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 1gkk_1_A DATA FIRST_RESID 803 DATA SEQUENCE SFKYESAVQY RPAPDSYLNP CPQAGRIVKE TYTGINGTKS LNVYLPYGYD DATA SEQUENCE PNKKYNIFYL XHGGGENENT IFSNDVKLQN ILDHAIXNGE LEPLIVVTPT DATA SEQUENCE FNGGNCTAQN FYQEFRQNVI PFVESKYSTY AESTTPQGIA ASRXHRGFGG DATA SEQUENCE FXXGGLTTWY VXVNCLDYVA YFXPLSGDYW YGNSPQDKAN SIAEAINRSG DATA SEQUENCE LSKREYFVFA ATGSEDIAYA NXNPQIEAXK ALPHFDYTSD FSKGNFYFLV DATA SEQUENCE APGATHWWGY VRHYIYDALP YFFHELEHHH HHH 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 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.598 174.600 -0.003 0.000 1.055 803 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 803 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 804 F N 3.936 123.818 119.950 -0.115 0.000 2.629 804 F HA 0.457 4.984 4.527 0.000 0.000 0.377 804 F C 0.129 175.822 175.800 -0.178 0.000 1.101 804 F CA 0.715 58.590 58.000 -0.208 0.000 1.301 804 F CB 0.434 39.199 39.000 -0.391 0.000 1.062 804 F HN 0.413 nan 8.300 nan 0.000 0.583 805 K N 6.530 126.127 120.400 -1.337 0.000 2.482 805 K HA 0.183 4.504 4.320 0.000 0.000 0.251 805 K C -1.362 174.424 176.600 -1.357 0.000 0.936 805 K CA -0.771 54.895 56.287 -1.036 0.000 0.791 805 K CB 1.544 33.772 32.500 -0.453 0.000 1.213 805 K HN 0.500 nan 8.250 nan 0.000 0.428 806 Y N 1.452 121.201 120.300 -0.919 0.000 2.597 806 Y HA 0.001 4.551 4.550 0.000 0.000 0.336 806 Y C 0.988 176.737 175.900 -0.252 0.000 1.216 806 Y CA 0.672 58.438 58.100 -0.557 0.000 1.463 806 Y CB 0.490 38.842 38.460 -0.179 0.000 1.303 806 Y HN 0.408 nan 8.280 nan 0.000 0.576 807 E N 0.017 120.297 120.200 0.134 0.000 2.235 807 E HA 0.261 4.611 4.350 0.000 0.000 0.265 807 E C 0.202 176.819 176.600 0.029 0.000 0.940 807 E CA -0.229 56.211 56.400 0.065 0.000 0.819 807 E CB 1.439 31.174 29.700 0.059 0.000 1.206 807 E HN 0.657 nan 8.360 nan 0.000 0.409 808 S N 0.223 115.901 115.700 -0.035 0.000 2.501 808 S HA 0.160 4.631 4.470 0.000 0.000 0.220 808 S C 0.894 175.379 174.600 -0.192 0.000 0.997 808 S CA 0.086 58.232 58.200 -0.090 0.000 0.919 808 S CB 0.400 63.589 63.200 -0.019 0.000 0.778 808 S HN 0.441 nan 8.310 nan 0.000 0.523 809 A N 1.325 124.051 122.820 -0.157 0.000 3.370 809 A HA 0.627 4.947 4.320 0.000 0.000 0.295 809 A C -0.216 177.316 177.584 -0.086 0.000 1.030 809 A CA -0.487 51.486 52.037 -0.107 0.000 0.883 809 A CB 0.348 19.420 19.000 0.119 0.000 1.191 809 A HN 0.345 nan 8.150 nan 0.000 0.507 810 V N 1.705 121.430 119.914 -0.314 0.000 2.694 810 V HA 0.108 4.229 4.120 0.000 0.000 0.306 810 V C -0.126 176.018 176.094 0.084 0.000 1.054 810 V CA 0.659 62.897 62.300 -0.103 0.000 1.161 810 V CB 0.856 32.569 31.823 -0.182 0.000 0.916 810 V HN 0.753 nan 8.190 nan 0.000 0.490 811 Q N 4.446 124.301 119.800 0.092 0.000 2.215 811 Q HA 0.273 4.613 4.340 0.000 0.000 0.256 811 Q C -0.704 175.385 176.000 0.149 0.000 0.972 811 Q CA -0.660 55.220 55.803 0.129 0.000 0.889 811 Q CB 1.665 30.457 28.738 0.089 0.000 1.281 811 Q HN 0.804 nan 8.270 nan 0.000 0.456 812 Y N 1.675 122.012 120.300 0.062 0.000 2.620 812 Y HA 0.056 4.606 4.550 0.000 0.000 0.330 812 Y C -0.247 175.701 175.900 0.081 0.000 1.186 812 Y CA 0.701 58.851 58.100 0.082 0.000 1.467 812 Y CB 0.428 38.925 38.460 0.062 0.000 1.262 812 Y HN 0.508 nan 8.280 nan 0.000 0.550 813 R N 8.337 128.455 120.500 -0.638 0.000 2.518 813 R HA 0.377 4.717 4.340 0.000 0.000 0.287 813 R C -3.192 172.776 176.300 -0.554 0.000 1.135 813 R CA -1.962 53.824 56.100 -0.524 0.000 0.967 813 R CB 1.551 31.747 30.300 -0.174 0.000 1.212 813 R HN 0.424 nan 8.270 nan 0.000 0.422 814 P HA 0.110 nan 4.420 nan 0.000 0.272 814 P C -0.587 176.505 177.300 -0.347 0.000 1.223 814 P CA -0.226 62.477 63.100 -0.661 0.000 0.784 814 P CB 0.901 32.082 31.700 -0.865 0.000 0.923 815 A N 4.178 126.825 122.820 -0.288 0.000 2.483 815 A HA 0.348 4.668 4.320 0.000 0.000 0.238 815 A C -2.004 175.232 177.584 -0.579 0.000 1.070 815 A CA -0.941 50.599 52.037 -0.828 0.000 0.770 815 A CB -1.575 16.807 19.000 -1.029 0.000 1.008 815 A HN 0.421 nan 8.150 nan 0.000 0.497 816 P HA 0.022 nan 4.420 nan 0.000 0.267 816 P C 0.070 177.221 177.300 -0.248 0.000 1.201 816 P CA -0.096 62.746 63.100 -0.431 0.000 0.775 816 P CB 0.449 31.875 31.700 -0.457 0.000 0.854 817 D N 0.566 120.885 120.400 -0.134 0.000 2.190 817 D HA -0.150 4.490 4.640 0.000 0.000 0.200 817 D C 1.768 178.048 176.300 -0.034 0.000 0.992 817 D CA 1.798 55.762 54.000 -0.060 0.000 0.854 817 D CB -0.497 40.279 40.800 -0.040 0.000 0.936 817 D HN 0.434 nan 8.370 nan 0.000 0.462 818 S N -0.236 115.440 115.700 -0.040 0.000 2.442 818 S HA -0.193 4.277 4.470 0.000 0.000 0.236 818 S C 1.841 176.375 174.600 -0.110 0.000 1.007 818 S CA 0.491 58.659 58.200 -0.053 0.000 0.965 818 S CB -0.578 62.583 63.200 -0.065 0.000 0.773 818 S HN 0.197 nan 8.310 nan 0.000 0.504 819 Y N 1.651 121.750 120.300 -0.334 0.000 2.571 819 Y HA 0.318 4.868 4.550 0.000 0.000 0.294 819 Y C 1.774 177.633 175.900 -0.069 0.000 1.141 819 Y CA -0.476 57.426 58.100 -0.329 0.000 1.308 819 Y CB -0.534 37.755 38.460 -0.286 0.000 1.002 819 Y HN 0.301 nan 8.280 nan 0.000 0.551 820 L N -0.521 120.741 121.223 0.065 0.000 2.558 820 L HA 0.016 4.356 4.340 0.000 0.000 0.225 820 L C 0.187 177.083 176.870 0.044 0.000 1.128 820 L CA 0.137 54.997 54.840 0.033 0.000 0.868 820 L CB -0.264 41.794 42.059 -0.001 0.000 1.006 820 L HN 0.033 nan 8.230 nan 0.000 0.454 821 N N 0.029 118.776 118.700 0.078 0.000 2.492 821 N HA 0.325 5.065 4.740 0.000 0.000 0.289 821 N C -2.461 173.136 175.510 0.144 0.000 1.133 821 N CA -1.801 51.299 53.050 0.082 0.000 0.961 821 N CB 0.738 39.261 38.487 0.059 0.000 1.186 821 N HN -0.267 nan 8.380 nan 0.000 0.493 822 P HA -0.018 nan 4.420 nan 0.000 0.265 822 P C -0.156 177.096 177.300 -0.079 0.000 1.193 822 P CA -0.099 62.980 63.100 -0.034 0.000 0.765 822 P CB 0.415 32.089 31.700 -0.044 0.000 0.823 823 C N 6.088 125.177 119.300 -0.352 0.000 2.365 823 C HA 0.445 4.905 4.460 0.000 0.000 0.351 823 C C -1.041 173.757 174.990 -0.320 0.000 1.240 823 C CA -1.962 56.724 59.018 -0.552 0.000 2.062 823 C CB 0.246 27.291 27.740 -1.159 0.000 2.387 823 C HN 0.556 nan 8.230 nan 0.000 0.537 824 P HA -0.046 nan 4.420 nan 0.000 0.222 824 P C 0.063 177.157 177.300 -0.342 0.000 1.147 824 P CA 1.235 64.205 63.100 -0.216 0.000 0.790 824 P CB -0.000 31.603 31.700 -0.162 0.000 0.780 825 Q N 0.086 119.569 119.800 -0.528 0.000 3.091 825 Q HA 0.441 4.781 4.340 0.000 0.000 0.301 825 Q C -0.345 175.323 176.000 -0.553 0.000 1.337 825 Q CA -0.584 54.595 55.803 -1.040 0.000 1.083 825 Q CB 0.271 28.335 28.738 -1.122 0.000 1.477 825 Q HN 0.089 nan 8.270 nan 0.000 0.537 826 A N 0.752 123.427 122.820 -0.241 0.000 2.362 826 A HA 0.584 4.904 4.320 0.000 0.000 0.276 826 A C 0.668 178.248 177.584 -0.008 0.000 1.153 826 A CA -0.248 51.727 52.037 -0.104 0.000 0.813 826 A CB 0.558 19.495 19.000 -0.105 0.000 1.081 826 A HN 0.556 nan 8.150 nan 0.000 0.507 827 G N 1.126 109.853 108.800 -0.122 0.000 2.544 827 G HA2 0.402 4.362 3.960 0.000 0.000 0.242 827 G HA3 0.402 4.362 3.960 0.000 0.000 0.242 827 G C 0.264 174.919 174.900 -0.410 0.000 1.247 827 G CA -0.487 44.352 45.100 -0.434 0.000 0.840 827 G HN 0.944 nan 8.290 nan 0.000 0.578 828 R N 0.834 121.069 120.500 -0.442 0.000 2.308 828 R HA 0.420 4.761 4.340 0.000 0.000 0.305 828 R C -0.329 175.736 176.300 -0.393 0.000 1.053 828 R CA -0.499 55.404 56.100 -0.329 0.000 0.957 828 R CB 0.466 30.615 30.300 -0.252 0.000 1.022 828 R HN 0.396 nan 8.270 nan 0.000 0.461 829 I N 5.210 125.609 120.570 -0.285 0.000 2.339 829 I HA 0.238 4.408 4.170 0.000 0.000 0.290 829 I C -0.686 175.345 176.117 -0.142 0.000 0.994 829 I CA -0.954 60.190 61.300 -0.260 0.000 1.191 829 I CB 1.907 39.731 38.000 -0.294 0.000 1.343 829 I HN 0.317 nan 8.210 nan 0.000 0.458 830 V N 6.016 125.860 119.914 -0.116 0.000 2.370 830 V HA 0.289 4.409 4.120 0.000 0.000 0.283 830 V C 0.092 176.222 176.094 0.059 0.000 1.023 830 V CA -0.872 61.416 62.300 -0.020 0.000 0.857 830 V CB 1.546 33.373 31.823 0.006 0.000 0.985 830 V HN 0.574 nan 8.190 nan 0.000 0.443 831 K N 4.945 125.393 120.400 0.081 0.000 2.312 831 K HA 0.343 4.663 4.320 0.000 0.000 0.287 831 K C -0.198 176.503 176.600 0.167 0.000 1.062 831 K CA 0.275 56.633 56.287 0.118 0.000 0.934 831 K CB 0.534 33.084 32.500 0.083 0.000 1.027 831 K HN 0.670 nan 8.250 nan 0.000 0.478 832 E N 2.731 123.075 120.200 0.241 0.000 2.277 832 E HA 0.409 4.759 4.350 0.000 0.000 0.266 832 E C -0.762 176.009 176.600 0.284 0.000 0.901 832 E CA -0.826 55.782 56.400 0.347 0.000 0.782 832 E CB 2.104 32.160 29.700 0.593 0.000 1.228 832 E HN 0.642 nan 8.360 nan 0.000 0.424 833 T N 1.856 116.545 114.554 0.224 0.000 2.886 833 T HA 0.566 4.916 4.350 0.000 0.000 0.292 833 T C -1.106 173.529 174.700 -0.109 0.000 1.012 833 T CA -0.717 61.407 62.100 0.039 0.000 0.982 833 T CB 0.541 69.412 68.868 0.006 0.000 1.018 833 T HN 0.434 nan 8.240 nan 0.000 0.451 834 Y N -0.910 119.163 120.300 -0.378 0.000 2.644 834 Y HA 0.834 5.384 4.550 0.000 0.000 0.338 834 Y C -0.811 174.936 175.900 -0.254 0.000 1.119 834 Y CA -1.252 56.510 58.100 -0.563 0.000 1.060 834 Y CB 0.857 38.588 38.460 -1.214 0.000 1.294 834 Y HN 0.420 nan 8.280 nan 0.000 0.472 835 T N 1.504 115.981 114.554 -0.129 0.000 2.824 835 T HA 0.755 5.105 4.350 0.000 0.000 0.282 835 T C -0.081 174.651 174.700 0.055 0.000 0.993 835 T CA -0.121 61.915 62.100 -0.107 0.000 0.967 835 T CB 1.236 70.071 68.868 -0.055 0.000 0.960 835 T HN 1.165 nan 8.240 nan 0.000 0.441 836 G N 0.976 109.803 108.800 0.044 0.000 3.058 836 G HA2 0.525 4.485 3.960 0.000 0.000 0.282 836 G HA3 0.525 4.485 3.960 0.000 0.000 0.282 836 G C 0.925 175.858 174.900 0.055 0.000 1.248 836 G CA -0.800 44.371 45.100 0.119 0.000 0.822 836 G HN 0.792 nan 8.290 nan 0.000 0.579 837 I N -2.040 118.562 120.570 0.053 0.000 2.756 837 I HA 0.048 4.218 4.170 0.000 0.000 0.262 837 I C 0.722 176.851 176.117 0.020 0.000 1.225 837 I CA 1.002 62.316 61.300 0.023 0.000 1.472 837 I CB -0.048 37.954 38.000 0.004 0.000 1.094 837 I HN 0.069 nan 8.210 nan 0.000 0.454 838 N N 1.737 120.459 118.700 0.036 0.000 2.273 838 N HA 0.283 5.023 4.740 0.000 0.000 0.231 838 N C 0.740 176.253 175.510 0.004 0.000 1.134 838 N CA 0.870 53.941 53.050 0.035 0.000 0.856 838 N CB 0.953 39.487 38.487 0.077 0.000 1.068 838 N HN 0.652 nan 8.380 nan 0.000 0.510 839 G N 0.178 108.967 108.800 -0.018 0.000 2.660 839 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 839 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 839 G C -0.558 174.264 174.900 -0.131 0.000 1.345 839 G CA -0.718 44.351 45.100 -0.052 0.000 0.877 839 G HN 0.137 nan 8.290 nan 0.000 0.549 840 T N 1.997 116.465 114.554 -0.143 0.000 2.779 840 T HA 0.546 4.897 4.350 0.000 0.000 0.296 840 T C 0.460 174.994 174.700 -0.278 0.000 0.938 840 T CA 0.536 62.499 62.100 -0.229 0.000 1.119 840 T CB 0.671 69.452 68.868 -0.144 0.000 0.891 840 T HN 0.645 nan 8.240 nan 0.000 0.526 841 K N 1.512 121.598 120.400 -0.524 0.000 2.495 841 K HA 0.697 5.017 4.320 0.000 0.000 0.268 841 K C -0.734 175.607 176.600 -0.432 0.000 1.008 841 K CA -0.880 55.151 56.287 -0.426 0.000 0.882 841 K CB 2.219 34.490 32.500 -0.382 0.000 1.443 841 K HN 0.433 nan 8.250 nan 0.000 0.447 842 S N 0.376 116.015 115.700 -0.101 0.000 2.638 842 S HA 0.765 5.236 4.470 0.000 0.000 0.302 842 S C -1.423 173.325 174.600 0.246 0.000 1.096 842 S CA -0.864 57.385 58.200 0.081 0.000 0.953 842 S CB 1.192 64.424 63.200 0.054 0.000 1.107 842 S HN 0.475 nan 8.310 nan 0.000 0.503 843 L N -0.565 120.832 121.223 0.290 0.000 2.720 843 L HA 0.734 5.074 4.340 0.000 0.000 0.261 843 L C -1.323 175.686 176.870 0.231 0.000 1.046 843 L CA -0.801 54.204 54.840 0.274 0.000 0.886 843 L CB 1.064 43.343 42.059 0.367 0.000 1.493 843 L HN 0.386 nan 8.230 nan 0.000 0.407 844 N N -0.056 118.765 118.700 0.203 0.000 2.361 844 N HA 0.715 5.455 4.740 0.000 0.000 0.302 844 N C -1.424 174.209 175.510 0.204 0.000 1.074 844 N CA -0.396 52.784 53.050 0.217 0.000 0.850 844 N CB 2.832 41.507 38.487 0.312 0.000 1.228 844 N HN 0.533 nan 8.380 nan 0.000 0.491 845 V N 2.789 122.755 119.914 0.087 0.000 2.378 845 V HA 0.188 4.308 4.120 0.000 0.000 0.288 845 V C -0.701 175.296 176.094 -0.162 0.000 1.016 845 V CA -0.842 61.410 62.300 -0.079 0.000 0.840 845 V CB 0.742 32.362 31.823 -0.337 0.000 0.994 845 V HN 0.562 nan 8.190 nan 0.000 0.431 846 Y N 6.369 126.535 120.300 -0.223 0.000 2.365 846 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 846 Y C -0.410 175.252 175.900 -0.398 0.000 1.016 846 Y CA -0.402 57.487 58.100 -0.352 0.000 1.196 846 Y CB 0.746 39.026 38.460 -0.300 0.000 1.167 846 Y HN 0.535 nan 8.280 nan 0.000 0.509 847 L N 9.518 130.217 121.223 -0.874 0.000 2.309 847 L HA 0.509 4.849 4.340 0.000 0.000 0.282 847 L C -2.117 174.173 176.870 -0.966 0.000 1.036 847 L CA -2.292 52.007 54.840 -0.902 0.000 0.806 847 L CB 1.554 43.047 42.059 -0.944 0.000 1.220 847 L HN 0.546 nan 8.230 nan 0.000 0.429 848 P HA -0.046 nan 4.420 nan 0.000 0.274 848 P C -0.981 176.195 177.300 -0.207 0.000 1.237 848 P CA -0.318 62.580 63.100 -0.336 0.000 0.793 848 P CB 0.544 32.205 31.700 -0.065 0.000 0.977 849 Y N 1.224 121.404 120.300 -0.200 0.000 2.620 849 Y HA 0.256 4.806 4.550 0.000 0.000 0.330 849 Y C 1.683 177.551 175.900 -0.055 0.000 1.186 849 Y CA 2.116 60.138 58.100 -0.130 0.000 1.467 849 Y CB -0.406 37.994 38.460 -0.101 0.000 1.262 849 Y HN 0.846 nan 8.280 nan 0.000 0.550 850 G N 3.773 112.262 108.800 -0.518 0.000 2.176 850 G HA2 -0.368 3.592 3.960 0.000 0.000 0.253 850 G HA3 -0.368 3.592 3.960 0.000 0.000 0.253 850 G C -0.104 174.726 174.900 -0.116 0.000 0.979 850 G CA -0.073 44.844 45.100 -0.305 0.000 0.641 850 G HN 0.943 nan 8.290 nan 0.000 0.530 851 Y N 2.160 122.312 120.300 -0.246 0.000 2.944 851 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 851 Y C 0.064 175.901 175.900 -0.105 0.000 1.275 851 Y CA 0.560 58.505 58.100 -0.258 0.000 1.590 851 Y CB 0.587 38.815 38.460 -0.387 0.000 1.218 851 Y HN 0.174 nan 8.280 nan 0.000 0.576 852 D N 8.860 128.928 120.400 -0.552 0.000 2.505 852 D HA 0.288 4.929 4.640 0.000 0.000 0.250 852 D C -2.288 173.667 176.300 -0.576 0.000 1.164 852 D CA -2.416 51.321 54.000 -0.437 0.000 0.870 852 D CB 1.909 42.615 40.800 -0.156 0.000 1.160 852 D HN 0.292 nan 8.370 nan 0.000 0.549 853 P HA -0.025 nan 4.420 nan 0.000 0.234 853 P C 0.700 177.894 177.300 -0.177 0.000 1.167 853 P CA 0.517 63.394 63.100 -0.371 0.000 0.763 853 P CB 0.150 31.743 31.700 -0.178 0.000 0.835 854 N N -0.346 118.250 118.700 -0.173 0.000 2.268 854 N HA 0.032 4.772 4.740 0.000 0.000 0.204 854 N C 0.135 175.552 175.510 -0.155 0.000 1.124 854 N CA 0.008 52.976 53.050 -0.135 0.000 0.838 854 N CB 0.268 38.687 38.487 -0.112 0.000 0.994 854 N HN 0.144 nan 8.380 nan 0.000 0.489 855 K N 0.526 120.819 120.400 -0.178 0.000 2.211 855 K HA 0.392 4.712 4.320 0.000 0.000 0.237 855 K C -0.652 175.727 176.600 -0.369 0.000 1.002 855 K CA -0.536 55.585 56.287 -0.277 0.000 0.885 855 K CB 1.735 34.044 32.500 -0.318 0.000 1.136 855 K HN -0.083 nan 8.250 nan 0.000 0.448 856 K N 1.528 121.567 120.400 -0.602 0.000 2.244 856 K HA 0.346 4.666 4.320 0.000 0.000 0.260 856 K C -1.322 174.763 176.600 -0.859 0.000 0.951 856 K CA -0.618 55.214 56.287 -0.759 0.000 0.826 856 K CB 1.131 32.862 32.500 -1.282 0.000 1.108 856 K HN 0.370 nan 8.250 nan 0.000 0.433 857 Y N 0.755 120.925 120.300 -0.217 0.000 2.429 857 Y HA 0.246 4.796 4.550 0.000 0.000 0.342 857 Y C 0.543 176.530 175.900 0.145 0.000 1.004 857 Y CA -1.068 57.058 58.100 0.043 0.000 1.075 857 Y CB 1.323 39.837 38.460 0.089 0.000 1.214 857 Y HN 0.503 nan 8.280 nan 0.000 0.455 858 N N 2.249 121.118 118.700 0.281 0.000 2.415 858 N HA 0.247 4.987 4.740 0.000 0.000 0.248 858 N C -1.057 174.402 175.510 -0.085 0.000 1.271 858 N CA 0.151 53.163 53.050 -0.064 0.000 0.913 858 N CB 1.071 39.177 38.487 -0.634 0.000 1.129 858 N HN 0.678 nan 8.380 nan 0.000 0.444 859 I N 0.903 121.374 120.570 -0.165 0.000 2.569 859 I HA 0.372 4.542 4.170 0.000 0.000 0.290 859 I C -1.709 174.529 176.117 0.202 0.000 1.088 859 I CA -0.801 60.499 61.300 -0.000 0.000 1.047 859 I CB 1.287 39.293 38.000 0.010 0.000 1.237 859 I HN 0.267 nan 8.210 nan 0.000 0.421 860 F N 8.044 128.008 119.950 0.023 0.000 2.507 860 F HA 0.546 5.073 4.527 0.000 0.000 0.328 860 F C -1.698 174.084 175.800 -0.030 0.000 1.136 860 F CA -0.663 57.452 58.000 0.191 0.000 0.930 860 F CB 1.004 40.173 39.000 0.282 0.000 1.166 860 F HN 0.272 nan 8.300 nan 0.000 0.436 861 Y N 6.729 126.815 120.300 -0.357 0.000 2.320 861 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 861 Y C -0.397 174.755 175.900 -1.247 0.000 1.055 861 Y CA -0.523 57.234 58.100 -0.570 0.000 1.143 861 Y CB 1.564 39.843 38.460 -0.302 0.000 1.193 861 Y HN 0.678 nan 8.280 nan 0.000 0.477 865 G N -0.880 108.289 108.800 0.615 0.000 2.557 865 G HA2 0.510 4.471 3.960 0.000 0.000 0.302 865 G HA3 0.510 4.471 3.960 0.000 0.000 0.302 865 G C 0.170 175.377 174.900 0.511 0.000 1.311 865 G CA -0.741 44.603 45.100 0.407 0.000 1.030 865 G HN 0.894 nan 8.290 nan 0.000 0.509 866 G N -1.911 107.104 108.800 0.359 0.000 2.380 866 G HA2 0.489 4.449 3.960 0.000 0.000 0.242 866 G HA3 0.489 4.449 3.960 0.000 0.000 0.242 866 G C 1.247 176.308 174.900 0.269 0.000 1.298 866 G CA 0.840 46.152 45.100 0.354 0.000 0.878 866 G HN 1.975 nan 8.290 nan 0.000 0.542 867 G N 1.282 110.217 108.800 0.225 0.000 2.184 867 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 867 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 867 G C 0.365 175.282 174.900 0.028 0.000 0.975 867 G CA 0.883 46.056 45.100 0.122 0.000 0.642 867 G HN 0.777 nan 8.290 nan 0.000 0.536 868 E N 0.037 120.211 120.200 -0.044 0.000 2.601 868 E HA 0.619 4.969 4.350 0.000 0.000 0.250 868 E C 0.385 176.470 176.600 -0.859 0.000 1.099 868 E CA -0.256 55.971 56.400 -0.289 0.000 0.968 868 E CB 0.674 30.338 29.700 -0.060 0.000 1.290 868 E HN 0.540 nan 8.360 nan 0.000 0.505 869 N N -1.511 116.623 118.700 -0.943 0.000 3.277 869 N HA -0.025 4.715 4.740 0.000 0.000 0.278 869 N C 0.109 175.342 175.510 -0.461 0.000 1.544 869 N CA -0.675 51.886 53.050 -0.815 0.000 0.869 869 N CB 0.294 38.572 38.487 -0.348 0.000 1.584 869 N HN 0.401 nan 8.380 nan 0.000 0.564 870 E N -0.355 119.736 120.200 -0.181 0.000 2.401 870 E HA -0.155 4.195 4.350 0.000 0.000 0.199 870 E C -0.279 176.271 176.600 -0.083 0.000 1.023 870 E CA 1.081 57.455 56.400 -0.042 0.000 0.859 870 E CB -0.498 29.224 29.700 0.037 0.000 0.780 870 E HN 0.570 nan 8.360 nan 0.000 0.523 871 N N 0.516 119.149 118.700 -0.112 0.000 2.325 871 N HA 0.021 4.761 4.740 0.000 0.000 0.182 871 N C 1.256 176.675 175.510 -0.152 0.000 1.088 871 N CA 0.697 53.696 53.050 -0.085 0.000 0.879 871 N CB 0.216 38.674 38.487 -0.049 0.000 0.983 871 N HN 0.140 nan 8.380 nan 0.000 0.471 872 T N 1.998 116.418 114.554 -0.223 0.000 2.684 872 T HA -0.008 4.343 4.350 0.000 0.000 0.267 872 T C 2.054 176.498 174.700 -0.427 0.000 1.036 872 T CA 0.797 62.734 62.100 -0.272 0.000 1.148 872 T CB -0.085 68.635 68.868 -0.246 0.000 0.863 872 T HN 0.179 nan 8.240 nan 0.000 0.436 873 I N -0.060 120.158 120.570 -0.586 0.000 2.454 873 I HA -0.094 4.077 4.170 0.000 0.000 0.254 873 I C 1.160 176.919 176.117 -0.597 0.000 1.156 873 I CA 1.137 61.927 61.300 -0.851 0.000 1.433 873 I CB -0.161 37.265 38.000 -0.956 0.000 1.082 873 I HN 0.177 nan 8.210 nan 0.000 0.432 874 F N 0.333 120.128 119.950 -0.259 0.000 2.664 874 F HA 0.170 4.697 4.527 0.000 0.000 0.303 874 F C 1.587 177.293 175.800 -0.156 0.000 1.092 874 F CA -0.833 57.056 58.000 -0.185 0.000 1.305 874 F CB -0.828 38.101 39.000 -0.118 0.000 1.054 874 F HN -0.076 nan 8.300 nan 0.000 0.565 875 S N -0.445 115.223 115.700 -0.053 0.000 2.655 875 S HA 0.122 4.592 4.470 0.000 0.000 0.265 875 S C 1.218 175.780 174.600 -0.064 0.000 1.240 875 S CA -0.520 57.646 58.200 -0.056 0.000 0.986 875 S CB 0.691 63.838 63.200 -0.088 0.000 0.985 875 S HN 0.145 nan 8.310 nan 0.000 0.562 876 N N 1.019 119.695 118.700 -0.040 0.000 2.519 876 N HA -0.036 4.704 4.740 0.000 0.000 0.186 876 N C 0.502 175.991 175.510 -0.034 0.000 1.062 876 N CA 0.745 53.776 53.050 -0.031 0.000 0.910 876 N CB -0.475 38.005 38.487 -0.012 0.000 0.958 876 N HN 0.589 nan 8.380 nan 0.000 0.445 877 D N -0.854 119.515 120.400 -0.051 0.000 2.347 877 D HA 0.033 4.673 4.640 0.000 0.000 0.215 877 D C 1.442 177.677 176.300 -0.108 0.000 0.976 877 D CA 0.400 54.385 54.000 -0.025 0.000 0.884 877 D CB 0.688 41.490 40.800 0.004 0.000 0.915 877 D HN 0.102 nan 8.370 nan 0.000 0.526 878 V N -0.580 119.206 119.914 -0.213 0.000 3.177 878 V HA 0.061 4.181 4.120 0.000 0.000 0.219 878 V C 0.488 176.429 176.094 -0.255 0.000 1.344 878 V CA -0.354 61.740 62.300 -0.344 0.000 1.324 878 V CB 0.514 31.932 31.823 -0.676 0.000 1.165 878 V HN -0.015 nan 8.190 nan 0.000 0.510 879 K N 0.101 120.394 120.400 -0.177 0.000 3.117 879 K HA -0.244 4.076 4.320 0.000 0.000 0.269 879 K C 0.850 177.397 176.600 -0.088 0.000 1.098 879 K CA 0.635 56.866 56.287 -0.093 0.000 0.785 879 K CB -1.558 30.895 32.500 -0.078 0.000 1.242 879 K HN 0.351 nan 8.250 nan 0.000 0.491 880 L N 1.862 123.025 121.223 -0.101 0.000 2.127 880 L HA -0.235 4.106 4.340 0.000 0.000 0.211 880 L C 2.782 179.632 176.870 -0.033 0.000 1.089 880 L CA 2.193 56.981 54.840 -0.086 0.000 0.757 880 L CB -0.269 41.708 42.059 -0.137 0.000 0.899 880 L HN 0.414 nan 8.230 nan 0.000 0.434 881 Q N -1.033 118.782 119.800 0.026 0.000 2.181 881 Q HA -0.237 4.103 4.340 0.000 0.000 0.205 881 Q C 1.510 177.447 176.000 -0.105 0.000 0.980 881 Q CA 1.861 57.572 55.803 -0.153 0.000 0.862 881 Q CB -0.908 27.690 28.738 -0.233 0.000 0.905 881 Q HN 0.548 nan 8.270 nan 0.000 0.429 882 N N 1.245 119.905 118.700 -0.066 0.000 2.142 882 N HA -0.002 4.738 4.740 0.000 0.000 0.186 882 N C 2.068 177.581 175.510 0.005 0.000 1.023 882 N CA 1.211 54.233 53.050 -0.047 0.000 0.852 882 N CB -0.297 38.198 38.487 0.013 0.000 0.998 882 N HN 0.312 nan 8.380 nan 0.000 0.424 883 I N 1.012 121.585 120.570 0.006 0.000 2.179 883 I HA -0.241 3.929 4.170 0.000 0.000 0.242 883 I C 2.036 178.174 176.117 0.035 0.000 1.088 883 I CA 0.846 62.174 61.300 0.048 0.000 1.357 883 I CB -0.286 37.707 38.000 -0.011 0.000 1.051 883 I HN 0.051 nan 8.210 nan 0.000 0.409 884 L N 0.224 121.413 121.223 -0.056 0.000 2.013 884 L HA -0.277 4.063 4.340 0.000 0.000 0.212 884 L C 2.260 179.120 176.870 -0.016 0.000 1.073 884 L CA 1.416 56.198 54.840 -0.096 0.000 0.753 884 L CB -0.837 40.961 42.059 -0.435 0.000 0.890 884 L HN 0.282 nan 8.230 nan 0.000 0.432 885 D N -1.068 119.303 120.400 -0.049 0.000 2.084 885 D HA -0.188 4.452 4.640 0.000 0.000 0.194 885 D C 2.193 178.367 176.300 -0.209 0.000 0.990 885 D CA 1.308 55.247 54.000 -0.102 0.000 0.826 885 D CB -0.348 40.308 40.800 -0.239 0.000 0.971 885 D HN 0.365 nan 8.370 nan 0.000 0.453 886 H N 0.395 119.310 119.070 -0.259 0.000 2.353 886 H HA 0.011 4.567 4.556 0.000 0.000 0.300 886 H C 2.056 177.159 175.328 -0.375 0.000 1.090 886 H CA 1.319 57.069 56.048 -0.497 0.000 1.327 886 H CB -0.216 28.909 29.762 -1.063 0.000 1.383 886 H HN 0.099 nan 8.280 nan 0.000 0.508 887 A N 1.327 124.131 122.820 -0.028 0.000 1.898 887 A HA -0.035 4.285 4.320 0.000 0.000 0.216 887 A C 1.789 179.430 177.584 0.094 0.000 1.181 887 A CA 0.405 52.547 52.037 0.175 0.000 0.620 887 A CB -0.586 18.611 19.000 0.329 0.000 0.819 887 A HN 0.165 nan 8.150 nan 0.000 0.442 891 G N 1.529 110.357 108.800 0.047 0.000 2.159 891 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 891 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 891 G C 0.521 175.448 174.900 0.046 0.000 0.977 891 G CA 0.772 45.893 45.100 0.036 0.000 0.652 891 G HN 0.472 nan 8.290 nan 0.000 0.531 892 E N -1.315 118.931 120.200 0.077 0.000 2.285 892 E HA 0.248 4.598 4.350 0.000 0.000 0.194 892 E C 0.706 177.309 176.600 0.006 0.000 0.997 892 E CA 0.656 57.103 56.400 0.078 0.000 0.845 892 E CB 0.366 30.163 29.700 0.162 0.000 0.782 892 E HN 0.449 nan 8.360 nan 0.000 0.491 893 L N 1.236 122.469 121.223 0.016 0.000 2.438 893 L HA 0.267 4.607 4.340 0.000 0.000 0.270 893 L C -1.101 175.785 176.870 0.025 0.000 0.972 893 L CA -0.602 54.224 54.840 -0.022 0.000 0.831 893 L CB 1.959 44.020 42.059 0.003 0.000 1.273 893 L HN -0.215 nan 8.230 nan 0.000 0.405 894 E N 5.943 126.163 120.200 0.033 0.000 2.373 894 E HA 0.229 4.579 4.350 0.000 0.000 0.267 894 E C -2.202 174.476 176.600 0.130 0.000 1.032 894 E CA -1.561 54.890 56.400 0.086 0.000 0.889 894 E CB 0.248 30.029 29.700 0.133 0.000 0.984 894 E HN 0.443 nan 8.360 nan 0.000 0.425 895 P HA -0.025 nan 4.420 nan 0.000 0.265 895 P C -0.598 176.892 177.300 0.318 0.000 1.193 895 P CA 0.575 63.820 63.100 0.242 0.000 0.765 895 P CB 0.334 32.214 31.700 0.300 0.000 0.823 896 L N 0.401 121.782 121.223 0.262 0.000 2.600 896 L HA 0.613 4.953 4.340 0.000 0.000 0.257 896 L C -1.091 175.864 176.870 0.142 0.000 1.048 896 L CA -1.427 53.556 54.840 0.238 0.000 0.869 896 L CB 1.422 43.583 42.059 0.170 0.000 1.482 896 L HN 0.062 nan 8.230 nan 0.000 0.408 897 I N 1.671 122.284 120.570 0.072 0.000 2.396 897 I HA 0.507 4.677 4.170 0.000 0.000 0.292 897 I C -0.631 175.523 176.117 0.062 0.000 0.999 897 I CA -0.833 60.450 61.300 -0.028 0.000 1.310 897 I CB 1.854 39.764 38.000 -0.151 0.000 1.404 897 I HN 0.289 nan 8.210 nan 0.000 0.496 898 V N 7.088 127.076 119.914 0.123 0.000 2.444 898 V HA 0.398 4.519 4.120 0.000 0.000 0.294 898 V C -0.214 175.923 176.094 0.072 0.000 1.022 898 V CA -0.651 61.729 62.300 0.134 0.000 0.850 898 V CB 1.998 33.938 31.823 0.195 0.000 0.992 898 V HN 0.381 nan 8.190 nan 0.000 0.426 899 V N 3.781 123.638 119.914 -0.095 0.000 2.459 899 V HA 0.594 4.715 4.120 0.000 0.000 0.295 899 V C 0.271 176.343 176.094 -0.037 0.000 1.029 899 V CA -0.459 61.812 62.300 -0.047 0.000 0.874 899 V CB 2.263 34.002 31.823 -0.140 0.000 0.985 899 V HN 0.989 nan 8.190 nan 0.000 0.438 900 T N 3.303 117.864 114.554 0.011 0.000 2.963 900 T HA 0.535 4.885 4.350 0.000 0.000 0.343 900 T C -2.450 172.270 174.700 0.033 0.000 1.146 900 T CA -1.715 60.327 62.100 -0.097 0.000 1.016 900 T CB 1.618 70.286 68.868 -0.334 0.000 1.046 900 T HN 0.478 nan 8.240 nan 0.000 0.496 901 P HA 0.588 nan 4.420 nan 0.000 0.317 901 P C -0.436 176.878 177.300 0.023 0.000 1.307 901 P CA -0.327 62.867 63.100 0.158 0.000 0.749 901 P CB 1.260 33.151 31.700 0.319 0.000 1.377 902 T N -1.329 113.243 114.554 0.029 0.000 2.916 902 T HA 0.523 4.874 4.350 0.000 0.000 0.305 902 T C -0.117 174.509 174.700 -0.123 0.000 1.119 902 T CA -0.526 61.549 62.100 -0.041 0.000 1.008 902 T CB 0.309 69.237 68.868 0.099 0.000 1.129 902 T HN 0.247 nan 8.240 nan 0.000 0.480 903 F N 1.531 121.408 119.950 -0.122 0.000 2.732 903 F HA 0.544 5.071 4.527 0.000 0.000 0.303 903 F C 0.495 176.364 175.800 0.116 0.000 1.110 903 F CA -1.257 56.724 58.000 -0.031 0.000 1.355 903 F CB -0.768 38.154 39.000 -0.131 0.000 1.081 903 F HN 0.229 nan 8.300 nan 0.000 0.565 904 N N 1.511 120.341 118.700 0.216 0.000 2.445 904 N HA 0.496 5.237 4.740 0.000 0.000 0.264 904 N C 0.405 176.009 175.510 0.157 0.000 1.227 904 N CA 0.830 53.998 53.050 0.196 0.000 0.963 904 N CB 0.841 39.370 38.487 0.069 0.000 1.188 904 N HN 0.469 nan 8.380 nan 0.000 0.491 905 G N -1.295 107.575 108.800 0.116 0.000 3.067 905 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 905 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 905 G C 0.350 175.294 174.900 0.073 0.000 1.119 905 G CA 0.043 45.187 45.100 0.073 0.000 0.790 905 G HN 0.982 nan 8.290 nan 0.000 0.605 906 G N 1.934 110.761 108.800 0.044 0.000 2.611 906 G HA2 -0.286 3.674 3.960 0.000 0.000 0.301 906 G HA3 -0.286 3.674 3.960 0.000 0.000 0.301 906 G C 0.981 175.909 174.900 0.046 0.000 1.233 906 G CA 1.007 46.129 45.100 0.036 0.000 0.993 906 G HN 1.764 nan 8.290 nan 0.000 0.553 907 N N 0.023 118.748 118.700 0.041 0.000 2.398 907 N HA 0.137 4.877 4.740 0.000 0.000 0.188 907 N C 0.738 176.278 175.510 0.049 0.000 1.122 907 N CA 0.578 53.650 53.050 0.036 0.000 0.866 907 N CB -0.316 38.182 38.487 0.018 0.000 0.970 907 N HN 0.662 nan 8.380 nan 0.000 0.462 908 C N 1.505 120.859 119.300 0.089 0.000 2.644 908 C HA 0.445 4.905 4.460 0.000 0.000 0.417 908 C C 0.961 176.029 174.990 0.131 0.000 1.304 908 C CA 0.008 59.108 59.018 0.136 0.000 2.035 908 C CB -0.726 27.157 27.740 0.239 0.000 2.673 908 C HN 0.558 nan 8.230 nan 0.000 0.602 909 T N 1.715 116.320 114.554 0.084 0.000 2.865 909 T HA 0.618 4.969 4.350 0.000 0.000 0.294 909 T C 0.650 175.254 174.700 -0.160 0.000 1.119 909 T CA -0.109 61.966 62.100 -0.042 0.000 1.007 909 T CB 1.394 70.195 68.868 -0.113 0.000 1.225 909 T HN 0.894 nan 8.240 nan 0.000 0.515 910 A N 0.495 122.940 122.820 -0.625 0.000 1.978 910 A HA -0.124 4.196 4.320 0.000 0.000 0.220 910 A C 2.342 179.740 177.584 -0.309 0.000 1.170 910 A CA 2.141 53.723 52.037 -0.758 0.000 0.636 910 A CB -1.151 17.157 19.000 -1.154 0.000 0.810 910 A HN 1.001 nan 8.150 nan 0.000 0.448 911 Q N 0.313 119.902 119.800 -0.352 0.000 2.123 911 Q HA -0.153 4.187 4.340 0.000 0.000 0.199 911 Q C 1.285 177.149 176.000 -0.226 0.000 0.966 911 Q CA 1.629 57.133 55.803 -0.499 0.000 0.845 911 Q CB -0.423 27.956 28.738 -0.598 0.000 0.907 911 Q HN 0.670 nan 8.270 nan 0.000 0.439 912 N N -0.386 118.239 118.700 -0.125 0.000 2.236 912 N HA -0.056 4.684 4.740 0.000 0.000 0.196 912 N C 0.962 176.335 175.510 -0.227 0.000 1.114 912 N CA -0.175 52.760 53.050 -0.192 0.000 0.859 912 N CB -0.421 37.966 38.487 -0.168 0.000 0.982 912 N HN 0.313 nan 8.380 nan 0.000 0.493 913 F N 2.029 121.917 119.950 -0.103 0.000 2.202 913 F HA -0.212 4.315 4.527 0.000 0.000 0.301 913 F C 1.866 177.672 175.800 0.009 0.000 1.082 913 F CA 1.350 59.351 58.000 0.002 0.000 1.313 913 F CB -0.469 38.606 39.000 0.125 0.000 1.024 913 F HN 0.164 nan 8.300 nan 0.000 0.495 914 Y N -0.234 120.049 120.300 -0.030 0.000 2.241 914 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 914 Y C 2.277 178.135 175.900 -0.070 0.000 1.166 914 Y CA 1.452 59.514 58.100 -0.064 0.000 1.203 914 Y CB -1.587 36.880 38.460 0.013 0.000 0.977 914 Y HN 0.199 nan 8.280 nan 0.000 0.529 915 Q N 1.100 120.506 119.800 -0.658 0.000 2.079 915 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 915 Q C 2.355 178.228 176.000 -0.211 0.000 0.974 915 Q CA 2.124 57.706 55.803 -0.367 0.000 0.840 915 Q CB -0.435 28.039 28.738 -0.439 0.000 0.898 915 Q HN 0.766 nan 8.270 nan 0.000 0.430 916 E N -1.212 118.821 120.200 -0.279 0.000 2.110 916 E HA -0.182 4.168 4.350 0.000 0.000 0.193 916 E C 1.704 178.160 176.600 -0.240 0.000 0.988 916 E CA 0.861 57.138 56.400 -0.206 0.000 0.804 916 E CB -0.264 29.340 29.700 -0.160 0.000 0.745 916 E HN 0.396 nan 8.360 nan 0.000 0.458 917 F N 1.853 121.408 119.950 -0.659 0.000 2.095 917 F HA -0.181 4.346 4.527 0.000 0.000 0.298 917 F C 2.225 177.939 175.800 -0.144 0.000 1.104 917 F CA 1.751 59.473 58.000 -0.463 0.000 1.232 917 F CB -0.201 38.511 39.000 -0.480 0.000 0.987 917 F HN -0.103 nan 8.300 nan 0.000 0.475 918 R N -0.225 120.181 120.500 -0.157 0.000 2.070 918 R HA -0.161 4.179 4.340 0.000 0.000 0.233 918 R C 2.317 178.607 176.300 -0.015 0.000 1.137 918 R CA 2.017 58.089 56.100 -0.046 0.000 0.945 918 R CB -0.573 29.759 30.300 0.054 0.000 0.845 918 R HN 0.453 nan 8.270 nan 0.000 0.430 919 Q N -0.586 119.196 119.800 -0.030 0.000 2.163 919 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 919 Q C 1.123 177.120 176.000 -0.005 0.000 0.954 919 Q CA 1.268 57.071 55.803 -0.000 0.000 0.851 919 Q CB 0.236 28.974 28.738 0.001 0.000 0.928 919 Q HN 0.447 nan 8.270 nan 0.000 0.459 920 N N -1.253 117.432 118.700 -0.025 0.000 2.672 920 N HA 0.005 4.745 4.740 0.000 0.000 0.229 920 N C 1.622 177.088 175.510 -0.072 0.000 1.043 920 N CA 0.212 53.266 53.050 0.007 0.000 0.932 920 N CB 0.459 39.002 38.487 0.092 0.000 1.500 920 N HN -0.144 nan 8.380 nan 0.000 0.445 921 V N 1.850 121.684 119.914 -0.133 0.000 2.270 921 V HA -0.153 3.967 4.120 0.000 0.000 0.245 921 V C 2.102 178.192 176.094 -0.006 0.000 1.043 921 V CA 1.484 63.712 62.300 -0.120 0.000 1.014 921 V CB -0.502 31.376 31.823 0.091 0.000 0.645 921 V HN 0.258 nan 8.190 nan 0.000 0.447 922 I N 0.110 120.567 120.570 -0.188 0.000 2.127 922 I HA -0.173 3.997 4.170 0.000 0.000 0.241 922 I C -0.191 175.914 176.117 -0.019 0.000 1.075 922 I CA 1.872 63.085 61.300 -0.146 0.000 1.334 922 I CB -1.401 36.357 38.000 -0.403 0.000 1.040 922 I HN 0.364 nan 8.210 nan 0.000 0.405 923 P HA -0.180 nan 4.420 nan 0.000 0.217 923 P C 1.646 178.984 177.300 0.063 0.000 1.150 923 P CA 1.307 64.412 63.100 0.008 0.000 0.832 923 P CB -0.087 31.622 31.700 0.016 0.000 0.787 924 F N 0.400 120.321 119.950 -0.048 0.000 2.075 924 F HA -0.182 4.345 4.527 0.000 0.000 0.297 924 F C 1.954 177.763 175.800 0.015 0.000 1.113 924 F CA 1.536 59.517 58.000 -0.032 0.000 1.218 924 F CB -0.945 37.993 39.000 -0.104 0.000 0.984 924 F HN -0.314 nan 8.300 nan 0.000 0.472 925 V N 0.535 120.466 119.914 0.028 0.000 2.358 925 V HA -0.247 3.873 4.120 0.000 0.000 0.246 925 V C 1.993 178.104 176.094 0.028 0.000 1.047 925 V CA 2.270 64.587 62.300 0.028 0.000 1.035 925 V CB -0.672 31.324 31.823 0.288 0.000 0.658 925 V HN 0.357 nan 8.190 nan 0.000 0.452 926 E N 0.258 120.491 120.200 0.056 0.000 2.489 926 E HA -0.038 4.312 4.350 0.000 0.000 0.193 926 E C 2.076 178.666 176.600 -0.017 0.000 1.057 926 E CA 0.875 57.311 56.400 0.060 0.000 0.866 926 E CB 0.047 29.803 29.700 0.093 0.000 0.916 926 E HN 0.720 nan 8.360 nan 0.000 0.500 927 S N 0.428 116.077 115.700 -0.085 0.000 2.503 927 S HA 0.026 4.496 4.470 0.000 0.000 0.217 927 S C 1.811 176.292 174.600 -0.197 0.000 0.999 927 S CA 0.237 58.371 58.200 -0.109 0.000 0.914 927 S CB 0.244 63.395 63.200 -0.082 0.000 0.782 927 S HN 0.047 nan 8.310 nan 0.000 0.520 928 K N -0.720 119.481 120.400 -0.331 0.000 2.276 928 K HA 0.228 4.548 4.320 0.000 0.000 0.198 928 K C -0.713 175.489 176.600 -0.663 0.000 1.052 928 K CA 0.246 56.189 56.287 -0.573 0.000 0.984 928 K CB 0.238 32.203 32.500 -0.891 0.000 0.836 928 K HN 0.382 nan 8.250 nan 0.000 0.490 929 Y N -0.049 120.205 120.300 -0.077 0.000 2.562 929 Y HA 0.326 4.876 4.550 0.000 0.000 0.343 929 Y C -0.307 175.632 175.900 0.066 0.000 1.025 929 Y CA -1.197 56.904 58.100 0.003 0.000 1.082 929 Y CB 2.180 40.574 38.460 -0.110 0.000 1.264 929 Y HN -0.256 nan 8.280 nan 0.000 0.478 930 S N 1.616 117.534 115.700 0.364 0.000 2.485 930 S HA 0.298 4.768 4.470 0.000 0.000 0.312 930 S C 0.216 174.943 174.600 0.212 0.000 1.102 930 S CA -0.581 57.752 58.200 0.221 0.000 1.066 930 S CB -0.487 62.827 63.200 0.191 0.000 1.102 930 S HN 0.736 nan 8.310 nan 0.000 0.519 931 T N 0.344 114.960 114.554 0.104 0.000 2.864 931 T HA 0.420 4.770 4.350 0.000 0.000 0.276 931 T C 0.553 175.206 174.700 -0.077 0.000 1.006 931 T CA -0.582 61.568 62.100 0.082 0.000 0.970 931 T CB 0.172 69.133 68.868 0.156 0.000 1.420 931 T HN 0.371 nan 8.240 nan 0.000 0.601 932 Y N 0.380 120.678 120.300 -0.004 0.000 2.529 932 Y HA 0.456 5.006 4.550 0.000 0.000 0.290 932 Y C 1.715 177.610 175.900 -0.007 0.000 1.177 932 Y CA 0.062 58.114 58.100 -0.080 0.000 1.305 932 Y CB -0.417 37.905 38.460 -0.230 0.000 1.047 932 Y HN 0.747 nan 8.280 nan 0.000 0.522 933 A N 0.686 123.583 122.820 0.130 0.000 2.395 933 A HA 0.096 4.416 4.320 0.000 0.000 0.286 933 A C 1.054 178.652 177.584 0.024 0.000 1.193 933 A CA -0.299 51.784 52.037 0.077 0.000 0.852 933 A CB 0.058 19.091 19.000 0.054 0.000 1.118 933 A HN 0.553 nan 8.150 nan 0.000 0.524 934 E N 1.486 121.696 120.200 0.017 0.000 2.152 934 E HA -0.049 4.301 4.350 0.000 0.000 0.192 934 E C 0.776 177.369 176.600 -0.012 0.000 0.983 934 E CA 1.227 57.621 56.400 -0.009 0.000 0.818 934 E CB 0.049 29.745 29.700 -0.007 0.000 0.758 934 E HN 0.813 nan 8.360 nan 0.000 0.467 935 S N -1.095 114.601 115.700 -0.006 0.000 2.638 935 S HA 0.271 4.741 4.470 0.000 0.000 0.274 935 S C 0.123 174.710 174.600 -0.021 0.000 1.157 935 S CA -0.609 57.583 58.200 -0.013 0.000 0.826 935 S CB 1.646 64.840 63.200 -0.009 0.000 1.139 935 S HN 0.005 nan 8.310 nan 0.000 0.474 936 T N -1.253 113.285 114.554 -0.026 0.000 3.248 936 T HA 0.353 4.703 4.350 0.000 0.000 0.271 936 T C 0.731 175.405 174.700 -0.043 0.000 1.005 936 T CA 0.128 62.200 62.100 -0.047 0.000 0.902 936 T CB -1.143 67.702 68.868 -0.039 0.000 1.102 936 T HN 0.966 nan 8.240 nan 0.000 0.548 937 T N -0.418 114.122 114.554 -0.024 0.000 2.766 937 T HA 0.294 4.644 4.350 0.000 0.000 0.295 937 T C -1.674 173.020 174.700 -0.011 0.000 1.024 937 T CA -1.349 60.750 62.100 -0.002 0.000 1.018 937 T CB 0.666 69.542 68.868 0.013 0.000 1.002 937 T HN -0.163 nan 8.240 nan 0.000 0.532 938 P HA -0.130 nan 4.420 nan 0.000 0.216 938 P C 1.604 178.971 177.300 0.111 0.000 1.153 938 P CA 1.144 64.326 63.100 0.137 0.000 0.858 938 P CB -0.014 31.798 31.700 0.187 0.000 0.789 939 Q N -0.877 118.968 119.800 0.075 0.000 2.084 939 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 939 Q C 2.418 178.443 176.000 0.042 0.000 0.978 939 Q CA 2.019 57.862 55.803 0.067 0.000 0.844 939 Q CB -1.712 27.057 28.738 0.051 0.000 0.898 939 Q HN 0.265 nan 8.270 nan 0.000 0.426 940 G N 0.096 108.902 108.800 0.010 0.000 2.408 940 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 940 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 940 G C 1.410 176.295 174.900 -0.024 0.000 1.150 940 G CA 0.610 45.711 45.100 0.002 0.000 0.776 940 G HN 0.298 nan 8.290 nan 0.000 0.542 941 I N 1.275 121.770 120.570 -0.125 0.000 2.233 941 I HA -0.094 4.076 4.170 0.000 0.000 0.243 941 I C 3.289 179.319 176.117 -0.144 0.000 1.093 941 I CA 0.911 62.044 61.300 -0.278 0.000 1.380 941 I CB -0.267 37.265 38.000 -0.781 0.000 1.067 941 I HN 0.215 nan 8.210 nan 0.000 0.413 942 A N 0.933 123.741 122.820 -0.020 0.000 1.908 942 A HA -0.178 4.142 4.320 0.000 0.000 0.218 942 A C 2.462 180.129 177.584 0.138 0.000 1.181 942 A CA 1.914 54.057 52.037 0.178 0.000 0.627 942 A CB -0.839 18.302 19.000 0.237 0.000 0.818 942 A HN 0.444 nan 8.150 nan 0.000 0.445 943 A N -0.121 122.763 122.820 0.107 0.000 2.172 943 A HA 0.079 4.399 4.320 0.000 0.000 0.216 943 A C 1.965 179.649 177.584 0.167 0.000 1.154 943 A CA 1.718 53.828 52.037 0.121 0.000 0.701 943 A CB -0.539 18.520 19.000 0.098 0.000 0.789 943 A HN 0.964 nan 8.150 nan 0.000 0.465 944 S N -0.421 115.387 115.700 0.180 0.000 2.593 944 S HA 0.207 4.677 4.470 0.000 0.000 0.236 944 S C 0.734 175.488 174.600 0.257 0.000 0.991 944 S CA -0.437 57.939 58.200 0.294 0.000 0.963 944 S CB -0.317 63.050 63.200 0.279 0.000 0.865 944 S HN 0.748 nan 8.310 nan 0.000 0.488 948 R N 0.722 121.463 120.500 0.402 0.000 2.574 948 R HA 0.610 4.950 4.340 0.000 0.000 0.288 948 R C -0.752 175.959 176.300 0.686 0.000 1.004 948 R CA -0.527 55.866 56.100 0.490 0.000 0.895 948 R CB 2.017 32.581 30.300 0.440 0.000 1.191 948 R HN 0.243 nan 8.270 nan 0.000 0.444 949 G N 2.178 111.471 108.800 0.821 0.000 2.642 949 G HA2 0.639 4.599 3.960 0.000 0.000 0.293 949 G HA3 0.639 4.599 3.960 0.000 0.000 0.293 949 G C -2.090 173.239 174.900 0.714 0.000 1.341 949 G CA -0.430 45.115 45.100 0.742 0.000 0.916 949 G HN 0.396 nan 8.290 nan 0.000 0.474 950 F N 0.119 120.295 119.950 0.377 0.000 2.569 950 F HA 0.749 5.276 4.527 0.000 0.000 0.312 950 F C 0.244 176.202 175.800 0.263 0.000 1.109 950 F CA -0.106 58.003 58.000 0.182 0.000 0.919 950 F CB 2.360 41.426 39.000 0.111 0.000 1.211 950 F HN 0.870 nan 8.300 nan 0.000 0.446 951 G N 1.421 110.117 108.800 -0.173 0.000 2.687 951 G HA2 0.718 4.678 3.960 0.000 0.000 0.291 951 G HA3 0.718 4.678 3.960 0.000 0.000 0.291 951 G C -1.215 173.685 174.900 -0.001 0.000 1.420 951 G CA -0.523 44.688 45.100 0.184 0.000 0.796 951 G HN 1.246 nan 8.290 nan 0.000 0.485 952 G N -1.754 107.149 108.800 0.171 0.000 2.355 952 G HA2 0.556 4.516 3.960 0.000 0.000 0.296 952 G HA3 0.556 4.516 3.960 0.000 0.000 0.296 952 G C -1.770 173.275 174.900 0.242 0.000 1.507 952 G CA -0.445 44.761 45.100 0.177 0.000 0.823 952 G HN 1.182 nan 8.290 nan 0.000 0.569 957 G N 1.406 110.277 108.800 0.118 0.000 2.394 957 G HA2 0.015 3.975 3.960 0.000 0.000 0.215 957 G HA3 0.015 3.975 3.960 0.000 0.000 0.215 957 G C 1.757 176.766 174.900 0.182 0.000 1.165 957 G CA 1.174 46.351 45.100 0.128 0.000 0.784 957 G HN 0.558 nan 8.290 nan 0.000 0.535 958 L N 0.701 122.050 121.223 0.211 0.000 2.043 958 L HA -0.122 4.218 4.340 0.000 0.000 0.212 958 L C 2.957 180.008 176.870 0.300 0.000 1.075 958 L CA 2.230 57.241 54.840 0.286 0.000 0.752 958 L CB -0.542 41.478 42.059 -0.065 0.000 0.891 958 L HN 0.210 nan 8.230 nan 0.000 0.432 959 T N -0.884 113.761 114.554 0.151 0.000 2.720 959 T HA -0.209 4.141 4.350 0.000 0.000 0.268 959 T C 1.729 176.517 174.700 0.147 0.000 1.037 959 T CA 2.008 64.208 62.100 0.167 0.000 1.144 959 T CB -0.488 68.490 68.868 0.184 0.000 0.864 959 T HN 0.483 nan 8.240 nan 0.000 0.444 960 T N 0.491 115.144 114.554 0.166 0.000 2.684 960 T HA -0.138 4.212 4.350 0.000 0.000 0.267 960 T C 1.601 176.260 174.700 -0.068 0.000 1.036 960 T CA 1.388 63.548 62.100 0.099 0.000 1.148 960 T CB -0.499 68.443 68.868 0.124 0.000 0.863 960 T HN 0.584 nan 8.240 nan 0.000 0.436 961 W N -0.049 121.264 121.300 0.020 0.000 2.363 961 W HA -0.021 4.639 4.660 0.000 0.000 0.296 961 W C 2.038 178.295 176.519 -0.436 0.000 1.212 961 W CA 0.162 57.345 57.345 -0.270 0.000 1.260 961 W CB -0.511 28.801 29.460 -0.247 0.000 1.131 961 W HN 0.267 nan 8.180 nan 0.000 0.530 962 Y N -0.010 120.308 120.300 0.029 0.000 2.293 962 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 962 Y C 1.743 177.467 175.900 -0.294 0.000 1.137 962 Y CA 0.406 58.454 58.100 -0.088 0.000 1.202 962 Y CB -1.103 37.419 38.460 0.103 0.000 0.990 962 Y HN -0.376 nan 8.280 nan 0.000 0.537 966 N N -0.163 118.290 118.700 -0.412 0.000 2.220 966 N HA 0.297 5.037 4.740 0.000 0.000 0.195 966 N C 0.457 175.841 175.510 -0.210 0.000 1.123 966 N CA 1.111 53.927 53.050 -0.390 0.000 0.874 966 N CB 1.290 39.299 38.487 -0.796 0.000 0.995 966 N HN 0.635 nan 8.380 nan 0.000 0.498 967 C N 0.607 119.840 119.300 -0.112 0.000 3.245 967 C HA 0.364 4.824 4.460 0.000 0.000 0.254 967 C C 2.009 177.082 174.990 0.138 0.000 1.931 967 C CA -0.550 58.478 59.018 0.018 0.000 1.726 967 C CB -1.036 26.832 27.740 0.213 0.000 3.348 967 C HN 0.300 nan 8.230 nan 0.000 0.458 968 L N 1.958 123.215 121.223 0.056 0.000 2.187 968 L HA -0.161 4.179 4.340 0.000 0.000 0.213 968 L C 2.499 179.458 176.870 0.148 0.000 1.100 968 L CA 1.914 56.834 54.840 0.134 0.000 0.765 968 L CB -0.199 41.843 42.059 -0.029 0.000 0.904 968 L HN 0.531 nan 8.230 nan 0.000 0.437 969 D N -1.269 119.171 120.400 0.066 0.000 2.218 969 D HA -0.254 4.386 4.640 0.000 0.000 0.204 969 D C 1.611 178.110 176.300 0.331 0.000 0.976 969 D CA 1.489 55.559 54.000 0.116 0.000 0.853 969 D CB -0.238 40.561 40.800 -0.001 0.000 0.939 969 D HN 0.306 nan 8.370 nan 0.000 0.481 970 Y N 0.013 120.393 120.300 0.134 0.000 2.462 970 Y HA 0.353 4.903 4.550 0.000 0.000 0.253 970 Y C 0.560 176.586 175.900 0.210 0.000 1.095 970 Y CA -0.730 57.456 58.100 0.144 0.000 1.283 970 Y CB 0.861 39.383 38.460 0.103 0.000 1.138 970 Y HN -0.199 nan 8.280 nan 0.000 0.522 971 V N -0.451 119.702 119.914 0.398 0.000 2.686 971 V HA 0.633 4.753 4.120 0.000 0.000 0.306 971 V C 0.382 176.568 176.094 0.153 0.000 1.065 971 V CA -0.371 62.103 62.300 0.290 0.000 0.894 971 V CB 1.550 33.553 31.823 0.300 0.000 1.004 971 V HN 0.040 nan 8.190 nan 0.000 0.424 972 A N 3.179 126.033 122.820 0.056 0.000 2.167 972 A HA 0.414 4.734 4.320 0.000 0.000 0.208 972 A C 0.172 177.569 177.584 -0.312 0.000 1.198 972 A CA 0.605 52.636 52.037 -0.010 0.000 0.863 972 A CB 0.254 19.270 19.000 0.026 0.000 0.904 972 A HN 0.676 nan 8.150 nan 0.000 0.484 973 Y N -1.071 118.957 120.300 -0.455 0.000 2.364 973 Y HA 0.637 5.188 4.550 0.000 0.000 0.340 973 Y C -0.509 174.963 175.900 -0.712 0.000 0.975 973 Y CA -0.949 56.765 58.100 -0.644 0.000 1.089 973 Y CB 1.317 39.089 38.460 -1.147 0.000 1.192 973 Y HN 0.160 nan 8.280 nan 0.000 0.454 977 L N 0.936 122.321 121.223 0.270 0.000 2.325 977 L HA 0.493 4.833 4.340 0.000 0.000 0.281 977 L C 0.429 177.529 176.870 0.383 0.000 1.004 977 L CA -0.622 54.441 54.840 0.371 0.000 0.823 977 L CB 1.858 44.141 42.059 0.374 0.000 1.236 977 L HN 0.574 nan 8.230 nan 0.000 0.415 978 S N 1.712 117.664 115.700 0.419 0.000 3.559 978 S HA -0.136 4.334 4.470 0.000 0.000 0.369 978 S C 0.208 174.981 174.600 0.288 0.000 0.987 978 S CA 0.717 59.151 58.200 0.389 0.000 1.187 978 S CB -1.035 62.427 63.200 0.435 0.000 0.914 978 S HN 1.087 nan 8.310 nan 0.000 0.480 979 G N 0.705 109.713 108.800 0.347 0.000 2.759 979 G HA2 0.572 4.532 3.960 0.000 0.000 0.297 979 G HA3 0.572 4.532 3.960 0.000 0.000 0.297 979 G C -1.337 173.892 174.900 0.548 0.000 1.434 979 G CA -0.457 44.849 45.100 0.342 0.000 0.980 979 G HN 0.280 nan 8.290 nan 0.000 0.531 980 D N -0.391 120.270 120.400 0.435 0.000 2.384 980 D HA 0.374 5.014 4.640 0.000 0.000 0.250 980 D C -1.081 175.383 176.300 0.275 0.000 1.029 980 D CA -0.841 53.332 54.000 0.289 0.000 0.990 980 D CB 2.093 42.995 40.800 0.170 0.000 1.175 980 D HN 0.200 nan 8.370 nan 0.000 0.532 981 Y N 0.445 120.512 120.300 -0.389 0.000 2.365 981 Y HA 0.259 4.809 4.550 0.000 0.000 0.340 981 Y C -0.930 175.082 175.900 0.187 0.000 1.016 981 Y CA -1.460 56.512 58.100 -0.212 0.000 1.196 981 Y CB 0.522 38.574 38.460 -0.680 0.000 1.167 981 Y HN 0.320 nan 8.280 nan 0.000 0.509 982 W N 8.022 129.303 121.300 -0.032 0.000 1.789 982 W HA 0.235 4.895 4.660 0.000 0.000 0.333 982 W C -1.278 175.133 176.519 -0.180 0.000 0.724 982 W CA -1.161 56.138 57.345 -0.076 0.000 2.024 982 W CB -0.772 28.739 29.460 0.086 0.000 2.064 982 W HN 0.500 nan 8.180 nan 0.000 0.390 983 Y N 1.223 121.132 120.300 -0.652 0.000 2.445 983 Y HA 0.625 5.175 4.550 0.000 0.000 0.332 983 Y C 0.240 175.834 175.900 -0.511 0.000 1.037 983 Y CA -0.244 57.478 58.100 -0.630 0.000 1.296 983 Y CB 0.703 38.592 38.460 -0.953 0.000 1.099 983 Y HN 0.252 nan 8.280 nan 0.000 0.496 984 G N 3.479 111.940 108.800 -0.565 0.000 2.326 984 G HA2 -0.117 3.843 3.960 0.000 0.000 0.413 984 G HA3 -0.117 3.843 3.960 0.000 0.000 0.413 984 G C -0.832 173.873 174.900 -0.326 0.000 1.444 984 G CA -0.874 43.946 45.100 -0.466 0.000 1.002 984 G HN 0.404 nan 8.290 nan 0.000 0.649 985 N N -0.355 118.185 118.700 -0.267 0.000 2.236 985 N HA 0.254 4.994 4.740 0.000 0.000 0.196 985 N C 0.589 175.990 175.510 -0.182 0.000 1.114 985 N CA 0.862 53.783 53.050 -0.216 0.000 0.859 985 N CB 0.792 39.169 38.487 -0.184 0.000 0.982 985 N HN 1.116 nan 8.380 nan 0.000 0.493 986 S N -1.572 114.021 115.700 -0.180 0.000 2.588 986 S HA 0.469 4.939 4.470 0.000 0.000 0.269 986 S C -2.625 171.885 174.600 -0.150 0.000 1.157 986 S CA -0.983 57.128 58.200 -0.148 0.000 0.824 986 S CB 2.486 65.614 63.200 -0.120 0.000 1.126 986 S HN -0.317 nan 8.310 nan 0.000 0.464 987 P HA -0.049 nan 4.420 nan 0.000 0.218 987 P C 1.116 178.347 177.300 -0.115 0.000 1.148 987 P CA 1.274 64.294 63.100 -0.133 0.000 0.822 987 P CB 0.018 31.646 31.700 -0.121 0.000 0.784 988 Q N -0.525 119.217 119.800 -0.097 0.000 2.079 988 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 988 Q C 1.872 177.823 176.000 -0.081 0.000 0.974 988 Q CA 1.409 57.166 55.803 -0.077 0.000 0.840 988 Q CB -1.031 27.668 28.738 -0.065 0.000 0.898 988 Q HN 0.250 nan 8.270 nan 0.000 0.430 989 D N 0.388 120.725 120.400 -0.105 0.000 2.123 989 D HA -0.142 4.498 4.640 0.000 0.000 0.196 989 D C 1.568 177.820 176.300 -0.080 0.000 0.992 989 D CA 1.152 55.084 54.000 -0.113 0.000 0.833 989 D CB -0.007 40.682 40.800 -0.184 0.000 0.954 989 D HN 0.246 nan 8.370 nan 0.000 0.455 990 K N 0.624 120.962 120.400 -0.104 0.000 2.002 990 K HA -0.046 4.274 4.320 0.000 0.000 0.209 990 K C 2.196 178.798 176.600 0.003 0.000 1.048 990 K CA 1.237 57.500 56.287 -0.040 0.000 0.930 990 K CB -0.147 32.284 32.500 -0.114 0.000 0.714 990 K HN 0.015 nan 8.250 nan 0.000 0.438 991 A N 1.950 124.726 122.820 -0.073 0.000 1.933 991 A HA -0.189 4.131 4.320 0.000 0.000 0.218 991 A C 1.798 179.332 177.584 -0.083 0.000 1.175 991 A CA 1.685 53.671 52.037 -0.085 0.000 0.628 991 A CB -0.494 18.465 19.000 -0.069 0.000 0.814 991 A HN 0.230 nan 8.150 nan 0.000 0.444 992 N N -0.121 118.540 118.700 -0.064 0.000 2.188 992 N HA -0.110 4.630 4.740 0.000 0.000 0.184 992 N C 2.010 177.477 175.510 -0.072 0.000 1.018 992 N CA 1.445 54.450 53.050 -0.076 0.000 0.858 992 N CB -0.487 37.971 38.487 -0.048 0.000 0.989 992 N HN 0.489 nan 8.380 nan 0.000 0.426 993 S N 0.630 116.334 115.700 0.007 0.000 2.368 993 S HA 0.001 4.471 4.470 0.000 0.000 0.225 993 S C 1.968 176.510 174.600 -0.096 0.000 1.030 993 S CA 0.672 58.899 58.200 0.045 0.000 0.999 993 S CB -0.203 63.165 63.200 0.280 0.000 0.844 993 S HN 0.228 nan 8.310 nan 0.000 0.459 994 I N 1.550 122.040 120.570 -0.133 0.000 2.252 994 I HA -0.123 4.047 4.170 0.000 0.000 0.245 994 I C 2.853 178.764 176.117 -0.344 0.000 1.102 994 I CA 1.052 62.198 61.300 -0.257 0.000 1.385 994 I CB -0.561 37.311 38.000 -0.213 0.000 1.064 994 I HN 0.394 nan 8.210 nan 0.000 0.414 995 A N 0.529 123.116 122.820 -0.389 0.000 1.908 995 A HA -0.252 4.068 4.320 0.000 0.000 0.218 995 A C 2.198 179.519 177.584 -0.440 0.000 1.181 995 A CA 1.877 53.486 52.037 -0.713 0.000 0.627 995 A CB -0.627 17.936 19.000 -0.729 0.000 0.818 995 A HN 0.447 nan 8.150 nan 0.000 0.445 996 E N -0.385 119.664 120.200 -0.253 0.000 2.110 996 E HA -0.087 4.263 4.350 0.000 0.000 0.193 996 E C 2.300 178.797 176.600 -0.172 0.000 0.988 996 E CA 0.919 57.224 56.400 -0.157 0.000 0.804 996 E CB -0.281 29.359 29.700 -0.101 0.000 0.745 996 E HN 0.633 nan 8.360 nan 0.000 0.458 997 A N 0.993 123.679 122.820 -0.224 0.000 1.902 997 A HA -0.176 4.144 4.320 0.000 0.000 0.217 997 A C 2.157 179.589 177.584 -0.254 0.000 1.181 997 A CA 1.109 53.002 52.037 -0.239 0.000 0.623 997 A CB -0.536 18.286 19.000 -0.296 0.000 0.818 997 A HN 0.143 nan 8.150 nan 0.000 0.443 998 I N 0.058 120.428 120.570 -0.333 0.000 2.252 998 I HA -0.292 3.878 4.170 0.000 0.000 0.245 998 I C 2.267 178.289 176.117 -0.158 0.000 1.102 998 I CA 1.537 62.626 61.300 -0.352 0.000 1.385 998 I CB -0.588 37.098 38.000 -0.524 0.000 1.064 998 I HN 0.451 nan 8.210 nan 0.000 0.414 999 N N 0.528 119.168 118.700 -0.099 0.000 2.036 999 N HA -0.268 4.472 4.740 0.000 0.000 0.195 999 N C 2.006 177.484 175.510 -0.053 0.000 1.037 999 N CA 1.273 54.303 53.050 -0.032 0.000 0.855 999 N CB -0.224 38.258 38.487 -0.009 0.000 1.033 999 N HN 0.240 nan 8.380 nan 0.000 0.423 1000 R N 1.101 121.555 120.500 -0.077 0.000 2.096 1000 R HA -0.111 4.229 4.340 0.000 0.000 0.235 1000 R C 2.336 178.600 176.300 -0.061 0.000 1.127 1000 R CA 1.669 57.729 56.100 -0.067 0.000 0.968 1000 R CB -0.115 30.137 30.300 -0.081 0.000 0.861 1000 R HN 0.293 nan 8.270 nan 0.000 0.440 1001 S N -1.218 114.435 115.700 -0.078 0.000 2.447 1001 S HA 0.009 4.479 4.470 0.000 0.000 0.233 1001 S C 1.593 176.179 174.600 -0.024 0.000 1.006 1001 S CA 0.898 59.065 58.200 -0.056 0.000 0.957 1001 S CB -0.103 63.052 63.200 -0.075 0.000 0.773 1001 S HN 0.613 nan 8.310 nan 0.000 0.507 1002 G N 0.813 109.599 108.800 -0.024 0.000 2.189 1002 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 1002 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 1002 G C 0.041 174.948 174.900 0.011 0.000 0.975 1002 G CA 0.489 45.585 45.100 -0.006 0.000 0.644 1002 G HN 0.584 nan 8.290 nan 0.000 0.537 1003 L N 1.508 122.748 121.223 0.029 0.000 2.467 1003 L HA 0.459 4.799 4.340 0.000 0.000 0.270 1003 L C 1.551 178.472 176.870 0.085 0.000 1.205 1003 L CA 0.245 55.129 54.840 0.074 0.000 0.828 1003 L CB 0.916 43.066 42.059 0.152 0.000 1.101 1003 L HN 0.453 nan 8.230 nan 0.000 0.479 1004 S N 1.406 117.119 115.700 0.022 0.000 2.645 1004 S HA 0.190 4.661 4.470 0.000 0.000 0.266 1004 S C 0.722 175.203 174.600 -0.200 0.000 1.258 1004 S CA -0.656 57.512 58.200 -0.055 0.000 0.990 1004 S CB 1.046 64.201 63.200 -0.075 0.000 0.967 1004 S HN 0.601 nan 8.310 nan 0.000 0.556 1005 K N 0.092 120.312 120.400 -0.299 0.000 2.442 1005 K HA 0.052 4.372 4.320 0.000 0.000 0.198 1005 K C 1.111 177.260 176.600 -0.751 0.000 1.042 1005 K CA 0.471 56.389 56.287 -0.616 0.000 0.958 1005 K CB -0.055 32.238 32.500 -0.346 0.000 0.766 1005 K HN 0.395 nan 8.250 nan 0.000 0.474 1006 R N 0.704 120.926 120.500 -0.464 0.000 2.356 1006 R HA 0.064 4.404 4.340 0.000 0.000 0.234 1006 R C 0.364 176.454 176.300 -0.351 0.000 0.929 1006 R CA 0.391 56.287 56.100 -0.339 0.000 1.084 1006 R CB 0.165 30.411 30.300 -0.090 0.000 1.105 1006 R HN 0.321 nan 8.270 nan 0.000 0.515 1007 E N -0.424 119.442 120.200 -0.556 0.000 2.601 1007 E HA 0.098 4.449 4.350 0.000 0.000 0.219 1007 E C -0.892 175.536 176.600 -0.287 0.000 0.964 1007 E CA -0.109 56.137 56.400 -0.257 0.000 1.050 1007 E CB 0.712 30.377 29.700 -0.058 0.000 1.068 1007 E HN 0.198 nan 8.360 nan 0.000 0.496 1008 Y N -1.981 117.893 120.300 -0.711 0.000 2.544 1008 Y HA 0.664 5.214 4.550 0.000 0.000 0.342 1008 Y C -1.241 174.026 175.900 -1.054 0.000 1.062 1008 Y CA -1.762 56.023 58.100 -0.526 0.000 1.023 1008 Y CB 0.868 39.238 38.460 -0.149 0.000 1.308 1008 Y HN -0.271 nan 8.280 nan 0.000 0.457 1009 F N 1.187 121.038 119.950 -0.165 0.000 2.596 1009 F HA 0.677 5.204 4.527 0.000 0.000 0.311 1009 F C -1.167 174.667 175.800 0.057 0.000 1.116 1009 F CA -1.208 56.573 58.000 -0.365 0.000 0.957 1009 F CB 2.493 40.902 39.000 -0.985 0.000 1.250 1009 F HN 0.424 nan 8.300 nan 0.000 0.444 1010 V N 3.430 123.578 119.914 0.390 0.000 2.443 1010 V HA 0.378 4.498 4.120 0.000 0.000 0.293 1010 V C -1.368 175.210 176.094 0.807 0.000 1.021 1010 V CA -0.687 61.961 62.300 0.580 0.000 0.848 1010 V CB 1.873 33.949 31.823 0.421 0.000 0.998 1010 V HN 0.565 nan 8.190 nan 0.000 0.424 1011 F N 5.072 125.461 119.950 0.733 0.000 2.359 1011 F HA 0.801 5.328 4.527 0.000 0.000 0.369 1011 F C 0.398 176.497 175.800 0.498 0.000 1.084 1011 F CA -0.951 57.472 58.000 0.706 0.000 1.096 1011 F CB 0.819 40.299 39.000 0.800 0.000 1.335 1011 F HN 0.572 nan 8.300 nan 0.000 0.457 1012 A N 3.759 126.977 122.820 0.663 0.000 2.293 1012 A HA 0.947 5.268 4.320 0.000 0.000 0.302 1012 A C -0.773 177.188 177.584 0.628 0.000 1.119 1012 A CA 0.136 52.524 52.037 0.584 0.000 0.823 1012 A CB 0.709 20.017 19.000 0.513 0.000 1.097 1012 A HN 1.196 nan 8.150 nan 0.000 0.491 1013 A N 0.115 123.246 122.820 0.517 0.000 2.606 1013 A HA 0.866 5.187 4.320 0.000 0.000 0.293 1013 A C -0.394 177.304 177.584 0.189 0.000 1.082 1013 A CA 0.182 52.350 52.037 0.219 0.000 0.685 1013 A CB 1.449 20.461 19.000 0.020 0.000 1.284 1013 A HN 1.683 nan 8.150 nan 0.000 0.408 1014 T N -1.045 113.429 114.554 -0.133 0.000 2.661 1014 T HA 0.660 5.010 4.350 0.000 0.000 0.305 1014 T C -0.204 174.393 174.700 -0.171 0.000 1.441 1014 T CA 0.242 62.374 62.100 0.053 0.000 0.999 1014 T CB 1.262 70.339 68.868 0.350 0.000 1.650 1014 T HN 1.866 nan 8.240 nan 0.000 0.489 1015 G N 0.568 109.419 108.800 0.084 0.000 2.410 1015 G HA2 0.474 4.434 3.960 0.000 0.000 0.330 1015 G HA3 0.474 4.434 3.960 0.000 0.000 0.330 1015 G C 1.155 176.001 174.900 -0.089 0.000 1.142 1015 G CA 0.271 45.343 45.100 -0.047 0.000 0.902 1015 G HN 0.975 nan 8.290 nan 0.000 0.491 1016 S N 0.068 115.640 115.700 -0.213 0.000 2.474 1016 S HA -0.040 4.430 4.470 0.000 0.000 0.235 1016 S C 0.927 175.385 174.600 -0.237 0.000 0.997 1016 S CA 1.090 59.103 58.200 -0.311 0.000 0.949 1016 S CB 0.110 63.131 63.200 -0.299 0.000 0.766 1016 S HN 0.507 nan 8.310 nan 0.000 0.517 1017 E N 1.231 121.355 120.200 -0.125 0.000 2.569 1017 E HA 0.240 4.590 4.350 0.000 0.000 0.205 1017 E C -0.833 175.796 176.600 0.048 0.000 1.006 1017 E CA -0.096 56.273 56.400 -0.051 0.000 0.985 1017 E CB 0.208 29.877 29.700 -0.052 0.000 1.060 1017 E HN 0.511 nan 8.360 nan 0.000 0.460 1018 D N 1.185 121.649 120.400 0.107 0.000 2.233 1018 D HA 0.124 4.764 4.640 0.000 0.000 0.240 1018 D C 1.023 177.470 176.300 0.244 0.000 1.074 1018 D CA -0.401 53.743 54.000 0.241 0.000 0.838 1018 D CB 1.208 42.203 40.800 0.323 0.000 1.124 1018 D HN 0.043 nan 8.370 nan 0.000 0.475 1019 I N 3.534 124.216 120.570 0.187 0.000 2.567 1019 I HA -0.254 3.916 4.170 0.000 0.000 0.257 1019 I C 1.906 178.141 176.117 0.196 0.000 1.184 1019 I CA 0.954 62.341 61.300 0.144 0.000 1.451 1019 I CB 0.239 38.269 38.000 0.050 0.000 1.089 1019 I HN 0.508 nan 8.210 nan 0.000 0.441 1020 A N 0.135 123.112 122.820 0.262 0.000 2.024 1020 A HA -0.318 4.002 4.320 0.000 0.000 0.220 1020 A C 2.132 179.894 177.584 0.297 0.000 1.164 1020 A CA 1.684 53.893 52.037 0.288 0.000 0.643 1020 A CB -1.067 18.152 19.000 0.365 0.000 0.806 1020 A HN 0.685 nan 8.150 nan 0.000 0.451 1021 Y N 0.755 121.181 120.300 0.210 0.000 2.193 1021 Y HA -0.209 4.341 4.550 0.000 0.000 0.285 1021 Y C 2.566 178.558 175.900 0.152 0.000 1.166 1021 Y CA 1.357 59.585 58.100 0.212 0.000 1.181 1021 Y CB -0.484 38.068 38.460 0.153 0.000 0.976 1021 Y HN 0.343 nan 8.280 nan 0.000 0.520 1022 A N 0.669 123.626 122.820 0.228 0.000 1.892 1022 A HA -0.202 4.118 4.320 0.000 0.000 0.218 1022 A C 1.370 178.948 177.584 -0.010 0.000 1.188 1022 A CA 1.784 53.889 52.037 0.113 0.000 0.631 1022 A CB -0.724 18.347 19.000 0.119 0.000 0.822 1022 A HN 0.527 nan 8.150 nan 0.000 0.447 1026 P HA -0.147 nan 4.420 nan 0.000 0.216 1026 P C 1.156 178.355 177.300 -0.168 0.000 1.150 1026 P CA 1.366 64.370 63.100 -0.159 0.000 0.837 1026 P CB 0.048 31.670 31.700 -0.131 0.000 0.786 1027 Q N -0.553 119.123 119.800 -0.206 0.000 2.050 1027 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 1027 Q C 1.964 177.841 176.000 -0.206 0.000 0.980 1027 Q CA 1.376 57.043 55.803 -0.227 0.000 0.840 1027 Q CB -0.383 28.171 28.738 -0.307 0.000 0.898 1027 Q HN 0.075 nan 8.270 nan 0.000 0.424 1028 I N 1.457 121.878 120.570 -0.249 0.000 2.208 1028 I HA -0.253 3.917 4.170 0.000 0.000 0.245 1028 I C 2.242 178.323 176.117 -0.061 0.000 1.097 1028 I CA 1.385 62.590 61.300 -0.158 0.000 1.363 1028 I CB -1.239 36.441 38.000 -0.534 0.000 1.051 1028 I HN 0.319 nan 8.210 nan 0.000 0.413 1029 E N 1.051 121.178 120.200 -0.121 0.000 2.085 1029 E HA -0.079 4.272 4.350 0.000 0.000 0.194 1029 E C 1.303 177.884 176.600 -0.033 0.000 0.994 1029 E CA 0.766 57.119 56.400 -0.079 0.000 0.801 1029 E CB -0.281 29.368 29.700 -0.085 0.000 0.743 1029 E HN 0.457 nan 8.360 nan 0.000 0.453 1033 A N 1.521 124.424 122.820 0.139 0.000 2.167 1033 A HA 0.181 4.501 4.320 0.000 0.000 0.214 1033 A C 0.785 178.448 177.584 0.133 0.000 1.151 1033 A CA 0.430 52.530 52.037 0.104 0.000 0.735 1033 A CB -0.326 18.707 19.000 0.055 0.000 0.802 1033 A HN 0.097 nan 8.150 nan 0.000 0.467 1034 L N 0.135 121.476 121.223 0.198 0.000 2.395 1034 L HA 0.212 4.552 4.340 0.000 0.000 0.269 1034 L C -1.111 175.891 176.870 0.220 0.000 1.133 1034 L CA -1.734 53.248 54.840 0.237 0.000 0.812 1034 L CB 0.632 42.879 42.059 0.314 0.000 1.125 1034 L HN 0.075 nan 8.230 nan 0.000 0.452 1035 P HA -0.100 nan 4.420 nan 0.000 0.233 1035 P C 0.819 178.053 177.300 -0.109 0.000 1.167 1035 P CA 1.157 64.246 63.100 -0.018 0.000 0.770 1035 P CB 0.059 31.681 31.700 -0.129 0.000 0.837 1036 H N -1.387 117.602 119.070 -0.136 0.000 2.521 1036 H HA 0.122 4.679 4.556 0.000 0.000 0.286 1036 H C 0.160 175.166 175.328 -0.537 0.000 1.034 1036 H CA 0.661 56.494 56.048 -0.357 0.000 1.278 1036 H CB -0.581 28.823 29.762 -0.597 0.000 1.386 1036 H HN 0.148 nan 8.280 nan 0.000 0.567 1037 F N 0.389 120.437 119.950 0.162 0.000 2.540 1037 F HA 0.303 4.830 4.527 0.000 0.000 0.317 1037 F C -0.614 175.310 175.800 0.206 0.000 1.104 1037 F CA -1.392 56.699 58.000 0.152 0.000 0.913 1037 F CB 1.687 40.736 39.000 0.083 0.000 1.170 1037 F HN -0.165 nan 8.300 nan 0.000 0.450 1038 D N 2.242 122.873 120.400 0.386 0.000 2.414 1038 D HA 0.103 4.743 4.640 0.000 0.000 0.232 1038 D C -1.075 175.472 176.300 0.411 0.000 1.070 1038 D CA -0.255 53.933 54.000 0.315 0.000 0.839 1038 D CB 0.897 41.798 40.800 0.169 0.000 1.079 1038 D HN 0.381 nan 8.370 nan 0.000 0.521 1039 Y N 2.529 123.017 120.300 0.313 0.000 2.436 1039 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 1039 Y C 0.144 176.180 175.900 0.227 0.000 1.008 1039 Y CA 0.517 58.781 58.100 0.273 0.000 1.241 1039 Y CB 0.602 39.164 38.460 0.170 0.000 1.153 1039 Y HN 0.285 nan 8.280 nan 0.000 0.521 1040 T N 2.381 116.812 114.554 -0.205 0.000 3.121 1040 T HA 0.106 4.456 4.350 0.000 0.000 0.377 1040 T C 0.280 174.858 174.700 -0.202 0.000 1.820 1040 T CA -0.145 61.877 62.100 -0.131 0.000 1.098 1040 T CB -0.212 68.674 68.868 0.030 0.000 1.681 1040 T HN 0.569 nan 8.240 nan 0.000 0.492 1041 S N 1.537 116.886 115.700 -0.585 0.000 2.562 1041 S HA 0.120 4.590 4.470 0.000 0.000 0.221 1041 S C 0.550 174.905 174.600 -0.408 0.000 0.975 1041 S CA 0.374 58.071 58.200 -0.839 0.000 0.918 1041 S CB -0.082 62.234 63.200 -1.474 0.000 0.772 1041 S HN 0.703 nan 8.310 nan 0.000 0.531 1042 D N 1.270 121.559 120.400 -0.184 0.000 2.435 1042 D HA 0.150 4.790 4.640 0.000 0.000 0.230 1042 D C -0.223 175.944 176.300 -0.222 0.000 1.215 1042 D CA -0.793 53.076 54.000 -0.217 0.000 0.947 1042 D CB -0.274 40.464 40.800 -0.102 0.000 1.048 1042 D HN 0.099 nan 8.370 nan 0.000 0.512 1043 F N 1.273 120.880 119.950 -0.572 0.000 2.771 1043 F HA -0.062 4.465 4.527 0.000 0.000 0.299 1043 F C 2.532 178.164 175.800 -0.280 0.000 1.177 1043 F CA 0.222 58.085 58.000 -0.228 0.000 1.450 1043 F CB -0.947 38.062 39.000 0.015 0.000 1.114 1043 F HN 0.355 nan 8.300 nan 0.000 0.587 1044 S N -0.976 114.463 115.700 -0.437 0.000 2.522 1044 S HA -0.049 4.421 4.470 0.000 0.000 0.227 1044 S C 1.569 176.188 174.600 0.032 0.000 0.986 1044 S CA 0.555 58.724 58.200 -0.051 0.000 0.929 1044 S CB -0.104 63.120 63.200 0.040 0.000 0.769 1044 S HN 0.419 nan 8.310 nan 0.000 0.529 1045 K N -0.018 120.399 120.400 0.028 0.000 2.380 1045 K HA 0.380 4.700 4.320 0.000 0.000 0.200 1045 K C 1.126 177.786 176.600 0.100 0.000 1.201 1045 K CA 0.476 56.800 56.287 0.062 0.000 0.916 1045 K CB 0.602 33.128 32.500 0.043 0.000 1.187 1045 K HN 0.359 nan 8.250 nan 0.000 0.498 1046 G N 1.047 109.948 108.800 0.168 0.000 3.166 1046 G HA2 0.214 4.174 3.960 0.000 0.000 0.267 1046 G HA3 0.214 4.174 3.960 0.000 0.000 0.267 1046 G C -0.839 174.227 174.900 0.277 0.000 1.256 1046 G CA -0.339 44.875 45.100 0.189 0.000 0.859 1046 G HN 0.195 nan 8.290 nan 0.000 0.590 1047 N N -1.918 116.935 118.700 0.256 0.000 2.127 1047 N HA 0.221 4.962 4.740 0.000 0.000 0.229 1047 N C -1.038 174.652 175.510 0.300 0.000 1.374 1047 N CA -0.251 52.814 53.050 0.026 0.000 0.763 1047 N CB 0.603 38.819 38.487 -0.453 0.000 1.269 1047 N HN 0.350 nan 8.380 nan 0.000 0.516 1048 F N 1.256 121.401 119.950 0.325 0.000 2.605 1048 F HA 0.647 5.174 4.527 0.000 0.000 0.320 1048 F C -2.133 173.729 175.800 0.104 0.000 1.159 1048 F CA -1.419 56.745 58.000 0.273 0.000 0.999 1048 F CB 1.106 40.258 39.000 0.253 0.000 1.258 1048 F HN 0.007 nan 8.300 nan 0.000 0.464 1049 Y N 6.128 126.271 120.300 -0.262 0.000 2.571 1049 Y HA 0.635 5.185 4.550 0.000 0.000 0.341 1049 Y C -2.303 173.383 175.900 -0.355 0.000 1.076 1049 Y CA -1.678 55.971 58.100 -0.751 0.000 1.029 1049 Y CB 1.743 39.679 38.460 -0.874 0.000 1.308 1049 Y HN 0.454 nan 8.280 nan 0.000 0.461 1050 F N 7.013 126.398 119.950 -0.943 0.000 2.577 1050 F HA 0.473 5.000 4.527 0.000 0.000 0.344 1050 F C -1.964 173.454 175.800 -0.636 0.000 1.145 1050 F CA -1.386 56.309 58.000 -0.508 0.000 0.996 1050 F CB 0.797 39.629 39.000 -0.279 0.000 1.248 1050 F HN 0.494 nan 8.300 nan 0.000 0.447 1051 L N 7.049 128.003 121.223 -0.447 0.000 2.276 1051 L HA 0.681 5.021 4.340 0.000 0.000 0.286 1051 L C -1.332 175.185 176.870 -0.588 0.000 1.061 1051 L CA -0.382 54.240 54.840 -0.363 0.000 0.807 1051 L CB 0.908 43.037 42.059 0.116 0.000 1.177 1051 L HN 0.392 nan 8.230 nan 0.000 0.429 1052 V N 5.575 125.164 119.914 -0.541 0.000 2.350 1052 V HA 0.494 4.614 4.120 0.000 0.000 0.285 1052 V C 0.353 176.239 176.094 -0.347 0.000 1.014 1052 V CA -0.596 61.396 62.300 -0.513 0.000 0.831 1052 V CB 1.347 32.886 31.823 -0.472 0.000 1.000 1052 V HN 0.891 nan 8.190 nan 0.000 0.433 1053 A N 7.722 130.278 122.820 -0.441 0.000 2.347 1053 A HA 0.680 5.000 4.320 0.000 0.000 0.287 1053 A C -2.489 174.878 177.584 -0.362 0.000 1.199 1053 A CA -1.399 50.327 52.037 -0.520 0.000 0.851 1053 A CB 0.031 18.455 19.000 -0.960 0.000 1.118 1053 A HN 0.610 nan 8.150 nan 0.000 0.525 1054 P HA 0.249 nan 4.420 nan 0.000 0.267 1054 P C 1.132 178.332 177.300 -0.166 0.000 1.209 1054 P CA 1.697 64.709 63.100 -0.147 0.000 0.763 1054 P CB 0.793 32.465 31.700 -0.047 0.000 0.816 1055 G N 2.470 111.165 108.800 -0.176 0.000 2.205 1055 G HA2 -0.249 3.711 3.960 0.000 0.000 0.261 1055 G HA3 -0.249 3.711 3.960 0.000 0.000 0.261 1055 G C 0.477 175.201 174.900 -0.293 0.000 0.980 1055 G CA 0.052 45.053 45.100 -0.165 0.000 0.632 1055 G HN 0.852 nan 8.290 nan 0.000 0.533 1056 A N 0.669 123.203 122.820 -0.475 0.000 2.425 1056 A HA 0.674 4.994 4.320 0.000 0.000 0.249 1056 A C 0.941 178.309 177.584 -0.359 0.000 1.084 1056 A CA 1.360 52.879 52.037 -0.863 0.000 0.781 1056 A CB 0.243 18.799 19.000 -0.740 0.000 1.019 1056 A HN 1.699 nan 8.150 nan 0.000 0.490 1057 T N -0.699 113.722 114.554 -0.222 0.000 2.922 1057 T HA 0.419 4.769 4.350 0.000 0.000 0.281 1057 T C 0.025 174.948 174.700 0.372 0.000 1.005 1057 T CA -0.355 61.852 62.100 0.178 0.000 0.982 1057 T CB 0.600 69.636 68.868 0.281 0.000 1.158 1057 T HN 0.640 nan 8.240 nan 0.000 0.566 1058 H N 0.204 119.459 119.070 0.309 0.000 3.198 1058 H HA 0.399 4.955 4.556 0.000 0.000 0.255 1058 H C -1.424 174.194 175.328 0.483 0.000 1.729 1058 H CA -0.108 56.173 56.048 0.389 0.000 1.495 1058 H CB -0.469 29.481 29.762 0.313 0.000 1.807 1058 H HN 0.566 nan 8.280 nan 0.000 0.554 1059 W N 4.504 125.838 121.300 0.057 0.000 3.573 1059 W HA 0.151 4.811 4.660 0.000 0.000 0.306 1059 W C -1.004 175.348 176.519 -0.279 0.000 1.227 1059 W CA -1.905 55.432 57.345 -0.012 0.000 1.212 1059 W CB 0.037 29.580 29.460 0.138 0.000 1.331 1059 W HN 0.451 nan 8.180 nan 0.000 0.524 1060 W N 3.151 124.055 121.300 -0.659 0.000 2.364 1060 W HA -0.048 4.612 4.660 0.000 0.000 0.281 1060 W C 2.278 178.096 176.519 -1.167 0.000 1.219 1060 W CA 2.035 58.846 57.345 -0.890 0.000 1.220 1060 W CB -0.286 28.831 29.460 -0.572 0.000 1.127 1060 W HN 0.718 nan 8.180 nan 0.000 0.556 1061 G N -0.904 106.702 108.800 -1.991 0.000 2.450 1061 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 1061 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 1061 G C 0.958 175.159 174.900 -1.165 0.000 1.130 1061 G CA 1.177 44.983 45.100 -2.157 0.000 0.760 1061 G HN 0.301 nan 8.290 nan 0.000 0.557 1062 Y N -0.298 119.582 120.300 -0.699 0.000 2.343 1062 Y HA 0.138 4.688 4.550 0.000 0.000 0.294 1062 Y C 2.894 178.346 175.900 -0.746 0.000 1.122 1062 Y CA 0.169 58.060 58.100 -0.348 0.000 1.173 1062 Y CB -0.416 37.920 38.460 -0.207 0.000 1.077 1062 Y HN 0.013 nan 8.280 nan 0.000 0.542 1063 V N 1.920 121.337 119.914 -0.829 0.000 2.490 1063 V HA -0.311 3.809 4.120 0.000 0.000 0.250 1063 V C 2.368 178.151 176.094 -0.519 0.000 1.061 1063 V CA 2.193 63.839 62.300 -1.091 0.000 1.064 1063 V CB -0.774 30.288 31.823 -1.269 0.000 0.670 1063 V HN 0.451 nan 8.190 nan 0.000 0.461 1064 R N -0.162 120.151 120.500 -0.312 0.000 2.127 1064 R HA -0.208 4.132 4.340 0.000 0.000 0.238 1064 R C 2.034 178.201 176.300 -0.222 0.000 1.134 1064 R CA 2.020 57.993 56.100 -0.212 0.000 0.975 1064 R CB -0.845 29.245 30.300 -0.349 0.000 0.865 1064 R HN 0.548 nan 8.270 nan 0.000 0.447 1065 H N -0.238 118.815 119.070 -0.028 0.000 2.462 1065 H HA -0.043 4.513 4.556 0.000 0.000 0.292 1065 H C 1.638 177.185 175.328 0.363 0.000 1.049 1065 H CA 1.093 57.248 56.048 0.178 0.000 1.334 1065 H CB -0.174 29.732 29.762 0.241 0.000 1.404 1065 H HN 0.249 nan 8.280 nan 0.000 0.544 1066 Y N 0.891 121.372 120.300 0.302 0.000 2.224 1066 Y HA -0.130 4.420 4.550 0.000 0.000 0.289 1066 Y C 2.702 178.625 175.900 0.038 0.000 1.146 1066 Y CA 0.118 58.340 58.100 0.203 0.000 1.182 1066 Y CB -0.937 37.614 38.460 0.150 0.000 0.983 1066 Y HN 0.124 nan 8.280 nan 0.000 0.524 1067 I N -1.405 119.271 120.570 0.177 0.000 2.252 1067 I HA -0.340 3.830 4.170 0.000 0.000 0.245 1067 I C 2.346 178.452 176.117 -0.018 0.000 1.102 1067 I CA 1.511 62.825 61.300 0.023 0.000 1.385 1067 I CB -0.649 37.401 38.000 0.083 0.000 1.064 1067 I HN 0.096 nan 8.210 nan 0.000 0.414 1068 Y N 2.195 122.476 120.300 -0.032 0.000 2.151 1068 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 1068 Y C 2.062 177.938 175.900 -0.041 0.000 1.166 1068 Y CA 1.832 59.920 58.100 -0.019 0.000 1.163 1068 Y CB -0.409 38.086 38.460 0.058 0.000 0.974 1068 Y HN 0.219 nan 8.280 nan 0.000 0.511 1069 D N -0.393 119.943 120.400 -0.107 0.000 2.137 1069 D HA -0.034 4.606 4.640 0.000 0.000 0.202 1069 D C 2.181 178.277 176.300 -0.340 0.000 0.970 1069 D CA 1.480 55.358 54.000 -0.204 0.000 0.837 1069 D CB -0.420 40.396 40.800 0.026 0.000 0.981 1069 D HN 0.451 nan 8.370 nan 0.000 0.475 1070 A N 0.254 122.735 122.820 -0.566 0.000 1.943 1070 A HA 0.037 4.357 4.320 0.000 0.000 0.213 1070 A C 1.992 178.993 177.584 -0.971 0.000 1.181 1070 A CA 0.250 51.575 52.037 -1.187 0.000 0.653 1070 A CB -0.472 17.536 19.000 -1.653 0.000 0.833 1070 A HN 0.166 nan 8.150 nan 0.000 0.451 1071 L N 0.511 121.246 121.223 -0.812 0.000 2.131 1071 L HA -0.003 4.337 4.340 0.000 0.000 0.210 1071 L C -1.097 175.390 176.870 -0.638 0.000 1.092 1071 L CA 1.910 56.199 54.840 -0.917 0.000 0.759 1071 L CB -1.054 40.610 42.059 -0.658 0.000 0.903 1071 L HN 0.147 nan 8.230 nan 0.000 0.435 1072 P HA -0.156 nan 4.420 nan 0.000 0.228 1072 P C 0.726 177.513 177.300 -0.855 0.000 1.151 1072 P CA 1.259 64.008 63.100 -0.585 0.000 0.770 1072 P CB -0.110 31.278 31.700 -0.521 0.000 0.786 1073 Y N -2.573 117.359 120.300 -0.612 0.000 2.544 1073 Y HA 0.089 4.639 4.550 0.000 0.000 0.286 1073 Y C 0.976 176.936 175.900 0.100 0.000 1.141 1073 Y CA 0.167 58.149 58.100 -0.196 0.000 1.299 1073 Y CB -0.289 38.205 38.460 0.057 0.000 1.030 1073 Y HN -0.157 nan 8.280 nan 0.000 0.543 1074 F N -0.627 119.019 119.950 -0.507 0.000 2.377 1074 F HA 0.278 4.805 4.527 0.000 0.000 0.328 1074 F C 0.239 175.248 175.800 -1.318 0.000 1.094 1074 F CA -1.767 55.563 58.000 -1.117 0.000 1.093 1074 F CB 0.349 38.345 39.000 -1.673 0.000 1.214 1074 F HN -0.037 nan 8.300 nan 0.000 0.518 1075 F N -0.224 118.999 119.950 -1.212 0.000 2.746 1075 F HA -0.256 4.272 4.527 0.000 0.000 0.315 1075 F C 1.391 176.953 175.800 -0.396 0.000 0.666 1075 F CA 0.230 57.795 58.000 -0.724 0.000 1.381 1075 F CB -2.170 36.563 39.000 -0.445 0.000 1.739 1075 F HN 0.624 nan 8.300 nan 0.000 0.322 1076 H N -0.538 118.585 119.070 0.088 0.000 2.547 1076 H HA 0.168 4.725 4.556 0.000 0.000 0.272 1076 H C 0.869 176.335 175.328 0.229 0.000 0.971 1076 H CA 0.691 56.861 56.048 0.204 0.000 1.245 1076 H CB 0.340 30.213 29.762 0.185 0.000 1.440 1076 H HN 0.208 nan 8.280 nan 0.000 0.540 1077 E N 1.642 122.012 120.200 0.283 0.000 2.290 1077 E HA 0.064 4.414 4.350 0.000 0.000 0.277 1077 E C 1.056 177.727 176.600 0.117 0.000 1.035 1077 E CA -0.220 56.309 56.400 0.214 0.000 0.873 1077 E CB 1.137 30.921 29.700 0.139 0.000 1.029 1077 E HN 0.251 nan 8.360 nan 0.000 0.419 1078 L N 1.135 122.405 121.223 0.079 0.000 4.001 1078 L HA -0.293 4.047 4.340 0.000 0.000 0.413 1078 L C 0.867 177.631 176.870 -0.177 0.000 1.185 1078 L CA 0.655 55.473 54.840 -0.037 0.000 0.963 1078 L CB -1.614 40.424 42.059 -0.035 0.000 1.976 1078 L HN 0.623 nan 8.230 nan 0.000 0.939 1079 E N -0.364 119.795 120.200 -0.068 0.000 2.392 1079 E HA 0.095 4.445 4.350 0.000 0.000 0.259 1079 E C 0.383 176.802 176.600 -0.303 0.000 1.108 1079 E CA -0.472 55.856 56.400 -0.120 0.000 0.916 1079 E CB 0.522 30.303 29.700 0.136 0.000 0.989 1079 E HN 0.262 nan 8.360 nan 0.000 0.432 1080 H N 1.147 120.155 119.070 -0.104 0.000 2.550 1080 H HA 0.208 4.764 4.556 0.000 0.000 0.304 1080 H C -0.436 174.665 175.328 -0.377 0.000 1.086 1080 H CA -0.127 55.809 56.048 -0.188 0.000 1.089 1080 H CB -0.220 29.440 29.762 -0.170 0.000 1.528 1080 H HN 0.388 nan 8.280 nan 0.000 0.539 1081 H N -0.419 118.619 119.070 -0.054 0.000 2.797 1081 H HA 0.149 4.705 4.556 0.000 0.000 0.372 1081 H C -0.483 174.728 175.328 -0.195 0.000 1.168 1081 H CA -0.638 55.296 56.048 -0.191 0.000 1.163 1081 H CB 1.987 31.419 29.762 -0.551 0.000 1.778 1081 H HN 0.358 nan 8.280 nan 0.000 0.551 1082 H N 1.637 120.669 119.070 -0.063 0.000 2.818 1082 H HA 0.258 4.814 4.556 0.000 0.000 0.269 1082 H C -0.697 174.653 175.328 0.037 0.000 1.277 1082 H CA -0.241 55.799 56.048 -0.012 0.000 1.290 1082 H CB -0.181 29.594 29.762 0.021 0.000 1.479 1082 H HN 0.532 nan 8.280 nan 0.000 0.507 1083 H N 2.855 122.049 119.070 0.206 0.000 2.622 1083 H HA 0.228 4.784 4.556 0.000 0.000 0.363 1083 H C -0.616 174.676 175.328 -0.060 0.000 1.151 1083 H CA -1.014 54.971 56.048 -0.105 0.000 1.184 1083 H CB 1.707 31.325 29.762 -0.240 0.000 1.643 1083 H HN 0.671 nan 8.280 nan 0.000 0.531 1084 H N 2.384 121.305 119.070 -0.249 0.000 2.595 1084 H HA 0.225 4.781 4.556 0.000 0.000 0.313 1084 H C -0.285 174.812 175.328 -0.386 0.000 1.023 1084 H CA -0.787 55.132 56.048 -0.215 0.000 1.218 1084 H CB 0.746 30.442 29.762 -0.110 0.000 1.403 1084 H HN 0.507 nan 8.280 nan 0.000 0.477 1085 H N 0.000 119.106 119.070 0.060 0.000 2.539 1085 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1085 H CA 0.000 55.948 56.048 -0.166 0.000 1.023 1085 H CB 0.000 29.550 29.762 -0.353 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496