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 1ryp_1_S DATA FIRST_RESID 9 DATA SEQUENCE DRGVSTFSPE GRLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFGEGAS GEERLMSRPF GVALLIAGHD ADDGYQLFHA DATA SEQUENCE EPSGTFYRYN AKAIGSGSEG AQAELLNEWH SSLTLKEAEL LVLKILKQVM DATA SEQUENCE EEKLDENNAQ LSCITKQDGF KIYDNEKTAE LIKELKEKEA AE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.292 176.300 -0.014 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 9 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 10 R N 0.244 120.733 120.500 -0.018 0.000 2.566 10 R HA 0.601 4.941 4.340 -0.000 0.000 0.271 10 R C -0.158 176.140 176.300 -0.002 0.000 1.071 10 R CA -0.225 55.865 56.100 -0.016 0.000 0.915 10 R CB 1.658 31.923 30.300 -0.058 0.000 1.228 10 R HN 0.385 nan 8.270 nan 0.000 0.449 11 G N 0.937 109.750 108.800 0.021 0.000 2.630 11 G HA2 0.120 4.080 3.960 -0.000 0.000 0.236 11 G HA3 0.120 4.080 3.960 -0.000 0.000 0.236 11 G C 1.044 175.973 174.900 0.049 0.000 1.248 11 G CA -0.030 45.088 45.100 0.030 0.000 0.844 11 G HN 0.466 nan 8.290 nan 0.000 0.588 12 V N -1.051 118.900 119.914 0.062 0.000 3.041 12 V HA 0.033 4.153 4.120 -0.000 0.000 0.260 12 V C 1.747 177.963 176.094 0.203 0.000 1.105 12 V CA 1.521 63.894 62.300 0.122 0.000 1.125 12 V CB -0.224 31.693 31.823 0.157 0.000 0.730 12 V HN 0.672 nan 8.190 nan 0.000 0.479 13 S N -0.760 114.981 115.700 0.069 0.000 2.588 13 S HA 0.261 4.731 4.470 -0.000 0.000 0.245 13 S C 0.473 174.993 174.600 -0.133 0.000 1.021 13 S CA -0.267 57.896 58.200 -0.061 0.000 1.006 13 S CB -0.376 62.671 63.200 -0.255 0.000 0.830 13 S HN 0.472 nan 8.310 nan 0.000 0.468 14 T N 2.841 117.397 114.554 0.004 0.000 2.907 14 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 14 T C -0.416 174.284 174.700 -0.000 0.000 1.017 14 T CA 0.157 62.302 62.100 0.076 0.000 1.118 14 T CB 0.103 69.111 68.868 0.232 0.000 0.948 14 T HN 0.242 nan 8.240 nan 0.000 0.531 15 F N 2.184 122.145 119.950 0.017 0.000 2.385 15 F HA 0.390 4.917 4.527 -0.000 0.000 0.336 15 F C 1.281 176.935 175.800 -0.244 0.000 1.100 15 F CA -0.661 57.258 58.000 -0.135 0.000 1.116 15 F CB 1.047 39.995 39.000 -0.086 0.000 1.166 15 F HN 0.591 nan 8.300 nan 0.000 0.511 16 S N 2.866 118.343 115.700 -0.372 0.000 2.645 16 S HA 0.366 4.836 4.470 -0.000 0.000 0.266 16 S C -2.029 172.503 174.600 -0.114 0.000 1.258 16 S CA -1.106 56.767 58.200 -0.546 0.000 0.990 16 S CB 1.257 63.902 63.200 -0.925 0.000 0.967 16 S HN 0.397 nan 8.310 nan 0.000 0.556 17 P HA 0.043 nan 4.420 nan 0.000 0.228 17 P C 0.329 177.613 177.300 -0.028 0.000 1.151 17 P CA 0.887 63.991 63.100 0.006 0.000 0.770 17 P CB 0.018 31.747 31.700 0.048 0.000 0.786 18 E N -1.727 118.443 120.200 -0.050 0.000 2.474 18 E HA 0.289 4.639 4.350 -0.000 0.000 0.195 18 E C 1.215 177.782 176.600 -0.055 0.000 1.039 18 E CA 0.353 56.727 56.400 -0.044 0.000 0.881 18 E CB -0.577 29.105 29.700 -0.029 0.000 0.970 18 E HN 0.056 nan 8.360 nan 0.000 0.486 19 G N 1.420 110.180 108.800 -0.066 0.000 2.171 19 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.238 19 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.238 19 G C -0.104 174.859 174.900 0.104 0.000 1.039 19 G CA -0.011 45.055 45.100 -0.056 0.000 0.759 19 G HN 0.161 nan 8.290 nan 0.000 0.501 20 R N -0.957 119.571 120.500 0.046 0.000 2.637 20 R HA 0.640 4.980 4.340 -0.000 0.000 0.291 20 R C 0.241 176.456 176.300 -0.142 0.000 0.963 20 R CA -0.994 55.104 56.100 -0.004 0.000 0.901 20 R CB 1.490 31.744 30.300 -0.077 0.000 1.160 20 R HN 0.162 nan 8.270 nan 0.000 0.457 21 L N 3.787 124.918 121.223 -0.153 0.000 2.369 21 L HA 0.123 4.463 4.340 -0.000 0.000 0.279 21 L C 0.863 177.578 176.870 -0.258 0.000 1.108 21 L CA -0.156 54.520 54.840 -0.273 0.000 0.852 21 L CB 0.193 42.134 42.059 -0.196 0.000 1.169 21 L HN 0.647 nan 8.230 nan 0.000 0.452 22 F N 0.984 120.768 119.950 -0.277 0.000 2.027 22 F HA -0.310 4.217 4.527 -0.000 0.000 0.297 22 F C 2.434 177.769 175.800 -0.776 0.000 1.129 22 F CA 1.577 59.211 58.000 -0.611 0.000 1.195 22 F CB -0.354 38.305 39.000 -0.568 0.000 0.960 22 F HN 0.576 nan 8.300 nan 0.000 0.485 23 Q N 0.190 119.842 119.800 -0.247 0.000 2.112 23 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 23 Q C 2.561 178.428 176.000 -0.221 0.000 0.987 23 Q CA 1.627 57.291 55.803 -0.232 0.000 0.858 23 Q CB -1.139 27.447 28.738 -0.254 0.000 0.905 23 Q HN 0.347 nan 8.270 nan 0.000 0.420 24 V N 1.449 121.248 119.914 -0.192 0.000 2.358 24 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 24 V C 2.267 178.337 176.094 -0.040 0.000 1.047 24 V CA 1.667 63.896 62.300 -0.118 0.000 1.035 24 V CB -0.403 31.395 31.823 -0.040 0.000 0.658 24 V HN 0.278 nan 8.190 nan 0.000 0.452 25 E N -0.420 119.751 120.200 -0.049 0.000 2.072 25 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 25 E C 2.203 178.925 176.600 0.204 0.000 0.985 25 E CA 1.320 57.753 56.400 0.054 0.000 0.801 25 E CB -0.387 29.341 29.700 0.046 0.000 0.750 25 E HN 0.665 nan 8.360 nan 0.000 0.452 26 Y N 0.927 121.257 120.300 0.049 0.000 2.352 26 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 26 Y C 2.676 178.578 175.900 0.003 0.000 1.136 26 Y CA 0.445 58.564 58.100 0.032 0.000 1.227 26 Y CB -1.103 37.375 38.460 0.029 0.000 0.991 26 Y HN -0.019 nan 8.280 nan 0.000 0.545 27 S N -0.028 115.747 115.700 0.126 0.000 2.356 27 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 27 S C 2.031 176.673 174.600 0.070 0.000 1.032 27 S CA 0.838 59.069 58.200 0.051 0.000 1.005 27 S CB -0.396 62.789 63.200 -0.026 0.000 0.867 27 S HN 0.252 nan 8.310 nan 0.000 0.449 28 L N 1.957 123.228 121.223 0.080 0.000 2.261 28 L HA 0.022 4.362 4.340 -0.000 0.000 0.216 28 L C 2.457 179.374 176.870 0.078 0.000 1.114 28 L CA 1.490 56.381 54.840 0.085 0.000 0.777 28 L CB -0.716 41.396 42.059 0.089 0.000 0.910 28 L HN 0.302 nan 8.230 nan 0.000 0.440 29 E N -0.952 119.299 120.200 0.085 0.000 2.112 29 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 29 E C 2.289 178.914 176.600 0.041 0.000 0.979 29 E CA 1.063 57.499 56.400 0.061 0.000 0.814 29 E CB -0.158 29.577 29.700 0.059 0.000 0.762 29 E HN 0.437 nan 8.360 nan 0.000 0.460 30 A N 1.216 124.063 122.820 0.045 0.000 1.969 30 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 30 A C 2.253 179.857 177.584 0.033 0.000 1.169 30 A CA 0.778 52.834 52.037 0.032 0.000 0.635 30 A CB -0.581 18.439 19.000 0.034 0.000 0.810 30 A HN 0.158 nan 8.150 nan 0.000 0.445 31 I N -0.583 120.014 120.570 0.045 0.000 2.394 31 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 31 I C 2.036 178.171 176.117 0.030 0.000 1.136 31 I CA 1.265 62.592 61.300 0.045 0.000 1.425 31 I CB -0.197 37.844 38.000 0.069 0.000 1.079 31 I HN 0.263 nan 8.210 nan 0.000 0.425 32 K N 0.693 121.109 120.400 0.027 0.000 2.504 32 K HA 0.007 4.327 4.320 -0.000 0.000 0.195 32 K C 1.422 178.026 176.600 0.007 0.000 1.036 32 K CA 0.759 57.054 56.287 0.014 0.000 0.984 32 K CB 0.074 32.584 32.500 0.017 0.000 0.788 32 K HN 0.386 nan 8.250 nan 0.000 0.488 33 L N -0.342 120.886 121.223 0.009 0.000 2.640 33 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 33 L C 1.058 177.930 176.870 0.003 0.000 1.123 33 L CA -0.565 54.277 54.840 0.004 0.000 0.900 33 L CB 0.301 42.363 42.059 0.004 0.000 1.146 33 L HN 0.015 nan 8.230 nan 0.000 0.484 34 G N -0.284 108.519 108.800 0.005 0.000 2.488 34 G HA2 0.406 4.366 3.960 -0.000 0.000 0.318 34 G HA3 0.406 4.366 3.960 -0.000 0.000 0.318 34 G C -0.159 174.739 174.900 -0.003 0.000 1.188 34 G CA -0.305 44.797 45.100 0.003 0.000 0.944 34 G HN 0.076 nan 8.290 nan 0.000 0.495 35 S N -0.398 115.300 115.700 -0.004 0.000 2.563 35 S HA 0.227 4.697 4.470 -0.000 0.000 0.284 35 S C 0.699 175.290 174.600 -0.015 0.000 1.331 35 S CA -0.216 57.979 58.200 -0.008 0.000 1.047 35 S CB 0.713 63.910 63.200 -0.005 0.000 0.859 35 S HN 0.646 nan 8.310 nan 0.000 0.514 36 T N 2.247 116.789 114.554 -0.020 0.000 2.918 36 T HA 0.521 4.871 4.350 -0.000 0.000 0.302 36 T C 0.137 174.817 174.700 -0.033 0.000 1.045 36 T CA -0.309 61.771 62.100 -0.032 0.000 1.114 36 T CB 0.684 69.532 68.868 -0.033 0.000 0.965 36 T HN 0.809 nan 8.240 nan 0.000 0.540 37 A N 2.745 125.536 122.820 -0.048 0.000 2.422 37 A HA 0.790 5.110 4.320 -0.000 0.000 0.302 37 A C -0.911 176.634 177.584 -0.066 0.000 1.041 37 A CA -0.751 51.260 52.037 -0.044 0.000 0.708 37 A CB 1.016 19.995 19.000 -0.034 0.000 1.257 37 A HN 0.808 nan 8.150 nan 0.000 0.414 38 I N 1.476 122.013 120.570 -0.056 0.000 2.582 38 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 38 I C 0.363 176.451 176.117 -0.048 0.000 1.066 38 I CA -0.605 60.656 61.300 -0.065 0.000 1.053 38 I CB 2.705 40.673 38.000 -0.052 0.000 1.241 38 I HN 0.784 nan 8.210 nan 0.000 0.421 39 G N 6.356 115.126 108.800 -0.051 0.000 2.591 39 G HA2 0.830 4.790 3.960 -0.000 0.000 0.306 39 G HA3 0.830 4.790 3.960 -0.000 0.000 0.306 39 G C -1.248 173.646 174.900 -0.009 0.000 1.334 39 G CA -0.402 44.687 45.100 -0.018 0.000 0.981 39 G HN 0.445 nan 8.290 nan 0.000 0.491 40 I N 1.096 121.679 120.570 0.022 0.000 2.533 40 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 40 I C 0.085 176.256 176.117 0.090 0.000 1.056 40 I CA -1.007 60.336 61.300 0.072 0.000 1.057 40 I CB 2.375 40.434 38.000 0.097 0.000 1.240 40 I HN 0.597 nan 8.210 nan 0.000 0.423 41 A N 4.339 127.245 122.820 0.143 0.000 2.288 41 A HA 0.811 5.131 4.320 -0.000 0.000 0.320 41 A C 0.045 177.770 177.584 0.235 0.000 1.217 41 A CA -0.307 51.819 52.037 0.149 0.000 0.840 41 A CB 0.924 20.003 19.000 0.130 0.000 1.179 41 A HN 0.784 nan 8.150 nan 0.000 0.504 42 T N -0.463 114.131 114.554 0.068 0.000 2.644 42 T HA 0.500 4.850 4.350 -0.000 0.000 0.253 42 T C 0.399 175.100 174.700 0.001 0.000 0.910 42 T CA -0.415 61.696 62.100 0.018 0.000 1.066 42 T CB 0.863 69.672 68.868 -0.098 0.000 1.484 42 T HN 0.389 nan 8.240 nan 0.000 0.560 43 K N 0.174 120.560 120.400 -0.023 0.000 2.440 43 K HA 0.293 4.613 4.320 -0.000 0.000 0.206 43 K C 0.460 177.068 176.600 0.014 0.000 1.025 43 K CA 0.053 56.394 56.287 0.089 0.000 1.135 43 K CB 0.414 32.976 32.500 0.104 0.000 0.856 43 K HN 0.582 nan 8.250 nan 0.000 0.502 44 E N 0.080 120.131 120.200 -0.248 0.000 2.715 44 E HA 0.171 4.521 4.350 -0.000 0.000 0.224 44 E C 0.151 176.410 176.600 -0.569 0.000 0.962 44 E CA -0.446 55.809 56.400 -0.242 0.000 1.145 44 E CB 1.619 31.250 29.700 -0.114 0.000 1.083 44 E HN 0.281 nan 8.360 nan 0.000 0.506 45 G N 0.242 108.307 108.800 -1.226 0.000 2.369 45 G HA2 0.090 4.050 3.960 -0.000 0.000 0.307 45 G HA3 0.090 4.050 3.960 -0.000 0.000 0.307 45 G C -1.608 172.997 174.900 -0.491 0.000 1.327 45 G CA -0.900 43.584 45.100 -1.026 0.000 0.963 45 G HN -0.023 nan 8.290 nan 0.000 0.590 46 V N -0.214 119.613 119.914 -0.145 0.000 2.588 46 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 46 V C 0.117 176.214 176.094 0.005 0.000 1.042 46 V CA -0.762 61.538 62.300 0.000 0.000 0.877 46 V CB 1.647 33.548 31.823 0.129 0.000 0.996 46 V HN 0.857 nan 8.190 nan 0.000 0.425 47 V N 5.619 125.524 119.914 -0.015 0.000 2.547 47 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 47 V C -0.674 175.394 176.094 -0.043 0.000 1.040 47 V CA -0.634 61.626 62.300 -0.066 0.000 0.913 47 V CB 1.744 33.518 31.823 -0.082 0.000 0.992 47 V HN 0.562 nan 8.190 nan 0.000 0.449 48 L N 3.403 124.582 121.223 -0.074 0.000 2.385 48 L HA 0.895 5.235 4.340 -0.000 0.000 0.273 48 L C 0.268 177.088 176.870 -0.084 0.000 0.990 48 L CA 0.137 54.959 54.840 -0.030 0.000 0.821 48 L CB 1.834 43.928 42.059 0.057 0.000 1.279 48 L HN 0.805 nan 8.230 nan 0.000 0.412 49 G N 2.003 110.766 108.800 -0.062 0.000 2.571 49 G HA2 0.715 4.675 3.960 -0.000 0.000 0.304 49 G HA3 0.715 4.675 3.960 -0.000 0.000 0.304 49 G C -1.530 173.346 174.900 -0.039 0.000 1.314 49 G CA -0.550 44.508 45.100 -0.069 0.000 0.975 49 G HN 0.632 nan 8.290 nan 0.000 0.485 50 V N -1.193 118.703 119.914 -0.030 0.000 3.007 50 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 50 V C -0.485 175.600 176.094 -0.015 0.000 1.120 50 V CA -1.206 61.083 62.300 -0.018 0.000 0.980 50 V CB 1.977 33.796 31.823 -0.007 0.000 1.033 50 V HN 0.872 nan 8.190 nan 0.000 0.429 51 E N 1.796 121.988 120.200 -0.013 0.000 2.167 51 E HA 0.343 4.693 4.350 -0.000 0.000 0.284 51 E C 0.186 176.783 176.600 -0.005 0.000 1.016 51 E CA -0.620 55.775 56.400 -0.009 0.000 0.817 51 E CB 1.808 31.501 29.700 -0.011 0.000 1.080 51 E HN 0.722 nan 8.360 nan 0.000 0.397 52 K N 2.772 123.171 120.400 -0.002 0.000 2.001 52 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 52 K C 0.295 176.896 176.600 0.001 0.000 1.048 52 K CA 0.971 57.259 56.287 0.002 0.000 0.932 52 K CB -0.108 32.394 32.500 0.004 0.000 0.715 52 K HN 0.657 nan 8.250 nan 0.000 0.437 53 R N -0.226 120.274 120.500 0.000 0.000 3.084 53 R HA -0.193 4.147 4.340 -0.000 0.000 0.258 53 R C -1.301 175.000 176.300 0.001 0.000 0.914 53 R CA 0.179 56.279 56.100 0.000 0.000 0.646 53 R CB -1.665 28.634 30.300 -0.001 0.000 1.330 53 R HN 0.300 nan 8.270 nan 0.000 0.465 54 A N 1.641 124.462 122.820 0.002 0.000 2.407 54 A HA 0.255 4.575 4.320 -0.000 0.000 0.248 54 A C 1.551 179.137 177.584 0.002 0.000 1.082 54 A CA 0.268 52.306 52.037 0.003 0.000 0.785 54 A CB 0.568 19.570 19.000 0.003 0.000 1.020 54 A HN 0.674 nan 8.150 nan 0.000 0.489 55 T N -1.140 113.415 114.554 0.002 0.000 3.160 55 T HA 0.289 4.639 4.350 -0.000 0.000 0.257 55 T C 0.570 175.270 174.700 0.001 0.000 1.147 55 T CA 0.723 62.824 62.100 0.002 0.000 1.064 55 T CB -0.448 68.421 68.868 0.002 0.000 0.949 55 T HN 1.544 nan 8.240 nan 0.000 0.526 56 S N 0.707 116.408 115.700 0.002 0.000 2.597 56 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 56 S C -2.624 171.977 174.600 0.002 0.000 1.132 56 S CA -0.865 57.336 58.200 0.002 0.000 0.835 56 S CB 1.484 64.685 63.200 0.002 0.000 1.092 56 S HN -0.050 nan 8.310 nan 0.000 0.457 57 P HA 0.103 nan 4.420 nan 0.000 0.230 57 P C 1.219 178.520 177.300 0.003 0.000 1.158 57 P CA 0.505 63.606 63.100 0.002 0.000 0.769 57 P CB -0.023 31.678 31.700 0.002 0.000 0.807 58 L N -1.005 120.220 121.223 0.003 0.000 2.554 58 L HA 0.083 4.423 4.340 -0.000 0.000 0.226 58 L C 1.351 178.223 176.870 0.004 0.000 1.137 58 L CA -0.182 54.660 54.840 0.003 0.000 0.863 58 L CB -0.206 41.854 42.059 0.003 0.000 0.985 58 L HN 0.047 nan 8.230 nan 0.000 0.451 59 L N 2.025 123.250 121.223 0.004 0.000 2.410 59 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 59 L C 0.210 177.083 176.870 0.005 0.000 1.144 59 L CA 0.509 55.352 54.840 0.005 0.000 0.863 59 L CB 0.579 42.641 42.059 0.005 0.000 1.140 59 L HN 0.206 nan 8.230 nan 0.000 0.463 60 E N 3.322 123.525 120.200 0.006 0.000 2.104 60 E HA 0.013 4.363 4.350 -0.000 0.000 0.278 60 E C 1.286 177.891 176.600 0.008 0.000 1.127 60 E CA 0.126 56.530 56.400 0.007 0.000 0.897 60 E CB 0.589 30.293 29.700 0.007 0.000 1.043 60 E HN 0.743 nan 8.360 nan 0.000 0.410 61 S N 3.207 118.912 115.700 0.008 0.000 2.392 61 S HA -0.287 4.183 4.470 -0.000 0.000 0.232 61 S C 1.384 175.990 174.600 0.011 0.000 1.041 61 S CA 1.864 60.069 58.200 0.009 0.000 1.026 61 S CB -0.382 62.823 63.200 0.008 0.000 0.845 61 S HN 0.668 nan 8.310 nan 0.000 0.465 62 D N 2.335 122.742 120.400 0.012 0.000 2.384 62 D HA -0.071 4.569 4.640 -0.000 0.000 0.222 62 D C 1.676 177.986 176.300 0.016 0.000 0.976 62 D CA 0.930 54.939 54.000 0.015 0.000 0.915 62 D CB -0.616 40.193 40.800 0.015 0.000 0.896 62 D HN 0.643 nan 8.370 nan 0.000 0.523 63 S N -0.418 115.290 115.700 0.014 0.000 2.593 63 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 63 S C 0.715 175.324 174.600 0.014 0.000 0.966 63 S CA -0.650 57.559 58.200 0.014 0.000 0.914 63 S CB -0.568 62.639 63.200 0.012 0.000 0.776 63 S HN 0.246 nan 8.310 nan 0.000 0.523 64 I N 2.611 123.190 120.570 0.014 0.000 2.291 64 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 64 I C -0.080 176.048 176.117 0.018 0.000 1.064 64 I CA -0.051 61.257 61.300 0.014 0.000 1.269 64 I CB 0.726 38.733 38.000 0.011 0.000 1.418 64 I HN 0.240 nan 8.210 nan 0.000 0.485 65 E N 7.095 127.306 120.200 0.018 0.000 2.028 65 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 65 E C 0.054 176.666 176.600 0.020 0.000 0.962 65 E CA -0.145 56.270 56.400 0.024 0.000 0.784 65 E CB 0.931 30.645 29.700 0.022 0.000 1.114 65 E HN 0.498 nan 8.360 nan 0.000 0.414 66 K N 1.847 122.262 120.400 0.025 0.000 2.402 66 K HA 0.304 4.624 4.320 -0.000 0.000 0.203 66 K C 0.171 176.790 176.600 0.032 0.000 1.077 66 K CA 0.137 56.435 56.287 0.019 0.000 1.051 66 K CB 0.977 33.484 32.500 0.012 0.000 0.907 66 K HN 0.342 nan 8.250 nan 0.000 0.554 67 I N 2.419 123.027 120.570 0.063 0.000 2.410 67 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 67 I C -0.601 175.608 176.117 0.153 0.000 1.009 67 I CA -1.175 60.200 61.300 0.124 0.000 1.111 67 I CB 1.780 39.885 38.000 0.174 0.000 1.262 67 I HN -0.261 nan 8.210 nan 0.000 0.443 68 V N 1.910 121.853 119.914 0.048 0.000 2.914 68 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 68 V C -0.428 175.468 176.094 -0.330 0.000 1.084 68 V CA -0.821 61.465 62.300 -0.024 0.000 0.963 68 V CB 1.984 33.773 31.823 -0.057 0.000 1.025 68 V HN 0.808 nan 8.190 nan 0.000 0.432 69 E N 1.386 121.432 120.200 -0.256 0.000 2.259 69 E HA 0.464 4.814 4.350 -0.000 0.000 0.281 69 E C -0.040 176.377 176.600 -0.305 0.000 1.027 69 E CA -0.412 55.697 56.400 -0.485 0.000 0.838 69 E CB 1.602 31.286 29.700 -0.026 0.000 1.066 69 E HN 0.767 nan 8.360 nan 0.000 0.401 70 I N 2.507 122.863 120.570 -0.357 0.000 3.172 70 I HA 0.163 4.333 4.170 -0.000 0.000 0.278 70 I C 0.361 176.381 176.117 -0.161 0.000 1.174 70 I CA 0.199 61.360 61.300 -0.232 0.000 1.445 70 I CB 0.490 38.337 38.000 -0.256 0.000 1.175 70 I HN 0.561 nan 8.210 nan 0.000 0.447 71 D N -1.621 118.682 120.400 -0.162 0.000 2.671 71 D HA 0.177 4.817 4.640 -0.000 0.000 0.273 71 D C 0.435 176.757 176.300 0.038 0.000 1.264 71 D CA -0.607 53.372 54.000 -0.035 0.000 0.788 71 D CB 1.195 41.996 40.800 0.001 0.000 1.324 71 D HN -0.233 nan 8.370 nan 0.000 0.424 72 R N -0.385 120.212 120.500 0.163 0.000 2.170 72 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 72 R C 1.168 177.628 176.300 0.266 0.000 1.145 72 R CA 1.733 57.958 56.100 0.208 0.000 0.984 72 R CB -0.195 30.216 30.300 0.185 0.000 0.869 72 R HN 0.496 nan 8.270 nan 0.000 0.455 73 H N -2.113 117.012 119.070 0.093 0.000 2.592 73 H HA 0.325 4.881 4.556 -0.000 0.000 0.279 73 H C -0.166 175.224 175.328 0.104 0.000 1.089 73 H CA -0.283 55.838 56.048 0.122 0.000 1.150 73 H CB 0.053 29.881 29.762 0.109 0.000 1.575 73 H HN 0.068 nan 8.280 nan 0.000 0.547 74 I N 0.639 121.055 120.570 -0.257 0.000 2.644 74 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 74 I C -0.242 175.640 176.117 -0.392 0.000 1.180 74 I CA -0.910 60.212 61.300 -0.296 0.000 1.040 74 I CB 2.577 40.313 38.000 -0.440 0.000 1.255 74 I HN 0.253 nan 8.210 nan 0.000 0.422 75 G N 3.263 111.802 108.800 -0.435 0.000 2.730 75 G HA2 0.768 4.728 3.960 -0.000 0.000 0.289 75 G HA3 0.768 4.728 3.960 -0.000 0.000 0.289 75 G C -1.567 173.084 174.900 -0.416 0.000 1.341 75 G CA -0.712 43.774 45.100 -1.022 0.000 0.932 75 G HN 0.883 nan 8.290 nan 0.000 0.481 76 C N -0.867 118.228 119.300 -0.342 0.000 3.171 76 C HA 0.912 5.372 4.460 -0.000 0.000 0.336 76 C C -0.176 174.795 174.990 -0.031 0.000 1.198 76 C CA -0.110 58.842 59.018 -0.110 0.000 1.319 76 C CB 0.848 28.517 27.740 -0.118 0.000 1.682 76 C HN 1.669 nan 8.230 nan 0.000 0.497 77 A N 5.076 127.903 122.820 0.012 0.000 2.340 77 A HA 0.950 5.270 4.320 -0.000 0.000 0.331 77 A C -0.354 177.236 177.584 0.009 0.000 1.140 77 A CA -0.499 51.551 52.037 0.021 0.000 0.801 77 A CB 1.213 20.229 19.000 0.027 0.000 1.234 77 A HN 1.718 nan 8.150 nan 0.000 0.469 78 M N 0.130 119.732 119.600 0.004 0.000 2.716 78 M HA 0.865 5.345 4.480 -0.000 0.000 0.307 78 M C -0.550 175.753 176.300 0.005 0.000 1.223 78 M CA -0.576 54.724 55.300 0.001 0.000 0.871 78 M CB 2.177 34.768 32.600 -0.015 0.000 1.739 78 M HN 0.662 nan 8.290 nan 0.000 0.475 79 S N 0.025 115.732 115.700 0.011 0.000 2.584 79 S HA 0.803 5.273 4.470 -0.000 0.000 0.280 79 S C -0.537 174.076 174.600 0.022 0.000 1.162 79 S CA 0.514 58.720 58.200 0.011 0.000 0.951 79 S CB 1.255 64.457 63.200 0.003 0.000 1.108 79 S HN 1.711 nan 8.310 nan 0.000 0.464 80 G N 3.168 111.979 108.800 0.018 0.000 2.217 80 G HA2 0.001 3.961 3.960 -0.000 0.000 0.173 80 G HA3 0.001 3.961 3.960 -0.000 0.000 0.173 80 G C -1.399 173.515 174.900 0.022 0.000 1.324 80 G CA -0.550 44.565 45.100 0.025 0.000 1.225 80 G HN 0.984 nan 8.290 nan 0.000 0.494 81 L N 2.836 124.077 121.223 0.030 0.000 2.395 81 L HA 0.227 4.567 4.340 -0.000 0.000 0.268 81 L C 2.389 179.273 176.870 0.024 0.000 1.223 81 L CA 0.433 55.290 54.840 0.029 0.000 1.093 81 L CB 0.166 42.249 42.059 0.040 0.000 1.349 81 L HN 0.894 nan 8.230 nan 0.000 0.427 82 T N -1.723 112.839 114.554 0.013 0.000 2.802 82 T HA -0.294 4.056 4.350 -0.000 0.000 0.269 82 T C 1.830 176.531 174.700 0.002 0.000 1.062 82 T CA 1.270 63.372 62.100 0.003 0.000 1.133 82 T CB -0.008 68.862 68.868 0.002 0.000 0.852 82 T HN 0.591 nan 8.240 nan 0.000 0.485 83 A N 1.927 124.756 122.820 0.014 0.000 1.969 83 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 83 A C 2.097 179.698 177.584 0.027 0.000 1.169 83 A CA 1.543 53.591 52.037 0.018 0.000 0.635 83 A CB -0.680 18.335 19.000 0.024 0.000 0.810 83 A HN 0.462 nan 8.150 nan 0.000 0.445 84 D N -0.000 120.427 120.400 0.046 0.000 2.264 84 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 84 D C 1.929 178.208 176.300 -0.036 0.000 0.966 84 D CA 1.181 55.238 54.000 0.096 0.000 0.864 84 D CB -0.178 40.735 40.800 0.189 0.000 0.933 84 D HN 0.444 nan 8.370 nan 0.000 0.499 85 A N 0.420 123.190 122.820 -0.083 0.000 2.167 85 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 85 A C 1.953 179.463 177.584 -0.124 0.000 1.151 85 A CA 0.409 52.348 52.037 -0.164 0.000 0.735 85 A CB -0.058 18.874 19.000 -0.115 0.000 0.802 85 A HN -0.028 nan 8.150 nan 0.000 0.467 86 R N 0.854 121.317 120.500 -0.061 0.000 2.075 86 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 86 R C 2.408 178.687 176.300 -0.035 0.000 1.126 86 R CA 1.777 57.855 56.100 -0.036 0.000 0.963 86 R CB -1.346 28.949 30.300 -0.007 0.000 0.858 86 R HN 0.697 nan 8.270 nan 0.000 0.435 87 S N 0.411 116.098 115.700 -0.023 0.000 2.406 87 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 87 S C 2.156 176.731 174.600 -0.041 0.000 1.020 87 S CA 0.861 59.067 58.200 0.010 0.000 0.965 87 S CB -0.229 63.027 63.200 0.094 0.000 0.798 87 S HN 0.159 nan 8.310 nan 0.000 0.488 88 M N 0.953 120.440 119.600 -0.189 0.000 2.099 88 M HA -0.003 4.477 4.480 -0.000 0.000 0.262 88 M C 2.005 178.240 176.300 -0.107 0.000 1.067 88 M CA 1.309 56.458 55.300 -0.252 0.000 1.124 88 M CB -0.582 31.731 32.600 -0.478 0.000 1.353 88 M HN 0.250 nan 8.290 nan 0.000 0.410 89 I N 0.424 120.930 120.570 -0.106 0.000 2.208 89 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 89 I C 2.391 178.480 176.117 -0.047 0.000 1.097 89 I CA 1.628 62.879 61.300 -0.081 0.000 1.363 89 I CB -1.438 36.515 38.000 -0.078 0.000 1.051 89 I HN 0.319 nan 8.210 nan 0.000 0.413 90 E N 0.820 121.006 120.200 -0.022 0.000 2.058 90 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 90 E C 2.321 178.927 176.600 0.009 0.000 0.997 90 E CA 1.966 58.363 56.400 -0.005 0.000 0.801 90 E CB -0.461 29.247 29.700 0.013 0.000 0.746 90 E HN 0.606 nan 8.360 nan 0.000 0.450 91 H N -0.707 118.327 119.070 -0.060 0.000 2.387 91 H HA 0.029 4.585 4.556 0.000 0.000 0.299 91 H C 1.762 177.043 175.328 -0.079 0.000 1.090 91 H CA 2.010 58.024 56.048 -0.056 0.000 1.332 91 H CB -0.251 29.483 29.762 -0.046 0.000 1.386 91 H HN 0.237 nan 8.280 nan 0.000 0.516 92 A N 0.841 123.664 122.820 0.006 0.000 1.877 92 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 92 A C 2.426 179.928 177.584 -0.137 0.000 1.186 92 A CA 1.628 53.618 52.037 -0.078 0.000 0.620 92 A CB -0.458 18.491 19.000 -0.084 0.000 0.822 92 A HN 0.489 nan 8.150 nan 0.000 0.443 93 R N -1.066 119.367 120.500 -0.111 0.000 2.066 93 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 93 R C 2.327 178.560 176.300 -0.110 0.000 1.131 93 R CA 1.806 57.846 56.100 -0.100 0.000 0.955 93 R CB -0.788 29.468 30.300 -0.073 0.000 0.851 93 R HN 0.501 nan 8.270 nan 0.000 0.432 94 T N 0.891 115.365 114.554 -0.132 0.000 2.720 94 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 94 T C 1.917 176.497 174.700 -0.200 0.000 1.037 94 T CA 1.488 63.498 62.100 -0.150 0.000 1.144 94 T CB -0.260 68.519 68.868 -0.150 0.000 0.864 94 T HN 0.396 nan 8.240 nan 0.000 0.444 95 A N 1.205 123.854 122.820 -0.284 0.000 1.933 95 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 95 A C 2.593 180.097 177.584 -0.134 0.000 1.175 95 A CA 1.780 53.660 52.037 -0.262 0.000 0.628 95 A CB -0.937 17.856 19.000 -0.345 0.000 0.814 95 A HN 0.513 nan 8.150 nan 0.000 0.444 96 A N -0.750 122.004 122.820 -0.110 0.000 1.897 96 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 96 A C 2.216 179.810 177.584 0.017 0.000 1.181 96 A CA 1.577 53.593 52.037 -0.035 0.000 0.620 96 A CB -0.748 18.225 19.000 -0.045 0.000 0.821 96 A HN 0.329 nan 8.150 nan 0.000 0.443 97 V N -0.416 119.481 119.914 -0.028 0.000 2.307 97 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 97 V C 2.728 178.787 176.094 -0.058 0.000 1.045 97 V CA 2.425 64.712 62.300 -0.022 0.000 1.024 97 V CB -1.218 30.583 31.823 -0.037 0.000 0.651 97 V HN 0.568 nan 8.190 nan 0.000 0.449 98 T N -1.091 113.379 114.554 -0.140 0.000 2.737 98 T HA -0.302 4.048 4.350 -0.000 0.000 0.269 98 T C 1.836 176.328 174.700 -0.347 0.000 1.040 98 T CA 2.295 64.202 62.100 -0.322 0.000 1.142 98 T CB -0.390 68.226 68.868 -0.420 0.000 0.861 98 T HN 0.713 nan 8.240 nan 0.000 0.456 99 H N 1.172 120.127 119.070 -0.191 0.000 2.389 99 H HA 0.055 4.611 4.556 0.000 0.000 0.299 99 H C 2.393 177.777 175.328 0.092 0.000 1.081 99 H CA 1.558 57.611 56.048 0.009 0.000 1.345 99 H CB -0.158 29.634 29.762 0.050 0.000 1.393 99 H HN 0.288 nan 8.280 nan 0.000 0.520 100 N N 0.007 118.793 118.700 0.144 0.000 2.188 100 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 100 N C 1.967 177.502 175.510 0.041 0.000 1.018 100 N CA 1.080 54.196 53.050 0.109 0.000 0.858 100 N CB -0.052 38.485 38.487 0.083 0.000 0.989 100 N HN 0.363 nan 8.380 nan 0.000 0.426 101 L N 0.789 122.012 121.223 -0.000 0.000 2.027 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 101 L C 1.855 178.774 176.870 0.082 0.000 1.074 101 L CA 1.567 56.425 54.840 0.031 0.000 0.745 101 L CB -1.107 40.970 42.059 0.029 0.000 0.898 101 L HN 0.167 nan 8.230 nan 0.000 0.433 102 Y N -1.538 118.617 120.300 -0.241 0.000 2.373 102 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 102 Y C 1.603 177.077 175.900 -0.710 0.000 1.129 102 Y CA 0.743 58.536 58.100 -0.511 0.000 1.226 102 Y CB -0.659 37.377 38.460 -0.706 0.000 1.000 102 Y HN 0.293 nan 8.280 nan 0.000 0.549 103 Y N -1.280 118.978 120.300 -0.069 0.000 2.527 103 Y HA 0.224 4.774 4.550 0.000 0.000 0.247 103 Y C 0.342 176.211 175.900 -0.051 0.000 1.138 103 Y CA -0.770 57.262 58.100 -0.114 0.000 1.228 103 Y CB 0.247 38.539 38.460 -0.280 0.000 1.252 103 Y HN -0.071 nan 8.280 nan 0.000 0.531 104 D N 2.356 122.804 120.400 0.080 0.000 2.697 104 D HA -0.217 4.423 4.640 -0.000 0.000 0.235 104 D C -0.216 176.131 176.300 0.079 0.000 1.167 104 D CA 1.707 55.745 54.000 0.065 0.000 0.656 104 D CB -0.613 40.212 40.800 0.042 0.000 1.025 104 D HN 0.744 nan 8.370 nan 0.000 0.419 105 E N -1.493 118.772 120.200 0.109 0.000 2.432 105 E HA 0.443 4.793 4.350 -0.000 0.000 0.279 105 E C -1.485 175.190 176.600 0.125 0.000 1.099 105 E CA -1.146 55.311 56.400 0.096 0.000 0.859 105 E CB 0.535 30.303 29.700 0.114 0.000 1.402 105 E HN -0.113 nan 8.360 nan 0.000 0.451 106 D N 1.035 121.437 120.400 0.003 0.000 2.304 106 D HA 0.289 4.929 4.640 -0.000 0.000 0.250 106 D C -0.269 176.012 176.300 -0.031 0.000 1.107 106 D CA -0.297 53.629 54.000 -0.123 0.000 0.885 106 D CB 1.188 41.648 40.800 -0.566 0.000 1.192 106 D HN 0.431 nan 8.370 nan 0.000 0.436 107 I N 1.862 122.421 120.570 -0.019 0.000 2.634 107 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 107 I C 0.464 176.521 176.117 -0.100 0.000 1.124 107 I CA -0.274 60.803 61.300 -0.371 0.000 1.417 107 I CB 0.338 38.097 38.000 -0.402 0.000 1.396 107 I HN 0.186 nan 8.210 nan 0.000 0.571 108 N N 4.217 122.791 118.700 -0.209 0.000 2.508 108 N HA 0.038 4.778 4.740 -0.000 0.000 0.264 108 N C 1.062 176.502 175.510 -0.116 0.000 1.216 108 N CA -0.531 52.456 53.050 -0.105 0.000 0.943 108 N CB 1.489 39.906 38.487 -0.117 0.000 1.113 108 N HN 0.455 nan 8.380 nan 0.000 0.447 109 V N 1.559 121.436 119.914 -0.062 0.000 2.407 109 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 109 V C 2.195 178.104 176.094 -0.309 0.000 1.055 109 V CA 1.601 63.835 62.300 -0.111 0.000 1.049 109 V CB -0.596 31.270 31.823 0.073 0.000 0.662 109 V HN 0.784 nan 8.190 nan 0.000 0.455 110 E N 0.413 120.461 120.200 -0.253 0.000 2.077 110 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 110 E C 2.380 178.735 176.600 -0.408 0.000 0.989 110 E CA 1.656 57.798 56.400 -0.430 0.000 0.800 110 E CB -0.052 29.612 29.700 -0.061 0.000 0.746 110 E HN 0.618 nan 8.360 nan 0.000 0.452 111 S N 1.394 116.937 115.700 -0.263 0.000 2.368 111 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 111 S C 1.856 176.289 174.600 -0.278 0.000 1.030 111 S CA 0.711 58.770 58.200 -0.235 0.000 0.999 111 S CB -0.287 62.785 63.200 -0.213 0.000 0.844 111 S HN 0.332 nan 8.310 nan 0.000 0.459 112 L N 1.834 122.879 121.223 -0.298 0.000 2.017 112 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 112 L C 2.109 178.778 176.870 -0.336 0.000 1.073 112 L CA 1.945 56.621 54.840 -0.273 0.000 0.745 112 L CB -1.790 40.115 42.059 -0.257 0.000 0.894 112 L HN 0.305 nan 8.230 nan 0.000 0.432 113 T N -0.291 113.952 114.554 -0.519 0.000 2.708 113 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 113 T C 1.716 175.917 174.700 -0.831 0.000 1.037 113 T CA 1.760 63.431 62.100 -0.716 0.000 1.146 113 T CB -0.160 68.049 68.868 -1.098 0.000 0.865 113 T HN 0.302 nan 8.240 nan 0.000 0.435 114 Q N 1.232 120.515 119.800 -0.861 0.000 2.096 114 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 114 Q C 2.444 178.283 176.000 -0.269 0.000 0.982 114 Q CA 2.012 57.461 55.803 -0.589 0.000 0.850 114 Q CB -0.853 27.723 28.738 -0.271 0.000 0.901 114 Q HN 0.423 nan 8.270 nan 0.000 0.422 115 S N -1.461 114.126 115.700 -0.188 0.000 2.368 115 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 115 S C 1.826 176.434 174.600 0.014 0.000 1.030 115 S CA 1.302 59.496 58.200 -0.010 0.000 0.999 115 S CB -0.386 62.834 63.200 0.033 0.000 0.844 115 S HN 0.316 nan 8.310 nan 0.000 0.459 116 V N 0.927 120.792 119.914 -0.082 0.000 2.295 116 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 116 V C 2.579 178.587 176.094 -0.143 0.000 1.049 116 V CA 1.893 64.121 62.300 -0.120 0.000 1.024 116 V CB -0.946 30.784 31.823 -0.154 0.000 0.648 116 V HN 0.658 nan 8.190 nan 0.000 0.447 117 C N -0.077 119.125 119.300 -0.162 0.000 2.432 117 C HA -0.098 4.362 4.460 -0.000 0.000 0.282 117 C C 2.383 177.373 174.990 0.001 0.000 1.388 117 C CA 0.398 59.383 59.018 -0.055 0.000 1.777 117 C CB -1.153 26.570 27.740 -0.028 0.000 1.882 117 C HN 0.581 nan 8.230 nan 0.000 0.520 118 D N 0.938 121.318 120.400 -0.032 0.000 2.218 118 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 118 D C 2.024 178.319 176.300 -0.008 0.000 0.976 118 D CA 0.913 54.910 54.000 -0.006 0.000 0.853 118 D CB -0.269 40.529 40.800 -0.003 0.000 0.939 118 D HN 0.469 nan 8.370 nan 0.000 0.481 119 L N 0.413 121.614 121.223 -0.037 0.000 2.056 119 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 119 L C 2.489 179.436 176.870 0.128 0.000 1.078 119 L CA 0.821 55.675 54.840 0.022 0.000 0.749 119 L CB -0.483 41.603 42.059 0.044 0.000 0.901 119 L HN -0.026 nan 8.230 nan 0.000 0.433 120 A N 0.788 123.721 122.820 0.190 0.000 1.883 120 A HA -0.303 4.017 4.320 -0.000 0.000 0.226 120 A C 1.993 179.690 177.584 0.189 0.000 1.512 120 A CA 2.300 54.464 52.037 0.211 0.000 0.738 120 A CB -1.227 17.880 19.000 0.179 0.000 0.848 120 A HN 0.426 nan 8.150 nan 0.000 0.477 121 L N -0.591 120.732 121.223 0.168 0.000 2.650 121 L HA 0.006 4.346 4.340 -0.000 0.000 0.235 121 L C 0.961 177.812 176.870 -0.032 0.000 1.149 121 L CA -0.034 54.910 54.840 0.173 0.000 0.887 121 L CB -0.355 41.728 42.059 0.039 0.000 1.021 121 L HN 0.307 nan 8.230 nan 0.000 0.441 122 R N 1.474 121.987 120.500 0.021 0.000 4.860 122 R HA 0.135 4.475 4.340 -0.000 0.000 0.191 122 R C -0.679 175.605 176.300 -0.025 0.000 1.936 122 R CA -0.017 56.050 56.100 -0.055 0.000 1.609 122 R CB -0.675 29.608 30.300 -0.029 0.000 1.392 122 R HN 0.115 nan 8.270 nan 0.000 0.844 123 F N -2.145 117.727 119.950 -0.130 0.000 2.588 123 F HA 0.862 5.389 4.527 -0.000 0.000 0.314 123 F C 0.159 175.897 175.800 -0.103 0.000 1.069 123 F CA -0.964 56.953 58.000 -0.139 0.000 0.931 123 F CB 1.756 40.650 39.000 -0.178 0.000 1.260 123 F HN 0.174 nan 8.300 nan 0.000 0.465 124 G N 1.387 110.197 108.800 0.018 0.000 2.369 124 G HA2 0.272 4.232 3.960 -0.000 0.000 0.293 124 G HA3 0.272 4.232 3.960 -0.000 0.000 0.293 124 G C -2.138 172.748 174.900 -0.022 0.000 1.301 124 G CA -1.082 43.983 45.100 -0.058 0.000 0.913 124 G HN 0.832 nan 8.290 nan 0.000 0.540 125 E N 0.431 120.612 120.200 -0.031 0.000 2.376 125 E HA 0.470 4.820 4.350 -0.000 0.000 0.236 125 E C 0.735 177.316 176.600 -0.031 0.000 0.962 125 E CA -0.093 56.296 56.400 -0.019 0.000 0.768 125 E CB 0.940 30.637 29.700 -0.005 0.000 1.236 125 E HN 1.996 nan 8.360 nan 0.000 0.431 126 G N 2.568 111.346 108.800 -0.036 0.000 2.273 126 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 126 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 126 G C 0.399 175.271 174.900 -0.047 0.000 1.047 126 G CA 0.131 45.209 45.100 -0.035 0.000 0.869 126 G HN 0.613 nan 8.290 nan 0.000 0.502 127 A N 0.595 123.371 122.820 -0.074 0.000 2.535 127 A HA 0.561 4.881 4.320 -0.000 0.000 0.290 127 A C 1.232 178.773 177.584 -0.072 0.000 1.270 127 A CA 0.804 52.787 52.037 -0.091 0.000 0.937 127 A CB -0.042 18.862 19.000 -0.160 0.000 1.096 127 A HN 1.364 nan 8.150 nan 0.000 0.534 128 S N 1.941 117.612 115.700 -0.048 0.000 3.184 128 S HA 0.283 4.753 4.470 -0.000 0.000 0.376 128 S C 1.409 175.987 174.600 -0.036 0.000 1.163 128 S CA 0.782 58.961 58.200 -0.035 0.000 1.314 128 S CB -0.046 63.141 63.200 -0.022 0.000 0.962 128 S HN 1.347 nan 8.310 nan 0.000 0.543 129 G N 2.458 111.236 108.800 -0.036 0.000 4.137 129 G HA2 0.150 4.110 3.960 -0.000 0.000 0.194 129 G HA3 0.150 4.110 3.960 -0.000 0.000 0.194 129 G C -0.119 174.763 174.900 -0.029 0.000 0.891 129 G CA 0.037 45.118 45.100 -0.033 0.000 0.946 129 G HN 0.567 nan 8.290 nan 0.000 0.332 130 E N -0.692 119.486 120.200 -0.036 0.000 2.357 130 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 130 E C -1.681 174.898 176.600 -0.034 0.000 1.164 130 E CA -0.627 55.755 56.400 -0.029 0.000 0.893 130 E CB 1.170 30.855 29.700 -0.027 0.000 1.619 130 E HN 0.032 nan 8.360 nan 0.000 0.464 131 E N 1.751 121.936 120.200 -0.026 0.000 1.993 131 E HA 0.172 4.522 4.350 -0.000 0.000 0.271 131 E C -0.924 175.658 176.600 -0.031 0.000 1.008 131 E CA -0.442 55.943 56.400 -0.026 0.000 0.814 131 E CB 0.359 30.050 29.700 -0.014 0.000 1.098 131 E HN 0.232 nan 8.360 nan 0.000 0.407 132 R N 4.488 124.959 120.500 -0.049 0.000 2.287 132 R HA 0.319 4.659 4.340 -0.000 0.000 0.316 132 R C -0.896 175.377 176.300 -0.045 0.000 1.050 132 R CA -0.900 55.165 56.100 -0.058 0.000 0.983 132 R CB 0.415 30.651 30.300 -0.107 0.000 1.140 132 R HN 0.263 nan 8.270 nan 0.000 0.528 133 L N 4.481 125.689 121.223 -0.025 0.000 2.277 133 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 133 L C -0.981 175.881 176.870 -0.014 0.000 1.028 133 L CA -0.494 54.337 54.840 -0.014 0.000 0.835 133 L CB 1.069 43.124 42.059 -0.007 0.000 1.215 133 L HN 0.847 nan 8.230 nan 0.000 0.425 134 M N 2.951 122.545 119.600 -0.010 0.000 2.342 134 M HA 0.126 4.606 4.480 -0.000 0.000 0.276 134 M C 0.217 176.523 176.300 0.010 0.000 1.054 134 M CA -0.016 55.265 55.300 -0.031 0.000 0.930 134 M CB 2.020 34.568 32.600 -0.086 0.000 1.929 134 M HN 0.585 nan 8.290 nan 0.000 0.492 135 S N 3.338 119.034 115.700 -0.006 0.000 2.522 135 S HA 0.151 4.621 4.470 -0.000 0.000 0.227 135 S C 0.373 174.983 174.600 0.016 0.000 0.986 135 S CA 0.404 58.614 58.200 0.017 0.000 0.929 135 S CB -0.154 63.046 63.200 0.001 0.000 0.769 135 S HN 0.784 nan 8.310 nan 0.000 0.529 136 R N -1.242 119.217 120.500 -0.070 0.000 2.712 136 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 136 R C -3.716 172.310 176.300 -0.457 0.000 1.032 136 R CA -2.001 53.959 56.100 -0.233 0.000 0.874 136 R CB -0.245 29.955 30.300 -0.166 0.000 1.256 136 R HN -0.079 nan 8.270 nan 0.000 0.468 137 P HA 0.094 nan 4.420 nan 0.000 0.271 137 P C -0.842 176.214 177.300 -0.406 0.000 1.244 137 P CA -0.214 62.459 63.100 -0.712 0.000 0.793 137 P CB 0.252 31.531 31.700 -0.701 0.000 0.984 138 F N -0.355 119.517 119.950 -0.130 0.000 2.418 138 F HA 0.358 4.885 4.527 -0.000 0.000 0.341 138 F C 1.755 177.518 175.800 -0.062 0.000 1.120 138 F CA 0.472 58.429 58.000 -0.071 0.000 1.232 138 F CB -0.099 38.875 39.000 -0.044 0.000 1.175 138 F HN 0.275 nan 8.300 nan 0.000 0.569 139 G N 1.643 110.548 108.800 0.175 0.000 3.959 139 G HA2 0.432 4.392 3.960 -0.000 0.000 0.298 139 G HA3 0.432 4.392 3.960 -0.000 0.000 0.298 139 G C -1.108 173.845 174.900 0.088 0.000 1.211 139 G CA -0.078 45.077 45.100 0.092 0.000 1.001 139 G HN 0.526 nan 8.290 nan 0.000 0.561 140 V N -0.633 119.342 119.914 0.101 0.000 3.087 140 V HA 0.863 4.983 4.120 -0.000 0.000 0.306 140 V C -1.190 174.937 176.094 0.054 0.000 1.187 140 V CA -0.471 61.862 62.300 0.054 0.000 0.999 140 V CB 2.106 33.936 31.823 0.011 0.000 1.049 140 V HN 0.522 nan 8.190 nan 0.000 0.431 141 A N 5.520 128.381 122.820 0.067 0.000 2.354 141 A HA 0.995 5.315 4.320 -0.000 0.000 0.321 141 A C -1.409 176.230 177.584 0.092 0.000 1.125 141 A CA -0.743 51.360 52.037 0.111 0.000 0.799 141 A CB 1.591 20.735 19.000 0.240 0.000 1.293 141 A HN 0.935 nan 8.150 nan 0.000 0.452 142 L N 0.548 121.842 121.223 0.120 0.000 2.371 142 L HA 0.535 4.875 4.340 -0.000 0.000 0.262 142 L C -1.085 175.887 176.870 0.169 0.000 1.006 142 L CA -0.488 54.404 54.840 0.087 0.000 0.818 142 L CB 2.040 44.100 42.059 0.003 0.000 1.354 142 L HN 0.552 nan 8.230 nan 0.000 0.415 143 L N 3.592 124.881 121.223 0.110 0.000 2.294 143 L HA 0.541 4.881 4.340 -0.000 0.000 0.283 143 L C -0.731 176.199 176.870 0.100 0.000 1.015 143 L CA -0.306 54.609 54.840 0.125 0.000 0.831 143 L CB 1.574 43.669 42.059 0.059 0.000 1.217 143 L HN 0.451 nan 8.230 nan 0.000 0.420 144 I N 3.347 124.008 120.570 0.152 0.000 2.339 144 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 144 I C 0.086 176.313 176.117 0.184 0.000 0.994 144 I CA -0.269 61.095 61.300 0.107 0.000 1.191 144 I CB 1.821 39.858 38.000 0.062 0.000 1.343 144 I HN 0.593 nan 8.210 nan 0.000 0.458 145 A N 4.573 127.465 122.820 0.120 0.000 2.386 145 A HA 0.999 5.319 4.320 -0.000 0.000 0.311 145 A C -0.274 177.401 177.584 0.151 0.000 1.068 145 A CA -0.415 51.726 52.037 0.172 0.000 0.743 145 A CB 1.847 20.947 19.000 0.166 0.000 1.258 145 A HN 0.863 nan 8.150 nan 0.000 0.429 146 G N 0.141 109.069 108.800 0.214 0.000 2.489 146 G HA2 0.535 4.495 3.960 -0.000 0.000 0.305 146 G HA3 0.535 4.495 3.960 -0.000 0.000 0.305 146 G C -1.822 173.252 174.900 0.290 0.000 1.311 146 G CA -0.426 44.794 45.100 0.200 0.000 0.813 146 G HN 1.157 nan 8.290 nan 0.000 0.480 147 H N 0.273 119.426 119.070 0.139 0.000 2.806 147 H HA 0.623 5.179 4.556 -0.000 0.000 0.367 147 H C -1.664 173.713 175.328 0.082 0.000 1.136 147 H CA -0.185 55.871 56.048 0.013 0.000 1.178 147 H CB 2.556 32.205 29.762 -0.189 0.000 1.718 147 H HN 0.767 nan 8.280 nan 0.000 0.540 148 D N 1.934 121.974 120.400 -0.601 0.000 2.596 148 D HA 0.395 5.035 4.640 -0.000 0.000 0.234 148 D C 0.457 176.391 176.300 -0.610 0.000 1.181 148 D CA -0.415 53.351 54.000 -0.390 0.000 0.856 148 D CB 1.230 41.961 40.800 -0.116 0.000 1.498 148 D HN 0.425 nan 8.370 nan 0.000 0.446 149 A N 0.730 123.371 122.820 -0.300 0.000 2.070 149 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 149 A C 1.314 178.816 177.584 -0.136 0.000 1.159 149 A CA 1.437 53.365 52.037 -0.181 0.000 0.656 149 A CB -0.565 18.398 19.000 -0.062 0.000 0.800 149 A HN 0.651 nan 8.150 nan 0.000 0.453 150 D N -0.445 119.880 120.400 -0.125 0.000 2.162 150 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 150 D C 0.370 176.634 176.300 -0.061 0.000 0.964 150 D CA 0.968 54.926 54.000 -0.071 0.000 0.847 150 D CB -0.098 40.673 40.800 -0.048 0.000 0.988 150 D HN 0.387 nan 8.370 nan 0.000 0.480 151 D N -0.115 120.236 120.400 -0.082 0.000 2.479 151 D HA 0.237 4.877 4.640 -0.000 0.000 0.218 151 D C 1.237 177.503 176.300 -0.058 0.000 1.177 151 D CA 0.113 54.092 54.000 -0.036 0.000 0.830 151 D CB 1.878 42.690 40.800 0.019 0.000 1.014 151 D HN 0.118 nan 8.370 nan 0.000 0.503 152 G N 1.283 109.965 108.800 -0.195 0.000 2.578 152 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.275 152 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.275 152 G C -0.388 174.441 174.900 -0.118 0.000 1.271 152 G CA -0.480 44.487 45.100 -0.223 0.000 0.941 152 G HN 0.243 nan 8.290 nan 0.000 0.564 153 Y N 2.092 122.542 120.300 0.251 0.000 2.544 153 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 153 Y C 1.276 177.254 175.900 0.131 0.000 1.136 153 Y CA 0.835 59.069 58.100 0.223 0.000 1.417 153 Y CB 0.614 39.195 38.460 0.201 0.000 1.229 153 Y HN 0.561 nan 8.280 nan 0.000 0.532 154 Q N 2.521 122.485 119.800 0.274 0.000 2.421 154 Q HA 0.673 5.013 4.340 -0.000 0.000 0.280 154 Q C -1.844 174.235 176.000 0.132 0.000 1.085 154 Q CA -1.224 54.661 55.803 0.136 0.000 0.807 154 Q CB 3.005 31.859 28.738 0.193 0.000 1.405 154 Q HN 0.544 nan 8.270 nan 0.000 0.419 155 L N 1.336 122.524 121.223 -0.058 0.000 2.408 155 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 155 L C -2.024 174.765 176.870 -0.134 0.000 0.986 155 L CA -0.248 54.610 54.840 0.030 0.000 0.820 155 L CB 1.386 43.471 42.059 0.043 0.000 1.303 155 L HN 0.596 nan 8.230 nan 0.000 0.411 156 F N 3.020 123.090 119.950 0.201 0.000 2.578 156 F HA 0.428 4.955 4.527 0.000 0.000 0.311 156 F C -0.489 175.509 175.800 0.329 0.000 1.094 156 F CA -0.553 57.620 58.000 0.287 0.000 0.923 156 F CB 1.767 40.903 39.000 0.226 0.000 1.230 156 F HN 0.534 nan 8.300 nan 0.000 0.450 157 H N 2.150 121.526 119.070 0.510 0.000 2.551 157 H HA 0.750 5.306 4.556 -0.000 0.000 0.321 157 H C -1.390 174.170 175.328 0.388 0.000 1.028 157 H CA -0.795 55.465 56.048 0.354 0.000 1.215 157 H CB 1.218 31.174 29.762 0.323 0.000 1.414 157 H HN 0.792 nan 8.280 nan 0.000 0.480 158 A N 5.705 128.586 122.820 0.102 0.000 2.249 158 A HA 0.291 4.611 4.320 -0.000 0.000 0.314 158 A C -0.275 177.236 177.584 -0.121 0.000 1.290 158 A CA -0.691 51.355 52.037 0.015 0.000 0.893 158 A CB 0.523 19.528 19.000 0.009 0.000 1.165 158 A HN 0.869 nan 8.150 nan 0.000 0.530 159 E N 2.799 122.916 120.200 -0.138 0.000 2.227 159 E HA 0.302 4.652 4.350 -0.000 0.000 0.268 159 E C -1.945 174.685 176.600 0.050 0.000 0.990 159 E CA -1.926 54.432 56.400 -0.071 0.000 0.856 159 E CB 1.205 30.861 29.700 -0.072 0.000 1.159 159 E HN 0.345 nan 8.360 nan 0.000 0.401 160 P HA -0.110 nan 4.420 nan 0.000 0.234 160 P C 0.785 178.143 177.300 0.096 0.000 1.167 160 P CA 0.866 64.039 63.100 0.122 0.000 0.763 160 P CB 0.172 31.924 31.700 0.088 0.000 0.835 161 S N -2.198 113.554 115.700 0.087 0.000 2.489 161 S HA 0.189 4.659 4.470 -0.000 0.000 0.228 161 S C 1.821 176.487 174.600 0.111 0.000 0.995 161 S CA 0.719 58.975 58.200 0.094 0.000 0.934 161 S CB -0.957 62.293 63.200 0.083 0.000 0.771 161 S HN 0.266 nan 8.310 nan 0.000 0.522 162 G N 1.121 109.992 108.800 0.119 0.000 2.195 162 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.224 162 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.224 162 G C 0.208 175.212 174.900 0.172 0.000 0.990 162 G CA 0.025 45.204 45.100 0.132 0.000 0.639 162 G HN 0.996 nan 8.290 nan 0.000 0.514 163 T N -0.071 114.565 114.554 0.137 0.000 2.913 163 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 163 T C -0.307 174.512 174.700 0.199 0.000 1.008 163 T CA 0.012 62.171 62.100 0.099 0.000 1.067 163 T CB 1.858 70.748 68.868 0.037 0.000 0.996 163 T HN 1.456 nan 8.240 nan 0.000 0.513 164 F N -0.771 119.177 119.950 -0.005 0.000 2.596 164 F HA 0.751 5.278 4.527 0.000 0.000 0.311 164 F C -1.892 173.978 175.800 0.117 0.000 1.116 164 F CA -2.005 56.050 58.000 0.093 0.000 0.957 164 F CB 0.930 39.979 39.000 0.081 0.000 1.250 164 F HN 0.539 nan 8.300 nan 0.000 0.444 165 Y N 1.622 122.012 120.300 0.150 0.000 2.524 165 Y HA 0.602 5.152 4.550 0.000 0.000 0.344 165 Y C 0.032 175.928 175.900 -0.007 0.000 1.012 165 Y CA -0.993 57.058 58.100 -0.082 0.000 1.068 165 Y CB 2.028 40.315 38.460 -0.289 0.000 1.249 165 Y HN 0.791 nan 8.280 nan 0.000 0.468 166 R N 1.914 122.348 120.500 -0.110 0.000 2.404 166 R HA 0.463 4.803 4.340 -0.000 0.000 0.291 166 R C -1.880 174.203 176.300 -0.362 0.000 1.025 166 R CA -0.240 55.590 56.100 -0.450 0.000 0.991 166 R CB 0.622 30.598 30.300 -0.540 0.000 1.053 166 R HN 0.749 nan 8.270 nan 0.000 0.479 167 Y N 1.044 121.201 120.300 -0.238 0.000 2.581 167 Y HA 0.229 4.779 4.550 -0.000 0.000 0.345 167 Y C 0.597 176.323 175.900 -0.291 0.000 1.036 167 Y CA -0.702 57.268 58.100 -0.217 0.000 1.042 167 Y CB 2.408 40.775 38.460 -0.155 0.000 1.289 167 Y HN 0.671 nan 8.280 nan 0.000 0.471 168 N N 0.695 119.237 118.700 -0.263 0.000 2.395 168 N HA 0.346 5.086 4.740 -0.000 0.000 0.175 168 N C -0.599 174.646 175.510 -0.442 0.000 1.029 168 N CA 0.646 53.355 53.050 -0.570 0.000 0.897 168 N CB 0.453 38.031 38.487 -1.516 0.000 0.991 168 N HN 0.545 nan 8.380 nan 0.000 0.441 169 A N 0.333 122.974 122.820 -0.299 0.000 2.589 169 A HA 0.689 5.009 4.320 -0.000 0.000 0.296 169 A C -1.530 175.929 177.584 -0.208 0.000 1.062 169 A CA -0.549 51.390 52.037 -0.163 0.000 0.686 169 A CB 1.694 20.635 19.000 -0.098 0.000 1.282 169 A HN 0.000 nan 8.150 nan 0.000 0.404 170 K N 0.418 120.672 120.400 -0.243 0.000 2.572 170 K HA 0.759 5.079 4.320 -0.000 0.000 0.263 170 K C -1.326 175.084 176.600 -0.316 0.000 0.932 170 K CA 0.482 56.501 56.287 -0.447 0.000 0.838 170 K CB 1.950 33.976 32.500 -0.790 0.000 1.366 170 K HN 1.798 nan 8.250 nan 0.000 0.425 171 A N 4.286 126.911 122.820 -0.325 0.000 2.365 171 A HA 0.883 5.203 4.320 -0.000 0.000 0.318 171 A C -0.775 176.643 177.584 -0.278 0.000 1.091 171 A CA -0.767 51.133 52.037 -0.229 0.000 0.763 171 A CB 0.309 19.216 19.000 -0.155 0.000 1.248 171 A HN 0.783 nan 8.150 nan 0.000 0.442 172 I N -1.213 119.229 120.570 -0.213 0.000 2.969 172 I HA 0.968 5.138 4.170 -0.000 0.000 0.307 172 I C 0.207 176.266 176.117 -0.097 0.000 1.149 172 I CA -0.470 60.713 61.300 -0.194 0.000 1.008 172 I CB 2.205 40.074 38.000 -0.219 0.000 1.232 172 I HN 1.685 nan 8.210 nan 0.000 0.435 173 G N 2.559 111.323 108.800 -0.060 0.000 2.434 173 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.671 173 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.671 173 G C 0.300 175.183 174.900 -0.029 0.000 1.280 173 G CA -0.008 45.073 45.100 -0.032 0.000 0.975 173 G HN 1.446 nan 8.290 nan 0.000 0.510 174 S N -1.064 114.624 115.700 -0.019 0.000 2.365 174 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 174 S C 2.181 176.768 174.600 -0.021 0.000 1.039 174 S CA 2.348 60.539 58.200 -0.015 0.000 1.033 174 S CB -0.495 62.699 63.200 -0.011 0.000 0.887 174 S HN 2.275 nan 8.310 nan 0.000 0.447 175 G N 0.972 109.757 108.800 -0.026 0.000 3.496 175 G HA2 0.357 4.317 3.960 -0.000 0.000 0.273 175 G HA3 0.357 4.317 3.960 -0.000 0.000 0.273 175 G C 1.086 175.962 174.900 -0.040 0.000 1.279 175 G CA 0.269 45.352 45.100 -0.028 0.000 1.041 175 G HN 0.661 nan 8.290 nan 0.000 0.539 176 S N 0.823 116.492 115.700 -0.051 0.000 2.406 176 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 176 S C 2.062 176.622 174.600 -0.066 0.000 1.020 176 S CA 1.241 59.396 58.200 -0.075 0.000 0.965 176 S CB -0.077 63.062 63.200 -0.102 0.000 0.798 176 S HN 0.486 nan 8.310 nan 0.000 0.488 177 E N 2.671 122.844 120.200 -0.045 0.000 2.072 177 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 177 E C 2.120 178.702 176.600 -0.030 0.000 0.985 177 E CA 1.603 57.982 56.400 -0.035 0.000 0.801 177 E CB -1.477 28.210 29.700 -0.022 0.000 0.750 177 E HN 0.527 nan 8.360 nan 0.000 0.452 178 G N 1.393 110.178 108.800 -0.026 0.000 2.414 178 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 178 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 178 G C 1.881 176.767 174.900 -0.023 0.000 1.188 178 G CA 1.797 46.886 45.100 -0.019 0.000 0.783 178 G HN 0.516 nan 8.290 nan 0.000 0.537 179 A N 0.159 122.960 122.820 -0.032 0.000 1.883 179 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 179 A C 2.335 179.894 177.584 -0.042 0.000 1.186 179 A CA 2.379 54.394 52.037 -0.036 0.000 0.624 179 A CB -0.560 18.412 19.000 -0.048 0.000 0.822 179 A HN 0.389 nan 8.150 nan 0.000 0.444 180 Q N -0.181 119.582 119.800 -0.062 0.000 2.135 180 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 180 Q C 2.048 178.028 176.000 -0.034 0.000 0.981 180 Q CA 2.099 57.858 55.803 -0.072 0.000 0.856 180 Q CB -0.658 28.023 28.738 -0.095 0.000 0.902 180 Q HN 0.597 nan 8.270 nan 0.000 0.425 181 A N -0.230 122.577 122.820 -0.022 0.000 1.902 181 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 181 A C 2.030 179.620 177.584 0.010 0.000 1.181 181 A CA 1.742 53.776 52.037 -0.004 0.000 0.623 181 A CB -0.584 18.413 19.000 -0.004 0.000 0.818 181 A HN 0.395 nan 8.150 nan 0.000 0.443 182 E N -0.114 120.090 120.200 0.008 0.000 2.106 182 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 182 E C 1.913 178.539 176.600 0.042 0.000 0.984 182 E CA 0.741 57.154 56.400 0.021 0.000 0.806 182 E CB -0.307 29.401 29.700 0.013 0.000 0.750 182 E HN 0.610 nan 8.360 nan 0.000 0.458 183 L N -0.047 121.197 121.223 0.034 0.000 2.012 183 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 183 L C 2.316 179.253 176.870 0.112 0.000 1.073 183 L CA 0.726 55.606 54.840 0.067 0.000 0.748 183 L CB -0.467 41.599 42.059 0.013 0.000 0.891 183 L HN 0.275 nan 8.230 nan 0.000 0.431 184 L N 0.202 121.467 121.223 0.069 0.000 2.051 184 L HA -0.277 4.063 4.340 -0.000 0.000 0.214 184 L C 2.293 179.238 176.870 0.126 0.000 1.076 184 L CA 1.993 56.884 54.840 0.086 0.000 0.758 184 L CB -1.160 40.926 42.059 0.045 0.000 0.890 184 L HN 0.452 nan 8.230 nan 0.000 0.433 185 N N -0.613 118.145 118.700 0.097 0.000 2.290 185 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 185 N C 1.632 177.208 175.510 0.111 0.000 1.016 185 N CA 0.735 53.838 53.050 0.089 0.000 0.871 185 N CB 0.003 38.523 38.487 0.053 0.000 0.987 185 N HN 0.359 nan 8.380 nan 0.000 0.431 186 E N -0.611 119.664 120.200 0.126 0.000 2.299 186 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 186 E C 0.061 176.775 176.600 0.190 0.000 0.998 186 E CA -0.099 56.380 56.400 0.131 0.000 0.851 186 E CB 0.098 29.855 29.700 0.096 0.000 0.795 186 E HN 0.344 nan 8.360 nan 0.000 0.492 187 W N 2.553 123.900 121.300 0.079 0.000 2.238 187 W HA 0.089 4.749 4.660 -0.000 0.000 0.321 187 W C 0.051 176.653 176.519 0.138 0.000 1.293 187 W CA 0.182 57.566 57.345 0.064 0.000 1.204 187 W CB 0.368 29.841 29.460 0.022 0.000 1.167 187 W HN 0.036 nan 8.180 nan 0.000 0.553 188 H N 0.405 118.738 119.070 -1.227 0.000 3.012 188 H HA 0.319 4.875 4.556 0.000 0.000 0.367 188 H C 0.523 174.929 175.328 -1.535 0.000 1.211 188 H CA -0.539 54.837 56.048 -1.121 0.000 1.139 188 H CB 1.099 30.596 29.762 -0.441 0.000 1.838 188 H HN 0.222 nan 8.280 nan 0.000 0.550 189 S N 0.908 116.070 115.700 -0.896 0.000 2.626 189 S HA -0.124 4.346 4.470 -0.000 0.000 0.245 189 S C 0.402 174.832 174.600 -0.285 0.000 0.973 189 S CA 0.682 58.627 58.200 -0.426 0.000 0.959 189 S CB -0.727 62.465 63.200 -0.013 0.000 0.762 189 S HN 0.680 nan 8.310 nan 0.000 0.539 190 S N -0.352 115.110 115.700 -0.396 0.000 3.021 190 S HA 0.417 4.887 4.470 -0.000 0.000 0.252 190 S C 0.023 174.401 174.600 -0.370 0.000 0.996 190 S CA -0.740 57.325 58.200 -0.224 0.000 1.084 190 S CB -0.244 62.959 63.200 0.006 0.000 1.021 190 S HN 0.356 nan 8.310 nan 0.000 0.566 191 L N 2.968 123.747 121.223 -0.739 0.000 2.483 191 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 191 L C 1.133 177.854 176.870 -0.248 0.000 1.220 191 L CA 0.209 54.711 54.840 -0.564 0.000 0.833 191 L CB 0.707 42.405 42.059 -0.601 0.000 1.102 191 L HN 0.421 nan 8.230 nan 0.000 0.490 192 T N -0.810 113.654 114.554 -0.150 0.000 2.952 192 T HA 0.253 4.603 4.350 -0.000 0.000 0.286 192 T C 0.750 175.402 174.700 -0.081 0.000 1.024 192 T CA -0.872 61.173 62.100 -0.092 0.000 1.029 192 T CB 1.365 70.201 68.868 -0.053 0.000 1.094 192 T HN 0.442 nan 8.240 nan 0.000 0.515 193 L N 0.999 122.182 121.223 -0.067 0.000 2.042 193 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 193 L C 2.632 179.495 176.870 -0.013 0.000 1.076 193 L CA 1.885 56.695 54.840 -0.049 0.000 0.749 193 L CB -0.807 41.228 42.059 -0.040 0.000 0.893 193 L HN 0.808 nan 8.230 nan 0.000 0.432 194 K N -0.721 119.673 120.400 -0.011 0.000 2.057 194 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 194 K C 1.982 178.582 176.600 0.000 0.000 1.049 194 K CA 1.681 57.971 56.287 0.005 0.000 0.931 194 K CB -0.075 32.423 32.500 -0.004 0.000 0.714 194 K HN 0.484 nan 8.250 nan 0.000 0.440 195 E N 0.190 120.379 120.200 -0.018 0.000 2.058 195 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 195 E C 2.013 178.603 176.600 -0.018 0.000 0.997 195 E CA 1.152 57.541 56.400 -0.018 0.000 0.801 195 E CB -0.123 29.556 29.700 -0.035 0.000 0.746 195 E HN 0.315 nan 8.360 nan 0.000 0.450 196 A N 1.637 124.439 122.820 -0.031 0.000 1.883 196 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 196 A C 1.962 179.545 177.584 -0.001 0.000 1.186 196 A CA 1.779 53.806 52.037 -0.016 0.000 0.624 196 A CB -0.579 18.408 19.000 -0.022 0.000 0.822 196 A HN 0.200 nan 8.150 nan 0.000 0.444 197 E N -0.613 119.593 120.200 0.009 0.000 2.070 197 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 197 E C 1.890 178.501 176.600 0.019 0.000 1.004 197 E CA 1.322 57.736 56.400 0.024 0.000 0.805 197 E CB -0.331 29.426 29.700 0.095 0.000 0.744 197 E HN 0.410 nan 8.360 nan 0.000 0.451 198 L N 0.339 121.574 121.223 0.020 0.000 1.989 198 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 198 L C 2.262 179.139 176.870 0.012 0.000 1.071 198 L CA 1.443 56.292 54.840 0.016 0.000 0.749 198 L CB -0.795 41.272 42.059 0.013 0.000 0.890 198 L HN 0.151 nan 8.230 nan 0.000 0.431 199 L N -1.416 119.814 121.223 0.012 0.000 2.012 199 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 199 L C 2.525 179.401 176.870 0.010 0.000 1.073 199 L CA 1.296 56.146 54.840 0.016 0.000 0.748 199 L CB -0.990 41.086 42.059 0.028 0.000 0.891 199 L HN 0.032 nan 8.230 nan 0.000 0.431 200 V N -1.024 118.891 119.914 0.002 0.000 2.332 200 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 200 V C 2.436 178.523 176.094 -0.011 0.000 1.055 200 V CA 1.264 63.557 62.300 -0.011 0.000 1.038 200 V CB -0.520 31.286 31.823 -0.029 0.000 0.651 200 V HN 0.275 nan 8.190 nan 0.000 0.450 201 L N 0.052 121.273 121.223 -0.005 0.000 2.017 201 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 201 L C 2.417 179.287 176.870 0.000 0.000 1.073 201 L CA 2.059 56.899 54.840 -0.001 0.000 0.745 201 L CB -1.084 40.981 42.059 0.009 0.000 0.894 201 L HN 0.368 nan 8.230 nan 0.000 0.432 202 K N -0.226 120.176 120.400 0.003 0.000 2.002 202 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 202 K C 2.125 178.726 176.600 0.001 0.000 1.048 202 K CA 1.740 58.029 56.287 0.004 0.000 0.930 202 K CB -0.216 32.288 32.500 0.007 0.000 0.714 202 K HN 0.267 nan 8.250 nan 0.000 0.438 203 I N 1.342 121.912 120.570 0.000 0.000 2.286 203 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 203 I C 2.346 178.457 176.117 -0.010 0.000 1.115 203 I CA 0.964 62.262 61.300 -0.004 0.000 1.392 203 I CB -0.258 37.739 38.000 -0.004 0.000 1.065 203 I HN 0.223 nan 8.210 nan 0.000 0.418 204 L N 0.785 122.001 121.223 -0.012 0.000 2.046 204 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 204 L C 2.708 179.572 176.870 -0.010 0.000 1.077 204 L CA 1.546 56.378 54.840 -0.014 0.000 0.747 204 L CB -0.524 41.526 42.059 -0.015 0.000 0.896 204 L HN 0.243 nan 8.230 nan 0.000 0.432 205 K N -0.146 120.250 120.400 -0.006 0.000 2.063 205 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 205 K C 2.105 178.702 176.600 -0.004 0.000 1.048 205 K CA 1.585 57.870 56.287 -0.004 0.000 0.928 205 K CB -0.006 32.493 32.500 -0.001 0.000 0.713 205 K HN 0.366 nan 8.250 nan 0.000 0.442 206 Q N -0.007 119.791 119.800 -0.005 0.000 2.020 206 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 206 Q C 2.139 178.135 176.000 -0.007 0.000 0.982 206 Q CA 2.006 57.806 55.803 -0.005 0.000 0.838 206 Q CB -0.064 28.672 28.738 -0.004 0.000 0.899 206 Q HN 0.410 nan 8.270 nan 0.000 0.423 207 V N -2.265 117.643 119.914 -0.010 0.000 3.306 207 V HA 0.068 4.188 4.120 -0.000 0.000 0.264 207 V C 1.078 177.165 176.094 -0.011 0.000 1.149 207 V CA 0.276 62.569 62.300 -0.012 0.000 1.143 207 V CB -0.430 31.382 31.823 -0.017 0.000 0.767 207 V HN 0.145 nan 8.190 nan 0.000 0.476 208 M N 0.689 120.283 119.600 -0.009 0.000 2.245 208 M HA 0.193 4.673 4.480 -0.000 0.000 0.330 208 M C 1.429 177.725 176.300 -0.006 0.000 1.098 208 M CA 0.144 55.439 55.300 -0.008 0.000 1.172 208 M CB 0.623 33.218 32.600 -0.007 0.000 1.467 208 M HN 0.173 nan 8.290 nan 0.000 0.454 209 E N 0.990 121.186 120.200 -0.005 0.000 2.051 209 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 209 E C 0.122 176.720 176.600 -0.003 0.000 0.979 209 E CA 0.977 57.375 56.400 -0.004 0.000 0.803 209 E CB 0.281 29.979 29.700 -0.004 0.000 0.761 209 E HN 0.560 nan 8.360 nan 0.000 0.451 210 E N 1.197 121.395 120.200 -0.003 0.000 2.314 210 E HA 0.106 4.456 4.350 -0.000 0.000 0.262 210 E C 0.109 176.708 176.600 -0.002 0.000 1.093 210 E CA -0.306 56.093 56.400 -0.002 0.000 0.908 210 E CB 0.938 30.638 29.700 -0.001 0.000 1.091 210 E HN -0.065 nan 8.360 nan 0.000 0.425 211 K N 2.041 122.440 120.400 -0.001 0.000 2.379 211 K HA 0.078 4.398 4.320 -0.000 0.000 0.284 211 K C -0.031 176.569 176.600 -0.000 0.000 1.044 211 K CA -0.282 56.005 56.287 -0.001 0.000 0.974 211 K CB 0.277 32.777 32.500 -0.000 0.000 0.962 211 K HN 0.382 nan 8.250 nan 0.000 0.474 212 L N 5.575 126.798 121.223 -0.000 0.000 2.534 212 L HA 0.028 4.368 4.340 -0.000 0.000 0.271 212 L C -0.650 176.221 176.870 0.003 0.000 1.178 212 L CA 0.478 55.318 54.840 0.001 0.000 0.907 212 L CB 0.187 42.246 42.059 0.000 0.000 1.164 212 L HN 0.791 nan 8.230 nan 0.000 0.482 213 D N 2.572 122.974 120.400 0.004 0.000 2.636 213 D HA 0.159 4.799 4.640 -0.000 0.000 0.275 213 D C 0.310 176.615 176.300 0.008 0.000 1.130 213 D CA -0.463 53.540 54.000 0.005 0.000 1.031 213 D CB 0.528 41.331 40.800 0.004 0.000 1.451 213 D HN 0.541 nan 8.370 nan 0.000 0.505 214 E N 0.120 120.326 120.200 0.010 0.000 2.472 214 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 214 E C -0.058 176.550 176.600 0.013 0.000 1.046 214 E CA 0.865 57.273 56.400 0.014 0.000 0.871 214 E CB -0.532 29.177 29.700 0.015 0.000 0.806 214 E HN 0.451 nan 8.360 nan 0.000 0.533 215 N N 0.985 119.691 118.700 0.009 0.000 2.325 215 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 215 N C 0.715 176.229 175.510 0.007 0.000 1.088 215 N CA 0.686 53.740 53.050 0.008 0.000 0.879 215 N CB 0.290 38.781 38.487 0.007 0.000 0.983 215 N HN 0.291 nan 8.380 nan 0.000 0.471 216 N N -0.129 118.574 118.700 0.005 0.000 2.171 216 N HA 0.274 5.014 4.740 -0.000 0.000 0.212 216 N C -0.580 174.931 175.510 0.002 0.000 1.184 216 N CA -0.273 52.779 53.050 0.003 0.000 0.888 216 N CB 0.563 39.051 38.487 0.002 0.000 1.038 216 N HN -0.023 nan 8.380 nan 0.000 0.517 217 A N -0.169 122.652 122.820 0.002 0.000 2.498 217 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 217 A C -1.462 176.121 177.584 -0.001 0.000 1.075 217 A CA -0.609 51.427 52.037 -0.002 0.000 0.714 217 A CB 1.860 20.858 19.000 -0.003 0.000 1.299 217 A HN 0.180 nan 8.150 nan 0.000 0.407 218 Q N 1.165 120.958 119.800 -0.012 0.000 2.331 218 Q HA 0.711 5.051 4.340 -0.000 0.000 0.272 218 Q C -1.915 174.048 176.000 -0.062 0.000 1.062 218 Q CA -0.519 55.273 55.803 -0.018 0.000 0.806 218 Q CB 1.793 30.526 28.738 -0.007 0.000 1.312 218 Q HN 0.775 nan 8.270 nan 0.000 0.431 219 L N 1.584 122.744 121.223 -0.106 0.000 2.304 219 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 219 L C -0.549 176.006 176.870 -0.526 0.000 1.010 219 L CA -0.604 54.056 54.840 -0.300 0.000 0.813 219 L CB 2.145 44.014 42.059 -0.318 0.000 1.315 219 L HN 0.949 nan 8.230 nan 0.000 0.445 220 S N -0.227 114.982 115.700 -0.818 0.000 2.611 220 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 220 S C -1.043 173.166 174.600 -0.652 0.000 1.131 220 S CA -0.912 56.811 58.200 -0.795 0.000 0.826 220 S CB 1.292 64.227 63.200 -0.443 0.000 1.095 220 S HN 0.988 nan 8.310 nan 0.000 0.461 221 C N 0.078 119.138 119.300 -0.401 0.000 3.332 221 C HA 0.946 5.406 4.460 -0.000 0.000 0.329 221 C C -1.378 173.620 174.990 0.013 0.000 1.434 221 C CA -0.643 58.305 59.018 -0.116 0.000 1.314 221 C CB 0.199 27.942 27.740 0.005 0.000 1.664 221 C HN 1.750 nan 8.230 nan 0.000 0.457 222 I N 1.714 122.367 120.570 0.137 0.000 2.512 222 I HA 0.775 4.945 4.170 -0.000 0.000 0.287 222 I C -0.249 176.023 176.117 0.258 0.000 1.069 222 I CA 0.023 61.476 61.300 0.255 0.000 1.056 222 I CB 2.086 40.313 38.000 0.378 0.000 1.229 222 I HN 1.219 nan 8.210 nan 0.000 0.429 223 T N 2.229 116.928 114.554 0.242 0.000 2.906 223 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 223 T C 0.666 175.476 174.700 0.183 0.000 1.061 223 T CA -0.692 61.572 62.100 0.274 0.000 1.000 223 T CB 1.892 70.835 68.868 0.125 0.000 1.103 223 T HN 0.840 nan 8.240 nan 0.000 0.486 224 K N 0.539 120.966 120.400 0.045 0.000 2.044 224 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 224 K C 2.142 178.723 176.600 -0.031 0.000 1.049 224 K CA 1.952 58.104 56.287 -0.225 0.000 0.927 224 K CB -0.171 32.042 32.500 -0.479 0.000 0.713 224 K HN 0.785 nan 8.250 nan 0.000 0.443 225 Q N -0.213 119.593 119.800 0.011 0.000 2.046 225 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 225 Q C 0.714 176.739 176.000 0.042 0.000 0.975 225 Q CA 1.843 57.661 55.803 0.025 0.000 0.836 225 Q CB 0.271 29.023 28.738 0.024 0.000 0.896 225 Q HN 0.379 nan 8.270 nan 0.000 0.428 226 D N -1.160 119.274 120.400 0.058 0.000 2.433 226 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 226 D C 0.690 177.047 176.300 0.095 0.000 1.114 226 D CA 0.764 54.801 54.000 0.062 0.000 0.837 226 D CB 1.042 41.867 40.800 0.041 0.000 0.984 226 D HN 0.408 nan 8.370 nan 0.000 0.505 227 G N 1.839 110.718 108.800 0.131 0.000 2.645 227 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.239 227 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.239 227 G C -0.431 174.604 174.900 0.225 0.000 1.331 227 G CA -0.563 44.654 45.100 0.195 0.000 0.890 227 G HN 0.241 nan 8.290 nan 0.000 0.572 228 F N 2.090 122.099 119.950 0.098 0.000 2.506 228 F HA 0.589 5.116 4.527 -0.000 0.000 0.371 228 F C 0.463 176.313 175.800 0.082 0.000 1.078 228 F CA -0.059 57.990 58.000 0.082 0.000 1.195 228 F CB 0.574 39.607 39.000 0.055 0.000 1.099 228 F HN 0.281 nan 8.300 nan 0.000 0.548 229 K N 8.222 128.318 120.400 -0.507 0.000 2.471 229 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 229 K C -0.768 175.528 176.600 -0.507 0.000 0.938 229 K CA -0.511 55.568 56.287 -0.348 0.000 0.796 229 K CB 2.258 34.718 32.500 -0.066 0.000 1.161 229 K HN 0.630 nan 8.250 nan 0.000 0.425 230 I N 3.883 124.227 120.570 -0.377 0.000 2.371 230 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 230 I C -0.064 176.090 176.117 0.062 0.000 1.028 230 I CA -0.783 60.382 61.300 -0.226 0.000 1.345 230 I CB 0.336 38.279 38.000 -0.096 0.000 1.407 230 I HN 0.286 nan 8.210 nan 0.000 0.501 231 Y N 5.201 125.412 120.300 -0.147 0.000 2.544 231 Y HA -0.014 4.536 4.550 -0.000 0.000 0.330 231 Y C 0.887 176.750 175.900 -0.061 0.000 1.136 231 Y CA -1.363 56.682 58.100 -0.093 0.000 1.417 231 Y CB -0.285 38.130 38.460 -0.075 0.000 1.229 231 Y HN 0.539 nan 8.280 nan 0.000 0.532 232 D N 1.922 122.367 120.400 0.075 0.000 2.372 232 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 232 D C 0.460 176.783 176.300 0.037 0.000 1.121 232 D CA -0.260 53.761 54.000 0.035 0.000 0.898 232 D CB 0.770 41.571 40.800 0.001 0.000 1.202 232 D HN 0.617 nan 8.370 nan 0.000 0.428 233 N N 0.906 119.624 118.700 0.030 0.000 2.089 233 N HA -0.272 4.468 4.740 -0.000 0.000 0.198 233 N C 1.104 176.623 175.510 0.016 0.000 1.017 233 N CA 1.667 54.732 53.050 0.026 0.000 0.880 233 N CB -0.056 38.441 38.487 0.017 0.000 1.042 233 N HN 0.503 nan 8.380 nan 0.000 0.446 234 E N 0.911 121.112 120.200 0.002 0.000 2.085 234 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 234 E C 1.805 178.394 176.600 -0.018 0.000 0.994 234 E CA 1.018 57.413 56.400 -0.009 0.000 0.801 234 E CB -0.052 29.637 29.700 -0.017 0.000 0.743 234 E HN 0.297 nan 8.360 nan 0.000 0.453 235 K N -0.171 120.208 120.400 -0.034 0.000 2.097 235 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 235 K C 1.857 178.447 176.600 -0.017 0.000 1.049 235 K CA 1.650 57.894 56.287 -0.072 0.000 0.933 235 K CB -0.065 32.324 32.500 -0.185 0.000 0.717 235 K HN 0.098 nan 8.250 nan 0.000 0.442 236 T N 0.688 115.269 114.554 0.045 0.000 2.777 236 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 236 T C 1.860 176.584 174.700 0.040 0.000 1.040 236 T CA 1.156 63.305 62.100 0.082 0.000 1.141 236 T CB -0.257 68.669 68.868 0.097 0.000 0.868 236 T HN 0.391 nan 8.240 nan 0.000 0.444 237 A N 1.824 124.658 122.820 0.022 0.000 1.883 237 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 237 A C 2.175 179.763 177.584 0.007 0.000 1.186 237 A CA 1.835 53.879 52.037 0.012 0.000 0.624 237 A CB -0.664 18.339 19.000 0.006 0.000 0.822 237 A HN 0.579 nan 8.150 nan 0.000 0.444 238 E N -0.367 119.833 120.200 -0.000 0.000 2.160 238 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 238 E C 1.904 178.505 176.600 0.000 0.000 0.991 238 E CA 1.181 57.577 56.400 -0.006 0.000 0.810 238 E CB -0.280 29.408 29.700 -0.019 0.000 0.742 238 E HN 0.659 nan 8.360 nan 0.000 0.466 239 L N 0.366 121.596 121.223 0.011 0.000 2.109 239 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 239 L C 2.374 179.256 176.870 0.019 0.000 1.086 239 L CA 0.668 55.521 54.840 0.022 0.000 0.760 239 L CB -0.214 41.876 42.059 0.052 0.000 0.910 239 L HN 0.154 nan 8.230 nan 0.000 0.437 240 I N 0.077 120.658 120.570 0.019 0.000 2.202 240 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 240 I C 2.710 178.831 176.117 0.008 0.000 1.091 240 I CA 1.331 62.639 61.300 0.013 0.000 1.368 240 I CB -0.250 37.757 38.000 0.012 0.000 1.058 240 I HN 0.252 nan 8.210 nan 0.000 0.410 241 K N 1.407 121.811 120.400 0.005 0.000 2.009 241 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 241 K C 2.066 178.667 176.600 0.002 0.000 1.049 241 K CA 1.999 58.287 56.287 0.002 0.000 0.929 241 K CB -0.199 32.301 32.500 -0.000 0.000 0.714 241 K HN 0.205 nan 8.250 nan 0.000 0.440 242 E N 0.434 120.635 120.200 0.002 0.000 2.273 242 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 242 E C 1.949 178.551 176.600 0.003 0.000 1.002 242 E CA 0.730 57.130 56.400 0.001 0.000 0.828 242 E CB 0.032 29.733 29.700 0.001 0.000 0.747 242 E HN 0.390 nan 8.360 nan 0.000 0.491 243 L N 0.273 121.499 121.223 0.005 0.000 2.084 243 L HA -0.109 4.231 4.340 -0.000 0.000 0.202 243 L C 2.526 179.398 176.870 0.003 0.000 1.074 243 L CA 1.382 56.225 54.840 0.005 0.000 0.757 243 L CB -0.318 41.745 42.059 0.007 0.000 0.918 243 L HN 0.075 nan 8.230 nan 0.000 0.444 244 K N 0.420 120.821 120.400 0.003 0.000 2.127 244 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 244 K C 1.716 178.316 176.600 0.000 0.000 1.047 244 K CA 2.024 58.312 56.287 0.001 0.000 0.927 244 K CB 0.003 32.504 32.500 0.001 0.000 0.716 244 K HN 0.399 nan 8.250 nan 0.000 0.450 245 E N -0.233 119.967 120.200 0.000 0.000 2.112 245 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 245 E C 1.933 178.532 176.600 -0.001 0.000 0.979 245 E CA 0.822 57.222 56.400 -0.001 0.000 0.814 245 E CB 0.085 29.784 29.700 -0.002 0.000 0.762 245 E HN 0.245 nan 8.360 nan 0.000 0.460 246 K N 0.797 121.197 120.400 -0.000 0.000 2.155 246 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 246 K C 1.891 178.491 176.600 -0.000 0.000 1.052 246 K CA 0.904 57.191 56.287 -0.000 0.000 0.948 246 K CB 0.124 32.625 32.500 0.001 0.000 0.728 246 K HN 0.125 nan 8.250 nan 0.000 0.448 247 E N 0.176 120.377 120.200 0.001 0.000 2.107 247 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 247 E C 0.603 177.203 176.600 -0.001 0.000 0.982 247 E CA 0.405 56.805 56.400 0.000 0.000 0.809 247 E CB 0.122 29.823 29.700 0.001 0.000 0.756 247 E HN 0.148 nan 8.360 nan 0.000 0.459 248 A N 0.510 123.329 122.820 -0.001 0.000 3.077 248 A HA 0.417 4.737 4.320 -0.000 0.000 0.255 248 A C 0.735 178.318 177.584 -0.002 0.000 1.728 248 A CA 0.584 52.620 52.037 -0.001 0.000 1.383 248 A CB -0.449 18.550 19.000 -0.001 0.000 1.097 248 A HN 0.257 nan 8.150 nan 0.000 0.634 249 A N -0.375 122.444 122.820 -0.002 0.000 1.773 249 A HA 0.623 4.943 4.320 -0.000 0.000 0.210 249 A C 0.491 178.073 177.584 -0.004 0.000 1.775 249 A CA 0.364 52.399 52.037 -0.003 0.000 1.157 249 A CB 0.724 19.722 19.000 -0.004 0.000 1.119 249 A HN 0.412 nan 8.150 nan 0.000 0.501 250 E N 0.000 120.198 120.200 -0.004 0.000 2.725 250 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 250 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 250 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440