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 1w8d_1_B DATA FIRST_RESID 35 DATA SEQUENCE NTEALQSKFF SPLQKAXLPP NSFQGKVAFI TGGGTGLGKG XTTLLSSLGA DATA SEQUENCE QCVIASRKXD VLKATAEQIS SQTGNKVHAI QCDVRDPDXV QNTVSELIKV DATA SEQUENCE AGHPNIVINN AAGNFISPTE RLSPNAWKTI TDIVLNGTAF VTLEIGKQLI DATA SEQUENCE KAQKGAAFLS ITTIYAETGS GFVVPSASAK AGVEAXSKSL AAEWGKYGXR DATA SEQUENCE FNVIQPGPIK XXXXXXXXXX XXXXEKEXIG RIPCGRLGTV EELANLAAFL DATA SEQUENCE CSDYASWING AVIKFDGGEE VLISGEFNDL RKVTKEQWDT IEELI 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.538 175.510 0.047 0.000 1.280 35 N CA 0.000 53.072 53.050 0.037 0.000 0.885 35 N CB 0.000 38.506 38.487 0.032 0.000 1.341 36 T N 0.135 114.720 114.554 0.051 0.000 2.597 36 T HA -0.202 4.169 4.350 0.034 0.000 0.267 36 T C 0.998 175.741 174.700 0.072 0.000 1.053 36 T CA 2.437 64.576 62.100 0.065 0.000 1.165 36 T CB -0.539 68.369 68.868 0.066 0.000 0.863 36 T HN 0.647 nan 8.240 nan 0.000 0.427 37 E N 0.729 120.965 120.200 0.059 0.000 2.160 37 E HA -0.032 4.339 4.350 0.034 0.000 0.195 37 E C 2.243 178.873 176.600 0.049 0.000 0.991 37 E CA 1.146 57.581 56.400 0.057 0.000 0.810 37 E CB -0.271 29.454 29.700 0.041 0.000 0.742 37 E HN 0.534 nan 8.360 nan 0.000 0.466 38 A N -0.047 122.796 122.820 0.039 0.000 1.935 38 A HA 0.022 4.363 4.320 0.034 0.000 0.214 38 A C 2.065 179.664 177.584 0.026 0.000 1.178 38 A CA 0.416 52.465 52.037 0.020 0.000 0.640 38 A CB -0.318 18.691 19.000 0.014 0.000 0.825 38 A HN 0.147 nan 8.150 nan 0.000 0.447 39 L N -0.624 120.644 121.223 0.075 0.000 2.017 39 L HA -0.267 4.094 4.340 0.034 0.000 0.208 39 L C 2.899 179.823 176.870 0.091 0.000 1.073 39 L CA 1.707 56.641 54.840 0.156 0.000 0.745 39 L CB -0.521 41.607 42.059 0.115 0.000 0.894 39 L HN 0.458 nan 8.230 nan 0.000 0.432 40 Q N -1.046 118.801 119.800 0.079 0.000 2.061 40 Q HA -0.246 4.115 4.340 0.034 0.000 0.204 40 Q C 2.461 178.527 176.000 0.110 0.000 0.984 40 Q CA 1.987 57.885 55.803 0.159 0.000 0.846 40 Q CB -0.236 28.648 28.738 0.243 0.000 0.902 40 Q HN 0.390 nan 8.270 nan 0.000 0.421 41 S N 0.396 116.127 115.700 0.051 0.000 2.359 41 S HA -0.230 4.261 4.470 0.034 0.000 0.224 41 S C 1.885 176.432 174.600 -0.089 0.000 1.035 41 S CA 1.641 59.844 58.200 0.004 0.000 1.018 41 S CB -0.086 63.107 63.200 -0.012 0.000 0.876 41 S HN 0.261 nan 8.310 nan 0.000 0.448 42 K N -1.037 119.242 120.400 -0.201 0.000 2.062 42 K HA 0.013 4.353 4.320 0.034 0.000 0.205 42 K C 1.220 177.430 176.600 -0.650 0.000 1.051 42 K CA 1.403 57.399 56.287 -0.484 0.000 0.941 42 K CB -0.154 31.901 32.500 -0.741 0.000 0.719 42 K HN 0.491 nan 8.250 nan 0.000 0.440 43 F N -1.211 118.561 119.950 -0.296 0.000 2.721 43 F HA 0.195 4.742 4.527 0.033 0.000 0.301 43 F C 0.612 176.175 175.800 -0.394 0.000 1.096 43 F CA -0.102 57.653 58.000 -0.408 0.000 1.308 43 F CB 0.561 39.228 39.000 -0.556 0.000 1.086 43 F HN -0.101 nan 8.300 nan 0.000 0.587 44 F N -1.149 118.862 119.950 0.101 0.000 2.735 44 F HA 0.233 4.784 4.527 0.041 0.000 0.304 44 F C 1.078 176.887 175.800 0.014 0.000 1.119 44 F CA -0.601 57.431 58.000 0.053 0.000 1.280 44 F CB 0.191 39.216 39.000 0.041 0.000 0.994 44 F HN -0.308 nan 8.300 nan 0.000 0.520 45 S N 3.422 119.188 115.700 0.110 0.000 2.546 45 S HA 0.107 4.598 4.470 0.034 0.000 0.290 45 S C -1.892 172.750 174.600 0.071 0.000 1.290 45 S CA -1.218 57.016 58.200 0.056 0.000 1.069 45 S CB 0.252 63.444 63.200 -0.013 0.000 0.846 45 S HN 0.023 nan 8.310 nan 0.000 0.495 46 P HA 0.155 nan 4.420 nan 0.000 0.271 46 P C -0.925 176.408 177.300 0.055 0.000 1.216 46 P CA -0.247 62.895 63.100 0.070 0.000 0.776 46 P CB 0.392 32.131 31.700 0.065 0.000 0.881 47 L N 3.532 124.792 121.223 0.061 0.000 2.313 47 L HA 0.212 4.573 4.340 0.034 0.000 0.273 47 L C 1.006 177.905 176.870 0.048 0.000 1.028 47 L CA -0.164 54.703 54.840 0.045 0.000 0.871 47 L CB 0.625 42.707 42.059 0.039 0.000 1.242 47 L HN 0.367 nan 8.230 nan 0.000 0.434 48 Q N 3.156 122.980 119.800 0.040 0.000 2.228 48 Q HA 0.057 4.418 4.340 0.034 0.000 0.211 48 Q C 0.015 176.034 176.000 0.032 0.000 0.890 48 Q CA 0.077 55.904 55.803 0.041 0.000 0.953 48 Q CB 0.320 29.080 28.738 0.037 0.000 1.053 48 Q HN 0.428 nan 8.270 nan 0.000 0.471 49 K N -0.733 119.685 120.400 0.030 0.000 2.166 49 K HA 0.672 5.013 4.320 0.034 0.000 0.245 49 K C -0.232 176.387 176.600 0.032 0.000 0.967 49 K CA -0.525 55.778 56.287 0.027 0.000 0.863 49 K CB 1.396 33.908 32.500 0.021 0.000 1.107 49 K HN -0.071 nan 8.250 nan 0.000 0.436 53 P HA 0.261 nan 4.420 nan 0.000 0.265 53 P C -2.512 174.821 177.300 0.055 0.000 1.193 53 P CA -0.764 62.366 63.100 0.051 0.000 0.765 53 P CB -0.187 31.556 31.700 0.072 0.000 0.823 54 P HA -0.089 nan 4.420 nan 0.000 0.261 54 P C -0.110 177.219 177.300 0.048 0.000 1.173 54 P CA 0.731 63.861 63.100 0.051 0.000 0.760 54 P CB -0.182 31.540 31.700 0.037 0.000 0.783 55 N N 0.024 118.762 118.700 0.063 0.000 2.741 55 N HA -0.199 4.561 4.740 0.034 0.000 0.250 55 N C 0.699 176.228 175.510 0.032 0.000 1.115 55 N CA 1.016 54.101 53.050 0.059 0.000 0.724 55 N CB -1.494 37.017 38.487 0.041 0.000 1.090 55 N HN 0.468 nan 8.380 nan 0.000 0.558 56 S N -1.583 114.121 115.700 0.006 0.000 2.461 56 S HA 0.001 4.492 4.470 0.034 0.000 0.228 56 S C 0.959 175.402 174.600 -0.263 0.000 1.005 56 S CA 0.422 58.546 58.200 -0.127 0.000 0.942 56 S CB -0.120 62.992 63.200 -0.148 0.000 0.776 56 S HN 0.393 nan 8.310 nan 0.000 0.514 57 F N 2.839 122.809 119.950 0.034 0.000 2.660 57 F HA 0.280 4.827 4.527 0.034 0.000 0.297 57 F C 0.989 176.794 175.800 0.007 0.000 1.132 57 F CA -0.932 57.078 58.000 0.016 0.000 1.372 57 F CB -0.059 38.953 39.000 0.019 0.000 1.003 57 F HN 0.321 nan 8.300 nan 0.000 0.524 58 Q N -0.034 119.836 119.800 0.116 0.000 2.313 58 Q HA 0.416 4.777 4.340 0.034 0.000 0.266 58 Q C 1.001 177.034 176.000 0.056 0.000 0.989 58 Q CA 0.476 56.325 55.803 0.077 0.000 0.890 58 Q CB 1.142 29.906 28.738 0.044 0.000 1.200 58 Q HN 0.390 nan 8.270 nan 0.000 0.396 59 G N 2.023 110.855 108.800 0.053 0.000 2.157 59 G HA2 -0.209 3.772 3.960 0.034 0.000 0.248 59 G HA3 -0.209 3.772 3.960 0.034 0.000 0.248 59 G C -0.350 174.580 174.900 0.051 0.000 0.979 59 G CA 0.019 45.142 45.100 0.039 0.000 0.650 59 G HN 0.530 nan 8.290 nan 0.000 0.529 60 K N 0.378 120.828 120.400 0.083 0.000 2.182 60 K HA 0.681 5.022 4.320 0.034 0.000 0.262 60 K C 0.087 176.722 176.600 0.057 0.000 0.957 60 K CA -0.513 55.831 56.287 0.094 0.000 0.842 60 K CB 2.659 35.278 32.500 0.199 0.000 1.099 60 K HN 0.757 nan 8.250 nan 0.000 0.438 61 V N -0.509 119.424 119.914 0.032 0.000 2.459 61 V HA 0.827 4.968 4.120 0.034 0.000 0.295 61 V C -0.772 175.318 176.094 -0.007 0.000 1.029 61 V CA -0.565 61.742 62.300 0.011 0.000 0.874 61 V CB 1.354 33.180 31.823 0.006 0.000 0.985 61 V HN 0.798 nan 8.190 nan 0.000 0.438 62 A N 5.824 128.634 122.820 -0.017 0.000 2.343 62 A HA 0.844 5.185 4.320 0.034 0.000 0.316 62 A C -1.212 176.396 177.584 0.041 0.000 1.104 62 A CA -0.512 51.500 52.037 -0.041 0.000 0.768 62 A CB 1.267 20.190 19.000 -0.130 0.000 1.213 62 A HN 1.288 nan 8.150 nan 0.000 0.456 63 F N 3.008 122.881 119.950 -0.128 0.000 2.426 63 F HA 0.731 5.279 4.527 0.035 0.000 0.348 63 F C -1.058 174.683 175.800 -0.098 0.000 1.124 63 F CA -1.149 56.792 58.000 -0.098 0.000 1.008 63 F CB 1.151 40.093 39.000 -0.097 0.000 1.139 63 F HN 0.364 nan 8.300 nan 0.000 0.452 64 I N 4.911 125.118 120.570 -0.606 0.000 2.447 64 I HA 0.292 4.483 4.170 0.034 0.000 0.287 64 I C -0.153 175.579 176.117 -0.642 0.000 1.023 64 I CA -0.555 60.454 61.300 -0.485 0.000 1.083 64 I CB 2.009 39.846 38.000 -0.271 0.000 1.245 64 I HN 0.634 nan 8.210 nan 0.000 0.434 65 T N 1.574 115.825 114.554 -0.505 0.000 2.897 65 T HA 0.530 4.901 4.350 0.034 0.000 0.294 65 T C 1.125 175.708 174.700 -0.196 0.000 1.004 65 T CA 0.010 61.911 62.100 -0.332 0.000 1.106 65 T CB 1.341 70.113 68.868 -0.160 0.000 0.949 65 T HN 1.243 nan 8.240 nan 0.000 0.520 66 G N 1.531 110.243 108.800 -0.145 0.000 2.168 66 G HA2 -0.203 3.777 3.960 0.034 0.000 0.257 66 G HA3 -0.203 3.777 3.960 0.034 0.000 0.257 66 G C 0.946 175.780 174.900 -0.109 0.000 0.997 66 G CA 0.185 45.223 45.100 -0.103 0.000 0.708 66 G HN 1.462 nan 8.290 nan 0.000 0.520 67 G N -0.108 108.605 108.800 -0.144 0.000 2.776 67 G HA2 0.342 4.323 3.960 0.034 0.000 0.209 67 G HA3 0.342 4.323 3.960 0.034 0.000 0.209 67 G C 1.403 176.245 174.900 -0.096 0.000 1.145 67 G CA 1.217 46.237 45.100 -0.134 0.000 0.791 67 G HN 1.203 nan 8.290 nan 0.000 0.530 68 G N -0.171 108.582 108.800 -0.080 0.000 2.539 68 G HA2 0.254 4.235 3.960 0.034 0.000 0.215 68 G HA3 0.254 4.235 3.960 0.034 0.000 0.215 68 G C 0.920 175.793 174.900 -0.046 0.000 1.141 68 G CA 1.151 46.216 45.100 -0.059 0.000 0.806 68 G HN 0.627 nan 8.290 nan 0.000 0.533 69 T N -3.699 110.828 114.554 -0.045 0.000 2.926 69 T HA 0.601 4.972 4.350 0.034 0.000 0.289 69 T C 1.154 175.833 174.700 -0.035 0.000 1.054 69 T CA 0.492 62.572 62.100 -0.034 0.000 1.015 69 T CB 1.888 70.740 68.868 -0.026 0.000 1.167 69 T HN 1.280 nan 8.240 nan 0.000 0.526 70 G N 1.075 109.860 108.800 -0.024 0.000 2.685 70 G HA2 -0.302 3.679 3.960 0.034 0.000 0.329 70 G HA3 -0.302 3.679 3.960 0.034 0.000 0.329 70 G C 0.696 175.580 174.900 -0.026 0.000 1.271 70 G CA 0.753 45.842 45.100 -0.019 0.000 1.003 70 G HN 0.894 nan 8.290 nan 0.000 0.549 71 L N 2.093 123.298 121.223 -0.029 0.000 2.056 71 L HA 0.191 4.551 4.340 0.034 0.000 0.207 71 L C 3.312 180.145 176.870 -0.060 0.000 1.078 71 L CA 2.808 57.625 54.840 -0.039 0.000 0.749 71 L CB -1.193 40.844 42.059 -0.036 0.000 0.901 71 L HN 0.742 nan 8.230 nan 0.000 0.433 72 G N -1.034 107.725 108.800 -0.067 0.000 2.422 72 G HA2 -0.287 3.694 3.960 0.034 0.000 0.218 72 G HA3 -0.287 3.694 3.960 0.034 0.000 0.218 72 G C 1.727 176.576 174.900 -0.086 0.000 1.146 72 G CA 0.781 45.828 45.100 -0.088 0.000 0.769 72 G HN 0.336 nan 8.290 nan 0.000 0.547 73 K N 0.716 121.076 120.400 -0.067 0.000 2.009 73 K HA -0.013 4.328 4.320 0.034 0.000 0.210 73 K C 1.806 178.373 176.600 -0.054 0.000 1.049 73 K CA 0.882 57.135 56.287 -0.058 0.000 0.929 73 K CB -0.780 31.695 32.500 -0.042 0.000 0.714 73 K HN 0.254 nan 8.250 nan 0.000 0.440 77 T N 3.156 117.676 114.554 -0.056 0.000 2.607 77 T HA -0.098 4.273 4.350 0.034 0.000 0.267 77 T C 1.839 176.521 174.700 -0.030 0.000 1.049 77 T CA 1.856 63.935 62.100 -0.035 0.000 1.162 77 T CB -0.447 68.406 68.868 -0.025 0.000 0.863 77 T HN 0.126 nan 8.240 nan 0.000 0.424 78 L N 0.578 121.779 121.223 -0.035 0.000 2.046 78 L HA 0.028 4.389 4.340 0.034 0.000 0.208 78 L C 2.286 179.138 176.870 -0.030 0.000 1.077 78 L CA 1.491 56.321 54.840 -0.017 0.000 0.747 78 L CB -0.529 41.522 42.059 -0.014 0.000 0.896 78 L HN 0.257 nan 8.230 nan 0.000 0.432 79 L N -1.614 119.539 121.223 -0.116 0.000 2.083 79 L HA -0.209 4.152 4.340 0.034 0.000 0.209 79 L C 2.680 179.502 176.870 -0.080 0.000 1.083 79 L CA 1.443 56.156 54.840 -0.211 0.000 0.752 79 L CB -0.707 41.149 42.059 -0.338 0.000 0.899 79 L HN 0.320 nan 8.230 nan 0.000 0.433 80 S N -0.286 115.383 115.700 -0.051 0.000 2.345 80 S HA -0.195 4.295 4.470 0.034 0.000 0.220 80 S C 2.256 176.868 174.600 0.020 0.000 1.031 80 S CA 1.606 59.799 58.200 -0.012 0.000 0.996 80 S CB -0.236 62.955 63.200 -0.016 0.000 0.882 80 S HN 0.587 nan 8.310 nan 0.000 0.445 81 S N 0.899 116.611 115.700 0.020 0.000 2.440 81 S HA -0.005 4.486 4.470 0.034 0.000 0.240 81 S C 1.494 176.135 174.600 0.068 0.000 1.014 81 S CA 1.031 59.253 58.200 0.037 0.000 0.980 81 S CB -0.553 62.665 63.200 0.031 0.000 0.775 81 S HN 0.575 nan 8.310 nan 0.000 0.499 82 L N 0.223 121.507 121.223 0.102 0.000 2.640 82 L HA 0.370 4.731 4.340 0.034 0.000 0.230 82 L C 1.804 178.786 176.870 0.187 0.000 1.123 82 L CA 0.408 55.355 54.840 0.178 0.000 0.900 82 L CB -0.133 42.130 42.059 0.340 0.000 1.146 82 L HN 0.633 nan 8.230 nan 0.000 0.484 83 G N 0.010 108.886 108.800 0.126 0.000 2.184 83 G HA2 -0.211 3.770 3.960 0.034 0.000 0.206 83 G HA3 -0.211 3.770 3.960 0.034 0.000 0.206 83 G C 0.420 175.384 174.900 0.106 0.000 0.995 83 G CA -0.100 45.065 45.100 0.108 0.000 0.651 83 G HN 0.409 nan 8.290 nan 0.000 0.511 84 A N 0.178 123.063 122.820 0.108 0.000 2.407 84 A HA 0.620 4.961 4.320 0.034 0.000 0.248 84 A C 0.539 178.137 177.584 0.024 0.000 1.082 84 A CA 0.351 52.424 52.037 0.060 0.000 0.785 84 A CB 0.197 19.175 19.000 -0.035 0.000 1.020 84 A HN 0.563 nan 8.150 nan 0.000 0.489 85 Q N 1.073 120.887 119.800 0.023 0.000 2.361 85 Q HA 0.345 4.706 4.340 0.034 0.000 0.250 85 Q C -0.896 175.110 176.000 0.011 0.000 1.023 85 Q CA -0.258 55.556 55.803 0.018 0.000 0.915 85 Q CB 0.668 29.416 28.738 0.017 0.000 1.238 85 Q HN 0.640 nan 8.270 nan 0.000 0.451 86 C N 2.381 121.685 119.300 0.006 0.000 2.405 86 C HA 0.610 5.090 4.460 0.034 0.000 0.365 86 C C 0.305 175.322 174.990 0.046 0.000 1.233 86 C CA -0.764 58.253 59.018 -0.001 0.000 2.230 86 C CB 0.574 28.291 27.740 -0.039 0.000 2.443 86 C HN 0.570 nan 8.230 nan 0.000 0.556 87 V N 4.411 124.367 119.914 0.070 0.000 2.483 87 V HA 0.457 4.597 4.120 0.034 0.000 0.297 87 V C -0.058 176.045 176.094 0.014 0.000 1.027 87 V CA -0.194 62.188 62.300 0.136 0.000 0.855 87 V CB 1.211 33.194 31.823 0.266 0.000 0.995 87 V HN 0.793 nan 8.190 nan 0.000 0.424 88 I N 2.125 122.673 120.570 -0.036 0.000 2.460 88 I HA 1.022 5.213 4.170 0.034 0.000 0.298 88 I C -0.090 175.948 176.117 -0.132 0.000 0.989 88 I CA -0.591 60.610 61.300 -0.164 0.000 1.173 88 I CB 1.981 39.908 38.000 -0.121 0.000 1.338 88 I HN 0.606 nan 8.210 nan 0.000 0.456 89 A N 4.155 126.831 122.820 -0.240 0.000 2.427 89 A HA 0.836 5.176 4.320 0.034 0.000 0.298 89 A C -0.499 177.027 177.584 -0.095 0.000 1.036 89 A CA -0.016 51.957 52.037 -0.107 0.000 0.701 89 A CB 1.562 20.559 19.000 -0.005 0.000 1.250 89 A HN 1.153 nan 8.150 nan 0.000 0.412 90 S N 1.762 117.444 115.700 -0.030 0.000 2.655 90 S HA 0.507 4.998 4.470 0.034 0.000 0.266 90 S C 0.433 175.035 174.600 0.003 0.000 1.149 90 S CA -0.448 57.739 58.200 -0.022 0.000 0.818 90 S CB 0.608 63.782 63.200 -0.044 0.000 1.130 90 S HN 0.682 nan 8.310 nan 0.000 0.476 91 R N 0.713 121.215 120.500 0.005 0.000 2.055 91 R HA 0.178 4.539 4.340 0.034 0.000 0.228 91 R C 0.483 176.787 176.300 0.008 0.000 1.143 91 R CA 1.060 57.169 56.100 0.014 0.000 0.945 91 R CB -0.421 29.889 30.300 0.016 0.000 0.841 91 R HN 0.547 nan 8.270 nan 0.000 0.429 95 V N 2.140 122.043 119.914 -0.018 0.000 2.515 95 V HA -0.106 4.034 4.120 0.034 0.000 0.250 95 V C 2.578 178.654 176.094 -0.029 0.000 1.058 95 V CA 1.122 63.409 62.300 -0.021 0.000 1.064 95 V CB -0.246 31.567 31.823 -0.018 0.000 0.675 95 V HN 0.099 nan 8.190 nan 0.000 0.461 96 L N 0.098 121.301 121.223 -0.033 0.000 2.027 96 L HA -0.114 4.247 4.340 0.034 0.000 0.206 96 L C 2.448 179.286 176.870 -0.052 0.000 1.074 96 L CA 2.015 56.829 54.840 -0.044 0.000 0.745 96 L CB -0.618 41.415 42.059 -0.044 0.000 0.898 96 L HN 0.195 nan 8.230 nan 0.000 0.433 97 K N -1.212 119.157 120.400 -0.052 0.000 2.057 97 K HA -0.076 4.265 4.320 0.034 0.000 0.206 97 K C 2.060 178.632 176.600 -0.047 0.000 1.050 97 K CA 1.223 57.473 56.287 -0.061 0.000 0.935 97 K CB -0.312 32.154 32.500 -0.057 0.000 0.715 97 K HN 0.371 nan 8.250 nan 0.000 0.439 98 A N 0.155 122.954 122.820 -0.035 0.000 1.859 98 A HA -0.236 4.104 4.320 0.034 0.000 0.217 98 A C 2.277 179.844 177.584 -0.028 0.000 1.198 98 A CA 2.512 54.533 52.037 -0.027 0.000 0.629 98 A CB -1.371 17.616 19.000 -0.022 0.000 0.830 98 A HN 0.384 nan 8.150 nan 0.000 0.446 99 T N 0.074 114.610 114.554 -0.031 0.000 2.635 99 T HA -0.104 4.267 4.350 0.034 0.000 0.267 99 T C 2.161 176.840 174.700 -0.035 0.000 1.040 99 T CA 2.022 64.103 62.100 -0.032 0.000 1.156 99 T CB -0.525 68.320 68.868 -0.037 0.000 0.863 99 T HN 0.647 nan 8.240 nan 0.000 0.430 100 A N 0.895 123.689 122.820 -0.043 0.000 2.019 100 A HA -0.114 4.227 4.320 0.034 0.000 0.219 100 A C 2.142 179.705 177.584 -0.034 0.000 1.164 100 A CA 1.702 53.713 52.037 -0.043 0.000 0.644 100 A CB -0.427 18.535 19.000 -0.064 0.000 0.805 100 A HN 0.597 nan 8.150 nan 0.000 0.449 101 E N -1.019 119.161 120.200 -0.033 0.000 2.051 101 E HA -0.163 4.208 4.350 0.034 0.000 0.189 101 E C 2.254 178.845 176.600 -0.016 0.000 0.979 101 E CA 0.845 57.230 56.400 -0.023 0.000 0.803 101 E CB -0.202 29.483 29.700 -0.024 0.000 0.761 101 E HN 0.661 nan 8.360 nan 0.000 0.451 102 Q N 0.569 120.359 119.800 -0.017 0.000 2.152 102 Q HA -0.213 4.148 4.340 0.034 0.000 0.206 102 Q C 2.055 178.048 176.000 -0.011 0.000 0.985 102 Q CA 1.293 57.088 55.803 -0.013 0.000 0.863 102 Q CB 0.014 28.743 28.738 -0.015 0.000 0.904 102 Q HN 0.357 nan 8.270 nan 0.000 0.422 103 I N -0.466 120.096 120.570 -0.014 0.000 2.400 103 I HA -0.158 4.033 4.170 0.034 0.000 0.248 103 I C 2.230 178.343 176.117 -0.006 0.000 1.109 103 I CA 0.494 61.786 61.300 -0.012 0.000 1.425 103 I CB -0.059 37.929 38.000 -0.019 0.000 1.094 103 I HN 0.025 nan 8.210 nan 0.000 0.425 104 S N 0.693 116.390 115.700 -0.006 0.000 2.399 104 S HA -0.159 4.332 4.470 0.034 0.000 0.231 104 S C 2.139 176.741 174.600 0.003 0.000 1.022 104 S CA 1.677 59.877 58.200 0.001 0.000 0.983 104 S CB -0.290 62.911 63.200 0.002 0.000 0.803 104 S HN 0.608 nan 8.310 nan 0.000 0.480 105 S N 0.861 116.561 115.700 -0.000 0.000 2.436 105 S HA 0.018 4.508 4.470 0.034 0.000 0.228 105 S C 1.815 176.417 174.600 0.003 0.000 1.014 105 S CA 0.419 58.619 58.200 0.001 0.000 0.950 105 S CB -0.235 62.965 63.200 -0.001 0.000 0.784 105 S HN 0.476 nan 8.310 nan 0.000 0.504 106 Q N 0.937 120.738 119.800 0.002 0.000 2.096 106 Q HA -0.060 4.301 4.340 0.034 0.000 0.197 106 Q C 2.186 178.190 176.000 0.007 0.000 0.964 106 Q CA 1.791 57.596 55.803 0.003 0.000 0.838 106 Q CB -0.116 28.623 28.738 0.001 0.000 0.906 106 Q HN 0.861 nan 8.270 nan 0.000 0.444 107 T N -4.885 109.674 114.554 0.008 0.000 3.037 107 T HA 0.300 4.670 4.350 0.034 0.000 0.252 107 T C 1.351 176.060 174.700 0.015 0.000 1.073 107 T CA 0.906 63.014 62.100 0.013 0.000 1.091 107 T CB 0.854 69.730 68.868 0.013 0.000 0.935 107 T HN 0.467 nan 8.240 nan 0.000 0.488 108 G N 2.161 110.968 108.800 0.012 0.000 2.454 108 G HA2 -0.259 3.722 3.960 0.034 0.000 0.225 108 G HA3 -0.259 3.722 3.960 0.034 0.000 0.225 108 G C 0.120 175.029 174.900 0.016 0.000 1.138 108 G CA -0.081 45.027 45.100 0.014 0.000 0.667 108 G HN 0.646 nan 8.290 nan 0.000 0.512 109 N N 1.412 120.123 118.700 0.018 0.000 2.479 109 N HA 0.379 5.140 4.740 0.034 0.000 0.257 109 N C 0.196 175.718 175.510 0.021 0.000 1.232 109 N CA 0.136 53.198 53.050 0.021 0.000 0.920 109 N CB 1.205 39.706 38.487 0.025 0.000 1.105 109 N HN 0.431 nan 8.380 nan 0.000 0.444 110 K N 0.932 121.348 120.400 0.027 0.000 2.322 110 K HA 0.207 4.548 4.320 0.034 0.000 0.283 110 K C -1.186 175.440 176.600 0.043 0.000 1.042 110 K CA -0.255 56.054 56.287 0.038 0.000 0.958 110 K CB 0.450 32.980 32.500 0.051 0.000 0.984 110 K HN 0.226 nan 8.250 nan 0.000 0.473 111 V N 5.630 125.567 119.914 0.039 0.000 2.350 111 V HA 0.206 4.347 4.120 0.034 0.000 0.285 111 V C -0.128 176.003 176.094 0.061 0.000 1.014 111 V CA -0.889 61.433 62.300 0.037 0.000 0.831 111 V CB 0.909 32.732 31.823 -0.000 0.000 1.000 111 V HN 0.763 nan 8.190 nan 0.000 0.433 112 H N 3.201 122.271 119.070 -0.000 0.000 2.487 112 H HA 0.702 5.278 4.556 0.034 0.000 0.333 112 H C -0.192 175.142 175.328 0.009 0.000 1.114 112 H CA -0.082 55.970 56.048 0.008 0.000 1.310 112 H CB 1.994 31.767 29.762 0.018 0.000 1.462 112 H HN 0.764 nan 8.280 nan 0.000 0.516 113 A N 5.543 128.203 122.820 -0.266 0.000 2.330 113 A HA 0.569 4.909 4.320 0.034 0.000 0.327 113 A C -0.665 176.895 177.584 -0.040 0.000 1.155 113 A CA -0.651 51.316 52.037 -0.116 0.000 0.803 113 A CB 0.595 19.514 19.000 -0.136 0.000 1.208 113 A HN 0.668 nan 8.150 nan 0.000 0.477 114 I N 1.598 122.209 120.570 0.068 0.000 2.478 114 I HA 0.235 4.425 4.170 0.034 0.000 0.287 114 I C -0.028 176.135 176.117 0.076 0.000 1.042 114 I CA -0.370 60.997 61.300 0.111 0.000 1.067 114 I CB 2.075 40.195 38.000 0.200 0.000 1.233 114 I HN 0.819 nan 8.210 nan 0.000 0.431 115 Q N 5.083 124.914 119.800 0.051 0.000 2.289 115 Q HA 0.289 4.650 4.340 0.034 0.000 0.273 115 Q C -1.167 174.870 176.000 0.063 0.000 1.029 115 Q CA 0.267 56.095 55.803 0.041 0.000 0.896 115 Q CB 1.063 29.818 28.738 0.027 0.000 1.182 115 Q HN 0.755 nan 8.270 nan 0.000 0.385 116 C N 4.417 123.755 119.300 0.064 0.000 2.931 116 C HA 0.305 4.786 4.460 0.034 0.000 0.370 116 C C -1.566 173.467 174.990 0.073 0.000 1.071 116 C CA -0.842 58.227 59.018 0.085 0.000 1.266 116 C CB 1.728 29.551 27.740 0.139 0.000 1.691 116 C HN 0.933 nan 8.230 nan 0.000 0.511 117 D N 2.899 123.343 120.400 0.074 0.000 2.317 117 D HA 0.270 4.930 4.640 0.034 0.000 0.234 117 D C 1.227 177.594 176.300 0.111 0.000 1.112 117 D CA -0.121 53.924 54.000 0.076 0.000 0.840 117 D CB 1.897 42.736 40.800 0.065 0.000 1.078 117 D HN 0.617 nan 8.370 nan 0.000 0.486 118 V N 3.509 123.494 119.914 0.118 0.000 2.809 118 V HA -0.114 4.026 4.120 0.034 0.000 0.256 118 V C 1.951 178.193 176.094 0.246 0.000 1.080 118 V CA 1.159 63.561 62.300 0.170 0.000 1.102 118 V CB -0.779 31.123 31.823 0.131 0.000 0.705 118 V HN 0.603 nan 8.190 nan 0.000 0.475 119 R N 0.839 121.458 120.500 0.198 0.000 2.323 119 R HA 0.053 4.414 4.340 0.034 0.000 0.198 119 R C 0.305 176.791 176.300 0.310 0.000 0.988 119 R CA 0.847 57.113 56.100 0.276 0.000 1.041 119 R CB -0.423 29.972 30.300 0.159 0.000 0.926 119 R HN 0.516 nan 8.270 nan 0.000 0.476 120 D N 1.795 122.311 120.400 0.192 0.000 2.454 120 D HA 0.202 4.862 4.640 0.034 0.000 0.225 120 D C -1.845 174.448 176.300 -0.011 0.000 1.081 120 D CA -2.695 51.349 54.000 0.073 0.000 0.864 120 D CB 1.984 42.817 40.800 0.054 0.000 1.040 120 D HN -0.090 nan 8.370 nan 0.000 0.517 121 P HA -0.051 nan 4.420 nan 0.000 0.220 121 P C 0.089 177.293 177.300 -0.160 0.000 1.148 121 P CA 0.591 63.472 63.100 -0.364 0.000 0.803 121 P CB 0.398 31.671 31.700 -0.712 0.000 0.782 125 Q N 0.918 120.713 119.800 -0.007 0.000 2.084 125 Q HA -0.204 4.157 4.340 0.034 0.000 0.202 125 Q C 1.749 177.731 176.000 -0.029 0.000 0.978 125 Q CA 2.492 58.280 55.803 -0.024 0.000 0.844 125 Q CB -0.042 28.676 28.738 -0.035 0.000 0.898 125 Q HN 0.818 nan 8.270 nan 0.000 0.426 126 N N -1.140 117.549 118.700 -0.017 0.000 2.216 126 N HA -0.093 4.668 4.740 0.034 0.000 0.183 126 N C 1.656 177.157 175.510 -0.015 0.000 1.017 126 N CA 1.359 54.400 53.050 -0.015 0.000 0.861 126 N CB 0.042 38.528 38.487 -0.001 0.000 0.986 126 N HN 0.130 nan 8.380 nan 0.000 0.428 127 T N 0.774 115.330 114.554 0.003 0.000 2.708 127 T HA -0.096 4.275 4.350 0.034 0.000 0.266 127 T C 2.165 176.810 174.700 -0.093 0.000 1.037 127 T CA 0.859 62.969 62.100 0.016 0.000 1.146 127 T CB -0.284 68.644 68.868 0.100 0.000 0.865 127 T HN -0.015 nan 8.240 nan 0.000 0.435 128 V N 1.190 121.010 119.914 -0.155 0.000 2.295 128 V HA -0.185 3.956 4.120 0.034 0.000 0.246 128 V C 2.709 178.692 176.094 -0.185 0.000 1.049 128 V CA 2.045 64.195 62.300 -0.251 0.000 1.024 128 V CB -0.898 30.816 31.823 -0.182 0.000 0.648 128 V HN 0.507 nan 8.190 nan 0.000 0.447 129 S N -0.614 115.016 115.700 -0.118 0.000 2.365 129 S HA -0.318 4.172 4.470 0.034 0.000 0.225 129 S C 2.112 176.646 174.600 -0.110 0.000 1.039 129 S CA 2.341 60.479 58.200 -0.103 0.000 1.033 129 S CB -0.302 62.858 63.200 -0.067 0.000 0.887 129 S HN 0.749 nan 8.310 nan 0.000 0.447 130 E N 0.050 120.200 120.200 -0.084 0.000 2.106 130 E HA -0.152 4.218 4.350 0.034 0.000 0.192 130 E C 2.149 178.683 176.600 -0.110 0.000 0.984 130 E CA 1.242 57.597 56.400 -0.074 0.000 0.806 130 E CB -0.336 29.355 29.700 -0.015 0.000 0.750 130 E HN 0.541 nan 8.360 nan 0.000 0.458 131 L N 0.867 122.016 121.223 -0.123 0.000 2.013 131 L HA -0.188 4.172 4.340 0.034 0.000 0.212 131 L C 2.057 178.817 176.870 -0.183 0.000 1.073 131 L CA 1.849 56.604 54.840 -0.142 0.000 0.753 131 L CB -0.380 41.518 42.059 -0.268 0.000 0.890 131 L HN 0.227 nan 8.230 nan 0.000 0.432 132 I N -0.805 119.624 120.570 -0.235 0.000 2.546 132 I HA -0.209 3.982 4.170 0.034 0.000 0.255 132 I C 2.464 178.437 176.117 -0.239 0.000 1.163 132 I CA 1.110 62.221 61.300 -0.316 0.000 1.457 132 I CB -0.284 37.446 38.000 -0.450 0.000 1.092 132 I HN 0.280 nan 8.210 nan 0.000 0.434 133 K N 0.124 120.415 120.400 -0.181 0.000 2.116 133 K HA -0.080 4.260 4.320 0.034 0.000 0.203 133 K C 1.995 178.509 176.600 -0.144 0.000 1.052 133 K CA 1.489 57.690 56.287 -0.143 0.000 0.952 133 K CB 0.135 32.568 32.500 -0.112 0.000 0.729 133 K HN 0.316 nan 8.250 nan 0.000 0.446 134 V N -3.264 116.540 119.914 -0.183 0.000 3.174 134 V HA 0.235 4.376 4.120 0.034 0.000 0.254 134 V C 1.439 177.427 176.094 -0.178 0.000 1.120 134 V CA 1.178 63.340 62.300 -0.231 0.000 1.114 134 V CB 0.624 32.166 31.823 -0.469 0.000 0.756 134 V HN 0.149 nan 8.190 nan 0.000 0.467 135 A N -0.496 122.238 122.820 -0.143 0.000 2.009 135 A HA 0.750 5.091 4.320 0.034 0.000 0.197 135 A C 1.390 178.924 177.584 -0.082 0.000 1.471 135 A CA 0.953 52.937 52.037 -0.090 0.000 0.973 135 A CB 0.392 19.357 19.000 -0.057 0.000 1.020 135 A HN 1.844 nan 8.150 nan 0.000 0.476 136 G N -1.284 107.439 108.800 -0.128 0.000 2.384 136 G HA2 0.105 4.086 3.960 0.034 0.000 0.668 136 G HA3 0.105 4.086 3.960 0.034 0.000 0.668 136 G C -0.914 173.876 174.900 -0.184 0.000 1.280 136 G CA -0.449 44.563 45.100 -0.147 0.000 0.992 136 G HN 0.655 nan 8.290 nan 0.000 0.512 137 H N 1.914 120.949 119.070 -0.058 0.000 2.964 137 H HA 0.385 4.962 4.556 0.034 0.000 0.328 137 H C -1.583 173.706 175.328 -0.063 0.000 1.030 137 H CA 0.530 56.537 56.048 -0.067 0.000 1.445 137 H CB 0.784 30.512 29.762 -0.057 0.000 1.449 137 H HN 0.437 nan 8.280 nan 0.000 0.581 138 P HA 0.039 nan 4.420 nan 0.000 0.275 138 P C -0.513 176.769 177.300 -0.030 0.000 1.227 138 P CA -0.266 62.819 63.100 -0.025 0.000 0.781 138 P CB 1.168 32.823 31.700 -0.075 0.000 0.906 139 N N 1.051 119.733 118.700 -0.030 0.000 2.415 139 N HA 0.171 4.932 4.740 0.034 0.000 0.174 139 N C 0.191 175.658 175.510 -0.072 0.000 1.048 139 N CA 0.289 53.325 53.050 -0.024 0.000 0.895 139 N CB 0.116 38.618 38.487 0.024 0.000 1.036 139 N HN 0.367 nan 8.380 nan 0.000 0.449 140 I N 0.887 121.392 120.570 -0.109 0.000 2.498 140 I HA 0.351 4.542 4.170 0.034 0.000 0.290 140 I C -1.193 174.788 176.117 -0.226 0.000 1.032 140 I CA -0.922 60.279 61.300 -0.164 0.000 1.073 140 I CB 2.621 40.538 38.000 -0.139 0.000 1.251 140 I HN -0.295 nan 8.210 nan 0.000 0.426 141 V N 7.270 126.961 119.914 -0.372 0.000 2.447 141 V HA 0.444 4.584 4.120 0.034 0.000 0.292 141 V C -0.236 175.739 176.094 -0.197 0.000 1.021 141 V CA -0.336 61.750 62.300 -0.357 0.000 0.850 141 V CB 1.739 32.997 31.823 -0.941 0.000 1.005 141 V HN 0.481 nan 8.190 nan 0.000 0.426 142 I N 4.593 125.102 120.570 -0.101 0.000 2.328 142 I HA 0.392 4.582 4.170 0.034 0.000 0.287 142 I C 0.018 176.108 176.117 -0.044 0.000 1.012 142 I CA -0.344 60.912 61.300 -0.074 0.000 1.195 142 I CB 1.170 39.101 38.000 -0.114 0.000 1.350 142 I HN 0.494 nan 8.210 nan 0.000 0.464 143 N N 5.513 124.232 118.700 0.032 0.000 2.439 143 N HA 0.079 4.840 4.740 0.034 0.000 0.243 143 N C 0.333 175.840 175.510 -0.005 0.000 1.088 143 N CA 0.176 53.252 53.050 0.044 0.000 0.940 143 N CB 0.949 39.508 38.487 0.120 0.000 1.180 143 N HN 0.643 nan 8.380 nan 0.000 0.505 144 N N 1.151 119.824 118.700 -0.045 0.000 2.266 144 N HA 0.077 4.838 4.740 0.034 0.000 0.217 144 N C -0.051 175.423 175.510 -0.060 0.000 1.211 144 N CA -0.275 52.739 53.050 -0.060 0.000 0.881 144 N CB 0.426 38.864 38.487 -0.082 0.000 1.153 144 N HN 0.359 nan 8.380 nan 0.000 0.489 145 A N 0.592 123.377 122.820 -0.059 0.000 2.540 145 A HA 0.578 4.919 4.320 0.034 0.000 0.239 145 A C 0.198 177.750 177.584 -0.052 0.000 1.061 145 A CA 0.523 52.528 52.037 -0.053 0.000 0.758 145 A CB -0.135 18.841 19.000 -0.040 0.000 0.991 145 A HN 0.507 nan 8.150 nan 0.000 0.502 146 A N 1.247 124.031 122.820 -0.061 0.000 2.599 146 A HA 0.883 5.224 4.320 0.034 0.000 0.290 146 A C -0.184 177.341 177.584 -0.099 0.000 1.101 146 A CA -0.056 51.934 52.037 -0.079 0.000 0.674 146 A CB 1.000 19.954 19.000 -0.076 0.000 1.277 146 A HN 2.231 nan 8.150 nan 0.000 0.419 147 G N 0.015 108.726 108.800 -0.148 0.000 2.659 147 G HA2 0.586 4.566 3.960 0.034 0.000 0.296 147 G HA3 0.586 4.566 3.960 0.034 0.000 0.296 147 G C -1.805 172.909 174.900 -0.311 0.000 1.369 147 G CA -0.497 44.470 45.100 -0.223 0.000 0.937 147 G HN 0.790 nan 8.290 nan 0.000 0.485 148 N N -0.625 117.838 118.700 -0.395 0.000 2.367 148 N HA 0.560 5.320 4.740 0.034 0.000 0.278 148 N C -1.784 173.458 175.510 -0.447 0.000 1.117 148 N CA -0.659 52.166 53.050 -0.375 0.000 0.867 148 N CB 1.864 40.282 38.487 -0.115 0.000 1.649 148 N HN 0.320 nan 8.380 nan 0.000 0.479 149 F N 1.893 121.832 119.950 -0.018 0.000 2.495 149 F HA 0.570 5.116 4.527 0.032 0.000 0.327 149 F C 0.474 176.274 175.800 -0.000 0.000 1.103 149 F CA -1.038 56.959 58.000 -0.005 0.000 0.949 149 F CB 1.626 40.627 39.000 0.001 0.000 1.142 149 F HN 0.197 nan 8.300 nan 0.000 0.457 150 I N 2.895 123.587 120.570 0.204 0.000 2.301 150 I HA 0.371 4.562 4.170 0.034 0.000 0.292 150 I C -0.039 176.171 176.117 0.154 0.000 1.046 150 I CA 0.172 61.553 61.300 0.135 0.000 1.282 150 I CB 0.826 38.866 38.000 0.068 0.000 1.409 150 I HN 0.549 nan 8.210 nan 0.000 0.484 151 S N 7.287 123.109 115.700 0.204 0.000 2.543 151 S HA 0.519 5.010 4.470 0.034 0.000 0.274 151 S C -2.954 171.824 174.600 0.297 0.000 1.149 151 S CA -1.232 57.086 58.200 0.196 0.000 0.866 151 S CB 1.865 65.137 63.200 0.119 0.000 1.111 151 S HN 0.141 nan 8.310 nan 0.000 0.457 152 P HA 0.158 nan 4.420 nan 0.000 0.263 152 P C 0.768 178.124 177.300 0.092 0.000 1.195 152 P CA 0.145 63.386 63.100 0.235 0.000 0.762 152 P CB 0.249 32.073 31.700 0.207 0.000 0.799 153 T N 2.047 116.604 114.554 0.005 0.000 2.803 153 T HA -0.187 4.184 4.350 0.034 0.000 0.269 153 T C 1.248 175.979 174.700 0.052 0.000 1.052 153 T CA 1.630 63.759 62.100 0.047 0.000 1.136 153 T CB -0.439 68.438 68.868 0.015 0.000 0.864 153 T HN 0.525 nan 8.240 nan 0.000 0.467 154 E N 1.189 121.402 120.200 0.023 0.000 2.219 154 E HA -0.126 4.245 4.350 0.034 0.000 0.198 154 E C 2.082 178.697 176.600 0.026 0.000 0.998 154 E CA 0.851 57.262 56.400 0.018 0.000 0.818 154 E CB -0.165 29.543 29.700 0.014 0.000 0.741 154 E HN 0.476 nan 8.360 nan 0.000 0.477 155 R N 0.413 120.935 120.500 0.037 0.000 2.317 155 R HA 0.194 4.555 4.340 0.034 0.000 0.208 155 R C 0.043 176.355 176.300 0.020 0.000 0.914 155 R CA 0.029 56.143 56.100 0.023 0.000 1.060 155 R CB -0.030 30.282 30.300 0.021 0.000 1.015 155 R HN 0.174 nan 8.270 nan 0.000 0.498 156 L N 2.328 123.584 121.223 0.056 0.000 2.305 156 L HA 0.154 4.514 4.340 0.034 0.000 0.281 156 L C 0.762 177.678 176.870 0.077 0.000 1.085 156 L CA -0.466 54.424 54.840 0.084 0.000 0.813 156 L CB 1.312 43.489 42.059 0.196 0.000 1.157 156 L HN 0.062 nan 8.230 nan 0.000 0.436 157 S N 2.154 117.892 115.700 0.063 0.000 2.617 157 S HA 0.334 4.824 4.470 0.034 0.000 0.269 157 S C -1.867 172.801 174.600 0.113 0.000 1.292 157 S CA -1.214 57.022 58.200 0.060 0.000 1.010 157 S CB 1.192 64.415 63.200 0.037 0.000 0.944 157 S HN 0.407 nan 8.310 nan 0.000 0.536 158 P HA -0.119 nan 4.420 nan 0.000 0.217 158 P C 1.145 178.545 177.300 0.166 0.000 1.148 158 P CA 1.334 64.490 63.100 0.093 0.000 0.828 158 P CB -0.088 31.630 31.700 0.031 0.000 0.783 159 N N -0.623 118.156 118.700 0.131 0.000 2.216 159 N HA -0.094 4.667 4.740 0.034 0.000 0.183 159 N C 1.629 177.252 175.510 0.190 0.000 1.017 159 N CA 1.203 54.337 53.050 0.139 0.000 0.861 159 N CB -0.690 37.852 38.487 0.093 0.000 0.986 159 N HN -0.054 nan 8.380 nan 0.000 0.428 160 A N 0.380 123.318 122.820 0.198 0.000 1.902 160 A HA -0.168 4.173 4.320 0.034 0.000 0.217 160 A C 2.094 179.901 177.584 0.371 0.000 1.181 160 A CA 1.251 53.461 52.037 0.289 0.000 0.623 160 A CB -1.310 17.776 19.000 0.143 0.000 0.818 160 A HN 0.675 nan 8.150 nan 0.000 0.443 161 W N 1.211 122.602 121.300 0.151 0.000 2.333 161 W HA -0.228 4.452 4.660 0.033 0.000 0.316 161 W C 2.035 178.602 176.519 0.081 0.000 1.215 161 W CA 2.446 59.857 57.345 0.109 0.000 1.278 161 W CB -0.485 29.014 29.460 0.064 0.000 1.154 161 W HN 0.361 nan 8.180 nan 0.000 0.486 162 K N 0.171 120.820 120.400 0.415 0.000 2.152 162 K HA -0.167 4.173 4.320 0.034 0.000 0.206 162 K C 2.018 178.692 176.600 0.123 0.000 1.048 162 K CA 2.481 58.933 56.287 0.276 0.000 0.933 162 K CB -0.565 32.068 32.500 0.222 0.000 0.721 162 K HN -0.044 nan 8.250 nan 0.000 0.447 163 T N 1.257 115.883 114.554 0.119 0.000 2.746 163 T HA -0.075 4.296 4.350 0.034 0.000 0.267 163 T C 1.574 176.251 174.700 -0.039 0.000 1.039 163 T CA 1.290 63.432 62.100 0.070 0.000 1.142 163 T CB -0.087 68.867 68.868 0.143 0.000 0.866 163 T HN 0.095 nan 8.240 nan 0.000 0.444 164 I N 1.515 122.008 120.570 -0.127 0.000 2.233 164 I HA -0.091 4.100 4.170 0.034 0.000 0.243 164 I C 2.684 178.673 176.117 -0.213 0.000 1.093 164 I CA 1.357 62.505 61.300 -0.254 0.000 1.380 164 I CB -1.910 35.859 38.000 -0.384 0.000 1.067 164 I HN 0.218 nan 8.210 nan 0.000 0.413 165 T N 1.094 115.512 114.554 -0.226 0.000 2.685 165 T HA -0.227 4.144 4.350 0.034 0.000 0.268 165 T C 1.518 176.169 174.700 -0.082 0.000 1.034 165 T CA 2.031 64.051 62.100 -0.135 0.000 1.149 165 T CB -0.268 68.594 68.868 -0.010 0.000 0.860 165 T HN 0.270 nan 8.240 nan 0.000 0.449 166 D N 0.443 120.818 120.400 -0.043 0.000 2.091 166 D HA 0.046 4.707 4.640 0.034 0.000 0.199 166 D C 2.079 178.350 176.300 -0.048 0.000 0.980 166 D CA 0.703 54.691 54.000 -0.020 0.000 0.831 166 D CB -0.338 40.489 40.800 0.044 0.000 0.987 166 D HN 0.356 nan 8.370 nan 0.000 0.460 167 I N -0.028 120.512 120.570 -0.049 0.000 2.179 167 I HA -0.218 3.972 4.170 0.034 0.000 0.242 167 I C 2.250 178.325 176.117 -0.071 0.000 1.088 167 I CA 0.695 61.967 61.300 -0.046 0.000 1.357 167 I CB -0.207 37.755 38.000 -0.063 0.000 1.051 167 I HN -0.081 nan 8.210 nan 0.000 0.409 168 V N 0.207 120.060 119.914 -0.101 0.000 2.249 168 V HA -0.183 3.958 4.120 0.034 0.000 0.239 168 V C 2.153 178.183 176.094 -0.108 0.000 1.038 168 V CA 1.418 63.657 62.300 -0.101 0.000 1.005 168 V CB -0.560 31.192 31.823 -0.118 0.000 0.646 168 V HN 0.289 nan 8.190 nan 0.000 0.455 169 L N 0.758 121.905 121.223 -0.126 0.000 2.007 169 L HA -0.032 4.329 4.340 0.034 0.000 0.205 169 L C 2.168 178.903 176.870 -0.224 0.000 1.073 169 L CA 1.985 56.741 54.840 -0.140 0.000 0.744 169 L CB -1.218 40.773 42.059 -0.113 0.000 0.898 169 L HN 0.270 nan 8.230 nan 0.000 0.435 170 N N 0.230 118.747 118.700 -0.305 0.000 2.142 170 N HA -0.101 4.659 4.740 0.034 0.000 0.186 170 N C 1.775 176.797 175.510 -0.813 0.000 1.023 170 N CA 1.365 54.014 53.050 -0.668 0.000 0.852 170 N CB -0.843 37.277 38.487 -0.612 0.000 0.998 170 N HN 0.543 nan 8.380 nan 0.000 0.424 171 G N 0.179 108.782 108.800 -0.327 0.000 2.459 171 G HA2 -0.247 3.734 3.960 0.034 0.000 0.217 171 G HA3 -0.247 3.734 3.960 0.034 0.000 0.217 171 G C 1.635 176.522 174.900 -0.022 0.000 1.183 171 G CA 1.509 46.560 45.100 -0.081 0.000 0.776 171 G HN 0.262 nan 8.290 nan 0.000 0.552 172 T N 1.511 116.036 114.554 -0.048 0.000 2.746 172 T HA 0.003 4.374 4.350 0.034 0.000 0.267 172 T C 2.804 177.525 174.700 0.035 0.000 1.039 172 T CA 1.620 63.737 62.100 0.028 0.000 1.142 172 T CB -0.380 68.493 68.868 0.008 0.000 0.866 172 T HN 0.381 nan 8.240 nan 0.000 0.444 173 A N 0.612 123.369 122.820 -0.104 0.000 1.902 173 A HA 0.006 4.347 4.320 0.034 0.000 0.217 173 A C 2.047 179.692 177.584 0.102 0.000 1.181 173 A CA 1.272 53.261 52.037 -0.080 0.000 0.623 173 A CB -0.986 17.889 19.000 -0.208 0.000 0.818 173 A HN 0.596 nan 8.150 nan 0.000 0.443 174 F N -0.483 119.520 119.950 0.088 0.000 2.146 174 F HA -0.151 4.398 4.527 0.037 0.000 0.298 174 F C 2.415 178.292 175.800 0.129 0.000 1.096 174 F CA 0.808 58.864 58.000 0.094 0.000 1.275 174 F CB -0.232 38.814 39.000 0.076 0.000 1.008 174 F HN 0.034 nan 8.300 nan 0.000 0.480 175 V N -0.302 119.813 119.914 0.335 0.000 2.343 175 V HA -0.268 3.873 4.120 0.034 0.000 0.247 175 V C 2.196 178.496 176.094 0.344 0.000 1.051 175 V CA 2.307 64.791 62.300 0.307 0.000 1.036 175 V CB -0.899 31.129 31.823 0.341 0.000 0.654 175 V HN 0.376 nan 8.190 nan 0.000 0.451 176 T N 0.068 114.851 114.554 0.380 0.000 2.737 176 T HA -0.090 4.281 4.350 0.034 0.000 0.265 176 T C 1.958 176.934 174.700 0.460 0.000 1.038 176 T CA 1.260 63.659 62.100 0.498 0.000 1.144 176 T CB -0.283 68.800 68.868 0.358 0.000 0.866 176 T HN 0.212 nan 8.240 nan 0.000 0.434 177 L N 0.753 122.189 121.223 0.356 0.000 1.997 177 L HA -0.224 4.137 4.340 0.034 0.000 0.216 177 L C 2.781 179.818 176.870 0.277 0.000 1.074 177 L CA 1.994 57.049 54.840 0.359 0.000 0.763 177 L CB -0.414 41.819 42.059 0.290 0.000 0.890 177 L HN 0.302 nan 8.230 nan 0.000 0.434 178 E N 0.312 120.643 120.200 0.219 0.000 2.046 178 E HA -0.172 4.199 4.350 0.034 0.000 0.190 178 E C 2.037 178.692 176.600 0.091 0.000 0.982 178 E CA 1.268 57.740 56.400 0.120 0.000 0.800 178 E CB -0.219 29.532 29.700 0.084 0.000 0.756 178 E HN 0.453 nan 8.360 nan 0.000 0.449 179 I N 0.201 120.856 120.570 0.142 0.000 2.179 179 I HA -0.212 3.979 4.170 0.034 0.000 0.242 179 I C 2.371 178.573 176.117 0.141 0.000 1.088 179 I CA 1.284 62.663 61.300 0.130 0.000 1.357 179 I CB -0.738 37.374 38.000 0.186 0.000 1.051 179 I HN 0.291 nan 8.210 nan 0.000 0.409 180 G N 0.853 109.778 108.800 0.209 0.000 2.476 180 G HA2 -0.291 3.690 3.960 0.034 0.000 0.218 180 G HA3 -0.291 3.690 3.960 0.034 0.000 0.218 180 G C 1.728 176.396 174.900 -0.387 0.000 1.164 180 G CA 0.880 45.887 45.100 -0.156 0.000 0.768 180 G HN 0.316 nan 8.290 nan 0.000 0.560 181 K N -0.462 119.819 120.400 -0.200 0.000 2.063 181 K HA -0.115 4.225 4.320 0.034 0.000 0.208 181 K C 2.788 179.284 176.600 -0.173 0.000 1.048 181 K CA 1.350 57.520 56.287 -0.195 0.000 0.928 181 K CB -0.089 32.373 32.500 -0.064 0.000 0.713 181 K HN 0.164 nan 8.250 nan 0.000 0.442 182 Q N 0.529 120.276 119.800 -0.088 0.000 2.079 182 Q HA -0.054 4.306 4.340 0.034 0.000 0.200 182 Q C 2.163 178.113 176.000 -0.083 0.000 0.974 182 Q CA 1.208 56.991 55.803 -0.033 0.000 0.840 182 Q CB -0.127 28.639 28.738 0.047 0.000 0.898 182 Q HN 0.358 nan 8.270 nan 0.000 0.430 183 L N -0.310 120.843 121.223 -0.117 0.000 2.109 183 L HA -0.115 4.246 4.340 0.034 0.000 0.207 183 L C 2.303 179.009 176.870 -0.272 0.000 1.086 183 L CA 0.627 55.362 54.840 -0.175 0.000 0.760 183 L CB -0.387 41.628 42.059 -0.073 0.000 0.910 183 L HN 0.153 nan 8.230 nan 0.000 0.437 184 I N 0.021 120.350 120.570 -0.401 0.000 2.179 184 I HA -0.318 3.873 4.170 0.034 0.000 0.242 184 I C 2.721 178.650 176.117 -0.315 0.000 1.088 184 I CA 1.363 62.345 61.300 -0.531 0.000 1.357 184 I CB -0.263 37.201 38.000 -0.893 0.000 1.051 184 I HN 0.209 nan 8.210 nan 0.000 0.409 185 K N 1.175 121.428 120.400 -0.244 0.000 2.032 185 K HA -0.202 4.139 4.320 0.034 0.000 0.209 185 K C 1.993 178.503 176.600 -0.149 0.000 1.048 185 K CA 1.751 57.944 56.287 -0.156 0.000 0.927 185 K CB -0.146 32.293 32.500 -0.102 0.000 0.712 185 K HN 0.329 nan 8.250 nan 0.000 0.441 186 A N 0.322 123.014 122.820 -0.214 0.000 2.206 186 A HA -0.037 4.303 4.320 0.034 0.000 0.211 186 A C 0.321 177.772 177.584 -0.221 0.000 1.158 186 A CA 0.636 52.505 52.037 -0.280 0.000 0.761 186 A CB -0.161 18.420 19.000 -0.698 0.000 0.801 186 A HN 0.559 nan 8.150 nan 0.000 0.473 187 Q N -1.326 118.370 119.800 -0.173 0.000 2.475 187 Q HA -0.195 4.166 4.340 0.034 0.000 0.280 187 Q C -0.633 175.307 176.000 -0.100 0.000 1.234 187 Q CA 1.169 56.910 55.803 -0.104 0.000 0.873 187 Q CB -1.281 27.421 28.738 -0.060 0.000 1.256 187 Q HN 0.740 nan 8.270 nan 0.000 0.475 188 K N -0.827 119.484 120.400 -0.149 0.000 2.295 188 K HA 0.765 5.106 4.320 0.034 0.000 0.239 188 K C 0.257 176.827 176.600 -0.049 0.000 0.991 188 K CA -0.213 56.008 56.287 -0.111 0.000 0.845 188 K CB 1.786 34.178 32.500 -0.180 0.000 1.197 188 K HN 0.120 nan 8.250 nan 0.000 0.441 189 G N -0.313 108.485 108.800 -0.003 0.000 2.568 189 G HA2 0.793 4.773 3.960 0.034 0.000 0.313 189 G HA3 0.793 4.773 3.960 0.034 0.000 0.313 189 G C -1.560 173.373 174.900 0.054 0.000 1.227 189 G CA -0.694 44.436 45.100 0.049 0.000 0.979 189 G HN 0.609 nan 8.290 nan 0.000 0.486 190 A N -1.025 121.856 122.820 0.101 0.000 2.606 190 A HA 0.858 5.198 4.320 0.034 0.000 0.293 190 A C -0.368 177.252 177.584 0.060 0.000 1.082 190 A CA -0.050 52.014 52.037 0.045 0.000 0.685 190 A CB 1.220 20.191 19.000 -0.048 0.000 1.284 190 A HN 2.096 nan 8.150 nan 0.000 0.408 191 A N 0.689 123.491 122.820 -0.030 0.000 2.320 191 A HA 0.697 5.038 4.320 0.034 0.000 0.287 191 A C -0.975 176.528 177.584 -0.135 0.000 1.181 191 A CA -0.018 51.994 52.037 -0.041 0.000 0.831 191 A CB -0.371 18.608 19.000 -0.035 0.000 1.102 191 A HN 0.691 nan 8.150 nan 0.000 0.513 192 F N 1.368 121.101 119.950 -0.363 0.000 2.450 192 F HA 0.635 5.182 4.527 0.033 0.000 0.332 192 F C -0.115 175.599 175.800 -0.143 0.000 1.093 192 F CA -0.803 57.006 58.000 -0.317 0.000 1.003 192 F CB 2.089 40.673 39.000 -0.694 0.000 1.151 192 F HN 0.435 nan 8.300 nan 0.000 0.474 193 L N 2.146 123.428 121.223 0.098 0.000 2.439 193 L HA 0.601 4.962 4.340 0.034 0.000 0.270 193 L C -1.021 175.903 176.870 0.090 0.000 0.972 193 L CA -0.054 54.829 54.840 0.071 0.000 0.836 193 L CB 1.822 43.877 42.059 -0.008 0.000 1.255 193 L HN 0.446 nan 8.230 nan 0.000 0.404 194 S N 5.835 121.594 115.700 0.099 0.000 2.451 194 S HA 0.655 5.146 4.470 0.034 0.000 0.301 194 S C -0.437 174.171 174.600 0.013 0.000 1.116 194 S CA -0.541 57.697 58.200 0.065 0.000 1.093 194 S CB 1.171 64.419 63.200 0.080 0.000 1.017 194 S HN 0.431 nan 8.310 nan 0.000 0.482 195 I N 4.295 124.857 120.570 -0.014 0.000 2.312 195 I HA 0.252 4.442 4.170 0.034 0.000 0.291 195 I C 1.328 177.414 176.117 -0.052 0.000 1.031 195 I CA -0.118 61.160 61.300 -0.036 0.000 1.293 195 I CB 0.007 37.978 38.000 -0.048 0.000 1.403 195 I HN 0.770 nan 8.210 nan 0.000 0.484 196 T N 2.281 116.796 114.554 -0.066 0.000 1.938 196 T HA 0.551 4.921 4.350 0.034 0.000 0.190 196 T C 0.395 174.990 174.700 -0.175 0.000 0.738 196 T CA -0.211 61.819 62.100 -0.116 0.000 1.390 196 T CB 1.539 70.341 68.868 -0.111 0.000 3.294 196 T HN 0.556 nan 8.240 nan 0.000 0.416 197 T N -1.068 113.333 114.554 -0.254 0.000 2.733 197 T HA 0.385 4.756 4.350 0.034 0.000 0.312 197 T C 0.711 175.224 174.700 -0.312 0.000 1.590 197 T CA -0.181 61.710 62.100 -0.348 0.000 1.005 197 T CB 0.877 69.310 68.868 -0.724 0.000 1.528 197 T HN 0.732 nan 8.240 nan 0.000 0.496 198 I N 0.909 121.353 120.570 -0.209 0.000 2.493 198 I HA 0.060 4.250 4.170 0.034 0.000 0.254 198 I C 1.826 177.921 176.117 -0.037 0.000 1.160 198 I CA 1.189 62.442 61.300 -0.078 0.000 1.445 198 I CB -0.670 37.331 38.000 0.002 0.000 1.086 198 I HN 0.727 nan 8.210 nan 0.000 0.433 199 Y N 1.065 121.371 120.300 0.009 0.000 2.529 199 Y HA 0.535 5.097 4.550 0.020 0.000 0.290 199 Y C 2.350 178.250 175.900 -0.000 0.000 1.177 199 Y CA -0.136 57.968 58.100 0.008 0.000 1.305 199 Y CB -1.049 37.418 38.460 0.012 0.000 1.047 199 Y HN 0.077 nan 8.280 nan 0.000 0.522 200 A N 0.963 123.698 122.820 -0.142 0.000 1.972 200 A HA -0.201 4.139 4.320 0.034 0.000 0.219 200 A C 2.214 179.798 177.584 0.001 0.000 1.169 200 A CA 1.807 53.803 52.037 -0.068 0.000 0.635 200 A CB -0.561 18.357 19.000 -0.137 0.000 0.810 200 A HN 0.605 nan 8.150 nan 0.000 0.446 201 E N -0.769 119.433 120.200 0.003 0.000 2.166 201 E HA -0.082 4.288 4.350 0.034 0.000 0.192 201 E C 1.889 178.511 176.600 0.038 0.000 0.967 201 E CA 1.290 57.699 56.400 0.015 0.000 0.840 201 E CB 0.095 29.799 29.700 0.006 0.000 0.795 201 E HN 0.663 nan 8.360 nan 0.000 0.470 202 T N -2.504 112.088 114.554 0.063 0.000 3.037 202 T HA 0.367 4.738 4.350 0.034 0.000 0.251 202 T C 1.013 175.759 174.700 0.075 0.000 1.079 202 T CA 0.179 62.319 62.100 0.067 0.000 1.067 202 T CB 0.335 69.247 68.868 0.074 0.000 0.948 202 T HN 0.331 nan 8.240 nan 0.000 0.496 203 G N 0.386 109.249 108.800 0.106 0.000 2.846 203 G HA2 0.149 4.129 3.960 0.034 0.000 0.660 203 G HA3 0.149 4.129 3.960 0.034 0.000 0.660 203 G C -0.456 174.501 174.900 0.096 0.000 1.464 203 G CA -0.307 44.854 45.100 0.102 0.000 0.891 203 G HN 1.190 nan 8.290 nan 0.000 0.552 204 S N -0.933 114.781 115.700 0.022 0.000 2.560 204 S HA 0.700 5.190 4.470 0.034 0.000 0.283 204 S C 0.442 174.978 174.600 -0.107 0.000 1.141 204 S CA 0.741 58.913 58.200 -0.047 0.000 0.902 204 S CB 0.858 63.975 63.200 -0.138 0.000 1.104 204 S HN 2.372 nan 8.310 nan 0.000 0.454 205 G N 1.709 110.440 108.800 -0.116 0.000 2.614 205 G HA2 0.446 4.426 3.960 0.034 0.000 0.239 205 G HA3 0.446 4.426 3.960 0.034 0.000 0.239 205 G C 0.188 174.952 174.900 -0.228 0.000 1.240 205 G CA 0.316 45.205 45.100 -0.352 0.000 0.842 205 G HN 1.232 nan 8.290 nan 0.000 0.584 206 F N -1.886 118.036 119.950 -0.046 0.000 2.705 206 F HA -0.280 4.253 4.527 0.010 0.000 0.413 206 F C 1.440 177.187 175.800 -0.088 0.000 0.588 206 F CA 1.249 59.219 58.000 -0.049 0.000 1.187 206 F CB -1.682 37.287 39.000 -0.052 0.000 1.737 206 F HN 0.775 nan 8.300 nan 0.000 0.285 207 V N -3.930 115.943 119.914 -0.068 0.000 2.872 207 V HA 0.420 4.561 4.120 0.034 0.000 0.367 207 V C 0.741 176.732 176.094 -0.172 0.000 1.343 207 V CA -0.044 62.151 62.300 -0.176 0.000 1.219 207 V CB -0.109 31.418 31.823 -0.493 0.000 1.308 207 V HN 0.053 nan 8.190 nan 0.000 0.610 208 V N 1.266 121.121 119.914 -0.098 0.000 2.261 208 V HA -0.041 4.100 4.120 0.034 0.000 0.246 208 V C 0.531 176.465 176.094 -0.268 0.000 1.047 208 V CA 2.858 65.125 62.300 -0.056 0.000 1.015 208 V CB -1.277 30.613 31.823 0.111 0.000 0.642 208 V HN 0.559 nan 8.190 nan 0.000 0.446 209 P HA -0.145 nan 4.420 nan 0.000 0.218 209 P C 2.019 178.954 177.300 -0.608 0.000 1.149 209 P CA 1.973 64.251 63.100 -1.371 0.000 0.817 209 P CB -0.058 30.804 31.700 -1.396 0.000 0.785 210 S N -0.243 115.268 115.700 -0.316 0.000 2.368 210 S HA -0.109 4.382 4.470 0.034 0.000 0.224 210 S C 2.086 176.723 174.600 0.062 0.000 1.029 210 S CA 1.346 59.484 58.200 -0.103 0.000 0.988 210 S CB -0.970 62.243 63.200 0.022 0.000 0.838 210 S HN 0.118 nan 8.310 nan 0.000 0.462 211 A N 0.781 123.691 122.820 0.150 0.000 1.877 211 A HA -0.017 4.323 4.320 0.034 0.000 0.216 211 A C 2.450 180.078 177.584 0.073 0.000 1.186 211 A CA 2.101 54.285 52.037 0.245 0.000 0.620 211 A CB -1.232 17.909 19.000 0.236 0.000 0.822 211 A HN 0.571 nan 8.150 nan 0.000 0.443 212 S N -0.135 115.570 115.700 0.010 0.000 2.356 212 S HA -0.068 4.423 4.470 0.034 0.000 0.223 212 S C 2.339 176.935 174.600 -0.008 0.000 1.032 212 S CA 1.319 59.541 58.200 0.037 0.000 1.005 212 S CB -0.528 62.754 63.200 0.135 0.000 0.867 212 S HN 0.806 nan 8.310 nan 0.000 0.449 213 A N 1.810 124.581 122.820 -0.081 0.000 1.902 213 A HA -0.106 4.235 4.320 0.034 0.000 0.217 213 A C 2.082 179.622 177.584 -0.073 0.000 1.181 213 A CA 1.260 53.244 52.037 -0.088 0.000 0.623 213 A CB -0.341 18.572 19.000 -0.146 0.000 0.818 213 A HN 0.215 nan 8.150 nan 0.000 0.443 214 K N -0.037 120.322 120.400 -0.067 0.000 2.057 214 K HA -0.022 4.319 4.320 0.034 0.000 0.207 214 K C 2.280 178.841 176.600 -0.065 0.000 1.049 214 K CA 1.331 57.570 56.287 -0.081 0.000 0.931 214 K CB -0.898 31.527 32.500 -0.125 0.000 0.714 214 K HN 0.441 nan 8.250 nan 0.000 0.440 215 A N 0.967 123.764 122.820 -0.039 0.000 1.908 215 A HA -0.115 4.226 4.320 0.034 0.000 0.218 215 A C 2.477 180.039 177.584 -0.036 0.000 1.181 215 A CA 2.221 54.242 52.037 -0.026 0.000 0.627 215 A CB -1.145 17.858 19.000 0.004 0.000 0.818 215 A HN 0.390 nan 8.150 nan 0.000 0.445 216 G N -0.791 107.987 108.800 -0.037 0.000 2.422 216 G HA2 -0.097 3.883 3.960 0.034 0.000 0.218 216 G HA3 -0.097 3.883 3.960 0.034 0.000 0.218 216 G C 1.483 176.340 174.900 -0.072 0.000 1.146 216 G CA 1.169 46.239 45.100 -0.050 0.000 0.769 216 G HN 0.329 nan 8.290 nan 0.000 0.547 217 V N 0.578 120.450 119.914 -0.069 0.000 2.427 217 V HA -0.149 3.991 4.120 0.034 0.000 0.248 217 V C 2.682 178.739 176.094 -0.062 0.000 1.051 217 V CA 2.082 64.342 62.300 -0.066 0.000 1.048 217 V CB -0.333 31.457 31.823 -0.054 0.000 0.666 217 V HN 0.478 nan 8.190 nan 0.000 0.456 218 E N 0.350 120.516 120.200 -0.057 0.000 2.047 218 E HA -0.021 4.349 4.350 0.034 0.000 0.191 218 E C 1.430 177.987 176.600 -0.071 0.000 0.987 218 E CA 0.843 57.212 56.400 -0.051 0.000 0.799 218 E CB -0.212 29.462 29.700 -0.043 0.000 0.752 218 E HN 0.626 nan 8.360 nan 0.000 0.449 222 K N 1.930 122.235 120.400 -0.159 0.000 2.057 222 K HA 0.060 4.401 4.320 0.034 0.000 0.207 222 K C 1.823 178.306 176.600 -0.195 0.000 1.049 222 K CA 1.682 57.889 56.287 -0.134 0.000 0.931 222 K CB -0.192 32.251 32.500 -0.096 0.000 0.714 222 K HN 0.229 nan 8.250 nan 0.000 0.440 223 S N 1.424 116.968 115.700 -0.260 0.000 2.382 223 S HA -0.068 4.423 4.470 0.034 0.000 0.228 223 S C 1.926 176.268 174.600 -0.429 0.000 1.027 223 S CA 1.032 59.052 58.200 -0.300 0.000 0.991 223 S CB -0.126 62.889 63.200 -0.308 0.000 0.823 223 S HN 0.197 nan 8.310 nan 0.000 0.469 224 L N 0.831 121.657 121.223 -0.663 0.000 2.162 224 L HA 0.093 4.454 4.340 0.034 0.000 0.205 224 L C 2.776 179.349 176.870 -0.494 0.000 1.086 224 L CA 0.736 54.986 54.840 -0.984 0.000 0.778 224 L CB -0.705 40.216 42.059 -1.896 0.000 0.928 224 L HN 0.294 nan 8.230 nan 0.000 0.446 225 A N 0.607 123.274 122.820 -0.256 0.000 1.948 225 A HA -0.259 4.082 4.320 0.034 0.000 0.220 225 A C 2.496 180.087 177.584 0.010 0.000 1.177 225 A CA 2.132 54.219 52.037 0.084 0.000 0.636 225 A CB -0.611 18.425 19.000 0.059 0.000 0.815 225 A HN 0.419 nan 8.150 nan 0.000 0.449 226 A N -0.923 121.846 122.820 -0.086 0.000 1.840 226 A HA -0.105 4.235 4.320 0.034 0.000 0.214 226 A C 2.067 179.622 177.584 -0.048 0.000 1.198 226 A CA 1.580 53.574 52.037 -0.072 0.000 0.608 226 A CB -0.577 18.364 19.000 -0.099 0.000 0.839 226 A HN 0.593 nan 8.150 nan 0.000 0.443 227 E N -1.630 118.504 120.200 -0.111 0.000 2.077 227 E HA -0.186 4.184 4.350 0.034 0.000 0.193 227 E C 0.797 177.531 176.600 0.223 0.000 0.989 227 E CA 1.083 57.457 56.400 -0.042 0.000 0.800 227 E CB -0.074 29.484 29.700 -0.236 0.000 0.746 227 E HN 0.769 nan 8.360 nan 0.000 0.452 228 W N 0.034 121.349 121.300 0.024 0.000 3.223 228 W HA 0.347 5.028 4.660 0.036 0.000 0.389 228 W C 1.465 178.049 176.519 0.109 0.000 1.118 228 W CA -0.139 57.299 57.345 0.155 0.000 1.902 228 W CB -0.220 29.407 29.460 0.277 0.000 1.094 228 W HN 0.103 nan 8.180 nan 0.000 0.666 229 G N 1.493 110.417 108.800 0.207 0.000 2.422 229 G HA2 -0.279 3.701 3.960 0.034 0.000 0.218 229 G HA3 -0.279 3.701 3.960 0.034 0.000 0.218 229 G C 1.660 176.578 174.900 0.029 0.000 1.146 229 G CA 1.129 46.295 45.100 0.111 0.000 0.769 229 G HN 0.364 nan 8.290 nan 0.000 0.547 230 K N -0.443 119.897 120.400 -0.101 0.000 2.281 230 K HA -0.104 4.237 4.320 0.034 0.000 0.203 230 K C 1.486 177.927 176.600 -0.264 0.000 1.046 230 K CA 1.181 57.321 56.287 -0.245 0.000 0.938 230 K CB -0.421 31.829 32.500 -0.416 0.000 0.737 230 K HN 0.513 nan 8.250 nan 0.000 0.458 231 Y N 1.219 121.541 120.300 0.036 0.000 2.458 231 Y HA 0.207 4.777 4.550 0.034 0.000 0.256 231 Y C 1.167 177.068 175.900 0.001 0.000 1.159 231 Y CA -0.184 57.900 58.100 -0.028 0.000 1.261 231 Y CB 0.892 39.266 38.460 -0.143 0.000 1.119 231 Y HN 0.361 nan 8.280 nan 0.000 0.524 235 F N 1.368 121.351 119.950 0.056 0.000 2.539 235 F HA 0.530 5.077 4.527 0.033 0.000 0.328 235 F C -0.211 175.600 175.800 0.019 0.000 1.148 235 F CA -0.541 57.491 58.000 0.053 0.000 0.940 235 F CB 2.112 41.089 39.000 -0.040 0.000 1.194 235 F HN 0.414 nan 8.300 nan 0.000 0.438 236 N N 1.480 120.276 118.700 0.159 0.000 2.545 236 N HA 0.759 5.519 4.740 0.034 0.000 0.289 236 N C -1.601 173.959 175.510 0.084 0.000 1.279 236 N CA -0.652 52.451 53.050 0.088 0.000 0.824 236 N CB 2.807 41.312 38.487 0.031 0.000 1.395 236 N HN 0.228 nan 8.380 nan 0.000 0.526 237 V N 1.237 121.180 119.914 0.049 0.000 2.733 237 V HA 0.479 4.619 4.120 0.034 0.000 0.306 237 V C -0.611 175.497 176.094 0.023 0.000 1.084 237 V CA -0.620 61.700 62.300 0.034 0.000 0.905 237 V CB 2.246 34.083 31.823 0.023 0.000 1.010 237 V HN 0.487 nan 8.190 nan 0.000 0.424 238 I N 3.787 124.363 120.570 0.010 0.000 2.412 238 I HA 0.458 4.649 4.170 0.034 0.000 0.296 238 I C -0.133 175.988 176.117 0.007 0.000 0.987 238 I CA -0.440 60.869 61.300 0.014 0.000 1.180 238 I CB 1.769 39.759 38.000 -0.018 0.000 1.340 238 I HN 0.575 nan 8.210 nan 0.000 0.455 239 Q N 7.286 127.103 119.800 0.029 0.000 2.506 239 Q HA 0.338 4.699 4.340 0.034 0.000 0.242 239 Q C -2.449 173.588 176.000 0.061 0.000 1.060 239 Q CA -1.949 53.855 55.803 0.002 0.000 0.826 239 Q CB 1.049 29.776 28.738 -0.018 0.000 1.169 239 Q HN 0.283 nan 8.270 nan 0.000 0.521 240 P HA 0.054 nan 4.420 nan 0.000 0.275 240 P C 0.160 177.502 177.300 0.070 0.000 1.228 240 P CA 0.069 63.267 63.100 0.162 0.000 0.786 240 P CB 0.985 32.780 31.700 0.159 0.000 0.927 241 G N 2.577 111.412 108.800 0.059 0.000 2.510 241 G HA2 0.416 4.397 3.960 0.034 0.000 0.280 241 G HA3 0.416 4.397 3.960 0.034 0.000 0.280 241 G C -2.342 172.583 174.900 0.041 0.000 1.386 241 G CA -1.465 43.650 45.100 0.024 0.000 1.047 241 G HN 0.386 nan 8.290 nan 0.000 0.527 242 P HA 0.163 nan 4.420 nan 0.000 0.263 242 P C -0.794 176.529 177.300 0.037 0.000 1.195 242 P CA 0.522 63.644 63.100 0.037 0.000 0.762 242 P CB 0.668 32.383 31.700 0.025 0.000 0.799 243 I N 2.929 123.534 120.570 0.058 0.000 2.433 243 I HA 0.278 4.468 4.170 0.034 0.000 0.292 243 I C 1.163 177.310 176.117 0.050 0.000 1.001 243 I CA -1.031 60.313 61.300 0.073 0.000 1.119 243 I CB 1.721 39.789 38.000 0.114 0.000 1.289 243 I HN 0.159 nan 8.210 nan 0.000 0.438 260 K N 1.862 122.263 120.400 0.002 0.000 2.288 260 K HA -0.005 4.336 4.320 0.034 0.000 0.201 260 K C 0.935 177.536 176.600 0.003 0.000 1.048 260 K CA 0.472 56.761 56.287 0.004 0.000 0.956 260 K CB 0.121 32.623 32.500 0.004 0.000 0.746 260 K HN 0.193 nan 8.250 nan 0.000 0.461 264 G N 1.205 110.012 108.800 0.012 0.000 2.470 264 G HA2 -0.146 3.834 3.960 0.034 0.000 0.220 264 G HA3 -0.146 3.834 3.960 0.034 0.000 0.220 264 G C 1.408 176.318 174.900 0.017 0.000 1.121 264 G CA 0.571 45.682 45.100 0.017 0.000 0.766 264 G HN 0.237 nan 8.290 nan 0.000 0.553 265 R N -0.533 119.973 120.500 0.010 0.000 2.393 265 R HA 0.330 4.690 4.340 0.034 0.000 0.244 265 R C -0.234 176.065 176.300 -0.003 0.000 0.920 265 R CA -0.131 55.974 56.100 0.009 0.000 1.076 265 R CB 0.357 30.663 30.300 0.009 0.000 1.119 265 R HN 0.298 nan 8.270 nan 0.000 0.524 266 I N 1.282 121.846 120.570 -0.010 0.000 2.390 266 I HA 0.231 4.421 4.170 0.034 0.000 0.283 266 I C -1.893 174.201 176.117 -0.038 0.000 1.016 266 I CA -2.447 58.830 61.300 -0.038 0.000 1.151 266 I CB 2.033 40.003 38.000 -0.050 0.000 1.293 266 I HN -0.265 nan 8.210 nan 0.000 0.458 267 P HA -0.113 nan 4.420 nan 0.000 0.219 267 P C 1.286 178.551 177.300 -0.059 0.000 1.146 267 P CA 1.261 64.342 63.100 -0.031 0.000 0.808 267 P CB 0.168 31.837 31.700 -0.051 0.000 0.779 268 C N -2.248 116.912 119.300 -0.234 0.000 2.472 268 C HA 0.275 4.755 4.460 0.034 0.000 0.278 268 C C 1.872 176.886 174.990 0.040 0.000 1.447 268 C CA 0.919 59.723 59.018 -0.357 0.000 1.773 268 C CB -1.882 25.487 27.740 -0.619 0.000 1.793 268 C HN 0.446 nan 8.230 nan 0.000 0.544 269 G N 1.557 110.375 108.800 0.030 0.000 2.176 269 G HA2 -0.254 3.726 3.960 0.034 0.000 0.252 269 G HA3 -0.254 3.726 3.960 0.034 0.000 0.252 269 G C -0.001 174.929 174.900 0.050 0.000 1.024 269 G CA 0.657 45.798 45.100 0.068 0.000 0.755 269 G HN 0.849 nan 8.290 nan 0.000 0.507 270 R N -1.978 118.530 120.500 0.013 0.000 2.728 270 R HA 0.701 5.062 4.340 0.034 0.000 0.274 270 R C -0.705 175.581 176.300 -0.023 0.000 1.032 270 R CA -1.298 54.807 56.100 0.009 0.000 0.866 270 R CB 0.573 30.891 30.300 0.030 0.000 1.263 270 R HN 0.170 nan 8.270 nan 0.000 0.475 271 L N 0.980 122.195 121.223 -0.013 0.000 2.439 271 L HA 0.523 4.884 4.340 0.034 0.000 0.261 271 L C 1.097 177.949 176.870 -0.030 0.000 1.153 271 L CA -0.356 54.471 54.840 -0.021 0.000 0.808 271 L CB 0.998 43.059 42.059 0.003 0.000 1.126 271 L HN 0.910 nan 8.230 nan 0.000 0.460 272 G N -0.094 108.680 108.800 -0.044 0.000 2.572 272 G HA2 0.441 4.422 3.960 0.034 0.000 0.261 272 G HA3 0.441 4.422 3.960 0.034 0.000 0.261 272 G C -0.215 174.741 174.900 0.094 0.000 1.197 272 G CA -0.177 44.914 45.100 -0.016 0.000 0.870 272 G HN 0.644 nan 8.290 nan 0.000 0.548 273 T N -2.477 112.174 114.554 0.161 0.000 2.940 273 T HA 0.385 4.756 4.350 0.034 0.000 0.288 273 T C 1.223 176.014 174.700 0.153 0.000 1.033 273 T CA -0.527 61.652 62.100 0.131 0.000 1.033 273 T CB 1.643 70.569 68.868 0.096 0.000 1.079 273 T HN 0.188 nan 8.240 nan 0.000 0.496 274 V N 1.328 121.292 119.914 0.084 0.000 2.427 274 V HA -0.078 4.063 4.120 0.034 0.000 0.248 274 V C 2.554 178.659 176.094 0.018 0.000 1.051 274 V CA 1.829 64.154 62.300 0.042 0.000 1.048 274 V CB -1.043 30.792 31.823 0.020 0.000 0.666 274 V HN 0.890 nan 8.190 nan 0.000 0.456 275 E N 0.080 120.302 120.200 0.036 0.000 2.107 275 E HA -0.151 4.219 4.350 0.034 0.000 0.191 275 E C 2.207 178.827 176.600 0.033 0.000 0.982 275 E CA 1.004 57.419 56.400 0.026 0.000 0.809 275 E CB -0.177 29.544 29.700 0.035 0.000 0.756 275 E HN 0.648 nan 8.360 nan 0.000 0.459 276 E N 0.232 120.488 120.200 0.093 0.000 2.031 276 E HA -0.186 4.185 4.350 0.034 0.000 0.193 276 E C 2.090 178.634 176.600 -0.094 0.000 0.994 276 E CA 0.919 57.413 56.400 0.157 0.000 0.800 276 E CB -0.152 29.797 29.700 0.415 0.000 0.752 276 E HN 0.136 nan 8.360 nan 0.000 0.447 277 L N 0.928 121.973 121.223 -0.296 0.000 2.042 277 L HA -0.175 4.186 4.340 0.034 0.000 0.210 277 L C 2.240 178.888 176.870 -0.371 0.000 1.076 277 L CA 1.961 56.342 54.840 -0.766 0.000 0.749 277 L CB -0.380 41.394 42.059 -0.476 0.000 0.893 277 L HN 0.053 nan 8.230 nan 0.000 0.432 278 A N -0.286 122.428 122.820 -0.177 0.000 1.908 278 A HA -0.249 4.092 4.320 0.034 0.000 0.218 278 A C 2.118 179.664 177.584 -0.063 0.000 1.181 278 A CA 1.976 53.950 52.037 -0.106 0.000 0.627 278 A CB -0.869 18.095 19.000 -0.061 0.000 0.818 278 A HN 0.616 nan 8.150 nan 0.000 0.445 279 N N -0.236 118.442 118.700 -0.037 0.000 2.069 279 N HA -0.161 4.600 4.740 0.034 0.000 0.191 279 N C 1.657 177.208 175.510 0.068 0.000 1.031 279 N CA 1.657 54.726 53.050 0.032 0.000 0.852 279 N CB -0.589 37.920 38.487 0.037 0.000 1.018 279 N HN 0.478 nan 8.380 nan 0.000 0.423 280 L N 0.997 122.207 121.223 -0.021 0.000 2.017 280 L HA -0.027 4.333 4.340 0.034 0.000 0.208 280 L C 2.099 179.015 176.870 0.077 0.000 1.073 280 L CA 1.826 56.696 54.840 0.050 0.000 0.745 280 L CB -0.964 41.028 42.059 -0.112 0.000 0.894 280 L HN 0.121 nan 8.230 nan 0.000 0.432 281 A N -0.100 122.693 122.820 -0.045 0.000 1.892 281 A HA -0.194 4.146 4.320 0.034 0.000 0.218 281 A C 2.490 180.081 177.584 0.012 0.000 1.188 281 A CA 2.347 54.359 52.037 -0.042 0.000 0.631 281 A CB -1.395 17.546 19.000 -0.099 0.000 0.822 281 A HN 0.648 nan 8.150 nan 0.000 0.447 282 A N -1.078 121.776 122.820 0.057 0.000 1.877 282 A HA -0.040 4.301 4.320 0.034 0.000 0.216 282 A C 2.058 179.865 177.584 0.373 0.000 1.186 282 A CA 1.759 53.892 52.037 0.160 0.000 0.620 282 A CB -0.801 18.326 19.000 0.213 0.000 0.822 282 A HN 0.828 nan 8.150 nan 0.000 0.443 283 F N 0.750 120.807 119.950 0.178 0.000 2.065 283 F HA -0.187 4.360 4.527 0.033 0.000 0.298 283 F C 1.837 177.742 175.800 0.176 0.000 1.112 283 F CA 1.904 60.009 58.000 0.174 0.000 1.212 283 F CB -0.616 38.440 39.000 0.094 0.000 0.975 283 F HN 0.137 nan 8.300 nan 0.000 0.476 284 L N -0.654 120.420 121.223 -0.248 0.000 2.131 284 L HA -0.244 4.116 4.340 0.034 0.000 0.210 284 L C 2.193 178.966 176.870 -0.163 0.000 1.092 284 L CA 1.046 55.676 54.840 -0.350 0.000 0.759 284 L CB -0.696 41.282 42.059 -0.134 0.000 0.903 284 L HN 0.273 nan 8.230 nan 0.000 0.435 285 C N -0.827 118.462 119.300 -0.018 0.000 2.697 285 C HA 0.107 4.587 4.460 0.034 0.000 0.267 285 C C 1.718 176.851 174.990 0.237 0.000 1.278 285 C CA -0.400 58.649 59.018 0.052 0.000 1.708 285 C CB -1.351 26.377 27.740 -0.020 0.000 1.860 285 C HN 0.522 nan 8.230 nan 0.000 0.589 286 S N 0.534 116.378 115.700 0.241 0.000 2.669 286 S HA 0.243 4.734 4.470 0.034 0.000 0.270 286 S C 0.483 175.074 174.600 -0.015 0.000 1.225 286 S CA -0.179 58.114 58.200 0.154 0.000 0.991 286 S CB 0.739 64.037 63.200 0.163 0.000 0.987 286 S HN 0.296 nan 8.310 nan 0.000 0.552 287 D N -0.103 120.197 120.400 -0.165 0.000 2.312 287 D HA -0.005 4.656 4.640 0.034 0.000 0.211 287 D C 1.244 177.446 176.300 -0.164 0.000 0.964 287 D CA 0.946 54.835 54.000 -0.186 0.000 0.877 287 D CB -0.340 40.302 40.800 -0.263 0.000 0.924 287 D HN 0.654 nan 8.370 nan 0.000 0.515 288 Y N 1.128 121.433 120.300 0.008 0.000 2.315 288 Y HA -0.073 4.497 4.550 0.034 0.000 0.288 288 Y C 2.142 178.088 175.900 0.077 0.000 1.154 288 Y CA 0.832 58.988 58.100 0.093 0.000 1.229 288 Y CB -0.337 38.252 38.460 0.215 0.000 0.980 288 Y HN -0.077 nan 8.280 nan 0.000 0.540 289 A N -0.672 122.163 122.820 0.024 0.000 2.577 289 A HA 0.204 4.545 4.320 0.034 0.000 0.280 289 A C 1.751 179.329 177.584 -0.010 0.000 1.331 289 A CA 0.379 52.332 52.037 -0.140 0.000 0.935 289 A CB -0.779 17.864 19.000 -0.596 0.000 1.082 289 A HN 0.331 nan 8.150 nan 0.000 0.525 290 S N -2.101 113.638 115.700 0.065 0.000 2.474 290 S HA -0.156 4.335 4.470 0.034 0.000 0.235 290 S C 1.103 175.818 174.600 0.192 0.000 0.997 290 S CA 0.679 58.933 58.200 0.090 0.000 0.949 290 S CB -0.427 62.816 63.200 0.072 0.000 0.766 290 S HN 0.751 nan 8.310 nan 0.000 0.517 291 W N 1.822 123.128 121.300 0.010 0.000 3.239 291 W HA 0.527 5.209 4.660 0.035 0.000 0.348 291 W C -0.464 176.071 176.519 0.026 0.000 1.183 291 W CA -1.340 56.019 57.345 0.024 0.000 1.819 291 W CB 0.072 29.554 29.460 0.036 0.000 1.091 291 W HN 0.078 nan 8.180 nan 0.000 0.629 292 I N 3.046 123.634 120.570 0.029 0.000 2.304 292 I HA 0.172 4.363 4.170 0.034 0.000 0.291 292 I C -0.247 175.819 176.117 -0.085 0.000 1.018 292 I CA -0.312 60.957 61.300 -0.051 0.000 1.260 292 I CB 0.658 38.642 38.000 -0.027 0.000 1.390 292 I HN -0.174 nan 8.210 nan 0.000 0.475 293 N N 4.301 122.927 118.700 -0.124 0.000 2.493 293 N HA 0.398 5.159 4.740 0.034 0.000 0.279 293 N C 0.003 175.475 175.510 -0.064 0.000 1.082 293 N CA 0.320 53.325 53.050 -0.075 0.000 0.963 293 N CB 1.902 40.325 38.487 -0.107 0.000 1.627 293 N HN 0.717 nan 8.380 nan 0.000 0.499 294 G N 1.140 109.943 108.800 0.005 0.000 2.143 294 G HA2 -0.011 3.970 3.960 0.034 0.000 0.248 294 G HA3 -0.011 3.970 3.960 0.034 0.000 0.248 294 G C 0.137 175.030 174.900 -0.012 0.000 0.991 294 G CA 0.321 45.418 45.100 -0.006 0.000 0.689 294 G HN 0.971 nan 8.290 nan 0.000 0.522 295 A N -0.728 122.091 122.820 -0.001 0.000 2.304 295 A HA 0.814 5.155 4.320 0.034 0.000 0.301 295 A C 0.064 177.660 177.584 0.021 0.000 1.132 295 A CA -0.140 51.901 52.037 0.007 0.000 0.819 295 A CB 1.771 20.780 19.000 0.015 0.000 1.094 295 A HN 1.163 nan 8.150 nan 0.000 0.492 296 V N 3.283 123.210 119.914 0.023 0.000 2.357 296 V HA 0.284 4.425 4.120 0.034 0.000 0.281 296 V C -1.004 175.114 176.094 0.040 0.000 1.015 296 V CA 0.001 62.315 62.300 0.024 0.000 0.827 296 V CB 0.737 32.566 31.823 0.010 0.000 1.018 296 V HN 0.669 nan 8.190 nan 0.000 0.432 297 I N 4.987 125.590 120.570 0.055 0.000 2.307 297 I HA 0.349 4.540 4.170 0.034 0.000 0.289 297 I C 0.583 176.756 176.117 0.094 0.000 1.021 297 I CA -0.229 61.120 61.300 0.082 0.000 1.224 297 I CB 1.067 39.133 38.000 0.109 0.000 1.376 297 I HN 0.369 nan 8.210 nan 0.000 0.470 298 K N 5.722 126.172 120.400 0.083 0.000 2.416 298 K HA 0.154 4.494 4.320 0.034 0.000 0.283 298 K C -0.716 175.977 176.600 0.155 0.000 1.037 298 K CA 0.077 56.415 56.287 0.086 0.000 0.995 298 K CB 0.714 33.237 32.500 0.039 0.000 0.938 298 K HN 0.442 nan 8.250 nan 0.000 0.475 299 F N 5.081 125.025 119.950 -0.009 0.000 2.564 299 F HA 0.146 4.696 4.527 0.038 0.000 0.361 299 F C -0.349 175.439 175.800 -0.020 0.000 1.161 299 F CA -0.711 57.283 58.000 -0.009 0.000 1.198 299 F CB 0.362 39.363 39.000 0.002 0.000 1.424 299 F HN 0.545 nan 8.300 nan 0.000 0.517 300 D N 1.531 121.772 120.400 -0.266 0.000 2.563 300 D HA 0.154 4.815 4.640 0.034 0.000 0.256 300 D C 1.370 177.522 176.300 -0.247 0.000 1.400 300 D CA 0.341 54.218 54.000 -0.205 0.000 0.800 300 D CB -0.154 40.601 40.800 -0.074 0.000 1.145 300 D HN 0.646 nan 8.370 nan 0.000 0.501 301 G N 0.685 109.272 108.800 -0.355 0.000 2.269 301 G HA2 -0.091 3.889 3.960 0.034 0.000 0.277 301 G HA3 -0.091 3.889 3.960 0.034 0.000 0.277 301 G C 1.298 176.044 174.900 -0.257 0.000 1.008 301 G CA 0.952 45.851 45.100 -0.335 0.000 0.774 301 G HN 1.503 nan 8.290 nan 0.000 0.511 302 G N -1.078 107.612 108.800 -0.183 0.000 2.157 302 G HA2 -0.300 3.680 3.960 0.034 0.000 0.248 302 G HA3 -0.300 3.680 3.960 0.034 0.000 0.248 302 G C 0.831 175.689 174.900 -0.071 0.000 0.979 302 G CA 1.309 46.339 45.100 -0.118 0.000 0.650 302 G HN 1.055 nan 8.290 nan 0.000 0.529 303 E N -0.008 120.151 120.200 -0.069 0.000 2.038 303 E HA -0.205 4.165 4.350 0.034 0.000 0.195 303 E C 2.067 178.663 176.600 -0.007 0.000 1.000 303 E CA 1.764 58.145 56.400 -0.032 0.000 0.803 303 E CB -0.102 29.585 29.700 -0.023 0.000 0.750 303 E HN 0.467 nan 8.360 nan 0.000 0.448 304 E N 0.173 120.371 120.200 -0.003 0.000 2.038 304 E HA -0.191 4.180 4.350 0.034 0.000 0.195 304 E C 2.164 178.772 176.600 0.015 0.000 1.000 304 E CA 1.921 58.329 56.400 0.014 0.000 0.803 304 E CB -0.367 29.343 29.700 0.017 0.000 0.750 304 E HN 0.326 nan 8.360 nan 0.000 0.448 305 V N -0.492 119.425 119.914 0.006 0.000 2.407 305 V HA -0.182 3.959 4.120 0.034 0.000 0.248 305 V C 2.430 178.536 176.094 0.020 0.000 1.055 305 V CA 1.858 64.166 62.300 0.013 0.000 1.049 305 V CB -0.826 31.002 31.823 0.008 0.000 0.662 305 V HN 0.321 nan 8.190 nan 0.000 0.455 306 L N 0.914 122.145 121.223 0.013 0.000 1.976 306 L HA -0.108 4.253 4.340 0.034 0.000 0.209 306 L C 2.586 179.474 176.870 0.029 0.000 1.071 306 L CA 2.737 57.591 54.840 0.023 0.000 0.746 306 L CB -0.321 41.746 42.059 0.014 0.000 0.890 306 L HN 0.529 nan 8.230 nan 0.000 0.432 307 I N -2.580 118.005 120.570 0.024 0.000 2.394 307 I HA -0.164 4.027 4.170 0.034 0.000 0.251 307 I C 2.354 178.487 176.117 0.027 0.000 1.136 307 I CA 1.471 62.786 61.300 0.026 0.000 1.425 307 I CB -0.708 37.309 38.000 0.028 0.000 1.079 307 I HN 0.342 nan 8.210 nan 0.000 0.425 308 S N 1.139 116.857 115.700 0.030 0.000 2.489 308 S HA 0.142 4.632 4.470 0.034 0.000 0.228 308 S C 1.427 176.048 174.600 0.035 0.000 0.995 308 S CA 0.137 58.355 58.200 0.031 0.000 0.934 308 S CB -0.959 62.261 63.200 0.032 0.000 0.771 308 S HN 0.562 nan 8.310 nan 0.000 0.522 309 G N 1.538 110.365 108.800 0.045 0.000 2.351 309 G HA2 0.335 4.315 3.960 0.034 0.000 0.287 309 G HA3 0.335 4.315 3.960 0.034 0.000 0.287 309 G C 0.383 175.320 174.900 0.062 0.000 1.159 309 G CA -0.406 44.736 45.100 0.070 0.000 0.929 309 G HN 0.449 nan 8.290 nan 0.000 0.435 310 E N 2.146 122.375 120.200 0.048 0.000 2.108 310 E HA -0.247 4.124 4.350 0.034 0.000 0.203 310 E C 0.826 177.297 176.600 -0.215 0.000 1.022 310 E CA 1.473 57.811 56.400 -0.103 0.000 0.823 310 E CB -0.151 29.459 29.700 -0.150 0.000 0.744 310 E HN 0.588 nan 8.360 nan 0.000 0.456 311 F N 0.270 120.248 119.950 0.047 0.000 2.693 311 F HA 0.203 4.755 4.527 0.042 0.000 0.303 311 F C 1.370 177.216 175.800 0.076 0.000 1.097 311 F CA -0.353 57.687 58.000 0.065 0.000 1.330 311 F CB 0.265 39.313 39.000 0.081 0.000 1.067 311 F HN -0.011 nan 8.300 nan 0.000 0.565 312 N N 0.641 119.445 118.700 0.173 0.000 2.512 312 N HA -0.123 4.638 4.740 0.034 0.000 0.183 312 N C 1.342 176.913 175.510 0.102 0.000 1.073 312 N CA 1.010 54.139 53.050 0.133 0.000 0.911 312 N CB -0.351 38.190 38.487 0.091 0.000 0.964 312 N HN 0.421 nan 8.380 nan 0.000 0.447 313 D N -0.258 120.186 120.400 0.073 0.000 2.371 313 D HA -0.101 4.560 4.640 0.034 0.000 0.221 313 D C 1.252 177.592 176.300 0.066 0.000 0.986 313 D CA 0.188 54.215 54.000 0.045 0.000 0.899 313 D CB -0.217 40.583 40.800 0.001 0.000 0.902 313 D HN 0.061 nan 8.370 nan 0.000 0.530 314 L N 0.875 122.177 121.223 0.132 0.000 2.627 314 L HA 0.142 4.503 4.340 0.034 0.000 0.233 314 L C 2.233 179.213 176.870 0.184 0.000 1.144 314 L CA 0.296 55.227 54.840 0.151 0.000 0.892 314 L CB -0.730 41.508 42.059 0.299 0.000 1.039 314 L HN 0.165 nan 8.230 nan 0.000 0.442 315 R N -1.128 119.462 120.500 0.150 0.000 2.193 315 R HA -0.097 4.264 4.340 0.034 0.000 0.229 315 R C 1.164 177.536 176.300 0.121 0.000 1.110 315 R CA 0.923 57.113 56.100 0.149 0.000 0.988 315 R CB -0.223 30.141 30.300 0.107 0.000 0.871 315 R HN 0.075 nan 8.270 nan 0.000 0.458 316 K N 1.023 121.465 120.400 0.070 0.000 2.374 316 K HA 0.182 4.522 4.320 0.034 0.000 0.196 316 K C 0.084 176.683 176.600 -0.002 0.000 1.023 316 K CA -0.022 56.286 56.287 0.036 0.000 1.103 316 K CB 0.679 33.186 32.500 0.012 0.000 0.848 316 K HN 0.002 nan 8.250 nan 0.000 0.528 317 V N 3.642 123.533 119.914 -0.038 0.000 2.585 317 V HA -0.037 4.104 4.120 0.034 0.000 0.296 317 V C 0.863 176.885 176.094 -0.120 0.000 1.035 317 V CA 0.085 62.243 62.300 -0.237 0.000 1.084 317 V CB 0.514 31.938 31.823 -0.665 0.000 0.953 317 V HN 0.352 nan 8.190 nan 0.000 0.483 318 T N 2.573 117.052 114.554 -0.126 0.000 2.910 318 T HA 0.216 4.587 4.350 0.034 0.000 0.293 318 T C 1.137 175.908 174.700 0.118 0.000 1.015 318 T CA -0.637 61.474 62.100 0.018 0.000 1.094 318 T CB 1.180 70.045 68.868 -0.006 0.000 0.968 318 T HN 0.659 nan 8.240 nan 0.000 0.521 319 K N 1.380 121.898 120.400 0.196 0.000 2.097 319 K HA -0.290 4.050 4.320 0.034 0.000 0.214 319 K C 1.607 178.313 176.600 0.176 0.000 1.052 319 K CA 2.415 58.835 56.287 0.222 0.000 0.932 319 K CB -0.387 32.191 32.500 0.130 0.000 0.716 319 K HN 0.799 nan 8.250 nan 0.000 0.455 320 E N 0.482 120.738 120.200 0.093 0.000 2.072 320 E HA -0.130 4.240 4.350 0.034 0.000 0.191 320 E C 2.263 178.888 176.600 0.041 0.000 0.985 320 E CA 1.270 57.706 56.400 0.059 0.000 0.801 320 E CB -0.054 29.664 29.700 0.029 0.000 0.750 320 E HN 0.419 nan 8.360 nan 0.000 0.452 321 Q N -1.048 118.744 119.800 -0.012 0.000 2.167 321 Q HA -0.122 4.238 4.340 0.034 0.000 0.202 321 Q C 1.701 177.653 176.000 -0.080 0.000 0.970 321 Q CA 1.001 56.746 55.803 -0.096 0.000 0.855 321 Q CB -0.154 28.459 28.738 -0.209 0.000 0.911 321 Q HN 0.429 nan 8.270 nan 0.000 0.438 322 W N 1.069 122.375 121.300 0.010 0.000 2.381 322 W HA -0.168 4.509 4.660 0.028 0.000 0.301 322 W C 1.660 178.182 176.519 0.005 0.000 1.205 322 W CA 0.379 57.729 57.345 0.008 0.000 1.285 322 W CB 0.134 29.598 29.460 0.007 0.000 1.133 322 W HN 0.176 nan 8.180 nan 0.000 0.521 323 D N -0.491 120.052 120.400 0.239 0.000 2.104 323 D HA -0.185 4.475 4.640 0.034 0.000 0.194 323 D C 2.017 178.380 176.300 0.105 0.000 0.994 323 D CA 2.247 56.330 54.000 0.138 0.000 0.830 323 D CB -1.081 39.774 40.800 0.091 0.000 0.959 323 D HN 0.060 nan 8.370 nan 0.000 0.452 324 T N 1.140 115.740 114.554 0.075 0.000 2.684 324 T HA -0.101 4.269 4.350 0.034 0.000 0.267 324 T C 2.273 177.005 174.700 0.054 0.000 1.036 324 T CA 0.701 62.826 62.100 0.043 0.000 1.148 324 T CB -0.363 68.509 68.868 0.007 0.000 0.863 324 T HN 0.148 nan 8.240 nan 0.000 0.436 325 I N 1.018 121.628 120.570 0.068 0.000 2.264 325 I HA -0.161 4.030 4.170 0.034 0.000 0.248 325 I C 2.631 178.829 176.117 0.136 0.000 1.111 325 I CA 1.110 62.461 61.300 0.086 0.000 1.382 325 I CB -0.296 37.744 38.000 0.066 0.000 1.060 325 I HN 0.129 nan 8.210 nan 0.000 0.418 326 E N 0.544 120.845 120.200 0.168 0.000 2.152 326 E HA -0.195 4.175 4.350 0.034 0.000 0.192 326 E C 1.978 178.620 176.600 0.071 0.000 0.983 326 E CA 0.900 57.371 56.400 0.119 0.000 0.818 326 E CB -0.217 29.547 29.700 0.107 0.000 0.758 326 E HN 0.523 nan 8.360 nan 0.000 0.467 327 E N -0.078 120.160 120.200 0.063 0.000 2.204 327 E HA -0.123 4.248 4.350 0.034 0.000 0.195 327 E C 1.489 178.109 176.600 0.034 0.000 0.990 327 E CA 0.327 56.752 56.400 0.041 0.000 0.821 327 E CB 0.141 29.862 29.700 0.035 0.000 0.750 327 E HN 0.034 nan 8.360 nan 0.000 0.477 328 L N 0.221 121.468 121.223 0.039 0.000 2.270 328 L HA 0.122 4.482 4.340 0.034 0.000 0.210 328 L C 0.978 177.868 176.870 0.033 0.000 1.104 328 L CA 0.936 55.795 54.840 0.031 0.000 0.804 328 L CB -0.193 41.883 42.059 0.029 0.000 0.937 328 L HN 0.042 nan 8.230 nan 0.000 0.450 329 I N 0.000 120.595 120.570 0.042 0.000 2.984 329 I HA 0.000 4.191 4.170 0.034 0.000 0.288 329 I CA 0.000 61.322 61.300 0.036 0.000 1.566 329 I CB 0.000 38.027 38.000 0.045 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494