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 1ikn_1_A DATA FIRST_RESID 19 DATA SEQUENCE PYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA XXTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPDTDDRHRI EEKRK 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.405 177.300 0.175 0.000 1.155 19 P CA 0.000 63.164 63.100 0.106 0.000 0.800 19 P CB 0.000 31.776 31.700 0.127 0.000 0.726 20 Y N -3.389 116.922 120.300 0.018 0.000 2.609 20 Y HA 0.714 5.263 4.550 -0.002 0.000 0.336 20 Y C -0.754 175.147 175.900 0.003 0.000 1.129 20 Y CA -2.100 56.002 58.100 0.003 0.000 1.040 20 Y CB 1.155 39.618 38.460 0.005 0.000 1.310 20 Y HN 0.314 nan 8.280 nan 0.000 0.460 21 V N 2.560 122.541 119.914 0.111 0.000 2.398 21 V HA 0.612 4.731 4.120 -0.002 0.000 0.286 21 V C -0.891 175.245 176.094 0.071 0.000 1.026 21 V CA -0.242 62.071 62.300 0.021 0.000 0.868 21 V CB 1.045 32.867 31.823 -0.001 0.000 0.982 21 V HN 0.952 nan 8.190 nan 0.000 0.443 22 E N 6.733 126.948 120.200 0.025 0.000 2.199 22 E HA 0.528 4.877 4.350 -0.002 0.000 0.265 22 E C -0.879 175.673 176.600 -0.079 0.000 0.882 22 E CA -0.936 55.482 56.400 0.031 0.000 0.759 22 E CB 2.069 31.843 29.700 0.124 0.000 1.148 22 E HN 0.681 nan 8.360 nan 0.000 0.412 23 I N 4.196 124.683 120.570 -0.138 0.000 2.598 23 I HA -0.051 4.118 4.170 -0.002 0.000 0.284 23 I C 0.761 176.818 176.117 -0.101 0.000 1.140 23 I CA -0.145 61.034 61.300 -0.202 0.000 1.420 23 I CB 0.488 38.347 38.000 -0.235 0.000 1.387 23 I HN 0.719 nan 8.210 nan 0.000 0.553 24 I N 4.226 124.750 120.570 -0.076 0.000 3.708 24 I HA 0.061 4.230 4.170 -0.002 0.000 0.302 24 I C 0.777 176.880 176.117 -0.024 0.000 1.255 24 I CA 0.875 62.155 61.300 -0.034 0.000 1.362 24 I CB -0.267 37.720 38.000 -0.022 0.000 1.100 24 I HN 0.589 nan 8.210 nan 0.000 0.434 25 E N 1.807 121.990 120.200 -0.028 0.000 2.580 25 E HA 0.206 4.555 4.350 -0.002 0.000 0.248 25 E C -0.422 176.172 176.600 -0.009 0.000 1.018 25 E CA -0.359 56.038 56.400 -0.005 0.000 0.775 25 E CB 0.620 30.333 29.700 0.021 0.000 1.378 25 E HN 0.023 nan 8.360 nan 0.000 0.401 26 Q N 4.063 123.846 119.800 -0.029 0.000 2.432 26 Q HA 0.210 4.549 4.340 -0.002 0.000 0.264 26 Q C -1.970 174.045 176.000 0.024 0.000 1.035 26 Q CA -1.360 54.418 55.803 -0.043 0.000 0.908 26 Q CB 0.407 29.086 28.738 -0.098 0.000 1.280 26 Q HN 0.501 nan 8.270 nan 0.000 0.455 27 P HA 0.092 nan 4.420 nan 0.000 0.276 27 P C -0.660 176.675 177.300 0.058 0.000 1.244 27 P CA -0.418 62.709 63.100 0.046 0.000 0.801 27 P CB 0.716 32.444 31.700 0.046 0.000 1.006 28 K N 1.520 121.943 120.400 0.038 0.000 2.416 28 K HA -0.011 4.307 4.320 -0.002 0.000 0.283 28 K C 1.525 178.178 176.600 0.088 0.000 1.037 28 K CA 0.523 56.840 56.287 0.050 0.000 0.995 28 K CB 0.183 32.693 32.500 0.018 0.000 0.938 28 K HN 0.328 nan 8.250 nan 0.000 0.475 29 Q N 3.090 122.967 119.800 0.127 0.000 1.984 29 Q HA -0.009 4.330 4.340 -0.002 0.000 0.196 29 Q C 0.170 176.318 176.000 0.248 0.000 0.975 29 Q CA 1.136 57.060 55.803 0.202 0.000 0.827 29 Q CB 0.023 28.933 28.738 0.286 0.000 0.894 29 Q HN 0.471 nan 8.270 nan 0.000 0.438 30 R N -0.652 119.960 120.500 0.186 0.000 2.532 30 R HA 0.368 4.707 4.340 -0.002 0.000 0.272 30 R C 0.396 176.730 176.300 0.057 0.000 1.032 30 R CA 0.652 56.825 56.100 0.121 0.000 1.089 30 R CB 1.397 31.719 30.300 0.036 0.000 1.098 30 R HN 0.545 nan 8.270 nan 0.000 0.526 31 G N 0.935 109.749 108.800 0.024 0.000 2.659 31 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.202 31 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.202 31 G C 0.089 174.993 174.900 0.006 0.000 1.186 31 G CA -0.029 45.075 45.100 0.005 0.000 0.783 31 G HN 0.531 nan 8.290 nan 0.000 0.521 32 M N 3.703 123.323 119.600 0.034 0.000 2.200 32 M HA 0.535 5.014 4.480 -0.002 0.000 0.355 32 M C 0.720 177.035 176.300 0.025 0.000 1.283 32 M CA -0.521 54.813 55.300 0.057 0.000 1.124 32 M CB 0.539 33.210 32.600 0.117 0.000 1.625 32 M HN 0.434 nan 8.290 nan 0.000 0.463 33 R N 4.744 125.264 120.500 0.034 0.000 2.229 33 R HA 0.326 4.665 4.340 -0.002 0.000 0.328 33 R C -1.643 174.738 176.300 0.135 0.000 1.009 33 R CA -0.526 55.572 56.100 -0.004 0.000 0.864 33 R CB 0.167 30.469 30.300 0.003 0.000 1.085 33 R HN 0.465 nan 8.270 nan 0.000 0.453 34 F N 4.208 124.081 119.950 -0.128 0.000 2.506 34 F HA 0.209 4.735 4.527 -0.002 0.000 0.371 34 F C 1.259 176.891 175.800 -0.280 0.000 1.078 34 F CA -0.672 57.174 58.000 -0.257 0.000 1.195 34 F CB 0.233 38.987 39.000 -0.410 0.000 1.099 34 F HN 0.475 nan 8.300 nan 0.000 0.548 35 R N 2.297 122.748 120.500 -0.081 0.000 2.856 35 R HA 0.674 5.013 4.340 -0.002 0.000 0.258 35 R C -1.626 174.530 176.300 -0.240 0.000 1.066 35 R CA -0.940 55.111 56.100 -0.082 0.000 1.045 35 R CB 0.950 31.276 30.300 0.044 0.000 1.178 35 R HN 0.312 nan 8.270 nan 0.000 0.499 36 Y N 0.171 120.482 120.300 0.017 0.000 2.376 36 Y HA 0.229 4.778 4.550 -0.002 0.000 0.325 36 Y C 1.604 177.509 175.900 0.009 0.000 1.199 36 Y CA -0.893 57.216 58.100 0.015 0.000 1.206 36 Y CB 1.420 39.895 38.460 0.024 0.000 1.229 36 Y HN 0.680 nan 8.280 nan 0.000 0.480 37 K N 0.910 121.399 120.400 0.148 0.000 2.063 37 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 37 K C 1.919 178.567 176.600 0.079 0.000 1.048 37 K CA 2.118 58.455 56.287 0.082 0.000 0.928 37 K CB -0.432 32.104 32.500 0.060 0.000 0.713 37 K HN 0.995 nan 8.250 nan 0.000 0.442 38 C N 0.707 120.064 119.300 0.096 0.000 2.391 38 C HA -0.117 4.342 4.460 -0.002 0.000 0.276 38 C C 2.164 177.183 174.990 0.048 0.000 1.217 38 C CA 1.234 60.287 59.018 0.057 0.000 1.766 38 C CB -1.189 26.575 27.740 0.040 0.000 2.046 38 C HN 0.506 nan 8.230 nan 0.000 0.475 39 E N 1.180 121.420 120.200 0.066 0.000 2.017 39 E HA 0.298 4.647 4.350 -0.002 0.000 0.193 39 E C 1.376 178.001 176.600 0.041 0.000 0.997 39 E CA 1.318 57.748 56.400 0.052 0.000 0.804 39 E CB -0.339 29.403 29.700 0.070 0.000 0.757 39 E HN 0.895 nan 8.360 nan 0.000 0.448 40 G N -1.112 107.715 108.800 0.045 0.000 2.325 40 G HA2 0.152 4.111 3.960 -0.002 0.000 0.295 40 G HA3 0.152 4.111 3.960 -0.002 0.000 0.295 40 G C -0.320 174.596 174.900 0.027 0.000 1.274 40 G CA -0.198 44.921 45.100 0.030 0.000 0.857 40 G HN 0.027 nan 8.290 nan 0.000 0.499 41 R N -0.270 120.241 120.500 0.017 0.000 2.065 41 R HA 0.395 4.734 4.340 -0.002 0.000 0.224 41 R C 1.660 177.966 176.300 0.010 0.000 1.161 41 R CA 2.736 58.841 56.100 0.010 0.000 0.923 41 R CB -0.270 30.034 30.300 0.007 0.000 0.822 41 R HN 1.177 nan 8.270 nan 0.000 0.437 42 S N -4.529 111.180 115.700 0.014 0.000 3.788 42 S HA 0.546 5.015 4.470 -0.002 0.000 0.287 42 S C -0.341 174.271 174.600 0.021 0.000 1.117 42 S CA -0.390 57.820 58.200 0.017 0.000 1.370 42 S CB 0.432 63.639 63.200 0.012 0.000 1.699 42 S HN 0.425 nan 8.310 nan 0.000 0.418 43 A N -0.096 122.738 122.820 0.024 0.000 2.270 43 A HA 0.622 4.941 4.320 -0.002 0.000 0.166 43 A C 0.600 178.204 177.584 0.032 0.000 2.220 43 A CA 0.643 52.695 52.037 0.025 0.000 1.443 43 A CB -0.602 18.412 19.000 0.023 0.000 1.368 43 A HN 1.977 nan 8.150 nan 0.000 0.346 44 G N 0.560 109.381 108.800 0.035 0.000 2.524 44 G HA2 0.598 4.557 3.960 -0.002 0.000 0.310 44 G HA3 0.598 4.557 3.960 -0.002 0.000 0.310 44 G C -0.257 174.675 174.900 0.054 0.000 1.279 44 G CA 0.393 45.521 45.100 0.046 0.000 0.974 44 G HN 0.960 nan 8.290 nan 0.000 0.484 45 S N 0.345 116.097 115.700 0.086 0.000 2.718 45 S HA 0.609 5.078 4.470 -0.002 0.000 0.300 45 S C 0.170 174.816 174.600 0.078 0.000 1.117 45 S CA -0.840 57.419 58.200 0.100 0.000 1.002 45 S CB 1.429 64.729 63.200 0.167 0.000 1.092 45 S HN 0.547 nan 8.310 nan 0.000 0.542 46 I N 3.525 124.133 120.570 0.064 0.000 2.752 46 I HA 0.100 4.269 4.170 -0.002 0.000 0.286 46 I C -1.754 174.341 176.117 -0.037 0.000 1.180 46 I CA -1.053 60.263 61.300 0.027 0.000 1.404 46 I CB -0.102 37.910 38.000 0.020 0.000 1.389 46 I HN 0.459 nan 8.210 nan 0.000 0.549 47 P HA 0.144 nan 4.420 nan 0.000 0.276 47 P C 0.042 177.253 177.300 -0.149 0.000 1.252 47 P CA -0.301 62.666 63.100 -0.221 0.000 0.802 47 P CB 0.792 32.411 31.700 -0.135 0.000 1.035 48 G N 0.515 109.204 108.800 -0.185 0.000 2.572 48 G HA2 0.094 4.053 3.960 -0.002 0.000 0.261 48 G HA3 0.094 4.053 3.960 -0.002 0.000 0.261 48 G C 1.028 175.909 174.900 -0.032 0.000 1.197 48 G CA -0.367 44.693 45.100 -0.066 0.000 0.870 48 G HN 0.628 nan 8.290 nan 0.000 0.548 49 E N 0.238 120.440 120.200 0.003 0.000 2.058 49 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 49 E C 1.747 178.346 176.600 -0.002 0.000 0.997 49 E CA 0.833 57.244 56.400 0.019 0.000 0.801 49 E CB -0.104 29.624 29.700 0.047 0.000 0.746 49 E HN 0.481 nan 8.360 nan 0.000 0.450 50 R N 1.285 121.780 120.500 -0.009 0.000 2.328 50 R HA 0.159 4.498 4.340 -0.002 0.000 0.206 50 R C -0.005 176.278 176.300 -0.027 0.000 0.990 50 R CA -0.129 55.960 56.100 -0.018 0.000 1.085 50 R CB 0.152 30.445 30.300 -0.013 0.000 0.998 50 R HN 0.028 nan 8.270 nan 0.000 0.484 51 S N 0.682 116.360 115.700 -0.036 0.000 2.549 51 S HA 0.127 4.595 4.470 -0.002 0.000 0.279 51 S C 0.302 174.879 174.600 -0.039 0.000 1.321 51 S CA 0.023 58.196 58.200 -0.045 0.000 1.054 51 S CB 1.482 64.641 63.200 -0.070 0.000 0.899 51 S HN 0.084 nan 8.310 nan 0.000 0.497 52 T N 1.717 116.251 114.554 -0.035 0.000 2.942 52 T HA 0.225 4.574 4.350 -0.002 0.000 0.289 52 T C 1.032 175.712 174.700 -0.033 0.000 1.044 52 T CA -0.869 61.210 62.100 -0.034 0.000 1.023 52 T CB 1.058 69.909 68.868 -0.029 0.000 1.123 52 T HN 0.701 nan 8.240 nan 0.000 0.512 53 D N 0.082 120.459 120.400 -0.037 0.000 2.389 53 D HA -0.095 4.544 4.640 -0.002 0.000 0.221 53 D C 1.005 177.291 176.300 -0.023 0.000 0.974 53 D CA 1.023 55.002 54.000 -0.034 0.000 0.923 53 D CB -0.081 40.693 40.800 -0.044 0.000 0.892 53 D HN 0.415 nan 8.370 nan 0.000 0.518 54 T N -1.025 113.517 114.554 -0.019 0.000 2.989 54 T HA 0.065 4.414 4.350 -0.002 0.000 0.250 54 T C 0.474 175.169 174.700 -0.008 0.000 0.981 54 T CA 0.164 62.257 62.100 -0.011 0.000 0.980 54 T CB 0.779 69.641 68.868 -0.009 0.000 1.133 54 T HN 0.083 nan 8.240 nan 0.000 0.489 55 T N 3.370 117.917 114.554 -0.012 0.000 2.795 55 T HA 0.539 4.888 4.350 -0.002 0.000 0.282 55 T C -0.572 174.121 174.700 -0.013 0.000 0.980 55 T CA -0.634 61.461 62.100 -0.008 0.000 1.012 55 T CB 1.588 70.451 68.868 -0.009 0.000 0.936 55 T HN 0.058 nan 8.240 nan 0.000 0.457 56 K N 1.796 122.196 120.400 -0.000 0.000 2.123 56 K HA 0.790 5.109 4.320 -0.002 0.000 0.259 56 K C -0.054 176.549 176.600 0.005 0.000 0.960 56 K CA -0.682 55.601 56.287 -0.007 0.000 0.872 56 K CB 1.498 34.021 32.500 0.039 0.000 1.079 56 K HN 0.492 nan 8.250 nan 0.000 0.440 57 T N 0.390 114.911 114.554 -0.054 0.000 2.792 57 T HA 0.439 4.788 4.350 -0.002 0.000 0.303 57 T C -1.475 173.139 174.700 -0.143 0.000 1.310 57 T CA -0.897 61.199 62.100 -0.008 0.000 1.007 57 T CB 1.021 69.878 68.868 -0.018 0.000 1.335 57 T HN 0.603 nan 8.240 nan 0.000 0.504 58 H N -0.484 118.603 119.070 0.029 0.000 3.008 58 H HA 0.440 4.995 4.556 -0.002 0.000 0.354 58 H C -2.805 172.576 175.328 0.087 0.000 1.252 58 H CA -1.643 54.439 56.048 0.057 0.000 1.117 58 H CB 1.631 31.429 29.762 0.061 0.000 1.857 58 H HN 0.271 nan 8.280 nan 0.000 0.547 59 P HA 0.003 nan 4.420 nan 0.000 0.256 59 P C -0.907 176.590 177.300 0.328 0.000 1.189 59 P CA 0.612 63.857 63.100 0.242 0.000 0.808 59 P CB 0.143 31.998 31.700 0.259 0.000 0.793 60 T N 4.836 119.484 114.554 0.158 0.000 2.841 60 T HA 0.681 5.030 4.350 -0.002 0.000 0.283 60 T C 0.346 175.045 174.700 -0.001 0.000 1.000 60 T CA -0.521 61.648 62.100 0.116 0.000 0.977 60 T CB 0.769 69.667 68.868 0.049 0.000 0.979 60 T HN 0.222 nan 8.240 nan 0.000 0.446 61 I N -0.601 119.986 120.570 0.028 0.000 3.067 61 I HA 0.863 5.032 4.170 -0.002 0.000 0.312 61 I C -0.898 175.228 176.117 0.015 0.000 1.073 61 I CA -1.235 60.018 61.300 -0.078 0.000 1.016 61 I CB 2.345 40.238 38.000 -0.179 0.000 1.227 61 I HN 0.443 nan 8.210 nan 0.000 0.456 62 K N 2.992 123.385 120.400 -0.011 0.000 2.535 62 K HA 0.494 4.813 4.320 -0.002 0.000 0.251 62 K C -1.796 174.784 176.600 -0.033 0.000 0.942 62 K CA -0.660 55.637 56.287 0.015 0.000 0.798 62 K CB 2.113 34.604 32.500 -0.016 0.000 1.267 62 K HN 0.578 nan 8.250 nan 0.000 0.434 63 I N 3.180 123.747 120.570 -0.004 0.000 2.440 63 I HA 0.232 4.401 4.170 -0.002 0.000 0.294 63 I C 0.132 176.152 176.117 -0.161 0.000 0.995 63 I CA -0.447 60.811 61.300 -0.069 0.000 1.306 63 I CB 1.281 39.303 38.000 0.038 0.000 1.407 63 I HN 0.674 nan 8.210 nan 0.000 0.501 64 N N 3.327 121.805 118.700 -0.370 0.000 2.361 64 N HA 0.300 5.038 4.740 -0.002 0.000 0.302 64 N C 0.705 176.080 175.510 -0.224 0.000 1.074 64 N CA 0.480 53.262 53.050 -0.448 0.000 0.850 64 N CB 2.262 40.074 38.487 -1.126 0.000 1.228 64 N HN 0.815 nan 8.380 nan 0.000 0.491 65 G N 1.234 109.979 108.800 -0.092 0.000 2.189 65 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.267 65 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.267 65 G C -0.470 174.478 174.900 0.080 0.000 0.975 65 G CA 1.147 46.252 45.100 0.008 0.000 0.644 65 G HN 0.737 nan 8.290 nan 0.000 0.537 66 Y N -0.580 119.677 120.300 -0.072 0.000 2.571 66 Y HA 0.637 5.186 4.550 -0.002 0.000 0.341 66 Y C -0.473 175.407 175.900 -0.033 0.000 1.076 66 Y CA -0.055 58.018 58.100 -0.045 0.000 1.029 66 Y CB 2.186 40.620 38.460 -0.044 0.000 1.308 66 Y HN 0.562 nan 8.280 nan 0.000 0.461 67 T N 2.643 116.659 114.554 -0.898 0.000 3.225 67 T HA 0.642 4.991 4.350 -0.002 0.000 0.356 67 T C -0.774 173.485 174.700 -0.736 0.000 1.460 67 T CA 0.355 62.169 62.100 -0.477 0.000 1.126 67 T CB 0.589 69.320 68.868 -0.227 0.000 1.321 67 T HN 1.818 nan 8.240 nan 0.000 0.478 68 G N 4.105 112.763 108.800 -0.236 0.000 2.302 68 G HA2 0.293 4.252 3.960 -0.002 0.000 0.276 68 G HA3 0.293 4.252 3.960 -0.002 0.000 0.276 68 G C -3.180 171.815 174.900 0.158 0.000 1.316 68 G CA -0.207 44.840 45.100 -0.089 0.000 0.988 68 G HN 0.756 nan 8.290 nan 0.000 0.479 69 P HA 0.517 nan 4.420 nan 0.000 0.271 69 P C 0.505 177.912 177.300 0.179 0.000 1.244 69 P CA 1.281 64.467 63.100 0.144 0.000 0.793 69 P CB 1.279 33.037 31.700 0.097 0.000 0.984 70 G N -0.904 107.945 108.800 0.082 0.000 2.356 70 G HA2 0.440 4.399 3.960 -0.002 0.000 0.300 70 G HA3 0.440 4.399 3.960 -0.002 0.000 0.300 70 G C -1.200 173.700 174.900 -0.000 0.000 1.331 70 G CA -0.138 44.969 45.100 0.012 0.000 0.905 70 G HN 0.784 nan 8.290 nan 0.000 0.587 71 T N -3.048 111.490 114.554 -0.026 0.000 2.901 71 T HA 0.843 5.192 4.350 -0.002 0.000 0.293 71 T C -1.185 173.527 174.700 0.020 0.000 1.084 71 T CA -0.463 61.638 62.100 0.001 0.000 1.008 71 T CB 1.969 70.833 68.868 -0.007 0.000 1.170 71 T HN 2.033 nan 8.240 nan 0.000 0.509 72 V N 0.767 120.738 119.914 0.095 0.000 2.686 72 V HA 0.772 4.890 4.120 -0.002 0.000 0.306 72 V C -0.960 175.260 176.094 0.210 0.000 1.065 72 V CA -0.913 61.497 62.300 0.183 0.000 0.894 72 V CB 1.827 33.867 31.823 0.361 0.000 1.004 72 V HN 1.144 nan 8.190 nan 0.000 0.424 73 R N 5.946 126.529 120.500 0.138 0.000 2.562 73 R HA 0.748 5.087 4.340 -0.002 0.000 0.298 73 R C -1.561 174.777 176.300 0.063 0.000 0.961 73 R CA -0.669 55.497 56.100 0.109 0.000 0.881 73 R CB 1.708 31.992 30.300 -0.027 0.000 1.159 73 R HN 0.778 nan 8.270 nan 0.000 0.450 74 I N 4.122 124.756 120.570 0.107 0.000 2.476 74 I HA 0.232 4.401 4.170 -0.002 0.000 0.281 74 I C -0.550 175.520 176.117 -0.079 0.000 1.040 74 I CA -0.504 60.687 61.300 -0.180 0.000 1.094 74 I CB 1.927 39.652 38.000 -0.457 0.000 1.219 74 I HN 0.698 nan 8.210 nan 0.000 0.450 75 S N 5.871 121.494 115.700 -0.130 0.000 2.689 75 S HA 0.741 5.210 4.470 -0.002 0.000 0.306 75 S C -0.669 173.876 174.600 -0.091 0.000 1.104 75 S CA -0.926 57.258 58.200 -0.027 0.000 0.973 75 S CB 2.219 65.413 63.200 -0.010 0.000 1.121 75 S HN 0.244 nan 8.310 nan 0.000 0.523 76 L N 1.581 122.786 121.223 -0.030 0.000 2.379 76 L HA 0.782 5.121 4.340 -0.002 0.000 0.269 76 L C 0.008 176.902 176.870 0.040 0.000 1.084 76 L CA -0.309 54.502 54.840 -0.049 0.000 0.802 76 L CB 1.321 43.347 42.059 -0.054 0.000 1.175 76 L HN 0.864 nan 8.230 nan 0.000 0.448 77 V N -1.837 118.104 119.914 0.044 0.000 3.178 77 V HA 0.696 4.815 4.120 -0.002 0.000 0.302 77 V C -0.121 176.071 176.094 0.162 0.000 1.262 77 V CA -0.744 61.630 62.300 0.124 0.000 1.030 77 V CB 1.376 33.252 31.823 0.087 0.000 1.074 77 V HN 0.861 nan 8.190 nan 0.000 0.438 78 T N -0.720 113.974 114.554 0.233 0.000 2.734 78 T HA 0.206 4.554 4.350 -0.002 0.000 0.314 78 T C 0.818 175.641 174.700 0.205 0.000 1.057 78 T CA 0.671 62.919 62.100 0.248 0.000 1.047 78 T CB 0.758 69.691 68.868 0.108 0.000 0.991 78 T HN 1.119 nan 8.240 nan 0.000 0.540 79 K N 0.007 120.496 120.400 0.149 0.000 2.137 79 K HA -0.027 4.292 4.320 -0.002 0.000 0.202 79 K C -0.232 176.453 176.600 0.142 0.000 1.052 79 K CA 0.458 56.820 56.287 0.125 0.000 0.961 79 K CB -0.085 32.464 32.500 0.082 0.000 0.741 79 K HN 0.654 nan 8.250 nan 0.000 0.452 80 D N 1.589 122.000 120.400 0.019 0.000 2.382 80 D HA 0.047 4.686 4.640 -0.002 0.000 0.245 80 D C -1.761 174.264 176.300 -0.460 0.000 1.120 80 D CA -1.975 51.951 54.000 -0.123 0.000 0.890 80 D CB 1.004 41.731 40.800 -0.122 0.000 1.201 80 D HN -0.068 nan 8.370 nan 0.000 0.433 81 P HA -0.191 nan 4.420 nan 0.000 0.224 81 P C -1.927 174.839 177.300 -0.891 0.000 1.153 81 P CA 1.808 64.514 63.100 -0.658 0.000 0.947 81 P CB -0.877 30.654 31.700 -0.281 0.000 0.790 82 P HA -0.001 nan 4.420 nan 0.000 0.263 82 P C -0.685 176.359 177.300 -0.428 0.000 1.601 82 P CA 0.415 63.280 63.100 -0.391 0.000 1.161 82 P CB -0.799 30.751 31.700 -0.250 0.000 1.730 83 H N 3.875 122.762 119.070 -0.305 0.000 3.330 83 H HA 0.133 4.687 4.556 -0.002 0.000 0.260 83 H C 0.768 175.992 175.328 -0.174 0.000 1.439 83 H CA 0.255 56.107 56.048 -0.326 0.000 1.540 83 H CB -0.152 29.189 29.762 -0.701 0.000 1.698 83 H HN 0.222 nan 8.280 nan 0.000 0.516 84 R N 2.897 123.386 120.500 -0.018 0.000 2.500 84 R HA 0.261 4.600 4.340 -0.002 0.000 0.275 84 R C -2.204 174.172 176.300 0.127 0.000 1.051 84 R CA -1.685 54.437 56.100 0.038 0.000 1.088 84 R CB 0.052 30.332 30.300 -0.033 0.000 1.063 84 R HN 0.321 nan 8.270 nan 0.000 0.511 85 P HA -0.092 nan 4.420 nan 0.000 0.270 85 P C -0.919 176.489 177.300 0.180 0.000 1.227 85 P CA 0.361 63.549 63.100 0.147 0.000 0.788 85 P CB 0.465 32.230 31.700 0.109 0.000 0.926 86 H N 2.260 121.362 119.070 0.052 0.000 2.524 86 H HA 0.211 4.766 4.556 -0.002 0.000 0.353 86 H C -1.659 173.592 175.328 -0.128 0.000 1.136 86 H CA -2.270 53.770 56.048 -0.013 0.000 1.193 86 H CB 1.949 31.686 29.762 -0.042 0.000 1.558 86 H HN 0.246 nan 8.280 nan 0.000 0.515 87 P HA -0.146 nan 4.420 nan 0.000 0.219 87 P C 0.266 177.572 177.300 0.009 0.000 1.146 87 P CA 1.006 63.970 63.100 -0.226 0.000 0.808 87 P CB 0.354 31.780 31.700 -0.457 0.000 0.779 88 H N 1.347 120.548 119.070 0.218 0.000 2.745 88 H HA 0.161 4.716 4.556 -0.002 0.000 0.373 88 H C 1.016 176.317 175.328 -0.046 0.000 1.226 88 H CA 0.125 56.173 56.048 -0.000 0.000 1.435 88 H CB 0.235 29.881 29.762 -0.194 0.000 1.461 88 H HN 0.311 nan 8.280 nan 0.000 0.616 89 E N 1.528 121.749 120.200 0.035 0.000 2.283 89 E HA 0.275 4.624 4.350 -0.002 0.000 0.258 89 E C -0.863 175.696 176.600 -0.068 0.000 0.893 89 E CA -0.631 55.761 56.400 -0.013 0.000 0.798 89 E CB 1.156 30.848 29.700 -0.013 0.000 1.242 89 E HN 0.347 nan 8.360 nan 0.000 0.414 90 L N 2.805 123.985 121.223 -0.071 0.000 2.559 90 L HA 0.061 4.400 4.340 -0.002 0.000 0.282 90 L C 0.356 177.189 176.870 -0.062 0.000 1.232 90 L CA 0.180 54.970 54.840 -0.084 0.000 0.885 90 L CB 0.384 42.406 42.059 -0.062 0.000 1.131 90 L HN 0.550 nan 8.230 nan 0.000 0.498 91 V N 0.243 120.125 119.914 -0.053 0.000 3.074 91 V HA 1.088 5.207 4.120 -0.002 0.000 0.314 91 V C 0.095 176.190 176.094 0.002 0.000 1.117 91 V CA 0.200 62.482 62.300 -0.031 0.000 1.014 91 V CB 1.456 33.256 31.823 -0.037 0.000 1.057 91 V HN 1.037 nan 8.190 nan 0.000 0.438 92 G N 1.364 110.173 108.800 0.014 0.000 2.265 92 G HA2 0.037 3.995 3.960 -0.002 0.000 0.246 92 G HA3 0.037 3.995 3.960 -0.002 0.000 0.246 92 G C -0.845 174.090 174.900 0.059 0.000 1.299 92 G CA -0.489 44.635 45.100 0.040 0.000 1.117 92 G HN 0.938 nan 8.290 nan 0.000 0.485 93 K N 0.709 121.165 120.400 0.094 0.000 2.219 93 K HA 0.385 4.704 4.320 -0.002 0.000 0.258 93 K C 0.228 176.909 176.600 0.135 0.000 1.008 93 K CA 0.328 56.673 56.287 0.096 0.000 0.928 93 K CB 0.385 32.947 32.500 0.103 0.000 0.983 93 K HN 0.554 nan 8.250 nan 0.000 0.484 94 D N -0.934 119.477 120.400 0.019 0.000 3.041 94 D HA -0.194 4.445 4.640 -0.002 0.000 0.214 94 D C -0.368 175.828 176.300 -0.173 0.000 1.153 94 D CA 1.018 54.935 54.000 -0.138 0.000 0.972 94 D CB -1.883 38.714 40.800 -0.338 0.000 1.126 94 D HN 0.381 nan 8.370 nan 0.000 0.400 95 C N 1.380 120.658 119.300 -0.036 0.000 2.405 95 C HA 0.782 5.241 4.460 -0.002 0.000 0.365 95 C C 0.655 175.537 174.990 -0.181 0.000 1.233 95 C CA -0.664 58.308 59.018 -0.076 0.000 2.230 95 C CB 1.157 28.897 27.740 -0.000 0.000 2.443 95 C HN 0.276 nan 8.230 nan 0.000 0.556 96 R N 1.399 121.684 120.500 -0.357 0.000 2.664 96 R HA 0.303 4.642 4.340 -0.002 0.000 0.266 96 R C -0.661 175.261 176.300 -0.630 0.000 1.046 96 R CA -0.475 55.402 56.100 -0.372 0.000 0.885 96 R CB 0.172 30.317 30.300 -0.257 0.000 1.254 96 R HN 0.777 nan 8.270 nan 0.000 0.465 97 D N -0.006 120.185 120.400 -0.348 0.000 2.673 97 D HA -0.227 4.412 4.640 -0.002 0.000 0.186 97 D C 0.915 177.087 176.300 -0.213 0.000 1.079 97 D CA 3.026 56.878 54.000 -0.247 0.000 1.050 97 D CB -0.996 39.707 40.800 -0.162 0.000 1.118 97 D HN 1.069 nan 8.370 nan 0.000 0.426 98 G N -0.920 107.670 108.800 -0.350 0.000 2.672 98 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.197 98 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.197 98 G C 0.065 174.918 174.900 -0.078 0.000 0.995 98 G CA 0.282 45.303 45.100 -0.131 0.000 0.754 98 G HN 0.508 nan 8.290 nan 0.000 0.505 99 Y N -0.806 119.490 120.300 -0.006 0.000 2.833 99 Y HA 0.870 5.418 4.550 -0.002 0.000 0.319 99 Y C -0.305 175.627 175.900 0.053 0.000 1.254 99 Y CA -2.758 55.342 58.100 0.001 0.000 1.138 99 Y CB 0.576 39.028 38.460 -0.013 0.000 1.352 99 Y HN 0.264 nan 8.280 nan 0.000 0.546 100 Y N 0.536 120.906 120.300 0.116 0.000 2.468 100 Y HA 0.650 5.199 4.550 -0.002 0.000 0.342 100 Y C -1.060 174.947 175.900 0.178 0.000 1.021 100 Y CA -1.230 56.906 58.100 0.059 0.000 1.079 100 Y CB 1.991 40.454 38.460 0.005 0.000 1.226 100 Y HN 0.828 nan 8.280 nan 0.000 0.460 101 E N 3.919 123.828 120.200 -0.485 0.000 2.415 101 E HA 0.637 4.986 4.350 -0.002 0.000 0.302 101 E C -2.144 174.173 176.600 -0.473 0.000 0.907 101 E CA -0.460 55.764 56.400 -0.294 0.000 0.798 101 E CB 0.923 30.642 29.700 0.031 0.000 1.315 101 E HN 0.944 nan 8.360 nan 0.000 0.396 102 A N 3.690 126.282 122.820 -0.379 0.000 2.594 102 A HA 0.621 4.940 4.320 -0.002 0.000 0.291 102 A C -1.238 176.333 177.584 -0.021 0.000 1.105 102 A CA -0.876 51.038 52.037 -0.205 0.000 0.694 102 A CB 1.310 20.177 19.000 -0.221 0.000 1.291 102 A HN 0.585 nan 8.150 nan 0.000 0.410 103 D N 0.116 120.518 120.400 0.003 0.000 2.361 103 D HA 0.433 5.072 4.640 -0.002 0.000 0.239 103 D C -0.383 175.962 176.300 0.075 0.000 1.200 103 D CA 0.455 54.474 54.000 0.032 0.000 0.915 103 D CB 0.456 41.272 40.800 0.025 0.000 1.170 103 D HN 0.364 nan 8.370 nan 0.000 0.444 104 L N 1.634 122.898 121.223 0.069 0.000 2.265 104 L HA 0.256 4.594 4.340 -0.002 0.000 0.289 104 L C 0.042 177.009 176.870 0.162 0.000 1.033 104 L CA -1.099 53.796 54.840 0.093 0.000 0.814 104 L CB 0.815 42.860 42.059 -0.025 0.000 1.203 104 L HN 0.649 nan 8.230 nan 0.000 0.423 105 C N 2.468 121.904 119.300 0.226 0.000 2.523 105 C HA 0.088 4.547 4.460 -0.002 0.000 0.406 105 C C -1.188 173.907 174.990 0.174 0.000 1.449 105 C CA -1.077 58.027 59.018 0.144 0.000 1.588 105 C CB -0.481 27.295 27.740 0.059 0.000 2.514 105 C HN 0.638 nan 8.230 nan 0.000 0.606 106 P HA 0.053 nan 4.420 nan 0.000 0.231 106 P C 0.574 177.891 177.300 0.028 0.000 1.168 106 P CA 1.107 64.250 63.100 0.072 0.000 0.779 106 P CB 0.066 31.791 31.700 0.042 0.000 0.844 107 D N -0.764 119.641 120.400 0.008 0.000 2.347 107 D HA -0.019 4.620 4.640 -0.002 0.000 0.215 107 D C 0.799 177.073 176.300 -0.043 0.000 0.976 107 D CA 0.627 54.612 54.000 -0.024 0.000 0.884 107 D CB 0.032 40.813 40.800 -0.031 0.000 0.915 107 D HN 0.315 nan 8.370 nan 0.000 0.526 108 R N -0.937 119.532 120.500 -0.053 0.000 2.808 108 R HA 0.535 4.874 4.340 -0.002 0.000 0.272 108 R C 0.013 176.287 176.300 -0.044 0.000 0.995 108 R CA -0.672 55.371 56.100 -0.096 0.000 0.917 108 R CB 1.114 31.305 30.300 -0.181 0.000 1.217 108 R HN -0.108 nan 8.270 nan 0.000 0.471 109 S N 0.075 115.762 115.700 -0.023 0.000 2.556 109 S HA 0.203 4.672 4.470 -0.002 0.000 0.216 109 S C 0.394 175.057 174.600 0.105 0.000 0.970 109 S CA -0.197 58.060 58.200 0.095 0.000 0.912 109 S CB -0.176 63.041 63.200 0.029 0.000 0.790 109 S HN 0.430 nan 8.310 nan 0.000 0.504 110 I N 2.735 123.247 120.570 -0.096 0.000 2.362 110 I HA 0.429 4.598 4.170 -0.002 0.000 0.289 110 I C -0.894 175.017 176.117 -0.344 0.000 0.994 110 I CA -0.692 60.552 61.300 -0.093 0.000 1.158 110 I CB 1.072 39.008 38.000 -0.106 0.000 1.315 110 I HN 0.117 nan 8.210 nan 0.000 0.451 111 H N 3.228 122.242 119.070 -0.094 0.000 2.762 111 H HA 0.528 5.083 4.556 -0.002 0.000 0.310 111 H C -0.331 174.773 175.328 -0.372 0.000 1.004 111 H CA -0.452 55.465 56.048 -0.218 0.000 1.267 111 H CB 1.624 31.292 29.762 -0.157 0.000 1.437 111 H HN 0.471 nan 8.280 nan 0.000 0.498 112 S N 2.777 118.246 115.700 -0.384 0.000 2.565 112 S HA 0.524 4.993 4.470 -0.002 0.000 0.290 112 S C -0.983 173.229 174.600 -0.646 0.000 1.150 112 S CA -0.669 57.345 58.200 -0.311 0.000 1.058 112 S CB 0.304 63.435 63.200 -0.116 0.000 1.032 112 S HN 0.393 nan 8.310 nan 0.000 0.510 113 F N 3.109 123.060 119.950 0.002 0.000 2.359 113 F HA 0.388 4.914 4.527 -0.002 0.000 0.369 113 F C 0.863 176.572 175.800 -0.151 0.000 1.084 113 F CA -0.717 57.236 58.000 -0.078 0.000 1.096 113 F CB 1.445 40.363 39.000 -0.137 0.000 1.335 113 F HN 0.472 nan 8.300 nan 0.000 0.457 114 Q N 0.666 120.291 119.800 -0.291 0.000 2.515 114 Q HA 0.009 4.348 4.340 -0.002 0.000 0.212 114 Q C 0.132 175.873 176.000 -0.433 0.000 0.970 114 Q CA 0.422 55.697 55.803 -0.880 0.000 0.941 114 Q CB -0.123 28.279 28.738 -0.560 0.000 0.998 114 Q HN 0.429 nan 8.270 nan 0.000 0.518 115 N N 0.144 118.799 118.700 -0.076 0.000 2.478 115 N HA 0.418 5.157 4.740 -0.002 0.000 0.291 115 N C -1.778 173.772 175.510 0.067 0.000 1.090 115 N CA -0.283 52.788 53.050 0.035 0.000 0.911 115 N CB 0.977 39.485 38.487 0.035 0.000 1.546 115 N HN 0.038 nan 8.380 nan 0.000 0.500 116 L N 1.741 123.002 121.223 0.064 0.000 2.787 116 L HA 0.483 4.822 4.340 -0.002 0.000 0.260 116 L C -0.467 176.402 176.870 -0.002 0.000 0.921 116 L CA -0.864 53.981 54.840 0.008 0.000 0.984 116 L CB 2.137 44.172 42.059 -0.041 0.000 1.519 116 L HN 0.678 nan 8.230 nan 0.000 0.452 117 G N 3.725 112.506 108.800 -0.031 0.000 2.643 117 G HA2 0.636 4.595 3.960 -0.002 0.000 0.305 117 G HA3 0.636 4.595 3.960 -0.002 0.000 0.305 117 G C -0.820 174.006 174.900 -0.123 0.000 1.387 117 G CA -0.429 44.638 45.100 -0.054 0.000 0.982 117 G HN 0.311 nan 8.290 nan 0.000 0.501 118 I N 2.085 122.540 120.570 -0.192 0.000 2.308 118 I HA 0.175 4.344 4.170 -0.002 0.000 0.293 118 I C 0.347 176.259 176.117 -0.342 0.000 1.078 118 I CA 0.026 61.106 61.300 -0.367 0.000 1.292 118 I CB 1.091 38.656 38.000 -0.724 0.000 1.423 118 I HN 0.426 nan 8.210 nan 0.000 0.493 119 Q N 6.173 125.813 119.800 -0.267 0.000 2.331 119 Q HA 0.283 4.622 4.340 -0.002 0.000 0.257 119 Q C -0.450 175.371 176.000 -0.298 0.000 0.957 119 Q CA -0.602 55.065 55.803 -0.226 0.000 0.923 119 Q CB 1.575 30.245 28.738 -0.114 0.000 1.212 119 Q HN 0.859 nan 8.270 nan 0.000 0.443 120 C N 1.446 120.457 119.300 -0.482 0.000 2.539 120 C HA 0.709 5.168 4.460 -0.002 0.000 0.392 120 C C 0.503 175.377 174.990 -0.193 0.000 1.269 120 C CA -0.977 57.719 59.018 -0.536 0.000 2.250 120 C CB 0.388 27.617 27.740 -0.851 0.000 2.584 120 C HN 0.649 nan 8.230 nan 0.000 0.589 121 V N 2.944 122.987 119.914 0.214 0.000 2.612 121 V HA 0.581 4.699 4.120 -0.002 0.000 0.301 121 V C -0.445 175.840 176.094 0.320 0.000 1.046 121 V CA -0.392 62.040 62.300 0.220 0.000 0.946 121 V CB 1.616 33.523 31.823 0.139 0.000 1.003 121 V HN 1.027 nan 8.190 nan 0.000 0.459 122 K N 4.496 125.084 120.400 0.314 0.000 2.276 122 K HA 0.379 4.698 4.320 -0.002 0.000 0.285 122 K C 0.573 177.253 176.600 0.134 0.000 1.062 122 K CA -0.376 56.069 56.287 0.262 0.000 0.918 122 K CB 0.784 33.376 32.500 0.153 0.000 1.055 122 K HN 0.526 nan 8.250 nan 0.000 0.477 123 K N 2.052 122.524 120.400 0.119 0.000 2.207 123 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 123 K C 1.625 178.244 176.600 0.033 0.000 1.046 123 K CA 1.478 57.801 56.287 0.060 0.000 0.929 123 K CB -0.005 32.534 32.500 0.066 0.000 0.720 123 K HN 0.529 nan 8.250 nan 0.000 0.463 124 R N 0.532 121.054 120.500 0.037 0.000 2.189 124 R HA -0.096 4.243 4.340 -0.002 0.000 0.223 124 R C -0.026 176.283 176.300 0.015 0.000 1.092 124 R CA 1.854 57.966 56.100 0.021 0.000 0.989 124 R CB -0.060 30.250 30.300 0.017 0.000 0.876 124 R HN 0.254 nan 8.270 nan 0.000 0.457 125 D N -0.536 119.877 120.400 0.022 0.000 2.513 125 D HA 0.044 4.683 4.640 -0.002 0.000 0.222 125 D C 1.093 177.387 176.300 -0.010 0.000 1.210 125 D CA -0.132 53.875 54.000 0.012 0.000 0.825 125 D CB 0.480 41.297 40.800 0.027 0.000 1.037 125 D HN 0.087 nan 8.370 nan 0.000 0.506 126 L N 0.530 121.736 121.223 -0.028 0.000 2.201 126 L HA -0.008 4.331 4.340 -0.002 0.000 0.212 126 L C 1.856 178.648 176.870 -0.130 0.000 1.105 126 L CA 1.417 56.197 54.840 -0.100 0.000 0.775 126 L CB 0.155 42.135 42.059 -0.132 0.000 0.913 126 L HN -0.021 nan 8.230 nan 0.000 0.440 127 E N -0.783 119.372 120.200 -0.074 0.000 2.347 127 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 127 E C 2.031 178.603 176.600 -0.047 0.000 1.008 127 E CA 0.763 57.127 56.400 -0.059 0.000 0.852 127 E CB 0.142 29.826 29.700 -0.027 0.000 0.783 127 E HN 0.692 nan 8.360 nan 0.000 0.505 128 Q N -0.398 119.378 119.800 -0.040 0.000 2.134 128 Q HA -0.012 4.327 4.340 -0.002 0.000 0.195 128 Q C 2.080 178.060 176.000 -0.033 0.000 0.958 128 Q CA 0.902 56.690 55.803 -0.025 0.000 0.840 128 Q CB -0.113 28.618 28.738 -0.011 0.000 0.918 128 Q HN 0.236 nan 8.270 nan 0.000 0.467 129 A N 1.444 124.235 122.820 -0.048 0.000 1.873 129 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 129 A C 2.008 179.551 177.584 -0.068 0.000 1.193 129 A CA 2.036 54.041 52.037 -0.053 0.000 0.629 129 A CB -0.999 17.957 19.000 -0.073 0.000 0.826 129 A HN 0.630 nan 8.150 nan 0.000 0.447 130 I N -2.101 118.398 120.570 -0.119 0.000 2.493 130 I HA -0.089 4.080 4.170 -0.002 0.000 0.254 130 I C 2.230 178.326 176.117 -0.035 0.000 1.160 130 I CA 1.824 63.062 61.300 -0.102 0.000 1.445 130 I CB -1.031 36.879 38.000 -0.150 0.000 1.086 130 I HN 0.168 nan 8.210 nan 0.000 0.433 131 S N 0.724 116.406 115.700 -0.030 0.000 2.353 131 S HA -0.217 4.251 4.470 -0.002 0.000 0.222 131 S C 2.113 176.715 174.600 0.003 0.000 1.035 131 S CA 1.730 59.925 58.200 -0.008 0.000 1.025 131 S CB -0.308 62.887 63.200 -0.008 0.000 0.902 131 S HN 0.617 nan 8.310 nan 0.000 0.440 132 Q N 1.079 120.881 119.800 0.004 0.000 2.096 132 Q HA -0.063 4.275 4.340 -0.002 0.000 0.204 132 Q C 2.327 178.348 176.000 0.036 0.000 0.982 132 Q CA 0.993 56.807 55.803 0.019 0.000 0.850 132 Q CB -0.697 28.052 28.738 0.018 0.000 0.901 132 Q HN 0.469 nan 8.270 nan 0.000 0.422 133 R N 1.021 121.540 120.500 0.031 0.000 2.115 133 R HA -0.152 4.186 4.340 -0.002 0.000 0.239 133 R C 2.487 178.813 176.300 0.044 0.000 1.133 133 R CA 1.832 57.961 56.100 0.048 0.000 0.935 133 R CB -1.117 29.203 30.300 0.034 0.000 0.853 133 R HN 0.529 nan 8.270 nan 0.000 0.433 134 I N -0.512 120.079 120.570 0.034 0.000 2.676 134 I HA -0.123 4.046 4.170 -0.002 0.000 0.259 134 I C 2.061 178.194 176.117 0.026 0.000 1.194 134 I CA 0.782 62.102 61.300 0.032 0.000 1.473 134 I CB -0.464 37.554 38.000 0.031 0.000 1.096 134 I HN -0.056 nan 8.210 nan 0.000 0.443 135 Q N 1.401 121.217 119.800 0.027 0.000 1.975 135 Q HA -0.212 4.127 4.340 -0.002 0.000 0.205 135 Q C 2.223 178.241 176.000 0.030 0.000 0.990 135 Q CA 2.472 58.290 55.803 0.025 0.000 0.845 135 Q CB -0.786 27.966 28.738 0.025 0.000 0.913 135 Q HN 0.530 nan 8.270 nan 0.000 0.420 136 T N 0.528 115.111 114.554 0.047 0.000 3.317 136 T HA -0.024 4.325 4.350 -0.002 0.000 0.250 136 T C 0.286 174.999 174.700 0.023 0.000 1.106 136 T CA 0.226 62.361 62.100 0.058 0.000 0.986 136 T CB -0.710 68.239 68.868 0.134 0.000 1.010 136 T HN 0.377 nan 8.240 nan 0.000 0.560 137 N N 2.126 120.835 118.700 0.016 0.000 2.702 137 N HA -0.228 4.511 4.740 -0.002 0.000 0.261 137 N C -0.756 174.737 175.510 -0.027 0.000 0.965 137 N CA 0.480 53.531 53.050 0.002 0.000 0.795 137 N CB -1.634 36.848 38.487 -0.008 0.000 0.909 137 N HN 0.531 nan 8.380 nan 0.000 0.546 138 N N 1.266 119.955 118.700 -0.019 0.000 2.719 138 N HA 0.188 4.927 4.740 -0.002 0.000 0.243 138 N C -1.166 174.341 175.510 -0.004 0.000 1.104 138 N CA -0.224 52.781 53.050 -0.075 0.000 0.981 138 N CB -0.211 38.247 38.487 -0.048 0.000 1.290 138 N HN 0.505 nan 8.380 nan 0.000 0.513 139 N N 3.727 122.433 118.700 0.011 0.000 2.710 139 N HA 0.260 4.999 4.740 -0.002 0.000 0.244 139 N C -2.141 173.439 175.510 0.116 0.000 1.321 139 N CA -1.612 51.492 53.050 0.090 0.000 0.758 139 N CB 1.108 39.662 38.487 0.111 0.000 1.284 139 N HN 0.189 nan 8.380 nan 0.000 0.530 140 P HA -0.163 nan 4.420 nan 0.000 0.217 140 P C 0.152 177.428 177.300 -0.041 0.000 1.158 140 P CA 1.519 64.612 63.100 -0.010 0.000 0.887 140 P CB 0.086 31.790 31.700 0.007 0.000 0.792 141 F N -2.507 117.495 119.950 0.086 0.000 2.660 141 F HA 0.114 4.640 4.527 -0.002 0.000 0.302 141 F C 0.703 176.404 175.800 -0.167 0.000 1.103 141 F CA -0.557 57.458 58.000 0.026 0.000 1.340 141 F CB -1.613 37.383 39.000 -0.007 0.000 1.048 141 F HN 0.103 nan 8.300 nan 0.000 0.551 142 H N 0.097 119.245 119.070 0.130 0.000 1.931 142 H HA -0.131 4.424 4.556 -0.002 0.000 0.301 142 H C -0.676 174.700 175.328 0.080 0.000 0.787 142 H CA 0.205 56.298 56.048 0.074 0.000 1.003 142 H CB -1.639 28.139 29.762 0.026 0.000 1.514 142 H HN 0.225 nan 8.280 nan 0.000 0.265 143 V N 0.989 120.924 119.914 0.035 0.000 2.713 143 V HA 0.684 4.803 4.120 -0.002 0.000 0.307 143 V C -1.789 174.316 176.094 0.019 0.000 1.052 143 V CA -2.035 60.255 62.300 -0.015 0.000 0.967 143 V CB 2.005 33.815 31.823 -0.021 0.000 1.019 143 V HN 0.561 nan 8.190 nan 0.000 0.459 144 P HA 0.283 nan 4.420 nan 0.000 0.274 144 P C 0.790 178.097 177.300 0.011 0.000 1.246 144 P CA -0.375 62.734 63.100 0.015 0.000 0.795 144 P CB 0.784 32.488 31.700 0.006 0.000 1.006 145 I N -0.057 120.522 120.570 0.016 0.000 3.083 145 I HA -0.118 4.050 4.170 -0.002 0.000 0.273 145 I C 1.716 177.837 176.117 0.006 0.000 1.297 145 I CA 1.424 62.734 61.300 0.016 0.000 1.452 145 I CB -1.627 36.384 38.000 0.018 0.000 1.078 145 I HN 0.428 nan 8.210 nan 0.000 0.484 146 E N 1.136 121.334 120.200 -0.004 0.000 2.460 146 E HA -0.026 4.323 4.350 -0.002 0.000 0.200 146 E C 1.373 177.956 176.600 -0.029 0.000 1.011 146 E CA 0.403 56.795 56.400 -0.013 0.000 0.912 146 E CB 0.217 29.910 29.700 -0.012 0.000 0.953 146 E HN 0.180 nan 8.360 nan 0.000 0.494 147 E N 0.446 120.627 120.200 -0.032 0.000 2.437 147 E HA 0.127 4.476 4.350 -0.002 0.000 0.195 147 E C -0.323 176.235 176.600 -0.070 0.000 1.029 147 E CA 0.082 56.448 56.400 -0.056 0.000 0.948 147 E CB 0.508 30.176 29.700 -0.054 0.000 1.082 147 E HN 0.330 nan 8.360 nan 0.000 0.456 148 Q N 0.591 120.360 119.800 -0.052 0.000 2.470 148 Q HA 0.230 4.569 4.340 -0.002 0.000 0.389 148 Q C -0.034 175.929 176.000 -0.062 0.000 0.888 148 Q CA -0.239 55.535 55.803 -0.050 0.000 1.106 148 Q CB 1.057 29.814 28.738 0.032 0.000 1.368 148 Q HN 0.002 nan 8.270 nan 0.000 0.403 149 R N -0.680 119.748 120.500 -0.121 0.000 3.157 149 R HA -0.044 4.295 4.340 -0.002 0.000 0.290 149 R C 1.398 177.645 176.300 -0.089 0.000 1.050 149 R CA 0.870 56.910 56.100 -0.101 0.000 1.189 149 R CB 0.147 30.373 30.300 -0.123 0.000 1.179 149 R HN 0.424 nan 8.270 nan 0.000 0.536 150 G N 0.433 109.215 108.800 -0.030 0.000 3.042 150 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.212 150 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.212 150 G C -0.227 174.707 174.900 0.057 0.000 1.166 150 G CA -0.147 44.996 45.100 0.071 0.000 0.767 150 G HN 0.713 nan 8.290 nan 0.000 0.546 151 D N 0.376 120.718 120.400 -0.098 0.000 2.374 151 D HA 0.111 4.750 4.640 -0.002 0.000 0.240 151 D C -1.199 174.974 176.300 -0.212 0.000 1.229 151 D CA -0.443 53.504 54.000 -0.089 0.000 0.895 151 D CB 0.527 41.270 40.800 -0.095 0.000 1.046 151 D HN 0.147 nan 8.370 nan 0.000 0.498 152 Y N 1.083 121.347 120.300 -0.061 0.000 2.402 152 Y HA 0.111 4.660 4.550 -0.002 0.000 0.332 152 Y C 0.304 176.192 175.900 -0.020 0.000 0.960 152 Y CA -1.183 56.853 58.100 -0.106 0.000 1.228 152 Y CB 1.259 39.586 38.460 -0.221 0.000 1.120 152 Y HN 0.295 nan 8.280 nan 0.000 0.491 153 D N 4.265 124.746 120.400 0.136 0.000 2.429 153 D HA 0.001 4.640 4.640 -0.002 0.000 0.253 153 D C 0.532 177.031 176.300 0.332 0.000 1.294 153 D CA 0.488 54.604 54.000 0.193 0.000 1.063 153 D CB 0.367 41.264 40.800 0.161 0.000 1.096 153 D HN 0.641 nan 8.370 nan 0.000 0.516 154 L N 2.638 124.051 121.223 0.318 0.000 2.622 154 L HA -0.028 4.311 4.340 -0.002 0.000 0.233 154 L C 1.251 178.410 176.870 0.481 0.000 1.156 154 L CA 0.108 55.220 54.840 0.453 0.000 0.866 154 L CB -0.356 41.921 42.059 0.363 0.000 0.980 154 L HN 0.306 nan 8.230 nan 0.000 0.448 155 N N 0.269 119.165 118.700 0.328 0.000 2.331 155 N HA 0.031 4.770 4.740 -0.002 0.000 0.180 155 N C 0.513 176.194 175.510 0.284 0.000 1.019 155 N CA 0.841 54.037 53.050 0.244 0.000 0.881 155 N CB 0.164 38.774 38.487 0.207 0.000 0.972 155 N HN 0.333 nan 8.380 nan 0.000 0.435 156 A N -0.955 122.065 122.820 0.334 0.000 2.524 156 A HA 0.829 5.148 4.320 -0.002 0.000 0.286 156 A C -1.223 176.438 177.584 0.129 0.000 1.203 156 A CA -0.574 51.578 52.037 0.192 0.000 0.736 156 A CB 1.458 20.413 19.000 -0.073 0.000 1.322 156 A HN -0.087 nan 8.150 nan 0.000 0.424 157 V N -0.681 119.200 119.914 -0.055 0.000 3.264 157 V HA 0.658 4.777 4.120 -0.002 0.000 0.294 157 V C -1.749 174.248 176.094 -0.161 0.000 1.429 157 V CA -0.699 61.490 62.300 -0.185 0.000 1.053 157 V CB 2.443 34.035 31.823 -0.386 0.000 1.128 157 V HN 1.027 nan 8.190 nan 0.000 0.452 158 R N 3.230 123.649 120.500 -0.134 0.000 2.574 158 R HA 0.657 4.996 4.340 -0.002 0.000 0.288 158 R C -1.437 174.778 176.300 -0.143 0.000 1.004 158 R CA -0.751 55.279 56.100 -0.118 0.000 0.895 158 R CB 2.093 32.337 30.300 -0.095 0.000 1.191 158 R HN 0.562 nan 8.270 nan 0.000 0.444 159 L N 1.566 122.686 121.223 -0.173 0.000 2.397 159 L HA 0.365 4.704 4.340 -0.002 0.000 0.271 159 L C -0.002 176.662 176.870 -0.344 0.000 1.148 159 L CA -0.548 54.102 54.840 -0.317 0.000 0.825 159 L CB 1.097 42.904 42.059 -0.420 0.000 1.117 159 L HN 0.598 nan 8.230 nan 0.000 0.456 160 C N 3.570 122.615 119.300 -0.425 0.000 2.369 160 C HA 0.551 5.010 4.460 -0.002 0.000 0.322 160 C C -0.356 174.348 174.990 -0.477 0.000 1.258 160 C CA -0.753 58.107 59.018 -0.265 0.000 1.487 160 C CB 0.007 27.724 27.740 -0.038 0.000 2.165 160 C HN 0.576 nan 8.230 nan 0.000 0.483 161 F N 4.976 124.885 119.950 -0.069 0.000 2.313 161 F HA 0.374 4.900 4.527 -0.002 0.000 0.369 161 F C 0.740 176.497 175.800 -0.071 0.000 1.109 161 F CA -0.073 57.879 58.000 -0.080 0.000 1.132 161 F CB 0.763 39.720 39.000 -0.072 0.000 1.291 161 F HN 0.429 nan 8.300 nan 0.000 0.496 162 Q N 3.506 123.320 119.800 0.024 0.000 2.456 162 Q HA 0.310 4.649 4.340 -0.002 0.000 0.234 162 Q C -0.594 175.412 176.000 0.010 0.000 1.061 162 Q CA -0.315 55.475 55.803 -0.023 0.000 0.896 162 Q CB 1.669 30.355 28.738 -0.087 0.000 1.233 162 Q HN 0.364 nan 8.270 nan 0.000 0.506 163 V N 2.641 122.563 119.914 0.012 0.000 2.439 163 V HA 0.439 4.558 4.120 -0.002 0.000 0.282 163 V C 0.318 176.369 176.094 -0.072 0.000 1.039 163 V CA -0.176 62.117 62.300 -0.013 0.000 0.913 163 V CB 1.889 33.703 31.823 -0.016 0.000 0.983 163 V HN 0.574 nan 8.190 nan 0.000 0.460 164 T N 4.527 119.027 114.554 -0.091 0.000 2.863 164 T HA 0.759 5.108 4.350 -0.002 0.000 0.285 164 T C -0.324 174.260 174.700 -0.193 0.000 1.009 164 T CA -0.337 61.688 62.100 -0.125 0.000 0.989 164 T CB 1.723 70.537 68.868 -0.089 0.000 1.004 164 T HN 0.730 nan 8.240 nan 0.000 0.455 165 V N 0.724 120.479 119.914 -0.264 0.000 3.089 165 V HA 0.775 4.894 4.120 -0.002 0.000 0.312 165 V C -1.454 174.485 176.094 -0.259 0.000 1.433 165 V CA -1.455 60.593 62.300 -0.421 0.000 1.025 165 V CB 1.541 32.722 31.823 -1.071 0.000 1.077 165 V HN 0.624 nan 8.190 nan 0.000 0.478 166 R N 0.891 121.258 120.500 -0.222 0.000 2.540 166 R HA 0.589 4.928 4.340 -0.002 0.000 0.287 166 R C -0.910 175.385 176.300 -0.008 0.000 0.980 166 R CA -0.671 55.410 56.100 -0.032 0.000 0.966 166 R CB 0.525 30.880 30.300 0.091 0.000 1.106 166 R HN 0.855 nan 8.270 nan 0.000 0.480 167 D N 1.944 122.343 120.400 -0.001 0.000 2.362 167 D HA 0.132 4.770 4.640 -0.002 0.000 0.242 167 D C -1.384 174.941 176.300 0.043 0.000 1.132 167 D CA -1.986 52.020 54.000 0.010 0.000 0.907 167 D CB 0.972 41.773 40.800 0.001 0.000 1.195 167 D HN 0.142 nan 8.370 nan 0.000 0.429 168 P HA -0.065 nan 4.420 nan 0.000 0.229 168 P C -0.199 177.122 177.300 0.036 0.000 1.150 168 P CA 0.925 64.055 63.100 0.050 0.000 0.765 168 P CB 0.424 32.148 31.700 0.041 0.000 0.783 169 A N -1.329 121.508 122.820 0.028 0.000 2.113 169 A HA 0.614 4.933 4.320 -0.002 0.000 0.211 169 A C 1.862 179.458 177.584 0.020 0.000 2.359 169 A CA 0.875 52.924 52.037 0.019 0.000 1.274 169 A CB -0.540 18.467 19.000 0.012 0.000 1.160 169 A HN 0.160 nan 8.150 nan 0.000 0.585 170 G N -1.508 107.299 108.800 0.013 0.000 2.529 170 G HA2 0.208 4.167 3.960 -0.002 0.000 0.174 170 G HA3 0.208 4.167 3.960 -0.002 0.000 0.174 170 G C 0.517 175.418 174.900 0.002 0.000 1.373 170 G CA -0.010 45.096 45.100 0.010 0.000 0.820 170 G HN 0.366 nan 8.290 nan 0.000 0.962 171 R N 2.381 122.878 120.500 -0.004 0.000 2.538 171 R HA 0.105 4.444 4.340 -0.002 0.000 0.282 171 R C -2.458 173.827 176.300 -0.026 0.000 1.009 171 R CA -1.309 54.782 56.100 -0.015 0.000 1.063 171 R CB 0.240 30.530 30.300 -0.017 0.000 0.945 171 R HN 0.066 nan 8.270 nan 0.000 0.414 172 P HA -0.009 nan 4.420 nan 0.000 0.268 172 P C -0.362 176.897 177.300 -0.068 0.000 1.282 172 P CA -0.358 62.711 63.100 -0.052 0.000 0.880 172 P CB 0.378 32.050 31.700 -0.048 0.000 0.971 173 L N 5.368 126.540 121.223 -0.086 0.000 2.418 173 L HA 0.154 4.493 4.340 -0.002 0.000 0.274 173 L C -0.259 176.545 176.870 -0.110 0.000 1.135 173 L CA -0.195 54.591 54.840 -0.091 0.000 0.870 173 L CB -0.134 41.867 42.059 -0.097 0.000 1.154 173 L HN 0.297 nan 8.230 nan 0.000 0.462 174 L N 5.708 126.878 121.223 -0.088 0.000 2.255 174 L HA 0.363 4.702 4.340 -0.002 0.000 0.289 174 L C -0.637 176.186 176.870 -0.079 0.000 1.046 174 L CA -0.694 54.091 54.840 -0.090 0.000 0.816 174 L CB 0.726 42.732 42.059 -0.088 0.000 1.197 174 L HN 0.551 nan 8.230 nan 0.000 0.427 175 L N 3.847 125.022 121.223 -0.079 0.000 2.453 175 L HA 0.265 4.604 4.340 -0.002 0.000 0.261 175 L C 0.818 177.661 176.870 -0.044 0.000 1.179 175 L CA 0.310 55.121 54.840 -0.048 0.000 0.813 175 L CB 0.882 42.917 42.059 -0.040 0.000 1.110 175 L HN 0.540 nan 8.230 nan 0.000 0.466 176 T N 4.107 118.649 114.554 -0.020 0.000 2.867 176 T HA 0.123 4.472 4.350 -0.002 0.000 0.297 176 T C -2.273 172.399 174.700 -0.047 0.000 0.989 176 T CA -0.573 61.503 62.100 -0.040 0.000 1.159 176 T CB 0.097 68.964 68.868 -0.001 0.000 0.928 176 T HN 0.388 nan 8.240 nan 0.000 0.538 177 P HA 0.147 nan 4.420 nan 0.000 0.266 177 P C -0.793 176.515 177.300 0.013 0.000 1.215 177 P CA -0.168 62.849 63.100 -0.139 0.000 0.763 177 P CB 0.435 31.854 31.700 -0.468 0.000 0.806 178 V N 5.514 125.504 119.914 0.126 0.000 2.398 178 V HA 0.186 4.305 4.120 -0.002 0.000 0.286 178 V C 0.553 176.793 176.094 0.244 0.000 1.026 178 V CA -0.711 61.691 62.300 0.170 0.000 0.868 178 V CB 1.352 33.251 31.823 0.126 0.000 0.982 178 V HN 0.375 nan 8.190 nan 0.000 0.443 179 L N 4.684 126.003 121.223 0.160 0.000 2.334 179 L HA 0.513 4.852 4.340 -0.002 0.000 0.277 179 L C 0.726 177.640 176.870 0.074 0.000 1.075 179 L CA 0.680 55.572 54.840 0.086 0.000 0.804 179 L CB 1.791 43.811 42.059 -0.066 0.000 1.174 179 L HN 0.878 nan 8.230 nan 0.000 0.438 180 S N 1.606 117.351 115.700 0.074 0.000 2.707 180 S HA 0.458 4.927 4.470 -0.002 0.000 0.276 180 S C 0.010 174.614 174.600 0.007 0.000 1.179 180 S CA -0.713 57.497 58.200 0.016 0.000 0.992 180 S CB 0.561 63.819 63.200 0.095 0.000 1.030 180 S HN 0.490 nan 8.310 nan 0.000 0.554 181 H N 2.360 121.448 119.070 0.029 0.000 2.815 181 H HA 0.312 4.867 4.556 -0.002 0.000 0.350 181 H C -2.048 173.249 175.328 -0.051 0.000 1.080 181 H CA -1.344 54.711 56.048 0.011 0.000 1.433 181 H CB -0.229 29.558 29.762 0.040 0.000 1.432 181 H HN 0.524 nan 8.280 nan 0.000 0.592 182 P HA -0.014 nan 4.420 nan 0.000 0.266 182 P C 0.193 177.270 177.300 -0.372 0.000 1.193 182 P CA 0.214 63.171 63.100 -0.238 0.000 0.770 182 P CB 0.814 32.295 31.700 -0.365 0.000 0.836 183 I N 0.744 121.100 120.570 -0.356 0.000 2.441 183 I HA 0.512 4.681 4.170 -0.002 0.000 0.295 183 I C -1.044 174.924 176.117 -0.248 0.000 0.994 183 I CA -1.193 60.001 61.300 -0.177 0.000 1.144 183 I CB 1.011 39.027 38.000 0.027 0.000 1.314 183 I HN 0.039 nan 8.210 nan 0.000 0.445 184 F N 4.047 124.056 119.950 0.099 0.000 2.518 184 F HA 0.515 5.041 4.527 -0.002 0.000 0.338 184 F C 0.534 176.045 175.800 -0.481 0.000 1.065 184 F CA -0.390 57.550 58.000 -0.099 0.000 1.012 184 F CB 0.630 39.577 39.000 -0.089 0.000 1.297 184 F HN 0.509 nan 8.300 nan 0.000 0.489 185 D N -0.487 119.561 120.400 -0.587 0.000 2.539 185 D HA 0.187 4.826 4.640 -0.002 0.000 0.276 185 D C -0.860 175.251 176.300 -0.314 0.000 1.206 185 D CA -0.508 52.980 54.000 -0.853 0.000 1.081 185 D CB 0.669 40.856 40.800 -1.022 0.000 1.142 185 D HN 0.464 nan 8.370 nan 0.000 0.595 186 N N 0.572 119.129 118.700 -0.238 0.000 2.420 186 N HA 0.049 4.788 4.740 -0.002 0.000 0.262 186 N C 0.556 176.015 175.510 -0.084 0.000 1.144 186 N CA -0.161 52.820 53.050 -0.115 0.000 0.952 186 N CB 1.383 39.829 38.487 -0.068 0.000 1.081 186 N HN 0.168 nan 8.380 nan 0.000 0.480 187 R N 2.806 123.262 120.500 -0.073 0.000 2.112 187 R HA 0.212 4.550 4.340 -0.002 0.000 0.216 187 R C 0.107 176.381 176.300 -0.043 0.000 1.080 187 R CA 0.757 56.822 56.100 -0.060 0.000 0.996 187 R CB 0.214 30.471 30.300 -0.072 0.000 0.902 187 R HN 0.621 nan 8.270 nan 0.000 0.449 192 A N 1.485 124.285 122.820 -0.033 0.000 2.386 192 A HA 0.610 4.929 4.320 -0.002 0.000 0.246 192 A C 0.106 177.673 177.584 -0.027 0.000 1.089 192 A CA -0.070 51.948 52.037 -0.031 0.000 0.790 192 A CB 0.184 19.162 19.000 -0.037 0.000 1.042 192 A HN 0.571 nan 8.150 nan 0.000 0.497 193 E N 1.291 121.477 120.200 -0.024 0.000 2.035 193 E HA 0.400 4.749 4.350 -0.002 0.000 0.271 193 E C -1.252 175.335 176.600 -0.021 0.000 0.953 193 E CA -0.720 55.668 56.400 -0.020 0.000 0.777 193 E CB 0.204 29.895 29.700 -0.016 0.000 1.104 193 E HN 0.430 nan 8.360 nan 0.000 0.408 194 L N 4.712 125.920 121.223 -0.024 0.000 2.534 194 L HA 0.128 4.466 4.340 -0.002 0.000 0.271 194 L C 0.194 177.052 176.870 -0.020 0.000 1.178 194 L CA 0.994 55.818 54.840 -0.026 0.000 0.907 194 L CB 0.051 42.092 42.059 -0.031 0.000 1.164 194 L HN 0.529 nan 8.230 nan 0.000 0.482 195 K N 4.664 125.054 120.400 -0.018 0.000 2.507 195 K HA 0.504 4.823 4.320 -0.002 0.000 0.251 195 K C -1.184 175.410 176.600 -0.010 0.000 0.943 195 K CA -0.565 55.714 56.287 -0.012 0.000 0.794 195 K CB 1.279 33.774 32.500 -0.008 0.000 1.188 195 K HN 0.451 nan 8.250 nan 0.000 0.428 196 I N 4.782 125.348 120.570 -0.007 0.000 2.325 196 I HA 0.111 4.280 4.170 -0.002 0.000 0.291 196 I C 0.846 176.969 176.117 0.009 0.000 1.019 196 I CA -0.733 60.567 61.300 0.000 0.000 1.302 196 I CB 1.125 39.124 38.000 -0.002 0.000 1.401 196 I HN 0.788 nan 8.210 nan 0.000 0.485 197 C N 4.909 124.218 119.300 0.016 0.000 2.541 197 C HA 0.252 4.711 4.460 -0.002 0.000 0.284 197 C C 1.141 176.145 174.990 0.023 0.000 1.341 197 C CA -0.002 59.027 59.018 0.017 0.000 1.732 197 C CB -0.388 27.363 27.740 0.018 0.000 2.126 197 C HN 0.642 nan 8.230 nan 0.000 0.505 198 R N -0.436 120.084 120.500 0.034 0.000 2.740 198 R HA 0.667 5.005 4.340 -0.002 0.000 0.273 198 R C -1.986 174.349 176.300 0.059 0.000 0.998 198 R CA -0.273 55.850 56.100 0.038 0.000 0.900 198 R CB 2.161 32.481 30.300 0.034 0.000 1.223 198 R HN 0.011 nan 8.270 nan 0.000 0.466 199 V N 3.256 123.205 119.914 0.059 0.000 2.567 199 V HA 0.059 4.178 4.120 -0.002 0.000 0.298 199 V C 0.623 176.750 176.094 0.054 0.000 1.047 199 V CA -0.794 61.556 62.300 0.083 0.000 0.880 199 V CB 1.755 33.642 31.823 0.107 0.000 1.009 199 V HN 0.868 nan 8.190 nan 0.000 0.429 200 N N 4.353 123.080 118.700 0.046 0.000 2.520 200 N HA -0.086 4.653 4.740 -0.002 0.000 0.185 200 N C 0.485 175.986 175.510 -0.014 0.000 1.068 200 N CA 0.511 53.552 53.050 -0.015 0.000 0.911 200 N CB 0.401 38.835 38.487 -0.088 0.000 0.961 200 N HN 0.704 nan 8.380 nan 0.000 0.446 201 R N 0.021 120.541 120.500 0.033 0.000 2.515 201 R HA 0.165 4.504 4.340 -0.002 0.000 0.278 201 R C -1.315 175.049 176.300 0.106 0.000 1.107 201 R CA -0.465 55.656 56.100 0.035 0.000 0.945 201 R CB 0.601 30.925 30.300 0.039 0.000 1.219 201 R HN 0.331 nan 8.270 nan 0.000 0.434 202 N N 1.611 120.285 118.700 -0.043 0.000 2.351 202 N HA 0.111 4.850 4.740 -0.002 0.000 0.254 202 N C -1.112 173.926 175.510 -0.786 0.000 1.241 202 N CA -0.493 52.454 53.050 -0.172 0.000 0.883 202 N CB 1.363 39.801 38.487 -0.082 0.000 1.202 202 N HN 0.264 nan 8.380 nan 0.000 0.512 203 S N -0.606 114.639 115.700 -0.759 0.000 2.535 203 S HA 0.762 5.231 4.470 -0.002 0.000 0.272 203 S C -0.956 173.411 174.600 -0.388 0.000 1.149 203 S CA -0.249 57.480 58.200 -0.785 0.000 0.888 203 S CB 1.559 64.522 63.200 -0.395 0.000 1.110 203 S HN 0.464 nan 8.310 nan 0.000 0.463 204 G N 1.167 109.810 108.800 -0.261 0.000 2.506 204 G HA2 0.529 4.488 3.960 -0.002 0.000 0.292 204 G HA3 0.529 4.488 3.960 -0.002 0.000 0.292 204 G C -0.753 174.222 174.900 0.124 0.000 1.425 204 G CA -0.082 45.041 45.100 0.039 0.000 0.788 204 G HN 1.134 nan 8.290 nan 0.000 0.490 205 S N -1.390 114.401 115.700 0.152 0.000 2.563 205 S HA 0.112 4.581 4.470 -0.002 0.000 0.284 205 S C 1.943 176.742 174.600 0.331 0.000 1.331 205 S CA 0.225 58.531 58.200 0.175 0.000 1.047 205 S CB -0.074 63.193 63.200 0.111 0.000 0.859 205 S HN 1.571 nan 8.310 nan 0.000 0.514 206 C N 4.379 123.825 119.300 0.243 0.000 2.456 206 C HA 0.217 4.676 4.460 -0.002 0.000 0.279 206 C C 2.006 177.048 174.990 0.086 0.000 1.427 206 C CA -0.197 58.921 59.018 0.166 0.000 1.778 206 C CB -1.779 25.994 27.740 0.055 0.000 1.842 206 C HN 0.815 nan 8.230 nan 0.000 0.531 207 L N 1.631 122.918 121.223 0.107 0.000 2.599 207 L HA 0.277 4.616 4.340 -0.002 0.000 0.230 207 L C 1.768 178.702 176.870 0.108 0.000 1.141 207 L CA 0.718 55.602 54.840 0.073 0.000 0.877 207 L CB -1.182 40.907 42.059 0.049 0.000 1.009 207 L HN 0.712 nan 8.230 nan 0.000 0.447 208 G N 0.175 109.092 108.800 0.194 0.000 2.692 208 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.248 208 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.248 208 G C 0.727 175.704 174.900 0.130 0.000 1.340 208 G CA -0.170 45.053 45.100 0.206 0.000 0.896 208 G HN 0.668 nan 8.290 nan 0.000 0.570 209 G N -1.801 107.062 108.800 0.104 0.000 2.157 209 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.239 209 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.239 209 G C 0.021 174.961 174.900 0.068 0.000 0.982 209 G CA 1.030 46.177 45.100 0.078 0.000 0.650 209 G HN 1.198 nan 8.290 nan 0.000 0.527 210 D N 0.866 121.311 120.400 0.075 0.000 2.264 210 D HA 0.381 5.020 4.640 -0.002 0.000 0.250 210 D C 0.483 176.778 176.300 -0.008 0.000 1.113 210 D CA -0.048 53.985 54.000 0.054 0.000 0.871 210 D CB 1.448 42.309 40.800 0.101 0.000 1.167 210 D HN 0.534 nan 8.370 nan 0.000 0.447 211 E N 2.229 122.425 120.200 -0.007 0.000 2.313 211 E HA 0.353 4.702 4.350 -0.002 0.000 0.276 211 E C -0.712 175.840 176.600 -0.080 0.000 1.031 211 E CA -0.292 56.085 56.400 -0.039 0.000 0.857 211 E CB 0.644 30.386 29.700 0.070 0.000 1.040 211 E HN 0.377 nan 8.360 nan 0.000 0.408 212 I N 4.481 124.877 120.570 -0.289 0.000 2.534 212 I HA 0.246 4.415 4.170 -0.002 0.000 0.288 212 I C -1.133 174.940 176.117 -0.073 0.000 1.077 212 I CA -0.869 60.281 61.300 -0.250 0.000 1.051 212 I CB 1.222 38.879 38.000 -0.571 0.000 1.234 212 I HN 0.485 nan 8.210 nan 0.000 0.425 213 F N 6.366 126.216 119.950 -0.166 0.000 2.410 213 F HA 0.521 5.047 4.527 -0.002 0.000 0.349 213 F C -0.053 175.736 175.800 -0.018 0.000 1.117 213 F CA -0.720 57.233 58.000 -0.079 0.000 1.104 213 F CB 1.287 40.252 39.000 -0.059 0.000 1.122 213 F HN 0.219 nan 8.300 nan 0.000 0.483 214 L N 5.445 126.769 121.223 0.167 0.000 2.381 214 L HA 0.611 4.950 4.340 -0.002 0.000 0.274 214 L C -1.666 175.259 176.870 0.092 0.000 0.988 214 L CA -0.553 54.374 54.840 0.146 0.000 0.824 214 L CB 1.315 43.495 42.059 0.203 0.000 1.263 214 L HN 0.456 nan 8.230 nan 0.000 0.410 215 L N 5.496 126.768 121.223 0.081 0.000 2.295 215 L HA 0.632 4.970 4.340 -0.002 0.000 0.285 215 L C -0.223 176.670 176.870 0.038 0.000 1.035 215 L CA -0.667 54.210 54.840 0.062 0.000 0.806 215 L CB 1.352 43.450 42.059 0.064 0.000 1.214 215 L HN 0.796 nan 8.230 nan 0.000 0.426 216 C N -0.858 118.458 119.300 0.026 0.000 3.318 216 C HA 0.647 5.106 4.460 -0.002 0.000 0.329 216 C C -0.182 174.811 174.990 0.005 0.000 1.449 216 C CA -0.973 58.050 59.018 0.009 0.000 1.397 216 C CB 1.701 29.436 27.740 -0.007 0.000 1.810 216 C HN 0.661 nan 8.230 nan 0.000 0.449 217 D N 0.304 120.701 120.400 -0.004 0.000 2.414 217 D HA 0.277 4.916 4.640 -0.002 0.000 0.251 217 D C -0.178 176.113 176.300 -0.016 0.000 1.252 217 D CA -0.136 53.859 54.000 -0.008 0.000 0.999 217 D CB 0.400 41.193 40.800 -0.012 0.000 1.093 217 D HN 0.482 nan 8.370 nan 0.000 0.515 218 K N 0.112 120.499 120.400 -0.022 0.000 2.472 218 K HA 0.222 4.541 4.320 -0.002 0.000 0.280 218 K C -0.282 176.296 176.600 -0.036 0.000 1.028 218 K CA 0.003 56.271 56.287 -0.032 0.000 1.045 218 K CB 0.176 32.654 32.500 -0.038 0.000 0.902 218 K HN 0.220 nan 8.250 nan 0.000 0.478 219 V N -0.276 119.616 119.914 -0.038 0.000 3.040 219 V HA 0.354 4.472 4.120 -0.002 0.000 0.312 219 V C -0.884 175.183 176.094 -0.046 0.000 1.115 219 V CA -1.275 61.002 62.300 -0.038 0.000 0.998 219 V CB 2.114 33.922 31.823 -0.026 0.000 1.042 219 V HN 0.561 nan 8.190 nan 0.000 0.433 220 Q N 1.920 121.689 119.800 -0.050 0.000 2.290 220 Q HA 0.327 4.666 4.340 -0.002 0.000 0.259 220 Q C 0.585 176.570 176.000 -0.024 0.000 0.941 220 Q CA -0.520 55.244 55.803 -0.065 0.000 0.912 220 Q CB 2.333 31.010 28.738 -0.101 0.000 1.244 220 Q HN 0.995 nan 8.270 nan 0.000 0.441 221 K N 0.834 121.226 120.400 -0.013 0.000 2.362 221 K HA -0.136 4.183 4.320 -0.002 0.000 0.200 221 K C 0.177 176.793 176.600 0.027 0.000 1.046 221 K CA 1.374 57.680 56.287 0.033 0.000 0.952 221 K CB 0.288 32.807 32.500 0.031 0.000 0.753 221 K HN 0.340 nan 8.250 nan 0.000 0.466 222 E N 0.803 121.005 120.200 0.003 0.000 2.474 222 E HA 0.006 4.355 4.350 -0.002 0.000 0.194 222 E C -0.186 176.417 176.600 0.005 0.000 1.041 222 E CA 0.454 56.861 56.400 0.011 0.000 0.874 222 E CB 0.430 30.154 29.700 0.040 0.000 0.914 222 E HN 0.270 nan 8.360 nan 0.000 0.498 223 D N 0.135 120.533 120.400 -0.003 0.000 2.945 223 D HA 0.284 4.923 4.640 -0.002 0.000 0.366 223 D C -1.259 175.039 176.300 -0.004 0.000 1.352 223 D CA -0.319 53.674 54.000 -0.012 0.000 0.810 223 D CB 0.032 40.815 40.800 -0.028 0.000 1.170 223 D HN -0.034 nan 8.370 nan 0.000 0.461 224 I N 0.556 121.144 120.570 0.029 0.000 2.918 224 I HA 0.468 4.637 4.170 -0.002 0.000 0.301 224 I C -1.677 174.529 176.117 0.148 0.000 1.312 224 I CA -0.447 60.890 61.300 0.061 0.000 1.007 224 I CB 1.728 39.769 38.000 0.068 0.000 1.281 224 I HN 0.104 nan 8.210 nan 0.000 0.440 225 E N 4.250 124.535 120.200 0.141 0.000 2.429 225 E HA 0.544 4.893 4.350 -0.002 0.000 0.280 225 E C -1.859 174.790 176.600 0.080 0.000 1.068 225 E CA -0.964 55.579 56.400 0.238 0.000 0.837 225 E CB 1.836 31.605 29.700 0.114 0.000 1.357 225 E HN 0.192 nan 8.360 nan 0.000 0.455 226 V N 1.900 121.847 119.914 0.055 0.000 2.313 226 V HA 0.182 4.301 4.120 -0.002 0.000 0.278 226 V C -1.228 174.905 176.094 0.065 0.000 1.017 226 V CA -0.691 61.509 62.300 -0.166 0.000 0.823 226 V CB 0.131 31.550 31.823 -0.674 0.000 1.010 226 V HN 0.599 nan 8.190 nan 0.000 0.443 227 Y N 5.922 126.145 120.300 -0.128 0.000 2.504 227 Y HA 0.508 5.057 4.550 -0.002 0.000 0.351 227 Y C -0.462 175.369 175.900 -0.115 0.000 0.988 227 Y CA -1.464 56.601 58.100 -0.058 0.000 1.239 227 Y CB 0.491 38.906 38.460 -0.075 0.000 1.128 227 Y HN 0.537 nan 8.280 nan 0.000 0.525 228 F N 4.413 124.138 119.950 -0.375 0.000 2.334 228 F HA 0.235 4.761 4.527 -0.002 0.000 0.365 228 F C 0.738 176.209 175.800 -0.548 0.000 1.124 228 F CA -0.346 57.466 58.000 -0.314 0.000 1.166 228 F CB 0.707 39.639 39.000 -0.114 0.000 1.355 228 F HN 0.307 nan 8.300 nan 0.000 0.532 229 T N 2.032 116.399 114.554 -0.312 0.000 2.875 229 T HA 0.786 5.134 4.350 -0.002 0.000 0.284 229 T C 0.205 175.030 174.700 0.208 0.000 0.995 229 T CA -0.309 61.645 62.100 -0.243 0.000 1.060 229 T CB 0.874 69.578 68.868 -0.274 0.000 0.967 229 T HN 0.757 nan 8.240 nan 0.000 0.476 230 G N 3.093 112.107 108.800 0.356 0.000 2.949 230 G HA2 0.692 4.651 3.960 -0.002 0.000 0.285 230 G HA3 0.692 4.651 3.960 -0.002 0.000 0.285 230 G C -2.893 172.196 174.900 0.315 0.000 1.395 230 G CA -1.213 44.187 45.100 0.500 0.000 0.901 230 G HN 0.590 nan 8.290 nan 0.000 0.519 231 P HA 0.252 nan 4.420 nan 0.000 0.273 231 P C 0.691 178.098 177.300 0.179 0.000 1.428 231 P CA 0.932 64.139 63.100 0.178 0.000 0.995 231 P CB 0.454 32.240 31.700 0.143 0.000 1.286 232 G N 1.830 110.726 108.800 0.160 0.000 2.136 232 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.242 232 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.242 232 G C -0.567 174.457 174.900 0.207 0.000 0.989 232 G CA -0.112 45.071 45.100 0.139 0.000 0.682 232 G HN 0.557 nan 8.290 nan 0.000 0.522 233 W N 0.185 121.494 121.300 0.016 0.000 2.962 233 W HA 0.737 5.396 4.660 -0.001 0.000 0.341 233 W C -0.759 175.760 176.519 -0.000 0.000 1.155 233 W CA -0.779 56.562 57.345 -0.007 0.000 1.165 233 W CB 1.511 30.968 29.460 -0.006 0.000 1.435 233 W HN 0.293 nan 8.180 nan 0.000 0.546 234 E N 3.071 122.653 120.200 -1.028 0.000 2.647 234 E HA 0.510 4.859 4.350 -0.002 0.000 0.320 234 E C -1.891 174.096 176.600 -1.022 0.000 0.951 234 E CA -0.334 55.487 56.400 -0.965 0.000 0.809 234 E CB 0.781 30.240 29.700 -0.401 0.000 1.295 234 E HN 0.701 nan 8.360 nan 0.000 0.407 235 A N 3.900 126.119 122.820 -1.001 0.000 2.552 235 A HA 0.916 5.235 4.320 -0.002 0.000 0.288 235 A C -1.163 176.316 177.584 -0.175 0.000 1.193 235 A CA -0.785 50.946 52.037 -0.511 0.000 0.713 235 A CB 1.690 20.416 19.000 -0.456 0.000 1.305 235 A HN 0.561 nan 8.150 nan 0.000 0.424 236 R N -0.795 119.675 120.500 -0.049 0.000 2.744 236 R HA 0.544 4.883 4.340 -0.002 0.000 0.279 236 R C 0.080 176.420 176.300 0.067 0.000 0.977 236 R CA -0.374 55.789 56.100 0.104 0.000 0.906 236 R CB 2.212 32.566 30.300 0.091 0.000 1.197 236 R HN 0.999 nan 8.270 nan 0.000 0.463 237 G N 0.652 109.570 108.800 0.196 0.000 2.442 237 G HA2 0.162 4.121 3.960 -0.002 0.000 0.249 237 G HA3 0.162 4.121 3.960 -0.002 0.000 0.249 237 G C -0.482 174.622 174.900 0.341 0.000 1.263 237 G CA -0.271 44.966 45.100 0.229 0.000 0.846 237 G HN 0.430 nan 8.290 nan 0.000 0.555 238 S N 0.967 116.882 115.700 0.360 0.000 2.465 238 S HA 0.657 5.126 4.470 -0.002 0.000 0.279 238 S C -0.594 174.276 174.600 0.450 0.000 1.201 238 S CA -0.253 58.106 58.200 0.265 0.000 1.053 238 S CB 0.075 63.371 63.200 0.161 0.000 0.953 238 S HN 0.712 nan 8.310 nan 0.000 0.488 239 F N -0.825 119.192 119.950 0.112 0.000 2.744 239 F HA 0.659 5.184 4.527 -0.002 0.000 0.311 239 F C -0.761 175.072 175.800 0.056 0.000 1.144 239 F CA -1.114 56.950 58.000 0.107 0.000 0.938 239 F CB 0.420 39.521 39.000 0.168 0.000 1.292 239 F HN 0.281 nan 8.300 nan 0.000 0.444 240 S N 1.047 116.795 115.700 0.080 0.000 2.654 240 S HA 0.273 4.742 4.470 -0.002 0.000 0.283 240 S C 0.665 175.298 174.600 0.055 0.000 1.180 240 S CA -0.667 57.520 58.200 -0.023 0.000 1.021 240 S CB 1.679 64.896 63.200 0.029 0.000 1.018 240 S HN 0.824 nan 8.310 nan 0.000 0.532 241 Q N 0.707 120.502 119.800 -0.009 0.000 2.248 241 Q HA -0.193 4.146 4.340 -0.002 0.000 0.208 241 Q C 1.971 178.019 176.000 0.081 0.000 0.984 241 Q CA 1.413 57.241 55.803 0.041 0.000 0.875 241 Q CB -0.312 28.424 28.738 -0.003 0.000 0.910 241 Q HN 0.822 nan 8.270 nan 0.000 0.433 242 A N 0.578 123.441 122.820 0.071 0.000 2.119 242 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 242 A C 1.125 178.764 177.584 0.092 0.000 1.152 242 A CA 0.889 52.966 52.037 0.066 0.000 0.708 242 A CB 0.121 19.150 19.000 0.049 0.000 0.805 242 A HN 0.216 nan 8.150 nan 0.000 0.460 243 D N -0.216 120.272 120.400 0.146 0.000 2.349 243 D HA 0.077 4.716 4.640 -0.002 0.000 0.224 243 D C -0.115 176.250 176.300 0.108 0.000 1.029 243 D CA 0.403 54.483 54.000 0.133 0.000 0.879 243 D CB 0.285 41.219 40.800 0.223 0.000 0.906 243 D HN 0.145 nan 8.370 nan 0.000 0.528 244 V N 1.849 121.842 119.914 0.132 0.000 2.304 244 V HA 0.007 4.126 4.120 -0.002 0.000 0.262 244 V C -0.034 176.103 176.094 0.071 0.000 1.061 244 V CA -0.642 61.710 62.300 0.087 0.000 0.872 244 V CB 0.265 32.150 31.823 0.105 0.000 1.077 244 V HN 0.107 nan 8.190 nan 0.000 0.480 245 H N 5.891 124.946 119.070 -0.025 0.000 3.089 245 H HA 0.331 4.886 4.556 -0.002 0.000 0.262 245 H C 1.004 176.324 175.328 -0.013 0.000 1.160 245 H CA -0.079 55.956 56.048 -0.022 0.000 1.482 245 H CB -0.176 29.564 29.762 -0.036 0.000 1.511 245 H HN 0.549 nan 8.280 nan 0.000 0.483 246 R N 3.021 123.296 120.500 -0.375 0.000 3.758 246 R HA -0.322 4.016 4.340 -0.002 0.000 0.299 246 R C 0.369 176.574 176.300 -0.159 0.000 1.182 246 R CA 1.314 57.219 56.100 -0.326 0.000 0.809 246 R CB -1.760 28.226 30.300 -0.523 0.000 1.249 246 R HN 1.074 nan 8.270 nan 0.000 0.497 247 Q N -3.994 115.752 119.800 -0.091 0.000 2.282 247 Q HA -0.270 4.069 4.340 -0.002 0.000 0.182 247 Q C 0.665 176.647 176.000 -0.030 0.000 0.609 247 Q CA 1.492 57.264 55.803 -0.053 0.000 1.397 247 Q CB -1.987 26.714 28.738 -0.062 0.000 1.458 247 Q HN 0.571 nan 8.270 nan 0.000 0.852 248 V N -4.368 115.538 119.914 -0.013 0.000 3.253 248 V HA 0.836 4.954 4.120 -0.002 0.000 0.320 248 V C 0.165 176.294 176.094 0.058 0.000 1.442 248 V CA 0.463 62.775 62.300 0.020 0.000 1.097 248 V CB 1.054 32.892 31.823 0.025 0.000 1.008 248 V HN 0.513 nan 8.190 nan 0.000 0.463 249 A N 0.446 123.307 122.820 0.067 0.000 2.604 249 A HA 0.887 5.205 4.320 -0.002 0.000 0.295 249 A C -1.362 176.228 177.584 0.011 0.000 1.067 249 A CA -0.537 51.539 52.037 0.065 0.000 0.683 249 A CB 1.698 20.771 19.000 0.122 0.000 1.281 249 A HN 0.349 nan 8.150 nan 0.000 0.407 250 I N 1.277 121.821 120.570 -0.044 0.000 2.571 250 I HA 0.415 4.584 4.170 -0.002 0.000 0.289 250 I C -1.086 174.951 176.117 -0.133 0.000 1.115 250 I CA -0.932 60.291 61.300 -0.128 0.000 1.045 250 I CB 2.241 40.078 38.000 -0.271 0.000 1.238 250 I HN 0.326 nan 8.210 nan 0.000 0.424 251 V N 6.970 126.756 119.914 -0.213 0.000 2.357 251 V HA 0.519 4.638 4.120 -0.002 0.000 0.284 251 V C -0.496 175.573 176.094 -0.042 0.000 1.018 251 V CA -0.416 61.680 62.300 -0.340 0.000 0.841 251 V CB 0.939 32.374 31.823 -0.647 0.000 0.991 251 V HN 0.596 nan 8.190 nan 0.000 0.437 252 F N 3.418 123.301 119.950 -0.112 0.000 2.692 252 F HA 0.839 5.365 4.527 -0.002 0.000 0.320 252 F C -0.556 175.303 175.800 0.099 0.000 1.123 252 F CA -1.536 56.495 58.000 0.051 0.000 0.961 252 F CB 1.599 40.597 39.000 -0.003 0.000 1.383 252 F HN 0.195 nan 8.300 nan 0.000 0.483 253 R N 0.665 121.339 120.500 0.289 0.000 2.664 253 R HA 0.513 4.852 4.340 -0.002 0.000 0.286 253 R C -0.774 175.686 176.300 0.267 0.000 0.967 253 R CA -0.762 55.413 56.100 0.126 0.000 0.933 253 R CB 1.977 32.348 30.300 0.120 0.000 1.146 253 R HN 0.904 nan 8.270 nan 0.000 0.468 254 T N 0.314 114.925 114.554 0.095 0.000 2.913 254 T HA 0.266 4.615 4.350 -0.002 0.000 0.297 254 T C -1.891 172.785 174.700 -0.041 0.000 1.029 254 T CA -1.419 60.652 62.100 -0.048 0.000 1.104 254 T CB 1.018 69.806 68.868 -0.133 0.000 0.964 254 T HN 0.334 nan 8.240 nan 0.000 0.532 255 P HA 0.373 nan 4.420 nan 0.000 0.276 255 P C -2.847 174.550 177.300 0.162 0.000 1.252 255 P CA -1.977 61.120 63.100 -0.006 0.000 0.802 255 P CB -0.352 31.298 31.700 -0.084 0.000 1.035 256 P HA 0.155 nan 4.420 nan 0.000 0.275 256 P C -0.461 176.884 177.300 0.076 0.000 1.227 256 P CA 0.111 63.273 63.100 0.103 0.000 0.781 256 P CB 0.069 31.804 31.700 0.060 0.000 0.906 257 Y N 2.908 122.912 120.300 -0.494 0.000 2.299 257 Y HA 0.354 4.903 4.550 -0.002 0.000 0.335 257 Y C 1.628 177.148 175.900 -0.633 0.000 1.287 257 Y CA -0.260 57.215 58.100 -1.042 0.000 1.424 257 Y CB 0.450 37.880 38.460 -1.717 0.000 1.326 257 Y HN 0.527 nan 8.280 nan 0.000 0.567 258 A N 1.725 123.371 122.820 -1.956 0.000 1.892 258 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 258 A C 0.647 177.785 177.584 -0.743 0.000 1.188 258 A CA 1.960 53.314 52.037 -1.138 0.000 0.631 258 A CB -0.778 17.466 19.000 -1.261 0.000 0.822 258 A HN 0.720 nan 8.150 nan 0.000 0.447 259 D N -0.866 119.023 120.400 -0.852 0.000 2.359 259 D HA 0.295 4.934 4.640 -0.002 0.000 0.230 259 D C -1.969 174.265 176.300 -0.110 0.000 1.118 259 D CA -2.240 51.590 54.000 -0.284 0.000 0.844 259 D CB 1.384 42.115 40.800 -0.114 0.000 1.059 259 D HN 0.131 nan 8.370 nan 0.000 0.493 260 P HA 0.099 nan 4.420 nan 0.000 0.255 260 P C 0.161 177.453 177.300 -0.013 0.000 1.248 260 P CA -0.035 63.039 63.100 -0.043 0.000 0.807 260 P CB 0.590 32.263 31.700 -0.044 0.000 1.150 261 S N -0.250 115.443 115.700 -0.012 0.000 2.664 261 S HA 0.192 4.661 4.470 -0.002 0.000 0.245 261 S C 0.405 175.010 174.600 0.008 0.000 1.019 261 S CA -0.398 57.802 58.200 0.001 0.000 0.996 261 S CB -0.417 62.780 63.200 -0.004 0.000 0.878 261 S HN 0.007 nan 8.310 nan 0.000 0.493 262 L N 2.141 123.374 121.223 0.017 0.000 2.593 262 L HA -0.014 4.325 4.340 -0.002 0.000 0.287 262 L C 1.289 178.167 176.870 0.014 0.000 1.243 262 L CA 1.020 55.874 54.840 0.023 0.000 0.890 262 L CB 0.611 42.688 42.059 0.029 0.000 1.134 262 L HN 0.149 nan 8.230 nan 0.000 0.502 263 Q N 2.645 122.451 119.800 0.010 0.000 2.402 263 Q HA 0.451 4.790 4.340 -0.002 0.000 0.231 263 Q C -0.417 175.584 176.000 0.002 0.000 0.888 263 Q CA 0.857 56.664 55.803 0.007 0.000 0.938 263 Q CB 0.652 29.394 28.738 0.007 0.000 1.086 263 Q HN 0.739 nan 8.270 nan 0.000 0.543 264 A N 0.589 123.408 122.820 -0.001 0.000 2.386 264 A HA 0.723 5.042 4.320 -0.002 0.000 0.311 264 A C -2.605 174.966 177.584 -0.021 0.000 1.068 264 A CA -1.690 50.341 52.037 -0.009 0.000 0.743 264 A CB 0.737 19.733 19.000 -0.007 0.000 1.258 264 A HN -0.001 nan 8.150 nan 0.000 0.429 265 P HA 0.206 nan 4.420 nan 0.000 0.267 265 P C -0.686 176.577 177.300 -0.062 0.000 1.201 265 P CA 0.114 63.185 63.100 -0.047 0.000 0.775 265 P CB 0.618 32.287 31.700 -0.052 0.000 0.854 266 V N 3.520 123.375 119.914 -0.098 0.000 2.638 266 V HA 0.403 4.522 4.120 -0.002 0.000 0.306 266 V C -0.629 175.411 176.094 -0.090 0.000 1.052 266 V CA -0.928 61.300 62.300 -0.120 0.000 0.885 266 V CB 1.637 33.304 31.823 -0.260 0.000 0.999 266 V HN 0.359 nan 8.190 nan 0.000 0.424 267 R N 4.468 124.947 120.500 -0.035 0.000 2.441 267 R HA 0.674 5.012 4.340 -0.002 0.000 0.284 267 R C -0.799 175.551 176.300 0.082 0.000 1.070 267 R CA -0.219 55.887 56.100 0.010 0.000 1.047 267 R CB 1.523 31.832 30.300 0.014 0.000 1.016 267 R HN 0.554 nan 8.270 nan 0.000 0.477 268 V N 0.339 120.358 119.914 0.176 0.000 3.078 268 V HA 0.291 4.410 4.120 -0.002 0.000 0.311 268 V C -0.106 176.147 176.094 0.264 0.000 1.138 268 V CA -0.782 61.700 62.300 0.302 0.000 1.007 268 V CB 2.543 34.689 31.823 0.538 0.000 1.045 268 V HN 0.820 nan 8.190 nan 0.000 0.432 269 S N 2.724 118.560 115.700 0.227 0.000 2.585 269 S HA 0.806 5.275 4.470 -0.002 0.000 0.277 269 S C -0.611 173.985 174.600 -0.008 0.000 1.241 269 S CA -0.508 57.754 58.200 0.103 0.000 1.041 269 S CB 0.707 63.947 63.200 0.068 0.000 0.987 269 S HN 0.753 nan 8.310 nan 0.000 0.512 270 M N 4.657 124.178 119.600 -0.131 0.000 2.271 270 M HA 0.503 4.982 4.480 -0.002 0.000 0.285 270 M C -1.711 174.422 176.300 -0.278 0.000 1.059 270 M CA -0.308 54.722 55.300 -0.449 0.000 0.940 270 M CB 1.515 33.764 32.600 -0.584 0.000 1.636 270 M HN 0.832 nan 8.290 nan 0.000 0.460 271 Q N 2.602 122.237 119.800 -0.274 0.000 2.590 271 Q HA 0.591 4.930 4.340 -0.002 0.000 0.295 271 Q C -1.837 174.103 176.000 -0.099 0.000 0.973 271 Q CA -1.271 54.460 55.803 -0.120 0.000 0.768 271 Q CB 1.798 30.527 28.738 -0.015 0.000 1.479 271 Q HN 0.598 nan 8.270 nan 0.000 0.419 272 L N 1.397 122.580 121.223 -0.066 0.000 2.350 272 L HA 0.529 4.868 4.340 -0.002 0.000 0.275 272 L C -0.314 176.534 176.870 -0.037 0.000 1.099 272 L CA 0.343 55.145 54.840 -0.062 0.000 0.808 272 L CB 1.026 43.050 42.059 -0.058 0.000 1.149 272 L HN 0.697 nan 8.230 nan 0.000 0.442 273 R N 2.902 123.377 120.500 -0.043 0.000 2.538 273 R HA 0.448 4.787 4.340 -0.002 0.000 0.292 273 R C -0.920 175.334 176.300 -0.076 0.000 1.008 273 R CA -0.783 55.265 56.100 -0.087 0.000 0.896 273 R CB 1.194 31.390 30.300 -0.173 0.000 1.187 273 R HN 0.635 nan 8.270 nan 0.000 0.440 274 R N 5.774 126.226 120.500 -0.080 0.000 2.198 274 R HA 0.302 4.641 4.340 -0.002 0.000 0.339 274 R C -2.018 174.234 176.300 -0.081 0.000 1.020 274 R CA -1.921 54.141 56.100 -0.063 0.000 0.864 274 R CB 1.199 31.466 30.300 -0.054 0.000 1.105 274 R HN 0.415 nan 8.270 nan 0.000 0.463 275 P HA -0.194 nan 4.420 nan 0.000 0.215 275 P C 1.050 178.311 177.300 -0.065 0.000 1.153 275 P CA 1.470 64.522 63.100 -0.080 0.000 0.853 275 P CB 0.212 31.875 31.700 -0.062 0.000 0.788 276 S N -0.330 115.340 115.700 -0.049 0.000 2.440 276 S HA -0.186 4.283 4.470 -0.002 0.000 0.238 276 S C 1.297 175.872 174.600 -0.042 0.000 1.010 276 S CA 1.774 59.950 58.200 -0.039 0.000 0.972 276 S CB -1.086 62.095 63.200 -0.032 0.000 0.774 276 S HN 0.258 nan 8.310 nan 0.000 0.501 277 D N -0.789 119.580 120.400 -0.052 0.000 2.525 277 D HA 0.192 4.831 4.640 -0.002 0.000 0.231 277 D C 0.691 176.954 176.300 -0.061 0.000 1.216 277 D CA -0.316 53.655 54.000 -0.049 0.000 0.813 277 D CB -0.464 40.311 40.800 -0.042 0.000 1.108 277 D HN 0.380 nan 8.370 nan 0.000 0.524 278 R N -0.692 119.757 120.500 -0.084 0.000 3.922 278 R HA -0.212 4.126 4.340 -0.002 0.000 0.447 278 R C -0.128 176.105 176.300 -0.111 0.000 1.035 278 R CA 1.192 57.223 56.100 -0.116 0.000 1.289 278 R CB -1.990 28.251 30.300 -0.097 0.000 1.906 278 R HN 0.310 nan 8.270 nan 0.000 0.540 279 E N 1.831 121.982 120.200 -0.081 0.000 2.502 279 E HA 0.151 4.500 4.350 -0.002 0.000 0.261 279 E C -0.619 175.937 176.600 -0.073 0.000 0.974 279 E CA 0.752 57.113 56.400 -0.064 0.000 0.936 279 E CB 0.451 30.121 29.700 -0.050 0.000 0.926 279 E HN 0.297 nan 8.360 nan 0.000 0.459 280 L N 3.507 124.700 121.223 -0.050 0.000 2.381 280 L HA 0.405 4.744 4.340 -0.002 0.000 0.268 280 L C 0.174 177.035 176.870 -0.015 0.000 0.997 280 L CA -1.013 53.808 54.840 -0.033 0.000 0.818 280 L CB 2.046 44.101 42.059 -0.006 0.000 1.310 280 L HN 0.746 nan 8.230 nan 0.000 0.416 281 S N 0.569 116.261 115.700 -0.013 0.000 2.661 281 S HA 0.265 4.734 4.470 -0.002 0.000 0.265 281 S C -0.068 174.531 174.600 -0.002 0.000 1.225 281 S CA -0.686 57.506 58.200 -0.013 0.000 0.986 281 S CB 1.178 64.365 63.200 -0.022 0.000 1.008 281 S HN 0.665 nan 8.310 nan 0.000 0.565 282 E N 1.847 122.045 120.200 -0.003 0.000 2.392 282 E HA 0.180 4.529 4.350 -0.002 0.000 0.264 282 E C -2.100 174.501 176.600 0.001 0.000 1.024 282 E CA -1.769 54.633 56.400 0.003 0.000 0.903 282 E CB 0.375 30.077 29.700 0.003 0.000 0.963 282 E HN 0.461 nan 8.360 nan 0.000 0.432 283 P HA 0.076 nan 4.420 nan 0.000 0.275 283 P C -0.780 176.523 177.300 0.005 0.000 1.228 283 P CA 0.153 63.256 63.100 0.004 0.000 0.786 283 P CB 0.783 32.495 31.700 0.020 0.000 0.927 284 M N 1.749 121.349 119.600 -0.001 0.000 2.253 284 M HA 0.235 4.714 4.480 -0.002 0.000 0.314 284 M C -0.055 176.276 176.300 0.051 0.000 1.019 284 M CA -0.784 54.528 55.300 0.021 0.000 0.932 284 M CB 1.929 34.542 32.600 0.023 0.000 1.606 284 M HN 0.272 nan 8.290 nan 0.000 0.430 285 E N 1.997 122.229 120.200 0.052 0.000 2.413 285 E HA 0.202 4.551 4.350 -0.002 0.000 0.263 285 E C -1.386 175.282 176.600 0.114 0.000 1.015 285 E CA 0.694 57.135 56.400 0.068 0.000 0.916 285 E CB 0.411 30.126 29.700 0.025 0.000 0.947 285 E HN 0.358 nan 8.360 nan 0.000 0.440 286 F N 1.642 121.582 119.950 -0.016 0.000 2.574 286 F HA 0.219 4.744 4.527 -0.002 0.000 0.313 286 F C -1.034 174.725 175.800 -0.068 0.000 1.130 286 F CA -0.625 57.353 58.000 -0.037 0.000 0.936 286 F CB 1.648 40.646 39.000 -0.003 0.000 1.219 286 F HN 0.297 nan 8.300 nan 0.000 0.445 287 Q N 5.880 125.310 119.800 -0.617 0.000 2.425 287 Q HA 0.295 4.634 4.340 -0.002 0.000 0.254 287 Q C -1.514 174.266 176.000 -0.367 0.000 1.032 287 Q CA -0.665 54.927 55.803 -0.352 0.000 0.798 287 Q CB 0.770 29.350 28.738 -0.264 0.000 1.210 287 Q HN 0.725 nan 8.270 nan 0.000 0.491 288 Y N 2.723 122.938 120.300 -0.142 0.000 2.426 288 Y HA 0.270 4.819 4.550 -0.002 0.000 0.344 288 Y C 0.119 175.929 175.900 -0.151 0.000 1.256 288 Y CA 0.541 58.573 58.100 -0.113 0.000 1.451 288 Y CB 0.616 38.898 38.460 -0.297 0.000 1.342 288 Y HN 0.524 nan 8.280 nan 0.000 0.600 289 L N 2.983 124.275 121.223 0.115 0.000 2.491 289 L HA 0.562 4.901 4.340 -0.002 0.000 0.254 289 L C -2.666 174.234 176.870 0.051 0.000 1.048 289 L CA -2.334 52.525 54.840 0.032 0.000 0.855 289 L CB 2.510 44.564 42.059 -0.008 0.000 1.466 289 L HN 0.346 nan 8.230 nan 0.000 0.409 290 P HA 0.242 nan 4.420 nan 0.000 0.281 290 P C -0.903 176.410 177.300 0.022 0.000 1.264 290 P CA -0.351 62.764 63.100 0.026 0.000 0.824 290 P CB 1.366 33.076 31.700 0.017 0.000 1.092 291 D N -1.100 119.311 120.400 0.018 0.000 2.347 291 D HA -0.078 4.561 4.640 -0.002 0.000 0.213 291 D C 1.609 177.912 176.300 0.004 0.000 0.985 291 D CA 1.096 55.097 54.000 0.002 0.000 0.879 291 D CB -0.504 40.283 40.800 -0.021 0.000 0.919 291 D HN 0.502 nan 8.370 nan 0.000 0.526 292 T N 0.454 115.020 114.554 0.021 0.000 1.824 292 T HA -0.437 3.912 4.350 -0.002 0.000 0.134 292 T C 1.339 176.067 174.700 0.046 0.000 1.870 292 T CA 2.315 64.436 62.100 0.035 0.000 0.887 292 T CB -1.159 67.722 68.868 0.022 0.000 0.796 292 T HN 0.142 nan 8.240 nan 0.000 0.404 293 D N 1.810 122.228 120.400 0.029 0.000 2.234 293 D HA 0.054 4.693 4.640 -0.002 0.000 0.205 293 D C 2.131 178.446 176.300 0.025 0.000 0.962 293 D CA 1.115 55.134 54.000 0.032 0.000 0.855 293 D CB -0.301 40.509 40.800 0.017 0.000 0.951 293 D HN 0.853 nan 8.370 nan 0.000 0.500 294 D N 0.997 121.400 120.400 0.005 0.000 2.240 294 D HA -0.159 4.480 4.640 -0.002 0.000 0.206 294 D C 1.863 178.135 176.300 -0.047 0.000 0.963 294 D CA 0.268 54.261 54.000 -0.012 0.000 0.863 294 D CB -0.233 40.558 40.800 -0.015 0.000 0.973 294 D HN 0.076 nan 8.370 nan 0.000 0.501 295 R N -0.108 120.341 120.500 -0.085 0.000 2.316 295 R HA -0.153 4.186 4.340 -0.002 0.000 0.232 295 R C 0.460 176.440 176.300 -0.533 0.000 1.137 295 R CA 1.133 57.077 56.100 -0.260 0.000 1.012 295 R CB -0.104 30.047 30.300 -0.247 0.000 0.859 295 R HN 0.349 nan 8.270 nan 0.000 0.474 296 H N -0.896 118.178 119.070 0.007 0.000 3.038 296 H HA 0.158 4.715 4.556 0.000 0.000 0.238 296 H C -0.477 174.854 175.328 0.004 0.000 1.246 296 H CA -0.303 55.748 56.048 0.005 0.000 0.966 296 H CB 0.605 30.369 29.762 0.004 0.000 2.394 296 H HN 0.048 nan 8.280 nan 0.000 0.633 297 R N 0.633 121.172 120.500 0.064 0.000 3.405 297 R HA -0.187 4.152 4.340 -0.002 0.000 0.258 297 R C -0.086 176.245 176.300 0.050 0.000 1.030 297 R CA 0.620 56.746 56.100 0.044 0.000 0.691 297 R CB -2.594 27.729 30.300 0.037 0.000 1.093 297 R HN 0.572 nan 8.270 nan 0.000 0.448 298 I N -1.793 118.813 120.570 0.060 0.000 8.585 298 I HA -0.398 3.771 4.170 -0.002 0.000 0.126 298 I C 1.032 177.174 176.117 0.041 0.000 1.772 298 I CA 1.214 62.543 61.300 0.047 0.000 2.160 298 I CB -0.003 38.013 38.000 0.026 0.000 3.704 298 I HN 0.447 nan 8.210 nan 0.000 0.205 299 E N 3.118 123.336 120.200 0.031 0.000 3.407 299 E HA 0.068 4.417 4.350 -0.002 0.000 0.276 299 E C -0.272 176.329 176.600 0.001 0.000 1.206 299 E CA -0.278 56.129 56.400 0.011 0.000 1.953 299 E CB -0.137 29.561 29.700 -0.003 0.000 2.046 299 E HN 0.651 nan 8.360 nan 0.000 0.950 300 E N 2.734 122.932 120.200 -0.003 0.000 2.565 300 E HA -0.105 4.244 4.350 -0.002 0.000 0.268 300 E C 0.221 176.820 176.600 -0.002 0.000 1.000 300 E CA 0.517 56.913 56.400 -0.007 0.000 0.964 300 E CB 0.196 29.894 29.700 -0.004 0.000 0.955 300 E HN 0.236 nan 8.360 nan 0.000 0.459 301 K N 1.501 121.899 120.400 -0.004 0.000 3.939 301 K HA -0.214 4.105 4.320 -0.002 0.000 0.281 301 K C -0.357 176.242 176.600 -0.002 0.000 0.981 301 K CA 0.340 56.625 56.287 -0.003 0.000 0.833 301 K CB -0.442 32.058 32.500 -0.001 0.000 1.501 301 K HN 0.541 nan 8.250 nan 0.000 0.445 302 R N 0.577 121.075 120.500 -0.003 0.000 4.138 302 R HA 0.313 4.652 4.340 -0.002 0.000 0.206 302 R C 0.163 176.461 176.300 -0.003 0.000 1.667 302 R CA 0.437 56.536 56.100 -0.003 0.000 1.481 302 R CB 0.138 30.436 30.300 -0.004 0.000 1.388 302 R HN 0.474 nan 8.270 nan 0.000 0.776 303 K N 0.000 120.399 120.400 -0.002 0.000 2.780 303 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 303 K CA 0.000 nan 56.287 nan 0.000 0.838 303 K CB 0.000 nan 32.500 nan 0.000 1.064 303 K HN 0.000 nan 8.250 nan 0.000 0.543