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 3i22_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 V N -1.834 118.074 119.914 -0.011 0.000 5.043 2 V HA 0.672 4.792 4.120 -0.000 0.000 0.147 2 V C 0.352 176.440 176.094 -0.010 0.000 0.943 2 V CA 0.317 62.611 62.300 -0.010 0.000 1.408 2 V CB -0.276 31.542 31.823 -0.007 0.000 2.221 2 V HN 1.944 nan 8.190 nan 0.000 0.440 3 V N 0.638 120.547 119.914 -0.008 0.000 3.306 3 V HA -0.102 4.018 4.120 -0.000 0.000 0.476 3 V C -0.556 175.536 176.094 -0.004 0.000 0.682 3 V CA -0.191 62.105 62.300 -0.007 0.000 2.018 3 V CB -0.752 31.066 31.823 -0.008 0.000 2.473 3 V HN 0.834 nan 8.190 nan 0.000 0.500 4 K N 2.115 122.512 120.400 -0.004 0.000 2.450 4 K HA 0.902 5.222 4.320 -0.000 0.000 0.248 4 K C -0.841 175.758 176.600 -0.001 0.000 1.056 4 K CA -0.338 55.948 56.287 -0.002 0.000 0.974 4 K CB 1.489 33.984 32.500 -0.008 0.000 1.334 4 K HN 0.757 nan 8.250 nan 0.000 0.516 5 C N 1.326 120.624 119.300 -0.002 0.000 2.397 5 C HA 0.355 4.815 4.460 -0.000 0.000 0.325 5 C C -0.589 174.395 174.990 -0.011 0.000 1.201 5 C CA -1.441 57.578 59.018 0.001 0.000 1.377 5 C CB 0.631 28.381 27.740 0.017 0.000 2.038 5 C HN 0.639 nan 8.230 nan 0.000 0.457 6 K N 2.309 122.703 120.400 -0.010 0.000 2.485 6 K HA 0.097 4.417 4.320 -0.000 0.000 0.277 6 K C -2.326 174.263 176.600 -0.019 0.000 0.990 6 K CA -0.471 55.806 56.287 -0.017 0.000 0.994 6 K CB 0.237 32.730 32.500 -0.011 0.000 0.906 6 K HN 0.370 nan 8.250 nan 0.000 0.488 7 P HA 0.002 nan 4.420 nan 0.000 0.235 7 P C 0.011 177.302 177.300 -0.015 0.000 1.765 7 P CA 0.127 63.207 63.100 -0.033 0.000 1.034 7 P CB -0.542 31.126 31.700 -0.053 0.000 1.984 8 T N -1.776 112.776 114.554 -0.003 0.000 3.332 8 T HA 0.365 4.715 4.350 -0.000 0.000 0.246 8 T C 0.005 174.711 174.700 0.011 0.000 0.943 8 T CA -0.368 61.734 62.100 0.004 0.000 0.922 8 T CB -1.155 67.718 68.868 0.008 0.000 1.086 8 T HN 0.268 nan 8.240 nan 0.000 0.590 9 S N -0.831 114.874 115.700 0.010 0.000 3.010 9 S HA 0.151 4.621 4.470 -0.000 0.000 0.262 9 S C -3.504 171.109 174.600 0.021 0.000 0.608 9 S CA -1.468 56.743 58.200 0.018 0.000 0.678 9 S CB -0.772 62.444 63.200 0.027 0.000 0.863 9 S HN 0.177 nan 8.310 nan 0.000 0.624 10 P HA 0.348 nan 4.420 nan 0.000 0.263 10 P C 1.314 178.639 177.300 0.041 0.000 1.175 10 P CA 1.870 64.993 63.100 0.037 0.000 0.761 10 P CB -0.135 31.585 31.700 0.033 0.000 0.794 11 G N 2.245 111.082 108.800 0.060 0.000 2.141 11 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.231 11 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.231 11 G C 0.987 175.921 174.900 0.056 0.000 0.984 11 G CA -0.083 45.043 45.100 0.043 0.000 0.660 11 G HN 0.561 nan 8.290 nan 0.000 0.525 12 R N -0.583 119.951 120.500 0.056 0.000 2.622 12 R HA 0.227 4.567 4.340 -0.000 0.000 0.180 12 R C 2.337 178.647 176.300 0.017 0.000 0.813 12 R CA 0.666 56.794 56.100 0.045 0.000 1.049 12 R CB -0.531 29.790 30.300 0.036 0.000 1.438 12 R HN 0.406 nan 8.270 nan 0.000 0.636 13 R N 0.582 121.068 120.500 -0.023 0.000 2.178 13 R HA -0.203 4.137 4.340 -0.000 0.000 0.257 13 R C 1.184 177.355 176.300 -0.215 0.000 1.163 13 R CA 2.046 58.064 56.100 -0.137 0.000 0.981 13 R CB -0.339 29.836 30.300 -0.209 0.000 0.878 13 R HN 0.345 nan 8.270 nan 0.000 0.454 14 H N -0.686 118.382 119.070 -0.003 0.000 2.553 14 H HA 0.170 4.726 4.556 -0.000 0.000 0.276 14 H C 0.322 175.647 175.328 -0.005 0.000 0.979 14 H CA 0.423 56.467 56.048 -0.007 0.000 1.268 14 H CB 0.330 30.084 29.762 -0.014 0.000 1.450 14 H HN -0.006 nan 8.280 nan 0.000 0.527 15 V N 2.740 122.716 119.914 0.103 0.000 2.617 15 V HA -0.062 4.058 4.120 -0.000 0.000 0.304 15 V C 0.506 176.627 176.094 0.046 0.000 1.040 15 V CA 0.403 62.746 62.300 0.071 0.000 1.149 15 V CB 1.093 32.961 31.823 0.074 0.000 0.914 15 V HN -0.011 nan 8.190 nan 0.000 0.487 16 V N 5.747 125.683 119.914 0.036 0.000 2.380 16 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 16 V C 0.141 176.240 176.094 0.008 0.000 1.011 16 V CA -0.766 61.544 62.300 0.017 0.000 0.826 16 V CB 1.237 33.066 31.823 0.010 0.000 1.040 16 V HN 0.784 nan 8.190 nan 0.000 0.441 17 K N 2.722 123.128 120.400 0.011 0.000 2.143 17 K HA 0.538 4.858 4.320 -0.000 0.000 0.272 17 K C -0.746 175.845 176.600 -0.015 0.000 1.001 17 K CA -0.299 55.990 56.287 0.004 0.000 0.915 17 K CB 2.031 34.540 32.500 0.016 0.000 1.047 17 K HN 0.432 nan 8.250 nan 0.000 0.458 18 V N 4.666 124.562 119.914 -0.030 0.000 2.407 18 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 18 V C -0.823 175.243 176.094 -0.046 0.000 1.037 18 V CA -0.471 61.809 62.300 -0.034 0.000 0.900 18 V CB 1.408 33.212 31.823 -0.031 0.000 0.983 18 V HN 0.412 nan 8.190 nan 0.000 0.459 19 V N 7.300 127.192 119.914 -0.036 0.000 2.235 19 V HA 0.328 4.448 4.120 -0.000 0.000 0.266 19 V C 0.464 176.536 176.094 -0.037 0.000 1.055 19 V CA -0.550 61.725 62.300 -0.040 0.000 0.844 19 V CB 0.108 31.913 31.823 -0.030 0.000 1.097 19 V HN 0.941 nan 8.190 nan 0.000 0.453 20 N N 6.322 124.995 118.700 -0.046 0.000 2.416 20 N HA 0.102 4.842 4.740 -0.000 0.000 0.271 20 N C -1.711 173.782 175.510 -0.029 0.000 1.245 20 N CA -0.769 52.261 53.050 -0.034 0.000 0.940 20 N CB 1.186 39.651 38.487 -0.037 0.000 1.175 20 N HN 0.445 nan 8.380 nan 0.000 0.483 21 P HA 0.054 nan 4.420 nan 0.000 0.268 21 P C 0.352 177.637 177.300 -0.026 0.000 1.329 21 P CA 0.486 63.571 63.100 -0.025 0.000 0.899 21 P CB 0.396 32.082 31.700 -0.025 0.000 1.378 22 E N -0.470 119.718 120.200 -0.019 0.000 2.479 22 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 22 E C 0.334 176.931 176.600 -0.005 0.000 1.049 22 E CA -0.149 56.242 56.400 -0.016 0.000 0.870 22 E CB 0.007 29.700 29.700 -0.011 0.000 0.944 22 E HN 0.039 nan 8.360 nan 0.000 0.492 23 L N 0.681 121.905 121.223 0.003 0.000 2.479 23 L HA 0.149 4.489 4.340 -0.000 0.000 0.248 23 L C 0.966 177.863 176.870 0.045 0.000 1.205 23 L CA 0.253 55.115 54.840 0.037 0.000 0.817 23 L CB 0.138 42.223 42.059 0.042 0.000 1.162 23 L HN 0.143 nan 8.230 nan 0.000 0.486 24 H N -0.006 119.073 119.070 0.016 0.000 2.584 24 H HA 0.366 4.922 4.556 -0.000 0.000 0.299 24 H C 0.047 175.390 175.328 0.025 0.000 1.548 24 H CA -0.281 55.779 56.048 0.021 0.000 1.544 24 H CB 1.567 31.347 29.762 0.030 0.000 1.732 24 H HN 0.360 nan 8.280 nan 0.000 0.813 25 K N -0.302 120.373 120.400 0.460 0.000 2.431 25 K HA 0.193 4.513 4.320 -0.000 0.000 0.213 25 K C 1.034 177.761 176.600 0.211 0.000 1.258 25 K CA 0.278 56.707 56.287 0.237 0.000 0.845 25 K CB -0.250 32.327 32.500 0.128 0.000 1.498 25 K HN 0.596 nan 8.250 nan 0.000 0.451 26 G N 2.024 110.972 108.800 0.247 0.000 2.616 26 G HA2 0.151 4.111 3.960 -0.000 0.000 0.268 26 G HA3 0.151 4.111 3.960 -0.000 0.000 0.268 26 G C -0.530 174.403 174.900 0.055 0.000 1.213 26 G CA -0.389 44.777 45.100 0.110 0.000 0.926 26 G HN 0.065 nan 8.290 nan 0.000 0.523 27 K N 1.483 121.910 120.400 0.045 0.000 2.600 27 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 27 K C -1.098 175.532 176.600 0.049 0.000 0.971 27 K CA -0.393 55.920 56.287 0.044 0.000 1.053 27 K CB 0.474 32.994 32.500 0.033 0.000 0.856 27 K HN 0.315 nan 8.250 nan 0.000 0.495 28 P HA -0.161 nan 4.420 nan 0.000 0.203 28 P C -0.168 177.297 177.300 0.276 0.000 0.968 28 P CA 1.229 64.427 63.100 0.163 0.000 0.904 28 P CB 0.142 31.960 31.700 0.197 0.000 0.646 29 F N -1.787 118.190 119.950 0.046 0.000 3.164 29 F HA 0.540 5.067 4.527 -0.000 0.000 0.375 29 F C 1.015 176.786 175.800 -0.048 0.000 1.257 29 F CA -0.785 57.190 58.000 -0.041 0.000 1.171 29 F CB 0.421 39.335 39.000 -0.144 0.000 1.588 29 F HN 0.178 nan 8.300 nan 0.000 0.604 30 A N 5.118 127.767 122.820 -0.285 0.000 1.909 30 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 30 A C -0.720 176.719 177.584 -0.242 0.000 1.223 30 A CA 2.283 54.179 52.037 -0.236 0.000 0.658 30 A CB -1.804 17.048 19.000 -0.247 0.000 0.831 30 A HN 0.590 nan 8.150 nan 0.000 0.462 31 P HA -0.000 nan 4.420 nan 0.000 0.234 31 P C -0.026 177.231 177.300 -0.073 0.000 1.162 31 P CA 0.949 63.906 63.100 -0.239 0.000 0.759 31 P CB -0.157 31.362 31.700 -0.302 0.000 0.813 32 L N -2.129 119.070 121.223 -0.039 0.000 2.980 32 L HA 0.304 4.643 4.340 -0.000 0.000 0.314 32 L C 0.030 176.930 176.870 0.049 0.000 1.303 32 L CA -0.043 54.795 54.840 -0.002 0.000 0.785 32 L CB 0.331 42.329 42.059 -0.101 0.000 1.190 32 L HN -0.125 nan 8.230 nan 0.000 0.567 33 L N -0.010 121.238 121.223 0.041 0.000 2.177 33 L HA 0.742 5.082 4.340 -0.000 0.000 0.255 33 L C -0.348 176.576 176.870 0.089 0.000 1.065 33 L CA -0.575 54.306 54.840 0.069 0.000 0.982 33 L CB 2.281 44.369 42.059 0.049 0.000 1.559 33 L HN 0.281 nan 8.230 nan 0.000 0.492 34 E N -1.528 118.733 120.200 0.101 0.000 2.050 34 E HA 0.121 4.471 4.350 -0.000 0.000 0.243 34 E C -0.685 175.965 176.600 0.083 0.000 1.580 34 E CA -0.738 55.718 56.400 0.092 0.000 0.976 34 E CB 0.981 30.754 29.700 0.121 0.000 1.509 34 E HN 0.184 nan 8.360 nan 0.000 0.520 35 K N 0.326 120.762 120.400 0.060 0.000 1.967 35 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 35 K C 0.969 177.600 176.600 0.051 0.000 1.044 35 K CA 2.280 58.593 56.287 0.042 0.000 0.942 35 K CB -0.791 31.723 32.500 0.023 0.000 0.726 35 K HN 0.654 nan 8.250 nan 0.000 0.440 36 N N -0.861 117.862 118.700 0.038 0.000 3.988 36 N HA -0.277 4.463 4.740 -0.000 0.000 0.229 36 N C -0.953 174.569 175.510 0.019 0.000 0.276 36 N CA 2.515 55.583 53.050 0.030 0.000 2.813 36 N CB -1.322 37.217 38.487 0.088 0.000 1.426 36 N HN 0.418 nan 8.380 nan 0.000 0.322 37 S N -0.248 115.472 115.700 0.034 0.000 3.278 37 S HA -0.156 4.314 4.470 -0.000 0.000 0.857 37 S C -0.194 174.422 174.600 0.027 0.000 1.108 37 S CA 0.976 59.192 58.200 0.027 0.000 1.109 37 S CB -0.276 62.934 63.200 0.016 0.000 0.774 37 S HN 0.611 nan 8.310 nan 0.000 0.261 38 K N 2.157 122.577 120.400 0.033 0.000 2.185 38 K HA 0.247 4.567 4.320 -0.000 0.000 0.245 38 K C 1.553 178.168 176.600 0.025 0.000 1.035 38 K CA 0.558 56.867 56.287 0.036 0.000 0.847 38 K CB 0.106 32.632 32.500 0.044 0.000 1.056 38 K HN 1.177 nan 8.250 nan 0.000 0.518 39 S N -2.679 113.037 115.700 0.026 0.000 2.760 39 S HA 0.124 4.594 4.470 -0.000 0.000 0.263 39 S C 0.970 175.583 174.600 0.021 0.000 1.007 39 S CA 0.452 58.663 58.200 0.019 0.000 1.358 39 S CB 0.090 63.297 63.200 0.012 0.000 1.228 39 S HN 0.856 nan 8.310 nan 0.000 0.684 40 G N 1.634 110.452 108.800 0.029 0.000 2.269 40 G HA2 0.049 4.009 3.960 -0.000 0.000 0.277 40 G HA3 0.049 4.009 3.960 -0.000 0.000 0.277 40 G C 1.301 176.215 174.900 0.024 0.000 1.008 40 G CA 0.548 45.666 45.100 0.030 0.000 0.774 40 G HN 2.080 nan 8.290 nan 0.000 0.511 41 G N -1.791 107.023 108.800 0.024 0.000 2.295 41 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.287 41 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.287 41 G C 0.171 175.077 174.900 0.011 0.000 1.055 41 G CA 1.093 46.204 45.100 0.018 0.000 0.922 41 G HN 0.990 nan 8.290 nan 0.000 0.503 42 R N -0.504 120.002 120.500 0.010 0.000 2.778 42 R HA 0.598 4.938 4.340 -0.000 0.000 0.277 42 R C 0.637 176.939 176.300 0.003 0.000 0.977 42 R CA -0.579 55.525 56.100 0.007 0.000 0.950 42 R CB 0.914 31.219 30.300 0.008 0.000 1.165 42 R HN 0.393 nan 8.270 nan 0.000 0.474 43 N N 0.014 118.715 118.700 0.002 0.000 2.514 43 N HA 0.102 4.842 4.740 -0.000 0.000 0.299 43 N C 0.077 175.586 175.510 -0.002 0.000 1.292 43 N CA -0.724 52.325 53.050 -0.002 0.000 0.963 43 N CB 0.679 39.165 38.487 -0.002 0.000 1.124 43 N HN 0.402 nan 8.380 nan 0.000 0.580 44 N N 0.872 119.570 118.700 -0.004 0.000 2.083 44 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 44 N C 0.872 176.381 175.510 -0.001 0.000 1.047 44 N CA 1.234 54.282 53.050 -0.003 0.000 0.845 44 N CB -1.178 37.306 38.487 -0.005 0.000 1.025 44 N HN 0.507 nan 8.380 nan 0.000 0.428 45 N N 0.604 119.303 118.700 -0.001 0.000 2.661 45 N HA -0.093 4.647 4.740 -0.000 0.000 0.196 45 N C 1.277 176.789 175.510 0.004 0.000 1.129 45 N CA 1.150 54.201 53.050 0.002 0.000 0.938 45 N CB -0.524 37.965 38.487 0.003 0.000 0.966 45 N HN 0.530 nan 8.380 nan 0.000 0.450 46 G N -0.282 108.520 108.800 0.004 0.000 2.328 46 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.256 46 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.256 46 G C 0.337 175.242 174.900 0.009 0.000 1.014 46 G CA 0.362 45.465 45.100 0.006 0.000 0.620 46 G HN 0.422 nan 8.290 nan 0.000 0.530 47 R N 0.177 120.684 120.500 0.011 0.000 2.643 47 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 47 R C 0.716 177.027 176.300 0.019 0.000 1.061 47 R CA -0.272 55.839 56.100 0.018 0.000 1.107 47 R CB 0.535 30.849 30.300 0.023 0.000 0.999 47 R HN 0.352 nan 8.270 nan 0.000 0.460 48 I N 1.655 122.240 120.570 0.026 0.000 2.529 48 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 48 I C 1.560 177.696 176.117 0.032 0.000 1.082 48 I CA 0.270 61.585 61.300 0.024 0.000 1.406 48 I CB 1.450 39.462 38.000 0.020 0.000 1.405 48 I HN 0.829 nan 8.210 nan 0.000 0.548 49 T N -0.551 114.011 114.554 0.013 0.000 3.071 49 T HA 0.082 4.432 4.350 -0.000 0.000 0.239 49 T C 0.707 175.405 174.700 -0.003 0.000 0.997 49 T CA 0.281 62.379 62.100 -0.003 0.000 1.134 49 T CB 0.163 69.020 68.868 -0.017 0.000 0.928 49 T HN 0.629 nan 8.240 nan 0.000 0.453 50 T N 0.695 115.250 114.554 0.002 0.000 2.824 50 T HA 0.785 5.135 4.350 -0.000 0.000 0.282 50 T C -0.524 174.163 174.700 -0.022 0.000 0.993 50 T CA -0.981 61.125 62.100 0.009 0.000 0.967 50 T CB 2.581 71.463 68.868 0.024 0.000 0.960 50 T HN 0.125 nan 8.240 nan 0.000 0.441 51 R N 0.792 121.233 120.500 -0.099 0.000 2.519 51 R HA 0.530 4.869 4.340 -0.000 0.000 0.244 51 R C 0.225 176.376 176.300 -0.248 0.000 1.241 51 R CA -0.513 55.394 56.100 -0.322 0.000 1.120 51 R CB -0.318 29.530 30.300 -0.755 0.000 1.333 51 R HN 1.012 nan 8.270 nan 0.000 0.587 52 H N -2.296 116.808 119.070 0.056 0.000 2.741 52 H HA -0.193 4.363 4.556 -0.000 0.000 0.305 52 H C -0.728 174.628 175.328 0.047 0.000 1.169 52 H CA 0.548 56.624 56.048 0.047 0.000 1.144 52 H CB -1.655 28.136 29.762 0.047 0.000 1.397 52 H HN 0.280 nan 8.280 nan 0.000 0.409 53 I N -0.317 120.311 120.570 0.097 0.000 2.533 53 I HA 0.703 4.873 4.170 -0.000 0.000 0.290 53 I C 0.085 176.242 176.117 0.068 0.000 1.056 53 I CA 0.614 61.966 61.300 0.086 0.000 1.057 53 I CB 2.184 40.226 38.000 0.071 0.000 1.240 53 I HN 0.390 nan 8.210 nan 0.000 0.423 54 G N 4.372 113.217 108.800 0.076 0.000 2.163 54 G HA2 0.604 4.564 3.960 -0.000 0.000 0.191 54 G HA3 0.604 4.564 3.960 -0.000 0.000 0.191 54 G C -0.653 174.295 174.900 0.080 0.000 1.517 54 G CA -0.060 45.081 45.100 0.068 0.000 1.024 54 G HN 1.715 nan 8.290 nan 0.000 0.664 55 G N -0.119 108.735 108.800 0.090 0.000 2.339 55 G HA2 0.744 4.704 3.960 -0.000 0.000 0.275 55 G HA3 0.744 4.704 3.960 -0.000 0.000 0.275 55 G C 0.965 175.949 174.900 0.140 0.000 1.323 55 G CA 1.577 46.742 45.100 0.108 0.000 0.927 55 G HN 2.817 nan 8.290 nan 0.000 0.486 56 G N -0.794 108.119 108.800 0.188 0.000 2.728 56 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.269 56 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.269 56 G C 0.082 175.156 174.900 0.291 0.000 1.334 56 G CA 0.791 46.050 45.100 0.265 0.000 0.974 56 G HN 1.577 nan 8.290 nan 0.000 0.550 57 H N 0.761 119.881 119.070 0.083 0.000 2.821 57 H HA 0.388 4.944 4.556 -0.000 0.000 0.373 57 H C 1.042 176.401 175.328 0.052 0.000 1.165 57 H CA -0.373 55.709 56.048 0.056 0.000 1.154 57 H CB 1.952 31.741 29.762 0.045 0.000 1.765 57 H HN 0.451 nan 8.280 nan 0.000 0.549 58 K N 1.083 121.498 120.400 0.025 0.000 2.032 58 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 58 K C -0.161 176.492 176.600 0.088 0.000 1.048 58 K CA 1.132 57.440 56.287 0.036 0.000 0.927 58 K CB 0.033 32.530 32.500 -0.004 0.000 0.712 58 K HN 0.578 nan 8.250 nan 0.000 0.441 59 Q N -1.240 118.636 119.800 0.126 0.000 3.120 59 Q HA -0.149 4.191 4.340 -0.000 0.000 0.056 59 Q C -1.379 174.678 176.000 0.095 0.000 1.648 59 Q CA 0.132 56.003 55.803 0.113 0.000 0.302 59 Q CB -0.539 28.264 28.738 0.109 0.000 0.588 59 Q HN 0.517 nan 8.270 nan 0.000 0.322 60 A N 3.919 126.788 122.820 0.083 0.000 2.273 60 A HA 0.479 4.799 4.320 -0.000 0.000 0.320 60 A C -0.905 176.744 177.584 0.109 0.000 1.358 60 A CA -0.385 51.708 52.037 0.093 0.000 0.910 60 A CB 0.360 19.403 19.000 0.070 0.000 1.159 60 A HN 0.567 nan 8.150 nan 0.000 0.526 61 Y N 2.636 122.950 120.300 0.024 0.000 2.811 61 Y HA 0.216 4.766 4.550 -0.000 0.000 0.334 61 Y C 0.593 176.521 175.900 0.046 0.000 1.247 61 Y CA 0.867 58.981 58.100 0.024 0.000 1.526 61 Y CB 0.405 38.883 38.460 0.031 0.000 1.284 61 Y HN 0.730 nan 8.280 nan 0.000 0.586 62 R N 4.774 124.925 120.500 -0.582 0.000 2.758 62 R HA 0.286 4.626 4.340 -0.000 0.000 0.265 62 R C 0.677 176.660 176.300 -0.529 0.000 1.016 62 R CA -0.621 55.288 56.100 -0.318 0.000 1.040 62 R CB 0.490 30.689 30.300 -0.168 0.000 1.152 62 R HN 0.645 nan 8.270 nan 0.000 0.503 63 I N 0.374 120.890 120.570 -0.091 0.000 2.110 63 I HA -0.077 4.093 4.170 -0.000 0.000 0.236 63 I C 0.186 176.223 176.117 -0.135 0.000 1.068 63 I CA 1.042 62.307 61.300 -0.058 0.000 1.333 63 I CB -0.485 37.521 38.000 0.009 0.000 1.054 63 I HN 0.313 nan 8.210 nan 0.000 0.402 64 V N 2.714 122.563 119.914 -0.109 0.000 3.497 64 V HA -0.211 3.909 4.120 -0.000 0.000 0.484 64 V C -0.057 175.835 176.094 -0.337 0.000 0.682 64 V CA 0.053 62.162 62.300 -0.319 0.000 2.014 64 V CB -1.176 30.259 31.823 -0.647 0.000 2.451 64 V HN 0.628 nan 8.190 nan 0.000 0.502 65 D N 5.314 125.591 120.400 -0.206 0.000 2.374 65 D HA 0.359 4.999 4.640 -0.000 0.000 0.240 65 D C 0.539 176.753 176.300 -0.143 0.000 1.229 65 D CA 0.022 53.957 54.000 -0.108 0.000 0.895 65 D CB 0.292 41.087 40.800 -0.009 0.000 1.046 65 D HN 0.337 nan 8.370 nan 0.000 0.498 66 F N 2.581 122.544 119.950 0.022 0.000 2.059 66 F HA 0.008 4.535 4.527 -0.000 0.000 0.289 66 F C 1.457 177.258 175.800 0.002 0.000 1.128 66 F CA 0.367 58.369 58.000 0.004 0.000 1.181 66 F CB -0.101 38.907 39.000 0.013 0.000 1.012 66 F HN 0.230 nan 8.300 nan 0.000 0.473 67 K N 2.329 122.860 120.400 0.218 0.000 2.237 67 K HA 0.150 4.470 4.320 -0.000 0.000 0.283 67 K C -0.577 176.073 176.600 0.083 0.000 1.080 67 K CA 0.012 56.369 56.287 0.117 0.000 0.965 67 K CB 0.079 32.633 32.500 0.088 0.000 1.098 67 K HN 0.155 nan 8.250 nan 0.000 0.434 68 R N 3.797 124.341 120.500 0.073 0.000 2.429 68 R HA 0.071 4.411 4.340 -0.000 0.000 0.302 68 R C -0.006 176.329 176.300 0.059 0.000 1.268 68 R CA -0.207 55.934 56.100 0.068 0.000 1.090 68 R CB 0.082 30.425 30.300 0.072 0.000 1.102 68 R HN 0.710 nan 8.270 nan 0.000 0.522 69 N N 1.842 120.566 118.700 0.039 0.000 2.226 69 N HA -0.057 4.683 4.740 -0.000 0.000 0.250 69 N C 0.387 175.898 175.510 0.002 0.000 1.276 69 N CA -0.126 52.934 53.050 0.016 0.000 0.924 69 N CB -0.145 38.340 38.487 -0.003 0.000 1.162 69 N HN 0.137 nan 8.380 nan 0.000 0.416 70 K N 1.027 121.392 120.400 -0.059 0.000 3.078 70 K HA -0.179 4.141 4.320 -0.000 0.000 0.261 70 K C -1.282 175.285 176.600 -0.054 0.000 0.947 70 K CA 0.433 56.632 56.287 -0.147 0.000 0.702 70 K CB -1.434 30.834 32.500 -0.387 0.000 1.318 70 K HN 0.411 nan 8.250 nan 0.000 0.473 71 D N -0.903 119.493 120.400 -0.007 0.000 2.349 71 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 71 D C 1.492 177.813 176.300 0.036 0.000 1.315 71 D CA 1.125 55.144 54.000 0.031 0.000 0.937 71 D CB 0.067 40.881 40.800 0.022 0.000 1.133 71 D HN 0.283 nan 8.370 nan 0.000 0.489 72 G N -0.795 108.031 108.800 0.044 0.000 2.280 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.282 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.282 72 G C -0.104 174.829 174.900 0.054 0.000 1.000 72 G CA 0.201 45.325 45.100 0.040 0.000 0.751 72 G HN 0.283 nan 8.290 nan 0.000 0.515 73 I N 1.197 121.823 120.570 0.094 0.000 2.447 73 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 73 I C -2.145 174.090 176.117 0.197 0.000 1.023 73 I CA -3.404 57.976 61.300 0.134 0.000 1.083 73 I CB 1.694 39.767 38.000 0.122 0.000 1.245 73 I HN -0.169 nan 8.210 nan 0.000 0.434 74 P HA 0.187 nan 4.420 nan 0.000 0.263 74 P C -0.744 176.568 177.300 0.020 0.000 1.195 74 P CA -0.050 63.083 63.100 0.055 0.000 0.762 74 P CB 0.980 32.700 31.700 0.033 0.000 0.799 75 A N 3.711 126.446 122.820 -0.142 0.000 2.374 75 A HA 0.608 4.928 4.320 -0.000 0.000 0.305 75 A C -0.450 176.987 177.584 -0.246 0.000 1.053 75 A CA -0.696 51.118 52.037 -0.372 0.000 0.726 75 A CB 1.815 20.144 19.000 -1.117 0.000 1.229 75 A HN 0.416 nan 8.150 nan 0.000 0.431 76 V N 1.828 121.629 119.914 -0.188 0.000 2.487 76 V HA 0.762 4.882 4.120 -0.000 0.000 0.298 76 V C 0.192 176.216 176.094 -0.116 0.000 1.028 76 V CA -0.647 61.581 62.300 -0.120 0.000 0.860 76 V CB 0.769 32.550 31.823 -0.071 0.000 0.991 76 V HN 1.447 nan 8.190 nan 0.000 0.427 77 V N 2.232 122.088 119.914 -0.096 0.000 2.872 77 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 77 V C 0.814 176.875 176.094 -0.055 0.000 1.072 77 V CA 0.362 62.615 62.300 -0.077 0.000 1.148 77 V CB 0.415 32.206 31.823 -0.053 0.000 0.954 77 V HN 1.045 nan 8.190 nan 0.000 0.490 78 E N 2.587 122.757 120.200 -0.050 0.000 2.306 78 E HA 0.228 4.578 4.350 -0.000 0.000 0.201 78 E C 0.661 177.265 176.600 0.006 0.000 0.874 78 E CA 0.246 56.626 56.400 -0.033 0.000 0.972 78 E CB 0.716 30.379 29.700 -0.063 0.000 0.957 78 E HN 0.931 nan 8.360 nan 0.000 0.492 79 R N -0.612 119.897 120.500 0.015 0.000 2.844 79 R HA 0.650 4.990 4.340 -0.000 0.000 0.264 79 R C -1.729 174.604 176.300 0.056 0.000 1.077 79 R CA -0.843 55.300 56.100 0.072 0.000 0.953 79 R CB 0.917 31.293 30.300 0.126 0.000 1.272 79 R HN -0.153 nan 8.270 nan 0.000 0.447 80 L N 0.157 121.431 121.223 0.086 0.000 2.505 80 L HA 0.535 4.875 4.340 -0.000 0.000 0.259 80 L C -0.915 176.002 176.870 0.077 0.000 0.952 80 L CA -0.556 54.313 54.840 0.049 0.000 0.840 80 L CB 2.215 44.294 42.059 0.032 0.000 1.358 80 L HN 0.888 nan 8.230 nan 0.000 0.409 81 E N 0.780 120.994 120.200 0.023 0.000 2.460 81 E HA 0.310 4.660 4.350 -0.000 0.000 0.277 81 E C -1.642 174.995 176.600 0.062 0.000 1.010 81 E CA -0.817 55.614 56.400 0.052 0.000 0.838 81 E CB 2.425 32.141 29.700 0.027 0.000 1.448 81 E HN 0.488 nan 8.360 nan 0.000 0.462 82 Y N 1.359 121.622 120.300 -0.062 0.000 2.434 82 Y HA 0.158 4.708 4.550 -0.000 0.000 0.341 82 Y C -0.371 175.476 175.900 -0.089 0.000 0.965 82 Y CA -0.815 57.244 58.100 -0.069 0.000 1.205 82 Y CB 0.856 39.296 38.460 -0.033 0.000 1.121 82 Y HN 0.425 nan 8.280 nan 0.000 0.507 83 D N 9.218 129.288 120.400 -0.550 0.000 2.348 83 D HA 0.065 4.705 4.640 -0.000 0.000 0.259 83 D C -1.738 174.000 176.300 -0.936 0.000 1.296 83 D CA -2.187 51.458 54.000 -0.591 0.000 0.931 83 D CB 1.310 41.843 40.800 -0.444 0.000 1.067 83 D HN 0.396 nan 8.370 nan 0.000 0.503 84 P HA -0.073 nan 4.420 nan 0.000 0.236 84 P C -0.015 177.150 177.300 -0.226 0.000 1.172 84 P CA 0.450 63.211 63.100 -0.565 0.000 0.759 84 P CB 0.288 31.869 31.700 -0.197 0.000 0.843 85 N N 0.108 118.691 118.700 -0.195 0.000 2.336 85 N HA 0.014 4.754 4.740 -0.000 0.000 0.189 85 N C 0.645 176.156 175.510 0.001 0.000 1.113 85 N CA 0.113 53.153 53.050 -0.018 0.000 0.858 85 N CB 0.060 38.596 38.487 0.082 0.000 0.970 85 N HN 0.338 nan 8.380 nan 0.000 0.471 86 R N -1.411 119.044 120.500 -0.076 0.000 2.604 86 R HA 0.359 4.699 4.340 -0.000 0.000 0.270 86 R C 0.072 176.389 176.300 0.029 0.000 1.052 86 R CA -0.482 55.615 56.100 -0.004 0.000 0.902 86 R CB 0.837 31.139 30.300 0.002 0.000 1.233 86 R HN -0.034 nan 8.270 nan 0.000 0.455 87 S N 1.598 117.323 115.700 0.042 0.000 2.356 87 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 87 S C 1.413 176.014 174.600 0.002 0.000 1.032 87 S CA 0.725 58.910 58.200 -0.025 0.000 1.005 87 S CB -0.463 62.570 63.200 -0.278 0.000 0.867 87 S HN 0.831 nan 8.310 nan 0.000 0.449 88 A N 2.268 125.088 122.820 0.000 0.000 2.433 88 A HA 0.301 4.621 4.320 -0.000 0.000 0.250 88 A C 0.622 178.262 177.584 0.094 0.000 1.113 88 A CA -0.047 52.009 52.037 0.031 0.000 0.794 88 A CB -0.291 18.734 19.000 0.043 0.000 1.067 88 A HN 0.623 nan 8.150 nan 0.000 0.510 89 N N -1.883 116.861 118.700 0.074 0.000 2.717 89 N HA 0.748 5.488 4.740 -0.000 0.000 0.314 89 N C -1.042 174.454 175.510 -0.024 0.000 1.324 89 N CA -0.567 52.531 53.050 0.080 0.000 0.902 89 N CB 0.913 39.445 38.487 0.075 0.000 1.126 89 N HN 0.565 nan 8.380 nan 0.000 0.579 90 I N -0.527 120.003 120.570 -0.067 0.000 2.908 90 I HA 0.477 4.647 4.170 -0.000 0.000 0.300 90 I C -1.641 174.398 176.117 -0.129 0.000 1.385 90 I CA -0.395 60.802 61.300 -0.171 0.000 1.004 90 I CB 2.113 39.882 38.000 -0.385 0.000 1.309 90 I HN 0.562 nan 8.210 nan 0.000 0.449 91 A N 4.821 127.586 122.820 -0.093 0.000 2.454 91 A HA 0.824 5.144 4.320 -0.000 0.000 0.302 91 A C -1.897 175.733 177.584 0.077 0.000 1.079 91 A CA -0.505 51.524 52.037 -0.014 0.000 0.731 91 A CB 1.708 20.700 19.000 -0.013 0.000 1.299 91 A HN 0.503 nan 8.150 nan 0.000 0.413 92 L N 2.135 123.395 121.223 0.062 0.000 2.276 92 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 92 L C 0.985 177.811 176.870 -0.072 0.000 1.061 92 L CA 0.309 55.156 54.840 0.013 0.000 0.807 92 L CB 1.541 43.549 42.059 -0.086 0.000 1.177 92 L HN 0.603 nan 8.230 nan 0.000 0.429 93 V N 5.920 125.771 119.914 -0.106 0.000 2.426 93 V HA 0.119 4.239 4.120 -0.000 0.000 0.242 93 V C 0.650 176.605 176.094 -0.232 0.000 1.036 93 V CA 0.456 62.645 62.300 -0.184 0.000 1.044 93 V CB -0.069 31.622 31.823 -0.220 0.000 0.688 93 V HN 0.865 nan 8.190 nan 0.000 0.462 94 L N 0.848 121.982 121.223 -0.149 0.000 3.339 94 L HA -0.237 4.103 4.340 -0.000 0.000 0.610 94 L C -0.997 175.816 176.870 -0.095 0.000 1.015 94 L CA 0.692 55.483 54.840 -0.081 0.000 1.223 94 L CB -1.225 40.782 42.059 -0.086 0.000 1.327 94 L HN 0.401 nan 8.230 nan 0.000 0.716 95 Y N 4.415 124.692 120.300 -0.039 0.000 2.326 95 Y HA 0.260 4.810 4.550 -0.000 0.000 0.333 95 Y C 1.570 177.458 175.900 -0.020 0.000 1.240 95 Y CA -0.495 57.589 58.100 -0.025 0.000 1.365 95 Y CB 0.511 38.957 38.460 -0.022 0.000 1.289 95 Y HN 0.354 nan 8.280 nan 0.000 0.548 96 K N 1.513 121.992 120.400 0.132 0.000 2.668 96 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 96 K C -0.216 176.429 176.600 0.075 0.000 1.016 96 K CA 0.625 56.956 56.287 0.073 0.000 1.131 96 K CB -0.343 32.185 32.500 0.048 0.000 0.891 96 K HN 0.735 nan 8.250 nan 0.000 0.499 97 D N -1.299 119.162 120.400 0.102 0.000 2.931 97 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 97 D C 1.270 177.594 176.300 0.041 0.000 1.494 97 D CA 1.066 55.099 54.000 0.054 0.000 1.260 97 D CB 0.321 41.135 40.800 0.024 0.000 0.953 97 D HN 0.058 nan 8.370 nan 0.000 0.240 98 G N -0.402 108.420 108.800 0.037 0.000 2.789 98 G HA2 0.103 4.063 3.960 -0.000 0.000 0.164 98 G HA3 0.103 4.063 3.960 -0.000 0.000 0.164 98 G C -0.090 174.833 174.900 0.038 0.000 1.279 98 G CA -0.051 45.065 45.100 0.027 0.000 0.741 98 G HN 0.346 nan 8.290 nan 0.000 0.685 99 E N 0.816 121.019 120.200 0.005 0.000 2.458 99 E HA 0.187 4.537 4.350 -0.000 0.000 0.264 99 E C -0.539 176.116 176.600 0.092 0.000 1.097 99 E CA 0.430 56.836 56.400 0.010 0.000 0.973 99 E CB 0.327 29.992 29.700 -0.060 0.000 0.963 99 E HN 0.234 nan 8.360 nan 0.000 0.451 100 R N 2.997 123.533 120.500 0.060 0.000 2.515 100 R HA 0.394 4.734 4.340 -0.000 0.000 0.291 100 R C -0.521 175.761 176.300 -0.031 0.000 1.046 100 R CA -0.657 55.469 56.100 0.044 0.000 0.914 100 R CB 1.783 32.029 30.300 -0.089 0.000 1.191 100 R HN 0.469 nan 8.270 nan 0.000 0.435 101 R N 1.339 121.859 120.500 0.034 0.000 2.902 101 R HA 0.390 4.730 4.340 -0.000 0.000 0.258 101 R C -0.840 175.441 176.300 -0.032 0.000 1.071 101 R CA -1.087 54.998 56.100 -0.025 0.000 1.024 101 R CB 1.224 31.561 30.300 0.061 0.000 1.184 101 R HN 0.344 nan 8.270 nan 0.000 0.492 102 Y N 1.364 121.615 120.300 -0.080 0.000 2.452 102 Y HA 0.204 4.754 4.550 -0.000 0.000 0.348 102 Y C 0.231 176.040 175.900 -0.152 0.000 0.985 102 Y CA -0.882 57.141 58.100 -0.129 0.000 1.214 102 Y CB 0.287 38.652 38.460 -0.159 0.000 1.136 102 Y HN 0.354 nan 8.280 nan 0.000 0.523 103 I N 4.621 125.223 120.570 0.054 0.000 2.428 103 I HA 0.310 4.480 4.170 -0.000 0.000 0.296 103 I C -1.006 175.053 176.117 -0.096 0.000 0.985 103 I CA -1.009 60.263 61.300 -0.047 0.000 1.260 103 I CB 1.071 39.047 38.000 -0.041 0.000 1.389 103 I HN 0.380 nan 8.210 nan 0.000 0.484 104 L N 7.963 129.102 121.223 -0.142 0.000 2.454 104 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 104 L C 0.362 177.210 176.870 -0.037 0.000 1.139 104 L CA 0.096 54.858 54.840 -0.130 0.000 0.911 104 L CB -0.675 41.281 42.059 -0.171 0.000 1.262 104 L HN 0.768 nan 8.230 nan 0.000 0.453 105 A N 7.637 130.457 122.820 0.000 0.000 2.580 105 A HA 0.315 4.635 4.320 -0.000 0.000 0.244 105 A C -2.082 175.593 177.584 0.151 0.000 1.045 105 A CA -0.432 51.639 52.037 0.055 0.000 0.761 105 A CB -0.759 18.254 19.000 0.021 0.000 0.962 105 A HN 0.630 nan 8.150 nan 0.000 0.512 106 P HA 0.283 nan 4.420 nan 0.000 0.346 106 P C 0.725 178.024 177.300 -0.001 0.000 1.325 106 P CA -0.338 62.845 63.100 0.138 0.000 0.803 106 P CB 0.456 32.247 31.700 0.151 0.000 1.856 107 K N -1.058 119.294 120.400 -0.079 0.000 2.103 107 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 107 K C 1.075 177.653 176.600 -0.035 0.000 1.052 107 K CA 1.201 57.448 56.287 -0.066 0.000 0.945 107 K CB -1.184 31.256 32.500 -0.099 0.000 0.722 107 K HN 0.357 nan 8.250 nan 0.000 0.443 108 G N 2.092 110.877 108.800 -0.025 0.000 2.663 108 G HA2 0.349 4.309 3.960 -0.000 0.000 0.320 108 G HA3 0.349 4.309 3.960 -0.000 0.000 0.320 108 G C 0.256 175.155 174.900 -0.003 0.000 0.937 108 G CA -0.623 44.468 45.100 -0.015 0.000 1.332 108 G HN 0.158 nan 8.290 nan 0.000 0.461 109 L N 1.498 122.719 121.223 -0.004 0.000 2.599 109 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 109 L C 1.768 178.635 176.870 -0.004 0.000 1.141 109 L CA -0.003 54.837 54.840 0.001 0.000 0.877 109 L CB -0.255 41.805 42.059 0.002 0.000 1.009 109 L HN 0.408 nan 8.230 nan 0.000 0.447 110 K N 2.106 122.501 120.400 -0.008 0.000 2.527 110 K HA 0.136 4.456 4.320 -0.000 0.000 0.278 110 K C 0.015 176.608 176.600 -0.012 0.000 0.981 110 K CA 0.076 56.356 56.287 -0.011 0.000 1.009 110 K CB 0.567 33.059 32.500 -0.013 0.000 0.895 110 K HN 0.112 nan 8.250 nan 0.000 0.493 111 A N 3.245 126.057 122.820 -0.012 0.000 2.260 111 A HA 0.536 4.856 4.320 -0.000 0.000 0.312 111 A C 0.707 178.281 177.584 -0.017 0.000 1.321 111 A CA 0.256 52.285 52.037 -0.014 0.000 0.928 111 A CB 0.401 19.397 19.000 -0.008 0.000 1.158 111 A HN 0.993 nan 8.150 nan 0.000 0.542 112 G N 2.133 110.919 108.800 -0.024 0.000 2.273 112 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.162 112 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.162 112 G C -0.448 174.435 174.900 -0.028 0.000 1.006 112 G CA -0.238 44.847 45.100 -0.025 0.000 0.704 112 G HN 0.652 nan 8.290 nan 0.000 0.487 113 D N 1.298 121.680 120.400 -0.030 0.000 2.401 113 D HA 0.275 4.915 4.640 -0.000 0.000 0.254 113 D C 0.486 176.761 176.300 -0.043 0.000 1.192 113 D CA 0.564 54.546 54.000 -0.030 0.000 0.885 113 D CB 1.016 41.801 40.800 -0.026 0.000 1.147 113 D HN 0.394 nan 8.370 nan 0.000 0.478 114 Q N 2.801 122.580 119.800 -0.036 0.000 2.377 114 Q HA 0.341 4.680 4.340 -0.000 0.000 0.249 114 Q C -0.161 175.815 176.000 -0.039 0.000 1.005 114 Q CA -0.458 55.319 55.803 -0.042 0.000 0.912 114 Q CB 0.430 29.152 28.738 -0.027 0.000 1.223 114 Q HN 0.579 nan 8.270 nan 0.000 0.459 115 I N -0.486 120.047 120.570 -0.063 0.000 2.982 115 I HA 0.628 4.798 4.170 -0.000 0.000 0.312 115 I C -0.808 175.286 176.117 -0.039 0.000 1.041 115 I CA -0.844 60.428 61.300 -0.047 0.000 1.053 115 I CB 2.144 40.109 38.000 -0.058 0.000 1.248 115 I HN 0.533 nan 8.210 nan 0.000 0.471 116 Q N 0.930 120.730 119.800 0.000 0.000 2.685 116 Q HA 0.512 4.852 4.340 -0.000 0.000 0.301 116 Q C -1.798 174.237 176.000 0.058 0.000 0.924 116 Q CA -0.875 54.953 55.803 0.040 0.000 0.755 116 Q CB 2.617 31.380 28.738 0.041 0.000 1.470 116 Q HN 0.952 nan 8.270 nan 0.000 0.434 117 S N -0.975 114.772 115.700 0.079 0.000 2.546 117 S HA 0.960 5.430 4.470 -0.000 0.000 0.272 117 S C -0.577 174.055 174.600 0.055 0.000 1.140 117 S CA -0.160 58.080 58.200 0.066 0.000 0.920 117 S CB 2.080 65.327 63.200 0.077 0.000 1.083 117 S HN 1.018 nan 8.310 nan 0.000 0.476 118 G N 0.473 109.298 108.800 0.041 0.000 2.340 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.300 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.300 118 G C -0.050 174.866 174.900 0.025 0.000 1.488 118 G CA -0.165 44.953 45.100 0.031 0.000 0.878 118 G HN 1.171 nan 8.290 nan 0.000 0.618 119 V N 0.587 120.513 119.914 0.020 0.000 2.568 119 V HA -0.090 4.030 4.120 -0.000 0.000 0.253 119 V C 2.379 178.482 176.094 0.016 0.000 1.072 119 V CA 2.735 65.045 62.300 0.016 0.000 1.084 119 V CB -0.736 31.094 31.823 0.012 0.000 0.676 119 V HN 0.878 nan 8.190 nan 0.000 0.469 120 D N 0.952 121.362 120.400 0.017 0.000 2.429 120 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 120 D C 1.176 177.487 176.300 0.019 0.000 1.076 120 D CA 0.871 54.881 54.000 0.016 0.000 0.955 120 D CB -0.468 40.340 40.800 0.014 0.000 1.076 120 D HN 0.548 nan 8.370 nan 0.000 0.448 121 A N 0.752 123.585 122.820 0.022 0.000 6.880 121 A HA 0.142 4.461 4.320 -0.000 0.000 0.254 121 A C 0.758 178.355 177.584 0.020 0.000 2.140 121 A CA 0.978 53.030 52.037 0.025 0.000 0.766 121 A CB -1.532 17.486 19.000 0.030 0.000 0.986 121 A HN 1.149 nan 8.150 nan 0.000 0.395 122 A N -1.491 121.341 122.820 0.020 0.000 2.768 122 A HA 0.727 5.047 4.320 -0.000 0.000 0.239 122 A C 1.060 178.654 177.584 0.018 0.000 1.794 122 A CA 0.826 52.872 52.037 0.016 0.000 0.853 122 A CB 0.068 19.076 19.000 0.012 0.000 1.725 122 A HN 2.050 nan 8.150 nan 0.000 0.648 123 I N -1.759 118.820 120.570 0.015 0.000 4.765 123 I HA 0.140 4.310 4.170 -0.000 0.000 0.349 123 I C 0.604 176.730 176.117 0.014 0.000 1.278 123 I CA 0.050 61.359 61.300 0.016 0.000 1.331 123 I CB 0.032 38.040 38.000 0.013 0.000 1.570 123 I HN 0.666 nan 8.210 nan 0.000 0.538 124 K N 2.976 123.383 120.400 0.011 0.000 2.276 124 K HA 0.284 4.604 4.320 -0.000 0.000 0.259 124 K C -2.344 174.264 176.600 0.014 0.000 1.001 124 K CA -1.192 55.099 56.287 0.007 0.000 0.927 124 K CB -0.476 32.026 32.500 0.003 0.000 0.969 124 K HN -0.066 nan 8.250 nan 0.000 0.490 125 P HA -0.046 nan 4.420 nan 0.000 0.267 125 P C 0.471 177.795 177.300 0.039 0.000 1.200 125 P CA 0.913 64.021 63.100 0.013 0.000 0.772 125 P CB 0.322 32.012 31.700 -0.017 0.000 0.855 126 G N 0.840 109.696 108.800 0.093 0.000 2.136 126 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 126 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 126 G C -0.119 174.821 174.900 0.066 0.000 0.989 126 G CA -0.311 44.851 45.100 0.103 0.000 0.682 126 G HN 0.606 nan 8.290 nan 0.000 0.522 127 N N 0.693 119.435 118.700 0.070 0.000 2.407 127 N HA 0.572 5.312 4.740 -0.000 0.000 0.277 127 N C -0.189 175.359 175.510 0.065 0.000 0.995 127 N CA -0.107 52.974 53.050 0.053 0.000 0.903 127 N CB 1.523 40.033 38.487 0.038 0.000 1.218 127 N HN 0.134 nan 8.380 nan 0.000 0.487 128 T N 3.059 117.648 114.554 0.058 0.000 2.882 128 T HA 0.757 5.107 4.350 -0.000 0.000 0.287 128 T C 0.024 174.755 174.700 0.051 0.000 0.992 128 T CA -0.461 61.674 62.100 0.058 0.000 1.076 128 T CB 0.275 69.174 68.868 0.053 0.000 0.961 128 T HN 0.431 nan 8.240 nan 0.000 0.490 129 L N 0.298 121.549 121.223 0.048 0.000 2.731 129 L HA 0.590 4.930 4.340 -0.000 0.000 0.256 129 L C -3.125 173.765 176.870 0.034 0.000 0.947 129 L CA -2.508 52.355 54.840 0.038 0.000 0.914 129 L CB 1.550 43.630 42.059 0.034 0.000 1.470 129 L HN 0.274 nan 8.230 nan 0.000 0.421 130 P HA 0.075 nan 4.420 nan 0.000 0.264 130 P C 0.462 177.776 177.300 0.024 0.000 1.183 130 P CA 0.103 63.217 63.100 0.022 0.000 0.763 130 P CB 0.787 32.496 31.700 0.015 0.000 0.807 131 M N 1.853 121.468 119.600 0.025 0.000 2.446 131 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 131 M C 2.191 178.504 176.300 0.023 0.000 1.066 131 M CA 1.432 56.749 55.300 0.027 0.000 1.087 131 M CB -0.481 32.136 32.600 0.029 0.000 1.406 131 M HN 0.281 nan 8.290 nan 0.000 0.459 132 R N 1.275 121.785 120.500 0.017 0.000 2.153 132 R HA -0.178 4.162 4.340 -0.000 0.000 0.252 132 R C 0.888 177.196 176.300 0.013 0.000 1.158 132 R CA 1.716 57.823 56.100 0.011 0.000 0.975 132 R CB -0.291 30.011 30.300 0.004 0.000 0.871 132 R HN 0.371 nan 8.270 nan 0.000 0.450 133 N N -0.064 118.646 118.700 0.016 0.000 2.203 133 N HA 0.136 4.876 4.740 -0.000 0.000 0.207 133 N C -0.362 175.159 175.510 0.019 0.000 1.130 133 N CA 0.250 53.310 53.050 0.016 0.000 0.861 133 N CB 0.522 39.019 38.487 0.016 0.000 1.005 133 N HN 0.403 nan 8.380 nan 0.000 0.507 134 I N -1.256 119.327 120.570 0.023 0.000 2.406 134 I HA 0.568 4.738 4.170 -0.000 0.000 0.290 134 I C -2.463 173.668 176.117 0.024 0.000 0.999 134 I CA -2.226 59.089 61.300 0.025 0.000 1.124 134 I CB 1.893 39.912 38.000 0.031 0.000 1.289 134 I HN -0.301 nan 8.210 nan 0.000 0.441 135 P HA -0.052 nan 4.420 nan 0.000 0.269 135 P C 0.016 177.330 177.300 0.023 0.000 1.205 135 P CA -0.052 63.059 63.100 0.020 0.000 0.780 135 P CB 0.783 32.493 31.700 0.017 0.000 0.858 136 V N -1.700 118.228 119.914 0.022 0.000 2.686 136 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 136 V C 1.338 177.448 176.094 0.025 0.000 1.055 136 V CA 0.576 62.891 62.300 0.025 0.000 1.050 136 V CB -0.103 31.734 31.823 0.024 0.000 0.984 136 V HN 1.018 nan 8.190 nan 0.000 0.482 137 G N 2.864 111.682 108.800 0.030 0.000 2.258 137 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.233 137 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.233 137 G C 0.492 175.414 174.900 0.036 0.000 1.006 137 G CA 0.108 45.227 45.100 0.032 0.000 0.620 137 G HN 1.272 nan 8.290 nan 0.000 0.511 138 S N 1.944 117.664 115.700 0.033 0.000 2.546 138 S HA 0.433 4.903 4.470 -0.000 0.000 0.290 138 S C 0.829 175.459 174.600 0.050 0.000 1.290 138 S CA 0.769 58.989 58.200 0.034 0.000 1.069 138 S CB 1.011 64.230 63.200 0.032 0.000 0.846 138 S HN 1.327 nan 8.310 nan 0.000 0.495 139 T N 0.908 115.491 114.554 0.049 0.000 2.749 139 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 139 T C 0.696 175.439 174.700 0.071 0.000 0.936 139 T CA -0.874 61.276 62.100 0.083 0.000 1.060 139 T CB 0.260 69.168 68.868 0.066 0.000 0.904 139 T HN 0.390 nan 8.240 nan 0.000 0.500 140 V N 2.162 122.138 119.914 0.103 0.000 5.806 140 V HA 0.585 4.704 4.120 -0.000 0.000 0.274 140 V C 0.989 177.175 176.094 0.152 0.000 1.486 140 V CA 0.138 62.505 62.300 0.112 0.000 0.635 140 V CB -0.059 31.828 31.823 0.107 0.000 1.369 140 V HN 1.139 nan 8.190 nan 0.000 0.377 141 H N -1.508 117.608 119.070 0.076 0.000 5.243 141 H HA 0.221 4.777 4.556 -0.000 0.000 0.088 141 H C -0.040 175.331 175.328 0.072 0.000 1.308 141 H CA 0.079 56.173 56.048 0.078 0.000 0.628 141 H CB 0.132 29.934 29.762 0.066 0.000 1.525 141 H HN 0.570 nan 8.280 nan 0.000 0.092 142 N N 2.066 120.873 118.700 0.178 0.000 3.025 142 N HA 0.146 4.886 4.740 -0.000 0.000 0.315 142 N C -1.163 174.383 175.510 0.061 0.000 1.511 142 N CA -0.035 53.056 53.050 0.068 0.000 1.097 142 N CB 0.092 38.575 38.487 -0.008 0.000 1.395 142 N HN 0.146 nan 8.380 nan 0.000 0.511 143 V N 1.023 120.971 119.914 0.057 0.000 2.681 143 V HA -0.087 4.033 4.120 -0.000 0.000 0.306 143 V C 1.002 177.093 176.094 -0.006 0.000 1.077 143 V CA 0.368 62.683 62.300 0.025 0.000 1.224 143 V CB 0.120 31.950 31.823 0.011 0.000 0.879 143 V HN 0.440 nan 8.190 nan 0.000 0.494 144 E N 3.481 123.677 120.200 -0.007 0.000 2.283 144 E HA 0.397 4.747 4.350 -0.000 0.000 0.271 144 E C 0.480 177.052 176.600 -0.047 0.000 1.031 144 E CA -0.595 55.789 56.400 -0.026 0.000 0.868 144 E CB 1.327 31.024 29.700 -0.005 0.000 1.094 144 E HN 0.652 nan 8.360 nan 0.000 0.401 145 M N 1.440 121.001 119.600 -0.066 0.000 2.691 145 M HA 0.154 4.634 4.480 -0.000 0.000 0.261 145 M C 0.154 176.398 176.300 -0.093 0.000 1.227 145 M CA 0.403 55.645 55.300 -0.097 0.000 1.197 145 M CB 0.534 33.069 32.600 -0.107 0.000 1.294 145 M HN 0.100 nan 8.290 nan 0.000 0.508 146 K N 1.218 121.582 120.400 -0.059 0.000 2.206 146 K HA 0.294 4.614 4.320 -0.000 0.000 0.264 146 K C -1.996 174.593 176.600 -0.019 0.000 0.967 146 K CA -2.004 54.261 56.287 -0.036 0.000 0.844 146 K CB 1.059 33.546 32.500 -0.021 0.000 1.099 146 K HN -0.147 nan 8.250 nan 0.000 0.441 147 P HA -0.187 nan 4.420 nan 0.000 0.224 147 P C 0.557 177.859 177.300 0.004 0.000 1.138 147 P CA 1.192 64.291 63.100 -0.002 0.000 0.780 147 P CB 0.365 32.065 31.700 -0.001 0.000 0.755 148 G N -1.394 107.408 108.800 0.004 0.000 3.584 148 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.201 148 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.201 148 G C 1.094 176.001 174.900 0.013 0.000 1.176 148 G CA -0.155 44.952 45.100 0.011 0.000 0.902 148 G HN 0.157 nan 8.290 nan 0.000 0.678 149 K N 0.529 120.929 120.400 0.001 0.000 2.520 149 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 149 K C 1.829 178.427 176.600 -0.003 0.000 1.043 149 K CA 1.364 57.648 56.287 -0.006 0.000 0.944 149 K CB -0.217 32.269 32.500 -0.024 0.000 0.770 149 K HN 0.514 nan 8.250 nan 0.000 0.480 150 G N -1.150 107.659 108.800 0.016 0.000 2.391 150 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.204 150 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.204 150 G C 0.379 175.304 174.900 0.041 0.000 1.012 150 G CA -0.230 44.903 45.100 0.054 0.000 0.651 150 G HN 0.811 nan 8.290 nan 0.000 0.494 151 G N -0.248 108.526 108.800 -0.043 0.000 3.292 151 G HA2 0.412 4.372 3.960 -0.000 0.000 0.636 151 G HA3 0.412 4.372 3.960 -0.000 0.000 0.636 151 G C -0.444 174.333 174.900 -0.205 0.000 1.069 151 G CA 0.643 45.708 45.100 -0.058 0.000 0.890 151 G HN 1.733 nan 8.290 nan 0.000 0.427 152 Q N 0.302 119.976 119.800 -0.209 0.000 2.616 152 Q HA 0.806 5.146 4.340 -0.000 0.000 0.250 152 Q C -0.472 175.443 176.000 -0.143 0.000 0.991 152 Q CA -0.842 54.792 55.803 -0.282 0.000 0.707 152 Q CB 2.282 30.828 28.738 -0.320 0.000 1.247 152 Q HN 0.996 nan 8.270 nan 0.000 0.491 153 L N 0.841 122.012 121.223 -0.087 0.000 2.735 153 L HA 0.671 5.011 4.340 -0.000 0.000 0.258 153 L C -1.209 175.664 176.870 0.004 0.000 0.920 153 L CA 0.491 55.307 54.840 -0.041 0.000 0.958 153 L CB 2.147 44.182 42.059 -0.039 0.000 1.499 153 L HN 0.778 nan 8.230 nan 0.000 0.441 154 A N 3.826 126.651 122.820 0.008 0.000 2.108 154 A HA -0.165 4.154 4.320 -0.000 0.000 0.270 154 A C 0.691 178.332 177.584 0.095 0.000 1.390 154 A CA 1.606 53.668 52.037 0.042 0.000 0.729 154 A CB -1.131 17.898 19.000 0.048 0.000 1.185 154 A HN 0.817 nan 8.150 nan 0.000 0.318 155 R N 0.170 120.720 120.500 0.084 0.000 2.568 155 R HA 0.209 4.549 4.340 -0.000 0.000 0.254 155 R C 0.914 177.272 176.300 0.098 0.000 0.925 155 R CA 0.412 56.584 56.100 0.120 0.000 1.025 155 R CB 0.294 30.678 30.300 0.140 0.000 1.428 155 R HN 0.650 nan 8.270 nan 0.000 0.573 156 S N 1.540 117.279 115.700 0.066 0.000 2.572 156 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 156 S C 0.414 175.028 174.600 0.024 0.000 1.341 156 S CA -0.399 57.820 58.200 0.033 0.000 1.043 156 S CB 0.611 63.828 63.200 0.028 0.000 0.887 156 S HN 0.367 nan 8.310 nan 0.000 0.516 157 A N 3.303 126.092 122.820 -0.051 0.000 2.572 157 A HA 0.413 4.733 4.320 -0.000 0.000 0.256 157 A C 1.600 179.196 177.584 0.020 0.000 1.041 157 A CA 0.629 52.632 52.037 -0.056 0.000 0.790 157 A CB -1.475 17.383 19.000 -0.237 0.000 0.947 157 A HN 2.086 nan 8.150 nan 0.000 0.518 158 G N 2.062 110.900 108.800 0.064 0.000 2.217 158 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 158 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 158 G C 0.742 175.759 174.900 0.194 0.000 0.990 158 G CA 0.921 46.080 45.100 0.098 0.000 0.627 158 G HN 2.100 nan 8.290 nan 0.000 0.522 159 T N -0.977 113.684 114.554 0.178 0.000 2.667 159 T HA 0.565 4.915 4.350 -0.000 0.000 0.305 159 T C -0.058 174.843 174.700 0.335 0.000 1.022 159 T CA 0.866 63.086 62.100 0.199 0.000 0.995 159 T CB 1.295 70.207 68.868 0.073 0.000 1.026 159 T HN 1.955 nan 8.240 nan 0.000 0.527 160 Y N -3.745 116.570 120.300 0.025 0.000 2.643 160 Y HA 0.538 5.088 4.550 -0.000 0.000 0.347 160 Y C -1.977 173.935 175.900 0.020 0.000 1.208 160 Y CA -1.724 56.385 58.100 0.014 0.000 1.245 160 Y CB 0.239 38.688 38.460 -0.017 0.000 1.369 160 Y HN 0.566 nan 8.280 nan 0.000 0.487 161 V N 3.080 123.025 119.914 0.050 0.000 2.680 161 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 161 V C -0.636 175.505 176.094 0.078 0.000 1.052 161 V CA -0.756 61.531 62.300 -0.022 0.000 0.908 161 V CB 1.908 33.723 31.823 -0.013 0.000 1.001 161 V HN 0.841 nan 8.190 nan 0.000 0.431 162 Q N 2.677 122.507 119.800 0.050 0.000 2.309 162 Q HA 0.623 4.962 4.340 -0.000 0.000 0.264 162 Q C -1.140 174.885 176.000 0.041 0.000 1.008 162 Q CA -0.628 55.220 55.803 0.075 0.000 0.853 162 Q CB 2.642 31.434 28.738 0.089 0.000 1.314 162 Q HN 0.629 nan 8.270 nan 0.000 0.448 163 I N 3.172 123.768 120.570 0.043 0.000 2.307 163 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 163 I C 0.836 176.972 176.117 0.031 0.000 1.054 163 I CA -0.206 61.114 61.300 0.034 0.000 1.218 163 I CB 0.997 39.019 38.000 0.035 0.000 1.398 163 I HN 0.509 nan 8.210 nan 0.000 0.475 164 V N 4.933 124.863 119.914 0.027 0.000 2.446 164 V HA 0.159 4.279 4.120 -0.000 0.000 0.244 164 V C 1.022 177.131 176.094 0.026 0.000 1.039 164 V CA 1.036 63.351 62.300 0.025 0.000 1.045 164 V CB -0.415 31.421 31.823 0.021 0.000 0.681 164 V HN 0.800 nan 8.190 nan 0.000 0.459 165 A N 0.430 123.267 122.820 0.029 0.000 2.569 165 A HA 0.854 5.174 4.320 -0.000 0.000 0.290 165 A C 0.088 177.697 177.584 0.041 0.000 1.136 165 A CA -0.359 51.697 52.037 0.033 0.000 0.710 165 A CB 1.364 20.384 19.000 0.032 0.000 1.303 165 A HN 0.392 nan 8.150 nan 0.000 0.413 166 R N 0.553 121.079 120.500 0.044 0.000 2.521 166 R HA 0.177 4.517 4.340 -0.000 0.000 0.436 166 R C -1.356 174.976 176.300 0.053 0.000 0.917 166 R CA -0.406 55.725 56.100 0.053 0.000 1.080 166 R CB 0.102 30.427 30.300 0.041 0.000 1.530 166 R HN 0.520 nan 8.270 nan 0.000 0.596 167 D N 1.644 122.076 120.400 0.055 0.000 2.401 167 D HA 0.346 4.986 4.640 -0.000 0.000 0.254 167 D C 0.713 177.052 176.300 0.064 0.000 1.192 167 D CA 2.409 56.438 54.000 0.049 0.000 0.885 167 D CB 1.315 42.141 40.800 0.044 0.000 1.147 167 D HN 0.581 nan 8.370 nan 0.000 0.478 168 G N 2.474 111.299 108.800 0.041 0.000 2.627 168 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.214 168 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.214 168 G C 0.632 175.526 174.900 -0.009 0.000 1.331 168 G CA 0.074 45.190 45.100 0.027 0.000 0.891 168 G HN 0.707 nan 8.290 nan 0.000 0.539 169 A N -0.829 121.934 122.820 -0.094 0.000 2.239 169 A HA 0.494 4.814 4.320 -0.000 0.000 0.209 169 A C 0.728 178.164 177.584 -0.247 0.000 1.171 169 A CA 1.118 53.036 52.037 -0.199 0.000 0.768 169 A CB -0.269 18.548 19.000 -0.305 0.000 0.790 169 A HN 0.739 nan 8.150 nan 0.000 0.478 170 Y N -2.184 118.126 120.300 0.016 0.000 2.457 170 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 170 Y C -0.055 175.849 175.900 0.007 0.000 1.119 170 Y CA -1.066 57.041 58.100 0.011 0.000 1.143 170 Y CB 2.002 40.481 38.460 0.032 0.000 1.230 170 Y HN -0.140 nan 8.280 nan 0.000 0.469 171 V N 1.769 121.812 119.914 0.215 0.000 2.495 171 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 171 V C -0.321 175.812 176.094 0.066 0.000 1.031 171 V CA -0.743 61.621 62.300 0.105 0.000 0.871 171 V CB 2.046 33.910 31.823 0.068 0.000 0.988 171 V HN 0.826 nan 8.190 nan 0.000 0.432 172 T N 6.064 120.645 114.554 0.046 0.000 2.767 172 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 172 T C -0.708 174.000 174.700 0.014 0.000 0.973 172 T CA -0.571 61.541 62.100 0.020 0.000 0.996 172 T CB 0.656 69.538 68.868 0.023 0.000 0.927 172 T HN 0.471 nan 8.240 nan 0.000 0.456 173 L N 1.374 122.597 121.223 -0.000 0.000 2.301 173 L HA 0.755 5.095 4.340 -0.000 0.000 0.264 173 L C -0.221 176.641 176.870 -0.012 0.000 1.016 173 L CA -1.480 53.359 54.840 -0.001 0.000 0.821 173 L CB 1.273 43.331 42.059 -0.002 0.000 1.346 173 L HN 0.714 nan 8.230 nan 0.000 0.429 174 R N 0.957 121.447 120.500 -0.016 0.000 2.207 174 R HA 0.680 5.020 4.340 -0.000 0.000 0.334 174 R C -1.044 175.212 176.300 -0.074 0.000 1.013 174 R CA -0.213 55.866 56.100 -0.034 0.000 0.858 174 R CB 0.480 30.768 30.300 -0.020 0.000 1.094 174 R HN 0.714 nan 8.270 nan 0.000 0.457 175 L N 4.301 125.476 121.223 -0.079 0.000 2.360 175 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 175 L C 1.522 178.301 176.870 -0.153 0.000 1.057 175 L CA -1.107 53.668 54.840 -0.109 0.000 0.803 175 L CB 1.144 43.161 42.059 -0.071 0.000 1.207 175 L HN 0.566 nan 8.230 nan 0.000 0.445 176 R N 0.897 121.271 120.500 -0.210 0.000 2.154 176 R HA -0.162 4.178 4.340 -0.000 0.000 0.248 176 R C 2.264 178.499 176.300 -0.110 0.000 1.155 176 R CA 1.755 57.722 56.100 -0.222 0.000 0.979 176 R CB -0.740 29.440 30.300 -0.200 0.000 0.869 176 R HN 0.880 nan 8.270 nan 0.000 0.452 177 S N -1.358 114.297 115.700 -0.075 0.000 2.474 177 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 177 S C 1.535 176.112 174.600 -0.038 0.000 0.997 177 S CA 1.442 59.617 58.200 -0.042 0.000 0.949 177 S CB 0.134 63.316 63.200 -0.030 0.000 0.766 177 S HN 0.523 nan 8.310 nan 0.000 0.517 178 G N 0.779 109.547 108.800 -0.054 0.000 2.254 178 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 178 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 178 G C -0.080 174.802 174.900 -0.030 0.000 1.003 178 G CA 0.181 45.257 45.100 -0.040 0.000 0.622 178 G HN 0.785 nan 8.290 nan 0.000 0.507 179 E N 0.750 120.934 120.200 -0.027 0.000 2.481 179 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 179 E C 0.267 176.855 176.600 -0.021 0.000 0.992 179 E CA 0.283 56.672 56.400 -0.019 0.000 0.938 179 E CB 0.080 29.771 29.700 -0.016 0.000 0.933 179 E HN 0.384 nan 8.360 nan 0.000 0.453 180 M N 4.813 124.406 119.600 -0.012 0.000 2.023 180 M HA 0.287 4.767 4.480 -0.000 0.000 0.325 180 M C -0.271 176.026 176.300 -0.006 0.000 0.963 180 M CA -0.352 54.941 55.300 -0.011 0.000 0.928 180 M CB 1.495 34.092 32.600 -0.005 0.000 1.429 180 M HN 0.405 nan 8.290 nan 0.000 0.404 181 R N 2.189 122.683 120.500 -0.011 0.000 2.832 181 R HA 0.588 4.928 4.340 -0.000 0.000 0.271 181 R C -0.974 175.309 176.300 -0.029 0.000 0.996 181 R CA -0.695 55.402 56.100 -0.005 0.000 0.977 181 R CB 1.886 32.185 30.300 -0.003 0.000 1.168 181 R HN 0.489 nan 8.270 nan 0.000 0.482 182 K N 1.201 121.574 120.400 -0.044 0.000 2.098 182 K HA 0.454 4.774 4.320 -0.000 0.000 0.261 182 K C -1.147 175.310 176.600 -0.238 0.000 0.987 182 K CA -0.733 55.485 56.287 -0.114 0.000 0.916 182 K CB 2.093 34.495 32.500 -0.162 0.000 1.039 182 K HN 0.215 nan 8.250 nan 0.000 0.455 183 V N 1.644 121.467 119.914 -0.152 0.000 3.040 183 V HA 0.065 4.185 4.120 -0.000 0.000 0.312 183 V C 0.637 176.779 176.094 0.080 0.000 1.115 183 V CA -0.529 61.684 62.300 -0.145 0.000 0.998 183 V CB 1.987 33.761 31.823 -0.081 0.000 1.042 183 V HN 0.814 nan 8.190 nan 0.000 0.433 184 E N 2.745 122.980 120.200 0.058 0.000 2.339 184 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 184 E C 1.173 177.835 176.600 0.104 0.000 1.015 184 E CA 1.123 57.623 56.400 0.165 0.000 0.841 184 E CB -0.309 29.415 29.700 0.040 0.000 0.754 184 E HN 1.206 nan 8.360 nan 0.000 0.508 185 A N 1.578 124.450 122.820 0.087 0.000 2.667 185 A HA -0.224 4.096 4.320 -0.000 0.000 0.298 185 A C 0.465 178.056 177.584 0.011 0.000 1.483 185 A CA 1.287 53.355 52.037 0.052 0.000 0.738 185 A CB -1.531 17.509 19.000 0.067 0.000 1.067 185 A HN 0.281 nan 8.150 nan 0.000 0.451 186 D N -2.537 117.868 120.400 0.009 0.000 3.007 186 D HA 0.154 4.794 4.640 -0.000 0.000 0.345 186 D C -0.536 175.765 176.300 0.003 0.000 1.445 186 D CA 0.797 54.796 54.000 -0.003 0.000 0.940 186 D CB -0.352 40.437 40.800 -0.019 0.000 1.707 186 D HN 1.051 nan 8.370 nan 0.000 0.377 187 C N 1.167 120.471 119.300 0.008 0.000 2.481 187 C HA 0.816 5.276 4.460 -0.000 0.000 0.324 187 C C 0.572 175.573 174.990 0.017 0.000 1.170 187 C CA -1.460 57.564 59.018 0.009 0.000 1.361 187 C CB 0.695 28.434 27.740 -0.001 0.000 1.977 187 C HN 0.003 nan 8.230 nan 0.000 0.459 188 R N 1.266 121.781 120.500 0.024 0.000 2.924 188 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 188 R C 0.952 177.276 176.300 0.041 0.000 1.012 188 R CA 0.876 56.996 56.100 0.034 0.000 1.171 188 R CB 0.154 30.477 30.300 0.039 0.000 1.086 188 R HN 0.999 nan 8.270 nan 0.000 0.489 189 A N -0.898 121.954 122.820 0.054 0.000 1.704 189 A HA 0.281 4.600 4.320 -0.000 0.000 0.211 189 A C -0.563 177.083 177.584 0.102 0.000 1.792 189 A CA 0.596 52.676 52.037 0.071 0.000 1.264 189 A CB -0.051 18.991 19.000 0.070 0.000 1.235 189 A HN 0.646 nan 8.150 nan 0.000 0.440 190 T N 0.478 115.094 114.554 0.103 0.000 0.541 190 T HA -0.002 4.348 4.350 -0.000 0.000 0.774 190 T C -0.930 173.886 174.700 0.193 0.000 0.992 190 T CA 0.025 62.211 62.100 0.143 0.000 4.077 190 T CB -0.751 68.193 68.868 0.127 0.000 2.303 190 T HN 0.622 nan 8.240 nan 0.000 0.398 191 L N 1.833 123.149 121.223 0.156 0.000 2.322 191 L HA 0.805 5.145 4.340 -0.000 0.000 0.279 191 L C 1.165 178.038 176.870 0.005 0.000 1.036 191 L CA 1.010 55.898 54.840 0.081 0.000 0.807 191 L CB 0.599 42.685 42.059 0.045 0.000 1.226 191 L HN 1.679 nan 8.230 nan 0.000 0.433 192 G N 2.415 111.161 108.800 -0.090 0.000 3.225 192 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 192 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 192 G C -0.502 174.137 174.900 -0.434 0.000 1.105 192 G CA -0.980 43.995 45.100 -0.209 0.000 0.831 192 G HN 0.634 nan 8.290 nan 0.000 0.578 193 E N -0.086 119.959 120.200 -0.259 0.000 2.565 193 E HA 0.216 4.566 4.350 -0.000 0.000 0.268 193 E C 1.131 177.532 176.600 -0.332 0.000 1.000 193 E CA 0.225 56.509 56.400 -0.192 0.000 0.964 193 E CB 0.835 30.436 29.700 -0.165 0.000 0.955 193 E HN 1.424 nan 8.360 nan 0.000 0.459 194 V N 3.421 123.263 119.914 -0.121 0.000 2.585 194 V HA 0.231 4.351 4.120 -0.000 0.000 0.296 194 V C 1.061 177.187 176.094 0.054 0.000 1.035 194 V CA 0.597 62.950 62.300 0.090 0.000 1.084 194 V CB 0.168 32.135 31.823 0.241 0.000 0.953 194 V HN 0.717 nan 8.190 nan 0.000 0.483 195 G N 5.051 113.894 108.800 0.071 0.000 2.492 195 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.308 195 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.308 195 G C 0.641 175.559 174.900 0.030 0.000 1.323 195 G CA 0.792 45.912 45.100 0.033 0.000 1.132 195 G HN 1.529 nan 8.290 nan 0.000 0.630 196 N N -2.710 116.003 118.700 0.022 0.000 3.269 196 N HA -0.342 4.397 4.740 -0.000 0.000 0.207 196 N C 1.598 177.127 175.510 0.032 0.000 0.452 196 N CA 2.874 55.938 53.050 0.024 0.000 2.006 196 N CB -1.319 37.179 38.487 0.019 0.000 1.501 196 N HN 2.182 nan 8.380 nan 0.000 0.369 197 A N -0.109 122.740 122.820 0.048 0.000 1.699 197 A HA -0.315 4.004 4.320 -0.000 0.000 0.227 197 A C 0.222 177.862 177.584 0.093 0.000 0.493 197 A CA 2.438 54.514 52.037 0.065 0.000 1.113 197 A CB -2.416 16.603 19.000 0.032 0.000 1.450 197 A HN 0.978 nan 8.150 nan 0.000 0.714 198 E N 0.255 120.496 120.200 0.069 0.000 1.800 198 E HA 0.335 4.685 4.350 -0.000 0.000 0.262 198 E C 0.324 176.991 176.600 0.111 0.000 1.219 198 E CA 0.770 57.209 56.400 0.064 0.000 1.051 198 E CB -0.424 29.294 29.700 0.030 0.000 1.074 198 E HN 1.019 nan 8.360 nan 0.000 0.433 199 H N 3.043 122.118 119.070 0.007 0.000 3.640 199 H HA 0.131 4.687 4.556 -0.000 0.000 0.240 199 H C 1.366 176.705 175.328 0.018 0.000 1.003 199 H CA 0.389 56.442 56.048 0.008 0.000 1.082 199 H CB 0.200 29.974 29.762 0.020 0.000 1.327 199 H HN 0.427 nan 8.280 nan 0.000 0.692 200 M N 0.720 120.326 119.600 0.011 0.000 2.618 200 M HA 0.246 4.726 4.480 -0.000 0.000 0.240 200 M C 0.233 176.502 176.300 -0.051 0.000 1.123 200 M CA 0.729 56.006 55.300 -0.039 0.000 1.060 200 M CB 0.275 32.913 32.600 0.062 0.000 1.535 200 M HN 0.159 nan 8.290 nan 0.000 0.507 201 L N 1.167 122.361 121.223 -0.047 0.000 2.446 201 L HA 0.176 4.516 4.340 -0.000 0.000 0.219 201 L C 1.312 178.151 176.870 -0.052 0.000 1.116 201 L CA -0.147 54.674 54.840 -0.032 0.000 0.844 201 L CB -0.596 41.456 42.059 -0.011 0.000 0.970 201 L HN 0.477 nan 8.230 nan 0.000 0.457 202 R N 0.313 120.752 120.500 -0.101 0.000 2.698 202 R HA 0.046 4.386 4.340 -0.000 0.000 0.266 202 R C 0.414 176.672 176.300 -0.070 0.000 1.026 202 R CA 0.114 56.156 56.100 -0.097 0.000 1.102 202 R CB 0.836 31.036 30.300 -0.167 0.000 0.978 202 R HN -0.110 nan 8.270 nan 0.000 0.436 203 V N 4.252 124.145 119.914 -0.034 0.000 3.432 203 V HA 0.100 4.220 4.120 -0.000 0.000 0.298 203 V C 1.170 177.251 176.094 -0.021 0.000 1.464 203 V CA 0.332 62.618 62.300 -0.022 0.000 1.046 203 V CB -0.686 31.141 31.823 0.007 0.000 0.887 203 V HN 1.046 nan 8.190 nan 0.000 0.441 204 L N 0.022 121.238 121.223 -0.012 0.000 3.730 204 L HA -0.352 3.988 4.340 -0.000 0.000 0.053 204 L C 1.684 178.557 176.870 0.004 0.000 4.266 204 L CA 1.514 56.352 54.840 -0.003 0.000 0.726 204 L CB -2.113 39.922 42.059 -0.040 0.000 3.467 204 L HN 0.551 nan 8.230 nan 0.000 0.870 205 G N 0.014 108.802 108.800 -0.019 0.000 3.031 205 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.198 205 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.198 205 G C -0.064 174.811 174.900 -0.041 0.000 1.242 205 G CA 0.564 45.667 45.100 0.006 0.000 0.878 205 G HN 0.804 nan 8.290 nan 0.000 0.493 206 K N -0.365 119.974 120.400 -0.101 0.000 2.399 206 K HA 0.889 5.209 4.320 -0.000 0.000 0.260 206 K C 1.293 177.777 176.600 -0.194 0.000 1.049 206 K CA 0.048 56.254 56.287 -0.134 0.000 0.890 206 K CB 1.410 33.826 32.500 -0.140 0.000 1.430 206 K HN 0.742 nan 8.250 nan 0.000 0.459 207 A N 0.776 123.491 122.820 -0.176 0.000 1.835 207 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 207 A C 2.168 179.586 177.584 -0.276 0.000 1.199 207 A CA 2.164 54.094 52.037 -0.177 0.000 0.615 207 A CB -1.853 17.075 19.000 -0.121 0.000 0.838 207 A HN 0.902 nan 8.150 nan 0.000 0.444 208 G N -0.544 108.052 108.800 -0.340 0.000 2.475 208 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.220 208 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.220 208 G C 1.696 175.975 174.900 -1.036 0.000 1.125 208 G CA 1.637 46.446 45.100 -0.485 0.000 0.755 208 G HN 0.923 nan 8.290 nan 0.000 0.565 209 A N 0.969 123.036 122.820 -1.256 0.000 1.958 209 A HA 0.118 4.438 4.320 -0.000 0.000 0.221 209 A C 2.760 179.840 177.584 -0.840 0.000 1.178 209 A CA 2.529 53.635 52.037 -1.552 0.000 0.642 209 A CB -0.626 18.034 19.000 -0.566 0.000 0.816 209 A HN 0.845 nan 8.150 nan 0.000 0.453 210 A N -1.094 121.464 122.820 -0.438 0.000 1.903 210 A HA 0.007 4.327 4.320 -0.000 0.000 0.213 210 A C 2.182 179.711 177.584 -0.093 0.000 1.185 210 A CA 0.978 52.915 52.037 -0.168 0.000 0.628 210 A CB -0.338 18.594 19.000 -0.114 0.000 0.830 210 A HN 0.363 nan 8.150 nan 0.000 0.446 211 R N -0.199 120.215 120.500 -0.144 0.000 2.094 211 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 211 R C 1.694 178.062 176.300 0.114 0.000 1.137 211 R CA 1.678 57.767 56.100 -0.019 0.000 0.943 211 R CB -1.305 28.975 30.300 -0.033 0.000 0.850 211 R HN 0.925 nan 8.270 nan 0.000 0.433 212 W N 1.621 122.958 121.300 0.061 0.000 3.392 212 W HA 0.232 4.892 4.660 -0.000 0.000 0.277 212 W C 0.883 177.452 176.519 0.083 0.000 1.323 212 W CA -0.986 56.407 57.345 0.081 0.000 1.616 212 W CB -0.781 28.726 29.460 0.078 0.000 1.056 212 W HN -0.067 nan 8.180 nan 0.000 0.745 213 R N -0.252 120.469 120.500 0.369 0.000 1.929 213 R HA 0.571 4.911 4.340 -0.000 0.000 0.125 213 R C 1.653 178.071 176.300 0.197 0.000 1.949 213 R CA 0.585 56.854 56.100 0.282 0.000 1.683 213 R CB -0.346 30.080 30.300 0.211 0.000 1.373 213 R HN 0.037 nan 8.270 nan 0.000 0.481 214 G N -0.300 108.587 108.800 0.145 0.000 3.815 214 G HA2 0.245 4.205 3.960 -0.000 0.000 0.265 214 G HA3 0.245 4.205 3.960 -0.000 0.000 0.265 214 G C -1.096 173.867 174.900 0.105 0.000 1.026 214 G CA -0.132 45.042 45.100 0.123 0.000 0.868 214 G HN 0.128 nan 8.290 nan 0.000 0.476 215 V N 2.264 122.233 119.914 0.091 0.000 2.435 215 V HA 0.535 4.654 4.120 -0.000 0.000 0.290 215 V C -0.176 175.966 176.094 0.080 0.000 1.030 215 V CA -1.092 61.259 62.300 0.085 0.000 0.881 215 V CB 1.464 33.317 31.823 0.050 0.000 0.983 215 V HN 0.161 nan 8.190 nan 0.000 0.445 216 R N 3.944 124.517 120.500 0.122 0.000 2.532 216 R HA 0.492 4.832 4.340 -0.000 0.000 0.272 216 R C -2.457 173.918 176.300 0.126 0.000 1.032 216 R CA -1.984 54.186 56.100 0.116 0.000 1.089 216 R CB 0.721 31.097 30.300 0.126 0.000 1.098 216 R HN 0.390 nan 8.270 nan 0.000 0.526 217 P HA 0.058 nan 4.420 nan 0.000 0.273 217 P C -0.589 176.767 177.300 0.094 0.000 1.258 217 P CA 0.188 63.315 63.100 0.045 0.000 0.802 217 P CB 0.444 32.165 31.700 0.034 0.000 1.040 218 T N -0.837 113.722 114.554 0.008 0.000 3.109 218 T HA 0.351 4.701 4.350 -0.000 0.000 0.311 218 T C -0.890 173.824 174.700 0.023 0.000 1.011 218 T CA -0.521 61.580 62.100 0.001 0.000 1.026 218 T CB 0.761 69.478 68.868 -0.250 0.000 1.047 218 T HN -0.005 nan 8.240 nan 0.000 0.448 219 V N 3.901 123.857 119.914 0.069 0.000 2.383 219 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 219 V C 0.407 176.499 176.094 -0.002 0.000 1.036 219 V CA -1.078 61.236 62.300 0.023 0.000 0.889 219 V CB 0.589 32.425 31.823 0.022 0.000 0.985 219 V HN 0.720 nan 8.190 nan 0.000 0.459 220 R N 3.112 123.595 120.500 -0.029 0.000 2.490 220 R HA 0.409 4.749 4.340 -0.000 0.000 0.280 220 R C 1.609 177.817 176.300 -0.153 0.000 1.077 220 R CA 0.301 56.367 56.100 -0.056 0.000 1.065 220 R CB 0.249 30.538 30.300 -0.018 0.000 1.003 220 R HN 0.804 nan 8.270 nan 0.000 0.470 221 G N 0.255 108.853 108.800 -0.337 0.000 2.440 221 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 221 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 221 G C 1.318 176.045 174.900 -0.288 0.000 1.154 221 G CA 1.380 46.035 45.100 -0.740 0.000 0.767 221 G HN 0.639 nan 8.290 nan 0.000 0.552 222 T N 0.802 115.234 114.554 -0.204 0.000 2.929 222 T HA 0.107 4.457 4.350 -0.000 0.000 0.271 222 T C 2.411 177.033 174.700 -0.129 0.000 1.085 222 T CA 1.721 63.683 62.100 -0.229 0.000 1.125 222 T CB -0.363 68.350 68.868 -0.258 0.000 0.874 222 T HN 0.315 nan 8.240 nan 0.000 0.494 223 A N 0.751 123.511 122.820 -0.100 0.000 2.206 223 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 223 A C 1.278 178.828 177.584 -0.056 0.000 1.158 223 A CA 0.594 52.593 52.037 -0.063 0.000 0.761 223 A CB -0.517 18.456 19.000 -0.046 0.000 0.801 223 A HN 0.798 nan 8.150 nan 0.000 0.473 224 M N -2.552 117.007 119.600 -0.067 0.000 2.660 224 M HA 0.556 5.036 4.480 -0.000 0.000 0.276 224 M C -0.976 175.300 176.300 -0.040 0.000 1.044 224 M CA -0.919 54.355 55.300 -0.043 0.000 0.901 224 M CB 0.529 33.111 32.600 -0.030 0.000 1.648 224 M HN -0.040 nan 8.290 nan 0.000 0.520 225 N N -0.086 118.597 118.700 -0.027 0.000 2.472 225 N HA 0.446 5.186 4.740 -0.000 0.000 0.289 225 N C -2.379 173.116 175.510 -0.024 0.000 1.156 225 N CA -1.333 51.700 53.050 -0.029 0.000 0.940 225 N CB 1.322 39.793 38.487 -0.027 0.000 1.200 225 N HN 0.347 nan 8.380 nan 0.000 0.511 226 P HA -0.249 nan 4.420 nan 0.000 0.214 226 P C 1.279 178.552 177.300 -0.044 0.000 1.169 226 P CA 1.461 64.541 63.100 -0.033 0.000 0.908 226 P CB -0.022 31.658 31.700 -0.033 0.000 0.791 227 V N -0.491 119.397 119.914 -0.043 0.000 2.236 227 V HA -0.344 3.776 4.120 -0.000 0.000 0.255 227 V C 1.893 177.943 176.094 -0.073 0.000 1.068 227 V CA 2.576 64.845 62.300 -0.053 0.000 1.044 227 V CB -1.927 29.871 31.823 -0.042 0.000 0.653 227 V HN 0.084 nan 8.190 nan 0.000 0.448 228 D N -0.618 119.746 120.400 -0.060 0.000 2.088 228 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 228 D C 1.162 177.397 176.300 -0.108 0.000 0.983 228 D CA 1.794 55.751 54.000 -0.073 0.000 0.846 228 D CB -0.342 40.438 40.800 -0.033 0.000 0.992 228 D HN 0.611 nan 8.370 nan 0.000 0.448 229 H N -0.041 118.934 119.070 -0.158 0.000 2.524 229 H HA 0.176 4.732 4.556 -0.000 0.000 0.353 229 H C -1.890 173.327 175.328 -0.186 0.000 1.136 229 H CA -1.956 53.972 56.048 -0.201 0.000 1.193 229 H CB 2.570 32.234 29.762 -0.164 0.000 1.558 229 H HN -0.274 nan 8.280 nan 0.000 0.515 230 P HA -0.120 nan 4.420 nan 0.000 0.220 230 P C 0.617 177.933 177.300 0.026 0.000 1.144 230 P CA 1.444 64.430 63.100 -0.191 0.000 0.800 230 P CB 0.182 31.690 31.700 -0.320 0.000 0.772 231 H N -1.361 117.874 119.070 0.276 0.000 2.317 231 H HA 0.140 4.696 4.556 -0.000 0.000 0.304 231 H C 1.168 176.381 175.328 -0.193 0.000 1.067 231 H CA 0.187 56.185 56.048 -0.082 0.000 1.352 231 H CB -0.774 28.841 29.762 -0.245 0.000 1.398 231 H HN 0.033 nan 8.280 nan 0.000 0.510 232 G N 1.745 110.559 108.800 0.024 0.000 2.232 232 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.240 232 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.240 232 G C 0.659 175.501 174.900 -0.097 0.000 0.424 232 G CA 0.387 45.460 45.100 -0.045 0.000 1.047 232 G HN 0.554 nan 8.290 nan 0.000 0.442 233 G N 1.085 109.796 108.800 -0.149 0.000 2.667 233 G HA2 0.611 4.570 3.960 -0.000 0.000 0.250 233 G HA3 0.611 4.570 3.960 -0.000 0.000 0.250 233 G C 1.040 175.889 174.900 -0.085 0.000 1.212 233 G CA 0.266 45.273 45.100 -0.156 0.000 0.874 233 G HN 0.967 nan 8.290 nan 0.000 0.561 234 G N -0.886 107.874 108.800 -0.067 0.000 2.928 234 G HA2 0.387 4.347 3.960 -0.000 0.000 0.163 234 G HA3 0.387 4.347 3.960 -0.000 0.000 0.163 234 G C -0.438 174.444 174.900 -0.030 0.000 1.573 234 G CA -0.303 44.773 45.100 -0.040 0.000 1.084 234 G HN 0.511 nan 8.290 nan 0.000 0.569 235 E N 0.305 120.493 120.200 -0.020 0.000 2.105 235 E HA 0.487 4.837 4.350 -0.000 0.000 0.285 235 E C 0.343 176.936 176.600 -0.011 0.000 1.055 235 E CA 0.764 57.155 56.400 -0.015 0.000 0.843 235 E CB 0.472 30.165 29.700 -0.011 0.000 1.067 235 E HN 1.086 nan 8.360 nan 0.000 0.398 236 G N 3.861 112.655 108.800 -0.011 0.000 2.884 236 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 236 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 236 G C 0.539 175.437 174.900 -0.002 0.000 1.025 236 G CA 0.131 45.227 45.100 -0.006 0.000 1.228 236 G HN 0.628 nan 8.290 nan 0.000 0.558 237 R N -0.075 120.421 120.500 -0.006 0.000 2.921 237 R HA -0.386 3.954 4.340 -0.000 0.000 0.193 237 R C 1.390 177.697 176.300 0.011 0.000 0.860 237 R CA 2.178 58.280 56.100 0.002 0.000 1.474 237 R CB -1.400 28.907 30.300 0.012 0.000 0.643 237 R HN 1.468 nan 8.270 nan 0.000 0.634 238 N N -2.088 116.633 118.700 0.035 0.000 5.925 238 N HA -0.189 4.551 4.740 -0.000 0.000 0.361 238 N C -0.228 175.367 175.510 0.141 0.000 0.922 238 N CA 1.761 54.847 53.050 0.060 0.000 1.177 238 N CB -0.531 37.968 38.487 0.019 0.000 0.806 238 N HN 0.393 nan 8.380 nan 0.000 0.456 239 F N -2.396 117.524 119.950 -0.050 0.000 4.543 239 F HA 0.443 4.970 4.527 -0.000 0.000 0.306 239 F C 0.802 176.569 175.800 -0.056 0.000 0.823 239 F CA 1.245 59.205 58.000 -0.067 0.000 0.769 239 F CB -0.164 38.780 39.000 -0.094 0.000 1.948 239 F HN 0.966 nan 8.300 nan 0.000 0.439 240 G N 1.978 111.069 108.800 0.484 0.000 2.164 240 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.154 240 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.154 240 G C -0.700 174.276 174.900 0.126 0.000 1.014 240 G CA -0.131 45.083 45.100 0.189 0.000 0.683 240 G HN 0.423 nan 8.290 nan 0.000 0.500 241 K N 0.662 121.246 120.400 0.306 0.000 2.203 241 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 241 K C -0.481 176.278 176.600 0.265 0.000 0.944 241 K CA -1.121 55.268 56.287 0.170 0.000 0.829 241 K CB 1.151 33.748 32.500 0.160 0.000 1.125 241 K HN 0.202 nan 8.250 nan 0.000 0.430 242 H N 2.559 121.766 119.070 0.227 0.000 3.091 242 H HA 0.055 4.611 4.556 -0.000 0.000 0.289 242 H C -2.148 173.350 175.328 0.283 0.000 0.995 242 H CA -1.837 54.325 56.048 0.190 0.000 1.461 242 H CB -0.336 29.498 29.762 0.120 0.000 1.510 242 H HN 0.232 nan 8.280 nan 0.000 0.546 243 P HA -0.006 nan 4.420 nan 0.000 0.264 243 P C -0.198 177.338 177.300 0.392 0.000 1.193 243 P CA 0.168 63.587 63.100 0.532 0.000 0.763 243 P CB 0.678 32.554 31.700 0.294 0.000 0.810 244 V N -0.501 119.640 119.914 0.377 0.000 3.096 244 V HA 0.726 4.845 4.120 -0.000 0.000 0.310 244 V C -0.059 176.094 176.094 0.098 0.000 1.438 244 V CA -0.876 61.525 62.300 0.169 0.000 1.042 244 V CB 1.255 33.139 31.823 0.101 0.000 1.069 244 V HN 0.554 nan 8.190 nan 0.000 0.470 245 T N -2.505 112.106 114.554 0.096 0.000 2.874 245 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 245 T C -2.014 172.659 174.700 -0.045 0.000 0.994 245 T CA -1.574 60.614 62.100 0.148 0.000 1.015 245 T CB 0.993 70.021 68.868 0.267 0.000 1.028 245 T HN 0.630 nan 8.240 nan 0.000 0.523 246 P HA 0.018 nan 4.420 nan 0.000 0.240 246 P C -0.024 176.760 177.300 -0.859 0.000 1.186 246 P CA 0.814 63.401 63.100 -0.854 0.000 0.755 246 P CB -0.096 31.092 31.700 -0.854 0.000 0.870 247 W N -1.616 119.558 121.300 -0.210 0.000 2.467 247 W HA 0.396 5.056 4.660 -0.000 0.000 0.369 247 W C 0.522 176.975 176.519 -0.110 0.000 0.938 247 W CA -0.158 57.105 57.345 -0.138 0.000 1.845 247 W CB 0.216 29.627 29.460 -0.082 0.000 1.167 247 W HN 0.022 nan 8.180 nan 0.000 0.558 248 G N 2.173 110.985 108.800 0.020 0.000 2.368 248 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.290 248 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.290 248 G C -0.888 174.053 174.900 0.068 0.000 1.098 248 G CA 0.023 45.134 45.100 0.019 0.000 1.073 248 G HN 0.023 nan 8.290 nan 0.000 0.511 249 V N 1.363 121.327 119.914 0.084 0.000 2.623 249 V HA 0.382 4.502 4.120 -0.000 0.000 0.304 249 V C 0.369 176.514 176.094 0.085 0.000 1.054 249 V CA -1.398 60.951 62.300 0.081 0.000 0.882 249 V CB 1.974 33.846 31.823 0.081 0.000 1.002 249 V HN 0.510 nan 8.190 nan 0.000 0.424 250 Q N 2.584 122.427 119.800 0.071 0.000 2.388 250 Q HA -0.016 4.324 4.340 -0.000 0.000 0.302 250 Q C 1.023 177.068 176.000 0.075 0.000 1.149 250 Q CA 0.365 56.211 55.803 0.072 0.000 1.014 250 Q CB 0.186 28.950 28.738 0.042 0.000 1.072 250 Q HN 0.822 nan 8.270 nan 0.000 0.395 251 T N 2.656 117.272 114.554 0.102 0.000 2.623 251 T HA -0.084 4.266 4.350 -0.000 0.000 0.254 251 T C 0.360 175.102 174.700 0.071 0.000 1.075 251 T CA 0.868 63.027 62.100 0.098 0.000 1.177 251 T CB 0.131 69.080 68.868 0.136 0.000 0.869 251 T HN 0.442 nan 8.240 nan 0.000 0.403 252 K N 1.624 122.065 120.400 0.069 0.000 2.294 252 K HA 0.405 4.725 4.320 -0.000 0.000 0.288 252 K C 0.752 177.369 176.600 0.029 0.000 1.072 252 K CA 0.235 56.549 56.287 0.044 0.000 0.960 252 K CB 0.491 33.014 32.500 0.039 0.000 1.043 252 K HN 0.531 nan 8.250 nan 0.000 0.455 253 G N 2.598 111.412 108.800 0.022 0.000 3.532 253 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.196 253 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.196 253 G C -0.508 174.398 174.900 0.011 0.000 2.074 253 G CA -0.750 44.357 45.100 0.012 0.000 1.323 253 G HN 0.366 nan 8.290 nan 0.000 0.439 254 K N 1.615 122.024 120.400 0.015 0.000 2.484 254 K HA 0.225 4.545 4.320 -0.000 0.000 0.280 254 K C 1.101 177.706 176.600 0.010 0.000 1.013 254 K CA 0.252 56.546 56.287 0.012 0.000 1.029 254 K CB 1.519 34.029 32.500 0.016 0.000 0.902 254 K HN 0.309 nan 8.250 nan 0.000 0.481 255 K N 0.702 121.104 120.400 0.003 0.000 1.980 255 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 255 K C 0.879 177.479 176.600 -0.001 0.000 1.043 255 K CA 2.156 58.444 56.287 0.001 0.000 0.938 255 K CB -0.218 32.281 32.500 -0.003 0.000 0.724 255 K HN 0.976 nan 8.250 nan 0.000 0.438 256 T N -2.560 111.991 114.554 -0.005 0.000 5.975 256 T HA -0.249 4.101 4.350 -0.000 0.000 0.273 256 T C -0.074 174.618 174.700 -0.014 0.000 2.189 256 T CA 0.918 63.012 62.100 -0.010 0.000 3.660 256 T CB -1.846 67.017 68.868 -0.009 0.000 1.044 256 T HN 0.331 nan 8.240 nan 0.000 1.166 257 R N 0.852 121.345 120.500 -0.012 0.000 2.298 257 R HA 0.535 4.875 4.340 -0.000 0.000 0.310 257 R C -0.775 175.515 176.300 -0.017 0.000 1.068 257 R CA 0.248 56.340 56.100 -0.013 0.000 0.957 257 R CB 0.474 30.767 30.300 -0.011 0.000 1.003 257 R HN 0.321 nan 8.270 nan 0.000 0.454 258 S N 4.103 119.792 115.700 -0.019 0.000 2.486 258 S HA 0.122 4.592 4.470 -0.000 0.000 0.144 258 S C -0.000 174.586 174.600 -0.023 0.000 1.542 258 S CA -0.726 57.461 58.200 -0.022 0.000 1.262 258 S CB 0.359 63.545 63.200 -0.023 0.000 1.462 258 S HN 0.721 nan 8.310 nan 0.000 0.381 259 N N 2.400 121.086 118.700 -0.023 0.000 2.517 259 N HA 0.118 4.858 4.740 -0.000 0.000 0.202 259 N C 1.135 176.625 175.510 -0.033 0.000 1.042 259 N CA 0.830 53.866 53.050 -0.023 0.000 0.952 259 N CB 0.057 38.535 38.487 -0.016 0.000 1.211 259 N HN 0.502 nan 8.380 nan 0.000 0.458 260 K N -0.276 120.098 120.400 -0.043 0.000 3.564 260 K HA -0.265 4.055 4.320 -0.000 0.000 0.278 260 K C 1.484 178.035 176.600 -0.081 0.000 1.048 260 K CA 1.536 57.789 56.287 -0.058 0.000 1.109 260 K CB -0.857 31.615 32.500 -0.046 0.000 1.405 260 K HN 0.205 nan 8.250 nan 0.000 0.452 261 R N 0.462 120.921 120.500 -0.068 0.000 2.090 261 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 261 R C 1.802 178.013 176.300 -0.148 0.000 1.110 261 R CA 2.008 58.058 56.100 -0.083 0.000 0.973 261 R CB -0.038 30.239 30.300 -0.037 0.000 0.869 261 R HN 0.479 nan 8.270 nan 0.000 0.440 262 T N -2.540 111.951 114.554 -0.104 0.000 3.086 262 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 262 T C 0.854 175.444 174.700 -0.184 0.000 1.074 262 T CA 0.125 62.161 62.100 -0.106 0.000 0.988 262 T CB 0.196 69.120 68.868 0.095 0.000 0.988 262 T HN 0.047 nan 8.240 nan 0.000 0.530 263 D N 2.466 122.764 120.400 -0.169 0.000 2.158 263 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 263 D C 1.935 178.112 176.300 -0.205 0.000 0.995 263 D CA 1.400 55.316 54.000 -0.139 0.000 0.846 263 D CB -0.261 40.474 40.800 -0.107 0.000 0.941 263 D HN 0.516 nan 8.370 nan 0.000 0.456 264 K N 0.754 120.934 120.400 -0.367 0.000 2.077 264 K HA -0.198 4.122 4.320 -0.000 0.000 0.213 264 K C 1.625 178.022 176.600 -0.338 0.000 1.051 264 K CA 1.453 57.477 56.287 -0.438 0.000 0.929 264 K CB -0.923 31.150 32.500 -0.712 0.000 0.715 264 K HN 0.282 nan 8.250 nan 0.000 0.451 265 F N 0.373 120.253 119.950 -0.116 0.000 2.811 265 F HA 0.258 4.785 4.527 -0.000 0.000 0.301 265 F C 0.293 176.026 175.800 -0.111 0.000 1.151 265 F CA -0.551 57.356 58.000 -0.155 0.000 1.412 265 F CB 0.081 38.989 39.000 -0.154 0.000 1.113 265 F HN -0.128 nan 8.300 nan 0.000 0.579 266 I N 0.796 121.389 120.570 0.038 0.000 2.297 266 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 266 I C 0.726 176.842 176.117 -0.000 0.000 1.033 266 I CA -0.372 60.939 61.300 0.018 0.000 1.253 266 I CB 1.372 39.373 38.000 0.001 0.000 1.396 266 I HN -0.093 nan 8.210 nan 0.000 0.476 267 V N 5.095 125.011 119.914 0.004 0.000 2.492 267 V HA 0.154 4.273 4.120 -0.000 0.000 0.241 267 V C 0.939 177.031 176.094 -0.002 0.000 1.041 267 V CA 0.625 62.925 62.300 -0.000 0.000 1.057 267 V CB -0.312 31.513 31.823 0.003 0.000 0.711 267 V HN 0.683 nan 8.190 nan 0.000 0.468 268 R N -0.137 120.362 120.500 -0.002 0.000 2.538 268 R HA 0.389 4.729 4.340 -0.000 0.000 0.292 268 R C 0.638 176.935 176.300 -0.004 0.000 1.008 268 R CA -0.694 55.404 56.100 -0.003 0.000 0.896 268 R CB 1.830 32.129 30.300 -0.002 0.000 1.187 268 R HN 0.097 nan 8.270 nan 0.000 0.440 269 R N 1.880 122.377 120.500 -0.005 0.000 2.247 269 R HA 0.073 4.413 4.340 -0.000 0.000 0.179 269 R C 0.296 176.593 176.300 -0.006 0.000 0.910 269 R CA 1.009 57.105 56.100 -0.005 0.000 1.095 269 R CB -0.043 30.253 30.300 -0.005 0.000 0.663 269 R HN 0.603 nan 8.270 nan 0.000 0.538 270 R N -0.395 120.102 120.500 -0.005 0.000 2.725 270 R HA 0.180 4.520 4.340 -0.000 0.000 0.254 270 R C -1.495 174.803 176.300 -0.003 0.000 1.076 270 R CA -0.096 56.001 56.100 -0.005 0.000 0.940 270 R CB 1.240 31.536 30.300 -0.006 0.000 1.260 270 R HN 0.385 nan 8.270 nan 0.000 0.466 271 S N 0.000 115.699 115.700 -0.002 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.200 58.200 0.000 0.000 1.107 271 S CB 0.000 63.201 63.200 0.001 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517