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 1q7f_1_B DATA FIRST_RESID 756 DATA SEQUENCE KSQIKRQRMI YHCKFGEFGV MEGQFTEPSG VAVNAQNDII VADTNNHRIQ DATA SEQUENCE IFDKEGRFKF QFGECGKRDS QLLYPNRVAV VRNSGDIIVT ERSPTHQIQI DATA SEQUENCE YNQYGQFVRK FGATILQHPR GVTVDNKGRI IVVECKVMRV IIFDQNGNVL DATA SEQUENCE HKFGCSKHLE FPNGVVVNDK QEIFISDNRA HCVKVFNYEG QYLRQIGGEG DATA SEQUENCE ITNYPIGVGI NSNGEILIAD NHNNFNLTIF TQDGQLISAL ESKVKHAQCF DATA SEQUENCE DVALMDDGSV VLASKDYRLY IYRYVQLAPV GM 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 756 K HA 0.000 nan 4.320 nan 0.000 0.191 756 K C 0.000 176.599 176.600 -0.002 0.000 0.988 756 K CA 0.000 56.287 56.287 0.001 0.000 0.838 756 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 757 S N 1.521 117.243 115.700 0.036 0.000 2.519 757 S HA -0.004 4.466 4.470 0.000 0.000 0.245 757 S C 0.930 175.541 174.600 0.020 0.000 1.152 757 S CA -0.555 57.666 58.200 0.036 0.000 1.175 757 S CB 0.199 63.451 63.200 0.087 0.000 0.829 757 S HN 0.469 nan 8.310 nan 0.000 0.472 758 Q N 1.077 120.883 119.800 0.009 0.000 2.344 758 Q HA -0.063 4.277 4.340 0.000 0.000 0.212 758 Q C 0.682 176.683 176.000 0.001 0.000 0.991 758 Q CA 0.802 56.608 55.803 0.005 0.000 0.897 758 Q CB -0.616 28.123 28.738 0.002 0.000 0.915 758 Q HN 0.704 nan 8.270 nan 0.000 0.438 759 I N 2.705 123.274 120.570 -0.001 0.000 2.662 759 I HA -0.092 4.078 4.170 0.000 0.000 0.285 759 I C 0.423 176.532 176.117 -0.013 0.000 1.161 759 I CA 0.287 61.581 61.300 -0.010 0.000 1.415 759 I CB 0.232 38.222 38.000 -0.015 0.000 1.385 759 I HN -0.122 nan 8.210 nan 0.000 0.552 760 K N 7.723 128.113 120.400 -0.016 0.000 2.368 760 K HA 0.368 4.688 4.320 0.000 0.000 0.282 760 K C -0.413 176.172 176.600 -0.025 0.000 1.035 760 K CA -0.246 56.031 56.287 -0.016 0.000 0.973 760 K CB 0.712 33.204 32.500 -0.014 0.000 0.957 760 K HN 0.515 nan 8.250 nan 0.000 0.474 761 R N 1.812 122.299 120.500 -0.021 0.000 2.740 761 R HA 0.218 4.558 4.340 0.000 0.000 0.282 761 R C -0.557 175.734 176.300 -0.016 0.000 0.969 761 R CA -1.066 55.018 56.100 -0.028 0.000 0.918 761 R CB 1.588 31.868 30.300 -0.034 0.000 1.175 761 R HN 0.443 nan 8.270 nan 0.000 0.464 762 Q N 2.131 121.922 119.800 -0.015 0.000 2.259 762 Q HA 0.291 4.631 4.340 0.000 0.000 0.249 762 Q C -0.191 175.817 176.000 0.014 0.000 0.914 762 Q CA -0.266 55.537 55.803 0.001 0.000 0.904 762 Q CB 1.472 30.212 28.738 0.005 0.000 1.213 762 Q HN 0.324 nan 8.270 nan 0.000 0.428 763 R N 1.629 122.144 120.500 0.026 0.000 2.490 763 R HA 0.549 4.889 4.340 0.000 0.000 0.278 763 R C 0.298 176.647 176.300 0.081 0.000 1.069 763 R CA -0.079 56.049 56.100 0.047 0.000 1.080 763 R CB 0.710 31.033 30.300 0.038 0.000 1.030 763 R HN 0.615 nan 8.270 nan 0.000 0.491 764 M N 1.620 121.305 119.600 0.140 0.000 2.550 764 M HA 0.599 5.079 4.480 0.000 0.000 0.292 764 M C -0.913 175.573 176.300 0.309 0.000 1.221 764 M CA -1.055 54.381 55.300 0.225 0.000 0.873 764 M CB 2.075 34.858 32.600 0.305 0.000 1.727 764 M HN 0.609 nan 8.290 nan 0.000 0.459 765 I N -0.702 119.994 120.570 0.211 0.000 2.957 765 I HA 0.776 4.946 4.170 0.000 0.000 0.310 765 I C -1.281 174.703 176.117 -0.223 0.000 1.063 765 I CA -1.154 60.139 61.300 -0.012 0.000 1.033 765 I CB 1.893 39.808 38.000 -0.142 0.000 1.230 765 I HN 0.844 nan 8.210 nan 0.000 0.447 766 Y N 0.659 120.653 120.300 -0.509 0.000 2.376 766 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 766 Y C 0.809 176.597 175.900 -0.188 0.000 1.199 766 Y CA -0.929 56.760 58.100 -0.685 0.000 1.206 766 Y CB 0.408 38.331 38.460 -0.894 0.000 1.229 766 Y HN 0.657 nan 8.280 nan 0.000 0.480 767 H N 0.699 119.823 119.070 0.091 0.000 2.672 767 H HA 0.390 4.946 4.556 0.000 0.000 0.277 767 H C -0.716 174.705 175.328 0.154 0.000 1.074 767 H CA -0.369 55.737 56.048 0.096 0.000 1.173 767 H CB 0.113 29.907 29.762 0.054 0.000 1.558 767 H HN 0.669 nan 8.280 nan 0.000 0.539 768 C N 1.962 121.208 119.300 -0.089 0.000 3.090 768 C HA 0.609 5.070 4.460 0.000 0.000 0.347 768 C C -1.798 173.146 174.990 -0.077 0.000 1.147 768 C CA -0.572 58.429 59.018 -0.029 0.000 1.305 768 C CB 1.720 29.412 27.740 -0.080 0.000 1.692 768 C HN 0.828 nan 8.230 nan 0.000 0.506 769 K N 3.292 123.658 120.400 -0.056 0.000 2.568 769 K HA 0.876 5.196 4.320 0.000 0.000 0.273 769 K C -1.239 175.310 176.600 -0.085 0.000 0.951 769 K CA -0.568 55.513 56.287 -0.343 0.000 0.854 769 K CB 1.524 33.620 32.500 -0.673 0.000 1.424 769 K HN 0.975 nan 8.250 nan 0.000 0.427 770 F N -1.810 117.919 119.950 -0.367 0.000 2.693 770 F HA 0.803 5.330 4.527 0.000 0.000 0.309 770 F C -0.370 175.338 175.800 -0.153 0.000 1.129 770 F CA -0.229 57.644 58.000 -0.212 0.000 0.948 770 F CB 1.639 40.534 39.000 -0.175 0.000 1.315 770 F HN 0.996 nan 8.300 nan 0.000 0.447 771 G N 1.206 110.118 108.800 0.187 0.000 2.617 771 G HA2 0.409 4.370 3.960 0.000 0.000 0.686 771 G HA3 0.409 4.370 3.960 0.000 0.000 0.686 771 G C -1.655 173.352 174.900 0.178 0.000 1.214 771 G CA -0.434 44.838 45.100 0.287 0.000 0.796 771 G HN 1.681 nan 8.290 nan 0.000 0.654 772 E N -0.301 120.039 120.200 0.234 0.000 2.429 772 E HA 0.607 4.957 4.350 0.000 0.000 0.280 772 E C -1.062 175.614 176.600 0.128 0.000 1.068 772 E CA -1.290 55.223 56.400 0.189 0.000 0.837 772 E CB 1.176 30.935 29.700 0.098 0.000 1.357 772 E HN 1.203 nan 8.360 nan 0.000 0.455 773 F N 1.089 120.927 119.950 -0.186 0.000 2.563 773 F HA 0.495 5.022 4.527 0.000 0.000 0.363 773 F C 0.534 176.181 175.800 -0.256 0.000 1.123 773 F CA 2.168 59.846 58.000 -0.537 0.000 1.307 773 F CB 0.832 39.326 39.000 -0.845 0.000 1.115 773 F HN 0.787 nan 8.300 nan 0.000 0.592 774 G N 3.092 111.151 108.800 -1.236 0.000 2.341 774 G HA2 0.331 4.291 3.960 0.000 0.000 0.293 774 G HA3 0.331 4.291 3.960 0.000 0.000 0.293 774 G C -0.850 173.673 174.900 -0.628 0.000 1.298 774 G CA -0.328 44.259 45.100 -0.855 0.000 0.868 774 G HN 1.346 nan 8.290 nan 0.000 0.540 775 V N -2.759 116.900 119.914 -0.425 0.000 3.432 775 V HA 0.546 4.666 4.120 0.000 0.000 0.298 775 V C 1.074 177.005 176.094 -0.272 0.000 1.464 775 V CA 0.359 62.475 62.300 -0.308 0.000 1.046 775 V CB -0.381 31.306 31.823 -0.225 0.000 0.887 775 V HN 0.606 nan 8.190 nan 0.000 0.441 776 M N 0.781 120.208 119.600 -0.289 0.000 2.219 776 M HA 0.441 4.921 4.480 0.000 0.000 0.280 776 M C 0.104 176.157 176.300 -0.412 0.000 1.189 776 M CA -0.439 54.686 55.300 -0.292 0.000 1.010 776 M CB 0.319 32.774 32.600 -0.241 0.000 1.422 776 M HN 0.046 nan 8.290 nan 0.000 0.504 777 E N 0.768 120.649 120.200 -0.532 0.000 2.480 777 E HA 0.228 4.578 4.350 0.000 0.000 0.258 777 E C 0.847 177.002 176.600 -0.742 0.000 0.984 777 E CA 1.287 57.093 56.400 -0.989 0.000 0.930 777 E CB -0.196 28.685 29.700 -1.365 0.000 0.936 777 E HN 0.821 nan 8.360 nan 0.000 0.466 778 G N 2.559 110.978 108.800 -0.634 0.000 2.179 778 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 778 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 778 G C 0.080 174.797 174.900 -0.305 0.000 0.977 778 G CA 0.070 45.081 45.100 -0.147 0.000 0.641 778 G HN 0.471 nan 8.290 nan 0.000 0.533 779 Q N -0.872 118.647 119.800 -0.467 0.000 2.215 779 Q HA 0.774 5.114 4.340 0.000 0.000 0.256 779 Q C -0.718 174.938 176.000 -0.574 0.000 0.972 779 Q CA -0.488 55.090 55.803 -0.374 0.000 0.889 779 Q CB 1.303 29.849 28.738 -0.320 0.000 1.281 779 Q HN 0.267 nan 8.270 nan 0.000 0.456 780 F N -1.120 118.790 119.950 -0.067 0.000 2.603 780 F HA 0.286 4.813 4.527 0.000 0.000 0.317 780 F C 1.008 176.793 175.800 -0.025 0.000 1.066 780 F CA -0.624 57.376 58.000 -0.001 0.000 0.941 780 F CB 2.013 41.090 39.000 0.127 0.000 1.291 780 F HN 0.632 nan 8.300 nan 0.000 0.472 781 T N -3.288 111.432 114.554 0.277 0.000 3.056 781 T HA 0.214 4.564 4.350 0.000 0.000 0.241 781 T C 0.103 175.106 174.700 0.506 0.000 1.006 781 T CA 0.178 62.458 62.100 0.301 0.000 1.115 781 T CB 0.383 69.337 68.868 0.143 0.000 0.939 781 T HN 0.597 nan 8.240 nan 0.000 0.462 782 E N 2.030 122.448 120.200 0.363 0.000 2.565 782 E HA 0.224 4.574 4.350 0.000 0.000 0.343 782 E C -3.116 173.569 176.600 0.141 0.000 0.968 782 E CA -1.627 54.941 56.400 0.279 0.000 0.773 782 E CB 1.823 31.605 29.700 0.137 0.000 1.513 782 E HN 0.081 nan 8.360 nan 0.000 0.384 783 P HA 0.044 nan 4.420 nan 0.000 0.252 783 P C 0.586 177.910 177.300 0.040 0.000 1.727 783 P CA -0.056 62.995 63.100 -0.081 0.000 1.134 783 P CB 0.532 31.912 31.700 -0.533 0.000 1.876 784 S N 1.619 117.234 115.700 -0.142 0.000 2.489 784 S HA 0.170 4.640 4.470 0.000 0.000 0.228 784 S C 1.024 175.563 174.600 -0.101 0.000 0.995 784 S CA 0.248 58.244 58.200 -0.340 0.000 0.934 784 S CB -0.182 62.750 63.200 -0.447 0.000 0.771 784 S HN 0.410 nan 8.310 nan 0.000 0.522 785 G N -0.123 108.654 108.800 -0.038 0.000 2.667 785 G HA2 0.608 4.569 3.960 0.000 0.000 0.298 785 G HA3 0.608 4.569 3.960 0.000 0.000 0.298 785 G C -1.944 172.966 174.900 0.015 0.000 1.377 785 G CA -0.565 44.535 45.100 0.001 0.000 0.964 785 G HN 0.457 nan 8.290 nan 0.000 0.493 786 V N 0.286 120.219 119.914 0.031 0.000 2.971 786 V HA 0.942 5.062 4.120 0.000 0.000 0.309 786 V C -0.616 175.517 176.094 0.064 0.000 1.130 786 V CA 0.125 62.451 62.300 0.045 0.000 0.964 786 V CB 1.788 33.623 31.823 0.019 0.000 1.029 786 V HN 1.839 nan 8.190 nan 0.000 0.427 787 A N 4.472 127.341 122.820 0.082 0.000 2.593 787 A HA 0.962 5.282 4.320 0.000 0.000 0.290 787 A C -1.750 175.894 177.584 0.101 0.000 1.126 787 A CA -0.558 51.532 52.037 0.087 0.000 0.695 787 A CB 2.236 21.287 19.000 0.084 0.000 1.290 787 A HN 1.241 nan 8.150 nan 0.000 0.414 788 V N 1.816 121.789 119.914 0.098 0.000 2.841 788 V HA 0.449 4.569 4.120 0.000 0.000 0.310 788 V C -0.485 175.664 176.094 0.090 0.000 1.090 788 V CA -0.779 61.583 62.300 0.102 0.000 0.930 788 V CB 1.998 33.886 31.823 0.108 0.000 1.014 788 V HN 1.154 nan 8.190 nan 0.000 0.425 789 N N 3.271 122.023 118.700 0.086 0.000 2.538 789 N HA 0.515 5.255 4.740 0.000 0.000 0.292 789 N C 1.059 176.609 175.510 0.067 0.000 1.262 789 N CA -0.111 52.982 53.050 0.073 0.000 0.976 789 N CB 0.883 39.409 38.487 0.066 0.000 1.161 789 N HN 0.616 nan 8.380 nan 0.000 0.598 790 A N -1.001 121.852 122.820 0.055 0.000 2.024 790 A HA -0.183 4.137 4.320 0.000 0.000 0.220 790 A C 1.559 179.174 177.584 0.052 0.000 1.164 790 A CA 1.452 53.520 52.037 0.051 0.000 0.643 790 A CB -0.741 18.284 19.000 0.041 0.000 0.806 790 A HN 0.669 nan 8.150 nan 0.000 0.451 791 Q N -1.135 118.696 119.800 0.053 0.000 2.403 791 Q HA 0.162 4.503 4.340 0.000 0.000 0.203 791 Q C 0.254 176.292 176.000 0.064 0.000 0.932 791 Q CA 0.530 56.365 55.803 0.053 0.000 0.945 791 Q CB -0.336 28.432 28.738 0.050 0.000 1.045 791 Q HN 0.794 nan 8.270 nan 0.000 0.511 792 N N -0.141 118.604 118.700 0.074 0.000 2.850 792 N HA -0.145 4.595 4.740 0.000 0.000 0.249 792 N C -1.223 174.344 175.510 0.096 0.000 1.060 792 N CA 0.229 53.332 53.050 0.088 0.000 0.825 792 N CB -0.410 38.130 38.487 0.087 0.000 1.132 792 N HN 0.243 nan 8.380 nan 0.000 0.564 793 D N 0.757 121.212 120.400 0.090 0.000 2.382 793 D HA 0.228 4.868 4.640 0.000 0.000 0.240 793 D C 0.527 176.904 176.300 0.128 0.000 1.146 793 D CA 0.404 54.463 54.000 0.098 0.000 0.897 793 D CB 0.764 41.614 40.800 0.084 0.000 1.197 793 D HN 0.192 nan 8.370 nan 0.000 0.432 794 I N 2.510 123.187 120.570 0.178 0.000 2.312 794 I HA 0.262 4.432 4.170 0.000 0.000 0.290 794 I C 0.155 176.440 176.117 0.280 0.000 1.008 794 I CA -0.502 60.938 61.300 0.234 0.000 1.226 794 I CB 0.895 39.073 38.000 0.296 0.000 1.371 794 I HN 0.036 nan 8.210 nan 0.000 0.468 795 I N 7.064 127.746 120.570 0.187 0.000 2.336 795 I HA 0.439 4.609 4.170 0.000 0.000 0.292 795 I C -0.544 175.666 176.117 0.156 0.000 0.991 795 I CA -0.774 60.606 61.300 0.134 0.000 1.227 795 I CB 1.661 39.711 38.000 0.084 0.000 1.366 795 I HN 0.201 nan 8.210 nan 0.000 0.466 796 V N 5.046 125.074 119.914 0.189 0.000 2.588 796 V HA 0.549 4.669 4.120 0.000 0.000 0.304 796 V C 0.166 176.327 176.094 0.111 0.000 1.042 796 V CA -0.784 61.632 62.300 0.193 0.000 0.877 796 V CB 1.824 33.880 31.823 0.388 0.000 0.996 796 V HN 0.827 nan 8.190 nan 0.000 0.425 797 A N 2.350 125.200 122.820 0.049 0.000 2.302 797 A HA 0.547 4.867 4.320 0.000 0.000 0.295 797 A C -0.160 177.458 177.584 0.057 0.000 1.235 797 A CA -0.083 51.957 52.037 0.005 0.000 0.876 797 A CB 0.093 19.084 19.000 -0.014 0.000 1.133 797 A HN 0.821 nan 8.150 nan 0.000 0.533 798 D N 3.042 123.486 120.400 0.073 0.000 2.505 798 D HA 0.266 4.906 4.640 0.000 0.000 0.242 798 D C 1.299 177.595 176.300 -0.006 0.000 1.136 798 D CA 0.060 54.147 54.000 0.145 0.000 0.954 798 D CB 0.260 41.185 40.800 0.208 0.000 1.002 798 D HN 0.444 nan 8.370 nan 0.000 0.512 799 T N 1.687 116.227 114.554 -0.024 0.000 2.565 799 T HA -0.222 4.128 4.350 0.000 0.000 0.265 799 T C 1.351 175.893 174.700 -0.264 0.000 1.082 799 T CA 1.299 63.356 62.100 -0.072 0.000 1.173 799 T CB -0.132 68.728 68.868 -0.015 0.000 0.864 799 T HN 0.391 nan 8.240 nan 0.000 0.425 800 N N 1.326 119.929 118.700 -0.162 0.000 2.571 800 N HA 0.024 4.764 4.740 0.000 0.000 0.189 800 N C 1.018 176.298 175.510 -0.383 0.000 1.154 800 N CA 0.311 53.208 53.050 -0.254 0.000 0.907 800 N CB -0.205 38.304 38.487 0.037 0.000 0.977 800 N HN 0.360 nan 8.380 nan 0.000 0.449 801 N N 0.242 118.743 118.700 -0.331 0.000 2.205 801 N HA -0.005 4.735 4.740 0.000 0.000 0.201 801 N C -0.637 174.797 175.510 -0.127 0.000 1.128 801 N CA 0.002 52.950 53.050 -0.170 0.000 0.867 801 N CB 0.150 38.568 38.487 -0.114 0.000 0.996 801 N HN 0.222 nan 8.380 nan 0.000 0.503 802 H N 0.134 119.157 119.070 -0.077 0.000 2.677 802 H HA -0.191 4.365 4.556 0.000 0.000 0.321 802 H C -0.273 174.993 175.328 -0.104 0.000 1.171 802 H CA 0.885 56.867 56.048 -0.110 0.000 1.139 802 H CB -1.590 28.074 29.762 -0.163 0.000 1.515 802 H HN 0.488 nan 8.280 nan 0.000 0.423 803 R N -0.928 119.524 120.500 -0.080 0.000 2.734 803 R HA 0.769 5.109 4.340 0.000 0.000 0.271 803 R C -1.086 175.039 176.300 -0.291 0.000 1.021 803 R CA -1.041 54.955 56.100 -0.173 0.000 0.893 803 R CB 1.486 31.702 30.300 -0.140 0.000 1.244 803 R HN -0.024 nan 8.270 nan 0.000 0.464 804 I N 1.462 121.665 120.570 -0.612 0.000 2.433 804 I HA 0.367 4.537 4.170 0.000 0.000 0.292 804 I C -0.480 175.257 176.117 -0.635 0.000 1.001 804 I CA -0.639 60.223 61.300 -0.731 0.000 1.119 804 I CB 1.649 38.768 38.000 -1.468 0.000 1.289 804 I HN 0.639 nan 8.210 nan 0.000 0.438 805 Q N 4.933 124.551 119.800 -0.303 0.000 2.342 805 Q HA 0.672 5.012 4.340 0.000 0.000 0.267 805 Q C -1.306 174.443 176.000 -0.419 0.000 1.038 805 Q CA -0.877 54.731 55.803 -0.324 0.000 0.832 805 Q CB 3.207 31.909 28.738 -0.060 0.000 1.323 805 Q HN 0.378 nan 8.270 nan 0.000 0.448 806 I N 2.035 122.070 120.570 -0.892 0.000 2.474 806 I HA 0.475 4.645 4.170 0.000 0.000 0.294 806 I C -0.876 174.695 176.117 -0.910 0.000 1.005 806 I CA -0.191 60.683 61.300 -0.710 0.000 1.113 806 I CB 1.089 38.565 38.000 -0.873 0.000 1.289 806 I HN 0.450 nan 8.210 nan 0.000 0.436 807 F N 2.179 122.020 119.950 -0.181 0.000 2.620 807 F HA 0.523 5.050 4.527 0.000 0.000 0.320 807 F C 0.014 175.741 175.800 -0.122 0.000 1.069 807 F CA -1.138 56.753 58.000 -0.181 0.000 0.953 807 F CB 1.128 39.981 39.000 -0.245 0.000 1.322 807 F HN 0.496 nan 8.300 nan 0.000 0.479 808 D N -0.333 120.107 120.400 0.067 0.000 2.414 808 D HA 0.136 4.776 4.640 0.000 0.000 0.251 808 D C 0.631 176.960 176.300 0.049 0.000 1.252 808 D CA -0.689 53.340 54.000 0.048 0.000 0.999 808 D CB 0.428 41.245 40.800 0.028 0.000 1.093 808 D HN 0.677 nan 8.370 nan 0.000 0.515 809 K N -0.950 119.486 120.400 0.059 0.000 2.519 809 K HA -0.116 4.204 4.320 0.000 0.000 0.196 809 K C 0.535 177.170 176.600 0.059 0.000 1.041 809 K CA 1.077 57.410 56.287 0.076 0.000 0.954 809 K CB -0.230 32.324 32.500 0.089 0.000 0.774 809 K HN 0.452 nan 8.250 nan 0.000 0.480 810 E N 0.269 120.476 120.200 0.012 0.000 2.501 810 E HA 0.087 4.437 4.350 0.000 0.000 0.201 810 E C 0.347 176.864 176.600 -0.138 0.000 1.016 810 E CA 0.151 56.548 56.400 -0.004 0.000 0.920 810 E CB 0.753 30.466 29.700 0.021 0.000 1.023 810 E HN 0.587 nan 8.360 nan 0.000 0.474 811 G N 2.401 110.994 108.800 -0.346 0.000 2.141 811 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 811 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 811 G C 0.135 174.712 174.900 -0.539 0.000 0.982 811 G CA -0.188 44.265 45.100 -1.078 0.000 0.662 811 G HN 0.142 nan 8.290 nan 0.000 0.527 812 R N -0.453 119.971 120.500 -0.128 0.000 2.265 812 R HA 0.489 4.829 4.340 0.000 0.000 0.314 812 R C 0.286 176.674 176.300 0.147 0.000 1.053 812 R CA -0.810 55.316 56.100 0.044 0.000 0.931 812 R CB 0.601 30.917 30.300 0.026 0.000 1.024 812 R HN 0.196 nan 8.270 nan 0.000 0.457 813 F N 3.052 123.029 119.950 0.046 0.000 2.608 813 F HA -0.060 4.467 4.527 0.000 0.000 0.380 813 F C 0.649 176.341 175.800 -0.180 0.000 1.083 813 F CA 0.883 58.743 58.000 -0.234 0.000 1.266 813 F CB 0.605 39.484 39.000 -0.201 0.000 1.076 813 F HN 0.482 nan 8.300 nan 0.000 0.574 814 K N 5.100 124.887 120.400 -1.021 0.000 2.266 814 K HA 0.244 4.564 4.320 0.000 0.000 0.209 814 K C -0.889 175.291 176.600 -0.701 0.000 1.065 814 K CA 0.588 56.542 56.287 -0.554 0.000 0.946 814 K CB 0.359 32.743 32.500 -0.193 0.000 1.069 814 K HN 0.586 nan 8.250 nan 0.000 0.472 815 F N -0.159 119.001 119.950 -1.316 0.000 2.926 815 F HA 0.310 4.837 4.527 0.000 0.000 0.321 815 F C -2.269 173.188 175.800 -0.572 0.000 1.168 815 F CA -1.361 56.141 58.000 -0.830 0.000 0.890 815 F CB 0.817 39.655 39.000 -0.269 0.000 1.357 815 F HN -0.072 nan 8.300 nan 0.000 0.468 816 Q N 1.252 121.029 119.800 -0.038 0.000 2.495 816 Q HA 0.813 5.153 4.340 0.000 0.000 0.287 816 Q C -1.911 174.207 176.000 0.197 0.000 1.078 816 Q CA -0.928 54.821 55.803 -0.090 0.000 0.793 816 Q CB 3.398 32.179 28.738 0.073 0.000 1.459 816 Q HN 1.070 nan 8.270 nan 0.000 0.422 817 F N -1.911 118.028 119.950 -0.018 0.000 2.608 817 F HA 0.886 5.413 4.527 0.000 0.000 0.309 817 F C -0.402 175.341 175.800 -0.094 0.000 1.103 817 F CA -0.078 57.925 58.000 0.005 0.000 0.954 817 F CB 1.841 40.853 39.000 0.021 0.000 1.267 817 F HN 0.986 nan 8.300 nan 0.000 0.444 818 G N 2.255 111.175 108.800 0.200 0.000 2.592 818 G HA2 0.428 4.388 3.960 0.000 0.000 0.685 818 G HA3 0.428 4.388 3.960 0.000 0.000 0.685 818 G C -1.811 173.121 174.900 0.053 0.000 1.278 818 G CA -0.487 44.668 45.100 0.093 0.000 0.822 818 G HN 1.630 nan 8.290 nan 0.000 0.652 819 E N -0.448 119.783 120.200 0.053 0.000 2.380 819 E HA 0.495 4.846 4.350 0.000 0.000 0.281 819 E C -0.177 176.408 176.600 -0.025 0.000 0.999 819 E CA -0.932 55.480 56.400 0.021 0.000 0.800 819 E CB 1.094 30.801 29.700 0.011 0.000 1.228 819 E HN 1.320 nan 8.360 nan 0.000 0.436 820 C N 2.486 121.733 119.300 -0.089 0.000 2.517 820 C HA 0.590 5.050 4.460 0.000 0.000 0.403 820 C C 0.792 175.636 174.990 -0.243 0.000 1.467 820 C CA 1.883 60.692 59.018 -0.348 0.000 1.542 820 C CB -1.741 25.695 27.740 -0.507 0.000 2.482 820 C HN 0.857 nan 8.230 nan 0.000 0.610 821 G N 5.036 113.689 108.800 -0.246 0.000 2.328 821 G HA2 0.236 4.196 3.960 0.000 0.000 0.299 821 G HA3 0.236 4.196 3.960 0.000 0.000 0.299 821 G C -0.619 174.202 174.900 -0.133 0.000 1.435 821 G CA -0.583 44.419 45.100 -0.163 0.000 0.865 821 G HN 0.628 nan 8.290 nan 0.000 0.601 822 K N -0.248 120.086 120.400 -0.110 0.000 2.387 822 K HA 0.231 4.551 4.320 0.000 0.000 0.203 822 K C 0.675 177.214 176.600 -0.102 0.000 1.030 822 K CA -0.431 55.800 56.287 -0.094 0.000 1.099 822 K CB 0.705 33.158 32.500 -0.080 0.000 0.863 822 K HN 0.183 nan 8.250 nan 0.000 0.529 823 R N 1.379 121.807 120.500 -0.120 0.000 2.553 823 R HA 0.177 4.517 4.340 0.000 0.000 0.263 823 R C -0.278 175.864 176.300 -0.264 0.000 1.066 823 R CA -0.636 55.370 56.100 -0.155 0.000 1.135 823 R CB 0.322 30.546 30.300 -0.128 0.000 1.148 823 R HN 0.013 nan 8.270 nan 0.000 0.558 824 D N 0.355 120.512 120.400 -0.405 0.000 2.506 824 D HA -0.005 4.635 4.640 0.000 0.000 0.234 824 D C 0.353 176.287 176.300 -0.609 0.000 1.143 824 D CA 0.808 54.271 54.000 -0.896 0.000 0.871 824 D CB 0.350 40.576 40.800 -0.957 0.000 1.190 824 D HN 0.465 nan 8.370 nan 0.000 0.459 825 S N -0.313 115.006 115.700 -0.636 0.000 3.018 825 S HA -0.200 4.270 4.470 0.000 0.000 0.274 825 S C -0.030 174.618 174.600 0.080 0.000 1.300 825 S CA 0.793 58.961 58.200 -0.055 0.000 1.179 825 S CB -1.044 62.136 63.200 -0.033 0.000 1.427 825 S HN 0.633 nan 8.310 nan 0.000 0.668 826 Q N -0.391 119.405 119.800 -0.008 0.000 2.387 826 Q HA 0.815 5.155 4.340 0.000 0.000 0.273 826 Q C -0.641 175.385 176.000 0.043 0.000 1.089 826 Q CA -0.710 55.100 55.803 0.012 0.000 0.824 826 Q CB 1.967 30.666 28.738 -0.064 0.000 1.367 826 Q HN 0.337 nan 8.270 nan 0.000 0.443 827 L N 1.198 122.441 121.223 0.034 0.000 2.333 827 L HA 0.577 4.918 4.340 0.000 0.000 0.263 827 L C -1.180 175.667 176.870 -0.038 0.000 1.014 827 L CA -1.126 53.740 54.840 0.043 0.000 0.820 827 L CB 1.863 43.974 42.059 0.086 0.000 1.352 827 L HN 0.326 nan 8.230 nan 0.000 0.421 828 L N 2.988 124.199 121.223 -0.020 0.000 2.485 828 L HA 0.343 4.683 4.340 0.000 0.000 0.260 828 L C -1.386 175.529 176.870 0.075 0.000 0.998 828 L CA -0.205 54.560 54.840 -0.125 0.000 0.883 828 L CB 0.562 42.537 42.059 -0.140 0.000 1.196 828 L HN 0.626 nan 8.230 nan 0.000 0.443 829 Y N 2.307 122.830 120.300 0.372 0.000 3.233 829 Y HA -0.163 4.387 4.550 0.000 0.000 0.201 829 Y C -2.004 173.923 175.900 0.045 0.000 1.486 829 Y CA -0.349 57.833 58.100 0.137 0.000 1.326 829 Y CB -1.913 36.606 38.460 0.099 0.000 1.460 829 Y HN 0.426 nan 8.280 nan 0.000 0.512 830 P HA 0.081 nan 4.420 nan 0.000 0.271 830 P C 0.298 177.621 177.300 0.038 0.000 1.220 830 P CA 0.496 63.636 63.100 0.068 0.000 0.768 830 P CB 0.752 32.468 31.700 0.026 0.000 0.848 831 N N 2.682 121.398 118.700 0.026 0.000 2.460 831 N HA 0.069 4.809 4.740 0.000 0.000 0.193 831 N C 0.329 175.824 175.510 -0.025 0.000 1.080 831 N CA -0.425 52.614 53.050 -0.017 0.000 0.869 831 N CB 0.344 38.817 38.487 -0.023 0.000 1.201 831 N HN 0.089 nan 8.380 nan 0.000 0.457 832 R N 1.031 121.532 120.500 0.001 0.000 2.854 832 R HA 0.581 4.922 4.340 0.000 0.000 0.271 832 R C -1.014 175.302 176.300 0.027 0.000 0.994 832 R CA -0.821 55.286 56.100 0.011 0.000 0.945 832 R CB 2.066 32.375 30.300 0.015 0.000 1.194 832 R HN 0.090 nan 8.270 nan 0.000 0.476 833 V N -2.640 117.297 119.914 0.038 0.000 3.049 833 V HA 1.009 5.129 4.120 0.000 0.000 0.309 833 V C -0.792 175.342 176.094 0.066 0.000 1.148 833 V CA -1.061 61.273 62.300 0.056 0.000 0.990 833 V CB 2.002 33.859 31.823 0.057 0.000 1.039 833 V HN 0.955 nan 8.190 nan 0.000 0.430 834 A N 1.926 124.793 122.820 0.078 0.000 2.594 834 A HA 0.972 5.292 4.320 0.000 0.000 0.291 834 A C -1.318 176.319 177.584 0.088 0.000 1.105 834 A CA -0.710 51.375 52.037 0.081 0.000 0.694 834 A CB 2.157 21.204 19.000 0.079 0.000 1.291 834 A HN 1.575 nan 8.150 nan 0.000 0.410 835 V N 0.533 120.497 119.914 0.085 0.000 2.656 835 V HA 0.431 4.551 4.120 0.000 0.000 0.307 835 V C -0.438 175.700 176.094 0.073 0.000 1.051 835 V CA -0.621 61.727 62.300 0.081 0.000 0.893 835 V CB 1.872 33.742 31.823 0.079 0.000 0.999 835 V HN 0.680 nan 8.190 nan 0.000 0.426 836 V N 5.404 125.356 119.914 0.063 0.000 2.299 836 V HA 0.209 4.329 4.120 0.000 0.000 0.255 836 V C 1.646 177.769 176.094 0.047 0.000 1.100 836 V CA 0.028 62.363 62.300 0.058 0.000 0.938 836 V CB 0.078 31.932 31.823 0.050 0.000 1.139 836 V HN 0.862 nan 8.190 nan 0.000 0.490 837 R N 4.065 124.597 120.500 0.053 0.000 2.140 837 R HA -0.239 4.101 4.340 0.000 0.000 0.250 837 R C 2.247 178.568 176.300 0.035 0.000 1.150 837 R CA 2.409 58.537 56.100 0.047 0.000 0.966 837 R CB -0.035 30.297 30.300 0.054 0.000 0.869 837 R HN 0.920 nan 8.270 nan 0.000 0.445 838 N N -0.497 118.224 118.700 0.035 0.000 2.331 838 N HA -0.121 4.619 4.740 0.000 0.000 0.180 838 N C 1.368 176.887 175.510 0.015 0.000 1.019 838 N CA 1.827 54.893 53.050 0.027 0.000 0.881 838 N CB -0.103 38.401 38.487 0.029 0.000 0.972 838 N HN 0.314 nan 8.380 nan 0.000 0.435 839 S N -2.200 113.507 115.700 0.011 0.000 2.514 839 S HA 0.397 4.867 4.470 0.000 0.000 0.223 839 S C 1.490 176.072 174.600 -0.029 0.000 1.046 839 S CA 0.583 58.778 58.200 -0.007 0.000 0.914 839 S CB 0.097 63.293 63.200 -0.006 0.000 0.807 839 S HN 0.556 nan 8.310 nan 0.000 0.497 840 G N 1.125 109.918 108.800 -0.012 0.000 2.175 840 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 840 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 840 G C -0.482 174.411 174.900 -0.012 0.000 0.982 840 G CA 0.001 45.088 45.100 -0.021 0.000 0.641 840 G HN 0.539 nan 8.290 nan 0.000 0.527 841 D N 0.343 120.740 120.400 -0.006 0.000 2.443 841 D HA 0.411 5.051 4.640 0.000 0.000 0.239 841 D C 0.952 177.284 176.300 0.052 0.000 1.136 841 D CA 0.421 54.425 54.000 0.007 0.000 0.879 841 D CB 0.624 41.424 40.800 -0.000 0.000 1.195 841 D HN 0.366 nan 8.370 nan 0.000 0.443 842 I N 3.405 124.026 120.570 0.086 0.000 2.321 842 I HA 0.202 4.372 4.170 0.000 0.000 0.291 842 I C -0.197 176.010 176.117 0.150 0.000 0.998 842 I CA -0.782 60.605 61.300 0.146 0.000 1.227 842 I CB 1.132 39.282 38.000 0.251 0.000 1.368 842 I HN 0.057 nan 8.210 nan 0.000 0.466 843 I N 7.392 128.033 120.570 0.119 0.000 2.336 843 I HA 0.390 4.560 4.170 0.000 0.000 0.292 843 I C 0.009 176.182 176.117 0.094 0.000 0.991 843 I CA -0.593 60.757 61.300 0.084 0.000 1.227 843 I CB 1.443 39.478 38.000 0.058 0.000 1.366 843 I HN 0.154 nan 8.210 nan 0.000 0.466 844 V N 5.024 124.989 119.914 0.086 0.000 2.604 844 V HA 0.545 4.665 4.120 0.000 0.000 0.305 844 V C 0.165 176.270 176.094 0.019 0.000 1.043 844 V CA -0.646 61.702 62.300 0.080 0.000 0.888 844 V CB 2.250 34.162 31.823 0.149 0.000 0.995 844 V HN 0.881 nan 8.190 nan 0.000 0.429 845 T N 0.655 115.220 114.554 0.019 0.000 2.823 845 T HA 0.686 5.036 4.350 0.000 0.000 0.279 845 T C -0.634 174.083 174.700 0.027 0.000 0.998 845 T CA -0.769 61.334 62.100 0.004 0.000 0.994 845 T CB 1.710 70.585 68.868 0.012 0.000 0.960 845 T HN 0.653 nan 8.240 nan 0.000 0.448 846 E N 1.847 122.063 120.200 0.028 0.000 2.133 846 E HA 0.283 4.633 4.350 0.000 0.000 0.274 846 E C 0.154 176.795 176.600 0.068 0.000 0.930 846 E CA -0.894 55.542 56.400 0.059 0.000 0.770 846 E CB 1.509 31.237 29.700 0.046 0.000 1.104 846 E HN 0.512 nan 8.360 nan 0.000 0.403 847 R N 2.317 122.875 120.500 0.096 0.000 2.598 847 R HA -0.147 4.193 4.340 0.000 0.000 0.266 847 R C 1.308 177.652 176.300 0.073 0.000 0.977 847 R CA 0.823 56.970 56.100 0.078 0.000 1.097 847 R CB 0.429 30.765 30.300 0.060 0.000 0.911 847 R HN 0.731 nan 8.270 nan 0.000 0.419 848 S N 4.020 119.767 115.700 0.079 0.000 2.472 848 S HA -0.213 4.257 4.470 0.000 0.000 0.292 848 S C -0.985 173.677 174.600 0.103 0.000 1.175 848 S CA 2.284 60.525 58.200 0.068 0.000 1.249 848 S CB -1.044 62.221 63.200 0.108 0.000 1.208 848 S HN 0.776 nan 8.310 nan 0.000 0.442 849 P HA -0.052 nan 4.420 nan 0.000 0.218 849 P C 0.459 177.701 177.300 -0.096 0.000 1.154 849 P CA 1.749 64.870 63.100 0.035 0.000 0.872 849 P CB -0.184 31.558 31.700 0.070 0.000 0.790 850 T N -0.342 114.158 114.554 -0.090 0.000 3.327 850 T HA 0.076 4.426 4.350 0.000 0.000 0.244 850 T C -0.012 174.542 174.700 -0.242 0.000 1.074 850 T CA -0.447 61.521 62.100 -0.219 0.000 1.156 850 T CB -0.945 67.896 68.868 -0.045 0.000 1.087 850 T HN 0.326 nan 8.240 nan 0.000 0.575 851 H N 1.486 120.545 119.070 -0.017 0.000 3.643 851 H HA 0.190 4.746 4.556 0.000 0.000 0.219 851 H C -0.048 175.268 175.328 -0.019 0.000 1.120 851 H CA 0.136 56.163 56.048 -0.035 0.000 1.448 851 H CB -0.053 29.658 29.762 -0.085 0.000 1.639 851 H HN 0.483 nan 8.280 nan 0.000 0.574 852 Q N 2.559 122.354 119.800 -0.007 0.000 2.462 852 Q HA 0.476 4.816 4.340 0.000 0.000 0.285 852 Q C -1.671 174.261 176.000 -0.113 0.000 1.035 852 Q CA -1.249 54.523 55.803 -0.053 0.000 0.799 852 Q CB 2.549 31.241 28.738 -0.076 0.000 1.452 852 Q HN 0.566 nan 8.270 nan 0.000 0.404 853 I N 0.514 120.921 120.570 -0.271 0.000 2.474 853 I HA 0.436 4.606 4.170 0.000 0.000 0.294 853 I C -1.519 174.304 176.117 -0.490 0.000 1.005 853 I CA 0.061 61.117 61.300 -0.407 0.000 1.113 853 I CB 1.894 39.511 38.000 -0.638 0.000 1.289 853 I HN 0.584 nan 8.210 nan 0.000 0.436 854 Q N 6.244 125.894 119.800 -0.251 0.000 2.394 854 Q HA 0.584 4.924 4.340 0.000 0.000 0.273 854 Q C -1.604 174.369 176.000 -0.045 0.000 1.089 854 Q CA -0.857 54.889 55.803 -0.096 0.000 0.812 854 Q CB 2.899 31.779 28.738 0.237 0.000 1.353 854 Q HN 0.604 nan 8.270 nan 0.000 0.438 855 I N 1.754 122.236 120.570 -0.146 0.000 2.418 855 I HA 0.372 4.542 4.170 0.000 0.000 0.287 855 I C -1.082 174.887 176.117 -0.247 0.000 1.008 855 I CA -0.341 60.887 61.300 -0.119 0.000 1.104 855 I CB 0.971 38.872 38.000 -0.166 0.000 1.264 855 I HN 0.467 nan 8.210 nan 0.000 0.438 856 Y N 4.127 124.304 120.300 -0.205 0.000 2.562 856 Y HA 0.495 5.045 4.550 0.000 0.000 0.343 856 Y C 0.452 176.222 175.900 -0.217 0.000 1.025 856 Y CA -0.972 56.947 58.100 -0.301 0.000 1.082 856 Y CB 1.639 39.708 38.460 -0.652 0.000 1.264 856 Y HN 0.659 nan 8.280 nan 0.000 0.478 857 N N 0.057 118.722 118.700 -0.059 0.000 2.405 857 N HA 0.029 4.769 4.740 0.000 0.000 0.269 857 N C 0.553 176.016 175.510 -0.077 0.000 1.249 857 N CA -0.502 52.509 53.050 -0.065 0.000 0.974 857 N CB 0.167 38.622 38.487 -0.055 0.000 1.204 857 N HN 0.778 nan 8.380 nan 0.000 0.565 858 Q N -1.632 118.042 119.800 -0.210 0.000 2.443 858 Q HA -0.158 4.183 4.340 0.000 0.000 0.213 858 Q C 0.010 175.807 176.000 -0.339 0.000 0.982 858 Q CA 1.425 57.061 55.803 -0.278 0.000 0.894 858 Q CB -0.489 27.969 28.738 -0.467 0.000 0.947 858 Q HN 0.688 nan 8.270 nan 0.000 0.480 859 Y N -0.173 120.098 120.300 -0.049 0.000 2.458 859 Y HA 0.371 4.921 4.550 0.000 0.000 0.256 859 Y C 1.470 177.253 175.900 -0.194 0.000 1.159 859 Y CA -0.080 57.875 58.100 -0.242 0.000 1.261 859 Y CB 0.903 39.247 38.460 -0.193 0.000 1.119 859 Y HN 0.279 nan 8.280 nan 0.000 0.524 860 G N 0.448 109.327 108.800 0.132 0.000 2.132 860 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 860 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 860 G C -0.070 174.896 174.900 0.110 0.000 0.989 860 G CA -0.389 44.774 45.100 0.104 0.000 0.676 860 G HN 0.367 nan 8.290 nan 0.000 0.522 861 Q N -0.584 119.277 119.800 0.102 0.000 2.274 861 Q HA 0.558 4.898 4.340 0.000 0.000 0.256 861 Q C 0.105 176.049 176.000 -0.095 0.000 0.927 861 Q CA -1.015 54.837 55.803 0.081 0.000 0.939 861 Q CB 1.336 30.103 28.738 0.048 0.000 1.201 861 Q HN 0.350 nan 8.270 nan 0.000 0.426 862 F N 3.242 122.948 119.950 -0.407 0.000 2.608 862 F HA -0.041 4.486 4.527 0.000 0.000 0.380 862 F C 0.152 175.667 175.800 -0.475 0.000 1.083 862 F CA 0.375 57.827 58.000 -0.913 0.000 1.266 862 F CB 0.522 39.144 39.000 -0.630 0.000 1.076 862 F HN 0.353 nan 8.300 nan 0.000 0.574 863 V N 5.466 124.606 119.914 -1.289 0.000 2.721 863 V HA 0.254 4.374 4.120 0.000 0.000 0.236 863 V C 0.217 175.563 176.094 -1.246 0.000 1.116 863 V CA 1.016 62.784 62.300 -0.888 0.000 1.148 863 V CB -0.125 31.398 31.823 -0.501 0.000 0.886 863 V HN 0.873 nan 8.190 nan 0.000 0.490 864 R N 1.033 120.668 120.500 -1.442 0.000 2.752 864 R HA 0.533 4.874 4.340 0.000 0.000 0.277 864 R C -1.870 174.171 176.300 -0.431 0.000 1.024 864 R CA -0.946 54.637 56.100 -0.861 0.000 0.866 864 R CB 1.519 31.669 30.300 -0.249 0.000 1.278 864 R HN 0.255 nan 8.270 nan 0.000 0.473 865 K N 0.273 120.669 120.400 -0.005 0.000 2.512 865 K HA 0.738 5.058 4.320 0.000 0.000 0.263 865 K C -1.319 175.275 176.600 -0.010 0.000 0.966 865 K CA -0.810 55.419 56.287 -0.096 0.000 0.851 865 K CB 2.257 34.827 32.500 0.116 0.000 1.395 865 K HN 0.544 nan 8.250 nan 0.000 0.440 866 F N -2.848 117.071 119.950 -0.052 0.000 3.194 866 F HA 0.607 5.134 4.527 0.000 0.000 0.327 866 F C 0.530 176.256 175.800 -0.124 0.000 1.141 866 F CA -0.372 57.585 58.000 -0.073 0.000 0.862 866 F CB 0.356 39.300 39.000 -0.093 0.000 1.447 866 F HN 0.730 nan 8.300 nan 0.000 0.479 867 G N -0.309 108.695 108.800 0.341 0.000 2.234 867 G HA2 -0.123 3.837 3.960 0.000 0.000 0.260 867 G HA3 -0.123 3.837 3.960 0.000 0.000 0.260 867 G C 1.122 176.145 174.900 0.205 0.000 0.987 867 G CA 1.020 46.277 45.100 0.261 0.000 0.625 867 G HN 1.943 nan 8.290 nan 0.000 0.532 868 A N 0.289 123.198 122.820 0.148 0.000 1.927 868 A HA -0.040 4.280 4.320 0.000 0.000 0.220 868 A C 2.605 180.331 177.584 0.236 0.000 1.185 868 A CA 3.343 55.474 52.037 0.157 0.000 0.639 868 A CB -1.131 17.908 19.000 0.066 0.000 0.820 868 A HN 1.710 nan 8.150 nan 0.000 0.451 869 T N -3.040 111.614 114.554 0.167 0.000 3.113 869 T HA 0.288 4.638 4.350 0.000 0.000 0.256 869 T C 1.446 176.206 174.700 0.100 0.000 1.131 869 T CA 1.008 63.186 62.100 0.129 0.000 1.074 869 T CB -0.251 68.673 68.868 0.094 0.000 0.944 869 T HN 0.425 nan 8.240 nan 0.000 0.516 870 I N -0.266 120.386 120.570 0.137 0.000 3.300 870 I HA 0.318 4.488 4.170 0.000 0.000 0.279 870 I C 0.806 176.963 176.117 0.067 0.000 1.172 870 I CA -0.167 61.197 61.300 0.105 0.000 1.431 870 I CB 0.122 38.230 38.000 0.180 0.000 1.240 870 I HN 0.116 nan 8.210 nan 0.000 0.453 871 L N 1.333 122.634 121.223 0.130 0.000 2.453 871 L HA 0.129 4.469 4.340 0.000 0.000 0.261 871 L C 1.025 177.777 176.870 -0.197 0.000 1.179 871 L CA 0.173 55.053 54.840 0.066 0.000 0.813 871 L CB 0.555 42.714 42.059 0.168 0.000 1.110 871 L HN 0.231 nan 8.230 nan 0.000 0.466 872 Q N -0.282 119.380 119.800 -0.230 0.000 2.563 872 Q HA 0.187 4.527 4.340 0.000 0.000 0.236 872 Q C -0.024 175.630 176.000 -0.576 0.000 0.792 872 Q CA 0.568 56.056 55.803 -0.525 0.000 0.960 872 Q CB 1.048 29.616 28.738 -0.284 0.000 1.304 872 Q HN 0.579 nan 8.270 nan 0.000 0.566 873 H N 0.860 119.916 119.070 -0.023 0.000 2.597 873 H HA 0.266 4.822 4.556 0.000 0.000 0.225 873 H C -2.395 172.928 175.328 -0.009 0.000 1.422 873 H CA -1.493 54.558 56.048 0.005 0.000 1.335 873 H CB 1.382 31.135 29.762 -0.015 0.000 1.783 873 H HN 0.102 nan 8.280 nan 0.000 0.513 874 P HA 0.056 nan 4.420 nan 0.000 0.263 874 P C 0.765 178.079 177.300 0.022 0.000 1.195 874 P CA -0.050 63.079 63.100 0.048 0.000 0.762 874 P CB 1.346 33.080 31.700 0.055 0.000 0.799 875 R N 1.708 122.197 120.500 -0.020 0.000 2.531 875 R HA 0.346 4.686 4.340 0.000 0.000 0.316 875 R C 0.768 177.041 176.300 -0.045 0.000 0.955 875 R CA 0.022 56.085 56.100 -0.062 0.000 1.120 875 R CB 1.287 31.486 30.300 -0.168 0.000 1.361 875 R HN 0.670 nan 8.270 nan 0.000 0.534 876 G N -0.073 108.717 108.800 -0.017 0.000 2.702 876 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 876 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 876 G C -1.937 172.979 174.900 0.026 0.000 1.463 876 G CA -0.296 44.808 45.100 0.007 0.000 0.890 876 G HN -0.046 nan 8.290 nan 0.000 0.534 877 V N -0.019 119.921 119.914 0.043 0.000 3.048 877 V HA 0.932 5.052 4.120 0.000 0.000 0.303 877 V C -0.782 175.355 176.094 0.071 0.000 1.214 877 V CA 0.178 62.513 62.300 0.058 0.000 0.984 877 V CB 2.224 34.080 31.823 0.055 0.000 1.054 877 V HN 1.333 nan 8.190 nan 0.000 0.430 878 T N 3.444 118.048 114.554 0.084 0.000 2.769 878 T HA 0.705 5.055 4.350 0.000 0.000 0.306 878 T C -1.976 172.785 174.700 0.103 0.000 1.400 878 T CA -0.223 61.934 62.100 0.095 0.000 1.007 878 T CB 1.765 70.698 68.868 0.108 0.000 1.392 878 T HN 0.755 nan 8.240 nan 0.000 0.500 879 V N 3.722 123.700 119.914 0.107 0.000 2.588 879 V HA 0.494 4.614 4.120 0.000 0.000 0.304 879 V C -0.386 175.783 176.094 0.125 0.000 1.042 879 V CA -0.877 61.490 62.300 0.113 0.000 0.877 879 V CB 1.863 33.746 31.823 0.100 0.000 0.996 879 V HN 1.027 nan 8.190 nan 0.000 0.425 880 D N 3.163 123.651 120.400 0.146 0.000 2.451 880 D HA 0.095 4.735 4.640 0.000 0.000 0.259 880 D C 0.988 177.366 176.300 0.130 0.000 1.201 880 D CA -0.650 53.450 54.000 0.168 0.000 1.028 880 D CB 0.363 41.316 40.800 0.254 0.000 1.095 880 D HN 0.445 nan 8.370 nan 0.000 0.539 881 N N -0.195 118.576 118.700 0.118 0.000 2.609 881 N HA -0.144 4.596 4.740 0.000 0.000 0.190 881 N C 0.294 175.852 175.510 0.081 0.000 1.157 881 N CA 0.499 53.602 53.050 0.088 0.000 0.918 881 N CB -0.141 38.390 38.487 0.073 0.000 0.978 881 N HN 0.257 nan 8.380 nan 0.000 0.448 882 K N -0.418 120.042 120.400 0.100 0.000 2.399 882 K HA 0.240 4.560 4.320 0.000 0.000 0.204 882 K C 0.837 177.489 176.600 0.087 0.000 1.023 882 K CA 0.224 56.564 56.287 0.088 0.000 1.127 882 K CB 0.127 32.688 32.500 0.101 0.000 0.856 882 K HN 0.317 nan 8.250 nan 0.000 0.514 883 G N 2.014 110.869 108.800 0.090 0.000 2.162 883 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 883 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 883 G C 0.017 174.978 174.900 0.101 0.000 0.976 883 G CA 0.101 45.252 45.100 0.085 0.000 0.655 883 G HN 0.315 nan 8.290 nan 0.000 0.533 884 R N -0.338 120.232 120.500 0.117 0.000 2.441 884 R HA 0.577 4.917 4.340 0.000 0.000 0.284 884 R C 0.447 176.822 176.300 0.125 0.000 1.070 884 R CA -0.285 55.887 56.100 0.120 0.000 1.047 884 R CB 0.706 31.079 30.300 0.121 0.000 1.016 884 R HN 0.303 nan 8.270 nan 0.000 0.477 885 I N 4.433 125.098 120.570 0.159 0.000 2.312 885 I HA 0.217 4.387 4.170 0.000 0.000 0.290 885 I C -0.525 175.696 176.117 0.173 0.000 1.008 885 I CA -0.688 60.723 61.300 0.186 0.000 1.226 885 I CB 1.160 39.314 38.000 0.258 0.000 1.371 885 I HN 0.325 nan 8.210 nan 0.000 0.468 886 I N 7.572 128.198 120.570 0.093 0.000 2.336 886 I HA 0.337 4.507 4.170 0.000 0.000 0.292 886 I C -0.118 176.033 176.117 0.057 0.000 0.991 886 I CA -0.435 60.876 61.300 0.019 0.000 1.227 886 I CB 1.571 39.550 38.000 -0.035 0.000 1.366 886 I HN 0.154 nan 8.210 nan 0.000 0.466 887 V N 6.818 126.755 119.914 0.038 0.000 2.540 887 V HA 0.522 4.642 4.120 0.000 0.000 0.302 887 V C -0.455 175.607 176.094 -0.053 0.000 1.035 887 V CA -0.878 61.451 62.300 0.049 0.000 0.873 887 V CB 2.164 34.093 31.823 0.177 0.000 0.992 887 V HN 0.468 nan 8.190 nan 0.000 0.428 888 V N 4.780 124.666 119.914 -0.047 0.000 2.581 888 V HA 0.664 4.784 4.120 0.000 0.000 0.303 888 V C -0.413 175.637 176.094 -0.073 0.000 1.041 888 V CA -0.088 62.156 62.300 -0.094 0.000 0.907 888 V CB 1.944 33.726 31.823 -0.070 0.000 0.994 888 V HN 1.038 nan 8.190 nan 0.000 0.442 889 E N 4.884 125.030 120.200 -0.090 0.000 2.288 889 E HA 0.537 4.887 4.350 0.000 0.000 0.268 889 E C -0.890 175.665 176.600 -0.075 0.000 0.885 889 E CA -0.702 55.667 56.400 -0.051 0.000 0.767 889 E CB 2.004 31.696 29.700 -0.014 0.000 1.220 889 E HN 0.959 nan 8.360 nan 0.000 0.427 890 C N 0.170 119.419 119.300 -0.084 0.000 2.380 890 C HA 0.554 5.014 4.460 0.000 0.000 0.393 890 C C 1.156 176.094 174.990 -0.086 0.000 1.284 890 C CA -0.537 58.407 59.018 -0.123 0.000 2.033 890 C CB 0.767 28.334 27.740 -0.287 0.000 2.165 890 C HN 1.068 nan 8.230 nan 0.000 0.540 891 K N -1.055 119.300 120.400 -0.075 0.000 3.363 891 K HA -0.210 4.110 4.320 0.000 0.000 0.313 891 K C 0.515 177.088 176.600 -0.046 0.000 1.259 891 K CA 1.710 57.932 56.287 -0.109 0.000 0.942 891 K CB -1.100 31.181 32.500 -0.364 0.000 1.229 891 K HN 1.649 nan 8.250 nan 0.000 0.440 892 V N -5.264 114.640 119.914 -0.016 0.000 3.283 892 V HA 0.271 4.391 4.120 0.000 0.000 0.265 892 V C 0.358 176.440 176.094 -0.021 0.000 1.672 892 V CA 0.335 62.634 62.300 -0.002 0.000 1.020 892 V CB 0.187 32.022 31.823 0.022 0.000 0.854 892 V HN 0.101 nan 8.190 nan 0.000 0.408 893 M N 2.273 121.856 119.600 -0.029 0.000 3.179 893 M HA -0.143 4.337 4.480 0.000 0.000 0.169 893 M C 0.052 176.312 176.300 -0.066 0.000 1.319 893 M CA 1.689 56.969 55.300 -0.034 0.000 0.819 893 M CB -1.320 31.282 32.600 0.003 0.000 1.251 893 M HN 0.967 nan 8.290 nan 0.000 0.673 894 R N -0.856 119.567 120.500 -0.128 0.000 2.710 894 R HA 0.920 5.260 4.340 0.000 0.000 0.270 894 R C -1.549 174.530 176.300 -0.369 0.000 1.021 894 R CA -1.370 54.591 56.100 -0.232 0.000 0.889 894 R CB 1.718 31.902 30.300 -0.193 0.000 1.243 894 R HN 0.028 nan 8.270 nan 0.000 0.464 895 V N 2.429 121.920 119.914 -0.705 0.000 2.555 895 V HA 0.573 4.693 4.120 0.000 0.000 0.302 895 V C -0.338 175.295 176.094 -0.768 0.000 1.038 895 V CA -0.701 61.127 62.300 -0.788 0.000 0.887 895 V CB 1.786 32.901 31.823 -1.180 0.000 0.991 895 V HN 0.596 nan 8.190 nan 0.000 0.434 896 I N 5.118 125.396 120.570 -0.487 0.000 2.533 896 I HA 0.533 4.703 4.170 0.000 0.000 0.290 896 I C -0.927 174.922 176.117 -0.446 0.000 1.056 896 I CA -0.469 60.528 61.300 -0.505 0.000 1.057 896 I CB 2.220 39.947 38.000 -0.455 0.000 1.240 896 I HN 0.400 nan 8.210 nan 0.000 0.423 897 I N 5.751 126.025 120.570 -0.493 0.000 2.389 897 I HA 0.439 4.609 4.170 0.000 0.000 0.288 897 I C -0.856 175.057 176.117 -0.340 0.000 0.999 897 I CA -0.358 60.761 61.300 -0.302 0.000 1.129 897 I CB 1.152 39.008 38.000 -0.240 0.000 1.288 897 I HN 0.331 nan 8.210 nan 0.000 0.444 898 F N 3.354 123.287 119.950 -0.028 0.000 2.541 898 F HA 0.425 4.952 4.527 0.000 0.000 0.331 898 F C 0.355 176.133 175.800 -0.037 0.000 1.057 898 F CA -0.790 57.184 58.000 -0.044 0.000 0.975 898 F CB 1.107 40.109 39.000 0.003 0.000 1.246 898 F HN 0.449 nan 8.300 nan 0.000 0.484 899 D N -0.537 119.935 120.400 0.120 0.000 2.437 899 D HA 0.147 4.787 4.640 0.000 0.000 0.259 899 D C 0.140 176.461 176.300 0.036 0.000 1.118 899 D CA -0.601 53.434 54.000 0.058 0.000 1.017 899 D CB 0.640 41.444 40.800 0.007 0.000 1.120 899 D HN 0.599 nan 8.370 nan 0.000 0.541 900 Q N -0.896 118.935 119.800 0.051 0.000 2.508 900 Q HA -0.027 4.313 4.340 0.000 0.000 0.214 900 Q C 0.428 176.445 176.000 0.029 0.000 0.979 900 Q CA 0.595 56.447 55.803 0.081 0.000 0.911 900 Q CB -0.052 28.725 28.738 0.066 0.000 0.969 900 Q HN 0.372 nan 8.270 nan 0.000 0.504 901 N N -1.164 117.472 118.700 -0.106 0.000 2.236 901 N HA 0.062 4.803 4.740 0.000 0.000 0.196 901 N C 0.788 176.020 175.510 -0.463 0.000 1.114 901 N CA 0.861 53.815 53.050 -0.160 0.000 0.859 901 N CB 1.536 39.964 38.487 -0.097 0.000 0.982 901 N HN 0.352 nan 8.380 nan 0.000 0.493 902 G N 0.661 108.844 108.800 -1.028 0.000 2.194 902 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 902 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 902 G C -0.015 174.570 174.900 -0.525 0.000 0.987 902 G CA -0.501 43.554 45.100 -1.740 0.000 0.635 902 G HN 0.251 nan 8.290 nan 0.000 0.520 903 N N 0.837 119.383 118.700 -0.256 0.000 2.468 903 N HA 0.290 5.030 4.740 0.000 0.000 0.265 903 N C 0.474 175.973 175.510 -0.017 0.000 1.199 903 N CA 0.201 53.201 53.050 -0.084 0.000 0.928 903 N CB 1.684 40.131 38.487 -0.068 0.000 1.059 903 N HN 0.112 nan 8.380 nan 0.000 0.467 904 V N 4.872 124.758 119.914 -0.046 0.000 2.381 904 V HA 0.009 4.129 4.120 0.000 0.000 0.257 904 V C 1.848 177.855 176.094 -0.144 0.000 1.057 904 V CA -0.003 62.166 62.300 -0.219 0.000 1.013 904 V CB -0.225 31.454 31.823 -0.240 0.000 1.069 904 V HN 0.582 nan 8.190 nan 0.000 0.484 905 L N 3.351 124.499 121.223 -0.126 0.000 2.156 905 L HA 0.085 4.425 4.340 0.000 0.000 0.208 905 L C 0.891 177.792 176.870 0.053 0.000 1.095 905 L CA 1.135 55.959 54.840 -0.026 0.000 0.770 905 L CB -0.190 41.869 42.059 0.000 0.000 0.914 905 L HN 0.767 nan 8.230 nan 0.000 0.439 906 H N -0.559 118.410 119.070 -0.167 0.000 3.005 906 H HA 0.384 4.940 4.556 0.000 0.000 0.311 906 H C -1.472 173.734 175.328 -0.203 0.000 1.366 906 H CA -1.525 54.453 56.048 -0.116 0.000 1.210 906 H CB 1.158 30.910 29.762 -0.016 0.000 1.894 906 H HN 0.014 nan 8.280 nan 0.000 0.520 907 K N 2.147 122.042 120.400 -0.841 0.000 2.546 907 K HA 0.634 4.954 4.320 0.000 0.000 0.264 907 K C -1.821 174.427 176.600 -0.586 0.000 0.937 907 K CA -0.900 54.989 56.287 -0.663 0.000 0.833 907 K CB 2.455 34.691 32.500 -0.440 0.000 1.378 907 K HN 0.363 nan 8.250 nan 0.000 0.432 908 F N -1.613 118.108 119.950 -0.380 0.000 2.693 908 F HA 0.701 5.228 4.527 0.000 0.000 0.309 908 F C -0.647 175.045 175.800 -0.180 0.000 1.129 908 F CA -0.915 56.937 58.000 -0.246 0.000 0.948 908 F CB 0.941 39.845 39.000 -0.161 0.000 1.315 908 F HN 0.681 nan 8.300 nan 0.000 0.447 909 G N -0.725 108.193 108.800 0.198 0.000 2.477 909 G HA2 0.512 4.472 3.960 0.000 0.000 0.304 909 G HA3 0.512 4.472 3.960 0.000 0.000 0.304 909 G C -0.558 174.463 174.900 0.203 0.000 1.175 909 G CA -0.390 44.775 45.100 0.109 0.000 0.907 909 G HN 1.695 nan 8.290 nan 0.000 0.509 910 C N -0.643 118.727 119.300 0.116 0.000 3.724 910 C HA 0.352 4.812 4.460 0.000 0.000 0.325 910 C C 1.818 176.912 174.990 0.173 0.000 2.763 910 C CA -0.185 58.944 59.018 0.186 0.000 1.574 910 C CB -0.585 27.136 27.740 -0.032 0.000 3.199 910 C HN 0.751 nan 8.230 nan 0.000 0.384 911 S N 0.861 116.614 115.700 0.089 0.000 2.500 911 S HA -0.202 4.268 4.470 0.000 0.000 0.239 911 S C 1.683 176.291 174.600 0.013 0.000 0.989 911 S CA 1.515 59.743 58.200 0.046 0.000 0.951 911 S CB -0.276 62.935 63.200 0.019 0.000 0.759 911 S HN 0.810 nan 8.310 nan 0.000 0.523 912 K N 0.535 120.927 120.400 -0.012 0.000 2.167 912 K HA -0.065 4.255 4.320 0.000 0.000 0.203 912 K C 1.159 177.520 176.600 -0.397 0.000 1.052 912 K CA 1.336 57.480 56.287 -0.238 0.000 0.956 912 K CB -0.080 32.197 32.500 -0.371 0.000 0.735 912 K HN 0.627 nan 8.250 nan 0.000 0.451 913 H N -1.172 117.946 119.070 0.080 0.000 2.885 913 H HA 0.295 4.851 4.556 0.000 0.000 0.260 913 H C -0.283 175.124 175.328 0.131 0.000 0.985 913 H CA -0.257 55.833 56.048 0.070 0.000 1.210 913 H CB 0.655 30.493 29.762 0.126 0.000 1.466 913 H HN -0.044 nan 8.280 nan 0.000 0.493 914 L N 0.424 121.799 121.223 0.253 0.000 2.334 914 L HA 0.344 4.684 4.340 0.000 0.000 0.272 914 L C 0.521 177.450 176.870 0.098 0.000 1.020 914 L CA -0.236 54.713 54.840 0.181 0.000 0.812 914 L CB 2.588 44.753 42.059 0.177 0.000 1.264 914 L HN 0.191 nan 8.230 nan 0.000 0.439 915 E N 1.132 121.388 120.200 0.092 0.000 2.520 915 E HA 0.139 4.489 4.350 0.000 0.000 0.201 915 E C -0.794 175.916 176.600 0.184 0.000 0.894 915 E CA 0.301 56.760 56.400 0.097 0.000 1.161 915 E CB 1.160 30.896 29.700 0.061 0.000 1.137 915 E HN 0.352 nan 8.360 nan 0.000 0.510 916 F N 2.844 122.795 119.950 0.002 0.000 2.971 916 F HA 0.303 4.830 4.527 0.000 0.000 0.373 916 F C -2.729 173.087 175.800 0.027 0.000 1.288 916 F CA -2.669 55.336 58.000 0.008 0.000 1.204 916 F CB 1.202 40.208 39.000 0.011 0.000 1.852 916 F HN -0.213 nan 8.300 nan 0.000 0.624 917 P HA 0.185 nan 4.420 nan 0.000 0.271 917 P C -0.402 176.743 177.300 -0.258 0.000 1.216 917 P CA 0.199 63.230 63.100 -0.115 0.000 0.776 917 P CB 0.965 32.621 31.700 -0.073 0.000 0.881 918 N N 1.040 119.673 118.700 -0.112 0.000 2.142 918 N HA 0.263 5.003 4.740 0.000 0.000 0.233 918 N C -0.066 175.441 175.510 -0.005 0.000 1.335 918 N CA -0.416 52.572 53.050 -0.103 0.000 0.837 918 N CB 0.594 39.062 38.487 -0.030 0.000 1.238 918 N HN 0.515 nan 8.380 nan 0.000 0.501 919 G N -0.662 108.151 108.800 0.021 0.000 2.632 919 G HA2 0.589 4.549 3.960 0.000 0.000 0.292 919 G HA3 0.589 4.549 3.960 0.000 0.000 0.292 919 G C -2.235 172.711 174.900 0.077 0.000 1.465 919 G CA -0.527 44.605 45.100 0.054 0.000 0.824 919 G HN 0.446 nan 8.290 nan 0.000 0.509 920 V N 0.258 120.227 119.914 0.090 0.000 3.023 920 V HA 0.796 4.916 4.120 0.000 0.000 0.294 920 V C -1.065 175.113 176.094 0.140 0.000 1.324 920 V CA 0.032 62.408 62.300 0.127 0.000 0.979 920 V CB 1.859 33.744 31.823 0.103 0.000 1.093 920 V HN 1.975 nan 8.190 nan 0.000 0.434 921 V N 4.288 124.323 119.914 0.200 0.000 3.159 921 V HA 1.017 5.138 4.120 0.000 0.000 0.308 921 V C -0.768 175.529 176.094 0.337 0.000 1.190 921 V CA -0.214 62.201 62.300 0.191 0.000 1.037 921 V CB 1.628 33.509 31.823 0.097 0.000 1.060 921 V HN 1.927 nan 8.190 nan 0.000 0.437 922 V N 0.072 120.168 119.914 0.303 0.000 3.078 922 V HA 0.727 4.847 4.120 0.000 0.000 0.311 922 V C -0.402 175.879 176.094 0.311 0.000 1.138 922 V CA -0.245 62.304 62.300 0.415 0.000 1.007 922 V CB 1.424 33.462 31.823 0.359 0.000 1.045 922 V HN 1.327 nan 8.190 nan 0.000 0.432 923 N N 0.381 119.301 118.700 0.367 0.000 2.776 923 N HA 0.504 5.244 4.740 0.000 0.000 0.319 923 N C -1.330 174.272 175.510 0.154 0.000 1.316 923 N CA -0.444 52.734 53.050 0.213 0.000 0.890 923 N CB 1.180 39.810 38.487 0.239 0.000 1.165 923 N HN 0.819 nan 8.380 nan 0.000 0.596 924 D N -0.860 119.597 120.400 0.094 0.000 2.505 924 D HA 0.306 4.946 4.640 0.000 0.000 0.242 924 D C -0.522 175.787 176.300 0.015 0.000 1.136 924 D CA -0.482 53.548 54.000 0.051 0.000 0.954 924 D CB 0.644 41.470 40.800 0.044 0.000 1.002 924 D HN 0.658 nan 8.370 nan 0.000 0.512 925 K N 0.922 121.304 120.400 -0.030 0.000 2.657 925 K HA -0.018 4.302 4.320 0.000 0.000 0.126 925 K C -0.441 176.045 176.600 -0.189 0.000 1.333 925 K CA -0.343 55.898 56.287 -0.077 0.000 1.072 925 K CB 0.019 32.507 32.500 -0.020 0.000 1.240 925 K HN 0.159 nan 8.250 nan 0.000 0.388 926 Q N 0.977 120.580 119.800 -0.329 0.000 2.452 926 Q HA -0.219 4.122 4.340 0.000 0.000 0.318 926 Q C -1.248 174.540 176.000 -0.354 0.000 1.386 926 Q CA 1.143 56.441 55.803 -0.842 0.000 0.872 926 Q CB -1.052 26.978 28.738 -1.180 0.000 1.151 926 Q HN 0.357 nan 8.270 nan 0.000 0.417 927 E N 0.482 120.656 120.200 -0.043 0.000 2.210 927 E HA 0.535 4.885 4.350 0.000 0.000 0.266 927 E C -0.410 176.191 176.600 0.001 0.000 0.883 927 E CA -0.723 55.626 56.400 -0.086 0.000 0.761 927 E CB 1.550 31.112 29.700 -0.230 0.000 1.156 927 E HN 0.199 nan 8.360 nan 0.000 0.412 928 I N 3.115 123.668 120.570 -0.030 0.000 2.339 928 I HA 0.300 4.471 4.170 0.000 0.000 0.290 928 I C -0.795 175.261 176.117 -0.102 0.000 0.994 928 I CA -0.654 60.714 61.300 0.113 0.000 1.191 928 I CB 0.651 38.812 38.000 0.269 0.000 1.343 928 I HN 0.379 nan 8.210 nan 0.000 0.458 929 F N 7.026 127.070 119.950 0.158 0.000 2.332 929 F HA 0.513 5.040 4.527 0.000 0.000 0.368 929 F C 0.109 175.983 175.800 0.125 0.000 1.110 929 F CA -0.483 57.583 58.000 0.110 0.000 1.087 929 F CB 0.760 39.795 39.000 0.059 0.000 1.235 929 F HN 0.199 nan 8.300 nan 0.000 0.470 930 I N 2.967 123.703 120.570 0.277 0.000 2.378 930 I HA 0.284 4.454 4.170 0.000 0.000 0.291 930 I C -0.046 176.176 176.117 0.176 0.000 0.992 930 I CA -0.708 60.723 61.300 0.217 0.000 1.154 930 I CB 1.738 39.875 38.000 0.229 0.000 1.315 930 I HN 0.514 nan 8.210 nan 0.000 0.448 931 S N 3.591 119.370 115.700 0.133 0.000 2.565 931 S HA 0.337 4.807 4.470 0.000 0.000 0.274 931 S C -0.574 174.082 174.600 0.093 0.000 1.309 931 S CA -0.726 57.538 58.200 0.108 0.000 1.043 931 S CB 1.655 64.915 63.200 0.099 0.000 0.939 931 S HN 0.583 nan 8.310 nan 0.000 0.504 932 D N 1.047 121.500 120.400 0.087 0.000 2.505 932 D HA 0.206 4.846 4.640 0.000 0.000 0.250 932 D C 0.619 176.956 176.300 0.062 0.000 1.164 932 D CA -0.526 53.521 54.000 0.079 0.000 0.870 932 D CB 1.045 41.890 40.800 0.075 0.000 1.160 932 D HN 0.673 nan 8.370 nan 0.000 0.549 933 N N 3.108 121.896 118.700 0.147 0.000 2.223 933 N HA -0.151 4.590 4.740 0.000 0.000 0.185 933 N C 0.870 176.355 175.510 -0.041 0.000 1.016 933 N CA 0.827 53.976 53.050 0.165 0.000 0.863 933 N CB 0.353 39.061 38.487 0.369 0.000 0.983 933 N HN 0.280 nan 8.380 nan 0.000 0.429 934 R N 0.049 120.502 120.500 -0.079 0.000 2.254 934 R HA 0.201 4.542 4.340 0.000 0.000 0.195 934 R C 1.466 177.414 176.300 -0.586 0.000 0.957 934 R CA 0.380 56.298 56.100 -0.304 0.000 1.024 934 R CB -0.603 29.653 30.300 -0.074 0.000 0.952 934 R HN 0.195 nan 8.270 nan 0.000 0.484 935 A N 0.612 123.217 122.820 -0.359 0.000 2.275 935 A HA 0.039 4.359 4.320 0.000 0.000 0.212 935 A C -0.347 177.100 177.584 -0.228 0.000 1.201 935 A CA -0.107 51.783 52.037 -0.245 0.000 0.843 935 A CB -0.464 18.504 19.000 -0.053 0.000 0.873 935 A HN 0.391 nan 8.150 nan 0.000 0.492 936 H N -1.534 117.470 119.070 -0.110 0.000 2.713 936 H HA -0.184 4.372 4.556 0.000 0.000 0.311 936 H C 0.347 175.635 175.328 -0.067 0.000 1.175 936 H CA 0.873 56.834 56.048 -0.144 0.000 1.143 936 H CB -2.617 27.013 29.762 -0.220 0.000 1.434 936 H HN 1.171 nan 8.280 nan 0.000 0.418 937 C N -4.159 115.160 119.300 0.032 0.000 3.233 937 C HA 0.701 5.161 4.460 0.000 0.000 0.358 937 C C -0.345 174.663 174.990 0.031 0.000 1.461 937 C CA -0.799 58.231 59.018 0.020 0.000 1.180 937 C CB 1.694 29.439 27.740 0.008 0.000 1.604 937 C HN 0.147 nan 8.230 nan 0.000 0.437 938 V N 2.391 122.311 119.914 0.010 0.000 2.555 938 V HA 0.612 4.732 4.120 0.000 0.000 0.302 938 V C -0.577 175.541 176.094 0.039 0.000 1.038 938 V CA -0.225 62.108 62.300 0.054 0.000 0.887 938 V CB 1.878 33.740 31.823 0.064 0.000 0.991 938 V HN 0.802 nan 8.190 nan 0.000 0.434 939 K N 3.622 124.072 120.400 0.085 0.000 2.221 939 K HA 0.664 4.984 4.320 0.000 0.000 0.258 939 K C -1.048 175.444 176.600 -0.180 0.000 0.944 939 K CA -0.547 55.733 56.287 -0.013 0.000 0.823 939 K CB 2.335 34.939 32.500 0.174 0.000 1.113 939 K HN 0.395 nan 8.250 nan 0.000 0.431 940 V N 4.115 123.684 119.914 -0.576 0.000 2.513 940 V HA 0.546 4.666 4.120 0.000 0.000 0.299 940 V C -0.562 174.985 176.094 -0.912 0.000 1.035 940 V CA -0.722 61.184 62.300 -0.657 0.000 0.889 940 V CB 0.682 32.078 31.823 -0.713 0.000 0.988 940 V HN 0.548 nan 8.190 nan 0.000 0.440 941 F N 2.468 122.228 119.950 -0.316 0.000 2.620 941 F HA 0.587 5.115 4.527 0.000 0.000 0.320 941 F C 0.248 175.947 175.800 -0.168 0.000 1.069 941 F CA -0.952 56.909 58.000 -0.233 0.000 0.953 941 F CB 1.788 40.731 39.000 -0.093 0.000 1.322 941 F HN 0.599 nan 8.300 nan 0.000 0.479 942 N N -0.373 118.351 118.700 0.040 0.000 2.478 942 N HA 0.131 4.871 4.740 0.000 0.000 0.275 942 N C 0.202 175.858 175.510 0.243 0.000 1.221 942 N CA -0.544 52.538 53.050 0.055 0.000 0.979 942 N CB 0.161 38.616 38.487 -0.053 0.000 1.202 942 N HN 0.467 nan 8.380 nan 0.000 0.564 943 Y N -0.208 120.114 120.300 0.037 0.000 2.403 943 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 943 Y C 1.562 177.544 175.900 0.136 0.000 1.143 943 Y CA 1.000 59.185 58.100 0.141 0.000 1.257 943 Y CB -0.596 37.913 38.460 0.080 0.000 0.984 943 Y HN 0.645 nan 8.280 nan 0.000 0.550 944 E N -1.380 118.873 120.200 0.088 0.000 2.358 944 E HA 0.124 4.475 4.350 0.000 0.000 0.195 944 E C 1.862 178.368 176.600 -0.157 0.000 1.010 944 E CA 0.889 57.270 56.400 -0.032 0.000 0.856 944 E CB -0.162 29.489 29.700 -0.081 0.000 0.795 944 E HN 0.402 nan 8.360 nan 0.000 0.504 945 G N 1.020 109.444 108.800 -0.627 0.000 2.168 945 G HA2 -0.275 3.685 3.960 0.000 0.000 0.197 945 G HA3 -0.275 3.685 3.960 0.000 0.000 0.197 945 G C -0.123 174.440 174.900 -0.562 0.000 0.997 945 G CA 0.032 44.161 45.100 -1.618 0.000 0.658 945 G HN 0.347 nan 8.290 nan 0.000 0.513 946 Q N -0.162 119.506 119.800 -0.220 0.000 2.267 946 Q HA 0.594 4.934 4.340 0.000 0.000 0.255 946 Q C 0.096 176.070 176.000 -0.043 0.000 0.923 946 Q CA -1.138 54.627 55.803 -0.064 0.000 0.925 946 Q CB 1.221 29.922 28.738 -0.062 0.000 1.195 946 Q HN 0.561 nan 8.270 nan 0.000 0.417 947 Y N 3.800 123.951 120.300 -0.248 0.000 2.632 947 Y HA -0.011 4.539 4.550 0.000 0.000 0.329 947 Y C -0.271 175.355 175.900 -0.458 0.000 1.174 947 Y CA 0.403 58.092 58.100 -0.684 0.000 1.469 947 Y CB 0.469 38.295 38.460 -1.057 0.000 1.242 947 Y HN 0.820 nan 8.280 nan 0.000 0.540 948 L N 5.700 126.277 121.223 -1.076 0.000 2.347 948 L HA 0.292 4.632 4.340 0.000 0.000 0.196 948 L C 0.420 176.725 176.870 -0.943 0.000 1.072 948 L CA 0.291 54.672 54.840 -0.765 0.000 0.817 948 L CB 0.012 41.750 42.059 -0.535 0.000 1.029 948 L HN 0.705 nan 8.230 nan 0.000 0.478 949 R N -0.716 119.024 120.500 -1.267 0.000 2.752 949 R HA 0.392 4.732 4.340 0.000 0.000 0.277 949 R C -1.452 174.494 176.300 -0.589 0.000 1.024 949 R CA -0.827 54.797 56.100 -0.795 0.000 0.866 949 R CB 1.458 31.531 30.300 -0.378 0.000 1.278 949 R HN -0.123 nan 8.270 nan 0.000 0.473 950 Q N 1.243 120.927 119.800 -0.194 0.000 2.342 950 Q HA 0.611 4.952 4.340 0.000 0.000 0.267 950 Q C -1.323 174.592 176.000 -0.142 0.000 1.038 950 Q CA -0.890 54.865 55.803 -0.080 0.000 0.832 950 Q CB 1.973 30.745 28.738 0.057 0.000 1.323 950 Q HN 0.591 nan 8.270 nan 0.000 0.448 951 I N 3.144 123.605 120.570 -0.182 0.000 2.436 951 I HA 0.627 4.797 4.170 0.000 0.000 0.289 951 I C 0.404 176.258 176.117 -0.438 0.000 1.010 951 I CA -0.318 60.747 61.300 -0.392 0.000 1.098 951 I CB 1.683 39.456 38.000 -0.379 0.000 1.266 951 I HN 0.994 nan 8.210 nan 0.000 0.434 952 G N 4.071 112.513 108.800 -0.596 0.000 2.681 952 G HA2 0.278 4.238 3.960 0.000 0.000 0.220 952 G HA3 0.278 4.238 3.960 0.000 0.000 0.220 952 G C -0.282 174.575 174.900 -0.070 0.000 1.353 952 G CA -0.375 44.576 45.100 -0.248 0.000 0.872 952 G HN 1.412 nan 8.290 nan 0.000 0.557 953 G N -1.598 107.206 108.800 0.008 0.000 2.321 953 G HA2 0.603 4.564 3.960 0.000 0.000 0.298 953 G HA3 0.603 4.564 3.960 0.000 0.000 0.298 953 G C -0.610 174.297 174.900 0.011 0.000 1.385 953 G CA 0.442 45.554 45.100 0.019 0.000 0.856 953 G HN 1.309 nan 8.290 nan 0.000 0.584 954 E N -0.352 119.842 120.200 -0.008 0.000 2.465 954 E HA 0.382 4.732 4.350 0.000 0.000 0.260 954 E C 1.452 177.976 176.600 -0.127 0.000 0.980 954 E CA 1.697 58.004 56.400 -0.156 0.000 0.927 954 E CB 0.153 29.742 29.700 -0.185 0.000 0.934 954 E HN 2.116 nan 8.360 nan 0.000 0.459 955 G N 3.653 112.349 108.800 -0.172 0.000 2.234 955 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 955 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 955 G C 0.723 175.595 174.900 -0.046 0.000 0.997 955 G CA 0.373 45.414 45.100 -0.097 0.000 0.623 955 G HN 0.560 nan 8.290 nan 0.000 0.514 956 I N 0.269 120.826 120.570 -0.022 0.000 3.345 956 I HA 0.231 4.401 4.170 0.000 0.000 0.258 956 I C 1.318 177.465 176.117 0.049 0.000 1.134 956 I CA 1.289 62.614 61.300 0.042 0.000 1.457 956 I CB 0.526 38.599 38.000 0.121 0.000 1.425 956 I HN 0.287 nan 8.210 nan 0.000 0.461 957 T N -0.012 114.572 114.554 0.051 0.000 3.331 957 T HA 0.401 4.751 4.350 0.000 0.000 0.381 957 T C -0.320 174.396 174.700 0.026 0.000 1.656 957 T CA -0.773 61.364 62.100 0.062 0.000 1.453 957 T CB -0.292 68.643 68.868 0.111 0.000 1.066 957 T HN -0.040 nan 8.240 nan 0.000 0.655 958 N N 1.668 120.335 118.700 -0.053 0.000 2.467 958 N HA 0.152 4.892 4.740 0.000 0.000 0.262 958 N C -0.162 175.414 175.510 0.110 0.000 1.234 958 N CA -0.391 52.570 53.050 -0.148 0.000 0.952 958 N CB 0.089 38.274 38.487 -0.504 0.000 1.158 958 N HN 0.562 nan 8.380 nan 0.000 0.463 959 Y N -1.797 118.685 120.300 0.304 0.000 2.980 959 Y HA -0.184 4.366 4.550 0.000 0.000 0.214 959 Y C -1.703 174.291 175.900 0.156 0.000 1.147 959 Y CA -0.273 57.953 58.100 0.209 0.000 0.827 959 Y CB -1.976 36.604 38.460 0.199 0.000 1.149 959 Y HN 0.341 nan 8.280 nan 0.000 0.449 960 P HA 0.094 nan 4.420 nan 0.000 0.271 960 P C 0.563 177.971 177.300 0.181 0.000 1.216 960 P CA -0.018 63.179 63.100 0.162 0.000 0.776 960 P CB 1.276 33.044 31.700 0.113 0.000 0.881 961 I N -0.738 119.934 120.570 0.169 0.000 4.082 961 I HA 0.566 4.736 4.170 0.000 0.000 0.337 961 I C 0.619 176.820 176.117 0.140 0.000 1.352 961 I CA -0.288 61.115 61.300 0.172 0.000 1.097 961 I CB 0.148 38.252 38.000 0.173 0.000 1.048 961 I HN 0.446 nan 8.210 nan 0.000 0.393 962 G N -0.391 108.481 108.800 0.120 0.000 2.451 962 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 962 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 962 G C -2.091 172.857 174.900 0.080 0.000 1.427 962 G CA -0.126 45.033 45.100 0.099 0.000 0.792 962 G HN 0.298 nan 8.290 nan 0.000 0.498 963 V N -0.731 119.224 119.914 0.068 0.000 3.012 963 V HA 0.984 5.104 4.120 0.000 0.000 0.307 963 V C -0.049 176.060 176.094 0.024 0.000 1.166 963 V CA 0.584 62.912 62.300 0.047 0.000 0.974 963 V CB 2.034 33.901 31.823 0.074 0.000 1.040 963 V HN 2.074 nan 8.190 nan 0.000 0.428 964 G N 3.858 112.644 108.800 -0.023 0.000 2.694 964 G HA2 0.786 4.746 3.960 0.000 0.000 0.290 964 G HA3 0.786 4.746 3.960 0.000 0.000 0.290 964 G C -1.946 172.893 174.900 -0.102 0.000 1.386 964 G CA -0.505 44.570 45.100 -0.041 0.000 0.872 964 G HN 1.147 nan 8.290 nan 0.000 0.475 965 I N 0.740 121.255 120.570 -0.091 0.000 2.656 965 I HA 0.444 4.614 4.170 0.000 0.000 0.292 965 I C -1.116 174.974 176.117 -0.045 0.000 1.144 965 I CA -1.071 60.152 61.300 -0.128 0.000 1.038 965 I CB 2.253 40.122 38.000 -0.219 0.000 1.244 965 I HN 0.749 nan 8.210 nan 0.000 0.420 966 N N 3.355 122.043 118.700 -0.020 0.000 2.671 966 N HA 0.305 5.045 4.740 0.000 0.000 0.303 966 N C 0.597 176.130 175.510 0.038 0.000 1.277 966 N CA -0.108 52.971 53.050 0.049 0.000 0.933 966 N CB 0.775 39.340 38.487 0.130 0.000 1.190 966 N HN 0.493 nan 8.380 nan 0.000 0.600 967 S N -1.373 114.362 115.700 0.058 0.000 2.469 967 S HA -0.131 4.339 4.470 0.000 0.000 0.238 967 S C 0.605 175.227 174.600 0.036 0.000 0.998 967 S CA 0.844 59.071 58.200 0.045 0.000 0.957 967 S CB -0.995 62.234 63.200 0.049 0.000 0.764 967 S HN 0.675 nan 8.310 nan 0.000 0.514 968 N N 0.744 119.468 118.700 0.040 0.000 2.280 968 N HA 0.319 5.059 4.740 0.000 0.000 0.192 968 N C 0.966 176.488 175.510 0.019 0.000 1.109 968 N CA 0.174 53.244 53.050 0.033 0.000 0.855 968 N CB 0.273 38.785 38.487 0.043 0.000 0.974 968 N HN 0.579 nan 8.380 nan 0.000 0.482 969 G N 1.401 110.203 108.800 0.003 0.000 2.148 969 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 969 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 969 G C -0.285 174.587 174.900 -0.047 0.000 0.981 969 G CA -0.044 45.041 45.100 -0.025 0.000 0.670 969 G HN 0.408 nan 8.290 nan 0.000 0.528 970 E N 0.196 120.382 120.200 -0.023 0.000 2.338 970 E HA 0.431 4.781 4.350 0.000 0.000 0.272 970 E C 0.378 176.936 176.600 -0.070 0.000 1.029 970 E CA -0.489 55.902 56.400 -0.014 0.000 0.872 970 E CB 1.075 30.787 29.700 0.021 0.000 1.015 970 E HN 0.173 nan 8.360 nan 0.000 0.417 971 I N 4.183 124.727 120.570 -0.044 0.000 2.321 971 I HA 0.197 4.367 4.170 0.000 0.000 0.291 971 I C -0.142 175.988 176.117 0.022 0.000 0.998 971 I CA -0.413 60.836 61.300 -0.084 0.000 1.227 971 I CB 0.470 38.404 38.000 -0.111 0.000 1.368 971 I HN 0.376 nan 8.210 nan 0.000 0.466 972 L N 7.235 128.420 121.223 -0.063 0.000 2.287 972 L HA 0.568 4.908 4.340 0.000 0.000 0.287 972 L C -0.166 176.692 176.870 -0.019 0.000 1.022 972 L CA -0.528 54.261 54.840 -0.085 0.000 0.814 972 L CB 1.610 43.514 42.059 -0.258 0.000 1.217 972 L HN 0.389 nan 8.230 nan 0.000 0.420 973 I N 2.870 123.468 120.570 0.046 0.000 2.339 973 I HA 0.515 4.685 4.170 0.000 0.000 0.290 973 I C 0.231 176.341 176.117 -0.012 0.000 0.994 973 I CA -0.343 60.993 61.300 0.061 0.000 1.191 973 I CB 1.973 40.066 38.000 0.155 0.000 1.343 973 I HN 0.662 nan 8.210 nan 0.000 0.458 974 A N 5.106 127.921 122.820 -0.009 0.000 2.324 974 A HA 0.758 5.078 4.320 0.000 0.000 0.330 974 A C -0.990 176.613 177.584 0.033 0.000 1.165 974 A CA -0.397 51.607 52.037 -0.055 0.000 0.813 974 A CB 1.008 20.034 19.000 0.044 0.000 1.197 974 A HN 0.829 nan 8.150 nan 0.000 0.484 975 D N -0.452 119.947 120.400 -0.002 0.000 2.583 975 D HA 0.249 4.889 4.640 0.000 0.000 0.248 975 D C -0.685 175.705 176.300 0.151 0.000 1.209 975 D CA -0.630 53.441 54.000 0.118 0.000 0.848 975 D CB 1.033 41.916 40.800 0.137 0.000 1.431 975 D HN 0.310 nan 8.370 nan 0.000 0.436 976 N N -0.291 118.534 118.700 0.208 0.000 2.497 976 N HA -0.017 4.723 4.740 0.000 0.000 0.284 976 N C -0.906 174.700 175.510 0.160 0.000 1.459 976 N CA -0.371 52.795 53.050 0.194 0.000 0.899 976 N CB 0.199 38.774 38.487 0.146 0.000 1.316 976 N HN 0.451 nan 8.380 nan 0.000 0.500 977 H N 1.990 121.121 119.070 0.102 0.000 2.782 977 H HA 0.123 4.679 4.556 0.000 0.000 0.285 977 H C -0.458 174.903 175.328 0.055 0.000 1.093 977 H CA 0.375 56.480 56.048 0.095 0.000 1.410 977 H CB 0.238 30.111 29.762 0.186 0.000 1.439 977 H HN 0.298 nan 8.280 nan 0.000 0.469 978 N N 5.438 123.987 118.700 -0.252 0.000 2.525 978 N HA -0.245 4.495 4.740 0.000 0.000 0.283 978 N C -0.870 174.626 175.510 -0.023 0.000 1.259 978 N CA 1.079 54.037 53.050 -0.154 0.000 0.689 978 N CB -0.978 37.423 38.487 -0.143 0.000 0.899 978 N HN 0.887 nan 8.380 nan 0.000 0.541 979 N N -1.248 117.457 118.700 0.007 0.000 4.393 979 N HA -0.269 4.471 4.740 0.000 0.000 0.333 979 N C -0.281 175.307 175.510 0.130 0.000 1.900 979 N CA 0.227 53.322 53.050 0.076 0.000 3.025 979 N CB -0.509 38.010 38.487 0.053 0.000 0.337 979 N HN 0.397 nan 8.380 nan 0.000 0.842 980 F N 2.345 122.302 119.950 0.012 0.000 2.571 980 F HA 0.098 4.625 4.527 0.000 0.000 0.390 980 F C 0.387 176.131 175.800 -0.093 0.000 1.043 980 F CA -0.165 57.795 58.000 -0.067 0.000 1.164 980 F CB -0.006 38.907 39.000 -0.145 0.000 1.049 980 F HN 0.242 nan 8.300 nan 0.000 0.552 981 N N 6.275 124.674 118.700 -0.503 0.000 2.319 981 N HA 0.488 5.228 4.740 0.000 0.000 0.305 981 N C -1.666 173.465 175.510 -0.632 0.000 1.103 981 N CA -0.593 52.176 53.050 -0.469 0.000 0.815 981 N CB 2.184 40.567 38.487 -0.173 0.000 1.288 981 N HN 0.369 nan 8.380 nan 0.000 0.493 982 L N 1.206 122.140 121.223 -0.481 0.000 2.381 982 L HA 0.463 4.803 4.340 0.000 0.000 0.274 982 L C -0.260 176.472 176.870 -0.230 0.000 0.988 982 L CA -0.308 54.306 54.840 -0.375 0.000 0.824 982 L CB 1.658 43.500 42.059 -0.362 0.000 1.263 982 L HN 0.479 nan 8.230 nan 0.000 0.410 983 T N 4.732 119.182 114.554 -0.174 0.000 2.840 983 T HA 0.653 5.003 4.350 0.000 0.000 0.287 983 T C -0.126 174.409 174.700 -0.276 0.000 0.991 983 T CA -0.251 61.718 62.100 -0.219 0.000 0.964 983 T CB 0.932 69.735 68.868 -0.108 0.000 0.954 983 T HN 0.244 nan 8.240 nan 0.000 0.438 984 I N 3.632 123.957 120.570 -0.409 0.000 2.354 984 I HA 0.517 4.687 4.170 0.000 0.000 0.292 984 I C -0.887 174.934 176.117 -0.493 0.000 0.989 984 I CA -0.795 60.320 61.300 -0.308 0.000 1.188 984 I CB 1.045 38.946 38.000 -0.164 0.000 1.342 984 I HN 0.503 nan 8.210 nan 0.000 0.457 985 F N 2.706 122.628 119.950 -0.047 0.000 2.532 985 F HA 0.406 4.933 4.527 0.000 0.000 0.321 985 F C 0.880 176.663 175.800 -0.029 0.000 1.089 985 F CA -0.800 57.182 58.000 -0.029 0.000 0.926 985 F CB 2.005 40.992 39.000 -0.022 0.000 1.168 985 F HN 0.415 nan 8.300 nan 0.000 0.459 986 T N -1.618 113.024 114.554 0.146 0.000 2.813 986 T HA 0.111 4.461 4.350 0.000 0.000 0.297 986 T C 1.008 175.761 174.700 0.088 0.000 1.036 986 T CA -0.609 61.541 62.100 0.084 0.000 1.044 986 T CB 0.998 69.902 68.868 0.060 0.000 0.993 986 T HN 0.817 nan 8.240 nan 0.000 0.535 987 Q N -0.048 119.783 119.800 0.052 0.000 2.439 987 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 987 Q C 0.993 177.030 176.000 0.062 0.000 0.978 987 Q CA 1.609 57.443 55.803 0.051 0.000 0.897 987 Q CB -0.315 28.447 28.738 0.039 0.000 0.956 987 Q HN 0.727 nan 8.270 nan 0.000 0.483 988 D N 0.202 120.638 120.400 0.059 0.000 2.340 988 D HA 0.086 4.726 4.640 0.000 0.000 0.220 988 D C 0.769 177.106 176.300 0.061 0.000 1.039 988 D CA 0.840 54.870 54.000 0.050 0.000 0.866 988 D CB -0.084 40.741 40.800 0.042 0.000 0.913 988 D HN 0.499 nan 8.370 nan 0.000 0.523 989 G N 0.861 109.715 108.800 0.091 0.000 2.147 989 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 989 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 989 G C 0.027 175.032 174.900 0.174 0.000 1.005 989 G CA 0.067 45.232 45.100 0.108 0.000 0.713 989 G HN 0.438 nan 8.290 nan 0.000 0.515 990 Q N -0.712 119.189 119.800 0.168 0.000 2.290 990 Q HA 0.553 4.894 4.340 0.000 0.000 0.259 990 Q C 0.213 176.281 176.000 0.114 0.000 0.941 990 Q CA -0.718 55.161 55.803 0.126 0.000 0.912 990 Q CB 2.203 30.978 28.738 0.061 0.000 1.244 990 Q HN 0.372 nan 8.270 nan 0.000 0.441 991 L N 5.782 127.037 121.223 0.053 0.000 2.385 991 L HA 0.169 4.509 4.340 0.000 0.000 0.285 991 L C 0.704 177.460 176.870 -0.190 0.000 1.125 991 L CA 0.075 54.767 54.840 -0.247 0.000 0.890 991 L CB 0.106 42.033 42.059 -0.219 0.000 1.251 991 L HN 0.784 nan 8.230 nan 0.000 0.445 992 I N 0.481 120.935 120.570 -0.194 0.000 3.783 992 I HA 0.273 4.443 4.170 0.000 0.000 0.310 992 I C 0.541 176.589 176.117 -0.115 0.000 1.274 992 I CA -0.026 61.207 61.300 -0.112 0.000 1.294 992 I CB 0.487 38.452 38.000 -0.057 0.000 1.051 992 I HN 0.498 nan 8.210 nan 0.000 0.435 993 S N 0.965 116.559 115.700 -0.177 0.000 2.543 993 S HA 0.793 5.263 4.470 0.000 0.000 0.273 993 S C -1.231 173.263 174.600 -0.176 0.000 1.152 993 S CA -0.199 57.924 58.200 -0.128 0.000 0.910 993 S CB 1.757 64.921 63.200 -0.060 0.000 1.105 993 S HN 0.424 nan 8.310 nan 0.000 0.465 994 A N 4.939 127.683 122.820 -0.127 0.000 2.375 994 A HA 0.776 5.096 4.320 0.000 0.000 0.291 994 A C -1.223 176.309 177.584 -0.088 0.000 1.160 994 A CA -0.508 51.451 52.037 -0.130 0.000 0.747 994 A CB 0.520 19.450 19.000 -0.116 0.000 1.170 994 A HN 0.756 nan 8.150 nan 0.000 0.458 995 L N 1.582 122.743 121.223 -0.103 0.000 2.319 995 L HA 0.807 5.148 4.340 0.000 0.000 0.267 995 L C 0.005 176.804 176.870 -0.119 0.000 1.011 995 L CA -0.752 54.041 54.840 -0.079 0.000 0.818 995 L CB 2.261 44.289 42.059 -0.052 0.000 1.316 995 L HN 0.900 nan 8.230 nan 0.000 0.432 996 E N -0.189 119.969 120.200 -0.069 0.000 2.343 996 E HA 0.466 4.816 4.350 0.000 0.000 0.278 996 E C -1.281 175.332 176.600 0.021 0.000 0.910 996 E CA -0.904 55.457 56.400 -0.064 0.000 0.757 996 E CB 1.882 31.566 29.700 -0.027 0.000 1.218 996 E HN 0.525 nan 8.360 nan 0.000 0.435 997 S N 1.644 117.387 115.700 0.071 0.000 2.585 997 S HA 0.077 4.547 4.470 0.000 0.000 0.273 997 S C 0.883 175.581 174.600 0.162 0.000 1.339 997 S CA -0.330 58.010 58.200 0.233 0.000 1.028 997 S CB 1.790 65.233 63.200 0.405 0.000 0.906 997 S HN 0.793 nan 8.310 nan 0.000 0.528 998 K N 0.847 121.346 120.400 0.164 0.000 2.103 998 K HA -0.002 4.318 4.320 0.000 0.000 0.204 998 K C 0.814 177.428 176.600 0.023 0.000 1.052 998 K CA 1.116 57.439 56.287 0.062 0.000 0.945 998 K CB -0.350 32.161 32.500 0.020 0.000 0.722 998 K HN 0.731 nan 8.250 nan 0.000 0.443 999 V N -0.195 119.730 119.914 0.018 0.000 2.997 999 V HA 0.390 4.511 4.120 0.000 0.000 0.311 999 V C -0.469 175.548 176.094 -0.129 0.000 1.066 999 V CA -1.144 61.107 62.300 -0.082 0.000 1.039 999 V CB 1.442 33.176 31.823 -0.148 0.000 1.081 999 V HN -0.031 nan 8.190 nan 0.000 0.467 1000 K N 1.411 121.710 120.400 -0.169 0.000 2.118 1000 K HA 0.506 4.827 4.320 0.000 0.000 0.267 1000 K C -0.642 175.788 176.600 -0.284 0.000 0.991 1000 K CA -0.336 55.871 56.287 -0.134 0.000 0.916 1000 K CB 0.836 33.283 32.500 -0.088 0.000 1.041 1000 K HN 0.886 nan 8.250 nan 0.000 0.455 1001 H N -0.471 118.540 119.070 -0.098 0.000 2.731 1001 H HA 0.425 4.981 4.556 0.000 0.000 0.368 1001 H C -0.238 174.989 175.328 -0.168 0.000 1.168 1001 H CA -0.648 55.288 56.048 -0.186 0.000 1.181 1001 H CB 2.138 31.726 29.762 -0.290 0.000 1.743 1001 H HN 0.717 nan 8.280 nan 0.000 0.547 1002 A N 1.247 124.038 122.820 -0.050 0.000 2.251 1002 A HA 0.117 4.437 4.320 0.000 0.000 0.278 1002 A C 0.354 177.822 177.584 -0.195 0.000 1.206 1002 A CA -0.451 51.507 52.037 -0.132 0.000 0.822 1002 A CB 0.084 18.976 19.000 -0.180 0.000 1.187 1002 A HN 0.782 nan 8.150 nan 0.000 0.504 1003 Q N -0.903 118.743 119.800 -0.256 0.000 2.304 1003 Q HA 0.064 4.404 4.340 0.000 0.000 0.315 1003 Q C -1.094 174.610 176.000 -0.493 0.000 1.075 1003 Q CA 0.255 55.873 55.803 -0.307 0.000 0.988 1003 Q CB -0.030 28.525 28.738 -0.305 0.000 1.146 1003 Q HN 0.650 nan 8.270 nan 0.000 0.383 1004 C N 6.039 125.158 119.300 -0.302 0.000 2.285 1004 C HA 0.272 4.732 4.460 0.000 0.000 0.335 1004 C C 0.979 175.909 174.990 -0.100 0.000 1.267 1004 C CA -0.653 58.195 59.018 -0.283 0.000 1.762 1004 C CB -0.759 26.888 27.740 -0.155 0.000 2.365 1004 C HN 0.974 nan 8.230 nan 0.000 0.527 1005 F N 0.834 120.746 119.950 -0.063 0.000 2.262 1005 F HA 0.096 4.623 4.527 0.000 0.000 0.292 1005 F C 1.258 177.050 175.800 -0.014 0.000 1.081 1005 F CA 0.645 58.627 58.000 -0.031 0.000 1.355 1005 F CB 0.345 39.310 39.000 -0.058 0.000 1.069 1005 F HN 0.507 nan 8.300 nan 0.000 0.506 1006 D N -1.198 119.298 120.400 0.160 0.000 2.653 1006 D HA 0.406 5.046 4.640 0.000 0.000 0.258 1006 D C -1.616 174.716 176.300 0.053 0.000 1.252 1006 D CA -0.321 53.738 54.000 0.099 0.000 0.777 1006 D CB 2.226 43.076 40.800 0.083 0.000 1.339 1006 D HN -0.109 nan 8.370 nan 0.000 0.422 1007 V N -1.530 118.424 119.914 0.067 0.000 3.049 1007 V HA 1.069 5.189 4.120 0.000 0.000 0.309 1007 V C -1.180 174.957 176.094 0.071 0.000 1.148 1007 V CA -0.701 61.642 62.300 0.071 0.000 0.990 1007 V CB 1.312 33.205 31.823 0.116 0.000 1.039 1007 V HN 0.971 nan 8.190 nan 0.000 0.430 1008 A N 2.988 125.856 122.820 0.079 0.000 2.488 1008 A HA 0.844 5.164 4.320 0.000 0.000 0.295 1008 A C -1.424 176.224 177.584 0.107 0.000 1.045 1008 A CA -0.567 51.520 52.037 0.083 0.000 0.703 1008 A CB 1.469 20.519 19.000 0.084 0.000 1.271 1008 A HN 0.978 nan 8.150 nan 0.000 0.400 1009 L N 2.144 123.428 121.223 0.102 0.000 2.375 1009 L HA 0.559 4.899 4.340 0.000 0.000 0.271 1009 L C 0.696 177.662 176.870 0.159 0.000 1.107 1009 L CA 0.460 55.389 54.840 0.147 0.000 0.806 1009 L CB 0.616 42.748 42.059 0.123 0.000 1.146 1009 L HN 0.784 nan 8.230 nan 0.000 0.447 1010 M N 1.353 121.071 119.600 0.198 0.000 2.513 1010 M HA 0.207 4.687 4.480 0.000 0.000 0.291 1010 M C 0.446 176.839 176.300 0.155 0.000 1.190 1010 M CA -0.585 54.811 55.300 0.160 0.000 0.960 1010 M CB 1.143 33.839 32.600 0.161 0.000 1.517 1010 M HN 0.727 nan 8.290 nan 0.000 0.499 1011 D N -0.858 119.611 120.400 0.115 0.000 2.328 1011 D HA -0.059 4.581 4.640 0.000 0.000 0.226 1011 D C 0.116 176.460 176.300 0.075 0.000 1.066 1011 D CA 0.212 54.270 54.000 0.097 0.000 0.861 1011 D CB -0.354 40.491 40.800 0.075 0.000 0.912 1011 D HN 0.521 nan 8.370 nan 0.000 0.521 1012 D N -1.501 118.941 120.400 0.070 0.000 2.538 1012 D HA 0.273 4.913 4.640 0.000 0.000 0.231 1012 D C 1.381 177.653 176.300 -0.046 0.000 1.229 1012 D CA -0.303 53.710 54.000 0.022 0.000 0.828 1012 D CB -0.075 40.744 40.800 0.032 0.000 1.035 1012 D HN 0.147 nan 8.370 nan 0.000 0.495 1013 G N -0.721 108.021 108.800 -0.096 0.000 2.131 1013 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 1013 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 1013 G C 0.100 174.746 174.900 -0.424 0.000 0.990 1013 G CA 0.123 44.929 45.100 -0.490 0.000 0.671 1013 G HN 0.430 nan 8.290 nan 0.000 0.521 1014 S N -1.574 114.174 115.700 0.080 0.000 2.600 1014 S HA 0.825 5.295 4.470 0.000 0.000 0.300 1014 S C -0.516 174.355 174.600 0.452 0.000 1.087 1014 S CA -0.100 58.282 58.200 0.304 0.000 0.965 1014 S CB 2.815 66.184 63.200 0.282 0.000 1.089 1014 S HN 1.258 nan 8.310 nan 0.000 0.496 1015 V N 2.348 122.523 119.914 0.435 0.000 2.760 1015 V HA 0.657 4.777 4.120 0.000 0.000 0.309 1015 V C -1.278 174.975 176.094 0.265 0.000 1.077 1015 V CA -0.491 62.001 62.300 0.320 0.000 0.910 1015 V CB 1.868 33.856 31.823 0.275 0.000 1.008 1015 V HN 0.657 nan 8.190 nan 0.000 0.424 1016 V N 7.405 127.423 119.914 0.174 0.000 2.427 1016 V HA 0.488 4.608 4.120 0.000 0.000 0.286 1016 V C -0.032 176.084 176.094 0.036 0.000 1.034 1016 V CA -0.525 61.835 62.300 0.101 0.000 0.893 1016 V CB 1.494 33.363 31.823 0.077 0.000 0.982 1016 V HN 0.786 nan 8.190 nan 0.000 0.452 1017 L N 4.697 125.891 121.223 -0.048 0.000 2.313 1017 L HA 0.866 5.206 4.340 0.000 0.000 0.283 1017 L C 0.096 176.833 176.870 -0.222 0.000 1.013 1017 L CA -0.486 54.237 54.840 -0.195 0.000 0.816 1017 L CB 1.430 43.178 42.059 -0.518 0.000 1.236 1017 L HN 0.748 nan 8.230 nan 0.000 0.419 1018 A N 3.867 126.570 122.820 -0.194 0.000 2.276 1018 A HA 0.655 4.975 4.320 0.000 0.000 0.316 1018 A C -0.505 176.945 177.584 -0.224 0.000 1.229 1018 A CA -0.333 51.580 52.037 -0.207 0.000 0.851 1018 A CB 1.442 20.385 19.000 -0.095 0.000 1.165 1018 A HN 0.669 nan 8.150 nan 0.000 0.513 1019 S N 0.713 116.242 115.700 -0.286 0.000 2.599 1019 S HA 0.380 4.850 4.470 0.000 0.000 0.294 1019 S C 0.918 175.198 174.600 -0.534 0.000 1.094 1019 S CA -0.606 57.338 58.200 -0.426 0.000 0.931 1019 S CB 1.533 64.600 63.200 -0.222 0.000 1.093 1019 S HN 0.752 nan 8.310 nan 0.000 0.488 1020 K N 0.774 120.656 120.400 -0.865 0.000 2.442 1020 K HA -0.091 4.229 4.320 0.000 0.000 0.198 1020 K C 0.259 176.502 176.600 -0.595 0.000 1.044 1020 K CA 1.552 57.422 56.287 -0.694 0.000 0.948 1020 K CB -0.250 31.852 32.500 -0.663 0.000 0.762 1020 K HN 0.690 nan 8.250 nan 0.000 0.472 1021 D N -0.746 119.368 120.400 -0.478 0.000 2.400 1021 D HA -0.123 4.517 4.640 0.000 0.000 0.243 1021 D C -0.613 175.461 176.300 -0.377 0.000 1.184 1021 D CA -0.303 53.408 54.000 -0.482 0.000 0.853 1021 D CB -0.642 40.068 40.800 -0.151 0.000 0.944 1021 D HN 0.220 nan 8.370 nan 0.000 0.501 1022 Y N -1.411 118.898 120.300 0.014 0.000 3.929 1022 Y HA -0.296 4.254 4.550 0.000 0.000 0.225 1022 Y C 0.170 176.012 175.900 -0.097 0.000 1.200 1022 Y CA 0.288 58.420 58.100 0.053 0.000 1.791 1022 Y CB -2.689 35.894 38.460 0.205 0.000 1.561 1022 Y HN 0.204 nan 8.280 nan 0.000 0.657 1023 R N -0.033 120.330 120.500 -0.229 0.000 2.808 1023 R HA 0.786 5.126 4.340 0.000 0.000 0.272 1023 R C -1.106 174.747 176.300 -0.746 0.000 0.995 1023 R CA -1.200 54.590 56.100 -0.516 0.000 0.917 1023 R CB 1.925 31.831 30.300 -0.657 0.000 1.217 1023 R HN -0.069 nan 8.270 nan 0.000 0.471 1024 L N 2.545 123.106 121.223 -1.102 0.000 2.341 1024 L HA 0.514 4.854 4.340 0.000 0.000 0.278 1024 L C -1.010 175.214 176.870 -1.076 0.000 1.005 1024 L CA -0.562 53.638 54.840 -1.066 0.000 0.818 1024 L CB 1.238 42.370 42.059 -1.545 0.000 1.259 1024 L HN 0.630 nan 8.230 nan 0.000 0.418 1025 Y N 2.809 122.775 120.300 -0.556 0.000 2.446 1025 Y HA 0.565 5.116 4.550 0.000 0.000 0.345 1025 Y C 0.200 175.962 175.900 -0.230 0.000 0.984 1025 Y CA -0.659 57.160 58.100 -0.468 0.000 1.058 1025 Y CB 2.402 40.586 38.460 -0.460 0.000 1.220 1025 Y HN 0.334 nan 8.280 nan 0.000 0.455 1026 I N 3.557 124.083 120.570 -0.073 0.000 2.362 1026 I HA 0.302 4.472 4.170 0.000 0.000 0.289 1026 I C -1.299 174.803 176.117 -0.025 0.000 0.994 1026 I CA -0.777 60.509 61.300 -0.023 0.000 1.158 1026 I CB 0.972 38.877 38.000 -0.159 0.000 1.315 1026 I HN 0.510 nan 8.210 nan 0.000 0.451 1027 Y N 4.966 125.381 120.300 0.192 0.000 2.393 1027 Y HA 0.438 4.988 4.550 0.000 0.000 0.341 1027 Y C 0.281 176.400 175.900 0.364 0.000 0.988 1027 Y CA -0.843 57.448 58.100 0.319 0.000 1.078 1027 Y CB 1.543 40.225 38.460 0.369 0.000 1.203 1027 Y HN 0.343 nan 8.280 nan 0.000 0.453 1028 R N 3.584 124.384 120.500 0.501 0.000 2.242 1028 R HA 0.053 4.394 4.340 0.000 0.000 0.334 1028 R C -0.038 176.421 176.300 0.266 0.000 1.071 1028 R CA -0.125 56.147 56.100 0.286 0.000 0.922 1028 R CB 0.159 30.538 30.300 0.132 0.000 1.023 1028 R HN 0.917 nan 8.270 nan 0.000 0.458 1029 Y N 0.817 121.221 120.300 0.174 0.000 2.510 1029 Y HA 0.199 4.750 4.550 0.000 0.000 0.273 1029 Y C 0.658 176.595 175.900 0.062 0.000 1.119 1029 Y CA -0.395 57.770 58.100 0.109 0.000 1.286 1029 Y CB 0.218 38.725 38.460 0.078 0.000 1.061 1029 Y HN 0.145 nan 8.280 nan 0.000 0.542 1030 V N 4.896 124.603 119.914 -0.345 0.000 2.498 1030 V HA 0.229 4.349 4.120 0.000 0.000 0.279 1030 V C -0.191 175.853 176.094 -0.083 0.000 1.048 1030 V CA -0.577 61.589 62.300 -0.224 0.000 0.967 1030 V CB 0.998 32.608 31.823 -0.356 0.000 0.988 1030 V HN 0.585 nan 8.190 nan 0.000 0.473 1031 Q N 5.441 125.224 119.800 -0.028 0.000 2.252 1031 Q HA 0.645 4.985 4.340 0.000 0.000 0.256 1031 Q C -1.310 174.678 176.000 -0.021 0.000 1.020 1031 Q CA -1.073 54.723 55.803 -0.013 0.000 0.913 1031 Q CB 1.455 30.198 28.738 0.009 0.000 1.286 1031 Q HN 0.535 nan 8.270 nan 0.000 0.480 1032 L N 1.152 122.366 121.223 -0.015 0.000 2.367 1032 L HA 0.420 4.760 4.340 0.000 0.000 0.275 1032 L C 0.089 176.952 176.870 -0.011 0.000 1.129 1032 L CA -0.320 54.510 54.840 -0.016 0.000 0.839 1032 L CB 0.347 42.397 42.059 -0.014 0.000 1.133 1032 L HN 0.725 nan 8.230 nan 0.000 0.453 1033 A N 4.404 127.217 122.820 -0.012 0.000 2.515 1033 A HA 0.457 4.777 4.320 0.000 0.000 0.263 1033 A C -1.809 175.771 177.584 -0.007 0.000 1.096 1033 A CA -0.886 51.146 52.037 -0.009 0.000 0.769 1033 A CB -1.105 17.890 19.000 -0.009 0.000 1.040 1033 A HN 0.641 nan 8.150 nan 0.000 0.505 1034 P HA 0.146 nan 4.420 nan 0.000 0.269 1034 P C 0.051 177.348 177.300 -0.004 0.000 1.205 1034 P CA -0.211 62.887 63.100 -0.005 0.000 0.780 1034 P CB 0.256 31.954 31.700 -0.004 0.000 0.858 1035 V N -0.624 119.287 119.914 -0.004 0.000 2.617 1035 V HA 0.364 4.484 4.120 0.000 0.000 0.304 1035 V C 1.402 177.494 176.094 -0.003 0.000 1.040 1035 V CA 0.467 62.765 62.300 -0.004 0.000 1.149 1035 V CB -0.418 31.403 31.823 -0.003 0.000 0.914 1035 V HN 1.012 nan 8.190 nan 0.000 0.487 1036 G N 2.615 111.413 108.800 -0.003 0.000 2.234 1036 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 1036 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 1036 G C 0.102 175.000 174.900 -0.002 0.000 0.997 1036 G CA 0.312 45.410 45.100 -0.003 0.000 0.623 1036 G HN 1.334 nan 8.290 nan 0.000 0.514 1037 M N 0.000 119.598 119.600 -0.003 0.000 2.572 1037 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1037 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1037 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 1037 M HN 0.000 nan 8.290 nan 0.000 0.411