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 3c5y_1_G DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 175.035 174.900 0.225 0.000 0.946 0 G CA 0.000 45.187 45.100 0.145 0.000 0.502 3 I N 2.473 123.191 120.570 0.248 0.000 2.355 3 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 3 I C -0.022 176.273 176.117 0.296 0.000 0.999 3 I CA -0.758 60.637 61.300 0.158 0.000 1.163 3 I CB 1.744 39.644 38.000 -0.166 0.000 1.316 3 I HN 0.633 nan 8.210 nan 0.000 0.454 4 A N 6.942 129.930 122.820 0.279 0.000 2.301 4 A HA 0.729 5.049 4.320 -0.000 0.000 0.312 4 A C -0.905 176.821 177.584 0.236 0.000 1.182 4 A CA -0.426 51.800 52.037 0.315 0.000 0.826 4 A CB 1.061 20.170 19.000 0.181 0.000 1.134 4 A HN 0.634 nan 8.150 nan 0.000 0.501 5 L N 3.415 124.784 121.223 0.244 0.000 2.322 5 L HA 0.778 5.118 4.340 -0.000 0.000 0.281 5 L C -0.971 175.977 176.870 0.131 0.000 1.014 5 L CA -0.196 54.741 54.840 0.162 0.000 0.815 5 L CB 1.021 43.151 42.059 0.119 0.000 1.247 5 L HN 0.581 nan 8.230 nan 0.000 0.421 6 I N 6.256 126.878 120.570 0.086 0.000 2.512 6 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 6 I C -1.145 174.993 176.117 0.034 0.000 1.069 6 I CA -0.563 60.761 61.300 0.040 0.000 1.056 6 I CB 1.910 39.919 38.000 0.016 0.000 1.229 6 I HN 0.359 nan 8.210 nan 0.000 0.429 7 I N 5.173 125.730 120.570 -0.022 0.000 2.466 7 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 7 I C 0.034 176.137 176.117 -0.023 0.000 1.026 7 I CA -0.656 60.631 61.300 -0.022 0.000 1.078 7 I CB 1.792 39.730 38.000 -0.104 0.000 1.249 7 I HN 0.615 nan 8.210 nan 0.000 0.429 8 E N 4.744 124.960 120.200 0.026 0.000 2.359 8 E HA 0.203 4.553 4.350 -0.000 0.000 0.255 8 E C 0.697 177.305 176.600 0.013 0.000 1.191 8 E CA -0.440 55.974 56.400 0.023 0.000 0.952 8 E CB 0.301 30.043 29.700 0.069 0.000 1.152 8 E HN 0.580 nan 8.360 nan 0.000 0.496 9 N N 0.040 118.748 118.700 0.013 0.000 2.166 9 N HA -0.259 4.481 4.740 -0.000 0.000 0.186 9 N C 1.343 176.863 175.510 0.016 0.000 1.019 9 N CA 1.631 54.685 53.050 0.007 0.000 0.856 9 N CB -0.368 38.120 38.487 0.003 0.000 0.993 9 N HN 0.462 nan 8.380 nan 0.000 0.426 10 S N -1.332 114.387 115.700 0.033 0.000 2.442 10 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 10 S C 1.348 175.961 174.600 0.022 0.000 1.007 10 S CA 0.651 58.870 58.200 0.033 0.000 0.965 10 S CB -0.118 63.109 63.200 0.046 0.000 0.773 10 S HN 0.348 nan 8.310 nan 0.000 0.504 11 Q N -0.283 119.527 119.800 0.018 0.000 2.149 11 Q HA 0.496 4.836 4.340 -0.000 0.000 0.221 11 Q C 1.740 177.708 176.000 -0.053 0.000 0.807 11 Q CA 0.565 56.361 55.803 -0.012 0.000 1.000 11 Q CB 0.263 29.019 28.738 0.031 0.000 1.157 11 Q HN 0.593 nan 8.270 nan 0.000 0.487 12 A N 1.240 124.041 122.820 -0.032 0.000 1.986 12 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 12 A C 2.175 179.741 177.584 -0.031 0.000 1.171 12 A CA 1.825 53.836 52.037 -0.042 0.000 0.640 12 A CB -0.350 18.635 19.000 -0.025 0.000 0.811 12 A HN 0.332 nan 8.150 nan 0.000 0.451 13 A N -0.649 122.162 122.820 -0.016 0.000 2.125 13 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 13 A C 1.918 179.496 177.584 -0.009 0.000 1.156 13 A CA 1.536 53.574 52.037 0.002 0.000 0.671 13 A CB -0.289 18.720 19.000 0.015 0.000 0.794 13 A HN 0.549 nan 8.150 nan 0.000 0.459 14 K N -0.272 120.091 120.400 -0.061 0.000 2.374 14 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 14 K C 1.452 177.980 176.600 -0.119 0.000 1.023 14 K CA 0.126 56.352 56.287 -0.101 0.000 1.103 14 K CB -0.033 32.327 32.500 -0.232 0.000 0.848 14 K HN 0.516 nan 8.250 nan 0.000 0.528 15 N N 2.006 120.652 118.700 -0.090 0.000 2.104 15 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 15 N C 1.614 177.146 175.510 0.037 0.000 1.024 15 N CA 1.482 54.490 53.050 -0.071 0.000 0.853 15 N CB 0.113 38.559 38.487 -0.068 0.000 1.008 15 N HN 0.168 nan 8.380 nan 0.000 0.424 16 A N 0.735 123.598 122.820 0.072 0.000 1.930 16 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 16 A C 2.566 180.224 177.584 0.123 0.000 1.175 16 A CA 1.218 53.334 52.037 0.130 0.000 0.627 16 A CB -0.686 18.378 19.000 0.108 0.000 0.815 16 A HN 0.199 nan 8.150 nan 0.000 0.443 17 V N -0.410 119.559 119.914 0.092 0.000 2.358 17 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 17 V C 2.588 178.767 176.094 0.141 0.000 1.047 17 V CA 1.935 64.304 62.300 0.116 0.000 1.035 17 V CB -0.549 31.361 31.823 0.146 0.000 0.658 17 V HN 0.380 nan 8.190 nan 0.000 0.452 18 V N -0.258 119.714 119.914 0.096 0.000 2.358 18 V HA -0.302 3.817 4.120 -0.000 0.000 0.246 18 V C 2.358 178.579 176.094 0.211 0.000 1.047 18 V CA 2.428 64.808 62.300 0.134 0.000 1.035 18 V CB -0.974 30.795 31.823 -0.090 0.000 0.658 18 V HN 0.697 nan 8.190 nan 0.000 0.452 19 H N -0.072 119.033 119.070 0.059 0.000 2.387 19 H HA -0.207 4.349 4.556 -0.000 0.000 0.299 19 H C 2.457 177.823 175.328 0.064 0.000 1.090 19 H CA 1.849 57.929 56.048 0.055 0.000 1.332 19 H CB 0.329 30.124 29.762 0.055 0.000 1.386 19 H HN 0.573 nan 8.280 nan 0.000 0.516 20 E N 0.175 120.385 120.200 0.016 0.000 2.106 20 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 20 E C 2.329 178.953 176.600 0.039 0.000 0.984 20 E CA 0.709 57.081 56.400 -0.047 0.000 0.806 20 E CB -0.050 29.656 29.700 0.010 0.000 0.750 20 E HN 0.533 nan 8.360 nan 0.000 0.458 21 A N 0.971 123.882 122.820 0.152 0.000 1.933 21 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 21 A C 2.076 179.853 177.584 0.322 0.000 1.175 21 A CA 1.120 53.314 52.037 0.262 0.000 0.628 21 A CB -0.488 18.735 19.000 0.372 0.000 0.814 21 A HN 0.366 nan 8.150 nan 0.000 0.444 22 L N 0.273 121.612 121.223 0.193 0.000 2.044 22 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 22 L C 2.775 179.605 176.870 -0.067 0.000 1.075 22 L CA 2.849 57.633 54.840 -0.094 0.000 0.747 22 L CB -1.009 40.913 42.059 -0.229 0.000 0.903 22 L HN 0.557 nan 8.230 nan 0.000 0.435 23 T N -5.073 109.423 114.554 -0.097 0.000 2.821 23 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 23 T C 1.803 176.477 174.700 -0.044 0.000 1.046 23 T CA 1.657 63.688 62.100 -0.116 0.000 1.139 23 T CB -1.105 67.623 68.868 -0.232 0.000 0.871 23 T HN 0.297 nan 8.240 nan 0.000 0.454 24 T N 1.556 116.106 114.554 -0.007 0.000 2.759 24 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 24 T C 2.009 176.746 174.700 0.062 0.000 1.042 24 T CA 1.387 63.502 62.100 0.026 0.000 1.140 24 T CB -0.429 68.469 68.868 0.050 0.000 0.864 24 T HN 0.295 nan 8.240 nan 0.000 0.455 25 V N 0.629 120.612 119.914 0.115 0.000 2.685 25 V HA 0.170 4.290 4.120 -0.000 0.000 0.244 25 V C 2.660 178.841 176.094 0.144 0.000 1.054 25 V CA 1.163 63.561 62.300 0.162 0.000 1.076 25 V CB -0.661 31.342 31.823 0.300 0.000 0.725 25 V HN 0.457 nan 8.190 nan 0.000 0.467 26 A N -0.276 122.599 122.820 0.092 0.000 1.930 26 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 26 A C 2.098 179.707 177.584 0.042 0.000 1.176 26 A CA 1.204 53.289 52.037 0.080 0.000 0.632 26 A CB -0.285 18.640 19.000 -0.124 0.000 0.819 26 A HN 0.561 nan 8.150 nan 0.000 0.445 27 E N -0.236 119.957 120.200 -0.010 0.000 2.072 27 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 27 E C -0.727 175.844 176.600 -0.049 0.000 0.985 27 E CA 1.150 57.525 56.400 -0.043 0.000 0.801 27 E CB -0.723 28.943 29.700 -0.056 0.000 0.750 27 E HN 0.476 nan 8.360 nan 0.000 0.452 28 P HA -0.077 nan 4.420 nan 0.000 0.233 28 P C 0.964 178.235 177.300 -0.049 0.000 1.167 28 P CA 0.953 64.036 63.100 -0.028 0.000 0.770 28 P CB 0.062 31.761 31.700 -0.002 0.000 0.837 29 L N -2.011 119.172 121.223 -0.068 0.000 2.591 29 L HA 0.272 4.612 4.340 -0.000 0.000 0.228 29 L C 1.383 178.026 176.870 -0.379 0.000 1.133 29 L CA 0.661 55.415 54.840 -0.143 0.000 0.880 29 L CB -0.682 41.368 42.059 -0.016 0.000 1.033 29 L HN 0.099 nan 8.230 nan 0.000 0.450 30 G N -0.825 107.789 108.800 -0.310 0.000 2.131 30 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.223 30 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.223 30 G C 0.118 174.825 174.900 -0.321 0.000 0.990 30 G CA -0.447 44.480 45.100 -0.288 0.000 0.671 30 G HN 0.361 nan 8.290 nan 0.000 0.521 31 H N 0.231 119.269 119.070 -0.053 0.000 2.517 31 H HA 0.603 5.159 4.556 -0.000 0.000 0.346 31 H C 0.315 175.591 175.328 -0.086 0.000 1.222 31 H CA -0.081 55.922 56.048 -0.074 0.000 1.314 31 H CB 0.991 30.655 29.762 -0.163 0.000 1.609 31 H HN 0.309 nan 8.280 nan 0.000 0.571 32 K N 0.878 121.324 120.400 0.077 0.000 2.270 32 K HA 0.509 4.829 4.320 -0.000 0.000 0.255 32 K C -0.940 175.590 176.600 -0.116 0.000 0.936 32 K CA -0.765 55.472 56.287 -0.083 0.000 0.809 32 K CB 2.458 34.898 32.500 -0.101 0.000 1.131 32 K HN 0.129 nan 8.250 nan 0.000 0.427 33 V N 3.471 123.232 119.914 -0.255 0.000 2.459 33 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 33 V C -1.059 174.880 176.094 -0.259 0.000 1.029 33 V CA -0.783 61.452 62.300 -0.107 0.000 0.874 33 V CB 0.632 32.448 31.823 -0.012 0.000 0.985 33 V HN 0.560 nan 8.190 nan 0.000 0.438 34 F N 3.128 123.129 119.950 0.085 0.000 2.347 34 F HA 0.423 4.950 4.527 -0.000 0.000 0.366 34 F C 0.467 176.297 175.800 0.051 0.000 1.107 34 F CA -0.756 57.273 58.000 0.048 0.000 1.058 34 F CB 0.984 40.037 39.000 0.087 0.000 1.236 34 F HN 0.409 nan 8.300 nan 0.000 0.456 35 N N 2.748 121.465 118.700 0.028 0.000 2.402 35 N HA 0.049 4.789 4.740 -0.000 0.000 0.252 35 N C -0.076 175.469 175.510 0.060 0.000 1.118 35 N CA 0.054 53.067 53.050 -0.061 0.000 0.945 35 N CB 0.221 38.415 38.487 -0.488 0.000 1.147 35 N HN 0.470 nan 8.380 nan 0.000 0.495 36 Y N 2.379 122.681 120.300 0.004 0.000 2.466 36 Y HA 0.267 4.817 4.550 -0.000 0.000 0.272 36 Y C 1.683 177.427 175.900 -0.260 0.000 1.169 36 Y CA 0.662 58.771 58.100 0.016 0.000 1.285 36 Y CB -0.121 38.376 38.460 0.062 0.000 1.078 36 Y HN 0.744 nan 8.280 nan 0.000 0.523 40 T N -2.281 112.351 114.554 0.129 0.000 2.816 40 T HA 0.731 5.081 4.350 -0.000 0.000 0.299 40 T C 0.658 175.385 174.700 0.044 0.000 1.230 40 T CA -0.249 61.898 62.100 0.078 0.000 1.007 40 T CB 1.780 70.699 68.868 0.085 0.000 1.289 40 T HN 0.217 nan 8.240 nan 0.000 0.508 41 A N -0.104 122.736 122.820 0.033 0.000 2.168 41 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 41 A C 1.462 179.061 177.584 0.025 0.000 1.152 41 A CA 1.019 53.069 52.037 0.022 0.000 0.716 41 A CB -0.754 18.258 19.000 0.020 0.000 0.794 41 A HN 0.825 nan 8.150 nan 0.000 0.465 42 E N 0.734 120.955 120.200 0.036 0.000 2.476 42 E HA 0.109 4.459 4.350 -0.000 0.000 0.196 42 E C -0.721 175.904 176.600 0.042 0.000 1.029 42 E CA -0.257 56.164 56.400 0.034 0.000 0.896 42 E CB 0.090 29.810 29.700 0.032 0.000 1.012 42 E HN 0.409 nan 8.360 nan 0.000 0.475 43 D N 0.564 120.997 120.400 0.054 0.000 2.472 43 D HA -0.054 4.586 4.640 -0.000 0.000 0.237 43 D C 1.126 177.453 176.300 0.045 0.000 1.141 43 D CA 0.105 54.147 54.000 0.070 0.000 0.875 43 D CB 1.074 41.927 40.800 0.088 0.000 1.192 43 D HN -0.224 nan 8.370 nan 0.000 0.450 44 K N 0.978 121.405 120.400 0.045 0.000 2.062 44 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 44 K C 1.014 177.626 176.600 0.021 0.000 1.051 44 K CA 0.955 57.259 56.287 0.028 0.000 0.941 44 K CB -0.120 32.396 32.500 0.027 0.000 0.719 44 K HN 0.577 nan 8.250 nan 0.000 0.440 45 A N 1.712 124.552 122.820 0.033 0.000 2.671 45 A HA 0.407 4.726 4.320 -0.000 0.000 0.306 45 A C 0.192 177.779 177.584 0.005 0.000 1.473 45 A CA -0.098 51.950 52.037 0.019 0.000 1.155 45 A CB -0.130 18.893 19.000 0.040 0.000 1.123 45 A HN 0.218 nan 8.150 nan 0.000 0.545 46 S N 2.554 118.248 115.700 -0.010 0.000 2.541 46 S HA 0.709 5.179 4.470 -0.000 0.000 0.283 46 S C -0.337 174.242 174.600 -0.035 0.000 1.196 46 S CA -0.483 57.705 58.200 -0.019 0.000 1.062 46 S CB 0.231 63.422 63.200 -0.016 0.000 1.009 46 S HN 0.558 nan 8.310 nan 0.000 0.502 47 L N 3.523 124.723 121.223 -0.038 0.000 2.342 47 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 47 L C 0.537 177.382 176.870 -0.042 0.000 1.008 47 L CA -0.861 53.950 54.840 -0.047 0.000 0.818 47 L CB 2.316 44.348 42.059 -0.045 0.000 1.296 47 L HN 0.775 nan 8.230 nan 0.000 0.427 48 T N -2.861 111.651 114.554 -0.071 0.000 2.948 48 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 48 T C 0.920 175.576 174.700 -0.073 0.000 1.019 48 T CA -0.493 61.548 62.100 -0.098 0.000 1.013 48 T CB 0.946 69.686 68.868 -0.213 0.000 1.117 48 T HN 0.560 nan 8.240 nan 0.000 0.533 49 Y N 0.731 121.017 120.300 -0.024 0.000 2.333 49 Y HA 0.247 4.797 4.550 -0.000 0.000 0.290 49 Y C 0.664 176.544 175.900 -0.033 0.000 1.144 49 Y CA -0.222 57.864 58.100 -0.024 0.000 1.228 49 Y CB -1.366 37.081 38.460 -0.021 0.000 0.985 49 Y HN 0.338 nan 8.280 nan 0.000 0.542 53 G N 1.171 109.964 108.800 -0.011 0.000 2.403 53 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 53 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 53 G C 1.455 176.319 174.900 -0.059 0.000 1.154 53 G CA 1.060 46.143 45.100 -0.028 0.000 0.784 53 G HN 0.193 nan 8.290 nan 0.000 0.538 54 L N 0.247 121.431 121.223 -0.066 0.000 2.046 54 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 54 L C 2.470 179.282 176.870 -0.098 0.000 1.077 54 L CA 1.481 56.273 54.840 -0.080 0.000 0.747 54 L CB -0.579 41.429 42.059 -0.084 0.000 0.896 54 L HN 0.179 nan 8.230 nan 0.000 0.432 55 L N -0.093 121.064 121.223 -0.110 0.000 2.093 55 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 55 L C 2.508 179.290 176.870 -0.146 0.000 1.085 55 L CA 1.932 56.686 54.840 -0.142 0.000 0.755 55 L CB -1.127 40.844 42.059 -0.146 0.000 0.904 55 L HN 0.287 nan 8.230 nan 0.000 0.435 56 A N -0.473 122.278 122.820 -0.115 0.000 1.908 56 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 56 A C 2.344 179.872 177.584 -0.093 0.000 1.181 56 A CA 1.659 53.633 52.037 -0.105 0.000 0.627 56 A CB -1.571 17.380 19.000 -0.083 0.000 0.818 56 A HN 0.524 nan 8.150 nan 0.000 0.445 57 G N -0.047 108.701 108.800 -0.088 0.000 2.421 57 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 57 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 57 G C 1.533 176.402 174.900 -0.052 0.000 1.171 57 G CA 1.114 46.169 45.100 -0.075 0.000 0.775 57 G HN 0.485 nan 8.290 nan 0.000 0.543 58 I N 0.399 120.931 120.570 -0.063 0.000 2.179 58 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 58 I C 2.714 178.851 176.117 0.033 0.000 1.088 58 I CA 0.785 62.064 61.300 -0.035 0.000 1.357 58 I CB -0.201 37.725 38.000 -0.123 0.000 1.051 58 I HN 0.131 nan 8.210 nan 0.000 0.409 59 L N -0.074 121.133 121.223 -0.027 0.000 2.056 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 59 L C 2.491 179.369 176.870 0.014 0.000 1.078 59 L CA 1.235 56.083 54.840 0.014 0.000 0.749 59 L CB -0.521 41.460 42.059 -0.131 0.000 0.901 59 L HN 0.249 nan 8.230 nan 0.000 0.433 60 L N -0.452 120.761 121.223 -0.016 0.000 2.072 60 L HA -0.137 4.202 4.340 -0.000 0.000 0.205 60 L C 2.383 179.260 176.870 0.011 0.000 1.079 60 L CA 0.936 55.772 54.840 -0.007 0.000 0.752 60 L CB -0.558 41.485 42.059 -0.027 0.000 0.906 60 L HN 0.320 nan 8.230 nan 0.000 0.436 61 N N -0.305 118.402 118.700 0.011 0.000 2.244 61 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 61 N C 2.032 177.565 175.510 0.039 0.000 1.016 61 N CA 1.689 54.751 53.050 0.020 0.000 0.866 61 N CB -0.040 38.451 38.487 0.006 0.000 0.980 61 N HN 0.363 nan 8.380 nan 0.000 0.430 62 S N -0.813 114.927 115.700 0.067 0.000 2.496 62 S HA 0.156 4.626 4.470 -0.000 0.000 0.224 62 S C 1.509 176.111 174.600 0.002 0.000 0.996 62 S CA 0.909 59.153 58.200 0.074 0.000 0.927 62 S CB 0.265 63.585 63.200 0.200 0.000 0.774 62 S HN 0.391 nan 8.310 nan 0.000 0.524 63 G N 0.678 109.477 108.800 -0.002 0.000 2.176 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 63 G C 0.984 175.833 174.900 -0.084 0.000 0.979 63 G CA 0.207 45.288 45.100 -0.031 0.000 0.641 63 G HN 1.231 nan 8.290 nan 0.000 0.530 64 A N -0.598 122.156 122.820 -0.111 0.000 2.019 64 A HA 0.599 4.919 4.320 -0.000 0.000 0.219 64 A C 1.541 178.997 177.584 -0.213 0.000 1.164 64 A CA 2.243 54.154 52.037 -0.211 0.000 0.644 64 A CB -0.141 18.739 19.000 -0.199 0.000 0.805 64 A HN 2.253 nan 8.150 nan 0.000 0.449 65 A N -1.370 121.391 122.820 -0.099 0.000 2.498 65 A HA 0.577 4.897 4.320 -0.000 0.000 0.298 65 A C -0.306 177.290 177.584 0.021 0.000 1.075 65 A CA -0.327 51.680 52.037 -0.049 0.000 0.714 65 A CB 0.882 19.877 19.000 -0.009 0.000 1.299 65 A HN 0.074 nan 8.150 nan 0.000 0.407 66 D N -0.311 120.139 120.400 0.082 0.000 2.355 66 D HA 0.205 4.845 4.640 -0.000 0.000 0.206 66 D C -0.859 175.582 176.300 0.235 0.000 1.010 66 D CA 1.353 55.432 54.000 0.132 0.000 0.875 66 D CB 0.519 41.401 40.800 0.137 0.000 0.966 66 D HN 0.352 nan 8.370 nan 0.000 0.512 67 F N 0.578 120.564 119.950 0.060 0.000 2.628 67 F HA 0.302 4.829 4.527 -0.000 0.000 0.309 67 F C -1.528 174.333 175.800 0.101 0.000 1.108 67 F CA -0.857 57.209 58.000 0.111 0.000 0.971 67 F CB 1.709 40.803 39.000 0.156 0.000 1.279 67 F HN -0.434 nan 8.300 nan 0.000 0.441 68 V N 5.343 125.214 119.914 -0.072 0.000 2.495 68 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 68 V C -0.956 175.233 176.094 0.158 0.000 1.031 68 V CA -0.857 61.478 62.300 0.058 0.000 0.871 68 V CB 1.785 33.581 31.823 -0.045 0.000 0.988 68 V HN 0.543 nan 8.190 nan 0.000 0.432 69 V N 4.361 124.436 119.914 0.269 0.000 2.347 69 V HA 0.641 4.761 4.120 -0.000 0.000 0.280 69 V C 0.229 176.461 176.094 0.231 0.000 1.021 69 V CA 0.153 62.640 62.300 0.313 0.000 0.847 69 V CB 1.333 33.368 31.823 0.352 0.000 0.990 69 V HN 1.034 nan 8.190 nan 0.000 0.444 70 T N 2.802 117.485 114.554 0.215 0.000 2.572 70 T HA 0.938 5.288 4.350 -0.000 0.000 0.274 70 T C -0.225 174.628 174.700 0.254 0.000 0.949 70 T CA 0.204 62.430 62.100 0.210 0.000 1.126 70 T CB 1.812 70.743 68.868 0.105 0.000 1.478 70 T HN 1.317 nan 8.240 nan 0.000 0.492 74 T N -1.450 113.033 114.554 -0.119 0.000 2.969 74 T HA 0.510 4.860 4.350 -0.000 0.000 0.250 74 T C 1.401 175.998 174.700 -0.172 0.000 1.021 74 T CA 1.339 63.363 62.100 -0.126 0.000 1.003 74 T CB 1.213 70.015 68.868 -0.109 0.000 1.040 74 T HN 2.044 nan 8.240 nan 0.000 0.492 81 A N 0.661 123.511 122.820 0.049 0.000 1.930 81 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 81 A C 2.301 179.880 177.584 -0.008 0.000 1.175 81 A CA 2.039 54.106 52.037 0.050 0.000 0.627 81 A CB -0.455 18.614 19.000 0.116 0.000 0.815 81 A HN 0.397 nan 8.150 nan 0.000 0.443 82 A N 0.306 123.115 122.820 -0.020 0.000 1.873 82 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 82 A C 1.884 179.413 177.584 -0.091 0.000 1.186 82 A CA 1.598 53.601 52.037 -0.057 0.000 0.616 82 A CB -0.613 18.354 19.000 -0.055 0.000 0.823 82 A HN 0.524 nan 8.150 nan 0.000 0.442 83 N N 0.444 119.096 118.700 -0.080 0.000 2.453 83 N HA 0.024 4.764 4.740 -0.000 0.000 0.183 83 N C 0.962 176.407 175.510 -0.108 0.000 1.041 83 N CA 0.820 53.805 53.050 -0.108 0.000 0.900 83 N CB -0.481 37.971 38.487 -0.058 0.000 0.961 83 N HN 0.541 nan 8.380 nan 0.000 0.443 87 G N -0.240 108.452 108.800 -0.179 0.000 2.189 87 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.267 87 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.267 87 G C -0.129 174.641 174.900 -0.217 0.000 0.975 87 G CA 0.373 45.412 45.100 -0.102 0.000 0.644 87 G HN 0.698 nan 8.290 nan 0.000 0.537 88 V N 0.431 120.057 119.914 -0.480 0.000 2.398 88 V HA 0.731 4.851 4.120 -0.000 0.000 0.286 88 V C -0.465 175.172 176.094 -0.760 0.000 1.026 88 V CA -0.608 61.449 62.300 -0.404 0.000 0.868 88 V CB 1.342 33.020 31.823 -0.242 0.000 0.982 88 V HN 0.215 nan 8.190 nan 0.000 0.443 89 F N 3.492 123.438 119.950 -0.005 0.000 2.676 89 F HA 0.397 4.924 4.527 -0.000 0.000 0.371 89 F C 0.078 175.939 175.800 0.102 0.000 1.141 89 F CA -0.373 57.650 58.000 0.039 0.000 1.133 89 F CB 1.305 40.320 39.000 0.026 0.000 1.376 89 F HN 0.469 nan 8.300 nan 0.000 0.491 90 C N 3.022 122.410 119.300 0.146 0.000 2.255 90 C HA 0.830 5.290 4.460 -0.000 0.000 0.326 90 C C 0.888 175.903 174.990 0.041 0.000 1.258 90 C CA -0.240 58.818 59.018 0.066 0.000 1.676 90 C CB -0.796 26.924 27.740 -0.033 0.000 2.314 90 C HN 0.954 nan 8.230 nan 0.000 0.509 91 G N 4.705 113.404 108.800 -0.167 0.000 2.476 91 G HA2 0.519 4.479 3.960 -0.000 0.000 0.286 91 G HA3 0.519 4.479 3.960 -0.000 0.000 0.286 91 G C -1.039 173.659 174.900 -0.336 0.000 1.177 91 G CA -0.479 44.358 45.100 -0.438 0.000 0.870 91 G HN 0.828 nan 8.290 nan 0.000 0.528 92 L N 2.210 123.298 121.223 -0.226 0.000 2.276 92 L HA 0.609 4.949 4.340 -0.000 0.000 0.286 92 L C -0.581 176.181 176.870 -0.179 0.000 1.024 92 L CA -0.500 54.237 54.840 -0.173 0.000 0.826 92 L CB 1.475 43.466 42.059 -0.113 0.000 1.211 92 L HN 0.201 nan 8.230 nan 0.000 0.422 93 V N 6.740 126.544 119.914 -0.184 0.000 2.495 93 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 93 V C 0.509 176.546 176.094 -0.096 0.000 1.031 93 V CA -0.474 61.738 62.300 -0.147 0.000 0.871 93 V CB 1.646 33.365 31.823 -0.173 0.000 0.988 93 V HN 0.700 nan 8.190 nan 0.000 0.432 94 I N 2.358 122.887 120.570 -0.067 0.000 3.196 94 I HA 0.211 4.381 4.170 -0.000 0.000 0.248 94 I C 0.706 176.800 176.117 -0.039 0.000 1.105 94 I CA 0.758 62.028 61.300 -0.049 0.000 1.482 94 I CB -0.137 37.839 38.000 -0.040 0.000 1.400 94 I HN 0.826 nan 8.210 nan 0.000 0.464 95 D N 0.606 120.986 120.400 -0.034 0.000 2.467 95 D HA 0.302 4.941 4.640 -0.000 0.000 0.245 95 D C -2.389 173.897 176.300 -0.024 0.000 1.038 95 D CA -1.897 52.084 54.000 -0.031 0.000 1.038 95 D CB 0.875 41.659 40.800 -0.026 0.000 1.278 95 D HN -0.196 nan 8.370 nan 0.000 0.564 96 P HA -0.051 nan 4.420 nan 0.000 0.218 96 P C 1.013 178.330 177.300 0.029 0.000 1.149 96 P CA 1.395 64.489 63.100 -0.010 0.000 0.817 96 P CB 0.078 31.762 31.700 -0.027 0.000 0.785 97 T N -0.722 113.840 114.554 0.013 0.000 2.777 97 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 97 T C 1.305 176.054 174.700 0.081 0.000 1.040 97 T CA 1.365 63.489 62.100 0.040 0.000 1.141 97 T CB -0.938 67.919 68.868 -0.019 0.000 0.868 97 T HN 0.122 nan 8.240 nan 0.000 0.444 98 D N 1.592 122.016 120.400 0.040 0.000 2.116 98 D HA -0.082 4.558 4.640 -0.000 0.000 0.193 98 D C 2.368 178.714 176.300 0.077 0.000 0.998 98 D CA 1.423 55.446 54.000 0.039 0.000 0.836 98 D CB -0.469 40.330 40.800 -0.002 0.000 0.951 98 D HN 0.411 nan 8.370 nan 0.000 0.449 99 A N 0.338 123.197 122.820 0.065 0.000 1.902 99 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 99 A C 2.117 179.789 177.584 0.146 0.000 1.181 99 A CA 1.133 53.223 52.037 0.089 0.000 0.623 99 A CB -0.946 18.070 19.000 0.027 0.000 0.818 99 A HN 0.285 nan 8.150 nan 0.000 0.443 100 F N 0.527 120.480 119.950 0.006 0.000 2.146 100 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 100 F C 1.806 177.611 175.800 0.008 0.000 1.096 100 F CA 1.615 59.608 58.000 -0.010 0.000 1.275 100 F CB -0.268 38.697 39.000 -0.058 0.000 1.008 100 F HN 0.127 nan 8.300 nan 0.000 0.480 101 L N -1.029 120.141 121.223 -0.089 0.000 2.093 101 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 101 L C 2.411 179.241 176.870 -0.067 0.000 1.085 101 L CA 1.160 55.899 54.840 -0.168 0.000 0.755 101 L CB -0.910 41.141 42.059 -0.014 0.000 0.904 101 L HN 0.220 nan 8.230 nan 0.000 0.435 102 F N 1.200 121.089 119.950 -0.103 0.000 2.069 102 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 102 F C 2.244 178.000 175.800 -0.073 0.000 1.113 102 F CA 1.732 59.700 58.000 -0.053 0.000 1.214 102 F CB -0.778 38.223 39.000 0.002 0.000 0.978 102 F HN -0.011 nan 8.300 nan 0.000 0.474 103 G N -0.793 107.957 108.800 -0.083 0.000 2.422 103 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 103 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 103 G C 1.450 176.187 174.900 -0.272 0.000 1.146 103 G CA 0.685 45.663 45.100 -0.203 0.000 0.769 103 G HN 0.358 nan 8.290 nan 0.000 0.547 104 Q N -0.286 119.300 119.800 -0.358 0.000 2.250 104 Q HA 0.231 4.571 4.340 -0.000 0.000 0.200 104 Q C 2.587 178.463 176.000 -0.208 0.000 0.941 104 Q CA 0.472 56.080 55.803 -0.325 0.000 0.872 104 Q CB 0.148 28.565 28.738 -0.534 0.000 0.965 104 Q HN 0.567 nan 8.270 nan 0.000 0.480 105 I N 0.013 120.465 120.570 -0.197 0.000 2.556 105 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 105 I C 0.955 176.973 176.117 -0.166 0.000 1.105 105 I CA 0.794 62.020 61.300 -0.123 0.000 1.436 105 I CB 0.097 38.066 38.000 -0.052 0.000 1.139 105 I HN 0.129 nan 8.210 nan 0.000 0.438 106 N N -0.379 118.166 118.700 -0.259 0.000 2.414 106 N HA -0.065 4.675 4.740 -0.000 0.000 0.177 106 N C -0.039 175.203 175.510 -0.447 0.000 1.062 106 N CA 0.111 52.964 53.050 -0.329 0.000 0.890 106 N CB 0.251 38.550 38.487 -0.314 0.000 1.070 106 N HN 0.047 nan 8.380 nan 0.000 0.454 107 D N 0.694 120.778 120.400 -0.526 0.000 2.704 107 D HA -0.134 4.506 4.640 -0.000 0.000 0.232 107 D C 0.295 176.388 176.300 -0.344 0.000 1.183 107 D CA 0.814 54.582 54.000 -0.386 0.000 0.647 107 D CB -1.203 39.472 40.800 -0.210 0.000 1.013 107 D HN 0.377 nan 8.370 nan 0.000 0.415 108 G N 0.563 108.999 108.800 -0.607 0.000 2.653 108 G HA2 0.284 4.244 3.960 -0.000 0.000 0.265 108 G HA3 0.284 4.244 3.960 -0.000 0.000 0.265 108 G C 1.022 175.980 174.900 0.096 0.000 1.237 108 G CA 0.018 45.034 45.100 -0.141 0.000 0.946 108 G HN 0.396 nan 8.290 nan 0.000 0.522 109 N N -1.481 117.263 118.700 0.073 0.000 2.187 109 N HA 0.438 5.178 4.740 -0.000 0.000 0.212 109 N C -0.092 174.969 175.510 -0.749 0.000 1.152 109 N CA 0.252 53.194 53.050 -0.181 0.000 0.872 109 N CB 0.945 39.446 38.487 0.024 0.000 1.025 109 N HN 0.683 nan 8.380 nan 0.000 0.514 110 A N 0.476 122.935 122.820 -0.602 0.000 2.589 110 A HA 0.692 5.012 4.320 -0.000 0.000 0.296 110 A C -1.265 176.180 177.584 -0.231 0.000 1.062 110 A CA -0.986 50.729 52.037 -0.538 0.000 0.686 110 A CB 1.034 19.899 19.000 -0.226 0.000 1.282 110 A HN 0.353 nan 8.150 nan 0.000 0.404 111 I N -1.066 119.441 120.570 -0.106 0.000 2.689 111 I HA 0.894 5.064 4.170 -0.000 0.000 0.299 111 I C -0.350 175.764 176.117 -0.005 0.000 1.059 111 I CA -0.520 60.740 61.300 -0.067 0.000 1.055 111 I CB 2.165 40.184 38.000 0.031 0.000 1.243 111 I HN 0.575 nan 8.210 nan 0.000 0.425 115 Y N -0.670 119.551 120.300 -0.133 0.000 2.467 115 Y HA 0.289 4.838 4.550 -0.000 0.000 0.250 115 Y C 1.941 177.617 175.900 -0.373 0.000 1.155 115 Y CA 0.319 58.136 58.100 -0.472 0.000 1.249 115 Y CB 0.630 38.805 38.460 -0.475 0.000 1.146 115 Y HN 0.249 nan 8.280 nan 0.000 0.524 116 S N -1.004 114.698 115.700 0.004 0.000 3.039 116 S HA 0.084 4.554 4.470 -0.000 0.000 0.251 116 S C 0.577 175.245 174.600 0.113 0.000 1.064 116 S CA -0.406 57.836 58.200 0.069 0.000 0.822 116 S CB 0.266 63.484 63.200 0.030 0.000 0.802 116 S HN 0.122 nan 8.310 nan 0.000 0.519 117 K N 1.509 121.944 120.400 0.058 0.000 2.402 117 K HA 0.326 4.646 4.320 -0.000 0.000 0.285 117 K C 0.808 177.461 176.600 0.088 0.000 1.054 117 K CA 0.933 57.249 56.287 0.048 0.000 1.001 117 K CB -0.059 32.442 32.500 0.002 0.000 0.946 117 K HN 0.411 nan 8.250 nan 0.000 0.473 118 G N 4.006 112.856 108.800 0.083 0.000 2.179 118 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 118 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 118 G C -0.125 174.840 174.900 0.108 0.000 0.977 118 G CA 0.050 45.190 45.100 0.067 0.000 0.641 118 G HN 0.637 nan 8.290 nan 0.000 0.533 119 F N 2.730 122.697 119.950 0.029 0.000 2.541 119 F HA 0.563 5.090 4.527 -0.000 0.000 0.351 119 F C 1.106 176.950 175.800 0.074 0.000 1.209 119 F CA 0.459 58.498 58.000 0.066 0.000 1.277 119 F CB -0.058 39.003 39.000 0.102 0.000 1.632 119 F HN 0.247 nan 8.300 nan 0.000 0.619 120 G N 1.968 110.741 108.800 -0.045 0.000 3.175 120 G HA2 0.122 4.082 3.960 -0.000 0.000 0.153 120 G HA3 0.122 4.082 3.960 -0.000 0.000 0.153 120 G C -1.123 173.811 174.900 0.057 0.000 1.216 120 G CA -0.671 44.439 45.100 0.016 0.000 0.943 120 G HN 0.227 nan 8.290 nan 0.000 0.611 121 W N 0.654 121.901 121.300 -0.088 0.000 2.409 121 W HA 0.324 4.984 4.660 -0.000 0.000 0.338 121 W C 1.282 177.719 176.519 -0.137 0.000 1.273 121 W CA 0.839 58.130 57.345 -0.091 0.000 1.299 121 W CB -0.752 28.675 29.460 -0.055 0.000 1.192 121 W HN 1.271 nan 8.180 nan 0.000 0.565 122 A N 1.891 124.741 122.820 0.050 0.000 2.945 122 A HA -0.225 4.095 4.320 -0.000 0.000 0.263 122 A C 1.764 179.262 177.584 -0.143 0.000 1.293 122 A CA 1.775 53.783 52.037 -0.048 0.000 0.944 122 A CB -1.916 17.078 19.000 -0.010 0.000 1.093 122 A HN 1.305 nan 8.150 nan 0.000 0.786 123 A N 0.233 122.867 122.820 -0.310 0.000 1.972 123 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 123 A C 1.848 179.194 177.584 -0.395 0.000 1.169 123 A CA 1.935 53.638 52.037 -0.557 0.000 0.635 123 A CB -0.401 17.705 19.000 -1.490 0.000 0.810 123 A HN 1.223 nan 8.150 nan 0.000 0.446 124 E N 0.660 120.702 120.200 -0.263 0.000 2.347 124 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 124 E C 1.639 178.234 176.600 -0.008 0.000 1.008 124 E CA 0.981 57.376 56.400 -0.008 0.000 0.852 124 E CB -0.508 29.236 29.700 0.073 0.000 0.783 124 E HN 0.646 nan 8.360 nan 0.000 0.505 125 L N 0.485 121.676 121.223 -0.054 0.000 2.249 125 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 125 L C 2.431 179.266 176.870 -0.059 0.000 1.090 125 L CA 0.932 55.749 54.840 -0.038 0.000 0.802 125 L CB -0.459 41.578 42.059 -0.037 0.000 0.947 125 L HN 0.129 nan 8.230 nan 0.000 0.453 126 N N 0.684 119.335 118.700 -0.082 0.000 2.223 126 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 126 N C 1.853 177.280 175.510 -0.138 0.000 1.016 126 N CA 1.106 54.103 53.050 -0.089 0.000 0.863 126 N CB -0.025 38.411 38.487 -0.084 0.000 0.983 126 N HN 0.209 nan 8.380 nan 0.000 0.429 127 L N 0.150 121.285 121.223 -0.148 0.000 1.994 127 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 127 L C 2.425 178.929 176.870 -0.610 0.000 1.071 127 L CA 1.350 55.971 54.840 -0.365 0.000 0.745 127 L CB -0.596 41.399 42.059 -0.107 0.000 0.892 127 L HN 0.373 nan 8.230 nan 0.000 0.431 128 Q N -0.265 119.416 119.800 -0.199 0.000 2.096 128 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 128 Q C 1.809 177.785 176.000 -0.040 0.000 0.982 128 Q CA 1.566 57.355 55.803 -0.023 0.000 0.850 128 Q CB -0.171 28.606 28.738 0.065 0.000 0.901 128 Q HN 0.498 nan 8.270 nan 0.000 0.422 129 D N 0.037 120.391 120.400 -0.076 0.000 2.144 129 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 129 D C 1.970 178.233 176.300 -0.061 0.000 0.984 129 D CA 0.859 54.831 54.000 -0.048 0.000 0.834 129 D CB -0.101 40.668 40.800 -0.052 0.000 0.955 129 D HN 0.045 nan 8.370 nan 0.000 0.465 130 V N 0.671 120.498 119.914 -0.145 0.000 2.307 130 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 130 V C 2.089 178.131 176.094 -0.087 0.000 1.045 130 V CA 1.263 63.478 62.300 -0.140 0.000 1.024 130 V CB -0.619 31.082 31.823 -0.204 0.000 0.651 130 V HN 0.143 nan 8.190 nan 0.000 0.449 131 Y N 0.768 121.066 120.300 -0.004 0.000 2.224 131 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 131 Y C 2.611 178.491 175.900 -0.033 0.000 1.146 131 Y CA 0.878 58.964 58.100 -0.023 0.000 1.182 131 Y CB -0.829 37.785 38.460 0.258 0.000 0.983 131 Y HN 0.193 nan 8.280 nan 0.000 0.524 132 R N -0.025 120.571 120.500 0.160 0.000 2.148 132 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 132 R C 1.973 178.315 176.300 0.070 0.000 1.103 132 R CA 0.942 57.118 56.100 0.128 0.000 0.983 132 R CB -0.027 30.330 30.300 0.095 0.000 0.874 132 R HN 0.177 nan 8.270 nan 0.000 0.451 133 K N 0.503 120.916 120.400 0.022 0.000 2.167 133 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 133 K C 2.017 178.606 176.600 -0.018 0.000 1.052 133 K CA 0.814 57.132 56.287 0.051 0.000 0.956 133 K CB 0.060 32.611 32.500 0.085 0.000 0.735 133 K HN 0.224 nan 8.250 nan 0.000 0.451 134 L N -0.738 120.350 121.223 -0.226 0.000 2.209 134 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 134 L C 1.170 177.770 176.870 -0.450 0.000 1.094 134 L CA 0.711 55.265 54.840 -0.476 0.000 0.790 134 L CB -0.061 41.370 42.059 -1.046 0.000 0.932 134 L HN -0.022 nan 8.230 nan 0.000 0.447 135 F N -1.601 118.340 119.950 -0.016 0.000 2.661 135 F HA 0.268 4.795 4.527 -0.000 0.000 0.306 135 F C 0.247 176.138 175.800 0.151 0.000 1.094 135 F CA -0.923 57.056 58.000 -0.036 0.000 1.254 135 F CB 0.007 38.946 39.000 -0.102 0.000 1.040 135 F HN -0.127 nan 8.300 nan 0.000 0.562 136 D N 0.044 120.583 120.400 0.232 0.000 2.629 136 D HA 0.527 5.167 4.640 -0.000 0.000 0.250 136 D C 0.114 176.497 176.300 0.139 0.000 1.126 136 D CA 0.389 54.503 54.000 0.190 0.000 0.852 136 D CB 1.611 42.502 40.800 0.152 0.000 1.335 136 D HN 0.316 nan 8.370 nan 0.000 0.518 137 G N 2.583 111.459 108.800 0.127 0.000 2.662 137 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 137 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 137 G C -0.643 174.313 174.900 0.094 0.000 1.271 137 G CA -0.892 44.271 45.100 0.105 0.000 0.816 137 G HN 0.516 nan 8.290 nan 0.000 0.608 138 E N 0.927 121.174 120.200 0.077 0.000 2.384 138 E HA 0.293 4.643 4.350 -0.000 0.000 0.266 138 E C 0.818 177.438 176.600 0.033 0.000 1.012 138 E CA -0.238 56.196 56.400 0.056 0.000 0.901 138 E CB 0.610 30.338 29.700 0.046 0.000 0.967 138 E HN 0.414 nan 8.360 nan 0.000 0.435 139 R N 0.677 121.186 120.500 0.015 0.000 2.553 139 R HA 0.331 4.671 4.340 -0.000 0.000 0.263 139 R C 0.833 177.103 176.300 -0.049 0.000 1.066 139 R CA -0.162 55.920 56.100 -0.030 0.000 1.135 139 R CB 0.462 30.747 30.300 -0.025 0.000 1.148 139 R HN 0.887 nan 8.270 nan 0.000 0.558 140 G N 0.598 109.340 108.800 -0.096 0.000 2.225 140 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 140 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 140 G C 0.498 175.358 174.900 -0.067 0.000 1.024 140 G CA 0.460 45.503 45.100 -0.096 0.000 0.784 140 G HN 0.497 nan 8.290 nan 0.000 0.507 141 L N 0.044 121.234 121.223 -0.055 0.000 2.592 141 L HA 0.407 4.747 4.340 -0.000 0.000 0.227 141 L C 1.619 178.483 176.870 -0.010 0.000 1.127 141 L CA 0.436 55.265 54.840 -0.017 0.000 0.884 141 L CB -0.489 41.581 42.059 0.018 0.000 1.065 141 L HN 1.066 nan 8.230 nan 0.000 0.457 142 G N 0.193 108.973 108.800 -0.034 0.000 2.722 142 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.686 142 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.686 142 G C -1.348 173.601 174.900 0.082 0.000 1.282 142 G CA -0.609 44.489 45.100 -0.004 0.000 0.817 142 G HN 0.115 nan 8.290 nan 0.000 0.605 143 Y N 2.624 122.903 120.300 -0.035 0.000 2.390 143 Y HA 0.558 5.108 4.550 -0.000 0.000 0.324 143 Y C -2.377 173.539 175.900 0.025 0.000 1.151 143 Y CA -1.684 56.435 58.100 0.031 0.000 1.053 143 Y CB 1.997 40.514 38.460 0.096 0.000 1.277 143 Y HN 0.660 nan 8.280 nan 0.000 0.432 144 P HA 0.291 nan 4.420 nan 0.000 0.271 144 P C 0.302 177.429 177.300 -0.289 0.000 1.218 144 P CA -0.123 62.556 63.100 -0.702 0.000 0.780 144 P CB 1.013 32.438 31.700 -0.459 0.000 0.901 145 R N 1.066 121.417 120.500 -0.249 0.000 2.241 145 R HA -0.147 4.193 4.340 -0.000 0.000 0.224 145 R C 1.179 177.434 176.300 -0.075 0.000 1.101 145 R CA 1.237 57.278 56.100 -0.097 0.000 0.995 145 R CB -0.104 30.168 30.300 -0.047 0.000 0.870 145 R HN 0.576 nan 8.270 nan 0.000 0.463 146 E N -0.145 119.998 120.200 -0.095 0.000 2.347 146 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 146 E C 1.126 177.695 176.600 -0.051 0.000 1.008 146 E CA 0.737 57.099 56.400 -0.063 0.000 0.852 146 E CB 0.115 29.778 29.700 -0.062 0.000 0.783 146 E HN 0.220 nan 8.360 nan 0.000 0.505 147 R N 0.237 120.702 120.500 -0.057 0.000 2.359 147 R HA 0.359 4.699 4.340 -0.000 0.000 0.231 147 R C 1.683 177.964 176.300 -0.032 0.000 0.913 147 R CA 0.448 56.526 56.100 -0.038 0.000 1.075 147 R CB 0.325 30.607 30.300 -0.030 0.000 1.087 147 R HN 0.105 nan 8.270 nan 0.000 0.515 148 A N 1.866 124.666 122.820 -0.033 0.000 1.873 148 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 148 A C 1.975 179.542 177.584 -0.028 0.000 1.193 148 A CA 1.349 53.370 52.037 -0.027 0.000 0.629 148 A CB -0.179 18.808 19.000 -0.021 0.000 0.826 148 A HN 0.122 nan 8.150 nan 0.000 0.447 149 E N -0.039 120.146 120.200 -0.025 0.000 2.077 149 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 149 E C 1.100 177.685 176.600 -0.026 0.000 0.989 149 E CA 0.289 56.675 56.400 -0.024 0.000 0.800 149 E CB -0.413 29.275 29.700 -0.020 0.000 0.746 149 E HN 0.672 nan 8.360 nan 0.000 0.452 153 K N 0.705 121.077 120.400 -0.045 0.000 2.062 153 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 153 K C 1.303 177.875 176.600 -0.047 0.000 1.051 153 K CA 1.411 57.674 56.287 -0.040 0.000 0.941 153 K CB -0.092 32.391 32.500 -0.029 0.000 0.719 153 K HN 0.104 nan 8.250 nan 0.000 0.440 154 N N 1.168 119.839 118.700 -0.048 0.000 2.223 154 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 154 N C 1.625 177.088 175.510 -0.078 0.000 1.016 154 N CA 0.993 54.013 53.050 -0.050 0.000 0.863 154 N CB -0.046 38.417 38.487 -0.041 0.000 0.983 154 N HN 0.186 nan 8.380 nan 0.000 0.429 155 R N -0.117 120.320 120.500 -0.104 0.000 2.081 155 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 155 R C 2.227 178.429 176.300 -0.164 0.000 1.131 155 R CA 1.329 57.330 56.100 -0.166 0.000 0.960 155 R CB -0.570 29.618 30.300 -0.186 0.000 0.856 155 R HN 0.221 nan 8.270 nan 0.000 0.436 156 G N 1.404 110.139 108.800 -0.108 0.000 2.408 156 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 156 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 156 G C 1.359 176.225 174.900 -0.058 0.000 1.150 156 G CA 0.290 45.342 45.100 -0.081 0.000 0.776 156 G HN 0.055 nan 8.290 nan 0.000 0.542 157 I N 0.770 121.310 120.570 -0.049 0.000 2.286 157 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 157 I C 2.587 178.692 176.117 -0.020 0.000 1.115 157 I CA 0.654 61.937 61.300 -0.027 0.000 1.392 157 I CB -1.122 36.865 38.000 -0.022 0.000 1.065 157 I HN 0.183 nan 8.210 nan 0.000 0.418 158 L N 1.200 122.397 121.223 -0.043 0.000 2.056 158 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 158 L C 2.635 179.519 176.870 0.023 0.000 1.078 158 L CA 1.662 56.491 54.840 -0.018 0.000 0.749 158 L CB -0.653 41.369 42.059 -0.061 0.000 0.901 158 L HN 0.076 nan 8.230 nan 0.000 0.433 159 R N -0.258 120.209 120.500 -0.054 0.000 2.096 159 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 159 R C 2.116 178.466 176.300 0.085 0.000 1.127 159 R CA 1.747 57.874 56.100 0.045 0.000 0.968 159 R CB -0.357 29.919 30.300 -0.040 0.000 0.861 159 R HN 0.570 nan 8.270 nan 0.000 0.440 160 E N 0.519 120.740 120.200 0.035 0.000 2.152 160 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 160 E C 1.934 178.559 176.600 0.042 0.000 0.983 160 E CA 0.653 57.072 56.400 0.033 0.000 0.818 160 E CB -0.030 29.678 29.700 0.014 0.000 0.758 160 E HN 0.124 nan 8.360 nan 0.000 0.467 161 L N 1.618 122.869 121.223 0.047 0.000 2.056 161 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 161 L C 2.182 179.088 176.870 0.060 0.000 1.078 161 L CA 1.838 56.706 54.840 0.047 0.000 0.749 161 L CB -0.138 41.947 42.059 0.044 0.000 0.901 161 L HN -0.144 nan 8.230 nan 0.000 0.433 162 K N -0.810 119.651 120.400 0.102 0.000 2.148 162 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 162 K C 1.628 178.263 176.600 0.058 0.000 1.050 162 K CA 1.368 57.712 56.287 0.095 0.000 0.942 162 K CB -0.064 32.542 32.500 0.176 0.000 0.724 162 K HN 0.361 nan 8.250 nan 0.000 0.446 163 D N 0.341 120.783 120.400 0.070 0.000 2.178 163 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 163 D C 1.624 177.938 176.300 0.024 0.000 0.980 163 D CA 1.246 55.272 54.000 0.043 0.000 0.842 163 D CB -0.030 40.796 40.800 0.044 0.000 0.948 163 D HN 0.350 nan 8.370 nan 0.000 0.472 164 A N 0.550 123.385 122.820 0.025 0.000 1.930 164 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 164 A C 2.317 179.907 177.584 0.009 0.000 1.176 164 A CA 1.750 53.795 52.037 0.015 0.000 0.632 164 A CB -0.344 18.666 19.000 0.015 0.000 0.819 164 A HN 0.299 nan 8.150 nan 0.000 0.445 165 S N -1.685 114.021 115.700 0.011 0.000 2.406 165 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 165 S C 0.735 175.331 174.600 -0.008 0.000 1.030 165 S CA 0.467 58.668 58.200 0.002 0.000 0.958 165 S CB -0.766 62.438 63.200 0.006 0.000 0.811 165 S HN 0.446 nan 8.310 nan 0.000 0.489 166 C N 2.936 122.229 119.300 -0.011 0.000 2.355 166 C HA 0.610 5.070 4.460 -0.000 0.000 0.332 166 C C 0.750 175.726 174.990 -0.023 0.000 1.255 166 C CA -1.214 57.789 59.018 -0.025 0.000 1.792 166 C CB 0.643 28.356 27.740 -0.045 0.000 2.300 166 C HN 0.488 nan 8.230 nan 0.000 0.515 167 R N 2.156 122.638 120.500 -0.029 0.000 2.738 167 R HA 0.171 4.511 4.340 -0.000 0.000 0.268 167 R C 0.626 176.906 176.300 -0.033 0.000 1.062 167 R CA -0.002 56.080 56.100 -0.029 0.000 1.158 167 R CB 0.493 30.772 30.300 -0.035 0.000 1.046 167 R HN 0.819 nan 8.270 nan 0.000 0.493 171 T N -0.246 114.236 114.554 -0.119 0.000 2.777 171 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 171 T C 1.734 176.364 174.700 -0.117 0.000 1.040 171 T CA 1.988 64.017 62.100 -0.117 0.000 1.141 171 T CB -0.230 68.594 68.868 -0.074 0.000 0.868 171 T HN 0.170 nan 8.240 nan 0.000 0.444 172 V N 1.711 121.569 119.914 -0.094 0.000 2.295 172 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 172 V C 2.500 178.538 176.094 -0.093 0.000 1.049 172 V CA 1.482 63.734 62.300 -0.080 0.000 1.024 172 V CB -0.762 31.022 31.823 -0.065 0.000 0.648 172 V HN 0.444 nan 8.190 nan 0.000 0.447 173 L N -0.469 120.682 121.223 -0.119 0.000 2.127 173 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 173 L C 2.479 179.248 176.870 -0.169 0.000 1.089 173 L CA 1.680 56.455 54.840 -0.108 0.000 0.757 173 L CB -0.563 41.442 42.059 -0.091 0.000 0.899 173 L HN 0.320 nan 8.230 nan 0.000 0.434 174 K N -0.853 119.342 120.400 -0.342 0.000 2.366 174 K HA -0.038 4.282 4.320 -0.000 0.000 0.198 174 K C 1.651 178.197 176.600 -0.091 0.000 1.044 174 K CA 1.442 57.537 56.287 -0.319 0.000 0.973 174 K CB 0.079 32.347 32.500 -0.387 0.000 0.767 174 K HN 0.434 nan 8.250 nan 0.000 0.475 175 T N -2.986 111.522 114.554 -0.077 0.000 3.003 175 T HA 0.159 4.509 4.350 -0.000 0.000 0.261 175 T C 0.579 175.262 174.700 -0.028 0.000 1.003 175 T CA -0.472 61.603 62.100 -0.042 0.000 0.917 175 T CB 0.171 69.010 68.868 -0.047 0.000 1.084 175 T HN -0.080 nan 8.240 nan 0.000 0.522 176 V N 2.148 122.046 119.914 -0.027 0.000 3.264 176 V HA 0.240 4.360 4.120 -0.000 0.000 0.304 176 V C 0.126 176.212 176.094 -0.014 0.000 1.086 176 V CA -0.696 61.589 62.300 -0.025 0.000 1.090 176 V CB 1.098 32.902 31.823 -0.032 0.000 1.112 176 V HN 0.513 nan 8.190 nan 0.000 0.472 177 D N 2.800 123.187 120.400 -0.023 0.000 2.472 177 D HA -0.029 4.611 4.640 -0.000 0.000 0.248 177 D C 0.719 177.008 176.300 -0.018 0.000 1.174 177 D CA 0.099 54.085 54.000 -0.022 0.000 0.883 177 D CB 1.206 41.986 40.800 -0.034 0.000 1.149 177 D HN 0.599 nan 8.370 nan 0.000 0.488 178 Q N 2.919 122.715 119.800 -0.006 0.000 2.311 178 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 178 Q C 0.921 176.905 176.000 -0.027 0.000 0.954 178 Q CA 0.785 56.588 55.803 -0.000 0.000 0.885 178 Q CB 0.250 28.997 28.738 0.016 0.000 0.963 178 Q HN 0.607 nan 8.270 nan 0.000 0.471 179 D N 0.555 120.935 120.400 -0.033 0.000 2.162 179 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 179 D C 1.987 178.253 176.300 -0.057 0.000 0.967 179 D CA 0.345 54.319 54.000 -0.044 0.000 0.840 179 D CB 0.007 40.784 40.800 -0.039 0.000 0.972 179 D HN 0.119 nan 8.370 nan 0.000 0.482 180 L N 0.796 121.985 121.223 -0.057 0.000 2.017 180 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 180 L C 2.104 178.924 176.870 -0.084 0.000 1.073 180 L CA 1.245 56.041 54.840 -0.073 0.000 0.745 180 L CB -0.587 41.429 42.059 -0.071 0.000 0.894 180 L HN -0.017 nan 8.230 nan 0.000 0.432 181 L N -0.356 120.823 121.223 -0.072 0.000 2.046 181 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 181 L C 2.654 179.449 176.870 -0.125 0.000 1.077 181 L CA 1.699 56.488 54.840 -0.086 0.000 0.747 181 L CB -0.646 41.392 42.059 -0.037 0.000 0.896 181 L HN 0.238 nan 8.230 nan 0.000 0.432 182 R N -0.662 119.775 120.500 -0.104 0.000 2.096 182 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 182 R C 2.231 178.447 176.300 -0.140 0.000 1.127 182 R CA 1.247 57.273 56.100 -0.124 0.000 0.968 182 R CB -0.597 29.651 30.300 -0.088 0.000 0.861 182 R HN 0.527 nan 8.270 nan 0.000 0.440 183 A N 1.036 123.787 122.820 -0.114 0.000 1.969 183 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 183 A C 2.292 179.798 177.584 -0.130 0.000 1.169 183 A CA 1.491 53.465 52.037 -0.104 0.000 0.635 183 A CB -0.449 18.502 19.000 -0.081 0.000 0.810 183 A HN 0.386 nan 8.150 nan 0.000 0.445 184 A N 0.224 122.949 122.820 -0.158 0.000 2.015 184 A HA 0.056 4.375 4.320 -0.000 0.000 0.219 184 A C 1.822 179.244 177.584 -0.271 0.000 1.163 184 A CA 1.355 53.286 52.037 -0.177 0.000 0.646 184 A CB -0.612 18.286 19.000 -0.170 0.000 0.806 184 A HN 1.061 nan 8.150 nan 0.000 0.448 185 I N -5.181 115.142 120.570 -0.412 0.000 3.974 185 I HA 0.533 4.703 4.170 -0.000 0.000 0.334 185 I C 1.455 177.254 176.117 -0.530 0.000 1.437 185 I CA 0.484 61.273 61.300 -0.852 0.000 1.113 185 I CB 0.385 37.575 38.000 -1.349 0.000 1.063 185 I HN 0.039 nan 8.210 nan 0.000 0.400 186 A N 1.450 124.130 122.820 -0.233 0.000 2.209 186 A HA 0.327 4.647 4.320 -0.000 0.000 0.212 186 A C 1.583 179.178 177.584 0.018 0.000 1.158 186 A CA 0.556 52.542 52.037 -0.086 0.000 0.742 186 A CB -1.091 17.871 19.000 -0.063 0.000 0.790 186 A HN 0.558 nan 8.150 nan 0.000 0.472 187 G N 0.428 109.269 108.800 0.069 0.000 2.391 187 G HA2 0.209 4.169 3.960 -0.000 0.000 0.234 187 G HA3 0.209 4.169 3.960 -0.000 0.000 0.234 187 G C 0.747 175.780 174.900 0.222 0.000 1.284 187 G CA 0.351 45.559 45.100 0.180 0.000 0.873 187 G HN 0.657 nan 8.290 nan 0.000 0.549 188 E N 1.161 121.488 120.200 0.213 0.000 2.209 188 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 188 E C 1.015 177.701 176.600 0.144 0.000 0.993 188 E CA 0.902 57.392 56.400 0.149 0.000 0.819 188 E CB 0.033 29.790 29.700 0.095 0.000 0.745 188 E HN 0.357 nan 8.360 nan 0.000 0.477 189 K N -0.198 120.311 120.400 0.182 0.000 2.387 189 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 189 K C 1.121 177.794 176.600 0.121 0.000 1.030 189 K CA -0.295 56.057 56.287 0.109 0.000 1.099 189 K CB -0.024 32.498 32.500 0.037 0.000 0.863 189 K HN 0.134 nan 8.250 nan 0.000 0.529 190 F N 2.452 122.462 119.950 0.101 0.000 2.065 190 F HA -0.323 4.204 4.527 -0.000 0.000 0.298 190 F C 2.038 177.943 175.800 0.176 0.000 1.112 190 F CA 2.092 60.175 58.000 0.137 0.000 1.212 190 F CB -0.081 39.005 39.000 0.144 0.000 0.975 190 F HN 0.062 nan 8.300 nan 0.000 0.476 191 A N -0.264 122.731 122.820 0.292 0.000 1.902 191 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 191 A C 2.223 179.931 177.584 0.206 0.000 1.181 191 A CA 1.723 53.988 52.037 0.380 0.000 0.623 191 A CB -1.083 18.219 19.000 0.505 0.000 0.818 191 A HN 0.617 nan 8.150 nan 0.000 0.443 192 E N -0.214 120.052 120.200 0.110 0.000 2.153 192 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 192 E C 1.841 178.443 176.600 0.003 0.000 0.988 192 E CA 1.097 57.532 56.400 0.059 0.000 0.811 192 E CB -0.173 29.550 29.700 0.038 0.000 0.746 192 E HN 0.652 nan 8.360 nan 0.000 0.466 193 L N -0.383 120.783 121.223 -0.095 0.000 2.095 193 L HA -0.035 4.305 4.340 -0.000 0.000 0.204 193 L C 2.292 179.062 176.870 -0.168 0.000 1.080 193 L CA 0.611 55.359 54.840 -0.152 0.000 0.759 193 L CB -0.348 41.370 42.059 -0.568 0.000 0.914 193 L HN 0.187 nan 8.230 nan 0.000 0.439 194 F N -0.178 119.509 119.950 -0.439 0.000 2.104 194 F HA -0.131 4.396 4.527 -0.000 0.000 0.288 194 F C 2.410 177.963 175.800 -0.411 0.000 1.107 194 F CA 1.162 58.830 58.000 -0.552 0.000 1.208 194 F CB -0.541 37.703 39.000 -1.260 0.000 1.033 194 F HN -0.134 nan 8.300 nan 0.000 0.478 195 Y N 0.759 120.881 120.300 -0.297 0.000 2.165 195 Y HA -0.103 4.447 4.550 -0.000 0.000 0.286 195 Y C -0.420 175.313 175.900 -0.279 0.000 1.155 195 Y CA 1.594 59.504 58.100 -0.316 0.000 1.164 195 Y CB -2.582 35.861 38.460 -0.028 0.000 0.978 195 Y HN 0.158 nan 8.280 nan 0.000 0.513 196 P HA -0.097 nan 4.420 nan 0.000 0.225 196 P C 0.590 177.815 177.300 -0.125 0.000 1.148 196 P CA 1.516 64.585 63.100 -0.052 0.000 0.779 196 P CB 0.127 31.824 31.700 -0.006 0.000 0.780 197 N N -2.218 116.326 118.700 -0.259 0.000 2.227 197 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 197 N C 0.131 175.432 175.510 -0.349 0.000 1.142 197 N CA -0.057 52.822 53.050 -0.285 0.000 0.887 197 N CB -0.038 38.231 38.487 -0.364 0.000 1.022 197 N HN 0.140 nan 8.380 nan 0.000 0.500 198 C N 2.163 121.146 119.300 -0.528 0.000 2.632 198 C HA 0.191 4.651 4.460 -0.000 0.000 0.415 198 C C 1.485 176.340 174.990 -0.226 0.000 1.332 198 C CA -0.006 58.697 59.018 -0.525 0.000 1.874 198 C CB -0.189 26.982 27.740 -0.949 0.000 2.596 198 C HN 0.311 nan 8.230 nan 0.000 0.590 199 K N 2.119 122.439 120.400 -0.134 0.000 2.355 199 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 199 K C -0.043 176.545 176.600 -0.021 0.000 1.039 199 K CA 0.058 56.308 56.287 -0.061 0.000 1.075 199 K CB 0.221 32.697 32.500 -0.041 0.000 0.870 199 K HN 0.665 nan 8.250 nan 0.000 0.540 200 D N 1.432 121.829 120.400 -0.005 0.000 2.454 200 D HA 0.050 4.690 4.640 -0.000 0.000 0.225 200 D C -0.103 176.241 176.300 0.073 0.000 1.081 200 D CA -0.114 53.910 54.000 0.040 0.000 0.864 200 D CB 1.169 42.005 40.800 0.060 0.000 1.040 200 D HN -0.076 nan 8.370 nan 0.000 0.517 201 D N 2.624 123.063 120.400 0.064 0.000 2.178 201 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 201 D C 1.795 178.166 176.300 0.118 0.000 0.974 201 D CA 0.811 54.862 54.000 0.085 0.000 0.841 201 D CB 0.179 41.013 40.800 0.058 0.000 0.953 201 D HN 0.545 nan 8.370 nan 0.000 0.478 202 A N 0.598 123.480 122.820 0.104 0.000 1.898 202 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 202 A C 2.344 180.032 177.584 0.173 0.000 1.181 202 A CA 0.749 52.856 52.037 0.117 0.000 0.620 202 A CB -0.593 18.452 19.000 0.075 0.000 0.819 202 A HN 0.173 nan 8.150 nan 0.000 0.442 203 I N -0.338 120.338 120.570 0.177 0.000 2.202 203 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 203 I C 3.011 179.339 176.117 0.351 0.000 1.091 203 I CA 0.972 62.416 61.300 0.240 0.000 1.368 203 I CB -0.379 37.752 38.000 0.218 0.000 1.058 203 I HN 0.363 nan 8.210 nan 0.000 0.410 204 A N 1.166 124.206 122.820 0.367 0.000 1.883 204 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 204 A C 2.043 179.883 177.584 0.427 0.000 1.186 204 A CA 2.189 54.550 52.037 0.540 0.000 0.624 204 A CB -0.741 18.509 19.000 0.417 0.000 0.822 204 A HN 0.424 nan 8.150 nan 0.000 0.444 205 N N -1.814 117.044 118.700 0.264 0.000 2.244 205 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 205 N C 1.514 177.119 175.510 0.158 0.000 1.016 205 N CA 1.463 54.614 53.050 0.167 0.000 0.866 205 N CB -0.548 38.011 38.487 0.120 0.000 0.980 205 N HN 0.685 nan 8.380 nan 0.000 0.430 206 Y N 1.649 122.020 120.300 0.118 0.000 2.200 206 Y HA -0.009 4.541 4.550 -0.000 0.000 0.290 206 Y C 2.098 178.056 175.900 0.096 0.000 1.137 206 Y CA 1.184 59.336 58.100 0.086 0.000 1.163 206 Y CB -0.309 38.191 38.460 0.066 0.000 0.988 206 Y HN -0.058 nan 8.280 nan 0.000 0.518 207 L N -0.274 121.034 121.223 0.142 0.000 2.083 207 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 207 L C 2.459 179.355 176.870 0.043 0.000 1.083 207 L CA 1.495 56.381 54.840 0.076 0.000 0.752 207 L CB -0.519 41.678 42.059 0.228 0.000 0.899 207 L HN 0.126 nan 8.230 nan 0.000 0.433 208 R N -0.069 120.499 120.500 0.114 0.000 2.152 208 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 208 R C 2.521 178.787 176.300 -0.058 0.000 1.117 208 R CA 1.418 57.536 56.100 0.030 0.000 0.981 208 R CB -0.290 29.996 30.300 -0.023 0.000 0.870 208 R HN 0.449 nan 8.270 nan 0.000 0.451 209 S N 0.168 115.788 115.700 -0.134 0.000 2.481 209 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 209 S C 1.002 175.483 174.600 -0.199 0.000 0.996 209 S CA 0.103 58.198 58.200 -0.174 0.000 0.942 209 S CB -0.215 62.851 63.200 -0.223 0.000 0.768 209 S HN 0.079 nan 8.310 nan 0.000 0.520 210 L N 0.000 121.086 121.223 -0.228 0.000 2.949 210 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 210 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 210 L CB 0.000 41.953 42.059 -0.177 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502