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 1qtp_1_A DATA FIRST_RESID 692 DATA SEQUENCE GSPGIRLGSS EDNFARFVCK NNGVLFENQL LQIGLKSEFR QNLGRXFIFY DATA SEQUENCE GNKTSTQFLN FTPTLICADD LQTNLNLQTK PVDPTVDGGA QVQQVVNIEC DATA SEQUENCE ISDFTEAPVL NIQFRYGGTF QNVSVKLPIT LNKFFQPTEX ASQDFFQRWK DATA SEQUENCE QLSNPQQEVQ NIFKAKHPXD TEITKAKIIG FGSALLEEVD PNPANFVGAG DATA SEQUENCE IIHTKTTQIG CLLRLEPNLQ AQXYRLTLRT SKDTVSQRLC ELLSEQF 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 692 G HA2 0.000 nan 3.960 nan 0.000 0.244 692 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 692 G C 0.000 174.891 174.900 -0.015 0.000 0.946 692 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 693 S N 2.637 118.326 115.700 -0.018 0.000 2.488 693 S HA 0.474 4.957 4.470 0.022 0.000 0.278 693 S C -1.581 173.017 174.600 -0.004 0.000 1.259 693 S CA -0.528 57.665 58.200 -0.011 0.000 1.061 693 S CB 0.955 64.146 63.200 -0.014 0.000 0.910 693 S HN 0.635 nan 8.310 nan 0.000 0.491 694 P HA 0.496 nan 4.420 nan 0.000 0.274 694 P C 0.423 177.728 177.300 0.008 0.000 1.256 694 P CA -0.040 63.063 63.100 0.004 0.000 0.795 694 P CB 0.179 31.882 31.700 0.004 0.000 1.038 695 G N 0.019 108.826 108.800 0.010 0.000 2.707 695 G HA2 -0.153 3.820 3.960 0.022 0.000 0.686 695 G HA3 -0.153 3.820 3.960 0.022 0.000 0.686 695 G C -0.422 174.488 174.900 0.017 0.000 1.315 695 G CA -0.643 44.465 45.100 0.013 0.000 0.832 695 G HN 0.579 nan 8.290 nan 0.000 0.573 696 I N 1.217 121.799 120.570 0.020 0.000 2.742 696 I HA 0.053 4.236 4.170 0.022 0.000 0.287 696 I C 0.915 177.049 176.117 0.029 0.000 1.186 696 I CA 0.129 61.443 61.300 0.024 0.000 1.417 696 I CB 0.341 38.355 38.000 0.024 0.000 1.377 696 I HN 0.262 nan 8.210 nan 0.000 0.556 697 R N 7.153 127.673 120.500 0.033 0.000 3.070 697 R HA 0.445 4.798 4.340 0.022 0.000 0.252 697 R C -1.103 175.228 176.300 0.051 0.000 1.370 697 R CA -0.707 55.418 56.100 0.042 0.000 1.482 697 R CB -0.087 30.238 30.300 0.041 0.000 1.220 697 R HN 0.396 nan 8.270 nan 0.000 0.622 698 L N -0.628 120.625 121.223 0.050 0.000 2.476 698 L HA 0.515 4.869 4.340 0.022 0.000 0.269 698 L C 0.658 177.562 176.870 0.057 0.000 0.965 698 L CA 0.517 55.388 54.840 0.051 0.000 0.845 698 L CB 2.024 44.105 42.059 0.038 0.000 1.259 698 L HN 0.695 nan 8.230 nan 0.000 0.403 699 G N 2.409 111.254 108.800 0.075 0.000 2.136 699 G HA2 -0.243 3.730 3.960 0.022 0.000 0.242 699 G HA3 -0.243 3.730 3.960 0.022 0.000 0.242 699 G C 0.152 175.122 174.900 0.117 0.000 0.989 699 G CA 0.451 45.609 45.100 0.098 0.000 0.682 699 G HN 1.186 nan 8.290 nan 0.000 0.522 700 S N -0.823 114.943 115.700 0.110 0.000 2.738 700 S HA 0.722 5.205 4.470 0.022 0.000 0.284 700 S C 1.697 176.368 174.600 0.118 0.000 1.146 700 S CA 0.763 59.018 58.200 0.092 0.000 0.997 700 S CB 1.588 64.827 63.200 0.065 0.000 1.081 700 S HN 1.421 nan 8.310 nan 0.000 0.553 701 S N -0.628 115.118 115.700 0.077 0.000 2.603 701 S HA 0.015 4.498 4.470 0.022 0.000 0.229 701 S C 0.760 175.419 174.600 0.097 0.000 0.972 701 S CA 0.533 58.776 58.200 0.071 0.000 0.935 701 S CB -0.811 62.402 63.200 0.021 0.000 0.769 701 S HN 0.903 nan 8.310 nan 0.000 0.536 702 E N -0.447 119.814 120.200 0.101 0.000 2.876 702 E HA 0.224 4.587 4.350 0.022 0.000 0.208 702 E C -0.384 176.326 176.600 0.183 0.000 0.981 702 E CA -0.282 56.196 56.400 0.131 0.000 1.174 702 E CB -0.018 29.676 29.700 -0.009 0.000 1.047 702 E HN 0.058 nan 8.360 nan 0.000 0.477 703 D N 2.331 122.839 120.400 0.179 0.000 2.133 703 D HA -0.171 4.482 4.640 0.022 0.000 0.192 703 D C 1.016 177.430 176.300 0.190 0.000 1.001 703 D CA 1.326 55.424 54.000 0.162 0.000 0.844 703 D CB 0.030 40.920 40.800 0.150 0.000 0.944 703 D HN 0.254 nan 8.370 nan 0.000 0.447 704 N N -0.972 117.879 118.700 0.253 0.000 2.200 704 N HA 0.036 4.789 4.740 0.022 0.000 0.224 704 N C 1.032 176.787 175.510 0.408 0.000 1.179 704 N CA -0.236 52.991 53.050 0.295 0.000 0.877 704 N CB 0.230 38.913 38.487 0.326 0.000 1.072 704 N HN 0.136 nan 8.380 nan 0.000 0.519 705 F N 2.665 122.747 119.950 0.219 0.000 2.120 705 F HA -0.233 4.304 4.527 0.015 0.000 0.300 705 F C 2.208 178.149 175.800 0.236 0.000 1.095 705 F CA 1.619 59.750 58.000 0.218 0.000 1.249 705 F CB 0.093 39.171 39.000 0.129 0.000 0.995 705 F HN 0.092 nan 8.300 nan 0.000 0.480 706 A N 0.523 123.577 122.820 0.389 0.000 2.019 706 A HA -0.192 4.141 4.320 0.022 0.000 0.219 706 A C 2.124 179.744 177.584 0.060 0.000 1.164 706 A CA 1.528 53.697 52.037 0.221 0.000 0.644 706 A CB -0.712 18.396 19.000 0.179 0.000 0.805 706 A HN 0.525 nan 8.150 nan 0.000 0.449 707 R N -1.900 118.617 120.500 0.027 0.000 2.323 707 R HA 0.060 4.413 4.340 0.022 0.000 0.198 707 R C 0.020 176.034 176.300 -0.476 0.000 0.988 707 R CA 0.634 56.599 56.100 -0.224 0.000 1.041 707 R CB -0.187 29.930 30.300 -0.306 0.000 0.926 707 R HN 0.565 nan 8.270 nan 0.000 0.476 708 F N -1.249 118.627 119.950 -0.123 0.000 2.668 708 F HA 0.148 4.685 4.527 0.016 0.000 0.301 708 F C 1.489 177.174 175.800 -0.192 0.000 1.106 708 F CA -0.275 57.632 58.000 -0.155 0.000 1.289 708 F CB 0.751 39.640 39.000 -0.185 0.000 1.006 708 F HN -0.259 nan 8.300 nan 0.000 0.535 709 V N -1.620 118.264 119.914 -0.050 0.000 2.446 709 V HA -0.196 3.938 4.120 0.022 0.000 0.244 709 V C 1.689 177.774 176.094 -0.016 0.000 1.039 709 V CA 1.496 63.773 62.300 -0.038 0.000 1.045 709 V CB -0.119 31.735 31.823 0.052 0.000 0.681 709 V HN 0.464 nan 8.190 nan 0.000 0.459 710 C N 0.039 119.328 119.300 -0.018 0.000 2.926 710 C HA 0.277 4.750 4.460 0.022 0.000 0.272 710 C C 1.034 175.997 174.990 -0.044 0.000 1.249 710 C CA -0.493 58.521 59.018 -0.006 0.000 1.691 710 C CB -1.228 26.501 27.740 -0.018 0.000 1.983 710 C HN 0.645 nan 8.230 nan 0.000 0.615 711 K N -0.145 120.214 120.400 -0.069 0.000 2.443 711 K HA 0.446 4.779 4.320 0.022 0.000 0.251 711 K C -0.475 176.154 176.600 0.048 0.000 0.972 711 K CA -0.567 55.689 56.287 -0.052 0.000 0.833 711 K CB 0.847 33.267 32.500 -0.134 0.000 1.317 711 K HN -0.259 nan 8.250 nan 0.000 0.441 712 N N 0.244 119.010 118.700 0.110 0.000 2.184 712 N HA 0.112 4.865 4.740 0.022 0.000 0.206 712 N C -0.991 174.684 175.510 0.275 0.000 1.151 712 N CA -0.098 53.088 53.050 0.226 0.000 0.878 712 N CB 0.248 38.862 38.487 0.212 0.000 1.014 712 N HN 0.509 nan 8.380 nan 0.000 0.512 713 N N 0.110 118.942 118.700 0.221 0.000 2.240 713 N HA 0.627 5.380 4.740 0.022 0.000 0.302 713 N C -0.076 175.610 175.510 0.294 0.000 1.106 713 N CA -0.279 52.918 53.050 0.244 0.000 0.778 713 N CB 2.885 41.440 38.487 0.113 0.000 1.431 713 N HN 0.090 nan 8.380 nan 0.000 0.479 714 G N -0.444 108.602 108.800 0.410 0.000 2.359 714 G HA2 0.058 4.031 3.960 0.022 0.000 0.293 714 G HA3 0.058 4.031 3.960 0.022 0.000 0.293 714 G C -1.816 173.367 174.900 0.471 0.000 1.300 714 G CA -0.733 44.597 45.100 0.384 0.000 0.888 714 G HN 0.298 nan 8.290 nan 0.000 0.541 715 V N 1.363 121.516 119.914 0.398 0.000 2.364 715 V HA 0.316 4.449 4.120 0.022 0.000 0.272 715 V C 1.449 177.757 176.094 0.356 0.000 1.036 715 V CA -0.008 62.459 62.300 0.278 0.000 0.880 715 V CB 1.070 32.989 31.823 0.159 0.000 0.991 715 V HN 0.805 nan 8.190 nan 0.000 0.460 716 L N 5.954 127.270 121.223 0.155 0.000 2.162 716 L HA 0.385 4.738 4.340 0.022 0.000 0.205 716 L C 0.162 177.181 176.870 0.249 0.000 1.086 716 L CA 1.575 56.445 54.840 0.050 0.000 0.778 716 L CB 0.045 41.972 42.059 -0.221 0.000 0.928 716 L HN 0.562 nan 8.230 nan 0.000 0.446 717 F N -0.617 119.378 119.950 0.075 0.000 2.641 717 F HA 0.517 5.063 4.527 0.031 0.000 0.308 717 F C -1.199 174.657 175.800 0.093 0.000 1.105 717 F CA -0.681 57.372 58.000 0.089 0.000 0.964 717 F CB 1.152 40.203 39.000 0.084 0.000 1.294 717 F HN -0.064 nan 8.300 nan 0.000 0.442 718 E N 4.220 123.932 120.200 -0.813 0.000 2.343 718 E HA 0.273 4.637 4.350 0.022 0.000 0.288 718 E C -1.843 174.322 176.600 -0.725 0.000 0.907 718 E CA -0.653 55.428 56.400 -0.532 0.000 0.792 718 E CB 1.278 30.873 29.700 -0.175 0.000 1.275 718 E HN 0.786 nan 8.360 nan 0.000 0.402 719 N N 2.004 120.444 118.700 -0.434 0.000 3.061 719 N HA 0.151 4.904 4.740 0.022 0.000 0.346 719 N C 0.389 175.871 175.510 -0.046 0.000 1.392 719 N CA -0.365 52.562 53.050 -0.205 0.000 0.762 719 N CB 0.294 38.780 38.487 -0.001 0.000 1.367 719 N HN 0.448 nan 8.380 nan 0.000 0.607 720 Q N -0.923 118.877 119.800 0.000 0.000 2.444 720 Q HA 0.308 4.662 4.340 0.022 0.000 0.206 720 Q C 0.838 176.850 176.000 0.019 0.000 0.948 720 Q CA 0.566 56.373 55.803 0.007 0.000 0.946 720 Q CB -0.008 28.736 28.738 0.009 0.000 1.027 720 Q HN 0.506 nan 8.270 nan 0.000 0.513 721 L N -0.936 120.322 121.223 0.060 0.000 2.653 721 L HA 0.270 4.623 4.340 0.022 0.000 0.230 721 L C -0.004 177.022 176.870 0.260 0.000 1.055 721 L CA -0.017 54.882 54.840 0.098 0.000 0.880 721 L CB 0.611 42.684 42.059 0.025 0.000 1.195 721 L HN 0.090 nan 8.230 nan 0.000 0.492 722 L N 0.103 121.477 121.223 0.252 0.000 2.401 722 L HA 0.477 4.830 4.340 0.022 0.000 0.266 722 L C -0.981 176.059 176.870 0.283 0.000 0.991 722 L CA -0.065 54.956 54.840 0.301 0.000 0.818 722 L CB 2.058 44.319 42.059 0.337 0.000 1.321 722 L HN -0.029 nan 8.230 nan 0.000 0.413 723 Q N 4.123 124.073 119.800 0.250 0.000 2.340 723 Q HA 0.616 4.970 4.340 0.022 0.000 0.268 723 Q C -1.774 174.387 176.000 0.268 0.000 1.031 723 Q CA -0.594 55.339 55.803 0.216 0.000 0.804 723 Q CB 1.772 30.579 28.738 0.115 0.000 1.286 723 Q HN 0.753 nan 8.270 nan 0.000 0.448 724 I N 3.334 124.085 120.570 0.301 0.000 2.382 724 I HA 0.483 4.666 4.170 0.022 0.000 0.285 724 I C 0.292 176.490 176.117 0.134 0.000 1.007 724 I CA -0.689 60.736 61.300 0.209 0.000 1.142 724 I CB 1.698 39.843 38.000 0.241 0.000 1.289 724 I HN 0.664 nan 8.210 nan 0.000 0.453 725 G N 6.693 115.568 108.800 0.125 0.000 2.471 725 G HA2 0.854 4.827 3.960 0.022 0.000 0.332 725 G HA3 0.854 4.827 3.960 0.022 0.000 0.332 725 G C -0.982 174.027 174.900 0.182 0.000 1.176 725 G CA -0.564 44.645 45.100 0.181 0.000 0.949 725 G HN 0.418 nan 8.290 nan 0.000 0.488 726 L N -0.113 121.223 121.223 0.188 0.000 2.388 726 L HA 0.647 5.001 4.340 0.022 0.000 0.264 726 L C -0.391 176.643 176.870 0.272 0.000 0.998 726 L CA -0.945 53.968 54.840 0.122 0.000 0.817 726 L CB 2.819 44.815 42.059 -0.105 0.000 1.338 726 L HN 0.516 nan 8.230 nan 0.000 0.414 727 K N 1.636 122.198 120.400 0.269 0.000 2.637 727 K HA 0.600 4.933 4.320 0.022 0.000 0.248 727 K C -1.588 175.150 176.600 0.230 0.000 0.971 727 K CA -0.180 56.269 56.287 0.270 0.000 0.858 727 K CB 1.884 34.564 32.500 0.300 0.000 1.170 727 K HN 0.637 nan 8.250 nan 0.000 0.443 728 S N 2.707 118.503 115.700 0.159 0.000 2.566 728 S HA 0.491 4.974 4.470 0.022 0.000 0.298 728 S C -1.387 173.214 174.600 0.001 0.000 1.083 728 S CA -0.814 57.405 58.200 0.033 0.000 0.978 728 S CB 1.744 64.977 63.200 0.055 0.000 1.073 728 S HN 0.627 nan 8.310 nan 0.000 0.491 729 E N 0.711 120.768 120.200 -0.238 0.000 2.308 729 E HA 0.531 4.894 4.350 0.022 0.000 0.275 729 E C -1.689 174.672 176.600 -0.399 0.000 0.890 729 E CA -0.452 55.878 56.400 -0.116 0.000 0.754 729 E CB 1.747 31.450 29.700 0.005 0.000 1.207 729 E HN 0.387 nan 8.360 nan 0.000 0.426 730 F N 0.972 120.933 119.950 0.019 0.000 2.588 730 F HA 0.627 5.167 4.527 0.021 0.000 0.314 730 F C -0.120 175.717 175.800 0.061 0.000 1.069 730 F CA -0.861 57.150 58.000 0.019 0.000 0.931 730 F CB 2.272 41.213 39.000 -0.099 0.000 1.260 730 F HN 0.201 nan 8.300 nan 0.000 0.465 731 R N 2.253 122.926 120.500 0.289 0.000 2.536 731 R HA 0.412 4.765 4.340 0.022 0.000 0.269 731 R C -0.483 175.944 176.300 0.211 0.000 1.113 731 R CA -0.308 55.912 56.100 0.201 0.000 0.948 731 R CB 1.459 31.830 30.300 0.119 0.000 1.237 731 R HN 0.755 nan 8.270 nan 0.000 0.441 732 Q N 1.574 121.475 119.800 0.169 0.000 1.548 732 Q HA -0.327 4.026 4.340 0.022 0.000 0.362 732 Q C -0.423 175.751 176.000 0.290 0.000 0.909 732 Q CA 2.591 58.434 55.803 0.068 0.000 0.779 732 Q CB -0.876 27.832 28.738 -0.050 0.000 3.939 732 Q HN 0.898 nan 8.270 nan 0.000 0.634 733 N N 1.202 120.017 118.700 0.192 0.000 2.295 733 N HA 0.200 4.953 4.740 0.022 0.000 0.221 733 N C -0.206 175.406 175.510 0.170 0.000 1.129 733 N CA 0.251 53.389 53.050 0.147 0.000 0.836 733 N CB -0.086 38.378 38.487 -0.038 0.000 1.040 733 N HN 0.350 nan 8.380 nan 0.000 0.494 734 L N -0.768 120.669 121.223 0.356 0.000 2.319 734 L HA 0.847 5.200 4.340 0.022 0.000 0.267 734 L C 0.349 177.476 176.870 0.430 0.000 1.011 734 L CA -1.167 53.861 54.840 0.313 0.000 0.818 734 L CB 2.114 44.250 42.059 0.129 0.000 1.316 734 L HN 0.053 nan 8.230 nan 0.000 0.432 735 G N 0.379 109.306 108.800 0.212 0.000 2.704 735 G HA2 0.699 4.672 3.960 0.022 0.000 0.293 735 G HA3 0.699 4.672 3.960 0.022 0.000 0.293 735 G C -1.940 172.778 174.900 -0.303 0.000 1.421 735 G CA -0.522 44.442 45.100 -0.227 0.000 0.870 735 G HN 0.589 nan 8.290 nan 0.000 0.492 739 I N 3.979 124.187 120.570 -0.603 0.000 2.354 739 I HA 0.414 4.597 4.170 0.022 0.000 0.292 739 I C -0.973 174.555 176.117 -0.982 0.000 0.989 739 I CA -0.556 60.343 61.300 -0.668 0.000 1.188 739 I CB 1.128 38.811 38.000 -0.528 0.000 1.342 739 I HN 0.352 nan 8.210 nan 0.000 0.457 740 F N 5.689 125.412 119.950 -0.379 0.000 2.411 740 F HA 0.413 4.952 4.527 0.020 0.000 0.352 740 F C -0.467 175.122 175.800 -0.351 0.000 1.123 740 F CA -0.611 57.215 58.000 -0.289 0.000 1.044 740 F CB 0.832 39.762 39.000 -0.117 0.000 1.135 740 F HN 0.280 nan 8.300 nan 0.000 0.461 741 Y N 1.629 122.019 120.300 0.150 0.000 2.417 741 Y HA 0.528 5.090 4.550 0.020 0.000 0.336 741 Y C 0.625 176.524 175.900 -0.002 0.000 0.961 741 Y CA -1.084 57.065 58.100 0.080 0.000 1.215 741 Y CB 1.460 39.914 38.460 -0.009 0.000 1.120 741 Y HN 0.694 nan 8.280 nan 0.000 0.499 742 G N 2.871 111.771 108.800 0.166 0.000 2.335 742 G HA2 0.103 4.076 3.960 0.022 0.000 0.316 742 G HA3 0.103 4.076 3.960 0.022 0.000 0.316 742 G C -0.769 174.155 174.900 0.040 0.000 1.129 742 G CA -0.722 44.414 45.100 0.060 0.000 0.899 742 G HN 0.525 nan 8.290 nan 0.000 0.448 743 N N 2.061 120.693 118.700 -0.114 0.000 2.402 743 N HA 0.089 4.842 4.740 0.022 0.000 0.252 743 N C 0.951 176.370 175.510 -0.153 0.000 1.118 743 N CA -0.219 52.660 53.050 -0.285 0.000 0.945 743 N CB 1.026 39.040 38.487 -0.788 0.000 1.147 743 N HN 0.475 nan 8.380 nan 0.000 0.495 744 K N 0.841 121.230 120.400 -0.019 0.000 2.487 744 K HA 0.002 4.335 4.320 0.022 0.000 0.192 744 K C 0.855 177.447 176.600 -0.015 0.000 1.027 744 K CA 0.309 56.592 56.287 -0.006 0.000 1.054 744 K CB 0.139 32.659 32.500 0.034 0.000 0.824 744 K HN 0.645 nan 8.250 nan 0.000 0.510 745 T N -3.376 111.153 114.554 -0.041 0.000 2.922 745 T HA 0.225 4.588 4.350 0.022 0.000 0.281 745 T C 0.785 175.483 174.700 -0.003 0.000 1.005 745 T CA -0.830 61.283 62.100 0.022 0.000 0.982 745 T CB 1.702 70.646 68.868 0.127 0.000 1.158 745 T HN -0.207 nan 8.240 nan 0.000 0.566 746 S N 0.189 115.925 115.700 0.059 0.000 2.582 746 S HA 0.299 4.783 4.470 0.022 0.000 0.234 746 S C -0.081 174.546 174.600 0.045 0.000 0.961 746 S CA -0.454 57.763 58.200 0.029 0.000 0.953 746 S CB -0.113 63.109 63.200 0.037 0.000 0.800 746 S HN 0.801 nan 8.310 nan 0.000 0.471 747 T N 1.929 116.541 114.554 0.098 0.000 2.841 747 T HA 0.306 4.669 4.350 0.022 0.000 0.283 747 T C -0.537 174.197 174.700 0.057 0.000 1.000 747 T CA -0.545 61.633 62.100 0.129 0.000 0.977 747 T CB 1.864 70.885 68.868 0.255 0.000 0.979 747 T HN 0.213 nan 8.240 nan 0.000 0.446 748 Q N 2.820 122.639 119.800 0.033 0.000 2.313 748 Q HA 0.252 4.606 4.340 0.022 0.000 0.266 748 Q C -0.965 175.156 176.000 0.201 0.000 0.989 748 Q CA -0.247 55.550 55.803 -0.009 0.000 0.890 748 Q CB 0.284 29.029 28.738 0.011 0.000 1.200 748 Q HN 0.409 nan 8.270 nan 0.000 0.396 749 F N 3.322 123.352 119.950 0.133 0.000 2.382 749 F HA 0.412 4.951 4.527 0.021 0.000 0.331 749 F C 0.310 176.228 175.800 0.196 0.000 1.121 749 F CA -0.718 57.421 58.000 0.231 0.000 1.183 749 F CB 0.435 39.518 39.000 0.139 0.000 1.207 749 F HN 0.449 nan 8.300 nan 0.000 0.555 750 L N 0.585 122.084 121.223 0.459 0.000 2.309 750 L HA 0.392 4.746 4.340 0.022 0.000 0.261 750 L C 0.002 177.053 176.870 0.301 0.000 1.021 750 L CA -1.247 53.771 54.840 0.297 0.000 0.823 750 L CB 1.618 43.800 42.059 0.206 0.000 1.366 750 L HN 0.589 nan 8.230 nan 0.000 0.423 751 N N -0.158 118.671 118.700 0.215 0.000 2.708 751 N HA -0.290 4.463 4.740 0.022 0.000 0.249 751 N C -0.546 175.071 175.510 0.178 0.000 1.097 751 N CA 0.456 53.606 53.050 0.166 0.000 0.710 751 N CB -1.322 37.245 38.487 0.132 0.000 1.032 751 N HN 0.361 nan 8.380 nan 0.000 0.551 752 F N 1.493 121.501 119.950 0.097 0.000 2.506 752 F HA 0.095 4.634 4.527 0.020 0.000 0.369 752 F C 0.286 176.065 175.800 -0.035 0.000 1.114 752 F CA 0.306 58.325 58.000 0.032 0.000 1.121 752 F CB 0.344 39.328 39.000 -0.028 0.000 1.104 752 F HN -0.047 nan 8.300 nan 0.000 0.564 753 T N 7.619 121.943 114.554 -0.384 0.000 2.991 753 T HA 0.312 4.675 4.350 0.022 0.000 0.347 753 T C -2.747 171.742 174.700 -0.351 0.000 1.122 753 T CA -1.381 60.566 62.100 -0.256 0.000 1.062 753 T CB 1.119 69.920 68.868 -0.111 0.000 1.043 753 T HN 0.215 nan 8.240 nan 0.000 0.491 754 P HA 0.457 nan 4.420 nan 0.000 0.296 754 P C -0.443 176.796 177.300 -0.101 0.000 1.306 754 P CA -0.442 62.513 63.100 -0.241 0.000 0.818 754 P CB 0.922 32.513 31.700 -0.180 0.000 0.969 755 T N 0.821 115.327 114.554 -0.080 0.000 2.893 755 T HA 0.636 4.999 4.350 0.022 0.000 0.293 755 T C -0.483 174.198 174.700 -0.032 0.000 1.027 755 T CA -0.885 61.187 62.100 -0.047 0.000 0.988 755 T CB 0.585 69.425 68.868 -0.047 0.000 1.043 755 T HN 0.046 nan 8.240 nan 0.000 0.461 756 L N 2.970 124.179 121.223 -0.023 0.000 2.292 756 L HA 0.600 4.953 4.340 0.022 0.000 0.284 756 L C -0.389 176.468 176.870 -0.022 0.000 1.065 756 L CA -0.929 53.900 54.840 -0.018 0.000 0.806 756 L CB 0.969 43.016 42.059 -0.020 0.000 1.175 756 L HN 0.599 nan 8.230 nan 0.000 0.431 757 I N 2.627 123.186 120.570 -0.018 0.000 2.439 757 I HA 0.347 4.530 4.170 0.022 0.000 0.285 757 I C -0.831 175.277 176.117 -0.014 0.000 1.021 757 I CA -0.237 61.053 61.300 -0.018 0.000 1.091 757 I CB 1.742 39.732 38.000 -0.018 0.000 1.242 757 I HN 0.563 nan 8.210 nan 0.000 0.439 758 C N 4.826 124.114 119.300 -0.020 0.000 2.455 758 C HA 0.791 5.264 4.460 0.022 0.000 0.320 758 C C 0.894 175.874 174.990 -0.017 0.000 1.226 758 C CA -0.739 58.267 59.018 -0.020 0.000 1.569 758 C CB 1.276 28.992 27.740 -0.039 0.000 2.200 758 C HN 0.842 nan 8.230 nan 0.000 0.491 759 A N 2.119 124.934 122.820 -0.009 0.000 2.492 759 A HA 0.188 4.521 4.320 0.022 0.000 0.236 759 A C 0.877 178.454 177.584 -0.011 0.000 1.078 759 A CA 0.250 52.283 52.037 -0.006 0.000 0.773 759 A CB 0.083 19.085 19.000 0.003 0.000 1.023 759 A HN 0.946 nan 8.150 nan 0.000 0.504 760 D N 0.333 120.727 120.400 -0.010 0.000 2.133 760 D HA -0.192 4.462 4.640 0.022 0.000 0.195 760 D C 1.354 177.648 176.300 -0.011 0.000 0.997 760 D CA 2.049 56.041 54.000 -0.012 0.000 0.840 760 D CB -0.120 40.674 40.800 -0.010 0.000 0.947 760 D HN 0.820 nan 8.370 nan 0.000 0.452 761 D N -0.255 120.144 120.400 -0.002 0.000 2.097 761 D HA -0.147 4.506 4.640 0.022 0.000 0.195 761 D C 1.870 178.172 176.300 0.004 0.000 0.989 761 D CA 0.527 54.530 54.000 0.005 0.000 0.827 761 D CB -0.152 40.657 40.800 0.016 0.000 0.966 761 D HN 0.077 nan 8.370 nan 0.000 0.456 762 L N 0.690 121.915 121.223 0.003 0.000 2.042 762 L HA -0.169 4.184 4.340 0.022 0.000 0.210 762 L C 2.203 179.031 176.870 -0.070 0.000 1.076 762 L CA 1.823 56.653 54.840 -0.018 0.000 0.749 762 L CB -0.936 41.114 42.059 -0.015 0.000 0.893 762 L HN 0.178 nan 8.230 nan 0.000 0.432 763 Q N -1.260 118.507 119.800 -0.055 0.000 2.181 763 Q HA -0.217 4.136 4.340 0.022 0.000 0.205 763 Q C 1.942 177.904 176.000 -0.064 0.000 0.980 763 Q CA 2.148 57.912 55.803 -0.065 0.000 0.862 763 Q CB -0.353 28.358 28.738 -0.045 0.000 0.905 763 Q HN 0.786 nan 8.270 nan 0.000 0.429 764 T N -1.982 112.544 114.554 -0.046 0.000 3.023 764 T HA 0.007 4.370 4.350 0.022 0.000 0.266 764 T C 1.359 176.031 174.700 -0.047 0.000 1.093 764 T CA 0.857 62.934 62.100 -0.039 0.000 1.129 764 T CB 0.069 68.924 68.868 -0.021 0.000 0.899 764 T HN 0.114 nan 8.240 nan 0.000 0.491 765 N N 0.346 119.012 118.700 -0.057 0.000 2.322 765 N HA 0.287 5.040 4.740 0.022 0.000 0.181 765 N C -0.463 174.941 175.510 -0.177 0.000 1.088 765 N CA 0.064 53.081 53.050 -0.054 0.000 0.885 765 N CB 0.689 39.208 38.487 0.053 0.000 1.013 765 N HN 0.349 nan 8.380 nan 0.000 0.472 766 L N 0.992 122.064 121.223 -0.252 0.000 2.476 766 L HA 0.371 4.724 4.340 0.022 0.000 0.269 766 L C -1.016 175.730 176.870 -0.207 0.000 0.965 766 L CA -0.500 54.128 54.840 -0.354 0.000 0.845 766 L CB 1.731 43.397 42.059 -0.655 0.000 1.259 766 L HN -0.069 nan 8.230 nan 0.000 0.403 767 N N 6.178 124.783 118.700 -0.159 0.000 2.424 767 N HA 0.482 5.235 4.740 0.022 0.000 0.271 767 N C -1.623 173.837 175.510 -0.085 0.000 0.985 767 N CA -0.409 52.579 53.050 -0.104 0.000 0.921 767 N CB 1.029 39.466 38.487 -0.083 0.000 1.149 767 N HN 0.625 nan 8.380 nan 0.000 0.492 768 L N 2.464 123.643 121.223 -0.073 0.000 2.329 768 L HA 0.476 4.829 4.340 0.022 0.000 0.279 768 L C -0.240 176.597 176.870 -0.055 0.000 1.014 768 L CA -0.684 54.120 54.840 -0.060 0.000 0.814 768 L CB 2.048 44.074 42.059 -0.055 0.000 1.257 768 L HN 0.425 nan 8.230 nan 0.000 0.424 769 Q N 1.252 121.016 119.800 -0.059 0.000 2.359 769 Q HA 0.633 4.986 4.340 0.022 0.000 0.274 769 Q C -1.106 174.854 176.000 -0.066 0.000 1.074 769 Q CA -0.520 55.249 55.803 -0.056 0.000 0.810 769 Q CB 3.347 32.053 28.738 -0.054 0.000 1.342 769 Q HN 0.609 nan 8.270 nan 0.000 0.427 770 T N 0.459 114.980 114.554 -0.054 0.000 2.853 770 T HA 0.457 4.820 4.350 0.022 0.000 0.311 770 T C -1.603 173.073 174.700 -0.039 0.000 1.307 770 T CA -0.718 61.348 62.100 -0.058 0.000 1.019 770 T CB 1.228 70.067 68.868 -0.049 0.000 1.264 770 T HN 0.198 nan 8.240 nan 0.000 0.497 771 K N 3.167 123.546 120.400 -0.036 0.000 2.123 771 K HA 0.553 4.886 4.320 0.022 0.000 0.259 771 K C -2.237 174.364 176.600 0.002 0.000 0.960 771 K CA -2.371 53.905 56.287 -0.018 0.000 0.872 771 K CB 1.238 33.727 32.500 -0.019 0.000 1.079 771 K HN 0.518 nan 8.250 nan 0.000 0.440 772 P HA 0.068 nan 4.420 nan 0.000 0.271 772 P C -0.126 177.202 177.300 0.046 0.000 1.218 772 P CA -0.391 62.724 63.100 0.027 0.000 0.780 772 P CB 0.922 32.634 31.700 0.021 0.000 0.901 773 V N 1.874 121.832 119.914 0.074 0.000 2.973 773 V HA 0.212 4.345 4.120 0.022 0.000 0.314 773 V C 0.248 176.396 176.094 0.090 0.000 1.066 773 V CA -0.711 61.649 62.300 0.099 0.000 1.021 773 V CB 1.348 33.270 31.823 0.166 0.000 1.076 773 V HN 0.642 nan 8.190 nan 0.000 0.462 774 D N 4.902 125.348 120.400 0.076 0.000 2.389 774 D HA 0.183 4.836 4.640 0.022 0.000 0.247 774 D C -1.694 174.667 176.300 0.102 0.000 1.128 774 D CA -1.232 52.808 54.000 0.067 0.000 0.884 774 D CB 1.919 42.744 40.800 0.042 0.000 1.194 774 D HN 0.471 nan 8.370 nan 0.000 0.441 775 P HA -0.018 nan 4.420 nan 0.000 0.237 775 P C -0.019 177.395 177.300 0.189 0.000 1.178 775 P CA 0.337 63.541 63.100 0.173 0.000 0.766 775 P CB 0.281 32.056 31.700 0.126 0.000 0.876 776 T N 1.016 115.637 114.554 0.112 0.000 2.772 776 T HA 0.382 4.745 4.350 0.022 0.000 0.288 776 T C -0.317 174.389 174.700 0.010 0.000 0.994 776 T CA -0.335 61.818 62.100 0.088 0.000 0.951 776 T CB 1.623 70.529 68.868 0.063 0.000 0.933 776 T HN -0.297 nan 8.240 nan 0.000 0.447 777 V N 4.212 124.110 119.914 -0.028 0.000 2.376 777 V HA 0.270 4.403 4.120 0.022 0.000 0.287 777 V C -0.150 175.801 176.094 -0.239 0.000 1.015 777 V CA -1.181 61.007 62.300 -0.186 0.000 0.834 777 V CB 1.383 32.977 31.823 -0.383 0.000 1.001 777 V HN 0.790 nan 8.190 nan 0.000 0.428 778 D N 3.161 123.454 120.400 -0.179 0.000 2.419 778 D HA 0.216 4.869 4.640 0.022 0.000 0.236 778 D C 0.843 176.983 176.300 -0.266 0.000 1.165 778 D CA 0.622 54.522 54.000 -0.168 0.000 0.882 778 D CB 0.952 41.688 40.800 -0.106 0.000 1.201 778 D HN 0.693 nan 8.370 nan 0.000 0.443 779 G N -0.560 108.109 108.800 -0.218 0.000 2.432 779 G HA2 0.371 4.344 3.960 0.022 0.000 0.239 779 G HA3 0.371 4.344 3.960 0.022 0.000 0.239 779 G C 1.151 175.946 174.900 -0.175 0.000 1.291 779 G CA -0.019 44.942 45.100 -0.232 0.000 0.863 779 G HN 0.767 nan 8.290 nan 0.000 0.560 780 G N 0.313 109.007 108.800 -0.176 0.000 2.184 780 G HA2 0.093 4.067 3.960 0.022 0.000 0.264 780 G HA3 0.093 4.067 3.960 0.022 0.000 0.264 780 G C 0.750 175.580 174.900 -0.116 0.000 0.975 780 G CA 0.914 45.944 45.100 -0.117 0.000 0.642 780 G HN 1.908 nan 8.290 nan 0.000 0.536 781 A N -0.630 122.097 122.820 -0.155 0.000 2.271 781 A HA 0.802 5.135 4.320 0.022 0.000 0.288 781 A C 0.278 177.794 177.584 -0.114 0.000 1.094 781 A CA 0.583 52.545 52.037 -0.124 0.000 0.828 781 A CB 0.872 19.791 19.000 -0.134 0.000 1.091 781 A HN 0.810 nan 8.150 nan 0.000 0.493 782 Q N 0.541 120.304 119.800 -0.061 0.000 2.292 782 Q HA 0.560 4.913 4.340 0.022 0.000 0.270 782 Q C -1.846 174.177 176.000 0.039 0.000 1.024 782 Q CA -0.440 55.361 55.803 -0.004 0.000 0.768 782 Q CB 1.961 30.706 28.738 0.012 0.000 1.250 782 Q HN 0.694 nan 8.270 nan 0.000 0.447 783 V N 3.663 123.613 119.914 0.060 0.000 2.630 783 V HA 0.480 4.613 4.120 0.022 0.000 0.305 783 V C -0.976 175.231 176.094 0.187 0.000 1.046 783 V CA -0.332 62.026 62.300 0.096 0.000 0.934 783 V CB 1.926 33.757 31.823 0.014 0.000 1.003 783 V HN 0.894 nan 8.190 nan 0.000 0.451 784 Q N 4.644 124.538 119.800 0.156 0.000 2.309 784 Q HA 0.523 4.876 4.340 0.022 0.000 0.264 784 Q C -1.267 174.753 176.000 0.034 0.000 1.008 784 Q CA -0.614 55.216 55.803 0.045 0.000 0.853 784 Q CB 1.991 30.816 28.738 0.145 0.000 1.314 784 Q HN 0.850 nan 8.270 nan 0.000 0.448 785 Q N 2.363 122.113 119.800 -0.085 0.000 2.356 785 Q HA 0.547 4.901 4.340 0.022 0.000 0.270 785 Q C -1.856 174.027 176.000 -0.194 0.000 1.058 785 Q CA -0.685 55.103 55.803 -0.025 0.000 0.802 785 Q CB 2.300 31.133 28.738 0.159 0.000 1.303 785 Q HN 0.533 nan 8.270 nan 0.000 0.444 786 V N 3.834 123.619 119.914 -0.215 0.000 2.417 786 V HA 0.452 4.585 4.120 0.022 0.000 0.291 786 V C -0.518 175.408 176.094 -0.281 0.000 1.024 786 V CA -0.753 61.306 62.300 -0.402 0.000 0.861 786 V CB 1.599 33.117 31.823 -0.508 0.000 0.985 786 V HN 0.622 nan 8.190 nan 0.000 0.436 787 V N 5.015 124.753 119.914 -0.292 0.000 2.370 787 V HA 0.405 4.538 4.120 0.022 0.000 0.283 787 V C 0.008 175.979 176.094 -0.205 0.000 1.023 787 V CA -0.764 61.422 62.300 -0.190 0.000 0.857 787 V CB 1.477 33.219 31.823 -0.134 0.000 0.985 787 V HN 0.840 nan 8.190 nan 0.000 0.443 788 N N 5.461 124.069 118.700 -0.153 0.000 2.434 788 N HA 0.568 5.321 4.740 0.022 0.000 0.272 788 N C -0.765 174.700 175.510 -0.075 0.000 1.040 788 N CA -0.189 52.784 53.050 -0.128 0.000 0.956 788 N CB 2.289 40.712 38.487 -0.107 0.000 1.108 788 N HN 0.522 nan 8.380 nan 0.000 0.481 789 I N 0.630 121.177 120.570 -0.038 0.000 2.474 789 I HA 0.295 4.478 4.170 0.022 0.000 0.294 789 I C 0.191 176.345 176.117 0.062 0.000 1.005 789 I CA -0.591 60.732 61.300 0.038 0.000 1.113 789 I CB 2.057 40.157 38.000 0.166 0.000 1.289 789 I HN 0.356 nan 8.210 nan 0.000 0.436 790 E N 5.463 125.657 120.200 -0.010 0.000 2.255 790 E HA 0.259 4.622 4.350 0.022 0.000 0.256 790 E C -1.577 174.908 176.600 -0.191 0.000 0.887 790 E CA -0.612 55.747 56.400 -0.068 0.000 0.782 790 E CB 1.822 31.484 29.700 -0.064 0.000 1.214 790 E HN 0.766 nan 8.360 nan 0.000 0.417 791 C N 7.464 126.532 119.300 -0.387 0.000 2.464 791 C HA 0.257 4.730 4.460 0.022 0.000 0.370 791 C C 1.550 176.383 174.990 -0.262 0.000 1.267 791 C CA -0.593 58.123 59.018 -0.503 0.000 1.781 791 C CB -1.004 26.058 27.740 -1.131 0.000 2.431 791 C HN 0.801 nan 8.230 nan 0.000 0.556 792 I N 4.065 124.535 120.570 -0.167 0.000 2.400 792 I HA 0.106 4.289 4.170 0.022 0.000 0.248 792 I C 1.395 177.481 176.117 -0.052 0.000 1.109 792 I CA 1.070 62.314 61.300 -0.093 0.000 1.425 792 I CB -1.114 36.841 38.000 -0.075 0.000 1.094 792 I HN 0.728 nan 8.210 nan 0.000 0.425 793 S N -0.031 115.660 115.700 -0.016 0.000 2.656 793 S HA 0.258 4.741 4.470 0.022 0.000 0.273 793 S C -1.561 173.103 174.600 0.107 0.000 1.168 793 S CA -0.867 57.345 58.200 0.021 0.000 0.817 793 S CB 1.414 64.626 63.200 0.020 0.000 1.146 793 S HN 0.353 nan 8.310 nan 0.000 0.475 794 D N 1.235 121.671 120.400 0.061 0.000 2.423 794 D HA 0.319 4.972 4.640 0.022 0.000 0.238 794 D C -0.183 176.199 176.300 0.138 0.000 1.142 794 D CA 0.236 54.256 54.000 0.034 0.000 0.884 794 D CB 0.135 40.894 40.800 -0.068 0.000 1.199 794 D HN 0.434 nan 8.370 nan 0.000 0.438 795 F N -2.946 116.998 119.950 -0.009 0.000 2.645 795 F HA 0.498 5.038 4.527 0.021 0.000 0.310 795 F C 0.185 176.003 175.800 0.029 0.000 1.102 795 F CA -0.989 57.016 58.000 0.009 0.000 0.952 795 F CB 1.669 40.678 39.000 0.015 0.000 1.326 795 F HN 0.161 nan 8.300 nan 0.000 0.456 796 T N -1.284 113.334 114.554 0.106 0.000 3.019 796 T HA 0.138 4.501 4.350 0.022 0.000 0.247 796 T C 0.253 175.045 174.700 0.153 0.000 0.992 796 T CA 0.174 62.298 62.100 0.039 0.000 1.036 796 T CB 0.000 68.881 68.868 0.021 0.000 1.063 796 T HN 0.484 nan 8.240 nan 0.000 0.476 797 E N 1.795 122.121 120.200 0.211 0.000 2.409 797 E HA 0.537 4.900 4.350 0.022 0.000 0.257 797 E C -0.258 176.501 176.600 0.264 0.000 1.150 797 E CA -0.114 56.387 56.400 0.168 0.000 0.942 797 E CB 0.559 30.325 29.700 0.110 0.000 0.979 797 E HN 0.387 nan 8.360 nan 0.000 0.447 798 A N 1.941 124.860 122.820 0.166 0.000 2.365 798 A HA 0.624 4.957 4.320 0.022 0.000 0.318 798 A C -2.433 175.227 177.584 0.127 0.000 1.091 798 A CA -1.603 50.569 52.037 0.225 0.000 0.763 798 A CB 0.944 20.112 19.000 0.279 0.000 1.248 798 A HN 0.290 nan 8.150 nan 0.000 0.442 799 P HA 0.362 nan 4.420 nan 0.000 0.272 799 P C -0.812 176.525 177.300 0.061 0.000 1.223 799 P CA -0.203 62.930 63.100 0.054 0.000 0.784 799 P CB 0.794 32.515 31.700 0.035 0.000 0.923 800 V N 3.096 123.026 119.914 0.027 0.000 2.459 800 V HA 0.292 4.425 4.120 0.022 0.000 0.295 800 V C -0.147 175.949 176.094 0.002 0.000 1.029 800 V CA -0.669 61.641 62.300 0.017 0.000 0.874 800 V CB 1.520 33.343 31.823 -0.001 0.000 0.985 800 V HN 0.357 nan 8.190 nan 0.000 0.438 801 L N 5.776 126.998 121.223 -0.001 0.000 2.257 801 L HA 0.502 4.855 4.340 0.022 0.000 0.290 801 L C -0.049 176.791 176.870 -0.050 0.000 1.044 801 L CA 0.426 55.259 54.840 -0.011 0.000 0.810 801 L CB 0.877 42.943 42.059 0.013 0.000 1.193 801 L HN 0.738 nan 8.230 nan 0.000 0.425 802 N N 6.043 124.706 118.700 -0.062 0.000 2.400 802 N HA 0.434 5.187 4.740 0.022 0.000 0.288 802 N C -1.427 173.998 175.510 -0.143 0.000 1.024 802 N CA -0.452 52.541 53.050 -0.094 0.000 0.894 802 N CB 1.231 39.678 38.487 -0.067 0.000 1.173 802 N HN 0.658 nan 8.380 nan 0.000 0.487 803 I N 2.359 122.812 120.570 -0.195 0.000 2.418 803 I HA 0.262 4.445 4.170 0.022 0.000 0.287 803 I C -0.385 175.568 176.117 -0.273 0.000 1.008 803 I CA -0.532 60.582 61.300 -0.310 0.000 1.104 803 I CB 2.005 39.791 38.000 -0.357 0.000 1.264 803 I HN 0.347 nan 8.210 nan 0.000 0.438 804 Q N 6.469 126.093 119.800 -0.292 0.000 2.365 804 Q HA 0.777 5.130 4.340 0.022 0.000 0.269 804 Q C -1.318 174.577 176.000 -0.174 0.000 1.061 804 Q CA -0.775 54.871 55.803 -0.263 0.000 0.816 804 Q CB 3.031 31.738 28.738 -0.051 0.000 1.325 804 Q HN 0.602 nan 8.270 nan 0.000 0.446 805 F N -2.022 117.698 119.950 -0.383 0.000 2.773 805 F HA 0.619 5.158 4.527 0.019 0.000 0.314 805 F C -1.542 174.177 175.800 -0.134 0.000 1.160 805 F CA -1.361 56.507 58.000 -0.220 0.000 0.920 805 F CB 1.328 40.209 39.000 -0.198 0.000 1.323 805 F HN 0.228 nan 8.300 nan 0.000 0.457 806 R N 1.163 121.775 120.500 0.186 0.000 2.393 806 R HA 0.520 4.873 4.340 0.022 0.000 0.310 806 R C -2.151 174.348 176.300 0.331 0.000 0.968 806 R CA -1.000 55.181 56.100 0.135 0.000 0.867 806 R CB 1.870 32.267 30.300 0.161 0.000 1.124 806 R HN 0.771 nan 8.270 nan 0.000 0.450 807 Y N 0.770 121.121 120.300 0.086 0.000 2.354 807 Y HA 0.344 4.909 4.550 0.025 0.000 0.330 807 Y C 0.492 176.473 175.900 0.135 0.000 1.011 807 Y CA -0.458 57.773 58.100 0.218 0.000 1.099 807 Y CB 1.816 40.401 38.460 0.209 0.000 1.179 807 Y HN 0.874 nan 8.280 nan 0.000 0.442 808 G N 3.518 112.038 108.800 -0.467 0.000 2.305 808 G HA2 0.005 3.978 3.960 0.022 0.000 0.287 808 G HA3 0.005 3.978 3.960 0.022 0.000 0.287 808 G C 1.074 175.881 174.900 -0.156 0.000 1.036 808 G CA 0.926 45.774 45.100 -0.420 0.000 0.887 808 G HN 2.217 nan 8.290 nan 0.000 0.505 809 G N -2.113 106.653 108.800 -0.056 0.000 2.162 809 G HA2 0.100 4.073 3.960 0.022 0.000 0.260 809 G HA3 0.100 4.073 3.960 0.022 0.000 0.260 809 G C 0.705 175.614 174.900 0.014 0.000 0.976 809 G CA 1.565 46.661 45.100 -0.007 0.000 0.655 809 G HN 2.654 nan 8.290 nan 0.000 0.533 810 T N -1.951 112.613 114.554 0.017 0.000 2.885 810 T HA 0.662 5.025 4.350 0.022 0.000 0.285 810 T C -0.202 174.512 174.700 0.023 0.000 1.019 810 T CA -0.707 61.416 62.100 0.038 0.000 1.010 810 T CB 2.250 71.139 68.868 0.036 0.000 1.022 810 T HN 1.246 nan 8.240 nan 0.000 0.466 811 F N 2.897 122.784 119.950 -0.106 0.000 2.438 811 F HA 0.506 5.047 4.527 0.023 0.000 0.356 811 F C -0.102 175.533 175.800 -0.276 0.000 1.099 811 F CA -0.496 57.398 58.000 -0.177 0.000 1.185 811 F CB 0.797 39.720 39.000 -0.128 0.000 1.115 811 F HN 0.475 nan 8.300 nan 0.000 0.526 812 Q N 4.789 123.795 119.800 -1.323 0.000 2.337 812 Q HA 0.308 4.661 4.340 0.022 0.000 0.266 812 Q C -1.421 173.643 176.000 -1.560 0.000 1.023 812 Q CA -0.885 54.086 55.803 -1.387 0.000 0.829 812 Q CB 1.959 29.648 28.738 -1.748 0.000 1.306 812 Q HN 0.799 nan 8.270 nan 0.000 0.449 813 N N 0.716 118.817 118.700 -0.998 0.000 2.371 813 N HA 0.522 5.275 4.740 0.022 0.000 0.291 813 N C -1.932 173.396 175.510 -0.303 0.000 1.053 813 N CA -0.336 52.349 53.050 -0.609 0.000 0.870 813 N CB 1.656 39.930 38.487 -0.355 0.000 1.503 813 N HN 0.240 nan 8.380 nan 0.000 0.485 814 V N 1.696 121.463 119.914 -0.244 0.000 2.760 814 V HA 0.645 4.778 4.120 0.022 0.000 0.309 814 V C -0.677 175.279 176.094 -0.231 0.000 1.077 814 V CA -0.660 61.490 62.300 -0.251 0.000 0.910 814 V CB 1.935 33.526 31.823 -0.388 0.000 1.008 814 V HN 0.754 nan 8.190 nan 0.000 0.424 815 S N 2.601 118.182 115.700 -0.198 0.000 2.594 815 S HA 0.783 5.266 4.470 0.022 0.000 0.296 815 S C -1.040 173.482 174.600 -0.129 0.000 1.124 815 S CA -0.526 57.594 58.200 -0.134 0.000 1.011 815 S CB 1.903 65.062 63.200 -0.068 0.000 1.016 815 S HN 0.685 nan 8.310 nan 0.000 0.485 816 V N 4.007 123.860 119.914 -0.102 0.000 2.888 816 V HA 0.513 4.646 4.120 0.022 0.000 0.309 816 V C -1.325 174.790 176.094 0.035 0.000 1.114 816 V CA -0.939 61.342 62.300 -0.032 0.000 0.940 816 V CB 2.000 33.779 31.823 -0.073 0.000 1.021 816 V HN 0.844 nan 8.190 nan 0.000 0.426 817 K N 5.811 126.272 120.400 0.100 0.000 2.368 817 K HA 0.452 4.785 4.320 0.022 0.000 0.282 817 K C -0.719 176.047 176.600 0.276 0.000 1.035 817 K CA -0.145 56.241 56.287 0.165 0.000 0.973 817 K CB 0.877 33.438 32.500 0.102 0.000 0.957 817 K HN 0.549 nan 8.250 nan 0.000 0.474 818 L N 5.591 126.946 121.223 0.220 0.000 2.305 818 L HA 0.204 4.557 4.340 0.022 0.000 0.281 818 L C -1.638 175.353 176.870 0.201 0.000 1.085 818 L CA -1.948 52.972 54.840 0.134 0.000 0.813 818 L CB 0.956 43.057 42.059 0.069 0.000 1.157 818 L HN 0.435 nan 8.230 nan 0.000 0.436 819 P HA 0.131 nan 4.420 nan 0.000 0.230 819 P C -0.411 176.847 177.300 -0.070 0.000 1.791 819 P CA 0.223 63.090 63.100 -0.389 0.000 1.020 819 P CB -0.310 31.058 31.700 -0.554 0.000 1.977 820 I N 2.333 122.989 120.570 0.142 0.000 2.330 820 I HA 0.202 4.385 4.170 0.022 0.000 0.286 820 I C 0.841 177.178 176.117 0.366 0.000 1.025 820 I CA -0.187 61.262 61.300 0.248 0.000 1.197 820 I CB 1.322 39.501 38.000 0.297 0.000 1.358 820 I HN 0.107 nan 8.210 nan 0.000 0.467 821 T N 2.104 116.741 114.554 0.138 0.000 2.932 821 T HA 0.328 4.692 4.350 0.022 0.000 0.289 821 T C 0.721 175.328 174.700 -0.155 0.000 1.039 821 T CA -0.830 61.301 62.100 0.053 0.000 1.024 821 T CB 2.267 71.121 68.868 -0.024 0.000 1.090 821 T HN 0.320 nan 8.240 nan 0.000 0.496 822 L N 1.880 122.856 121.223 -0.412 0.000 2.043 822 L HA -0.148 4.206 4.340 0.022 0.000 0.212 822 L C 2.452 179.098 176.870 -0.372 0.000 1.075 822 L CA 2.262 56.841 54.840 -0.435 0.000 0.752 822 L CB -1.057 40.678 42.059 -0.539 0.000 0.891 822 L HN 0.903 nan 8.230 nan 0.000 0.432 823 N N -1.235 117.147 118.700 -0.530 0.000 2.443 823 N HA -0.226 4.527 4.740 0.022 0.000 0.184 823 N C 1.318 176.482 175.510 -0.577 0.000 1.037 823 N CA 0.917 53.540 53.050 -0.712 0.000 0.896 823 N CB -0.453 37.281 38.487 -1.256 0.000 0.959 823 N HN 0.348 nan 8.380 nan 0.000 0.442 824 K N 0.521 120.448 120.400 -0.788 0.000 2.360 824 K HA -0.034 4.299 4.320 0.022 0.000 0.201 824 K C 0.587 176.522 176.600 -1.108 0.000 1.046 824 K CA 0.508 56.039 56.287 -1.260 0.000 0.945 824 K CB -0.373 30.776 32.500 -2.251 0.000 0.750 824 K HN 0.374 nan 8.250 nan 0.000 0.464 825 F N -0.324 119.454 119.950 -0.287 0.000 2.713 825 F HA 0.239 4.780 4.527 0.023 0.000 0.294 825 F C 0.501 176.287 175.800 -0.023 0.000 1.152 825 F CA -0.675 57.285 58.000 -0.067 0.000 1.385 825 F CB -0.273 38.720 39.000 -0.012 0.000 0.981 825 F HN -0.190 nan 8.300 nan 0.000 0.514 826 F N 1.365 121.293 119.950 -0.037 0.000 2.389 826 F HA 0.265 4.804 4.527 0.021 0.000 0.337 826 F C 0.496 176.337 175.800 0.068 0.000 1.112 826 F CA -0.595 57.388 58.000 -0.028 0.000 1.192 826 F CB 0.841 39.773 39.000 -0.115 0.000 1.185 826 F HN -0.071 nan 8.300 nan 0.000 0.552 827 Q N 7.037 127.083 119.800 0.410 0.000 2.339 827 Q HA 0.342 4.695 4.340 0.022 0.000 0.268 827 Q C -2.713 173.390 176.000 0.171 0.000 1.027 827 Q CA -2.350 53.627 55.803 0.290 0.000 0.759 827 Q CB 1.821 30.793 28.738 0.389 0.000 1.244 827 Q HN 0.196 nan 8.270 nan 0.000 0.464 828 P HA 0.027 nan 4.420 nan 0.000 0.271 828 P C -0.841 176.481 177.300 0.036 0.000 1.216 828 P CA 0.132 63.219 63.100 -0.022 0.000 0.776 828 P CB 0.870 32.544 31.700 -0.044 0.000 0.881 829 T N -0.347 114.225 114.554 0.031 0.000 2.934 829 T HA 0.321 4.684 4.350 0.022 0.000 0.328 829 T C 0.080 174.808 174.700 0.048 0.000 1.068 829 T CA -0.832 61.303 62.100 0.057 0.000 1.018 829 T CB 0.763 69.680 68.868 0.082 0.000 1.009 829 T HN 0.184 nan 8.240 nan 0.000 0.471 833 S N -0.388 115.354 115.700 0.071 0.000 2.365 833 S HA -0.275 4.208 4.470 0.022 0.000 0.225 833 S C 1.898 176.639 174.600 0.235 0.000 1.039 833 S CA 2.673 60.943 58.200 0.118 0.000 1.033 833 S CB -0.393 62.906 63.200 0.164 0.000 0.887 833 S HN 0.862 nan 8.310 nan 0.000 0.447 834 Q N 0.050 119.976 119.800 0.211 0.000 2.096 834 Q HA -0.189 4.164 4.340 0.022 0.000 0.204 834 Q C 1.458 177.567 176.000 0.182 0.000 0.982 834 Q CA 2.120 58.054 55.803 0.220 0.000 0.850 834 Q CB -0.338 28.483 28.738 0.139 0.000 0.901 834 Q HN 0.510 nan 8.270 nan 0.000 0.422 835 D N -0.252 120.227 120.400 0.131 0.000 2.144 835 D HA -0.135 4.519 4.640 0.022 0.000 0.200 835 D C 1.441 177.792 176.300 0.085 0.000 0.978 835 D CA 0.836 54.895 54.000 0.099 0.000 0.833 835 D CB -0.332 40.518 40.800 0.084 0.000 0.961 835 D HN 0.300 nan 8.370 nan 0.000 0.470 836 F N 0.280 120.192 119.950 -0.063 0.000 2.075 836 F HA -0.164 4.376 4.527 0.022 0.000 0.297 836 F C 1.961 177.664 175.800 -0.162 0.000 1.113 836 F CA 1.379 59.274 58.000 -0.174 0.000 1.218 836 F CB -0.487 38.275 39.000 -0.397 0.000 0.984 836 F HN -0.111 nan 8.300 nan 0.000 0.472 837 F N 0.575 120.604 119.950 0.132 0.000 2.216 837 F HA -0.207 4.334 4.527 0.022 0.000 0.300 837 F C 2.520 178.348 175.800 0.047 0.000 1.085 837 F CA 1.400 59.441 58.000 0.068 0.000 1.326 837 F CB -0.657 38.411 39.000 0.113 0.000 1.027 837 F HN 0.055 nan 8.300 nan 0.000 0.497 838 Q N -0.048 119.854 119.800 0.169 0.000 2.079 838 Q HA -0.172 4.181 4.340 0.022 0.000 0.200 838 Q C 2.292 178.319 176.000 0.046 0.000 0.974 838 Q CA 1.325 57.193 55.803 0.108 0.000 0.840 838 Q CB -0.203 28.585 28.738 0.083 0.000 0.898 838 Q HN 0.406 nan 8.270 nan 0.000 0.430 839 R N -0.186 120.300 120.500 -0.023 0.000 2.092 839 R HA -0.125 4.229 4.340 0.022 0.000 0.231 839 R C 2.048 178.295 176.300 -0.089 0.000 1.119 839 R CA 1.105 57.163 56.100 -0.069 0.000 0.970 839 R CB -0.317 29.924 30.300 -0.098 0.000 0.864 839 R HN 0.466 nan 8.270 nan 0.000 0.440 840 W N 2.323 123.401 121.300 -0.371 0.000 2.338 840 W HA -0.196 4.476 4.660 0.021 0.000 0.304 840 W C 0.703 177.159 176.519 -0.105 0.000 1.212 840 W CA 1.405 58.561 57.345 -0.315 0.000 1.264 840 W CB 0.043 29.267 29.460 -0.392 0.000 1.142 840 W HN 0.014 nan 8.180 nan 0.000 0.512 841 K N 0.302 120.779 120.400 0.130 0.000 2.487 841 K HA -0.053 4.280 4.320 0.022 0.000 0.192 841 K C 1.617 178.213 176.600 -0.007 0.000 1.027 841 K CA 0.424 56.757 56.287 0.076 0.000 1.054 841 K CB -0.064 32.531 32.500 0.158 0.000 0.824 841 K HN 0.303 nan 8.250 nan 0.000 0.510 842 Q N 0.541 120.314 119.800 -0.046 0.000 2.392 842 Q HA 0.118 4.471 4.340 0.022 0.000 0.203 842 Q C 0.143 176.093 176.000 -0.084 0.000 0.917 842 Q CA -0.091 55.682 55.803 -0.049 0.000 0.939 842 Q CB 0.348 29.062 28.738 -0.039 0.000 1.063 842 Q HN 0.274 nan 8.270 nan 0.000 0.516 843 L N 0.936 122.072 121.223 -0.144 0.000 2.367 843 L HA 0.035 4.388 4.340 0.022 0.000 0.275 843 L C 0.661 177.461 176.870 -0.117 0.000 1.129 843 L CA 0.208 54.950 54.840 -0.164 0.000 0.839 843 L CB 0.780 42.670 42.059 -0.282 0.000 1.133 843 L HN 0.060 nan 8.230 nan 0.000 0.453 844 S N 1.827 117.476 115.700 -0.086 0.000 2.741 844 S HA 0.124 4.608 4.470 0.022 0.000 0.245 844 S C 0.643 175.210 174.600 -0.055 0.000 1.083 844 S CA -0.361 57.803 58.200 -0.060 0.000 0.873 844 S CB -0.231 62.944 63.200 -0.041 0.000 0.814 844 S HN 0.661 nan 8.310 nan 0.000 0.476 845 N N 4.528 123.193 118.700 -0.058 0.000 2.431 845 N HA 0.225 4.979 4.740 0.022 0.000 0.265 845 N C -1.476 174.002 175.510 -0.054 0.000 1.184 845 N CA -1.734 51.287 53.050 -0.048 0.000 0.943 845 N CB 1.193 39.654 38.487 -0.044 0.000 1.080 845 N HN 0.121 nan 8.380 nan 0.000 0.477 846 P HA -0.166 nan 4.420 nan 0.000 0.218 846 P C 0.650 177.930 177.300 -0.035 0.000 1.148 846 P CA 1.172 64.250 63.100 -0.037 0.000 0.822 846 P CB 0.463 32.150 31.700 -0.022 0.000 0.784 847 Q N 0.045 119.827 119.800 -0.030 0.000 2.291 847 Q HA -0.117 4.236 4.340 0.022 0.000 0.205 847 Q C 2.092 178.073 176.000 -0.033 0.000 0.970 847 Q CA 1.154 56.942 55.803 -0.025 0.000 0.876 847 Q CB -0.483 28.243 28.738 -0.021 0.000 0.935 847 Q HN 0.552 nan 8.270 nan 0.000 0.455 848 Q N 0.305 120.076 119.800 -0.049 0.000 2.472 848 Q HA 0.013 4.366 4.340 0.022 0.000 0.208 848 Q C 0.251 176.204 176.000 -0.079 0.000 0.958 848 Q CA 0.128 55.894 55.803 -0.062 0.000 0.932 848 Q CB 0.362 29.055 28.738 -0.076 0.000 1.007 848 Q HN 0.287 nan 8.270 nan 0.000 0.508 849 E N 0.665 120.818 120.200 -0.077 0.000 2.151 849 E HA 0.362 4.725 4.350 0.022 0.000 0.275 849 E C -1.496 175.091 176.600 -0.021 0.000 0.936 849 E CA -0.479 55.873 56.400 -0.081 0.000 0.777 849 E CB 1.383 31.018 29.700 -0.107 0.000 1.108 849 E HN -0.160 nan 8.360 nan 0.000 0.401 850 V N 4.859 124.779 119.914 0.009 0.000 2.531 850 V HA 0.301 4.434 4.120 0.022 0.000 0.301 850 V C -0.529 175.610 176.094 0.075 0.000 1.034 850 V CA -0.748 61.575 62.300 0.038 0.000 0.865 850 V CB 1.706 33.551 31.823 0.038 0.000 0.995 850 V HN 0.739 nan 8.190 nan 0.000 0.424 851 Q N 3.071 122.922 119.800 0.084 0.000 2.345 851 Q HA 0.610 4.963 4.340 0.022 0.000 0.268 851 Q C -0.998 175.078 176.000 0.126 0.000 1.054 851 Q CA -0.840 55.033 55.803 0.118 0.000 0.835 851 Q CB 2.738 31.543 28.738 0.112 0.000 1.339 851 Q HN 0.654 nan 8.270 nan 0.000 0.447 852 N N 1.591 120.397 118.700 0.177 0.000 2.425 852 N HA 0.395 5.148 4.740 0.022 0.000 0.289 852 N C -1.920 173.776 175.510 0.311 0.000 1.074 852 N CA -0.328 52.860 53.050 0.230 0.000 0.905 852 N CB 1.257 39.886 38.487 0.235 0.000 1.586 852 N HN 0.557 nan 8.380 nan 0.000 0.490 853 I N 4.367 125.077 120.570 0.234 0.000 2.355 853 I HA 0.476 4.659 4.170 0.022 0.000 0.288 853 I C -0.702 175.542 176.117 0.212 0.000 0.999 853 I CA -0.849 60.531 61.300 0.133 0.000 1.163 853 I CB 0.364 38.401 38.000 0.063 0.000 1.316 853 I HN 0.453 nan 8.210 nan 0.000 0.454 854 F N 3.883 123.889 119.950 0.094 0.000 2.629 854 F HA 0.642 5.182 4.527 0.021 0.000 0.316 854 F C -0.879 174.985 175.800 0.106 0.000 1.081 854 F CA -1.368 56.685 58.000 0.089 0.000 0.954 854 F CB 0.985 40.039 39.000 0.089 0.000 1.337 854 F HN 0.101 nan 8.300 nan 0.000 0.474 855 K N 1.588 122.144 120.400 0.260 0.000 2.249 855 K HA 0.603 4.937 4.320 0.022 0.000 0.280 855 K C -0.225 176.536 176.600 0.269 0.000 1.033 855 K CA -0.519 55.856 56.287 0.146 0.000 0.946 855 K CB 1.427 33.992 32.500 0.109 0.000 1.005 855 K HN 0.848 nan 8.250 nan 0.000 0.469 856 A N 2.970 125.891 122.820 0.168 0.000 2.488 856 A HA 0.029 4.362 4.320 0.022 0.000 0.249 856 A C 0.534 178.201 177.584 0.138 0.000 1.083 856 A CA 0.070 52.276 52.037 0.282 0.000 0.768 856 A CB 0.203 19.314 19.000 0.185 0.000 1.017 856 A HN 0.826 nan 8.150 nan 0.000 0.496 857 K N 0.673 121.088 120.400 0.026 0.000 2.323 857 K HA 0.072 4.405 4.320 0.022 0.000 0.197 857 K C -0.039 176.368 176.600 -0.322 0.000 1.043 857 K CA 0.662 56.805 56.287 -0.241 0.000 0.997 857 K CB 0.088 32.262 32.500 -0.543 0.000 0.807 857 K HN 0.830 nan 8.250 nan 0.000 0.497 858 H N -0.165 119.005 119.070 0.167 0.000 2.771 858 H HA 0.337 4.902 4.556 0.015 0.000 0.367 858 H C -2.262 173.153 175.328 0.145 0.000 1.172 858 H CA -2.626 53.498 56.048 0.128 0.000 1.186 858 H CB 0.484 30.308 29.762 0.103 0.000 1.790 858 H HN -0.166 nan 8.280 nan 0.000 0.556 862 T N 0.537 115.189 114.554 0.162 0.000 2.620 862 T HA -0.238 4.126 4.350 0.022 0.000 0.267 862 T C 1.595 176.404 174.700 0.182 0.000 1.044 862 T CA 1.300 63.540 62.100 0.234 0.000 1.161 862 T CB 0.184 69.167 68.868 0.192 0.000 0.862 862 T HN 0.349 nan 8.240 nan 0.000 0.438 863 E N 0.614 120.882 120.200 0.112 0.000 2.110 863 E HA -0.048 4.315 4.350 0.022 0.000 0.193 863 E C 2.352 178.983 176.600 0.052 0.000 0.988 863 E CA 0.650 57.096 56.400 0.078 0.000 0.804 863 E CB -0.353 29.377 29.700 0.050 0.000 0.745 863 E HN 0.431 nan 8.360 nan 0.000 0.458 864 I N 1.200 121.798 120.570 0.047 0.000 2.202 864 I HA -0.170 4.013 4.170 0.022 0.000 0.242 864 I C 2.203 178.335 176.117 0.025 0.000 1.091 864 I CA 1.177 62.489 61.300 0.020 0.000 1.368 864 I CB -1.676 36.334 38.000 0.017 0.000 1.058 864 I HN 0.050 nan 8.210 nan 0.000 0.410 865 T N 1.323 115.903 114.554 0.044 0.000 2.684 865 T HA -0.193 4.171 4.350 0.022 0.000 0.267 865 T C 1.961 176.602 174.700 -0.097 0.000 1.036 865 T CA 1.423 63.517 62.100 -0.011 0.000 1.148 865 T CB -0.156 68.549 68.868 -0.272 0.000 0.863 865 T HN 0.321 nan 8.240 nan 0.000 0.436 866 K N 1.061 121.434 120.400 -0.045 0.000 2.057 866 K HA 0.001 4.334 4.320 0.022 0.000 0.207 866 K C 2.679 179.290 176.600 0.019 0.000 1.049 866 K CA 1.232 57.533 56.287 0.024 0.000 0.931 866 K CB -0.304 32.268 32.500 0.120 0.000 0.714 866 K HN 0.293 nan 8.250 nan 0.000 0.440 867 A N 1.794 124.622 122.820 0.014 0.000 1.933 867 A HA -0.198 4.136 4.320 0.022 0.000 0.218 867 A C 1.910 179.489 177.584 -0.008 0.000 1.175 867 A CA 1.531 53.569 52.037 0.001 0.000 0.628 867 A CB -0.276 18.718 19.000 -0.011 0.000 0.814 867 A HN 0.190 nan 8.150 nan 0.000 0.444 868 K N -0.398 119.991 120.400 -0.018 0.000 2.026 868 K HA -0.044 4.289 4.320 0.022 0.000 0.208 868 K C 1.787 178.403 176.600 0.027 0.000 1.048 868 K CA 1.573 57.825 56.287 -0.059 0.000 0.929 868 K CB -0.352 32.031 32.500 -0.196 0.000 0.713 868 K HN 0.530 nan 8.250 nan 0.000 0.439 869 I N 0.902 121.520 120.570 0.080 0.000 2.226 869 I HA -0.287 3.896 4.170 0.022 0.000 0.245 869 I C 2.191 178.358 176.117 0.084 0.000 1.100 869 I CA 1.304 62.662 61.300 0.097 0.000 1.374 869 I CB -0.266 37.746 38.000 0.020 0.000 1.057 869 I HN 0.137 nan 8.210 nan 0.000 0.413 870 I N 0.638 121.232 120.570 0.040 0.000 2.252 870 I HA -0.189 3.994 4.170 0.022 0.000 0.245 870 I C 2.639 178.771 176.117 0.024 0.000 1.102 870 I CA 1.535 62.845 61.300 0.016 0.000 1.385 870 I CB -0.798 37.207 38.000 0.009 0.000 1.064 870 I HN 0.249 nan 8.210 nan 0.000 0.414 871 G N 0.375 109.196 108.800 0.035 0.000 2.422 871 G HA2 -0.287 3.686 3.960 0.022 0.000 0.218 871 G HA3 -0.287 3.686 3.960 0.022 0.000 0.218 871 G C 1.588 176.525 174.900 0.063 0.000 1.140 871 G CA 0.218 45.334 45.100 0.027 0.000 0.775 871 G HN 0.290 nan 8.290 nan 0.000 0.545 872 F N 1.683 121.604 119.950 -0.049 0.000 2.161 872 F HA 0.132 4.671 4.527 0.020 0.000 0.300 872 F C 2.175 177.996 175.800 0.036 0.000 1.089 872 F CA 2.023 60.017 58.000 -0.009 0.000 1.282 872 F CB 0.202 39.213 39.000 0.020 0.000 1.010 872 F HN 0.295 nan 8.300 nan 0.000 0.485 873 G N -1.244 107.543 108.800 -0.022 0.000 2.901 873 G HA2 -0.136 3.837 3.960 0.022 0.000 0.194 873 G HA3 -0.136 3.837 3.960 0.022 0.000 0.194 873 G C 0.464 175.045 174.900 -0.532 0.000 1.020 873 G CA 0.096 45.095 45.100 -0.169 0.000 0.787 873 G HN 0.710 nan 8.290 nan 0.000 0.477 874 S N 0.780 115.995 115.700 -0.809 0.000 2.634 874 S HA 0.780 5.263 4.470 0.022 0.000 0.261 874 S C 0.698 175.125 174.600 -0.288 0.000 1.271 874 S CA 0.682 58.407 58.200 -0.792 0.000 0.985 874 S CB 1.570 64.375 63.200 -0.658 0.000 0.968 874 S HN 1.861 nan 8.310 nan 0.000 0.568 875 A N 0.425 123.135 122.820 -0.183 0.000 2.371 875 A HA 0.567 4.901 4.320 0.022 0.000 0.257 875 A C -0.390 177.153 177.584 -0.069 0.000 1.089 875 A CA -0.632 51.355 52.037 -0.083 0.000 0.794 875 A CB -0.051 18.925 19.000 -0.040 0.000 1.029 875 A HN 1.012 nan 8.150 nan 0.000 0.488 876 L N 3.001 124.198 121.223 -0.043 0.000 2.276 876 L HA 0.487 4.841 4.340 0.022 0.000 0.286 876 L C -0.824 176.015 176.870 -0.052 0.000 1.024 876 L CA -0.060 54.763 54.840 -0.029 0.000 0.826 876 L CB 0.554 42.620 42.059 0.013 0.000 1.211 876 L HN 0.566 nan 8.230 nan 0.000 0.422 877 L N 5.198 126.356 121.223 -0.108 0.000 2.278 877 L HA 0.398 4.751 4.340 0.022 0.000 0.287 877 L C 0.206 176.990 176.870 -0.142 0.000 1.072 877 L CA -0.520 54.234 54.840 -0.143 0.000 0.819 877 L CB 0.544 42.452 42.059 -0.252 0.000 1.176 877 L HN 0.516 nan 8.230 nan 0.000 0.435 878 E N 3.437 123.580 120.200 -0.095 0.000 2.313 878 E HA 0.098 4.461 4.350 0.022 0.000 0.276 878 E C 0.039 176.580 176.600 -0.099 0.000 1.031 878 E CA -0.245 56.102 56.400 -0.088 0.000 0.857 878 E CB 0.914 30.582 29.700 -0.053 0.000 1.040 878 E HN 0.467 nan 8.360 nan 0.000 0.408 879 E N 0.520 120.654 120.200 -0.110 0.000 2.271 879 E HA -0.189 4.174 4.350 0.022 0.000 0.223 879 E C 0.301 176.855 176.600 -0.077 0.000 1.223 879 E CA 0.016 56.362 56.400 -0.090 0.000 0.704 879 E CB -1.288 28.377 29.700 -0.058 0.000 1.194 879 E HN 0.241 nan 8.360 nan 0.000 0.375 880 V N -0.500 119.336 119.914 -0.129 0.000 2.743 880 V HA -0.003 4.130 4.120 0.022 0.000 0.237 880 V C 0.982 177.104 176.094 0.046 0.000 1.113 880 V CA 0.885 63.118 62.300 -0.112 0.000 1.141 880 V CB 0.236 31.809 31.823 -0.417 0.000 0.873 880 V HN 0.374 nan 8.190 nan 0.000 0.486 881 D N 0.738 121.099 120.400 -0.065 0.000 2.390 881 D HA 0.096 4.749 4.640 0.022 0.000 0.249 881 D C -1.738 174.557 176.300 -0.008 0.000 1.144 881 D CA -1.470 52.551 54.000 0.034 0.000 0.880 881 D CB 1.966 42.709 40.800 -0.095 0.000 1.182 881 D HN 0.064 nan 8.370 nan 0.000 0.451 882 P HA -0.109 nan 4.420 nan 0.000 0.219 882 P C 0.136 177.398 177.300 -0.064 0.000 1.146 882 P CA 0.662 63.735 63.100 -0.045 0.000 0.808 882 P CB 0.163 31.820 31.700 -0.070 0.000 0.779 883 N N 0.124 118.780 118.700 -0.074 0.000 2.408 883 N HA 0.044 4.797 4.740 0.022 0.000 0.257 883 N C -1.494 173.939 175.510 -0.128 0.000 1.064 883 N CA -2.248 50.748 53.050 -0.090 0.000 0.952 883 N CB 0.638 39.076 38.487 -0.083 0.000 1.093 883 N HN -0.005 nan 8.380 nan 0.000 0.490 884 P HA -0.081 nan 4.420 nan 0.000 0.228 884 P C 0.542 177.696 177.300 -0.245 0.000 1.151 884 P CA 0.672 63.672 63.100 -0.168 0.000 0.770 884 P CB 0.289 31.915 31.700 -0.123 0.000 0.786 885 A N -0.831 121.856 122.820 -0.220 0.000 2.072 885 A HA 0.015 4.348 4.320 0.022 0.000 0.216 885 A C 1.107 178.455 177.584 -0.394 0.000 1.156 885 A CA 0.320 52.202 52.037 -0.258 0.000 0.701 885 A CB -0.641 18.276 19.000 -0.139 0.000 0.816 885 A HN 0.204 nan 8.150 nan 0.000 0.458 886 N N -0.607 117.897 118.700 -0.326 0.000 2.483 886 N HA 0.502 5.256 4.740 0.022 0.000 0.269 886 N C -1.105 174.125 175.510 -0.466 0.000 1.209 886 N CA 0.113 53.004 53.050 -0.265 0.000 0.969 886 N CB 0.339 38.745 38.487 -0.136 0.000 1.173 886 N HN 0.162 nan 8.380 nan 0.000 0.475 887 F N -0.291 119.583 119.950 -0.127 0.000 2.495 887 F HA 0.497 5.038 4.527 0.024 0.000 0.327 887 F C 0.118 175.799 175.800 -0.198 0.000 1.103 887 F CA -0.888 57.021 58.000 -0.152 0.000 0.949 887 F CB 1.419 40.331 39.000 -0.146 0.000 1.142 887 F HN -0.053 nan 8.300 nan 0.000 0.457 888 V N 1.821 121.670 119.914 -0.109 0.000 2.604 888 V HA 0.915 5.048 4.120 0.022 0.000 0.305 888 V C -0.048 175.909 176.094 -0.229 0.000 1.043 888 V CA -0.651 61.460 62.300 -0.316 0.000 0.888 888 V CB 1.836 33.212 31.823 -0.745 0.000 0.995 888 V HN 0.933 nan 8.190 nan 0.000 0.429 889 G N 2.170 110.900 108.800 -0.116 0.000 2.619 889 G HA2 0.892 4.865 3.960 0.022 0.000 0.296 889 G HA3 0.892 4.865 3.960 0.022 0.000 0.296 889 G C -1.322 173.650 174.900 0.121 0.000 1.334 889 G CA -0.259 44.828 45.100 -0.022 0.000 0.934 889 G HN 1.210 nan 8.290 nan 0.000 0.476 890 A N -0.694 122.169 122.820 0.071 0.000 2.547 890 A HA 1.010 5.343 4.320 0.022 0.000 0.297 890 A C -0.147 177.457 177.584 0.033 0.000 1.056 890 A CA 0.074 52.203 52.037 0.152 0.000 0.688 890 A CB 1.801 20.945 19.000 0.240 0.000 1.282 890 A HN 2.283 nan 8.150 nan 0.000 0.400 891 G N -0.213 108.658 108.800 0.118 0.000 2.506 891 G HA2 0.576 4.549 3.960 0.022 0.000 0.292 891 G HA3 0.576 4.549 3.960 0.022 0.000 0.292 891 G C -1.780 173.316 174.900 0.328 0.000 1.425 891 G CA -0.536 44.650 45.100 0.143 0.000 0.788 891 G HN 0.829 nan 8.290 nan 0.000 0.490 892 I N 0.966 121.696 120.570 0.266 0.000 2.436 892 I HA 0.371 4.554 4.170 0.022 0.000 0.289 892 I C -0.414 175.606 176.117 -0.162 0.000 1.010 892 I CA -0.916 60.386 61.300 0.004 0.000 1.098 892 I CB 1.981 39.869 38.000 -0.187 0.000 1.266 892 I HN 0.169 nan 8.210 nan 0.000 0.434 893 I N 5.623 126.027 120.570 -0.277 0.000 2.352 893 I HA 0.197 4.380 4.170 0.022 0.000 0.290 893 I C 0.099 176.050 176.117 -0.275 0.000 1.036 893 I CA -0.230 60.853 61.300 -0.362 0.000 1.336 893 I CB 0.387 38.145 38.000 -0.405 0.000 1.407 893 I HN 0.432 nan 8.210 nan 0.000 0.497 894 H N 4.673 123.767 119.070 0.041 0.000 2.488 894 H HA 0.462 5.031 4.556 0.022 0.000 0.322 894 H C 0.292 175.606 175.328 -0.024 0.000 1.078 894 H CA -0.184 55.890 56.048 0.043 0.000 1.260 894 H CB 1.680 31.501 29.762 0.098 0.000 1.425 894 H HN 0.603 nan 8.280 nan 0.000 0.471 895 T N -1.197 113.404 114.554 0.078 0.000 2.883 895 T HA 0.228 4.591 4.350 0.022 0.000 0.296 895 T C 1.169 175.864 174.700 -0.009 0.000 1.117 895 T CA -1.093 60.985 62.100 -0.037 0.000 1.006 895 T CB 2.693 71.532 68.868 -0.049 0.000 1.191 895 T HN 0.514 nan 8.240 nan 0.000 0.508 896 K N 0.044 120.417 120.400 -0.045 0.000 2.057 896 K HA -0.132 4.202 4.320 0.022 0.000 0.207 896 K C 1.984 178.578 176.600 -0.010 0.000 1.049 896 K CA 2.227 58.497 56.287 -0.028 0.000 0.931 896 K CB -0.653 31.822 32.500 -0.043 0.000 0.714 896 K HN 0.817 nan 8.250 nan 0.000 0.440 897 T N -2.516 112.030 114.554 -0.012 0.000 3.051 897 T HA 0.034 4.397 4.350 0.022 0.000 0.255 897 T C 0.588 175.291 174.700 0.004 0.000 1.085 897 T CA 0.467 62.564 62.100 -0.005 0.000 1.109 897 T CB -0.014 68.848 68.868 -0.009 0.000 0.921 897 T HN 0.299 nan 8.240 nan 0.000 0.488 898 T N -0.155 114.404 114.554 0.009 0.000 2.942 898 T HA 0.545 4.908 4.350 0.022 0.000 0.327 898 T C -2.078 172.635 174.700 0.022 0.000 1.360 898 T CA -1.148 60.959 62.100 0.012 0.000 1.055 898 T CB 2.127 70.993 68.868 -0.003 0.000 1.261 898 T HN 0.006 nan 8.240 nan 0.000 0.485 899 Q N 1.710 121.527 119.800 0.027 0.000 2.322 899 Q HA 0.614 4.967 4.340 0.022 0.000 0.265 899 Q C -0.969 175.013 176.000 -0.030 0.000 0.985 899 Q CA -0.597 55.215 55.803 0.016 0.000 0.849 899 Q CB 1.952 30.739 28.738 0.082 0.000 1.274 899 Q HN 0.748 nan 8.270 nan 0.000 0.449 900 I N 1.039 121.564 120.570 -0.076 0.000 2.355 900 I HA 0.387 4.570 4.170 0.022 0.000 0.288 900 I C 0.778 176.867 176.117 -0.048 0.000 0.999 900 I CA -0.456 60.807 61.300 -0.061 0.000 1.163 900 I CB 1.907 39.861 38.000 -0.076 0.000 1.316 900 I HN 0.572 nan 8.210 nan 0.000 0.454 901 G N 5.127 113.920 108.800 -0.013 0.000 2.403 901 G HA2 0.449 4.422 3.960 0.022 0.000 0.259 901 G HA3 0.449 4.422 3.960 0.022 0.000 0.259 901 G C -0.708 174.226 174.900 0.057 0.000 1.244 901 G CA -0.093 45.024 45.100 0.027 0.000 0.849 901 G HN 0.675 nan 8.290 nan 0.000 0.532 902 C N 2.130 121.516 119.300 0.144 0.000 2.547 902 C HA 0.710 5.183 4.460 0.022 0.000 0.313 902 C C -0.076 175.066 174.990 0.253 0.000 1.191 902 C CA -0.732 58.409 59.018 0.204 0.000 1.474 902 C CB 0.683 28.627 27.740 0.340 0.000 2.081 902 C HN 0.634 nan 8.230 nan 0.000 0.476 903 L N 3.475 124.852 121.223 0.256 0.000 2.381 903 L HA 0.866 5.219 4.340 0.022 0.000 0.268 903 L C -0.875 176.293 176.870 0.496 0.000 0.997 903 L CA -0.644 54.444 54.840 0.415 0.000 0.818 903 L CB 1.679 43.974 42.059 0.394 0.000 1.310 903 L HN 0.636 nan 8.230 nan 0.000 0.416 904 L N 0.597 122.135 121.223 0.525 0.000 2.434 904 L HA 0.787 5.140 4.340 0.022 0.000 0.260 904 L C -0.873 176.180 176.870 0.304 0.000 0.983 904 L CA -0.631 54.456 54.840 0.411 0.000 0.820 904 L CB 2.074 44.285 42.059 0.253 0.000 1.361 904 L HN 0.614 nan 8.230 nan 0.000 0.410 905 R N 2.384 123.039 120.500 0.257 0.000 2.532 905 R HA 0.775 5.128 4.340 0.022 0.000 0.297 905 R C -2.096 174.256 176.300 0.087 0.000 0.984 905 R CA -0.762 55.388 56.100 0.084 0.000 0.884 905 R CB 1.877 32.169 30.300 -0.014 0.000 1.182 905 R HN 0.847 nan 8.270 nan 0.000 0.442 906 L N 3.663 124.916 121.223 0.050 0.000 2.319 906 L HA 0.447 4.800 4.340 0.022 0.000 0.281 906 L C -1.157 175.786 176.870 0.122 0.000 1.005 906 L CA -0.020 54.836 54.840 0.027 0.000 0.828 906 L CB 1.750 43.706 42.059 -0.171 0.000 1.227 906 L HN 0.652 nan 8.230 nan 0.000 0.415 907 E N 6.746 127.008 120.200 0.104 0.000 2.145 907 E HA 0.410 4.774 4.350 0.022 0.000 0.262 907 E C -2.469 174.172 176.600 0.068 0.000 0.883 907 E CA -1.885 54.560 56.400 0.076 0.000 0.748 907 E CB 1.238 30.954 29.700 0.027 0.000 1.140 907 E HN 0.428 nan 8.360 nan 0.000 0.417 908 P HA 0.099 nan 4.420 nan 0.000 0.284 908 P C -0.755 176.428 177.300 -0.195 0.000 1.253 908 P CA -0.617 62.376 63.100 -0.178 0.000 0.800 908 P CB 0.602 32.250 31.700 -0.088 0.000 0.961 909 N N 3.021 121.550 118.700 -0.286 0.000 2.706 909 N HA 0.101 4.854 4.740 0.022 0.000 0.240 909 N C 0.508 175.895 175.510 -0.205 0.000 1.039 909 N CA -0.352 52.584 53.050 -0.190 0.000 0.888 909 N CB 0.125 38.513 38.487 -0.165 0.000 1.128 909 N HN 0.133 nan 8.380 nan 0.000 0.512 910 L N 3.332 124.461 121.223 -0.156 0.000 2.042 910 L HA -0.128 4.225 4.340 0.022 0.000 0.210 910 L C 2.339 179.147 176.870 -0.103 0.000 1.076 910 L CA 1.949 56.711 54.840 -0.130 0.000 0.749 910 L CB -0.392 41.614 42.059 -0.088 0.000 0.893 910 L HN 0.707 nan 8.230 nan 0.000 0.432 911 Q N -1.161 118.588 119.800 -0.085 0.000 2.046 911 Q HA -0.154 4.199 4.340 0.022 0.000 0.200 911 Q C 1.947 177.907 176.000 -0.068 0.000 0.975 911 Q CA 1.691 57.456 55.803 -0.065 0.000 0.836 911 Q CB -0.204 28.503 28.738 -0.052 0.000 0.896 911 Q HN 0.557 nan 8.270 nan 0.000 0.428 912 A N -0.228 122.542 122.820 -0.083 0.000 2.208 912 A HA -0.001 4.332 4.320 0.022 0.000 0.209 912 A C 0.165 177.689 177.584 -0.100 0.000 1.161 912 A CA 0.159 52.149 52.037 -0.079 0.000 0.782 912 A CB 0.017 18.970 19.000 -0.078 0.000 0.816 912 A HN 0.492 nan 8.150 nan 0.000 0.477 916 R N 2.655 123.113 120.500 -0.070 0.000 2.337 916 R HA 0.674 5.027 4.340 0.022 0.000 0.319 916 R C -2.073 174.279 176.300 0.086 0.000 0.954 916 R CA -0.769 55.339 56.100 0.012 0.000 0.840 916 R CB 0.875 31.193 30.300 0.030 0.000 1.164 916 R HN 0.593 nan 8.270 nan 0.000 0.472 917 L N 3.603 124.932 121.223 0.176 0.000 2.295 917 L HA 0.526 4.879 4.340 0.022 0.000 0.285 917 L C -1.123 175.866 176.870 0.197 0.000 1.035 917 L CA 0.248 55.204 54.840 0.193 0.000 0.806 917 L CB 2.134 44.361 42.059 0.280 0.000 1.214 917 L HN 0.593 nan 8.230 nan 0.000 0.426 918 T N 6.207 120.894 114.554 0.222 0.000 2.812 918 T HA 0.534 4.897 4.350 0.022 0.000 0.282 918 T C -0.905 173.976 174.700 0.301 0.000 0.990 918 T CA -0.483 61.780 62.100 0.273 0.000 0.960 918 T CB 1.229 70.340 68.868 0.405 0.000 0.948 918 T HN 0.303 nan 8.240 nan 0.000 0.438 919 L N 3.667 125.003 121.223 0.189 0.000 2.313 919 L HA 0.562 4.915 4.340 0.022 0.000 0.283 919 L C 0.099 176.979 176.870 0.017 0.000 1.013 919 L CA -0.420 54.512 54.840 0.154 0.000 0.816 919 L CB 1.607 43.741 42.059 0.126 0.000 1.236 919 L HN 0.558 nan 8.230 nan 0.000 0.419 920 R N 2.004 122.472 120.500 -0.054 0.000 2.435 920 R HA 0.544 4.897 4.340 0.022 0.000 0.308 920 R C -0.290 175.947 176.300 -0.105 0.000 0.975 920 R CA -0.370 55.586 56.100 -0.239 0.000 0.867 920 R CB 2.293 32.181 30.300 -0.686 0.000 1.171 920 R HN 0.759 nan 8.270 nan 0.000 0.470 921 T N -2.155 112.354 114.554 -0.075 0.000 2.864 921 T HA 0.199 4.562 4.350 0.022 0.000 0.289 921 T C 0.874 175.541 174.700 -0.055 0.000 1.082 921 T CA -0.669 61.411 62.100 -0.034 0.000 1.009 921 T CB 1.652 70.520 68.868 -0.000 0.000 1.234 921 T HN 0.358 nan 8.240 nan 0.000 0.526 922 S N -0.621 115.055 115.700 -0.040 0.000 2.671 922 S HA 0.254 4.737 4.470 0.022 0.000 0.220 922 S C 0.353 174.930 174.600 -0.038 0.000 0.951 922 S CA -0.317 57.858 58.200 -0.042 0.000 0.932 922 S CB -0.659 62.522 63.200 -0.031 0.000 0.777 922 S HN 0.791 nan 8.310 nan 0.000 0.508 923 K N 1.350 121.726 120.400 -0.039 0.000 2.619 923 K HA 0.148 4.481 4.320 0.022 0.000 0.251 923 K C -0.286 176.294 176.600 -0.034 0.000 0.987 923 K CA -0.280 55.986 56.287 -0.035 0.000 0.844 923 K CB 1.270 33.748 32.500 -0.036 0.000 1.237 923 K HN 0.030 nan 8.250 nan 0.000 0.447 924 D N 2.361 122.743 120.400 -0.030 0.000 2.133 924 D HA -0.271 4.382 4.640 0.022 0.000 0.192 924 D C 1.259 177.546 176.300 -0.021 0.000 1.001 924 D CA 2.640 56.626 54.000 -0.025 0.000 0.844 924 D CB -0.765 40.022 40.800 -0.021 0.000 0.944 924 D HN 0.687 nan 8.370 nan 0.000 0.447 925 T N -1.662 112.879 114.554 -0.023 0.000 2.881 925 T HA -0.059 4.304 4.350 0.022 0.000 0.270 925 T C 2.190 176.867 174.700 -0.038 0.000 1.068 925 T CA 1.228 63.313 62.100 -0.025 0.000 1.131 925 T CB -0.682 68.173 68.868 -0.022 0.000 0.871 925 T HN 0.126 nan 8.240 nan 0.000 0.479 926 V N 1.448 121.334 119.914 -0.046 0.000 2.407 926 V HA -0.082 4.051 4.120 0.022 0.000 0.245 926 V C 3.006 179.084 176.094 -0.027 0.000 1.041 926 V CA 1.673 63.934 62.300 -0.064 0.000 1.040 926 V CB -0.774 30.998 31.823 -0.084 0.000 0.671 926 V HN 0.487 nan 8.190 nan 0.000 0.455 927 S N -0.197 115.497 115.700 -0.010 0.000 2.370 927 S HA -0.293 4.190 4.470 0.022 0.000 0.226 927 S C 1.987 176.602 174.600 0.026 0.000 1.033 927 S CA 1.915 60.125 58.200 0.017 0.000 1.011 927 S CB -0.306 62.894 63.200 0.000 0.000 0.852 927 S HN 0.595 nan 8.310 nan 0.000 0.457 928 Q N 1.733 121.538 119.800 0.008 0.000 2.016 928 Q HA -0.054 4.299 4.340 0.022 0.000 0.200 928 Q C 2.165 178.173 176.000 0.013 0.000 0.978 928 Q CA 1.620 57.429 55.803 0.011 0.000 0.833 928 Q CB -0.360 28.379 28.738 0.001 0.000 0.895 928 Q HN 0.250 nan 8.270 nan 0.000 0.427 929 R N -0.049 120.449 120.500 -0.004 0.000 2.081 929 R HA -0.029 4.324 4.340 0.022 0.000 0.235 929 R C 2.173 178.499 176.300 0.044 0.000 1.131 929 R CA 1.673 57.767 56.100 -0.010 0.000 0.960 929 R CB -0.825 29.430 30.300 -0.076 0.000 0.856 929 R HN 0.452 nan 8.270 nan 0.000 0.436 930 L N -0.818 120.450 121.223 0.076 0.000 2.093 930 L HA -0.195 4.158 4.340 0.022 0.000 0.208 930 L C 2.701 179.679 176.870 0.181 0.000 1.085 930 L CA 1.297 56.276 54.840 0.232 0.000 0.755 930 L CB -0.570 41.648 42.059 0.264 0.000 0.904 930 L HN 0.367 nan 8.230 nan 0.000 0.435 931 C N 0.604 119.961 119.300 0.095 0.000 2.446 931 C HA -0.141 4.332 4.460 0.022 0.000 0.277 931 C C 2.635 177.624 174.990 -0.001 0.000 1.275 931 C CA 1.009 60.057 59.018 0.050 0.000 1.727 931 C CB -0.570 27.204 27.740 0.057 0.000 2.010 931 C HN 0.524 nan 8.230 nan 0.000 0.486 932 E N 0.373 120.578 120.200 0.009 0.000 2.038 932 E HA -0.222 4.141 4.350 0.022 0.000 0.195 932 E C 2.116 178.704 176.600 -0.020 0.000 1.000 932 E CA 1.534 57.923 56.400 -0.019 0.000 0.803 932 E CB -0.306 29.396 29.700 0.003 0.000 0.750 932 E HN 0.635 nan 8.360 nan 0.000 0.448 933 L N 0.362 121.622 121.223 0.062 0.000 1.970 933 L HA -0.223 4.130 4.340 0.022 0.000 0.212 933 L C 2.593 179.469 176.870 0.011 0.000 1.071 933 L CA 0.747 55.666 54.840 0.131 0.000 0.751 933 L CB -0.374 41.885 42.059 0.333 0.000 0.889 933 L HN 0.181 nan 8.230 nan 0.000 0.432 934 L N -0.702 120.431 121.223 -0.150 0.000 2.131 934 L HA -0.171 4.183 4.340 0.022 0.000 0.210 934 L C 2.596 179.336 176.870 -0.218 0.000 1.092 934 L CA 1.587 56.168 54.840 -0.431 0.000 0.759 934 L CB -0.439 41.181 42.059 -0.731 0.000 0.903 934 L HN 0.112 nan 8.230 nan 0.000 0.435 935 S N -0.492 115.047 115.700 -0.268 0.000 2.400 935 S HA -0.150 4.333 4.470 0.022 0.000 0.232 935 S C 1.667 175.880 174.600 -0.645 0.000 1.025 935 S CA 1.142 58.938 58.200 -0.672 0.000 0.993 935 S CB -0.309 62.436 63.200 -0.758 0.000 0.808 935 S HN 0.493 nan 8.310 nan 0.000 0.478 936 E N 0.936 120.934 120.200 -0.337 0.000 2.418 936 E HA -0.017 4.346 4.350 0.022 0.000 0.197 936 E C 1.619 178.108 176.600 -0.185 0.000 1.026 936 E CA 0.477 56.748 56.400 -0.215 0.000 0.862 936 E CB -0.090 29.554 29.700 -0.094 0.000 0.799 936 E HN 0.522 nan 8.360 nan 0.000 0.518 937 Q N -0.824 118.790 119.800 -0.310 0.000 2.408 937 Q HA 0.124 4.477 4.340 0.022 0.000 0.205 937 Q C 0.452 176.114 176.000 -0.562 0.000 0.919 937 Q CA 0.305 55.820 55.803 -0.481 0.000 0.932 937 Q CB 0.265 28.539 28.738 -0.774 0.000 1.058 937 Q HN 0.194 nan 8.270 nan 0.000 0.517 938 F N 0.000 119.954 119.950 0.007 0.000 2.286 938 F HA 0.000 4.542 4.527 0.025 0.000 0.279 938 F CA 0.000 58.036 58.000 0.061 0.000 1.383 938 F CB 0.000 38.792 39.000 -0.346 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574