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_B 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 LD 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 0.000 175.051 174.900 0.251 0.000 0.946 0 G CA 0.000 45.188 45.100 0.146 0.000 0.502 3 I N 2.409 123.104 120.570 0.210 0.000 2.339 3 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 3 I C 0.042 176.329 176.117 0.285 0.000 0.994 3 I CA -0.681 60.700 61.300 0.135 0.000 1.191 3 I CB 1.755 39.644 38.000 -0.186 0.000 1.343 3 I HN 0.587 nan 8.210 nan 0.000 0.458 4 A N 6.930 129.904 122.820 0.256 0.000 2.305 4 A HA 0.756 5.076 4.320 -0.000 0.000 0.322 4 A C -0.973 176.761 177.584 0.250 0.000 1.187 4 A CA -0.470 51.750 52.037 0.306 0.000 0.825 4 A CB 1.140 20.240 19.000 0.168 0.000 1.164 4 A HN 0.634 nan 8.150 nan 0.000 0.498 5 L N 3.421 124.811 121.223 0.278 0.000 2.313 5 L HA 0.775 5.115 4.340 -0.000 0.000 0.283 5 L C -1.009 175.959 176.870 0.164 0.000 1.013 5 L CA -0.166 54.793 54.840 0.198 0.000 0.816 5 L CB 0.926 43.085 42.059 0.167 0.000 1.236 5 L HN 0.580 nan 8.230 nan 0.000 0.419 6 I N 6.232 126.870 120.570 0.114 0.000 2.534 6 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 6 I C -1.082 175.067 176.117 0.052 0.000 1.077 6 I CA -0.546 60.793 61.300 0.065 0.000 1.051 6 I CB 1.928 39.951 38.000 0.038 0.000 1.234 6 I HN 0.367 nan 8.210 nan 0.000 0.425 7 I N 4.954 125.521 120.570 -0.006 0.000 2.533 7 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 7 I C -0.121 175.990 176.117 -0.010 0.000 1.056 7 I CA -0.640 60.660 61.300 -0.001 0.000 1.057 7 I CB 2.038 39.991 38.000 -0.079 0.000 1.240 7 I HN 0.610 nan 8.210 nan 0.000 0.423 8 E N 4.284 124.506 120.200 0.036 0.000 2.292 8 E HA 0.223 4.573 4.350 -0.000 0.000 0.258 8 E C 0.661 177.271 176.600 0.018 0.000 1.115 8 E CA -0.508 55.910 56.400 0.029 0.000 0.929 8 E CB 0.308 30.050 29.700 0.070 0.000 1.161 8 E HN 0.578 nan 8.360 nan 0.000 0.453 9 N N 0.313 119.022 118.700 0.014 0.000 2.149 9 N HA -0.301 4.439 4.740 -0.000 0.000 0.188 9 N C 1.330 176.851 175.510 0.019 0.000 1.019 9 N CA 1.900 54.956 53.050 0.009 0.000 0.857 9 N CB -0.421 38.069 38.487 0.005 0.000 0.997 9 N HN 0.481 nan 8.380 nan 0.000 0.426 10 S N -1.377 114.345 115.700 0.036 0.000 2.419 10 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 10 S C 1.373 175.987 174.600 0.024 0.000 1.016 10 S CA 0.704 58.925 58.200 0.035 0.000 0.974 10 S CB -0.137 63.092 63.200 0.047 0.000 0.786 10 S HN 0.349 nan 8.310 nan 0.000 0.492 11 Q N -0.172 119.642 119.800 0.022 0.000 2.159 11 Q HA 0.511 4.851 4.340 -0.000 0.000 0.217 11 Q C 1.734 177.708 176.000 -0.042 0.000 0.818 11 Q CA 0.537 56.338 55.803 -0.004 0.000 1.008 11 Q CB 0.245 29.009 28.738 0.043 0.000 1.148 11 Q HN 0.592 nan 8.270 nan 0.000 0.491 12 A N 1.307 124.112 122.820 -0.024 0.000 1.917 12 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 12 A C 2.159 179.727 177.584 -0.027 0.000 1.182 12 A CA 1.962 53.978 52.037 -0.035 0.000 0.633 12 A CB -0.428 18.561 19.000 -0.018 0.000 0.819 12 A HN 0.346 nan 8.150 nan 0.000 0.448 13 A N -0.747 122.065 122.820 -0.012 0.000 2.178 13 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 13 A C 1.863 179.444 177.584 -0.005 0.000 1.157 13 A CA 1.500 53.540 52.037 0.005 0.000 0.689 13 A CB -0.320 18.690 19.000 0.017 0.000 0.787 13 A HN 0.578 nan 8.150 nan 0.000 0.465 14 K N -0.258 120.109 120.400 -0.054 0.000 2.374 14 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 14 K C 1.439 177.971 176.600 -0.114 0.000 1.023 14 K CA 0.118 56.348 56.287 -0.095 0.000 1.103 14 K CB -0.027 32.340 32.500 -0.222 0.000 0.848 14 K HN 0.501 nan 8.250 nan 0.000 0.528 15 N N 2.144 120.795 118.700 -0.082 0.000 2.104 15 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 15 N C 1.640 177.177 175.510 0.044 0.000 1.024 15 N CA 1.540 54.555 53.050 -0.059 0.000 0.853 15 N CB 0.097 38.549 38.487 -0.059 0.000 1.008 15 N HN 0.183 nan 8.380 nan 0.000 0.424 16 A N 0.827 123.693 122.820 0.078 0.000 1.902 16 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 16 A C 2.600 180.265 177.584 0.135 0.000 1.181 16 A CA 1.383 53.502 52.037 0.137 0.000 0.623 16 A CB -0.806 18.260 19.000 0.109 0.000 0.818 16 A HN 0.200 nan 8.150 nan 0.000 0.443 17 V N -0.433 119.541 119.914 0.099 0.000 2.307 17 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 17 V C 2.605 178.785 176.094 0.143 0.000 1.045 17 V CA 1.992 64.363 62.300 0.118 0.000 1.024 17 V CB -0.581 31.325 31.823 0.139 0.000 0.651 17 V HN 0.380 nan 8.190 nan 0.000 0.449 18 V N -0.277 119.697 119.914 0.101 0.000 2.295 18 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 18 V C 2.366 178.589 176.094 0.216 0.000 1.049 18 V CA 2.454 64.834 62.300 0.133 0.000 1.024 18 V CB -0.971 30.798 31.823 -0.090 0.000 0.648 18 V HN 0.703 nan 8.190 nan 0.000 0.447 19 H N -0.028 119.083 119.070 0.068 0.000 2.352 19 H HA -0.232 4.323 4.556 -0.000 0.000 0.299 19 H C 2.469 177.844 175.328 0.077 0.000 1.097 19 H CA 1.997 58.086 56.048 0.069 0.000 1.311 19 H CB 0.288 30.090 29.762 0.067 0.000 1.377 19 H HN 0.597 nan 8.280 nan 0.000 0.504 20 E N 0.233 120.449 120.200 0.026 0.000 2.051 20 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 20 E C 2.367 178.989 176.600 0.037 0.000 0.991 20 E CA 0.941 57.319 56.400 -0.036 0.000 0.799 20 E CB -0.122 29.595 29.700 0.029 0.000 0.748 20 E HN 0.531 nan 8.360 nan 0.000 0.449 21 A N 0.943 123.853 122.820 0.150 0.000 1.902 21 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 21 A C 2.125 179.902 177.584 0.322 0.000 1.181 21 A CA 1.329 53.519 52.037 0.255 0.000 0.623 21 A CB -0.606 18.604 19.000 0.351 0.000 0.818 21 A HN 0.392 nan 8.150 nan 0.000 0.443 22 L N 0.366 121.726 121.223 0.228 0.000 2.072 22 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 22 L C 2.730 179.574 176.870 -0.044 0.000 1.079 22 L CA 2.901 57.715 54.840 -0.044 0.000 0.752 22 L CB -0.949 40.995 42.059 -0.191 0.000 0.906 22 L HN 0.550 nan 8.230 nan 0.000 0.436 23 T N -5.003 109.495 114.554 -0.093 0.000 2.821 23 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 23 T C 1.781 176.456 174.700 -0.043 0.000 1.046 23 T CA 1.629 63.656 62.100 -0.122 0.000 1.139 23 T CB -1.143 67.565 68.868 -0.267 0.000 0.871 23 T HN 0.329 nan 8.240 nan 0.000 0.454 24 T N 1.583 116.135 114.554 -0.003 0.000 2.759 24 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 24 T C 2.038 176.780 174.700 0.069 0.000 1.042 24 T CA 1.315 63.434 62.100 0.031 0.000 1.140 24 T CB -0.420 68.480 68.868 0.054 0.000 0.864 24 T HN 0.287 nan 8.240 nan 0.000 0.455 25 V N 0.740 120.730 119.914 0.126 0.000 2.492 25 V HA 0.157 4.277 4.120 -0.000 0.000 0.241 25 V C 2.706 178.893 176.094 0.155 0.000 1.041 25 V CA 1.234 63.637 62.300 0.172 0.000 1.057 25 V CB -0.748 31.261 31.823 0.310 0.000 0.711 25 V HN 0.459 nan 8.190 nan 0.000 0.468 26 A N -0.388 122.502 122.820 0.116 0.000 1.970 26 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 26 A C 2.091 179.717 177.584 0.070 0.000 1.170 26 A CA 1.258 53.366 52.037 0.118 0.000 0.645 26 A CB -0.310 18.633 19.000 -0.095 0.000 0.816 26 A HN 0.568 nan 8.150 nan 0.000 0.447 27 E N -0.234 119.971 120.200 0.008 0.000 2.051 27 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 27 E C -0.735 175.842 176.600 -0.039 0.000 0.991 27 E CA 1.386 57.769 56.400 -0.028 0.000 0.799 27 E CB -0.772 28.900 29.700 -0.046 0.000 0.748 27 E HN 0.454 nan 8.360 nan 0.000 0.449 28 P HA -0.101 nan 4.420 nan 0.000 0.226 28 P C 0.833 178.107 177.300 -0.044 0.000 1.153 28 P CA 1.003 64.088 63.100 -0.023 0.000 0.777 28 P CB 0.076 31.777 31.700 0.002 0.000 0.794 29 L N -2.220 118.969 121.223 -0.057 0.000 2.591 29 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 29 L C 1.363 178.014 176.870 -0.365 0.000 1.133 29 L CA 0.607 55.370 54.840 -0.128 0.000 0.880 29 L CB -0.754 41.307 42.059 0.005 0.000 1.033 29 L HN 0.111 nan 8.230 nan 0.000 0.450 30 G N -0.763 107.862 108.800 -0.291 0.000 2.132 30 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.234 30 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.234 30 G C 0.148 174.852 174.900 -0.326 0.000 0.989 30 G CA -0.352 44.579 45.100 -0.281 0.000 0.676 30 G HN 0.373 nan 8.290 nan 0.000 0.522 31 H N -0.302 118.737 119.070 -0.052 0.000 2.517 31 H HA 0.654 5.210 4.556 -0.000 0.000 0.346 31 H C 0.165 175.448 175.328 -0.075 0.000 1.222 31 H CA -0.167 55.837 56.048 -0.074 0.000 1.314 31 H CB 1.475 31.140 29.762 -0.162 0.000 1.609 31 H HN 0.270 nan 8.280 nan 0.000 0.571 32 K N 1.054 121.518 120.400 0.106 0.000 2.376 32 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 32 K C -1.425 175.166 176.600 -0.016 0.000 0.939 32 K CA -0.591 55.686 56.287 -0.017 0.000 0.809 32 K CB 1.252 33.744 32.500 -0.014 0.000 1.121 32 K HN 0.228 nan 8.250 nan 0.000 0.425 33 V N 5.261 125.090 119.914 -0.140 0.000 2.394 33 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 33 V C -0.922 175.082 176.094 -0.150 0.000 1.031 33 V CA -0.634 61.653 62.300 -0.022 0.000 0.881 33 V CB 0.745 32.584 31.823 0.028 0.000 0.982 33 V HN 0.580 nan 8.190 nan 0.000 0.451 34 F N 3.164 123.172 119.950 0.097 0.000 2.427 34 F HA 0.439 4.966 4.527 -0.000 0.000 0.348 34 F C 0.400 176.240 175.800 0.067 0.000 1.125 34 F CA -0.837 57.196 58.000 0.055 0.000 0.989 34 F CB 1.205 40.262 39.000 0.095 0.000 1.165 34 F HN 0.400 nan 8.300 nan 0.000 0.442 35 N N 2.897 121.644 118.700 0.079 0.000 2.469 35 N HA 0.086 4.826 4.740 -0.000 0.000 0.239 35 N C -0.031 175.524 175.510 0.076 0.000 1.053 35 N CA -0.103 52.950 53.050 0.005 0.000 0.937 35 N CB 0.176 38.445 38.487 -0.362 0.000 1.163 35 N HN 0.493 nan 8.380 nan 0.000 0.509 36 Y N 2.376 122.713 120.300 0.062 0.000 2.529 36 Y HA 0.221 4.771 4.550 -0.000 0.000 0.290 36 Y C 1.741 177.502 175.900 -0.232 0.000 1.177 36 Y CA 0.796 58.927 58.100 0.051 0.000 1.305 36 Y CB -0.194 38.313 38.460 0.077 0.000 1.047 36 Y HN 0.733 nan 8.280 nan 0.000 0.522 40 T N -2.108 112.520 114.554 0.122 0.000 2.816 40 T HA 0.743 5.093 4.350 -0.000 0.000 0.299 40 T C 0.724 175.450 174.700 0.042 0.000 1.230 40 T CA -0.212 61.932 62.100 0.073 0.000 1.007 40 T CB 1.867 70.781 68.868 0.077 0.000 1.289 40 T HN 0.234 nan 8.240 nan 0.000 0.508 41 A N 0.002 122.841 122.820 0.031 0.000 2.119 41 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 41 A C 1.564 179.163 177.584 0.024 0.000 1.153 41 A CA 1.077 53.127 52.037 0.021 0.000 0.692 41 A CB -0.792 18.220 19.000 0.020 0.000 0.799 41 A HN 0.829 nan 8.150 nan 0.000 0.458 42 E N 0.838 121.058 120.200 0.033 0.000 2.474 42 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 42 E C -0.691 175.932 176.600 0.038 0.000 1.039 42 E CA -0.206 56.213 56.400 0.032 0.000 0.881 42 E CB -0.025 29.693 29.700 0.031 0.000 0.970 42 E HN 0.436 nan 8.360 nan 0.000 0.486 43 D N 0.904 121.333 120.400 0.049 0.000 2.525 43 D HA -0.073 4.567 4.640 -0.000 0.000 0.235 43 D C 1.105 177.430 176.300 0.040 0.000 1.137 43 D CA 0.360 54.398 54.000 0.063 0.000 0.868 43 D CB 0.858 41.703 40.800 0.075 0.000 1.180 43 D HN -0.038 nan 8.370 nan 0.000 0.465 44 K N 1.704 122.129 120.400 0.042 0.000 2.057 44 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 44 K C 0.390 177.002 176.600 0.019 0.000 1.050 44 K CA 0.742 57.045 56.287 0.027 0.000 0.935 44 K CB 0.156 32.672 32.500 0.026 0.000 0.715 44 K HN 0.447 nan 8.250 nan 0.000 0.439 45 A N 1.644 124.482 122.820 0.029 0.000 2.666 45 A HA 0.179 4.499 4.320 -0.000 0.000 0.312 45 A C -0.368 177.216 177.584 0.000 0.000 1.471 45 A CA -0.184 51.861 52.037 0.013 0.000 1.134 45 A CB 0.330 19.346 19.000 0.027 0.000 1.129 45 A HN 0.245 nan 8.150 nan 0.000 0.539 46 S N 2.545 118.238 115.700 -0.012 0.000 2.562 46 S HA 0.671 5.141 4.470 -0.000 0.000 0.275 46 S C -0.295 174.283 174.600 -0.036 0.000 1.281 46 S CA -0.432 57.756 58.200 -0.020 0.000 1.045 46 S CB 0.158 63.348 63.200 -0.016 0.000 0.962 46 S HN 0.553 nan 8.310 nan 0.000 0.503 47 L N 3.744 124.945 121.223 -0.038 0.000 2.346 47 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 47 L C 0.515 177.361 176.870 -0.040 0.000 1.007 47 L CA -0.841 53.971 54.840 -0.047 0.000 0.818 47 L CB 2.298 44.331 42.059 -0.042 0.000 1.284 47 L HN 0.773 nan 8.230 nan 0.000 0.424 48 T N -2.787 111.724 114.554 -0.072 0.000 2.948 48 T HA 0.253 4.603 4.350 -0.000 0.000 0.285 48 T C 0.923 175.574 174.700 -0.082 0.000 1.019 48 T CA -0.532 61.510 62.100 -0.097 0.000 1.013 48 T CB 0.954 69.687 68.868 -0.225 0.000 1.117 48 T HN 0.560 nan 8.240 nan 0.000 0.533 49 Y N 0.780 121.066 120.300 -0.024 0.000 2.403 49 Y HA 0.221 4.771 4.550 -0.000 0.000 0.291 49 Y C 0.647 176.526 175.900 -0.035 0.000 1.143 49 Y CA -0.220 57.864 58.100 -0.025 0.000 1.257 49 Y CB -1.394 37.052 38.460 -0.023 0.000 0.984 49 Y HN 0.342 nan 8.280 nan 0.000 0.550 53 G N 1.437 110.227 108.800 -0.016 0.000 2.402 53 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 53 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 53 G C 1.471 176.333 174.900 -0.063 0.000 1.162 53 G CA 1.205 46.286 45.100 -0.033 0.000 0.777 53 G HN 0.197 nan 8.290 nan 0.000 0.539 54 L N 0.176 121.356 121.223 -0.072 0.000 2.017 54 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 54 L C 2.528 179.338 176.870 -0.100 0.000 1.073 54 L CA 1.542 56.330 54.840 -0.086 0.000 0.745 54 L CB -0.634 41.369 42.059 -0.093 0.000 0.894 54 L HN 0.187 nan 8.230 nan 0.000 0.432 55 L N -0.066 121.092 121.223 -0.108 0.000 2.046 55 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 55 L C 2.535 179.321 176.870 -0.139 0.000 1.077 55 L CA 2.061 56.820 54.840 -0.135 0.000 0.747 55 L CB -1.186 40.793 42.059 -0.134 0.000 0.896 55 L HN 0.304 nan 8.230 nan 0.000 0.432 56 A N -0.573 122.180 122.820 -0.112 0.000 1.908 56 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 56 A C 2.346 179.871 177.584 -0.098 0.000 1.181 56 A CA 1.714 53.687 52.037 -0.107 0.000 0.627 56 A CB -1.586 17.363 19.000 -0.085 0.000 0.818 56 A HN 0.536 nan 8.150 nan 0.000 0.445 57 G N -0.177 108.569 108.800 -0.090 0.000 2.422 57 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 57 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 57 G C 1.518 176.385 174.900 -0.056 0.000 1.146 57 G CA 1.059 46.112 45.100 -0.079 0.000 0.769 57 G HN 0.491 nan 8.290 nan 0.000 0.547 58 I N 0.379 120.910 120.570 -0.065 0.000 2.179 58 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 58 I C 2.685 178.822 176.117 0.034 0.000 1.088 58 I CA 0.773 62.053 61.300 -0.032 0.000 1.357 58 I CB -0.184 37.751 38.000 -0.108 0.000 1.051 58 I HN 0.133 nan 8.210 nan 0.000 0.409 59 L N -0.068 121.136 121.223 -0.032 0.000 2.056 59 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 59 L C 2.489 179.353 176.870 -0.010 0.000 1.078 59 L CA 1.255 56.086 54.840 -0.016 0.000 0.749 59 L CB -0.527 41.426 42.059 -0.176 0.000 0.901 59 L HN 0.251 nan 8.230 nan 0.000 0.433 60 L N -0.421 120.784 121.223 -0.031 0.000 2.072 60 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 60 L C 2.321 179.193 176.870 0.003 0.000 1.079 60 L CA 0.921 55.750 54.840 -0.018 0.000 0.752 60 L CB -0.490 41.550 42.059 -0.032 0.000 0.906 60 L HN 0.328 nan 8.230 nan 0.000 0.436 61 N N -0.470 118.234 118.700 0.006 0.000 2.331 61 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 61 N C 1.963 177.493 175.510 0.033 0.000 1.019 61 N CA 1.525 54.585 53.050 0.017 0.000 0.881 61 N CB 0.078 38.569 38.487 0.006 0.000 0.972 61 N HN 0.348 nan 8.380 nan 0.000 0.435 62 S N -0.750 114.983 115.700 0.056 0.000 2.501 62 S HA 0.176 4.646 4.470 -0.000 0.000 0.220 62 S C 1.510 176.101 174.600 -0.016 0.000 0.997 62 S CA 0.724 58.961 58.200 0.061 0.000 0.919 62 S CB 0.289 63.599 63.200 0.183 0.000 0.778 62 S HN 0.356 nan 8.310 nan 0.000 0.523 63 G N 0.803 109.591 108.800 -0.019 0.000 2.179 63 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 63 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 63 G C 0.942 175.781 174.900 -0.101 0.000 0.977 63 G CA 0.155 45.228 45.100 -0.045 0.000 0.641 63 G HN 1.223 nan 8.290 nan 0.000 0.533 64 A N -0.722 122.015 122.820 -0.139 0.000 2.066 64 A HA 0.665 4.985 4.320 -0.000 0.000 0.218 64 A C 1.475 178.911 177.584 -0.247 0.000 1.157 64 A CA 2.089 53.980 52.037 -0.243 0.000 0.670 64 A CB -0.071 18.775 19.000 -0.257 0.000 0.804 64 A HN 2.212 nan 8.150 nan 0.000 0.453 65 A N -1.099 121.640 122.820 -0.134 0.000 2.475 65 A HA 0.575 4.895 4.320 -0.000 0.000 0.301 65 A C -0.352 177.228 177.584 -0.007 0.000 1.059 65 A CA -0.384 51.600 52.037 -0.088 0.000 0.710 65 A CB 0.912 19.876 19.000 -0.061 0.000 1.288 65 A HN 0.054 nan 8.150 nan 0.000 0.408 66 D N -0.100 120.333 120.400 0.055 0.000 2.327 66 D HA 0.199 4.839 4.640 -0.000 0.000 0.205 66 D C -0.738 175.689 176.300 0.211 0.000 0.989 66 D CA 1.462 55.529 54.000 0.111 0.000 0.873 66 D CB 0.437 41.308 40.800 0.118 0.000 0.955 66 D HN 0.374 nan 8.370 nan 0.000 0.515 67 F N 0.365 120.335 119.950 0.033 0.000 2.628 67 F HA 0.320 4.847 4.527 -0.000 0.000 0.309 67 F C -1.474 174.375 175.800 0.081 0.000 1.108 67 F CA -0.861 57.191 58.000 0.086 0.000 0.971 67 F CB 1.815 40.882 39.000 0.112 0.000 1.279 67 F HN -0.438 nan 8.300 nan 0.000 0.441 68 V N 5.244 125.092 119.914 -0.111 0.000 2.540 68 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 68 V C -1.002 175.169 176.094 0.129 0.000 1.035 68 V CA -0.846 61.473 62.300 0.032 0.000 0.873 68 V CB 1.826 33.612 31.823 -0.061 0.000 0.992 68 V HN 0.534 nan 8.190 nan 0.000 0.428 69 V N 4.325 124.395 119.914 0.261 0.000 2.370 69 V HA 0.699 4.819 4.120 -0.000 0.000 0.283 69 V C 0.201 176.440 176.094 0.242 0.000 1.023 69 V CA 0.143 62.633 62.300 0.316 0.000 0.857 69 V CB 1.517 33.562 31.823 0.370 0.000 0.985 69 V HN 1.033 nan 8.190 nan 0.000 0.443 70 T N 2.712 117.402 114.554 0.227 0.000 2.598 70 T HA 0.921 5.271 4.350 -0.000 0.000 0.289 70 T C -0.304 174.539 174.700 0.239 0.000 1.056 70 T CA 0.227 62.457 62.100 0.216 0.000 1.088 70 T CB 1.785 70.718 68.868 0.108 0.000 1.519 70 T HN 1.382 nan 8.240 nan 0.000 0.488 74 T N -1.408 113.071 114.554 -0.125 0.000 2.971 74 T HA 0.510 4.860 4.350 -0.000 0.000 0.252 74 T C 1.392 175.986 174.700 -0.177 0.000 1.022 74 T CA 1.317 63.339 62.100 -0.131 0.000 0.980 74 T CB 1.238 70.036 68.868 -0.116 0.000 1.044 74 T HN 2.039 nan 8.240 nan 0.000 0.501 81 A N 0.695 123.545 122.820 0.050 0.000 1.898 81 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 81 A C 2.280 179.853 177.584 -0.017 0.000 1.181 81 A CA 2.173 54.235 52.037 0.041 0.000 0.620 81 A CB -0.496 18.562 19.000 0.098 0.000 0.819 81 A HN 0.414 nan 8.150 nan 0.000 0.442 82 A N 0.028 122.832 122.820 -0.026 0.000 1.898 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 82 A C 1.848 179.373 177.584 -0.099 0.000 1.181 82 A CA 1.517 53.517 52.037 -0.063 0.000 0.620 82 A CB -0.527 18.438 19.000 -0.059 0.000 0.819 82 A HN 0.532 nan 8.150 nan 0.000 0.442 83 N N 0.299 118.946 118.700 -0.088 0.000 2.494 83 N HA 0.088 4.828 4.740 -0.000 0.000 0.182 83 N C 0.892 176.331 175.510 -0.118 0.000 1.076 83 N CA 0.767 53.744 53.050 -0.121 0.000 0.908 83 N CB -0.334 38.108 38.487 -0.076 0.000 0.967 83 N HN 0.528 nan 8.380 nan 0.000 0.449 87 G N -0.152 108.554 108.800 -0.158 0.000 2.196 87 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.268 87 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.268 87 G C -0.044 174.750 174.900 -0.177 0.000 0.975 87 G CA 0.420 45.477 45.100 -0.071 0.000 0.648 87 G HN 0.703 nan 8.290 nan 0.000 0.538 88 V N 0.534 120.199 119.914 -0.415 0.000 2.427 88 V HA 0.707 4.827 4.120 -0.000 0.000 0.286 88 V C -0.301 175.374 176.094 -0.699 0.000 1.034 88 V CA -0.473 61.613 62.300 -0.357 0.000 0.893 88 V CB 1.219 32.910 31.823 -0.221 0.000 0.982 88 V HN 0.214 nan 8.190 nan 0.000 0.452 89 F N 3.453 123.404 119.950 0.002 0.000 2.532 89 F HA 0.416 4.943 4.527 -0.000 0.000 0.365 89 F C 0.019 175.887 175.800 0.112 0.000 1.112 89 F CA -0.354 57.679 58.000 0.055 0.000 1.082 89 F CB 1.368 40.402 39.000 0.056 0.000 1.319 89 F HN 0.451 nan 8.300 nan 0.000 0.457 90 C N 3.200 122.585 119.300 0.141 0.000 2.264 90 C HA 0.826 5.286 4.460 -0.000 0.000 0.324 90 C C 0.835 175.802 174.990 -0.038 0.000 1.267 90 C CA -0.296 58.746 59.018 0.040 0.000 1.618 90 C CB -0.724 26.986 27.740 -0.049 0.000 2.278 90 C HN 0.970 nan 8.230 nan 0.000 0.499 91 G N 4.289 112.901 108.800 -0.314 0.000 2.507 91 G HA2 0.515 4.475 3.960 -0.000 0.000 0.271 91 G HA3 0.515 4.475 3.960 -0.000 0.000 0.271 91 G C -1.016 173.633 174.900 -0.419 0.000 1.189 91 G CA -0.458 44.255 45.100 -0.645 0.000 0.859 91 G HN 0.772 nan 8.290 nan 0.000 0.542 92 L N 2.085 123.124 121.223 -0.307 0.000 2.277 92 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 92 L C -0.442 176.303 176.870 -0.208 0.000 1.028 92 L CA -0.412 54.302 54.840 -0.210 0.000 0.835 92 L CB 1.352 43.327 42.059 -0.141 0.000 1.215 92 L HN 0.193 nan 8.230 nan 0.000 0.425 93 V N 6.428 126.226 119.914 -0.194 0.000 2.459 93 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 93 V C 0.544 176.587 176.094 -0.085 0.000 1.029 93 V CA -0.455 61.762 62.300 -0.138 0.000 0.874 93 V CB 1.724 33.468 31.823 -0.132 0.000 0.985 93 V HN 0.672 nan 8.190 nan 0.000 0.438 94 I N 2.240 122.775 120.570 -0.059 0.000 3.345 94 I HA 0.213 4.383 4.170 -0.000 0.000 0.258 94 I C 0.648 176.746 176.117 -0.031 0.000 1.134 94 I CA 0.647 61.922 61.300 -0.042 0.000 1.457 94 I CB -0.087 37.891 38.000 -0.036 0.000 1.425 94 I HN 0.819 nan 8.210 nan 0.000 0.461 95 D N 0.522 120.906 120.400 -0.026 0.000 2.525 95 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 95 D C -2.377 173.913 176.300 -0.017 0.000 1.072 95 D CA -1.824 52.161 54.000 -0.025 0.000 1.067 95 D CB 0.751 41.538 40.800 -0.021 0.000 1.282 95 D HN -0.219 nan 8.370 nan 0.000 0.587 96 P HA -0.064 nan 4.420 nan 0.000 0.218 96 P C 0.990 178.306 177.300 0.027 0.000 1.149 96 P CA 1.456 64.551 63.100 -0.009 0.000 0.817 96 P CB 0.085 31.766 31.700 -0.031 0.000 0.785 97 T N -0.828 113.732 114.554 0.010 0.000 2.812 97 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 97 T C 1.314 176.061 174.700 0.079 0.000 1.042 97 T CA 1.311 63.431 62.100 0.032 0.000 1.140 97 T CB -0.906 67.953 68.868 -0.016 0.000 0.870 97 T HN 0.134 nan 8.240 nan 0.000 0.445 98 D N 1.559 121.987 120.400 0.047 0.000 2.123 98 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 98 D C 2.366 178.726 176.300 0.100 0.000 0.992 98 D CA 1.340 55.371 54.000 0.052 0.000 0.833 98 D CB -0.378 40.427 40.800 0.009 0.000 0.954 98 D HN 0.409 nan 8.370 nan 0.000 0.455 99 A N 0.532 123.409 122.820 0.094 0.000 1.877 99 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 99 A C 2.116 179.796 177.584 0.160 0.000 1.186 99 A CA 1.030 53.145 52.037 0.130 0.000 0.620 99 A CB -0.983 18.054 19.000 0.061 0.000 0.822 99 A HN 0.239 nan 8.150 nan 0.000 0.443 100 F N 0.768 120.715 119.950 -0.005 0.000 2.069 100 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 100 F C 1.897 177.675 175.800 -0.037 0.000 1.113 100 F CA 1.882 59.857 58.000 -0.041 0.000 1.214 100 F CB -0.359 38.581 39.000 -0.100 0.000 0.978 100 F HN 0.138 nan 8.300 nan 0.000 0.474 101 L N -1.106 120.059 121.223 -0.096 0.000 2.093 101 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 101 L C 2.427 179.248 176.870 -0.082 0.000 1.085 101 L CA 1.197 55.929 54.840 -0.181 0.000 0.755 101 L CB -0.967 41.078 42.059 -0.022 0.000 0.904 101 L HN 0.222 nan 8.230 nan 0.000 0.435 102 F N 1.269 121.159 119.950 -0.100 0.000 2.126 102 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 102 F C 2.176 177.935 175.800 -0.068 0.000 1.096 102 F CA 1.586 59.558 58.000 -0.046 0.000 1.255 102 F CB -0.684 38.320 39.000 0.008 0.000 0.997 102 F HN -0.030 nan 8.300 nan 0.000 0.479 103 G N -0.836 107.843 108.800 -0.202 0.000 2.421 103 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 103 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 103 G C 1.429 176.134 174.900 -0.325 0.000 1.143 103 G CA 0.503 45.425 45.100 -0.296 0.000 0.784 103 G HN 0.351 nan 8.290 nan 0.000 0.541 104 Q N -0.298 119.271 119.800 -0.385 0.000 2.297 104 Q HA 0.254 4.594 4.340 -0.000 0.000 0.203 104 Q C 2.527 178.407 176.000 -0.201 0.000 0.931 104 Q CA 0.387 55.992 55.803 -0.329 0.000 0.885 104 Q CB 0.266 28.705 28.738 -0.499 0.000 0.991 104 Q HN 0.551 nan 8.270 nan 0.000 0.498 105 I N 0.118 120.577 120.570 -0.185 0.000 2.681 105 I HA -0.109 4.061 4.170 -0.000 0.000 0.247 105 I C 1.100 177.132 176.117 -0.141 0.000 1.091 105 I CA 0.750 61.987 61.300 -0.105 0.000 1.442 105 I CB -0.007 37.974 38.000 -0.031 0.000 1.219 105 I HN 0.114 nan 8.210 nan 0.000 0.451 106 N N 0.002 118.578 118.700 -0.207 0.000 2.368 106 N HA -0.103 4.637 4.740 -0.000 0.000 0.176 106 N C -0.027 175.251 175.510 -0.386 0.000 1.021 106 N CA 0.343 53.243 53.050 -0.250 0.000 0.888 106 N CB 0.131 38.522 38.487 -0.161 0.000 0.995 106 N HN 0.119 nan 8.380 nan 0.000 0.437 107 D N 0.241 120.339 120.400 -0.503 0.000 2.697 107 D HA -0.124 4.516 4.640 -0.000 0.000 0.235 107 D C 0.241 176.329 176.300 -0.354 0.000 1.167 107 D CA 0.796 54.562 54.000 -0.390 0.000 0.656 107 D CB -1.218 39.450 40.800 -0.220 0.000 1.025 107 D HN 0.373 nan 8.370 nan 0.000 0.419 108 G N 0.586 109.018 108.800 -0.612 0.000 2.621 108 G HA2 0.341 4.301 3.960 -0.000 0.000 0.271 108 G HA3 0.341 4.301 3.960 -0.000 0.000 0.271 108 G C 0.986 175.952 174.900 0.110 0.000 1.236 108 G CA 0.007 45.044 45.100 -0.104 0.000 0.958 108 G HN 0.386 nan 8.290 nan 0.000 0.512 109 N N -1.524 117.228 118.700 0.087 0.000 2.200 109 N HA 0.455 5.195 4.740 -0.000 0.000 0.224 109 N C -0.138 174.920 175.510 -0.754 0.000 1.179 109 N CA 0.233 53.172 53.050 -0.185 0.000 0.877 109 N CB 0.989 39.484 38.487 0.015 0.000 1.072 109 N HN 0.694 nan 8.380 nan 0.000 0.519 110 A N 0.395 122.865 122.820 -0.584 0.000 2.604 110 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 110 A C -1.382 176.082 177.584 -0.199 0.000 1.067 110 A CA -0.981 50.710 52.037 -0.577 0.000 0.683 110 A CB 1.009 19.859 19.000 -0.249 0.000 1.281 110 A HN 0.345 nan 8.150 nan 0.000 0.407 111 I N -1.342 119.189 120.570 -0.066 0.000 2.730 111 I HA 0.890 5.060 4.170 -0.000 0.000 0.298 111 I C -0.320 175.803 176.117 0.010 0.000 1.089 111 I CA -0.562 60.725 61.300 -0.022 0.000 1.041 111 I CB 2.138 40.218 38.000 0.132 0.000 1.235 111 I HN 0.574 nan 8.210 nan 0.000 0.423 115 Y N -0.587 119.638 120.300 -0.126 0.000 2.500 115 Y HA 0.286 4.836 4.550 -0.000 0.000 0.246 115 Y C 1.884 177.532 175.900 -0.420 0.000 1.146 115 Y CA 0.195 57.978 58.100 -0.527 0.000 1.230 115 Y CB 0.792 38.945 38.460 -0.511 0.000 1.214 115 Y HN 0.238 nan 8.280 nan 0.000 0.526 116 S N -0.898 114.801 115.700 -0.002 0.000 3.249 116 S HA 0.075 4.545 4.470 -0.000 0.000 0.237 116 S C 0.559 175.234 174.600 0.124 0.000 1.007 116 S CA -0.440 57.803 58.200 0.071 0.000 0.811 116 S CB 0.267 63.485 63.200 0.030 0.000 0.832 116 S HN 0.119 nan 8.310 nan 0.000 0.573 117 K N 1.755 122.193 120.400 0.062 0.000 2.419 117 K HA 0.266 4.586 4.320 -0.000 0.000 0.282 117 K C 0.780 177.432 176.600 0.087 0.000 1.056 117 K CA 0.946 57.264 56.287 0.051 0.000 1.035 117 K CB -0.266 32.236 32.500 0.004 0.000 0.921 117 K HN 0.477 nan 8.250 nan 0.000 0.472 118 G N 3.966 112.816 108.800 0.083 0.000 2.162 118 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 118 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 118 G C -0.265 174.706 174.900 0.119 0.000 0.976 118 G CA 0.105 45.248 45.100 0.072 0.000 0.655 118 G HN 0.619 nan 8.290 nan 0.000 0.533 119 F N 2.075 122.046 119.950 0.035 0.000 2.309 119 F HA 0.599 5.126 4.527 -0.000 0.000 0.366 119 F C 0.916 176.763 175.800 0.078 0.000 1.104 119 F CA 0.421 58.463 58.000 0.070 0.000 1.179 119 F CB 0.479 39.542 39.000 0.106 0.000 1.437 119 F HN 0.248 nan 8.300 nan 0.000 0.528 120 G N 2.571 111.354 108.800 -0.028 0.000 3.259 120 G HA2 0.125 4.085 3.960 -0.000 0.000 0.178 120 G HA3 0.125 4.085 3.960 -0.000 0.000 0.178 120 G C -1.336 173.605 174.900 0.068 0.000 1.129 120 G CA -0.676 44.457 45.100 0.054 0.000 0.816 120 G HN 0.243 nan 8.290 nan 0.000 0.634 121 W N 1.100 122.354 121.300 -0.076 0.000 2.513 121 W HA 0.319 4.979 4.660 -0.000 0.000 0.339 121 W C 1.281 177.723 176.519 -0.128 0.000 1.257 121 W CA 1.187 58.485 57.345 -0.079 0.000 1.280 121 W CB -0.757 28.674 29.460 -0.048 0.000 1.214 121 W HN 1.407 nan 8.180 nan 0.000 0.567 122 A N 2.309 125.155 122.820 0.043 0.000 3.021 122 A HA -0.214 4.106 4.320 -0.000 0.000 0.257 122 A C 1.757 179.255 177.584 -0.144 0.000 1.277 122 A CA 1.594 53.600 52.037 -0.050 0.000 1.012 122 A CB -1.926 17.070 19.000 -0.006 0.000 1.147 122 A HN 1.327 nan 8.150 nan 0.000 0.861 123 A N 0.323 122.955 122.820 -0.313 0.000 2.019 123 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 123 A C 1.836 179.169 177.584 -0.419 0.000 1.164 123 A CA 1.958 53.641 52.037 -0.590 0.000 0.644 123 A CB -0.421 17.714 19.000 -1.443 0.000 0.805 123 A HN 1.252 nan 8.150 nan 0.000 0.449 124 E N 0.827 120.882 120.200 -0.241 0.000 2.268 124 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 124 E C 1.692 178.280 176.600 -0.020 0.000 0.995 124 E CA 1.037 57.434 56.400 -0.006 0.000 0.836 124 E CB -0.625 29.119 29.700 0.075 0.000 0.763 124 E HN 0.655 nan 8.360 nan 0.000 0.491 125 L N 0.552 121.738 121.223 -0.062 0.000 2.131 125 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 125 L C 2.491 179.321 176.870 -0.067 0.000 1.087 125 L CA 1.203 56.014 54.840 -0.049 0.000 0.767 125 L CB -0.587 41.444 42.059 -0.047 0.000 0.917 125 L HN 0.154 nan 8.230 nan 0.000 0.441 126 N N 0.665 119.311 118.700 -0.090 0.000 2.244 126 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 126 N C 1.873 177.295 175.510 -0.147 0.000 1.016 126 N CA 1.081 54.074 53.050 -0.096 0.000 0.866 126 N CB -0.050 38.384 38.487 -0.088 0.000 0.980 126 N HN 0.203 nan 8.380 nan 0.000 0.430 127 L N 0.145 121.271 121.223 -0.161 0.000 2.017 127 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 127 L C 2.437 178.901 176.870 -0.677 0.000 1.073 127 L CA 1.291 55.900 54.840 -0.386 0.000 0.745 127 L CB -0.561 41.413 42.059 -0.142 0.000 0.894 127 L HN 0.368 nan 8.230 nan 0.000 0.432 128 Q N -0.248 119.407 119.800 -0.241 0.000 2.084 128 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 128 Q C 1.840 177.808 176.000 -0.053 0.000 0.978 128 Q CA 1.599 57.372 55.803 -0.050 0.000 0.844 128 Q CB -0.151 28.617 28.738 0.050 0.000 0.898 128 Q HN 0.488 nan 8.270 nan 0.000 0.426 129 D N 0.006 120.356 120.400 -0.083 0.000 2.117 129 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 129 D C 1.972 178.234 176.300 -0.063 0.000 0.987 129 D CA 0.845 54.814 54.000 -0.052 0.000 0.829 129 D CB -0.111 40.655 40.800 -0.056 0.000 0.961 129 D HN 0.036 nan 8.370 nan 0.000 0.460 130 V N 0.690 120.516 119.914 -0.145 0.000 2.307 130 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 130 V C 2.105 178.153 176.094 -0.077 0.000 1.045 130 V CA 1.313 63.534 62.300 -0.132 0.000 1.024 130 V CB -0.621 31.090 31.823 -0.187 0.000 0.651 130 V HN 0.147 nan 8.190 nan 0.000 0.449 131 Y N 0.737 121.028 120.300 -0.015 0.000 2.224 131 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 131 Y C 2.624 178.484 175.900 -0.066 0.000 1.146 131 Y CA 0.906 58.974 58.100 -0.053 0.000 1.182 131 Y CB -0.895 37.698 38.460 0.222 0.000 0.983 131 Y HN 0.175 nan 8.280 nan 0.000 0.524 132 R N 0.097 120.694 120.500 0.161 0.000 2.127 132 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 132 R C 1.958 178.296 176.300 0.062 0.000 1.134 132 R CA 1.122 57.293 56.100 0.117 0.000 0.975 132 R CB -0.082 30.270 30.300 0.086 0.000 0.865 132 R HN 0.196 nan 8.270 nan 0.000 0.447 133 K N 0.427 120.839 120.400 0.020 0.000 2.228 133 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 133 K C 1.987 178.580 176.600 -0.012 0.000 1.051 133 K CA 0.833 57.154 56.287 0.055 0.000 0.960 133 K CB 0.094 32.648 32.500 0.091 0.000 0.743 133 K HN 0.241 nan 8.250 nan 0.000 0.458 134 L N -1.020 120.069 121.223 -0.223 0.000 2.298 134 L HA 0.067 4.407 4.340 -0.000 0.000 0.209 134 L C 1.134 177.741 176.870 -0.437 0.000 1.084 134 L CA 0.524 55.079 54.840 -0.475 0.000 0.816 134 L CB 0.002 41.455 42.059 -1.010 0.000 0.967 134 L HN -0.042 nan 8.230 nan 0.000 0.460 135 F N -1.556 118.378 119.950 -0.026 0.000 2.678 135 F HA 0.249 4.776 4.527 -0.000 0.000 0.305 135 F C 0.376 176.258 175.800 0.138 0.000 1.090 135 F CA -0.896 57.076 58.000 -0.047 0.000 1.272 135 F CB 0.009 38.944 39.000 -0.108 0.000 1.060 135 F HN -0.134 nan 8.300 nan 0.000 0.576 136 D N 0.399 120.938 120.400 0.232 0.000 2.425 136 D HA 0.508 5.148 4.640 -0.000 0.000 0.240 136 D C 0.209 176.591 176.300 0.136 0.000 1.080 136 D CA 0.468 54.578 54.000 0.184 0.000 0.836 136 D CB 1.321 42.207 40.800 0.143 0.000 1.125 136 D HN 0.336 nan 8.370 nan 0.000 0.525 137 G N 1.569 110.444 108.800 0.125 0.000 2.619 137 G HA2 0.371 4.331 3.960 -0.000 0.000 0.686 137 G HA3 0.371 4.331 3.960 -0.000 0.000 0.686 137 G C -0.235 174.715 174.900 0.082 0.000 1.256 137 G CA -0.315 44.845 45.100 0.099 0.000 0.826 137 G HN 0.655 nan 8.290 nan 0.000 0.619 138 E N 0.967 121.205 120.200 0.064 0.000 2.360 138 E HA 0.616 4.966 4.350 -0.000 0.000 0.269 138 E C 0.796 177.405 176.600 0.015 0.000 1.022 138 E CA 0.586 57.011 56.400 0.042 0.000 0.887 138 E CB 0.463 30.184 29.700 0.035 0.000 0.990 138 E HN 0.779 nan 8.360 nan 0.000 0.426 139 R N 0.007 120.505 120.500 -0.004 0.000 2.643 139 R HA 0.639 4.979 4.340 -0.000 0.000 0.272 139 R C 1.078 177.338 176.300 -0.067 0.000 0.995 139 R CA 0.216 56.285 56.100 -0.053 0.000 1.032 139 R CB 1.659 31.931 30.300 -0.047 0.000 1.126 139 R HN 1.085 nan 8.270 nan 0.000 0.505 140 G N 1.009 109.741 108.800 -0.114 0.000 2.153 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 140 G C 0.521 175.378 174.900 -0.071 0.000 0.994 140 G CA 0.109 45.145 45.100 -0.107 0.000 0.698 140 G HN 0.524 nan 8.290 nan 0.000 0.521 141 L N 0.366 121.555 121.223 -0.058 0.000 2.552 141 L HA 0.351 4.691 4.340 -0.000 0.000 0.227 141 L C 1.742 178.602 176.870 -0.017 0.000 1.146 141 L CA 0.682 55.508 54.840 -0.023 0.000 0.858 141 L CB -0.676 41.386 42.059 0.005 0.000 0.969 141 L HN 1.166 nan 8.230 nan 0.000 0.451 142 G N -0.008 108.769 108.800 -0.038 0.000 2.731 142 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.686 142 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.686 142 G C -1.185 173.754 174.900 0.066 0.000 1.395 142 G CA -0.508 44.586 45.100 -0.010 0.000 0.870 142 G HN 0.183 nan 8.290 nan 0.000 0.591 143 Y N 3.489 123.759 120.300 -0.051 0.000 2.327 143 Y HA 0.622 5.172 4.550 -0.000 0.000 0.325 143 Y C -2.005 173.911 175.900 0.026 0.000 0.999 143 Y CA -1.897 56.213 58.100 0.016 0.000 1.195 143 Y CB 2.114 40.602 38.460 0.047 0.000 1.132 143 Y HN 0.674 nan 8.280 nan 0.000 0.455 144 P HA 0.228 nan 4.420 nan 0.000 0.284 144 P C 0.516 177.760 177.300 -0.094 0.000 1.253 144 P CA -0.383 62.526 63.100 -0.319 0.000 0.800 144 P CB 1.647 33.130 31.700 -0.361 0.000 0.961 145 R N 0.741 121.227 120.500 -0.024 0.000 2.294 145 R HA -0.172 4.168 4.340 -0.000 0.000 0.250 145 R C 2.360 178.650 176.300 -0.017 0.000 1.181 145 R CA 2.149 58.250 56.100 0.002 0.000 1.016 145 R CB -1.982 28.333 30.300 0.026 0.000 0.869 145 R HN 0.867 nan 8.270 nan 0.000 0.476 146 E N 0.375 120.552 120.200 -0.037 0.000 2.086 146 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 146 E C 1.845 178.424 176.600 -0.034 0.000 0.975 146 E CA 0.959 57.338 56.400 -0.034 0.000 0.813 146 E CB -0.453 29.221 29.700 -0.043 0.000 0.768 146 E HN 0.510 nan 8.360 nan 0.000 0.457 147 R N -0.048 120.424 120.500 -0.047 0.000 2.319 147 R HA 0.276 4.616 4.340 -0.000 0.000 0.204 147 R C 2.062 178.345 176.300 -0.029 0.000 0.954 147 R CA 0.742 56.818 56.100 -0.040 0.000 1.066 147 R CB -0.346 29.924 30.300 -0.052 0.000 0.991 147 R HN 0.367 nan 8.270 nan 0.000 0.486 148 A N 0.472 123.277 122.820 -0.026 0.000 2.216 148 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 148 A C 1.547 179.116 177.584 -0.024 0.000 1.160 148 A CA 0.893 52.917 52.037 -0.022 0.000 0.725 148 A CB -0.075 18.915 19.000 -0.016 0.000 0.784 148 A HN 0.270 nan 8.150 nan 0.000 0.472 149 E N -0.009 120.178 120.200 -0.022 0.000 2.060 149 E HA 0.090 4.440 4.350 -0.000 0.000 0.189 149 E C 1.025 177.612 176.600 -0.022 0.000 0.974 149 E CA 0.164 56.551 56.400 -0.021 0.000 0.808 149 E CB -0.245 29.445 29.700 -0.018 0.000 0.768 149 E HN 0.657 nan 8.360 nan 0.000 0.453 153 K N 0.739 121.114 120.400 -0.041 0.000 2.031 153 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 153 K C 1.351 177.927 176.600 -0.040 0.000 1.049 153 K CA 1.502 57.768 56.287 -0.035 0.000 0.939 153 K CB -0.101 32.384 32.500 -0.025 0.000 0.717 153 K HN 0.109 nan 8.250 nan 0.000 0.438 154 N N 1.082 119.759 118.700 -0.039 0.000 2.223 154 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 154 N C 1.635 177.109 175.510 -0.060 0.000 1.016 154 N CA 1.067 54.094 53.050 -0.037 0.000 0.863 154 N CB -0.063 38.408 38.487 -0.027 0.000 0.983 154 N HN 0.179 nan 8.380 nan 0.000 0.429 155 R N -0.077 120.371 120.500 -0.087 0.000 2.096 155 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 155 R C 2.226 178.437 176.300 -0.149 0.000 1.127 155 R CA 1.216 57.228 56.100 -0.147 0.000 0.968 155 R CB -0.456 29.739 30.300 -0.175 0.000 0.861 155 R HN 0.222 nan 8.270 nan 0.000 0.440 156 G N 1.268 110.010 108.800 -0.097 0.000 2.402 156 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 156 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 156 G C 1.367 176.238 174.900 -0.048 0.000 1.162 156 G CA 0.255 45.311 45.100 -0.073 0.000 0.777 156 G HN 0.061 nan 8.290 nan 0.000 0.539 157 I N 0.634 121.181 120.570 -0.037 0.000 2.315 157 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 157 I C 2.571 178.686 176.117 -0.004 0.000 1.117 157 I CA 0.643 61.934 61.300 -0.015 0.000 1.404 157 I CB -0.983 37.010 38.000 -0.011 0.000 1.071 157 I HN 0.152 nan 8.210 nan 0.000 0.419 158 L N 1.335 122.546 121.223 -0.020 0.000 2.046 158 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 158 L C 2.664 179.574 176.870 0.065 0.000 1.077 158 L CA 1.746 56.595 54.840 0.015 0.000 0.747 158 L CB -0.700 41.342 42.059 -0.028 0.000 0.896 158 L HN 0.092 nan 8.230 nan 0.000 0.432 159 R N -0.355 120.137 120.500 -0.012 0.000 2.081 159 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 159 R C 2.149 178.509 176.300 0.100 0.000 1.131 159 R CA 1.731 57.877 56.100 0.076 0.000 0.960 159 R CB -0.363 29.917 30.300 -0.033 0.000 0.856 159 R HN 0.555 nan 8.270 nan 0.000 0.436 160 E N 0.522 120.749 120.200 0.046 0.000 2.106 160 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 160 E C 1.940 178.568 176.600 0.047 0.000 0.984 160 E CA 0.785 57.209 56.400 0.039 0.000 0.806 160 E CB -0.051 29.661 29.700 0.019 0.000 0.750 160 E HN 0.095 nan 8.360 nan 0.000 0.458 161 L N 1.612 122.867 121.223 0.053 0.000 2.056 161 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 161 L C 2.148 179.055 176.870 0.062 0.000 1.078 161 L CA 1.864 56.734 54.840 0.050 0.000 0.749 161 L CB -0.214 41.875 42.059 0.050 0.000 0.901 161 L HN -0.138 nan 8.230 nan 0.000 0.433 162 K N -0.904 119.557 120.400 0.103 0.000 2.148 162 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 162 K C 1.634 178.267 176.600 0.056 0.000 1.050 162 K CA 1.304 57.646 56.287 0.091 0.000 0.942 162 K CB -0.054 32.539 32.500 0.155 0.000 0.724 162 K HN 0.341 nan 8.250 nan 0.000 0.446 163 D N 0.355 120.797 120.400 0.070 0.000 2.178 163 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 163 D C 1.595 177.909 176.300 0.023 0.000 0.980 163 D CA 1.229 55.255 54.000 0.044 0.000 0.842 163 D CB -0.000 40.827 40.800 0.045 0.000 0.948 163 D HN 0.346 nan 8.370 nan 0.000 0.472 164 A N 0.379 123.214 122.820 0.024 0.000 1.970 164 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 164 A C 2.307 179.896 177.584 0.008 0.000 1.170 164 A CA 1.581 53.626 52.037 0.014 0.000 0.645 164 A CB -0.194 18.815 19.000 0.015 0.000 0.816 164 A HN 0.281 nan 8.150 nan 0.000 0.447 165 S N -1.417 114.288 115.700 0.008 0.000 2.406 165 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 165 S C 0.767 175.360 174.600 -0.012 0.000 1.030 165 S CA 0.368 58.568 58.200 -0.001 0.000 0.958 165 S CB -0.727 62.473 63.200 0.000 0.000 0.811 165 S HN 0.460 nan 8.310 nan 0.000 0.489 166 C N 3.169 122.459 119.300 -0.017 0.000 2.350 166 C HA 0.601 5.061 4.460 -0.000 0.000 0.348 166 C C 0.879 175.853 174.990 -0.027 0.000 1.260 166 C CA -1.178 57.821 59.018 -0.032 0.000 1.966 166 C CB 0.314 28.023 27.740 -0.052 0.000 2.380 166 C HN 0.476 nan 8.230 nan 0.000 0.535 167 R N 2.029 122.509 120.500 -0.033 0.000 2.637 167 R HA 0.228 4.568 4.340 -0.000 0.000 0.269 167 R C 0.583 176.861 176.300 -0.037 0.000 1.089 167 R CA -0.224 55.856 56.100 -0.033 0.000 1.177 167 R CB 0.502 30.779 30.300 -0.038 0.000 1.091 167 R HN 0.808 nan 8.270 nan 0.000 0.540 171 T N -0.180 114.299 114.554 -0.125 0.000 2.746 171 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 171 T C 1.730 176.352 174.700 -0.131 0.000 1.039 171 T CA 2.018 64.046 62.100 -0.121 0.000 1.142 171 T CB -0.274 68.549 68.868 -0.075 0.000 0.866 171 T HN 0.179 nan 8.240 nan 0.000 0.444 172 V N 1.484 121.329 119.914 -0.113 0.000 2.343 172 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 172 V C 2.465 178.481 176.094 -0.129 0.000 1.051 172 V CA 1.408 63.647 62.300 -0.102 0.000 1.036 172 V CB -0.674 31.100 31.823 -0.082 0.000 0.654 172 V HN 0.449 nan 8.190 nan 0.000 0.451 173 L N -0.502 120.611 121.223 -0.184 0.000 2.083 173 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 173 L C 2.516 179.188 176.870 -0.332 0.000 1.083 173 L CA 1.623 56.327 54.840 -0.228 0.000 0.752 173 L CB -0.549 41.341 42.059 -0.281 0.000 0.899 173 L HN 0.300 nan 8.230 nan 0.000 0.433 174 K N -0.726 119.401 120.400 -0.455 0.000 2.288 174 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 174 K C 1.821 178.363 176.600 -0.098 0.000 1.048 174 K CA 1.646 57.740 56.287 -0.322 0.000 0.956 174 K CB -0.011 32.315 32.500 -0.292 0.000 0.746 174 K HN 0.456 nan 8.250 nan 0.000 0.461 175 T N -2.657 111.841 114.554 -0.092 0.000 2.971 175 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 175 T C 0.730 175.408 174.700 -0.037 0.000 1.022 175 T CA -0.439 61.631 62.100 -0.050 0.000 0.980 175 T CB 0.084 68.921 68.868 -0.052 0.000 1.044 175 T HN -0.069 nan 8.240 nan 0.000 0.501 176 V N 2.964 122.852 119.914 -0.043 0.000 3.096 176 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 176 V C 0.222 176.304 176.094 -0.021 0.000 1.088 176 V CA -0.534 61.744 62.300 -0.036 0.000 1.129 176 V CB 0.752 32.547 31.823 -0.045 0.000 1.014 176 V HN 0.539 nan 8.190 nan 0.000 0.486 177 D N 4.241 124.625 120.400 -0.028 0.000 2.570 177 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 177 D C 0.891 177.179 176.300 -0.020 0.000 1.171 177 D CA 0.374 54.359 54.000 -0.025 0.000 0.879 177 D CB 1.141 41.919 40.800 -0.037 0.000 1.143 177 D HN 0.640 nan 8.370 nan 0.000 0.511 178 Q N 2.939 122.736 119.800 -0.006 0.000 2.369 178 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 178 Q C 0.810 176.795 176.000 -0.024 0.000 0.963 178 Q CA 0.808 56.612 55.803 0.002 0.000 0.894 178 Q CB 0.224 28.974 28.738 0.019 0.000 0.965 178 Q HN 0.604 nan 8.270 nan 0.000 0.475 179 D N 0.306 120.687 120.400 -0.032 0.000 2.234 179 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 179 D C 1.895 178.161 176.300 -0.057 0.000 0.962 179 D CA 0.252 54.226 54.000 -0.043 0.000 0.855 179 D CB 0.099 40.876 40.800 -0.039 0.000 0.951 179 D HN 0.131 nan 8.370 nan 0.000 0.500 180 L N 0.519 121.708 121.223 -0.058 0.000 2.072 180 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 180 L C 1.983 178.802 176.870 -0.086 0.000 1.079 180 L CA 1.104 55.900 54.840 -0.074 0.000 0.752 180 L CB -0.472 41.542 42.059 -0.074 0.000 0.906 180 L HN -0.040 nan 8.230 nan 0.000 0.436 181 L N -0.208 120.972 121.223 -0.072 0.000 2.017 181 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 181 L C 2.673 179.468 176.870 -0.124 0.000 1.073 181 L CA 1.734 56.524 54.840 -0.083 0.000 0.745 181 L CB -0.700 41.343 42.059 -0.027 0.000 0.894 181 L HN 0.226 nan 8.230 nan 0.000 0.432 182 R N -0.523 119.917 120.500 -0.101 0.000 2.083 182 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 182 R C 2.251 178.466 176.300 -0.142 0.000 1.137 182 R CA 1.472 57.500 56.100 -0.120 0.000 0.951 182 R CB -0.727 29.524 30.300 -0.082 0.000 0.851 182 R HN 0.550 nan 8.270 nan 0.000 0.434 183 A N 1.043 123.795 122.820 -0.114 0.000 1.933 183 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 183 A C 2.329 179.832 177.584 -0.134 0.000 1.175 183 A CA 1.632 53.605 52.037 -0.105 0.000 0.628 183 A CB -0.591 18.358 19.000 -0.084 0.000 0.814 183 A HN 0.415 nan 8.150 nan 0.000 0.444 184 A N 0.188 122.912 122.820 -0.160 0.000 2.015 184 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 184 A C 1.833 179.254 177.584 -0.271 0.000 1.163 184 A CA 1.410 53.340 52.037 -0.177 0.000 0.646 184 A CB -0.646 18.253 19.000 -0.169 0.000 0.806 184 A HN 1.081 nan 8.150 nan 0.000 0.448 185 I N -5.185 115.132 120.570 -0.421 0.000 3.974 185 I HA 0.546 4.716 4.170 -0.000 0.000 0.334 185 I C 1.409 177.190 176.117 -0.559 0.000 1.437 185 I CA 0.486 61.253 61.300 -0.888 0.000 1.113 185 I CB 0.456 37.601 38.000 -1.424 0.000 1.063 185 I HN 0.039 nan 8.210 nan 0.000 0.400 186 A N 1.348 124.023 122.820 -0.241 0.000 2.208 186 A HA 0.418 4.738 4.320 -0.000 0.000 0.209 186 A C 1.540 179.131 177.584 0.012 0.000 1.161 186 A CA 0.407 52.387 52.037 -0.094 0.000 0.782 186 A CB -0.975 17.983 19.000 -0.070 0.000 0.816 186 A HN 0.533 nan 8.150 nan 0.000 0.477 187 G N 0.482 109.317 108.800 0.058 0.000 2.484 187 G HA2 0.215 4.175 3.960 -0.000 0.000 0.235 187 G HA3 0.215 4.175 3.960 -0.000 0.000 0.235 187 G C 0.741 175.771 174.900 0.217 0.000 1.282 187 G CA 0.348 45.548 45.100 0.167 0.000 0.857 187 G HN 0.635 nan 8.290 nan 0.000 0.571 188 E N 1.001 121.326 120.200 0.209 0.000 2.204 188 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 188 E C 0.919 177.610 176.600 0.153 0.000 0.990 188 E CA 0.732 57.223 56.400 0.152 0.000 0.821 188 E CB 0.034 29.794 29.700 0.099 0.000 0.750 188 E HN 0.297 nan 8.360 nan 0.000 0.477 189 K N 0.061 120.576 120.400 0.190 0.000 2.358 189 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 189 K C 1.177 177.854 176.600 0.128 0.000 1.025 189 K CA -0.232 56.122 56.287 0.113 0.000 1.104 189 K CB -0.278 32.244 32.500 0.036 0.000 0.855 189 K HN 0.153 nan 8.250 nan 0.000 0.531 190 F N 2.399 122.414 119.950 0.110 0.000 2.069 190 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 190 F C 2.045 177.959 175.800 0.192 0.000 1.113 190 F CA 1.993 60.092 58.000 0.165 0.000 1.214 190 F CB -0.157 38.934 39.000 0.153 0.000 0.978 190 F HN 0.067 nan 8.300 nan 0.000 0.474 191 A N -0.075 122.960 122.820 0.358 0.000 1.908 191 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 191 A C 2.249 179.981 177.584 0.246 0.000 1.181 191 A CA 1.915 54.208 52.037 0.426 0.000 0.627 191 A CB -1.164 18.126 19.000 0.483 0.000 0.818 191 A HN 0.650 nan 8.150 nan 0.000 0.445 192 E N -0.162 120.122 120.200 0.140 0.000 2.077 192 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 192 E C 1.908 178.526 176.600 0.031 0.000 0.989 192 E CA 1.267 57.715 56.400 0.079 0.000 0.800 192 E CB -0.209 29.519 29.700 0.046 0.000 0.746 192 E HN 0.635 nan 8.360 nan 0.000 0.452 193 L N -0.307 120.886 121.223 -0.051 0.000 2.131 193 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 193 L C 2.367 179.197 176.870 -0.067 0.000 1.087 193 L CA 0.563 55.364 54.840 -0.065 0.000 0.767 193 L CB -0.312 41.500 42.059 -0.411 0.000 0.917 193 L HN 0.198 nan 8.230 nan 0.000 0.441 194 F N -0.181 119.545 119.950 -0.374 0.000 2.104 194 F HA -0.120 4.406 4.527 -0.000 0.000 0.288 194 F C 2.402 177.968 175.800 -0.390 0.000 1.107 194 F CA 1.085 58.770 58.000 -0.527 0.000 1.208 194 F CB -0.509 37.728 39.000 -1.271 0.000 1.033 194 F HN -0.137 nan 8.300 nan 0.000 0.478 195 Y N 0.822 121.010 120.300 -0.188 0.000 2.151 195 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 195 Y C -0.449 175.310 175.900 -0.236 0.000 1.166 195 Y CA 1.804 59.777 58.100 -0.211 0.000 1.163 195 Y CB -2.575 35.905 38.460 0.033 0.000 0.974 195 Y HN 0.160 nan 8.280 nan 0.000 0.511 196 P HA -0.081 nan 4.420 nan 0.000 0.225 196 P C 0.675 177.913 177.300 -0.104 0.000 1.148 196 P CA 1.489 64.571 63.100 -0.030 0.000 0.779 196 P CB 0.157 31.866 31.700 0.014 0.000 0.780 197 N N -2.164 116.396 118.700 -0.234 0.000 2.220 197 N HA 0.014 4.754 4.740 -0.000 0.000 0.195 197 N C -0.028 175.270 175.510 -0.355 0.000 1.123 197 N CA -0.034 52.861 53.050 -0.258 0.000 0.874 197 N CB -0.088 38.218 38.487 -0.302 0.000 0.995 197 N HN 0.110 nan 8.380 nan 0.000 0.498 198 C N 2.690 121.662 119.300 -0.547 0.000 2.624 198 C HA 0.183 4.643 4.460 -0.000 0.000 0.397 198 C C 1.601 176.450 174.990 -0.235 0.000 1.331 198 C CA -0.235 58.448 59.018 -0.559 0.000 1.716 198 C CB -0.561 26.616 27.740 -0.939 0.000 2.452 198 C HN 0.299 nan 8.230 nan 0.000 0.586 199 K N 2.630 122.943 120.400 -0.145 0.000 2.356 199 K HA 0.051 4.371 4.320 -0.000 0.000 0.195 199 K C 0.312 176.897 176.600 -0.025 0.000 1.037 199 K CA 0.265 56.512 56.287 -0.066 0.000 1.014 199 K CB 0.160 32.633 32.500 -0.045 0.000 0.815 199 K HN 0.679 nan 8.250 nan 0.000 0.507 200 D N 1.764 122.157 120.400 -0.010 0.000 2.443 200 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 200 D C 0.004 176.344 176.300 0.066 0.000 1.097 200 D CA -0.100 53.920 54.000 0.034 0.000 0.865 200 D CB 1.021 41.852 40.800 0.052 0.000 1.034 200 D HN -0.065 nan 8.370 nan 0.000 0.511 201 D N 2.860 123.296 120.400 0.059 0.000 2.149 201 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 201 D C 1.790 178.160 176.300 0.117 0.000 0.990 201 D CA 0.971 55.020 54.000 0.082 0.000 0.839 201 D CB 0.146 40.981 40.800 0.058 0.000 0.948 201 D HN 0.572 nan 8.370 nan 0.000 0.460 202 A N 0.563 123.445 122.820 0.103 0.000 1.933 202 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 202 A C 2.370 180.059 177.584 0.174 0.000 1.175 202 A CA 0.826 52.934 52.037 0.118 0.000 0.628 202 A CB -0.603 18.444 19.000 0.078 0.000 0.814 202 A HN 0.192 nan 8.150 nan 0.000 0.444 203 I N -0.365 120.312 120.570 0.178 0.000 2.202 203 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 203 I C 2.987 179.318 176.117 0.357 0.000 1.091 203 I CA 0.989 62.434 61.300 0.241 0.000 1.368 203 I CB -0.334 37.797 38.000 0.219 0.000 1.058 203 I HN 0.347 nan 8.210 nan 0.000 0.410 204 A N 1.028 124.076 122.820 0.380 0.000 1.908 204 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 204 A C 2.056 179.882 177.584 0.403 0.000 1.181 204 A CA 2.085 54.448 52.037 0.543 0.000 0.627 204 A CB -0.708 18.547 19.000 0.425 0.000 0.818 204 A HN 0.416 nan 8.150 nan 0.000 0.445 205 N N -1.569 117.284 118.700 0.254 0.000 2.142 205 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 205 N C 1.571 177.173 175.510 0.153 0.000 1.023 205 N CA 1.650 54.797 53.050 0.163 0.000 0.852 205 N CB -0.626 37.938 38.487 0.128 0.000 0.998 205 N HN 0.668 nan 8.380 nan 0.000 0.424 206 Y N 1.558 121.927 120.300 0.115 0.000 2.163 206 Y HA -0.014 4.536 4.550 -0.000 0.000 0.288 206 Y C 2.150 178.106 175.900 0.092 0.000 1.136 206 Y CA 1.265 59.415 58.100 0.082 0.000 1.147 206 Y CB -0.313 38.184 38.460 0.063 0.000 0.987 206 Y HN -0.035 nan 8.280 nan 0.000 0.509 207 L N -0.401 120.937 121.223 0.193 0.000 2.093 207 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 207 L C 2.564 179.489 176.870 0.091 0.000 1.085 207 L CA 1.332 56.253 54.840 0.135 0.000 0.755 207 L CB -0.519 41.687 42.059 0.246 0.000 0.904 207 L HN 0.157 nan 8.230 nan 0.000 0.435 208 R N 0.040 120.623 120.500 0.139 0.000 2.096 208 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 208 R C 2.521 178.790 176.300 -0.052 0.000 1.127 208 R CA 1.588 57.708 56.100 0.033 0.000 0.968 208 R CB -0.392 29.887 30.300 -0.034 0.000 0.861 208 R HN 0.433 nan 8.270 nan 0.000 0.440 209 S N 0.799 116.433 115.700 -0.111 0.000 2.493 209 S HA -0.069 4.401 4.470 -0.000 0.000 0.243 209 S C 1.800 176.282 174.600 -0.198 0.000 0.991 209 S CA 0.822 58.922 58.200 -0.167 0.000 0.957 209 S CB -0.303 62.755 63.200 -0.236 0.000 0.756 209 S HN 0.278 nan 8.310 nan 0.000 0.521 210 L N 0.645 121.750 121.223 -0.197 0.000 2.492 210 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 210 L C 0.464 177.280 176.870 -0.090 0.000 1.132 210 L CA 0.150 54.892 54.840 -0.164 0.000 0.850 210 L CB -0.453 41.515 42.059 -0.152 0.000 0.966 210 L HN 0.279 nan 8.230 nan 0.000 0.454 211 D N 0.000 120.360 120.400 -0.066 0.000 6.856 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 211 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 211 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683