0.214 795 G HA3 -0.154 3.807 3.960 0.002 0.000 0.214 795 G C 1.368 176.190 174.900 -0.131 0.000 1.156 795 G CA 0.175 44.897 45.100 -0.630 0.000 0.802 795 G HN 0.238 nan 8.290 nan 0.000 0.534 796 W N 0.751 121.948 121.300 -0.173 0.000 2.402 796 W HA 0.199 4.860 4.660 0.002 0.000 0.286 796 W C 2.020 178.501 176.519 -0.063 0.000 1.221 796 W CA 0.311 57.597 57.345 -0.098 0.000 1.257 796 W CB -0.709 28.681 29.460 -0.118 0.000 1.120 796 W HN 0.133 nan 8.180 nan 0.000 0.551 797 L N 0.031 121.337 121.223 0.139 0.000 2.607 797 L HA 0.104 4.445 4.340 0.002 0.000 0.228 797 L C 0.664 177.594 176.870 0.101 0.000 1.123 797 L CA 0.174 55.077 54.840 0.104 0.000 0.890 797 L CB -0.703 41.400 42.059 0.075 0.000 1.103 797 L HN -0.071 nan 8.230 nan 0.000 0.468 798 Q N 1.093 120.945 119.800 0.087 0.000 2.439 798 Q HA -0.207 4.134 4.340 0.002 0.000 0.325 798 Q C -0.257 175.844 176.000 0.168 0.000 1.372 798 Q CA 0.198 56.074 55.803 0.121 0.000 0.909 798 Q CB -0.932 27.879 28.738 0.122 0.000 1.167 798 Q HN 0.276 nan 8.270 nan 0.000 0.418 799 I N 1.497 122.191 120.570 0.206 0.000 2.598 799 I HA -0.008 4.163 4.170 0.002 0.000 0.284 799 I C 1.591 177.948 176.117 0.400 0.000 1.140 799 I CA 0.888 62.385 61.300 0.328 0.000 1.420 799 I CB 0.206 38.522 38.000 0.528 0.000 1.387 799 I HN 0.261 nan 8.210 nan 0.000 0.553 800 T N 4.631 119.368 114.554 0.305 0.000 2.899 800 T HA 0.309 4.660 4.350 0.002 0.000 0.284 800 T C -1.767 173.091 174.700 0.263 0.000 1.004 800 T CA -1.641 60.630 62.100 0.284 0.000 1.043 800 T CB 1.400 70.381 68.868 0.189 0.000 1.013 800 T HN 0.310 nan 8.240 nan 0.000 0.518 801 P HA -0.116 nan 4.420 nan 0.000 0.216 801 P C 1.463 178.788 177.300 0.041 0.000 1.150 801 P CA 1.081 64.259 63.100 0.130 0.000 0.843 801 P CB 0.048 31.873 31.700 0.208 0.000 0.787 802 Q N -0.381 119.470 119.800 0.085 0.000 2.123 802 Q HA -0.120 4.221 4.340 0.002 0.000 0.199 802 Q C 2.035 178.081 176.000 0.077 0.000 0.966 802 Q CA 1.404 57.249 55.803 0.070 0.000 0.845 802 Q CB -0.901 27.889 28.738 0.087 0.000 0.907 802 Q HN 0.417 nan 8.270 nan 0.000 0.439 803 E N -0.336 119.932 120.200 0.113 0.000 2.110 803 E HA -0.168 4.183 4.350 0.002 0.000 0.193 803 E C 1.587 178.276 176.600 0.148 0.000 0.988 803 E CA 0.835 57.321 56.400 0.143 0.000 0.804 803 E CB -0.236 29.572 29.700 0.179 0.000 0.745 803 E HN 0.303 nan 8.360 nan 0.000 0.458 804 F N 1.894 121.791 119.950 -0.087 0.000 2.046 804 F HA -0.219 4.309 4.527 0.002 0.000 0.297 804 F C 1.917 177.697 175.800 -0.033 0.000 1.123 804 F CA 1.444 59.332 58.000 -0.187 0.000 1.199 804 F CB -0.570 37.779 39.000 -1.084 0.000 0.972 804 F HN -0.103 nan 8.300 nan 0.000 0.474 805 L N -0.361 120.546 121.223 -0.526 0.000 2.021 805 L HA -0.347 3.994 4.340 0.002 0.000 0.215 805 L C 2.916 179.695 176.870 -0.152 0.000 1.074 805 L CA 1.707 56.273 54.840 -0.457 0.000 0.760 805 L CB -1.207 40.745 42.059 -0.179 0.000 0.889 805 L HN 0.482 nan 8.230 nan 0.000 0.433 806 C N 0.075 119.384 119.300 0.014 0.000 2.432 806 C HA -0.184 4.277 4.460 0.002 0.000 0.277 806 C C 2.951 178.034 174.990 0.156 0.000 1.249 806 C CA 0.904 60.036 59.018 0.191 0.000 1.725 806 C CB -0.515 27.366 27.740 0.236 0.000 2.028 806 C HN 0.442 nan 8.230 nan 0.000 0.477 807 M N 0.252 119.901 119.600 0.081 0.000 2.108 807 M HA -0.186 4.295 4.480 0.002 0.000 0.261 807 M C 2.309 178.499 176.300 -0.182 0.000 1.066 807 M CA 2.116 57.416 55.300 -0.001 0.000 1.107 807 M CB -0.717 31.948 32.600 0.109 0.000 1.356 807 M HN 0.424 nan 8.290 nan 0.000 0.406 808 K N 0.673 120.964 120.400 -0.182 0.000 2.026 808 K HA -0.137 4.184 4.320 0.002 0.000 0.208 808 K C 1.984 178.565 176.600 -0.033 0.000 1.048 808 K CA 1.557 57.715 56.287 -0.215 0.000 0.929 808 K CB -0.120 32.177 32.500 -0.339 0.000 0.713 808 K HN 0.274 nan 8.250 nan 0.000 0.439 809 A N 0.966 123.873 122.820 0.146 0.000 1.933 809 A HA -0.140 4.181 4.320 0.002 0.000 0.218 809 A C 1.998 179.619 177.584 0.061 0.000 1.175 809 A CA 1.207 53.406 52.037 0.269 0.000 0.628 809 A CB -0.544 18.691 19.000 0.392 0.000 0.814 809 A HN 0.372 nan 8.150 nan 0.000 0.444 810 L N -0.330 120.969 121.223 0.126 0.000 2.201 810 L HA -0.033 4.308 4.340 0.002 0.000 0.212 810 L C 2.196 179.074 176.870 0.012 0.000 1.105 810 L CA 1.292 56.220 54.840 0.146 0.000 0.775 810 L CB -0.476 41.694 42.059 0.185 0.000 0.913 810 L HN 0.407 nan 8.230 nan 0.000 0.440 811 L N -1.569 119.590 121.223 -0.107 0.000 2.083 811 L HA -0.224 4.117 4.340 0.002 0.000 0.209 811 L C 2.411 179.194 176.870 -0.144 0.000 1.083 811 L CA 0.768 55.514 54.840 -0.157 0.000 0.752 811 L CB -0.608 41.304 42.059 -0.244 0.000 0.899 811 L HN 0.324 nan 8.230 nan 0.000 0.433 812 L N -0.246 120.829 121.223 -0.247 0.000 2.081 812 L HA -0.188 4.153 4.340 0.002 0.000 0.212 812 L C 1.076 177.682 176.870 -0.440 0.000 1.080 812 L CA 1.840 56.428 54.840 -0.418 0.000 0.754 812 L CB -0.389 41.205 42.059 -0.775 0.000 0.893 812 L HN 0.063 nan 8.230 nan 0.000 0.433 813 F N -1.003 118.973 119.950 0.043 0.000 2.986 813 F HA 0.338 4.866 4.527 0.002 0.000 0.297 813 F C 1.299 177.198 175.800 0.166 0.000 1.210 813 F CA -0.188 57.886 58.000 0.125 0.000 1.346 813 F CB -0.497 38.316 39.000 -0.311 0.000 1.007 813 F HN -0.083 nan 8.300 nan 0.000 0.512 814 S N 0.758 116.567 115.700 0.182 0.000 2.730 814 S HA 0.391 4.862 4.470 0.002 0.000 0.244 814 S C 0.021 174.614 174.600 -0.011 0.000 1.022 814 S CA -0.158 58.065 58.200 0.040 0.000 1.014 814 S CB 0.357 63.508 63.200 -0.083 0.000 0.963 814 S HN 0.381 nan 8.310 nan 0.000 0.540 815 I N 2.407 123.017 120.570 0.067 0.000 2.637 815 I HA 0.443 4.614 4.170 0.002 0.000 0.285 815 I C -1.901 174.210 176.117 -0.010 0.000 1.222 815 I CA -0.850 60.441 61.300 -0.015 0.000 1.067 815 I CB 1.035 39.020 38.000 -0.024 0.000 1.279 815 I HN 0.181 nan 8.210 nan 0.000 0.441 816 I N 5.435 125.933 120.570 -0.121 0.000 2.969 816 I HA 0.731 4.902 4.170 0.002 0.000 0.307 816 I C -2.808 173.176 176.117 -0.222 0.000 1.149 816 I CA -2.417 58.774 61.300 -0.182 0.000 1.008 816 I CB 2.291 40.063 38.000 -0.379 0.000 1.232 816 I HN 0.202 nan 8.210 nan 0.000 0.435 817 P HA 0.042 nan 4.420 nan 0.000 0.268 817 P C 1.012 178.226 177.300 -0.143 0.000 1.204 817 P CA -0.118 62.862 63.100 -0.201 0.000 0.768 817 P CB 1.607 33.223 31.700 -0.140 0.000 0.842 818 V N 2.049 121.889 119.914 -0.124 0.000 2.453 818 V HA -0.221 3.900 4.120 0.002 0.000 0.252 818 V C 1.386 177.435 176.094 -0.074 0.000 1.068 818 V CA 2.076 64.324 62.300 -0.087 0.000 1.070 818 V CB -1.186 30.595 31.823 -0.071 0.000 0.664 818 V HN 0.521 nan 8.190 nan 0.000 0.461 819 D N 0.144 120.499 120.400 -0.074 0.000 2.324 819 D HA 0.343 4.984 4.640 0.002 0.000 0.235 819 D C 1.164 177.424 176.300 -0.067 0.000 1.095 819 D CA 1.025 54.988 54.000 -0.061 0.000 0.871 819 D CB -0.142 40.626 40.800 -0.053 0.000 0.906 819 D HN 0.539 nan 8.370 nan 0.000 0.522 820 G N -0.099 108.649 108.800 -0.087 0.000 2.855 820 G HA2 -0.244 3.717 3.960 0.002 0.000 0.352 820 G HA3 -0.244 3.717 3.960 0.002 0.000 0.352 820 G C -0.273 174.566 174.900 -0.102 0.000 1.415 820 G CA -0.588 44.450 45.100 -0.104 0.000 0.871 820 G HN 0.237 nan 8.290 nan 0.000 0.543 821 L N -0.580 120.572 121.223 -0.118 0.000 2.492 821 L HA 0.567 4.908 4.340 0.002 0.000 0.263 821 L C 1.930 178.754 176.870 -0.077 0.000 1.062 821 L CA -0.451 54.334 54.840 -0.090 0.000 0.817 821 L CB 0.830 42.821 42.059 -0.112 0.000 1.441 821 L HN 0.753 nan 8.230 nan 0.000 0.493 822 K N 0.698 121.044 120.400 -0.090 0.000 1.991 822 K HA -0.156 4.166 4.320 0.002 0.000 0.212 822 K C 0.911 177.451 176.600 -0.099 0.000 1.049 822 K CA 1.663 57.857 56.287 -0.156 0.000 0.932 822 K CB -0.051 32.236 32.500 -0.355 0.000 0.717 822 K HN 0.472 nan 8.250 nan 0.000 0.441 823 N N 0.710 119.396 118.700 -0.024 0.000 3.012 823 N HA 0.023 4.764 4.740 0.002 0.000 0.270 823 N C 0.003 175.532 175.510 0.031 0.000 1.469 823 N CA -0.023 53.023 53.050 -0.007 0.000 0.928 823 N CB 0.897 39.444 38.487 0.101 0.000 1.219 823 N HN 0.154 nan 8.380 nan 0.000 0.492 824 Q N 1.215 121.011 119.800 -0.007 0.000 2.248 824 Q HA -0.123 4.218 4.340 0.002 0.000 0.208 824 Q C 1.663 177.713 176.000 0.084 0.000 0.984 824 Q CA 1.568 57.390 55.803 0.032 0.000 0.875 824 Q CB 0.167 28.891 28.738 -0.024 0.000 0.910 824 Q HN 0.260 nan 8.270 nan 0.000 0.433 825 K N -0.455 119.927 120.400 -0.030 0.000 1.991 825 K HA -0.135 4.186 4.320 0.002 0.000 0.212 825 K C 1.756 178.378 176.600 0.036 0.000 1.049 825 K CA 1.492 57.735 56.287 -0.074 0.000 0.932 825 K CB -0.530 31.813 32.500 -0.263 0.000 0.717 825 K HN 0.268 nan 8.250 nan 0.000 0.441 826 F N 0.368 120.356 119.950 0.064 0.000 2.171 826 F HA -0.148 4.380 4.527 0.002 0.000 0.300 826 F C 2.355 178.181 175.800 0.042 0.000 1.090 826 F CA 0.666 58.689 58.000 0.039 0.000 1.293 826 F CB -1.099 37.922 39.000 0.035 0.000 1.013 826 F HN 0.057 nan 8.300 nan 0.000 0.486 827 F N 1.466 121.508 119.950 0.153 0.000 2.095 827 F HA -0.240 4.288 4.527 0.002 0.000 0.298 827 F C 2.204 178.007 175.800 0.005 0.000 1.104 827 F CA 1.893 59.931 58.000 0.065 0.000 1.232 827 F CB -0.466 38.586 39.000 0.086 0.000 0.987 827 F HN -0.102 nan 8.300 nan 0.000 0.475 828 D N 0.170 120.690 120.400 0.201 0.000 2.144 828 D HA -0.239 4.402 4.640 0.002 0.000 0.199 828 D C 2.076 178.343 176.300 -0.056 0.000 0.984 828 D CA 1.605 55.647 54.000 0.070 0.000 0.834 828 D CB -0.544 40.325 40.800 0.115 0.000 0.955 828 D HN 0.578 nan 8.370 nan 0.000 0.465 829 E N 0.320 120.510 120.200 -0.016 0.000 2.051 829 E HA -0.172 4.179 4.350 0.002 0.000 0.192 829 E C 2.137 178.668 176.600 -0.114 0.000 0.991 829 E CA 0.506 56.890 56.400 -0.028 0.000 0.799 829 E CB -0.103 29.630 29.700 0.054 0.000 0.748 829 E HN 0.045 nan 8.360 nan 0.000 0.449 830 L N 1.493 122.593 121.223 -0.205 0.000 2.046 830 L HA -0.132 4.209 4.340 0.002 0.000 0.208 830 L C 2.559 179.197 176.870 -0.388 0.000 1.077 830 L CA 1.897 56.550 54.840 -0.312 0.000 0.747 830 L CB -0.587 41.165 42.059 -0.511 0.000 0.896 830 L HN 0.093 nan 8.230 nan 0.000 0.432 831 R N -0.740 119.408 120.500 -0.586 0.000 2.073 831 R HA -0.230 4.112 4.340 0.002 0.000 0.234 831 R C 2.408 178.643 176.300 -0.109 0.000 1.134 831 R CA 2.144 57.989 56.100 -0.424 0.000 0.952 831 R CB -0.453 29.587 30.300 -0.433 0.000 0.850 831 R HN 0.480 nan 8.270 nan 0.000 0.433 832 M N 0.878 120.421 119.600 -0.095 0.000 2.106 832 M HA -0.220 4.261 4.480 0.002 0.000 0.259 832 M C 1.218 177.493 176.300 -0.043 0.000 1.068 832 M CA 1.928 57.211 55.300 -0.029 0.000 1.100 832 M CB -0.207 32.373 32.600 -0.033 0.000 1.351 832 M HN 0.161 nan 8.290 nan 0.000 0.404 833 N N -0.373 118.272 118.700 -0.091 0.000 2.188 833 N HA -0.146 4.595 4.740 0.002 0.000 0.184 833 N C 1.447 176.791 175.510 -0.277 0.000 1.018 833 N CA 1.495 54.432 53.050 -0.187 0.000 0.858 833 N CB -0.589 37.759 38.487 -0.231 0.000 0.989 833 N HN 0.520 nan 8.380 nan 0.000 0.426 834 Y N 1.179 121.349 120.300 -0.217 0.000 2.293 834 Y HA 0.080 4.631 4.550 0.002 0.000 0.291 834 Y C 2.259 178.133 175.900 -0.043 0.000 1.137 834 Y CA 0.554 58.570 58.100 -0.140 0.000 1.202 834 Y CB -0.216 38.268 38.460 0.041 0.000 0.990 834 Y HN 0.012 nan 8.280 nan 0.000 0.537 835 I N -0.066 120.599 120.570 0.157 0.000 2.315 835 I HA -0.285 3.886 4.170 0.002 0.000 0.248 835 I C 2.504 178.690 176.117 0.114 0.000 1.117 835 I CA 1.315 62.741 61.300 0.210 0.000 1.404 835 I CB -0.315 37.850 38.000 0.275 0.000 1.071 835 I HN 0.116 nan 8.210 nan 0.000 0.419 836 K N 0.986 121.383 120.400 -0.005 0.000 2.097 836 K HA -0.205 4.117 4.320 0.002 0.000 0.206 836 K C 1.880 178.414 176.600 -0.111 0.000 1.049 836 K CA 1.342 57.589 56.287 -0.067 0.000 0.933 836 K CB 0.086 32.515 32.500 -0.119 0.000 0.717 836 K HN 0.194 nan 8.250 nan 0.000 0.442 837 E N 0.916 120.979 120.200 -0.230 0.000 2.150 837 E HA -0.168 4.183 4.350 0.002 0.000 0.193 837 E C 1.932 178.509 176.600 -0.038 0.000 0.985 837 E CA 0.567 56.782 56.400 -0.308 0.000 0.814 837 E CB -0.184 28.971 29.700 -0.909 0.000 0.752 837 E HN 0.246 nan 8.360 nan 0.000 0.466 838 L N 1.789 123.048 121.223 0.060 0.000 2.141 838 L HA -0.130 4.211 4.340 0.002 0.000 0.209 838 L C 1.416 178.379 176.870 0.155 0.000 1.094 838 L CA 1.728 56.657 54.840 0.147 0.000 0.763 838 L CB -0.350 41.821 42.059 0.187 0.000 0.908 838 L HN -0.076 nan 8.230 nan 0.000 0.437 839 D N -0.801 119.679 120.400 0.133 0.000 2.144 839 D HA -0.187 4.454 4.640 0.002 0.000 0.200 839 D C 2.155 178.490 176.300 0.059 0.000 0.978 839 D CA 0.729 54.789 54.000 0.100 0.000 0.833 839 D CB -0.225 40.575 40.800 -0.001 0.000 0.961 839 D HN 0.315 nan 8.370 nan 0.000 0.470 840 R N 0.846 121.364 120.500 0.030 0.000 2.091 840 R HA -0.122 4.219 4.340 0.002 0.000 0.238 840 R C 2.127 178.461 176.300 0.056 0.000 1.136 840 R CA 0.740 56.854 56.100 0.024 0.000 0.959 840 R CB -0.239 30.060 30.300 -0.002 0.000 0.856 840 R HN 0.119 nan 8.270 nan 0.000 0.437 841 I N 1.031 121.651 120.570 0.082 0.000 2.286 841 I HA -0.256 3.915 4.170 0.002 0.000 0.248 841 I C 2.345 178.520 176.117 0.096 0.000 1.115 841 I CA 1.186 62.546 61.300 0.099 0.000 1.392 841 I CB -0.823 37.252 38.000 0.126 0.000 1.065 841 I HN 0.192 nan 8.210 nan 0.000 0.418 842 I N 0.686 121.319 120.570 0.104 0.000 2.277 842 I HA -0.158 4.014 4.170 0.002 0.000 0.243 842 I C 2.736 178.901 176.117 0.081 0.000 1.094 842 I CA 1.115 62.479 61.300 0.106 0.000 1.393 842 I CB -0.496 37.588 38.000 0.141 0.000 1.078 842 I HN 0.062 nan 8.210 nan 0.000 0.417 843 A N -0.055 122.804 122.820 0.064 0.000 1.933 843 A HA -0.187 4.134 4.320 0.002 0.000 0.218 843 A C 1.787 179.396 177.584 0.040 0.000 1.175 843 A CA 1.061 53.124 52.037 0.043 0.000 0.628 843 A CB -1.122 17.892 19.000 0.023 0.000 0.814 843 A HN 0.568 nan 8.150 nan 0.000 0.444 844 C N -0.098 119.229 119.300 0.044 0.000 3.479 844 C HA 0.391 4.852 4.460 0.002 0.000 0.546 844 C C 1.441 176.459 174.990 0.048 0.000 1.207 844 C CA 0.992 60.035 59.018 0.042 0.000 1.334 844 C CB -1.852 25.915 27.740 0.045 0.000 1.611 844 C HN 0.701 nan 8.230 nan 0.000 0.640 845 K N -0.223 120.204 120.400 0.046 0.000 3.124 845 K HA 0.074 4.395 4.320 0.002 0.000 0.239 845 K C 0.172 176.798 176.600 0.045 0.000 2.430 845 K CA 0.022 56.339 56.287 0.049 0.000 1.531 845 K CB -0.068 32.469 32.500 0.061 0.000 2.699 845 K HN 0.093 nan 8.250 nan 0.000 0.516 846 R N 1.585 122.114 120.500 0.048 0.000 2.827 846 R HA 0.137 4.478 4.340 0.002 0.000 0.269 846 R C 0.657 176.977 176.300 0.034 0.000 1.048 846 R CA 0.205 56.332 56.100 0.044 0.000 1.173 846 R CB 0.352 30.682 30.300 0.050 0.000 1.070 846 R HN 0.187 nan 8.270 nan 0.000 0.498 847 K N 0.415 120.832 120.400 0.029 0.000 2.312 847 K HA 0.160 4.481 4.320 0.002 0.000 0.206 847 K C 0.055 176.667 176.600 0.019 0.000 1.121 847 K CA 0.449 56.749 56.287 0.022 0.000 0.923 847 K CB 0.304 32.816 32.500 0.020 0.000 1.162 847 K HN 0.449 nan 8.250 nan 0.000 0.478 848 N N 1.870 120.582 118.700 0.020 0.000 2.513 848 N HA 0.080 4.821 4.740 0.002 0.000 0.274 848 N C -2.107 173.414 175.510 0.018 0.000 1.189 848 N CA -1.068 51.992 53.050 0.016 0.000 0.975 848 N CB 0.823 39.319 38.487 0.016 0.000 1.157 848 N HN 0.096 nan 8.380 nan 0.000 0.465 849 P HA -0.025 nan 4.420 nan 0.000 0.233 849 P C 0.719 178.029 177.300 0.017 0.000 1.167 849 P CA 0.968 64.074 63.100 0.010 0.000 0.770 849 P CB 0.248 31.949 31.700 0.001 0.000 0.837 850 T N 0.176 114.740 114.554 0.017 0.000 2.812 850 T HA -0.093 4.258 4.350 0.002 0.000 0.264 850 T C 2.167 176.887 174.700 0.032 0.000 1.042 850 T CA 1.937 64.048 62.100 0.018 0.000 1.140 850 T CB -0.652 68.223 68.868 0.012 0.000 0.870 850 T HN 0.314 nan 8.240 nan 0.000 0.445 851 S N 0.996 116.718 115.700 0.037 0.000 2.371 851 S HA -0.104 4.367 4.470 0.002 0.000 0.224 851 S C 2.363 177.006 174.600 0.072 0.000 1.029 851 S CA 0.831 59.062 58.200 0.052 0.000 0.978 851 S CB -1.193 62.035 63.200 0.048 0.000 0.833 851 S HN 0.561 nan 8.310 nan 0.000 0.466 852 C N 1.831 121.170 119.300 0.065 0.000 2.436 852 C HA 0.009 4.470 4.460 0.002 0.000 0.277 852 C C 3.328 178.387 174.990 0.116 0.000 1.241 852 C CA 1.142 60.209 59.018 0.082 0.000 1.721 852 C CB -1.600 26.169 27.740 0.048 0.000 2.043 852 C HN 0.653 nan 8.230 nan 0.000 0.472 853 S N -0.053 115.698 115.700 0.085 0.000 2.359 853 S HA -0.217 4.254 4.470 0.002 0.000 0.224 853 S C 2.028 176.737 174.600 0.182 0.000 1.035 853 S CA 1.486 59.753 58.200 0.112 0.000 1.018 853 S CB -0.464 62.769 63.200 0.056 0.000 0.876 853 S HN 0.606 nan 8.310 nan 0.000 0.448 854 R N 0.930 121.505 120.500 0.126 0.000 2.083 854 R HA -0.138 4.203 4.340 0.002 0.000 0.237 854 R C 2.454 178.875 176.300 0.202 0.000 1.137 854 R CA 1.599 57.779 56.100 0.133 0.000 0.951 854 R CB -0.202 30.142 30.300 0.074 0.000 0.851 854 R HN 0.104 nan 8.270 nan 0.000 0.434 855 R N 0.166 120.768 120.500 0.171 0.000 2.083 855 R HA -0.169 4.172 4.340 0.002 0.000 0.237 855 R C 2.019 178.424 176.300 0.175 0.000 1.137 855 R CA 1.944 58.140 56.100 0.160 0.000 0.951 855 R CB -1.138 29.247 30.300 0.140 0.000 0.851 855 R HN 0.319 nan 8.270 nan 0.000 0.434 856 F N -0.165 119.828 119.950 0.072 0.000 2.126 856 F HA -0.246 4.282 4.527 0.002 0.000 0.299 856 F C 1.968 177.793 175.800 0.041 0.000 1.096 856 F CA 1.895 59.910 58.000 0.025 0.000 1.255 856 F CB -0.691 38.315 39.000 0.009 0.000 0.997 856 F HN 0.185 nan 8.300 nan 0.000 0.479 857 Y N 1.239 121.617 120.300 0.130 0.000 2.097 857 Y HA -0.312 4.238 4.550 0.001 0.000 0.282 857 Y C 2.493 178.391 175.900 -0.004 0.000 1.152 857 Y CA 2.367 60.523 58.100 0.094 0.000 1.136 857 Y CB -0.764 37.764 38.460 0.114 0.000 0.975 857 Y HN 0.223 nan 8.280 nan 0.000 0.498 858 Q N -0.077 119.776 119.800 0.088 0.000 2.030 858 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 858 Q C 2.367 178.306 176.000 -0.101 0.000 0.986 858 Q CA 2.131 57.932 55.803 -0.003 0.000 0.843 858 Q CB -0.431 28.359 28.738 0.088 0.000 0.904 858 Q HN 0.512 nan 8.270 nan 0.000 0.420 859 L N 0.700 121.851 121.223 -0.120 0.000 2.012 859 L HA -0.197 4.144 4.340 0.002 0.000 0.210 859 L C 2.834 179.554 176.870 -0.250 0.000 1.073 859 L CA 1.711 56.462 54.840 -0.147 0.000 0.748 859 L CB -1.257 40.702 42.059 -0.165 0.000 0.891 859 L HN 0.452 nan 8.230 nan 0.000 0.431 860 T N -2.986 111.275 114.554 -0.489 0.000 2.788 860 T HA -0.173 4.178 4.350 0.002 0.000 0.268 860 T C 1.923 176.572 174.700 -0.085 0.000 1.044 860 T CA 0.746 62.528 62.100 -0.531 0.000 1.139 860 T CB -0.195 68.124 68.868 -0.914 0.000 0.867 860 T HN 0.109 nan 8.240 nan 0.000 0.454 861 K N 0.723 121.039 120.400 -0.139 0.000 2.097 861 K HA 0.105 4.426 4.320 0.002 0.000 0.206 861 K C 2.228 178.819 176.600 -0.016 0.000 1.049 861 K CA 0.711 56.924 56.287 -0.123 0.000 0.933 861 K CB -0.731 31.558 32.500 -0.351 0.000 0.717 861 K HN 0.344 nan 8.250 nan 0.000 0.442 862 L N 1.186 122.395 121.223 -0.024 0.000 2.027 862 L HA -0.092 4.250 4.340 0.002 0.000 0.206 862 L C 2.116 179.035 176.870 0.082 0.000 1.074 862 L CA 1.332 56.189 54.840 0.027 0.000 0.745 862 L CB -0.453 41.621 42.059 0.026 0.000 0.898 862 L HN 0.044 nan 8.230 nan 0.000 0.433 863 L N -0.608 120.651 121.223 0.061 0.000 2.017 863 L HA -0.229 4.112 4.340 0.002 0.000 0.208 863 L C 2.223 179.135 176.870 0.071 0.000 1.073 863 L CA 1.414 56.271 54.840 0.028 0.000 0.745 863 L CB -0.793 41.298 42.059 0.054 0.000 0.894 863 L HN 0.280 nan 8.230 nan 0.000 0.432 864 D N -0.502 119.999 120.400 0.169 0.000 2.144 864 D HA -0.163 4.478 4.640 0.002 0.000 0.199 864 D C 2.352 178.791 176.300 0.231 0.000 0.984 864 D CA 1.608 55.762 54.000 0.256 0.000 0.834 864 D CB -0.195 40.857 40.800 0.420 0.000 0.955 864 D HN 0.342 nan 8.370 nan 0.000 0.465 865 S N -0.173 115.620 115.700 0.156 0.000 2.500 865 S HA -0.098 4.373 4.470 0.002 0.000 0.239 865 S C 2.031 176.699 174.600 0.114 0.000 0.989 865 S CA 0.552 58.827 58.200 0.126 0.000 0.951 865 S CB -0.386 62.872 63.200 0.098 0.000 0.759 865 S HN 0.089 nan 8.310 nan 0.000 0.523 866 V N 1.448 121.423 119.914 0.103 0.000 2.407 866 V HA -0.103 4.018 4.120 0.002 0.000 0.245 866 V C 2.936 179.050 176.094 0.034 0.000 1.041 866 V CA 1.465 63.813 62.300 0.080 0.000 1.040 866 V CB -0.741 31.116 31.823 0.058 0.000 0.671 866 V HN 0.419 nan 8.190 nan 0.000 0.455 867 Q N -0.172 119.639 119.800 0.019 0.000 2.045 867 Q HA -0.189 4.152 4.340 0.002 0.000 0.206 867 Q C 0.412 176.453 176.000 0.068 0.000 0.991 867 Q CA 2.272 58.067 55.803 -0.013 0.000 0.851 867 Q CB -2.212 26.433 28.738 -0.156 0.000 0.911 867 Q HN 0.487 nan 8.270 nan 0.000 0.418 868 P HA -0.141 nan 4.420 nan 0.000 0.216 868 P C 1.503 178.832 177.300 0.048 0.000 1.153 868 P CA 1.161 64.323 63.100 0.103 0.000 0.858 868 P CB -0.211 31.547 31.700 0.096 0.000 0.789 869 I N -0.778 119.811 120.570 0.032 0.000 2.163 869 I HA -0.276 3.895 4.170 0.002 0.000 0.243 869 I C 2.361 178.451 176.117 -0.046 0.000 1.085 869 I CA 1.619 62.921 61.300 0.004 0.000 1.347 869 I CB -0.974 37.036 38.000 0.018 0.000 1.044 869 I HN -0.080 nan 8.210 nan 0.000 0.408 870 A N 0.756 123.525 122.820 -0.085 0.000 1.902 870 A HA -0.248 4.073 4.320 0.002 0.000 0.217 870 A C 2.485 179.914 177.584 -0.258 0.000 1.181 870 A CA 1.743 53.635 52.037 -0.241 0.000 0.623 870 A CB -0.686 18.164 19.000 -0.250 0.000 0.818 870 A HN 0.345 nan 8.150 nan 0.000 0.443 871 R N -0.198 120.279 120.500 -0.038 0.000 2.096 871 R HA -0.144 4.197 4.340 0.002 0.000 0.235 871 R C 1.940 178.291 176.300 0.084 0.000 1.127 871 R CA 1.633 57.787 56.100 0.089 0.000 0.968 871 R CB -0.248 30.111 30.300 0.098 0.000 0.861 871 R HN 0.695 nan 8.270 nan 0.000 0.440 872 E N 0.227 120.455 120.200 0.047 0.000 2.150 872 E HA -0.172 4.179 4.350 0.002 0.000 0.193 872 E C 2.004 178.672 176.600 0.113 0.000 0.985 872 E CA 1.067 57.515 56.400 0.080 0.000 0.814 872 E CB 0.014 29.744 29.700 0.051 0.000 0.752 872 E HN 0.389 nan 8.360 nan 0.000 0.466 873 L N -0.422 120.819 121.223 0.029 0.000 2.179 873 L HA -0.095 4.246 4.340 0.002 0.000 0.208 873 L C 2.160 179.127 176.870 0.162 0.000 1.096 873 L CA 0.843 55.715 54.840 0.053 0.000 0.779 873 L CB -0.400 41.603 42.059 -0.093 0.000 0.922 873 L HN 0.192 nan 8.230 nan 0.000 0.443 874 H N -0.871 118.254 119.070 0.091 0.000 2.387 874 H HA -0.223 4.334 4.556 0.002 0.000 0.299 874 H C 2.317 177.758 175.328 0.187 0.000 1.090 874 H CA 1.243 57.350 56.048 0.099 0.000 1.332 874 H CB 0.333 30.099 29.762 0.006 0.000 1.386 874 H HN 0.207 nan 8.280 nan 0.000 0.516 875 Q N 0.218 120.205 119.800 0.311 0.000 2.187 875 Q HA -0.105 4.236 4.340 0.002 0.000 0.199 875 Q C 1.837 178.047 176.000 0.351 0.000 0.957 875 Q CA 1.102 57.079 55.803 0.290 0.000 0.857 875 Q CB -0.262 28.602 28.738 0.210 0.000 0.929 875 Q HN 0.460 nan 8.270 nan 0.000 0.453 876 F N -0.233 119.842 119.950 0.208 0.000 2.206 876 F HA -0.059 4.468 4.527 0.001 0.000 0.298 876 F C 2.226 178.170 175.800 0.240 0.000 1.090 876 F CA 1.792 59.910 58.000 0.197 0.000 1.323 876 F CB -0.483 38.611 39.000 0.157 0.000 1.028 876 F HN 0.145 nan 8.300 nan 0.000 0.492 877 T N -0.552 114.288 114.554 0.476 0.000 2.985 877 T HA -0.171 4.180 4.350 0.002 0.000 0.266 877 T C 1.826 176.711 174.700 0.308 0.000 1.076 877 T CA 1.289 63.660 62.100 0.452 0.000 1.135 877 T CB -0.658 68.528 68.868 0.531 0.000 0.890 877 T HN 0.329 nan 8.240 nan 0.000 0.480 878 F N 2.136 122.174 119.950 0.147 0.000 2.084 878 F HA 0.029 4.557 4.527 0.001 0.000 0.296 878 F C 2.009 177.792 175.800 -0.028 0.000 1.111 878 F CA 1.998 60.026 58.000 0.047 0.000 1.224 878 F CB -0.777 38.262 39.000 0.064 0.000 0.991 878 F HN 0.190 nan 8.300 nan 0.000 0.471 879 D N 0.062 120.393 120.400 -0.115 0.000 2.178 879 D HA -0.196 4.445 4.640 0.002 0.000 0.201 879 D C 2.094 178.236 176.300 -0.263 0.000 0.980 879 D CA 1.130 54.973 54.000 -0.262 0.000 0.842 879 D CB -0.273 40.478 40.800 -0.081 0.000 0.948 879 D HN 0.316 nan 8.370 nan 0.000 0.472 880 L N -0.030 121.080 121.223 -0.187 0.000 2.093 880 L HA 0.031 4.372 4.340 0.002 0.000 0.208 880 L C 1.972 178.796 176.870 -0.076 0.000 1.085 880 L CA 1.186 55.988 54.840 -0.062 0.000 0.755 880 L CB -0.714 41.400 42.059 0.093 0.000 0.904 880 L HN 0.197 nan 8.230 nan 0.000 0.435 881 L N -0.766 120.247 121.223 -0.350 0.000 2.141 881 L HA -0.130 4.211 4.340 0.002 0.000 0.209 881 L C 2.191 178.787 176.870 -0.457 0.000 1.094 881 L CA 1.540 55.932 54.840 -0.746 0.000 0.763 881 L CB -0.502 41.017 42.059 -0.901 0.000 0.908 881 L HN 0.205 nan 8.230 nan 0.000 0.437 882 I N -0.377 119.943 120.570 -0.418 0.000 2.394 882 I HA -0.205 3.966 4.170 0.002 0.000 0.251 882 I C 1.880 177.901 176.117 -0.160 0.000 1.136 882 I CA 1.310 62.425 61.300 -0.308 0.000 1.425 882 I CB -1.106 36.668 38.000 -0.378 0.000 1.079 882 I HN 0.350 nan 8.210 nan 0.000 0.425 883 K N 0.324 120.646 120.400 -0.131 0.000 2.373 883 K HA 0.108 4.429 4.320 0.002 0.000 0.202 883 K C 1.911 178.514 176.600 0.006 0.000 1.025 883 K CA 0.381 56.645 56.287 -0.040 0.000 1.115 883 K CB 0.358 32.838 32.500 -0.035 0.000 0.858 883 K HN 0.220 nan 8.250 nan 0.000 0.525 884 S N 1.159 116.834 115.700 -0.042 0.000 2.378 884 S HA -0.297 4.174 4.470 0.002 0.000 0.229 884 S C 1.786 176.367 174.600 -0.032 0.000 1.052 884 S CA 1.343 59.539 58.200 -0.006 0.000 1.084 884 S CB -0.702 62.448 63.200 -0.083 0.000 0.950 884 S HN 0.362 nan 8.310 nan 0.000 0.440 885 H N 1.263 120.362 119.070 0.048 0.000 2.421 885 H HA 0.097 4.654 4.556 0.002 0.000 0.298 885 H C 2.182 177.534 175.328 0.040 0.000 1.087 885 H CA 1.685 57.756 56.048 0.038 0.000 1.330 885 H CB -0.385 29.385 29.762 0.014 0.000 1.388 885 H HN 0.509 nan 8.280 nan 0.000 0.526 886 M N 0.315 120.001 119.600 0.145 0.000 2.200 886 M HA -0.073 4.408 4.480 0.002 0.000 0.265 886 M C 2.031 178.390 176.300 0.099 0.000 1.066 886 M CA 1.058 56.416 55.300 0.097 0.000 1.127 886 M CB 0.182 32.819 32.600 0.062 0.000 1.379 886 M HN 0.081 nan 8.290 nan 0.000 0.420 887 V N -3.720 116.269 119.914 0.125 0.000 3.542 887 V HA 0.247 4.368 4.120 0.002 0.000 0.296 887 V C 0.469 176.660 176.094 0.162 0.000 1.364 887 V CA -0.163 62.246 62.300 0.183 0.000 1.118 887 V CB -0.617 31.406 31.823 0.333 0.000 0.972 887 V HN 0.481 nan 8.190 nan 0.000 0.430 888 S N -0.939 114.827 115.700 0.111 0.000 3.749 888 S HA -0.129 4.342 4.470 0.002 0.000 0.348 888 S C 0.078 174.697 174.600 0.033 0.000 1.045 888 S CA 0.634 58.880 58.200 0.077 0.000 1.051 888 S CB -2.218 61.027 63.200 0.074 0.000 0.898 888 S HN 0.690 nan 8.310 nan 0.000 0.472 889 V N 1.738 121.666 119.914 0.023 0.000 2.427 889 V HA 0.358 4.479 4.120 0.002 0.000 0.286 889 V C 0.328 176.406 176.094 -0.027 0.000 1.034 889 V CA -0.724 61.547 62.300 -0.049 0.000 0.893 889 V CB 1.674 33.468 31.823 -0.048 0.000 0.982 889 V HN 0.348 nan 8.190 nan 0.000 0.452 890 D N 3.861 124.197 120.400 -0.106 0.000 2.249 890 D HA 0.380 5.021 4.640 0.002 0.000 0.246 890 D C -0.828 175.370 176.300 -0.170 0.000 1.114 890 D CA 0.155 54.114 54.000 -0.069 0.000 0.854 890 D CB 1.458 42.220 40.800 -0.063 0.000 1.132 890 D HN 0.278 nan 8.370 nan 0.000 0.461 891 F N 2.656 122.557 119.950 -0.081 0.000 2.402 891 F HA 0.298 4.826 4.527 0.001 0.000 0.355 891 F C -1.567 174.200 175.800 -0.056 0.000 1.123 891 F CA -1.716 56.243 58.000 -0.068 0.000 1.021 891 F CB 1.433 40.388 39.000 -0.074 0.000 1.160 891 F HN 0.100 nan 8.300 nan 0.000 0.451 892 P HA 0.049 nan 4.420 nan 0.000 0.278 892 P C 0.534 177.863 177.300 0.047 0.000 1.270 892 P CA -0.046 63.071 63.100 0.028 0.000 0.800 892 P CB 0.718 32.406 31.700 -0.019 0.000 1.142 893 E N -0.550 119.658 120.200 0.015 0.000 1.992 893 E HA -0.189 4.163 4.350 0.002 0.000 0.202 893 E C 1.866 178.464 176.600 -0.004 0.000 1.007 893 E CA 1.524 57.929 56.400 0.008 0.000 0.857 893 E CB -0.539 29.159 29.700 -0.003 0.000 0.796 893 E HN 0.365 nan 8.360 nan 0.000 0.486 894 M N 0.155 119.736 119.600 -0.032 0.000 2.144 894 M HA -0.206 4.275 4.480 0.002 0.000 0.260 894 M C 2.388 178.637 176.300 -0.084 0.000 1.067 894 M CA 1.186 56.447 55.300 -0.065 0.000 1.095 894 M CB -0.393 32.148 32.600 -0.098 0.000 1.365 894 M HN 0.176 nan 8.290 nan 0.000 0.406 895 M N 0.592 120.152 119.600 -0.067 0.000 2.082 895 M HA -0.164 4.317 4.480 0.002 0.000 0.258 895 M C 2.556 178.903 176.300 0.077 0.000 1.069 895 M CA 2.170 57.454 55.300 -0.027 0.000 1.102 895 M CB -1.436 31.203 32.600 0.065 0.000 1.336 895 M HN 0.424 nan 8.290 nan 0.000 0.404 896 A N -0.610 122.261 122.820 0.086 0.000 1.897 896 A HA -0.170 4.151 4.320 0.002 0.000 0.215 896 A C 2.080 179.656 177.584 -0.015 0.000 1.181 896 A CA 1.904 53.938 52.037 -0.005 0.000 0.620 896 A CB -0.615 18.381 19.000 -0.008 0.000 0.821 896 A HN 0.483 nan 8.150 nan 0.000 0.443 897 E N 0.524 120.723 120.200 -0.003 0.000 2.023 897 E HA -0.177 4.174 4.350 0.002 0.000 0.196 897 E C 1.703 178.314 176.600 0.019 0.000 1.003 897 E CA 1.873 58.273 56.400 0.001 0.000 0.809 897 E CB -0.413 29.281 29.700 -0.009 0.000 0.755 897 E HN 0.606 nan 8.360 nan 0.000 0.449 898 I N 0.232 120.803 120.570 0.002 0.000 2.286 898 I HA -0.216 3.955 4.170 0.002 0.000 0.248 898 I C 2.251 178.459 176.117 0.151 0.000 1.115 898 I CA 0.930 62.255 61.300 0.041 0.000 1.392 898 I CB -0.239 37.713 38.000 -0.080 0.000 1.065 898 I HN 0.192 nan 8.210 nan 0.000 0.418 899 I N 0.383 121.045 120.570 0.153 0.000 2.546 899 I HA -0.202 3.969 4.170 0.002 0.000 0.255 899 I C 2.442 178.686 176.117 0.211 0.000 1.163 899 I CA 1.367 62.809 61.300 0.237 0.000 1.457 899 I CB -0.178 37.949 38.000 0.212 0.000 1.092 899 I HN 0.271 nan 8.210 nan 0.000 0.434 900 S N -1.006 114.768 115.700 0.123 0.000 2.535 900 S HA 0.125 4.596 4.470 0.002 0.000 0.214 900 S C 1.411 176.083 174.600 0.119 0.000 0.980 900 S CA 0.021 58.301 58.200 0.132 0.000 0.907 900 S CB 0.292 63.517 63.200 0.042 0.000 0.790 900 S HN 0.187 nan 8.310 nan 0.000 0.510 901 V N 0.394 120.370 119.914 0.103 0.000 2.996 901 V HA 0.139 4.261 4.120 0.002 0.000 0.235 901 V C 2.420 178.579 176.094 0.108 0.000 1.205 901 V CA 0.308 62.660 62.300 0.087 0.000 1.225 901 V CB -0.114 31.748 31.823 0.065 0.000 0.995 901 V HN 0.264 nan 8.190 nan 0.000 0.484 902 Q N 0.330 120.219 119.800 0.148 0.000 2.061 902 Q HA 0.033 4.374 4.340 0.002 0.000 0.195 902 Q C 2.394 178.505 176.000 0.185 0.000 0.967 902 Q CA 1.351 57.298 55.803 0.240 0.000 0.829 902 Q CB -0.715 28.184 28.738 0.268 0.000 0.900 902 Q HN 0.459 nan 8.270 nan 0.000 0.450 903 V N 2.359 122.367 119.914 0.156 0.000 2.278 903 V HA -0.239 3.882 4.120 0.002 0.000 0.251 903 V C -0.646 175.362 176.094 -0.142 0.000 1.062 903 V CA 2.327 64.622 62.300 -0.008 0.000 1.038 903 V CB -1.915 29.984 31.823 0.127 0.000 0.646 903 V HN 0.224 nan 8.190 nan 0.000 0.447 904 P HA -0.165 nan 4.420 nan 0.000 0.216 904 P C 1.595 178.783 177.300 -0.187 0.000 1.150 904 P CA 1.414 64.368 63.100 -0.243 0.000 0.843 904 P CB -0.101 31.519 31.700 -0.133 0.000 0.787 905 K N -0.841 119.488 120.400 -0.118 0.000 2.147 905 K HA -0.095 4.226 4.320 0.002 0.000 0.205 905 K C 2.001 178.475 176.600 -0.209 0.000 1.049 905 K CA 1.154 57.359 56.287 -0.137 0.000 0.936 905 K CB -0.502 31.936 32.500 -0.102 0.000 0.722 905 K HN 0.240 nan 8.250 nan 0.000 0.446 906 I N 0.890 121.310 120.570 -0.251 0.000 2.277 906 I HA -0.229 3.942 4.170 0.002 0.000 0.243 906 I C 2.098 178.099 176.117 -0.194 0.000 1.094 906 I CA 1.009 62.150 61.300 -0.266 0.000 1.393 906 I CB -0.216 37.577 38.000 -0.345 0.000 1.078 906 I HN 0.077 nan 8.210 nan 0.000 0.417 907 L N 0.582 121.678 121.223 -0.212 0.000 2.201 907 L HA -0.144 4.197 4.340 0.002 0.000 0.212 907 L C 2.657 179.436 176.870 -0.151 0.000 1.105 907 L CA 1.363 56.095 54.840 -0.180 0.000 0.775 907 L CB -0.601 41.293 42.059 -0.275 0.000 0.913 907 L HN 0.349 nan 8.230 nan 0.000 0.440 908 S N -1.013 114.593 115.700 -0.158 0.000 2.470 908 S HA 0.119 4.590 4.470 0.002 0.000 0.225 908 S C 1.601 176.146 174.600 -0.092 0.000 1.006 908 S CA 0.554 58.684 58.200 -0.116 0.000 0.934 908 S CB 0.483 63.616 63.200 -0.111 0.000 0.778 908 S HN 0.513 nan 8.310 nan 0.000 0.517 909 G N 1.256 109.993 108.800 -0.105 0.000 2.184 909 G HA2 -0.200 3.761 3.960 0.002 0.000 0.206 909 G HA3 -0.200 3.761 3.960 0.002 0.000 0.206 909 G C 0.825 175.664 174.900 -0.102 0.000 0.995 909 G CA 0.209 45.256 45.100 -0.087 0.000 0.651 909 G HN 0.415 nan 8.290 nan 0.000 0.511 910 K N -0.377 119.949 120.400 -0.123 0.000 2.217 910 K HA 0.207 4.528 4.320 0.002 0.000 0.202 910 K C 0.597 177.084 176.600 -0.189 0.000 1.051 910 K CA 1.210 57.418 56.287 -0.131 0.000 0.952 910 K CB 0.421 32.850 32.500 -0.118 0.000 0.736 910 K HN 0.350 nan 8.250 nan 0.000 0.453 911 V N 2.459 122.222 119.914 -0.251 0.000 2.483 911 V HA 0.234 4.355 4.120 0.002 0.000 0.297 911 V C -0.641 175.304 176.094 -0.248 0.000 1.027 911 V CA -0.853 61.237 62.300 -0.350 0.000 0.855 911 V CB 1.757 33.171 31.823 -0.681 0.000 0.995 911 V HN 0.055 nan 8.190 nan 0.000 0.424 912 K N 4.980 125.268 120.400 -0.187 0.000 2.375 912 K HA 0.613 4.934 4.320 0.002 0.000 0.249 912 K C -2.898 173.626 176.600 -0.127 0.000 0.942 912 K CA -1.918 54.298 56.287 -0.118 0.000 0.806 912 K CB 2.784 35.250 32.500 -0.056 0.000 1.227 912 K HN 0.303 nan 8.250 nan 0.000 0.430 913 P HA 0.142 nan 4.420 nan 0.000 0.273 913 P C -0.581 176.557 177.300 -0.270 0.000 1.250 913 P CA -0.172 62.776 63.100 -0.253 0.000 0.793 913 P CB 0.486 31.933 31.700 -0.422 0.000 1.011 914 I N 1.540 121.930 120.570 -0.300 0.000 2.337 914 I HA 0.249 4.420 4.170 0.002 0.000 0.285 914 I C -0.302 175.607 176.117 -0.348 0.000 1.041 914 I CA -0.567 60.593 61.300 -0.233 0.000 1.199 914 I CB 0.092 37.999 38.000 -0.155 0.000 1.370 914 I HN 0.280 nan 8.210 nan 0.000 0.470 915 Y N 4.413 124.633 120.300 -0.133 0.000 2.301 915 Y HA 0.216 4.768 4.550 0.003 0.000 0.325 915 Y C 0.835 176.629 175.900 -0.176 0.000 1.203 915 Y CA -0.045 57.991 58.100 -0.106 0.000 1.255 915 Y CB 0.955 39.411 38.460 -0.006 0.000 1.232 915 Y HN 0.417 nan 8.280 nan 0.000 0.501 916 F N -0.465 119.536 119.950 0.085 0.000 2.179 916 F HA -0.053 4.474 4.527 0.001 0.000 0.292 916 F C 1.230 176.901 175.800 -0.216 0.000 1.089 916 F CA 0.863 58.786 58.000 -0.128 0.000 1.295 916 F CB 0.138 38.943 39.000 -0.325 0.000 1.041 916 F HN 0.494 nan 8.300 nan 0.000 0.487 917 H N -0.936 118.306 119.070 0.285 0.000 2.570 917 H HA 0.416 4.973 4.556 0.002 0.000 0.342 917 H C -0.097 175.279 175.328 0.080 0.000 1.245 917 H CA -0.289 55.853 56.048 0.156 0.000 1.318 917 H CB 0.967 30.782 29.762 0.089 0.000 1.694 917 H HN -0.086 nan 8.280 nan 0.000 0.592 918 T N 0.000 114.655 114.554 0.169 0.000 3.816 918 T HA 0.000 4.351 4.350 0.002 0.000 0.228 918 T CA 0.000 62.120 62.100 0.034 0.000 1.349 918 T CB 0.000 68.894 68.868 0.043 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658