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 2p1i_1_B DATA FIRST_RESID 47 DATA SEQUENCE MYPEVWNFYK KAEASFWTAE EIDLSSDLKD FEKLNXXEKH FIKHVLAFFA DATA SEQUENCE ASXXXXXENL ASKFLREVEI IEAKKFYSFQ IAVENIHSET YSLLIDNYIK DATA SEQUENCE DEKERLNLFH AXXXXPAIKN KALWAAKWIN DTNSFAERIV ANACVEGILF DATA SEQUENCE SGSFCAIFWF KKQNKLHGLT FSNELISRDE GLHTDFNcLI YSLLENKLPE DATA SEQUENCE NVVQNIVKEA VEVERSFICE SLPCDLIGMN SRLMSQYIEF VADRLLEcLG DATA SEQUENCE CSKVFHSKNP FNW 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.241 176.300 -0.099 0.000 1.140 47 M CA 0.000 55.334 55.300 0.058 0.000 0.988 47 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 48 Y N 0.028 120.344 120.300 0.028 0.000 2.517 48 Y HA 0.399 4.950 4.550 0.003 0.000 0.346 48 Y C -2.259 173.714 175.900 0.122 0.000 1.113 48 Y CA -1.139 56.998 58.100 0.062 0.000 1.295 48 Y CB 0.726 39.225 38.460 0.066 0.000 1.094 48 Y HN 0.462 nan 8.280 nan 0.000 0.608 49 P HA -0.091 nan 4.420 nan 0.000 0.233 49 P C 0.991 178.464 177.300 0.288 0.000 1.167 49 P CA 1.124 64.374 63.100 0.250 0.000 0.770 49 P CB 0.754 32.541 31.700 0.146 0.000 0.837 50 E N 0.087 120.430 120.200 0.238 0.000 2.046 50 E HA -0.074 4.278 4.350 0.003 0.000 0.190 50 E C 1.997 178.806 176.600 0.348 0.000 0.982 50 E CA 0.744 57.289 56.400 0.241 0.000 0.800 50 E CB -0.178 29.619 29.700 0.161 0.000 0.756 50 E HN -0.058 nan 8.360 nan 0.000 0.449 51 V N 1.254 121.333 119.914 0.275 0.000 2.324 51 V HA -0.276 3.845 4.120 0.003 0.000 0.250 51 V C 2.004 178.426 176.094 0.547 0.000 1.060 51 V CA 1.855 64.325 62.300 0.283 0.000 1.042 51 V CB -0.756 31.189 31.823 0.203 0.000 0.650 51 V HN 0.556 nan 8.190 nan 0.000 0.450 52 W N 1.503 122.980 121.300 0.295 0.000 2.374 52 W HA -0.165 4.497 4.660 0.003 0.000 0.288 52 W C 2.140 178.857 176.519 0.330 0.000 1.218 52 W CA 1.545 59.064 57.345 0.291 0.000 1.245 52 W CB -0.102 29.470 29.460 0.187 0.000 1.126 52 W HN 0.428 nan 8.180 nan 0.000 0.545 53 N N 0.176 119.027 118.700 0.252 0.000 2.396 53 N HA -0.146 4.596 4.740 0.003 0.000 0.180 53 N C 1.398 176.891 175.510 -0.028 0.000 1.028 53 N CA 1.128 54.189 53.050 0.018 0.000 0.893 53 N CB -1.095 37.405 38.487 0.021 0.000 0.967 53 N HN 0.151 nan 8.380 nan 0.000 0.440 54 F N 0.534 120.597 119.950 0.189 0.000 2.186 54 F HA -0.108 4.420 4.527 0.002 0.000 0.299 54 F C 2.410 178.562 175.800 0.587 0.000 1.090 54 F CA 0.717 58.936 58.000 0.365 0.000 1.307 54 F CB -0.523 38.671 39.000 0.324 0.000 1.019 54 F HN 0.010 nan 8.300 nan 0.000 0.489 55 Y N 0.740 121.329 120.300 0.481 0.000 2.242 55 Y HA -0.176 4.375 4.550 0.003 0.000 0.291 55 Y C 2.187 177.842 175.900 -0.408 0.000 1.137 55 Y CA 1.500 59.599 58.100 -0.003 0.000 1.181 55 Y CB -0.150 38.215 38.460 -0.158 0.000 0.989 55 Y HN -0.224 nan 8.280 nan 0.000 0.527 56 K N 0.347 120.494 120.400 -0.423 0.000 2.296 56 K HA -0.069 4.253 4.320 0.003 0.000 0.200 56 K C 1.837 178.249 176.600 -0.314 0.000 1.048 56 K CA 0.826 56.831 56.287 -0.470 0.000 0.966 56 K CB -0.010 32.230 32.500 -0.433 0.000 0.754 56 K HN 0.100 nan 8.250 nan 0.000 0.466 57 K N 0.019 120.296 120.400 -0.205 0.000 2.137 57 K HA 0.174 4.496 4.320 0.003 0.000 0.202 57 K C 1.648 178.196 176.600 -0.087 0.000 1.052 57 K CA 1.062 57.280 56.287 -0.115 0.000 0.961 57 K CB -0.216 32.231 32.500 -0.087 0.000 0.741 57 K HN 0.033 nan 8.250 nan 0.000 0.452 58 A N 1.426 124.162 122.820 -0.140 0.000 1.841 58 A HA -0.194 4.127 4.320 0.003 0.000 0.214 58 A C 2.128 179.591 177.584 -0.202 0.000 1.195 58 A CA 1.892 53.834 52.037 -0.158 0.000 0.611 58 A CB -0.832 17.897 19.000 -0.452 0.000 0.835 58 A HN 0.596 nan 8.150 nan 0.000 0.443 59 E N 0.226 120.009 120.200 -0.695 0.000 2.085 59 E HA -0.115 4.237 4.350 0.003 0.000 0.194 59 E C 1.766 178.259 176.600 -0.179 0.000 0.994 59 E CA 1.256 57.239 56.400 -0.695 0.000 0.801 59 E CB -0.321 28.643 29.700 -1.226 0.000 0.743 59 E HN 0.453 nan 8.360 nan 0.000 0.453 60 A N 0.318 123.033 122.820 -0.175 0.000 2.235 60 A HA 0.056 4.377 4.320 0.003 0.000 0.208 60 A C 1.945 179.548 177.584 0.031 0.000 1.172 60 A CA 0.908 52.911 52.037 -0.057 0.000 0.786 60 A CB -0.113 18.840 19.000 -0.078 0.000 0.804 60 A HN 0.235 nan 8.150 nan 0.000 0.479 61 S N -1.712 114.034 115.700 0.077 0.000 2.701 61 S HA 0.315 4.786 4.470 0.003 0.000 0.242 61 S C -0.046 174.698 174.600 0.239 0.000 1.025 61 S CA -0.703 57.571 58.200 0.122 0.000 1.016 61 S CB -0.416 62.838 63.200 0.090 0.000 0.977 61 S HN 0.420 nan 8.310 nan 0.000 0.546 62 F N 4.165 124.197 119.950 0.136 0.000 2.602 62 F HA 0.360 4.889 4.527 0.003 0.000 0.367 62 F C 0.118 176.052 175.800 0.223 0.000 1.126 62 F CA 0.586 58.687 58.000 0.169 0.000 1.321 62 F CB 0.456 39.536 39.000 0.134 0.000 1.094 62 F HN 0.342 nan 8.300 nan 0.000 0.594 63 W N 4.500 125.424 121.300 -0.627 0.000 3.075 63 W HA 0.568 5.230 4.660 0.003 0.000 0.334 63 W C -2.043 174.147 176.519 -0.549 0.000 1.243 63 W CA -1.023 56.090 57.345 -0.388 0.000 1.170 63 W CB 0.887 30.188 29.460 -0.266 0.000 1.452 63 W HN 0.544 nan 8.180 nan 0.000 0.572 64 T N 0.239 114.648 114.554 -0.241 0.000 2.906 64 T HA 0.509 4.861 4.350 0.003 0.000 0.295 64 T C 0.967 175.573 174.700 -0.156 0.000 1.075 64 T CA 0.293 62.147 62.100 -0.410 0.000 1.005 64 T CB 1.720 70.495 68.868 -0.154 0.000 1.136 64 T HN 0.682 nan 8.240 nan 0.000 0.498 65 A N 1.735 124.394 122.820 -0.268 0.000 2.084 65 A HA -0.068 4.254 4.320 0.003 0.000 0.221 65 A C 1.844 179.445 177.584 0.029 0.000 1.161 65 A CA 1.549 53.535 52.037 -0.086 0.000 0.653 65 A CB -0.407 18.509 19.000 -0.140 0.000 0.802 65 A HN 0.854 nan 8.150 nan 0.000 0.457 66 E N 0.118 120.331 120.200 0.021 0.000 2.347 66 E HA -0.149 4.202 4.350 0.003 0.000 0.196 66 E C 1.066 177.724 176.600 0.096 0.000 1.008 66 E CA 0.898 57.324 56.400 0.043 0.000 0.852 66 E CB -0.277 29.437 29.700 0.024 0.000 0.783 66 E HN 0.794 nan 8.360 nan 0.000 0.505 67 E N 0.121 120.424 120.200 0.172 0.000 2.494 67 E HA 0.095 4.446 4.350 0.003 0.000 0.193 67 E C 1.471 178.245 176.600 0.291 0.000 1.074 67 E CA -0.090 56.439 56.400 0.214 0.000 0.867 67 E CB 0.141 30.003 29.700 0.269 0.000 0.924 67 E HN 0.234 nan 8.360 nan 0.000 0.502 68 I N -0.182 120.536 120.570 0.247 0.000 2.947 68 I HA -0.026 4.146 4.170 0.003 0.000 0.263 68 I C -0.158 176.023 176.117 0.107 0.000 1.130 68 I CA -0.018 61.447 61.300 0.274 0.000 1.448 68 I CB 0.349 38.453 38.000 0.174 0.000 1.222 68 I HN -0.067 nan 8.210 nan 0.000 0.453 69 D N 1.710 122.141 120.400 0.051 0.000 3.400 69 D HA -0.159 4.483 4.640 0.003 0.000 0.226 69 D C 0.401 176.699 176.300 -0.003 0.000 1.152 69 D CA 0.289 54.296 54.000 0.012 0.000 1.008 69 D CB -0.331 40.474 40.800 0.008 0.000 0.866 69 D HN 0.241 nan 8.370 nan 0.000 0.402 70 L N 0.324 121.520 121.223 -0.044 0.000 2.762 70 L HA 0.015 4.357 4.340 0.003 0.000 0.250 70 L C 2.121 179.051 176.870 0.100 0.000 1.160 70 L CA 0.287 55.062 54.840 -0.107 0.000 0.951 70 L CB -0.736 41.175 42.059 -0.248 0.000 1.148 70 L HN 0.292 nan 8.230 nan 0.000 0.424 71 S N -0.591 115.149 115.700 0.067 0.000 2.400 71 S HA -0.244 4.228 4.470 0.003 0.000 0.234 71 S C 1.804 176.435 174.600 0.051 0.000 1.049 71 S CA 1.960 60.186 58.200 0.044 0.000 1.039 71 S CB -0.365 62.848 63.200 0.021 0.000 0.856 71 S HN 0.536 nan 8.310 nan 0.000 0.465 72 S N 0.886 116.657 115.700 0.119 0.000 2.559 72 S HA 0.260 4.731 4.470 0.003 0.000 0.226 72 S C -0.787 173.690 174.600 -0.205 0.000 1.000 72 S CA -0.335 57.853 58.200 -0.019 0.000 0.948 72 S CB 0.321 63.520 63.200 -0.002 0.000 0.870 72 S HN 0.515 nan 8.310 nan 0.000 0.497 73 D N 1.011 121.057 120.400 -0.591 0.000 2.735 73 D HA 0.268 4.910 4.640 0.003 0.000 0.291 73 D C 0.004 175.852 176.300 -0.753 0.000 1.205 73 D CA -0.199 53.233 54.000 -0.946 0.000 0.777 73 D CB 0.958 41.033 40.800 -1.208 0.000 1.234 73 D HN 0.026 nan 8.370 nan 0.000 0.520 74 L N 0.650 121.699 121.223 -0.290 0.000 2.664 74 L HA 0.215 4.556 4.340 0.003 0.000 0.233 74 L C 1.740 178.614 176.870 0.007 0.000 1.113 74 L CA 0.778 55.554 54.840 -0.106 0.000 0.896 74 L CB 0.097 42.057 42.059 -0.164 0.000 1.163 74 L HN -0.008 nan 8.230 nan 0.000 0.497 75 K N -1.145 119.222 120.400 -0.055 0.000 2.097 75 K HA -0.104 4.218 4.320 0.003 0.000 0.205 75 K C 1.119 177.725 176.600 0.011 0.000 1.050 75 K CA 1.470 57.748 56.287 -0.015 0.000 0.938 75 K CB -0.420 32.058 32.500 -0.037 0.000 0.718 75 K HN 0.202 nan 8.250 nan 0.000 0.442 76 D N 1.147 121.538 120.400 -0.015 0.000 2.104 76 D HA -0.160 4.481 4.640 0.003 0.000 0.194 76 D C 1.692 178.048 176.300 0.093 0.000 0.994 76 D CA 0.980 54.992 54.000 0.020 0.000 0.830 76 D CB -0.433 40.362 40.800 -0.008 0.000 0.959 76 D HN 0.151 nan 8.370 nan 0.000 0.452 77 F N 1.223 121.190 119.950 0.029 0.000 2.234 77 F HA -0.119 4.410 4.527 0.003 0.000 0.299 77 F C 2.065 177.911 175.800 0.076 0.000 1.087 77 F CA 1.088 59.151 58.000 0.105 0.000 1.340 77 F CB 0.268 39.427 39.000 0.265 0.000 1.031 77 F HN -0.211 nan 8.300 nan 0.000 0.500 78 E N 0.183 120.519 120.200 0.227 0.000 2.158 78 E HA -0.124 4.228 4.350 0.003 0.000 0.191 78 E C 2.040 178.668 176.600 0.046 0.000 0.982 78 E CA 0.796 57.272 56.400 0.128 0.000 0.823 78 E CB -0.243 29.524 29.700 0.112 0.000 0.766 78 E HN 0.353 nan 8.360 nan 0.000 0.468 79 K N -0.042 120.378 120.400 0.034 0.000 2.217 79 K HA -0.053 4.269 4.320 0.003 0.000 0.202 79 K C 0.769 177.369 176.600 -0.000 0.000 1.051 79 K CA 0.030 56.325 56.287 0.014 0.000 0.952 79 K CB -0.012 32.495 32.500 0.011 0.000 0.736 79 K HN -0.008 nan 8.250 nan 0.000 0.453 80 L N 1.682 122.891 121.223 -0.024 0.000 2.356 80 L HA -0.128 4.213 4.340 0.003 0.000 0.241 80 L C 0.612 177.457 176.870 -0.042 0.000 1.242 80 L CA 0.672 55.485 54.840 -0.045 0.000 0.820 80 L CB -0.112 41.852 42.059 -0.159 0.000 1.124 80 L HN 0.369 nan 8.230 nan 0.000 0.584 85 K N 1.230 121.629 120.400 -0.002 0.000 1.985 85 K HA -0.117 4.205 4.320 0.003 0.000 0.210 85 K C 1.463 178.182 176.600 0.197 0.000 1.047 85 K CA 1.999 58.204 56.287 -0.137 0.000 0.932 85 K CB -1.309 31.137 32.500 -0.090 0.000 0.716 85 K HN 0.319 nan 8.250 nan 0.000 0.439 86 H N -1.815 117.291 119.070 0.060 0.000 2.555 86 H HA 0.094 4.652 4.556 0.002 0.000 0.269 86 H C 1.958 177.360 175.328 0.123 0.000 0.988 86 H CA 0.649 56.753 56.048 0.093 0.000 1.178 86 H CB 0.022 29.825 29.762 0.067 0.000 1.373 86 H HN 0.566 nan 8.280 nan 0.000 0.588 87 F N 1.708 121.748 119.950 0.151 0.000 2.128 87 F HA -0.136 4.394 4.527 0.004 0.000 0.295 87 F C 2.010 177.885 175.800 0.124 0.000 1.100 87 F CA 1.108 59.180 58.000 0.119 0.000 1.260 87 F CB -0.401 38.678 39.000 0.132 0.000 1.009 87 F HN -0.076 nan 8.300 nan 0.000 0.476 88 I N 0.855 121.543 120.570 0.197 0.000 2.142 88 I HA -0.283 3.888 4.170 0.003 0.000 0.240 88 I C 2.359 178.451 176.117 -0.043 0.000 1.078 88 I CA 1.565 62.888 61.300 0.038 0.000 1.343 88 I CB -0.900 37.180 38.000 0.133 0.000 1.046 88 I HN 0.070 nan 8.210 nan 0.000 0.405 89 K N -0.186 120.237 120.400 0.039 0.000 2.127 89 K HA -0.256 4.065 4.320 0.003 0.000 0.208 89 K C 2.202 178.721 176.600 -0.135 0.000 1.047 89 K CA 1.571 57.827 56.287 -0.051 0.000 0.927 89 K CB -0.298 32.109 32.500 -0.155 0.000 0.716 89 K HN 0.371 nan 8.250 nan 0.000 0.450 90 H N -0.322 118.621 119.070 -0.212 0.000 2.562 90 H HA 0.102 4.660 4.556 0.003 0.000 0.267 90 H C 1.836 176.995 175.328 -0.282 0.000 0.959 90 H CA 0.206 56.097 56.048 -0.262 0.000 1.204 90 H CB 0.246 29.849 29.762 -0.264 0.000 1.430 90 H HN -0.112 nan 8.280 nan 0.000 0.545 91 V N 1.009 120.774 119.914 -0.248 0.000 2.295 91 V HA -0.263 3.858 4.120 0.003 0.000 0.246 91 V C 2.622 178.717 176.094 0.001 0.000 1.049 91 V CA 1.603 63.724 62.300 -0.299 0.000 1.024 91 V CB -0.564 30.936 31.823 -0.538 0.000 0.648 91 V HN 0.311 nan 8.190 nan 0.000 0.447 92 L N 0.131 121.440 121.223 0.143 0.000 2.127 92 L HA -0.149 4.192 4.340 0.003 0.000 0.211 92 L C 2.540 179.525 176.870 0.192 0.000 1.089 92 L CA 1.615 56.617 54.840 0.269 0.000 0.757 92 L CB -0.754 41.437 42.059 0.220 0.000 0.899 92 L HN 0.359 nan 8.230 nan 0.000 0.434 93 A N -1.191 121.677 122.820 0.080 0.000 2.072 93 A HA -0.070 4.252 4.320 0.003 0.000 0.216 93 A C 2.143 179.949 177.584 0.371 0.000 1.156 93 A CA 0.504 52.453 52.037 -0.147 0.000 0.701 93 A CB -0.492 17.907 19.000 -1.002 0.000 0.816 93 A HN 0.375 nan 8.150 nan 0.000 0.458 94 F N -1.264 118.743 119.950 0.095 0.000 2.187 94 F HA -0.064 4.465 4.527 0.002 0.000 0.295 94 F C 1.856 177.620 175.800 -0.059 0.000 1.091 94 F CA 0.795 58.733 58.000 -0.104 0.000 1.308 94 F CB -0.004 38.757 39.000 -0.399 0.000 1.030 94 F HN 0.263 nan 8.300 nan 0.000 0.487 95 F N 0.754 120.640 119.950 -0.106 0.000 2.154 95 F HA -0.167 4.362 4.527 0.003 0.000 0.301 95 F C 1.880 177.486 175.800 -0.322 0.000 1.087 95 F CA 0.992 58.681 58.000 -0.520 0.000 1.274 95 F CB -1.035 37.238 39.000 -1.212 0.000 1.009 95 F HN -0.112 nan 8.300 nan 0.000 0.485 96 A N -1.025 121.894 122.820 0.165 0.000 3.175 96 A HA 0.705 5.027 4.320 0.003 0.000 0.289 96 A C 0.862 178.541 177.584 0.158 0.000 1.429 96 A CA 0.511 52.651 52.037 0.172 0.000 1.155 96 A CB -0.723 18.431 19.000 0.257 0.000 1.169 96 A HN 0.275 nan 8.150 nan 0.000 0.574 97 A N -0.339 122.529 122.820 0.079 0.000 1.660 97 A HA 0.503 4.825 4.320 0.003 0.000 0.204 97 A C 1.048 178.637 177.584 0.009 0.000 1.880 97 A CA 0.826 52.898 52.037 0.058 0.000 1.437 97 A CB -0.178 18.906 19.000 0.140 0.000 1.444 97 A HN 0.537 nan 8.150 nan 0.000 0.360 105 N N 3.959 122.687 118.700 0.046 0.000 2.425 105 N HA 0.401 5.143 4.740 0.003 0.000 0.268 105 N C -0.169 175.366 175.510 0.043 0.000 0.991 105 N CA -0.024 53.048 53.050 0.036 0.000 0.931 105 N CB 0.832 39.320 38.487 0.001 0.000 1.130 105 N HN 0.435 nan 8.380 nan 0.000 0.493 106 L N 3.208 124.481 121.223 0.083 0.000 2.692 106 L HA 0.295 4.637 4.340 0.003 0.000 0.175 106 L C 2.133 179.103 176.870 0.166 0.000 1.112 106 L CA 0.309 55.216 54.840 0.112 0.000 0.908 106 L CB -0.669 41.528 42.059 0.230 0.000 1.672 106 L HN 0.642 nan 8.230 nan 0.000 0.500 107 A N -0.613 122.391 122.820 0.306 0.000 1.978 107 A HA -0.238 4.083 4.320 0.003 0.000 0.220 107 A C 2.337 180.030 177.584 0.182 0.000 1.170 107 A CA 2.302 54.582 52.037 0.404 0.000 0.636 107 A CB -0.736 18.557 19.000 0.488 0.000 0.810 107 A HN 0.392 nan 8.150 nan 0.000 0.448 108 S N -0.838 114.917 115.700 0.092 0.000 2.419 108 S HA -0.136 4.336 4.470 0.003 0.000 0.233 108 S C 1.946 176.503 174.600 -0.072 0.000 1.016 108 S CA 1.423 59.636 58.200 0.022 0.000 0.974 108 S CB -0.261 62.948 63.200 0.015 0.000 0.786 108 S HN 0.483 nan 8.310 nan 0.000 0.492 109 K N 0.401 120.705 120.400 -0.160 0.000 2.155 109 K HA 0.044 4.365 4.320 0.003 0.000 0.203 109 K C 1.489 177.823 176.600 -0.442 0.000 1.052 109 K CA 1.058 57.146 56.287 -0.333 0.000 0.948 109 K CB -0.552 31.671 32.500 -0.461 0.000 0.728 109 K HN 0.550 nan 8.250 nan 0.000 0.448 110 F N 0.524 120.344 119.950 -0.216 0.000 2.473 110 F HA 0.067 4.596 4.527 0.002 0.000 0.294 110 F C 2.212 177.765 175.800 -0.413 0.000 1.103 110 F CA -0.004 57.759 58.000 -0.394 0.000 1.442 110 F CB -0.278 38.367 39.000 -0.593 0.000 1.097 110 F HN -0.126 nan 8.300 nan 0.000 0.547 111 L N 0.340 121.493 121.223 -0.117 0.000 2.079 111 L HA -0.254 4.088 4.340 0.003 0.000 0.210 111 L C 2.756 179.604 176.870 -0.037 0.000 1.081 111 L CA 1.426 56.251 54.840 -0.025 0.000 0.752 111 L CB -0.274 41.824 42.059 0.065 0.000 0.896 111 L HN 0.111 nan 8.230 nan 0.000 0.433 112 R N -0.490 119.962 120.500 -0.079 0.000 2.090 112 R HA -0.138 4.204 4.340 0.003 0.000 0.228 112 R C 2.027 178.258 176.300 -0.116 0.000 1.110 112 R CA 1.246 57.294 56.100 -0.086 0.000 0.973 112 R CB 0.017 30.256 30.300 -0.101 0.000 0.869 112 R HN 0.440 nan 8.270 nan 0.000 0.440 113 E N -0.036 120.052 120.200 -0.188 0.000 2.005 113 E HA -0.048 4.304 4.350 0.003 0.000 0.191 113 E C 0.196 176.697 176.600 -0.165 0.000 0.987 113 E CA 0.777 57.009 56.400 -0.279 0.000 0.814 113 E CB 0.081 29.420 29.700 -0.603 0.000 0.772 113 E HN 0.019 nan 8.360 nan 0.000 0.453 114 V N 3.854 123.712 119.914 -0.093 0.000 2.416 114 V HA -0.072 4.050 4.120 0.003 0.000 0.260 114 V C 0.535 176.649 176.094 0.034 0.000 1.018 114 V CA 0.767 63.099 62.300 0.052 0.000 1.120 114 V CB -0.194 31.713 31.823 0.141 0.000 1.081 114 V HN 0.211 nan 8.190 nan 0.000 0.474 115 E N 5.223 125.438 120.200 0.026 0.000 2.330 115 E HA 0.109 4.461 4.350 0.003 0.000 0.210 115 E C 0.147 176.746 176.600 -0.002 0.000 1.256 115 E CA 0.040 56.449 56.400 0.015 0.000 1.346 115 E CB -0.037 29.674 29.700 0.018 0.000 1.308 115 E HN 0.854 nan 8.360 nan 0.000 0.441 116 I N -2.581 117.972 120.570 -0.027 0.000 2.410 116 I HA 0.252 4.423 4.170 0.003 0.000 0.286 116 I C 0.895 177.013 176.117 0.002 0.000 1.009 116 I CA -0.794 60.450 61.300 -0.094 0.000 1.111 116 I CB 1.031 38.764 38.000 -0.445 0.000 1.262 116 I HN -0.228 nan 8.210 nan 0.000 0.443 117 I N 4.036 124.622 120.570 0.027 0.000 2.121 117 I HA -0.331 3.841 4.170 0.003 0.000 0.243 117 I C 2.096 178.270 176.117 0.094 0.000 1.047 117 I CA 1.992 63.321 61.300 0.049 0.000 1.308 117 I CB -0.547 37.463 38.000 0.016 0.000 1.015 117 I HN 0.712 nan 8.210 nan 0.000 0.410 118 E N 0.574 120.843 120.200 0.115 0.000 2.209 118 E HA -0.182 4.170 4.350 0.003 0.000 0.196 118 E C 2.134 178.937 176.600 0.339 0.000 0.993 118 E CA 1.469 58.019 56.400 0.250 0.000 0.819 118 E CB -0.554 29.326 29.700 0.300 0.000 0.745 118 E HN 0.628 nan 8.360 nan 0.000 0.477 119 A N 0.607 123.599 122.820 0.286 0.000 1.924 119 A HA 0.001 4.322 4.320 0.003 0.000 0.211 119 A C 1.860 179.768 177.584 0.539 0.000 1.198 119 A CA 0.745 53.060 52.037 0.463 0.000 0.657 119 A CB -0.129 19.122 19.000 0.419 0.000 0.852 119 A HN 0.061 nan 8.150 nan 0.000 0.454 120 K N 0.075 120.693 120.400 0.364 0.000 2.077 120 K HA -0.273 4.048 4.320 0.003 0.000 0.213 120 K C 2.105 178.887 176.600 0.303 0.000 1.051 120 K CA 2.103 58.574 56.287 0.308 0.000 0.929 120 K CB -0.152 32.448 32.500 0.167 0.000 0.715 120 K HN 0.325 nan 8.250 nan 0.000 0.451 121 K N 0.270 120.806 120.400 0.226 0.000 2.032 121 K HA -0.162 4.160 4.320 0.003 0.000 0.209 121 K C 1.806 178.589 176.600 0.306 0.000 1.048 121 K CA 1.504 57.859 56.287 0.114 0.000 0.927 121 K CB -0.346 32.098 32.500 -0.093 0.000 0.712 121 K HN 0.083 nan 8.250 nan 0.000 0.441 122 F N -0.493 119.583 119.950 0.211 0.000 2.146 122 F HA -0.141 4.387 4.527 0.002 0.000 0.298 122 F C 1.487 177.214 175.800 -0.122 0.000 1.096 122 F CA 1.381 59.409 58.000 0.047 0.000 1.275 122 F CB -0.144 38.592 39.000 -0.439 0.000 1.008 122 F HN 0.076 nan 8.300 nan 0.000 0.480 123 Y N -0.124 120.323 120.300 0.245 0.000 2.184 123 Y HA -0.204 4.347 4.550 0.002 0.000 0.290 123 Y C 3.017 178.985 175.900 0.114 0.000 1.129 123 Y CA 1.530 59.725 58.100 0.159 0.000 1.144 123 Y CB -1.248 37.334 38.460 0.203 0.000 0.995 123 Y HN 0.138 nan 8.280 nan 0.000 0.513 124 S N -0.344 115.534 115.700 0.297 0.000 2.402 124 S HA -0.295 4.177 4.470 0.003 0.000 0.233 124 S C 1.868 176.567 174.600 0.165 0.000 1.030 124 S CA 1.543 59.867 58.200 0.205 0.000 1.003 124 S CB -0.995 62.325 63.200 0.200 0.000 0.813 124 S HN 0.434 nan 8.310 nan 0.000 0.477 125 F N 1.506 121.469 119.950 0.022 0.000 2.473 125 F HA 0.272 4.800 4.527 0.002 0.000 0.294 125 F C 2.642 178.332 175.800 -0.183 0.000 1.103 125 F CA 0.687 58.643 58.000 -0.074 0.000 1.442 125 F CB -0.306 38.615 39.000 -0.132 0.000 1.097 125 F HN 0.241 nan 8.300 nan 0.000 0.547 126 Q N 0.560 120.283 119.800 -0.129 0.000 2.061 126 Q HA -0.212 4.130 4.340 0.003 0.000 0.204 126 Q C 2.113 178.068 176.000 -0.074 0.000 0.984 126 Q CA 2.493 58.158 55.803 -0.230 0.000 0.846 126 Q CB -0.208 28.390 28.738 -0.232 0.000 0.902 126 Q HN 0.531 nan 8.270 nan 0.000 0.421 127 I N 0.181 120.743 120.570 -0.013 0.000 2.394 127 I HA -0.202 3.970 4.170 0.003 0.000 0.251 127 I C 2.387 178.462 176.117 -0.071 0.000 1.136 127 I CA 0.763 62.067 61.300 0.007 0.000 1.425 127 I CB -0.506 37.516 38.000 0.036 0.000 1.079 127 I HN 0.191 nan 8.210 nan 0.000 0.425 128 A N 1.083 123.807 122.820 -0.159 0.000 1.845 128 A HA -0.134 4.187 4.320 0.003 0.000 0.215 128 A C 2.436 179.855 177.584 -0.274 0.000 1.195 128 A CA 1.871 53.773 52.037 -0.225 0.000 0.616 128 A CB -1.081 17.709 19.000 -0.350 0.000 0.832 128 A HN 0.213 nan 8.150 nan 0.000 0.443 129 V N -0.063 119.652 119.914 -0.333 0.000 2.594 129 V HA -0.227 3.895 4.120 0.003 0.000 0.253 129 V C 2.445 178.296 176.094 -0.405 0.000 1.069 129 V CA 2.368 64.399 62.300 -0.449 0.000 1.082 129 V CB -0.730 30.940 31.823 -0.255 0.000 0.680 129 V HN 0.677 nan 8.190 nan 0.000 0.469 130 E N 0.298 120.472 120.200 -0.045 0.000 2.158 130 E HA -0.094 4.258 4.350 0.003 0.000 0.191 130 E C 2.074 178.703 176.600 0.049 0.000 0.982 130 E CA 0.974 57.512 56.400 0.231 0.000 0.823 130 E CB -0.170 29.659 29.700 0.215 0.000 0.766 130 E HN 0.680 nan 8.360 nan 0.000 0.468 131 N N 0.092 118.745 118.700 -0.079 0.000 2.188 131 N HA -0.127 4.615 4.740 0.003 0.000 0.184 131 N C 1.524 176.908 175.510 -0.209 0.000 1.018 131 N CA 0.806 53.792 53.050 -0.108 0.000 0.858 131 N CB 0.017 38.438 38.487 -0.111 0.000 0.989 131 N HN 0.183 nan 8.380 nan 0.000 0.426 132 I N 1.456 121.784 120.570 -0.403 0.000 2.394 132 I HA -0.217 3.955 4.170 0.003 0.000 0.251 132 I C 1.972 177.737 176.117 -0.588 0.000 1.136 132 I CA 1.280 62.208 61.300 -0.619 0.000 1.425 132 I CB -1.035 36.336 38.000 -1.049 0.000 1.079 132 I HN 0.284 nan 8.210 nan 0.000 0.425 133 H N -0.395 118.531 119.070 -0.240 0.000 2.353 133 H HA -0.097 4.461 4.556 0.003 0.000 0.300 133 H C 2.507 177.843 175.328 0.013 0.000 1.090 133 H CA 1.519 57.526 56.048 -0.068 0.000 1.327 133 H CB -0.322 29.485 29.762 0.075 0.000 1.383 133 H HN 0.210 nan 8.280 nan 0.000 0.508 134 S N 0.235 116.007 115.700 0.119 0.000 2.356 134 S HA -0.169 4.303 4.470 0.003 0.000 0.223 134 S C 2.154 176.802 174.600 0.081 0.000 1.032 134 S CA 1.428 59.711 58.200 0.137 0.000 1.005 134 S CB -0.049 63.187 63.200 0.060 0.000 0.867 134 S HN 0.619 nan 8.310 nan 0.000 0.449 135 E N -0.122 120.060 120.200 -0.030 0.000 2.110 135 E HA -0.144 4.208 4.350 0.003 0.000 0.193 135 E C 1.740 178.311 176.600 -0.048 0.000 0.988 135 E CA 1.609 57.978 56.400 -0.051 0.000 0.804 135 E CB -0.484 29.150 29.700 -0.109 0.000 0.745 135 E HN 0.460 nan 8.360 nan 0.000 0.458 136 T N 0.231 114.725 114.554 -0.100 0.000 2.720 136 T HA -0.158 4.194 4.350 0.003 0.000 0.268 136 T C 1.374 176.004 174.700 -0.117 0.000 1.037 136 T CA 1.593 63.616 62.100 -0.130 0.000 1.144 136 T CB -0.409 68.358 68.868 -0.168 0.000 0.864 136 T HN 0.293 nan 8.240 nan 0.000 0.444 137 Y N 0.911 121.217 120.300 0.011 0.000 2.220 137 Y HA -0.012 4.539 4.550 0.002 0.000 0.291 137 Y C 3.034 178.979 175.900 0.075 0.000 1.129 137 Y CA 0.737 58.861 58.100 0.040 0.000 1.161 137 Y CB -0.784 37.705 38.460 0.047 0.000 0.997 137 Y HN 0.130 nan 8.280 nan 0.000 0.522 138 S N -0.060 115.761 115.700 0.201 0.000 2.359 138 S HA -0.208 4.263 4.470 0.003 0.000 0.224 138 S C 2.129 176.785 174.600 0.093 0.000 1.035 138 S CA 1.335 59.614 58.200 0.132 0.000 1.018 138 S CB -0.666 62.571 63.200 0.062 0.000 0.876 138 S HN 0.327 nan 8.310 nan 0.000 0.448 139 L N 1.185 122.437 121.223 0.049 0.000 2.012 139 L HA -0.056 4.285 4.340 0.003 0.000 0.210 139 L C 2.093 178.983 176.870 0.034 0.000 1.073 139 L CA 1.524 56.374 54.840 0.016 0.000 0.748 139 L CB -0.736 41.311 42.059 -0.019 0.000 0.891 139 L HN 0.297 nan 8.230 nan 0.000 0.431 140 L N -0.634 120.636 121.223 0.078 0.000 2.017 140 L HA -0.206 4.136 4.340 0.003 0.000 0.208 140 L C 2.396 179.407 176.870 0.236 0.000 1.073 140 L CA 1.876 56.822 54.840 0.178 0.000 0.745 140 L CB -0.933 41.259 42.059 0.221 0.000 0.894 140 L HN 0.251 nan 8.230 nan 0.000 0.432 141 I N -0.786 119.909 120.570 0.208 0.000 2.454 141 I HA -0.254 3.918 4.170 0.003 0.000 0.254 141 I C 2.039 178.212 176.117 0.093 0.000 1.156 141 I CA 1.162 62.562 61.300 0.166 0.000 1.433 141 I CB -0.448 37.673 38.000 0.201 0.000 1.082 141 I HN 0.240 nan 8.210 nan 0.000 0.432 142 D N 0.931 121.371 120.400 0.066 0.000 2.219 142 D HA -0.145 4.496 4.640 0.003 0.000 0.205 142 D C 1.902 178.180 176.300 -0.037 0.000 0.970 142 D CA 1.241 55.251 54.000 0.016 0.000 0.851 142 D CB 0.063 40.869 40.800 0.009 0.000 0.943 142 D HN 0.301 nan 8.370 nan 0.000 0.488 143 N N -1.339 117.313 118.700 -0.081 0.000 2.499 143 N HA -0.044 4.698 4.740 0.003 0.000 0.182 143 N C 1.290 176.602 175.510 -0.330 0.000 1.034 143 N CA 0.254 53.178 53.050 -0.211 0.000 0.882 143 N CB -0.077 38.235 38.487 -0.292 0.000 1.125 143 N HN 0.291 nan 8.380 nan 0.000 0.436 144 Y N 1.049 121.177 120.300 -0.287 0.000 2.373 144 Y HA 0.163 4.716 4.550 0.004 0.000 0.293 144 Y C 1.223 176.862 175.900 -0.435 0.000 1.129 144 Y CA 0.701 58.425 58.100 -0.626 0.000 1.226 144 Y CB 0.253 38.329 38.460 -0.640 0.000 1.000 144 Y HN -0.058 nan 8.280 nan 0.000 0.549 145 I N -0.887 119.648 120.570 -0.058 0.000 3.083 145 I HA 0.107 4.278 4.170 0.003 0.000 0.336 145 I C 0.901 177.006 176.117 -0.019 0.000 1.497 145 I CA -0.129 61.154 61.300 -0.027 0.000 0.936 145 I CB 0.493 38.479 38.000 -0.023 0.000 1.671 145 I HN -0.077 nan 8.210 nan 0.000 0.535 146 K N 0.927 121.303 120.400 -0.040 0.000 2.059 146 K HA -0.135 4.187 4.320 0.003 0.000 0.212 146 K C 0.349 176.944 176.600 -0.010 0.000 1.050 146 K CA 1.386 57.653 56.287 -0.033 0.000 0.927 146 K CB 0.027 32.498 32.500 -0.049 0.000 0.714 146 K HN 0.397 nan 8.250 nan 0.000 0.447 147 D N 0.810 121.210 120.400 -0.001 0.000 2.249 147 D HA -0.006 4.635 4.640 0.003 0.000 0.246 147 D C -0.095 176.212 176.300 0.012 0.000 1.114 147 D CA 0.089 54.093 54.000 0.007 0.000 0.854 147 D CB 1.518 42.324 40.800 0.010 0.000 1.132 147 D HN 0.161 nan 8.370 nan 0.000 0.461 148 E N 1.548 121.756 120.200 0.015 0.000 2.461 148 E HA -0.077 4.274 4.350 0.003 0.000 0.196 148 E C 1.049 177.663 176.600 0.024 0.000 1.129 148 E CA 0.080 56.493 56.400 0.022 0.000 0.902 148 E CB -0.015 29.701 29.700 0.026 0.000 0.963 148 E HN 0.390 nan 8.360 nan 0.000 0.503 149 K N 1.062 121.474 120.400 0.020 0.000 2.706 149 K HA -0.010 4.312 4.320 0.003 0.000 0.217 149 K C 0.960 177.573 176.600 0.021 0.000 1.019 149 K CA 0.402 56.702 56.287 0.022 0.000 1.181 149 K CB -0.053 32.461 32.500 0.022 0.000 0.940 149 K HN 0.073 nan 8.250 nan 0.000 0.491 150 E N -1.114 119.097 120.200 0.017 0.000 2.820 150 E HA 0.002 4.354 4.350 0.003 0.000 0.210 150 E C 1.843 178.434 176.600 -0.016 0.000 1.005 150 E CA 0.466 56.862 56.400 -0.006 0.000 1.678 150 E CB 0.152 29.836 29.700 -0.026 0.000 2.013 150 E HN 0.492 nan 8.360 nan 0.000 1.011 151 R N 1.824 122.340 120.500 0.027 0.000 2.198 151 R HA -0.142 4.199 4.340 0.003 0.000 0.258 151 R C 2.133 178.522 176.300 0.149 0.000 1.173 151 R CA 1.746 57.916 56.100 0.118 0.000 0.991 151 R CB -0.583 29.859 30.300 0.237 0.000 0.879 151 R HN 0.125 nan 8.270 nan 0.000 0.460 152 L N -0.148 121.130 121.223 0.092 0.000 2.017 152 L HA -0.119 4.223 4.340 0.003 0.000 0.208 152 L C 2.120 179.045 176.870 0.092 0.000 1.073 152 L CA 1.427 56.324 54.840 0.094 0.000 0.745 152 L CB -0.610 41.486 42.059 0.063 0.000 0.894 152 L HN 0.344 nan 8.230 nan 0.000 0.432 153 N N -0.529 118.194 118.700 0.039 0.000 2.203 153 N HA 0.002 4.743 4.740 0.003 0.000 0.207 153 N C 1.275 176.761 175.510 -0.041 0.000 1.130 153 N CA 0.009 53.078 53.050 0.031 0.000 0.861 153 N CB 0.468 38.971 38.487 0.028 0.000 1.005 153 N HN 0.094 nan 8.380 nan 0.000 0.507 154 L N 0.118 121.261 121.223 -0.134 0.000 1.972 154 L HA 0.149 4.490 4.340 0.003 0.000 0.209 154 L C 1.548 178.258 176.870 -0.266 0.000 1.125 154 L CA 1.465 56.060 54.840 -0.409 0.000 0.784 154 L CB -1.550 40.155 42.059 -0.591 0.000 0.902 154 L HN -0.015 nan 8.230 nan 0.000 0.444 155 F N -0.145 119.783 119.950 -0.038 0.000 2.069 155 F HA -0.210 4.319 4.527 0.003 0.000 0.298 155 F C 1.076 177.011 175.800 0.225 0.000 1.113 155 F CA 0.926 58.977 58.000 0.085 0.000 1.214 155 F CB -0.686 38.347 39.000 0.056 0.000 0.978 155 F HN 0.241 nan 8.300 nan 0.000 0.474 156 H N 0.307 119.502 119.070 0.207 0.000 2.899 156 H HA 0.522 5.079 4.556 0.003 0.000 0.303 156 H C 0.233 175.617 175.328 0.094 0.000 1.042 156 H CA -0.061 56.067 56.048 0.133 0.000 1.479 156 H CB -0.006 29.814 29.762 0.097 0.000 1.493 156 H HN 0.378 nan 8.280 nan 0.000 0.534 163 A N 0.354 123.271 122.820 0.162 0.000 1.972 163 A HA -0.104 4.218 4.320 0.003 0.000 0.219 163 A C 1.955 179.799 177.584 0.433 0.000 1.169 163 A CA 1.377 53.682 52.037 0.446 0.000 0.635 163 A CB -0.666 18.848 19.000 0.858 0.000 0.810 163 A HN 0.198 nan 8.150 nan 0.000 0.446 164 I N 0.074 120.816 120.570 0.287 0.000 2.394 164 I HA -0.186 3.986 4.170 0.003 0.000 0.251 164 I C 2.476 178.683 176.117 0.150 0.000 1.136 164 I CA 1.717 63.131 61.300 0.191 0.000 1.425 164 I CB -0.713 37.393 38.000 0.176 0.000 1.079 164 I HN 0.512 nan 8.210 nan 0.000 0.425 165 K N 1.370 121.848 120.400 0.130 0.000 2.026 165 K HA -0.218 4.103 4.320 0.003 0.000 0.208 165 K C 1.644 178.318 176.600 0.124 0.000 1.048 165 K CA 1.655 58.004 56.287 0.103 0.000 0.929 165 K CB -0.143 32.401 32.500 0.073 0.000 0.713 165 K HN 0.267 nan 8.250 nan 0.000 0.439 166 N N 1.574 120.358 118.700 0.141 0.000 2.058 166 N HA -0.174 4.568 4.740 0.003 0.000 0.191 166 N C 1.790 177.425 175.510 0.208 0.000 1.037 166 N CA 1.314 54.449 53.050 0.142 0.000 0.848 166 N CB -0.371 38.167 38.487 0.085 0.000 1.021 166 N HN 0.307 nan 8.380 nan 0.000 0.422 167 K N 0.643 121.194 120.400 0.251 0.000 2.074 167 K HA -0.076 4.245 4.320 0.003 0.000 0.209 167 K C 1.892 178.649 176.600 0.263 0.000 1.048 167 K CA 1.485 57.921 56.287 0.248 0.000 0.926 167 K CB -0.086 32.488 32.500 0.124 0.000 0.713 167 K HN 0.163 nan 8.250 nan 0.000 0.444 168 A N 0.746 123.679 122.820 0.188 0.000 1.872 168 A HA -0.053 4.268 4.320 0.003 0.000 0.214 168 A C 2.077 179.756 177.584 0.158 0.000 1.187 168 A CA 1.004 53.133 52.037 0.154 0.000 0.614 168 A CB -0.523 18.541 19.000 0.106 0.000 0.826 168 A HN 0.279 nan 8.150 nan 0.000 0.442 169 L N -2.464 118.852 121.223 0.155 0.000 2.131 169 L HA -0.186 4.156 4.340 0.003 0.000 0.210 169 L C 2.437 179.397 176.870 0.151 0.000 1.092 169 L CA 1.465 56.376 54.840 0.118 0.000 0.759 169 L CB -0.401 41.714 42.059 0.092 0.000 0.903 169 L HN 0.754 nan 8.230 nan 0.000 0.435 170 W N 0.581 121.915 121.300 0.057 0.000 2.381 170 W HA -0.180 4.484 4.660 0.005 0.000 0.301 170 W C 2.493 179.103 176.519 0.151 0.000 1.205 170 W CA 1.539 58.952 57.345 0.113 0.000 1.285 170 W CB -0.092 29.471 29.460 0.172 0.000 1.133 170 W HN 0.094 nan 8.180 nan 0.000 0.521 171 A N 0.553 123.537 122.820 0.274 0.000 1.978 171 A HA -0.076 4.246 4.320 0.003 0.000 0.220 171 A C 2.044 179.614 177.584 -0.023 0.000 1.170 171 A CA 2.313 54.408 52.037 0.096 0.000 0.636 171 A CB -1.371 17.739 19.000 0.184 0.000 0.810 171 A HN 0.395 nan 8.150 nan 0.000 0.448 172 A N -0.713 122.095 122.820 -0.020 0.000 1.970 172 A HA -0.042 4.280 4.320 0.003 0.000 0.216 172 A C 2.119 179.606 177.584 -0.161 0.000 1.170 172 A CA 1.642 53.640 52.037 -0.065 0.000 0.645 172 A CB -0.294 18.684 19.000 -0.036 0.000 0.816 172 A HN 0.499 nan 8.150 nan 0.000 0.447 173 K N -1.601 118.632 120.400 -0.278 0.000 2.076 173 K HA -0.107 4.215 4.320 0.003 0.000 0.204 173 K C 1.663 177.876 176.600 -0.645 0.000 1.051 173 K CA 1.315 57.289 56.287 -0.522 0.000 0.949 173 K CB -0.130 31.928 32.500 -0.737 0.000 0.726 173 K HN 0.690 nan 8.250 nan 0.000 0.443 174 W N 0.701 121.791 121.300 -0.350 0.000 2.846 174 W HA 0.265 4.926 4.660 0.002 0.000 0.273 174 W C 0.933 177.311 176.519 -0.235 0.000 1.081 174 W CA -0.762 56.373 57.345 -0.349 0.000 1.692 174 W CB -0.066 29.028 29.460 -0.609 0.000 1.106 174 W HN -0.170 nan 8.180 nan 0.000 0.577 175 I N 1.935 122.483 120.570 -0.036 0.000 3.211 175 I HA -0.072 4.100 4.170 0.003 0.000 0.297 175 I C 0.689 176.794 176.117 -0.020 0.000 1.095 175 I CA -0.174 61.124 61.300 -0.003 0.000 1.239 175 I CB 0.040 38.043 38.000 0.005 0.000 1.455 175 I HN 0.070 nan 8.210 nan 0.000 0.630 176 N N 2.327 121.006 118.700 -0.036 0.000 2.693 176 N HA -0.241 4.501 4.740 0.003 0.000 0.255 176 N C -0.496 174.981 175.510 -0.055 0.000 0.975 176 N CA 0.859 53.869 53.050 -0.066 0.000 0.792 176 N CB -1.184 37.273 38.487 -0.050 0.000 0.931 176 N HN 0.560 nan 8.380 nan 0.000 0.541 177 D N -1.038 119.338 120.400 -0.040 0.000 2.549 177 D HA 0.317 4.958 4.640 0.003 0.000 0.270 177 D C 0.015 176.301 176.300 -0.023 0.000 1.181 177 D CA -0.103 53.878 54.000 -0.032 0.000 1.070 177 D CB 1.306 42.096 40.800 -0.018 0.000 1.154 177 D HN 0.044 nan 8.370 nan 0.000 0.602 178 T N 0.599 115.143 114.554 -0.017 0.000 3.585 178 T HA 0.292 4.643 4.350 0.003 0.000 0.252 178 T C -0.263 174.442 174.700 0.008 0.000 1.382 178 T CA -0.410 61.684 62.100 -0.009 0.000 1.584 178 T CB -0.518 68.338 68.868 -0.021 0.000 0.892 178 T HN 0.412 nan 8.240 nan 0.000 0.671 179 N N 0.790 119.512 118.700 0.036 0.000 3.366 179 N HA 0.363 5.105 4.740 0.003 0.000 0.263 179 N C -0.787 174.776 175.510 0.089 0.000 1.086 179 N CA -0.164 52.917 53.050 0.053 0.000 1.261 179 N CB 1.192 39.708 38.487 0.050 0.000 1.115 179 N HN 0.218 nan 8.380 nan 0.000 1.031 180 S N -0.198 115.579 115.700 0.128 0.000 2.538 180 S HA 0.363 4.834 4.470 0.003 0.000 0.288 180 S C -0.375 174.377 174.600 0.254 0.000 1.108 180 S CA -0.614 57.685 58.200 0.166 0.000 0.971 180 S CB 1.019 64.303 63.200 0.139 0.000 1.041 180 S HN 0.337 nan 8.310 nan 0.000 0.483 181 F N 3.787 123.795 119.950 0.097 0.000 2.293 181 F HA 0.165 4.693 4.527 0.003 0.000 0.297 181 F C 2.012 177.907 175.800 0.158 0.000 1.089 181 F CA 1.246 59.327 58.000 0.135 0.000 1.377 181 F CB -0.910 38.161 39.000 0.117 0.000 1.051 181 F HN 0.676 nan 8.300 nan 0.000 0.511 182 A N 0.566 123.383 122.820 -0.004 0.000 1.873 182 A HA -0.288 4.034 4.320 0.003 0.000 0.218 182 A C 2.215 179.825 177.584 0.044 0.000 1.193 182 A CA 2.146 54.165 52.037 -0.030 0.000 0.629 182 A CB -1.198 17.828 19.000 0.043 0.000 0.826 182 A HN 0.497 nan 8.150 nan 0.000 0.447 183 E N -0.741 119.519 120.200 0.101 0.000 2.049 183 E HA -0.242 4.109 4.350 0.003 0.000 0.198 183 E C 2.362 179.028 176.600 0.110 0.000 1.007 183 E CA 1.709 58.165 56.400 0.093 0.000 0.809 183 E CB -0.141 29.690 29.700 0.217 0.000 0.749 183 E HN 0.590 nan 8.360 nan 0.000 0.450 184 R N 0.200 120.847 120.500 0.246 0.000 2.094 184 R HA -0.170 4.172 4.340 0.003 0.000 0.239 184 R C 2.496 179.034 176.300 0.397 0.000 1.137 184 R CA 1.792 58.111 56.100 0.365 0.000 0.943 184 R CB -0.590 30.022 30.300 0.520 0.000 0.850 184 R HN 0.298 nan 8.270 nan 0.000 0.433 185 I N 0.508 121.247 120.570 0.283 0.000 2.286 185 I HA -0.232 3.940 4.170 0.003 0.000 0.248 185 I C 2.319 178.420 176.117 -0.027 0.000 1.115 185 I CA 1.103 62.416 61.300 0.021 0.000 1.392 185 I CB -0.600 37.324 38.000 -0.127 0.000 1.065 185 I HN -0.030 nan 8.210 nan 0.000 0.418 186 V N 1.590 121.447 119.914 -0.095 0.000 2.261 186 V HA -0.274 3.848 4.120 0.003 0.000 0.246 186 V C 2.930 178.959 176.094 -0.107 0.000 1.047 186 V CA 2.086 64.265 62.300 -0.202 0.000 1.015 186 V CB -1.074 30.551 31.823 -0.330 0.000 0.642 186 V HN 0.505 nan 8.190 nan 0.000 0.446 187 A N 0.552 123.309 122.820 -0.105 0.000 1.908 187 A HA -0.302 4.020 4.320 0.003 0.000 0.218 187 A C 2.092 179.792 177.584 0.195 0.000 1.181 187 A CA 2.390 54.395 52.037 -0.053 0.000 0.627 187 A CB -0.861 18.015 19.000 -0.207 0.000 0.818 187 A HN 0.600 nan 8.150 nan 0.000 0.445 188 N N 0.332 119.164 118.700 0.220 0.000 2.244 188 N HA -0.041 4.701 4.740 0.003 0.000 0.183 188 N C 1.644 177.291 175.510 0.229 0.000 1.016 188 N CA 1.666 54.895 53.050 0.299 0.000 0.866 188 N CB -0.416 38.312 38.487 0.401 0.000 0.980 188 N HN 0.347 nan 8.380 nan 0.000 0.430 189 A N -0.410 122.487 122.820 0.127 0.000 2.019 189 A HA -0.097 4.224 4.320 0.003 0.000 0.219 189 A C 2.573 180.225 177.584 0.113 0.000 1.164 189 A CA 1.293 53.383 52.037 0.089 0.000 0.644 189 A CB -0.953 18.039 19.000 -0.014 0.000 0.805 189 A HN 0.534 nan 8.150 nan 0.000 0.449 190 C N -1.772 117.620 119.300 0.154 0.000 2.486 190 C HA 0.003 4.465 4.460 0.003 0.000 0.279 190 C C 2.667 177.781 174.990 0.206 0.000 1.302 190 C CA 0.702 59.823 59.018 0.171 0.000 1.720 190 C CB -1.106 26.794 27.740 0.266 0.000 2.030 190 C HN 0.453 nan 8.230 nan 0.000 0.490 191 V N 0.842 120.957 119.914 0.335 0.000 2.282 191 V HA -0.245 3.877 4.120 0.003 0.000 0.249 191 V C 1.861 178.136 176.094 0.302 0.000 1.057 191 V CA 2.023 64.520 62.300 0.328 0.000 1.032 191 V CB -0.526 31.528 31.823 0.385 0.000 0.645 191 V HN 0.627 nan 8.190 nan 0.000 0.447 192 E N -1.274 119.102 120.200 0.293 0.000 2.437 192 E HA 0.272 4.624 4.350 0.003 0.000 0.195 192 E C 1.252 178.001 176.600 0.248 0.000 1.029 192 E CA 0.440 57.020 56.400 0.299 0.000 0.948 192 E CB 0.544 30.432 29.700 0.313 0.000 1.082 192 E HN 0.616 nan 8.360 nan 0.000 0.456 193 G N -0.147 108.783 108.800 0.215 0.000 2.625 193 G HA2 0.031 3.992 3.960 0.003 0.000 0.215 193 G HA3 0.031 3.992 3.960 0.003 0.000 0.215 193 G C 1.125 176.113 174.900 0.148 0.000 1.465 193 G CA -0.139 45.058 45.100 0.163 0.000 0.567 193 G HN 0.056 nan 8.290 nan 0.000 1.088 194 I N 1.473 122.096 120.570 0.088 0.000 2.429 194 I HA 0.256 4.428 4.170 0.003 0.000 0.247 194 I C 0.691 176.832 176.117 0.041 0.000 1.099 194 I CA 0.296 61.612 61.300 0.026 0.000 1.422 194 I CB -0.028 37.926 38.000 -0.077 0.000 1.112 194 I HN -0.056 nan 8.210 nan 0.000 0.430 195 L N 1.376 122.611 121.223 0.020 0.000 2.456 195 L HA 0.039 4.381 4.340 0.003 0.000 0.272 195 L C 0.287 177.179 176.870 0.036 0.000 1.189 195 L CA -0.065 54.735 54.840 -0.066 0.000 0.846 195 L CB 0.118 42.073 42.059 -0.173 0.000 1.111 195 L HN 0.262 nan 8.230 nan 0.000 0.475 196 F N 0.018 119.957 119.950 -0.019 0.000 2.778 196 F HA -0.363 4.166 4.527 0.003 0.000 0.399 196 F C 2.144 177.776 175.800 -0.279 0.000 0.604 196 F CA 1.153 58.958 58.000 -0.325 0.000 1.106 196 F CB -1.668 36.968 39.000 -0.606 0.000 1.643 196 F HN 0.606 nan 8.300 nan 0.000 0.290 197 S N 0.220 116.059 115.700 0.231 0.000 2.374 197 S HA -0.146 4.326 4.470 0.003 0.000 0.227 197 S C 2.379 177.179 174.600 0.334 0.000 1.037 197 S CA 1.854 60.305 58.200 0.418 0.000 1.024 197 S CB -0.760 62.669 63.200 0.383 0.000 0.861 197 S HN 0.681 nan 8.310 nan 0.000 0.456 198 G N 0.401 109.321 108.800 0.200 0.000 2.446 198 G HA2 -0.175 3.787 3.960 0.003 0.000 0.217 198 G HA3 -0.175 3.787 3.960 0.003 0.000 0.217 198 G C 1.615 176.608 174.900 0.156 0.000 1.168 198 G CA 1.261 46.431 45.100 0.117 0.000 0.771 198 G HN 0.611 nan 8.290 nan 0.000 0.551 199 S N 0.601 116.397 115.700 0.160 0.000 2.406 199 S HA 0.032 4.504 4.470 0.003 0.000 0.228 199 S C 1.989 176.838 174.600 0.414 0.000 1.020 199 S CA 0.715 59.029 58.200 0.191 0.000 0.965 199 S CB -0.411 62.744 63.200 -0.075 0.000 0.798 199 S HN 0.431 nan 8.310 nan 0.000 0.488 200 F N 0.945 121.210 119.950 0.524 0.000 2.146 200 F HA -0.128 4.401 4.527 0.002 0.000 0.298 200 F C 2.946 179.092 175.800 0.575 0.000 1.096 200 F CA 0.553 58.882 58.000 0.548 0.000 1.275 200 F CB -0.487 38.819 39.000 0.511 0.000 1.008 200 F HN 0.318 nan 8.300 nan 0.000 0.480 201 C N 0.516 120.134 119.300 0.529 0.000 2.440 201 C HA -0.046 4.415 4.460 0.003 0.000 0.278 201 C C 3.049 178.281 174.990 0.404 0.000 1.295 201 C CA 1.128 60.345 59.018 0.332 0.000 1.738 201 C CB -1.366 26.190 27.740 -0.307 0.000 1.987 201 C HN 0.458 nan 8.230 nan 0.000 0.492 202 A N 0.235 123.270 122.820 0.359 0.000 2.019 202 A HA -0.016 4.306 4.320 0.003 0.000 0.219 202 A C 2.075 179.950 177.584 0.486 0.000 1.164 202 A CA 1.704 53.940 52.037 0.331 0.000 0.644 202 A CB -0.597 18.637 19.000 0.391 0.000 0.805 202 A HN 0.678 nan 8.150 nan 0.000 0.449 203 I N -2.037 118.890 120.570 0.594 0.000 2.500 203 I HA -0.142 4.030 4.170 0.003 0.000 0.252 203 I C 1.951 178.310 176.117 0.404 0.000 1.142 203 I CA 0.953 62.587 61.300 0.556 0.000 1.451 203 I CB -0.530 37.743 38.000 0.454 0.000 1.093 203 I HN 0.273 nan 8.210 nan 0.000 0.430 204 F N 0.380 120.546 119.950 0.359 0.000 2.202 204 F HA -0.257 4.272 4.527 0.003 0.000 0.301 204 F C 2.414 178.322 175.800 0.180 0.000 1.082 204 F CA 1.468 59.638 58.000 0.282 0.000 1.313 204 F CB -0.545 38.661 39.000 0.344 0.000 1.024 204 F HN 0.261 nan 8.300 nan 0.000 0.495 205 W N 0.191 121.568 121.300 0.127 0.000 2.342 205 W HA -0.281 4.382 4.660 0.005 0.000 0.297 205 W C 1.612 177.957 176.519 -0.290 0.000 1.213 205 W CA 1.712 58.919 57.345 -0.232 0.000 1.251 205 W CB -0.668 28.561 29.460 -0.384 0.000 1.136 205 W HN 0.109 nan 8.180 nan 0.000 0.526 206 F N 0.528 120.523 119.950 0.074 0.000 2.367 206 F HA -0.065 4.465 4.527 0.006 0.000 0.298 206 F C 2.472 178.235 175.800 -0.063 0.000 1.094 206 F CA 1.305 59.292 58.000 -0.021 0.000 1.409 206 F CB -0.650 38.410 39.000 0.100 0.000 1.064 206 F HN -0.279 nan 8.300 nan 0.000 0.528 207 K N 0.672 121.150 120.400 0.130 0.000 2.147 207 K HA -0.214 4.108 4.320 0.003 0.000 0.205 207 K C 2.078 178.648 176.600 -0.050 0.000 1.049 207 K CA 1.027 57.349 56.287 0.057 0.000 0.936 207 K CB -0.031 32.516 32.500 0.078 0.000 0.722 207 K HN -0.094 nan 8.250 nan 0.000 0.446 208 K N 1.312 121.591 120.400 -0.202 0.000 2.360 208 K HA -0.115 4.206 4.320 0.003 0.000 0.201 208 K C 1.082 177.449 176.600 -0.389 0.000 1.046 208 K CA 1.406 57.447 56.287 -0.411 0.000 0.945 208 K CB 0.122 32.120 32.500 -0.837 0.000 0.750 208 K HN 0.264 nan 8.250 nan 0.000 0.464 209 Q N 0.283 119.899 119.800 -0.307 0.000 2.220 209 Q HA 0.145 4.487 4.340 0.003 0.000 0.205 209 Q C -0.679 175.266 176.000 -0.092 0.000 0.865 209 Q CA -0.123 55.548 55.803 -0.220 0.000 0.960 209 Q CB 0.265 28.881 28.738 -0.202 0.000 1.097 209 Q HN 0.247 nan 8.270 nan 0.000 0.493 210 N N 1.468 120.130 118.700 -0.064 0.000 2.725 210 N HA -0.189 4.553 4.740 0.003 0.000 0.251 210 N C -1.097 174.421 175.510 0.014 0.000 1.031 210 N CA 1.124 54.162 53.050 -0.021 0.000 0.720 210 N CB -1.180 37.285 38.487 -0.036 0.000 0.930 210 N HN 0.292 nan 8.380 nan 0.000 0.543 211 K N -0.202 120.234 120.400 0.060 0.000 2.444 211 K HA 0.609 4.930 4.320 0.003 0.000 0.252 211 K C 0.175 176.867 176.600 0.153 0.000 0.993 211 K CA -1.051 55.292 56.287 0.093 0.000 0.847 211 K CB 1.597 34.169 32.500 0.120 0.000 1.340 211 K HN 0.120 nan 8.250 nan 0.000 0.446 212 L N 2.722 124.053 121.223 0.181 0.000 3.601 212 L HA -0.225 4.117 4.340 0.003 0.000 0.469 212 L C -0.070 177.123 176.870 0.539 0.000 1.294 212 L CA 0.543 55.652 54.840 0.449 0.000 0.829 212 L CB -2.356 39.917 42.059 0.357 0.000 1.628 212 L HN 1.001 nan 8.230 nan 0.000 0.868 213 H N -1.412 117.709 119.070 0.086 0.000 1.694 213 H HA -0.064 4.494 4.556 0.002 0.000 0.323 213 H C 1.331 176.725 175.328 0.110 0.000 0.802 213 H CA 0.398 56.485 56.048 0.065 0.000 1.074 213 H CB -1.222 28.561 29.762 0.034 0.000 1.518 213 H HN 0.889 nan 8.280 nan 0.000 0.270 214 G N 1.038 109.913 108.800 0.126 0.000 2.189 214 G HA2 -0.410 3.552 3.960 0.003 0.000 0.267 214 G HA3 -0.410 3.552 3.960 0.003 0.000 0.267 214 G C 0.864 175.730 174.900 -0.057 0.000 0.975 214 G CA 0.386 45.551 45.100 0.109 0.000 0.644 214 G HN 0.612 nan 8.290 nan 0.000 0.537 215 L N 1.316 122.526 121.223 -0.022 0.000 2.093 215 L HA 0.126 4.468 4.340 0.003 0.000 0.208 215 L C 2.942 179.811 176.870 -0.002 0.000 1.085 215 L CA 3.460 58.326 54.840 0.043 0.000 0.755 215 L CB -0.560 41.586 42.059 0.144 0.000 0.904 215 L HN 0.653 nan 8.230 nan 0.000 0.435 216 T N -4.469 110.101 114.554 0.027 0.000 3.037 216 T HA -0.079 4.273 4.350 0.003 0.000 0.252 216 T C 1.751 176.374 174.700 -0.128 0.000 1.073 216 T CA 0.512 62.570 62.100 -0.070 0.000 1.091 216 T CB -0.692 68.159 68.868 -0.029 0.000 0.935 216 T HN 0.245 nan 8.240 nan 0.000 0.488 217 F N 3.617 123.461 119.950 -0.177 0.000 2.163 217 F HA 0.047 4.575 4.527 0.002 0.000 0.297 217 F C 2.477 178.092 175.800 -0.309 0.000 1.094 217 F CA 1.332 59.204 58.000 -0.213 0.000 1.290 217 F CB -0.610 38.294 39.000 -0.160 0.000 1.017 217 F HN 0.302 nan 8.300 nan 0.000 0.483 218 S N 0.488 115.827 115.700 -0.602 0.000 2.348 218 S HA -0.293 4.178 4.470 0.003 0.000 0.221 218 S C 1.972 176.210 174.600 -0.604 0.000 1.033 218 S CA 1.405 59.157 58.200 -0.747 0.000 1.010 218 S CB -1.472 61.460 63.200 -0.446 0.000 0.891 218 S HN 0.587 nan 8.310 nan 0.000 0.442 219 N N 1.881 120.336 118.700 -0.408 0.000 2.247 219 N HA -0.225 4.517 4.740 0.003 0.000 0.189 219 N C 1.627 176.888 175.510 -0.415 0.000 1.009 219 N CA 1.935 54.794 53.050 -0.318 0.000 0.872 219 N CB -0.407 37.970 38.487 -0.182 0.000 0.980 219 N HN 0.712 nan 8.380 nan 0.000 0.436 220 E N -0.563 119.355 120.200 -0.470 0.000 2.072 220 E HA -0.077 4.275 4.350 0.003 0.000 0.190 220 E C 1.893 178.280 176.600 -0.355 0.000 0.982 220 E CA 1.061 57.263 56.400 -0.331 0.000 0.803 220 E CB -0.016 29.550 29.700 -0.224 0.000 0.755 220 E HN 0.461 nan 8.360 nan 0.000 0.453 221 L N 0.462 121.310 121.223 -0.625 0.000 2.044 221 L HA -0.102 4.240 4.340 0.003 0.000 0.205 221 L C 2.456 179.074 176.870 -0.420 0.000 1.075 221 L CA 0.902 55.298 54.840 -0.740 0.000 0.747 221 L CB -0.648 40.473 42.059 -1.564 0.000 0.903 221 L HN 0.134 nan 8.230 nan 0.000 0.435 222 I N 0.645 121.006 120.570 -0.348 0.000 2.226 222 I HA -0.259 3.912 4.170 0.003 0.000 0.245 222 I C 2.943 178.736 176.117 -0.540 0.000 1.100 222 I CA 1.579 62.721 61.300 -0.263 0.000 1.374 222 I CB -0.505 37.375 38.000 -0.201 0.000 1.057 222 I HN 0.336 nan 8.210 nan 0.000 0.413 223 S N 1.306 116.607 115.700 -0.664 0.000 2.368 223 S HA -0.228 4.243 4.470 0.003 0.000 0.224 223 S C 2.235 176.669 174.600 -0.276 0.000 1.029 223 S CA 0.948 58.742 58.200 -0.675 0.000 0.988 223 S CB -0.523 62.485 63.200 -0.321 0.000 0.838 223 S HN 0.412 nan 8.310 nan 0.000 0.462 224 R N 1.194 121.590 120.500 -0.173 0.000 2.081 224 R HA -0.121 4.220 4.340 0.003 0.000 0.235 224 R C 1.433 177.686 176.300 -0.078 0.000 1.131 224 R CA 1.931 57.983 56.100 -0.080 0.000 0.960 224 R CB -0.598 29.663 30.300 -0.065 0.000 0.856 224 R HN 0.396 nan 8.270 nan 0.000 0.436 225 D N 0.463 120.797 120.400 -0.111 0.000 2.097 225 D HA -0.127 4.514 4.640 0.003 0.000 0.197 225 D C 1.695 177.749 176.300 -0.410 0.000 0.984 225 D CA 1.092 55.050 54.000 -0.069 0.000 0.826 225 D CB -0.126 40.793 40.800 0.198 0.000 0.973 225 D HN 0.215 nan 8.370 nan 0.000 0.460 226 E N 0.108 120.045 120.200 -0.439 0.000 2.418 226 E HA -0.024 4.328 4.350 0.003 0.000 0.197 226 E C 2.038 178.546 176.600 -0.153 0.000 1.026 226 E CA 0.460 56.602 56.400 -0.429 0.000 0.862 226 E CB -0.104 29.529 29.700 -0.113 0.000 0.799 226 E HN 0.318 nan 8.360 nan 0.000 0.518 227 G N 1.486 110.237 108.800 -0.081 0.000 2.402 227 G HA2 -0.223 3.738 3.960 0.003 0.000 0.216 227 G HA3 -0.223 3.738 3.960 0.003 0.000 0.216 227 G C 1.644 176.621 174.900 0.128 0.000 1.162 227 G CA 0.506 45.631 45.100 0.041 0.000 0.777 227 G HN 0.263 nan 8.290 nan 0.000 0.539 228 L N 0.193 121.513 121.223 0.162 0.000 2.046 228 L HA -0.059 4.283 4.340 0.003 0.000 0.208 228 L C 2.639 179.845 176.870 0.560 0.000 1.077 228 L CA 2.166 57.257 54.840 0.418 0.000 0.747 228 L CB -0.743 41.618 42.059 0.504 0.000 0.896 228 L HN 0.477 nan 8.230 nan 0.000 0.432 229 H N -1.849 117.412 119.070 0.319 0.000 2.462 229 H HA -0.061 4.497 4.556 0.003 0.000 0.292 229 H C 1.798 177.253 175.328 0.211 0.000 1.049 229 H CA 0.985 57.207 56.048 0.290 0.000 1.334 229 H CB -0.261 29.659 29.762 0.263 0.000 1.404 229 H HN 0.442 nan 8.280 nan 0.000 0.544 230 T N 0.598 115.316 114.554 0.273 0.000 2.770 230 T HA -0.133 4.219 4.350 0.003 0.000 0.263 230 T C 1.382 176.149 174.700 0.113 0.000 1.039 230 T CA 1.365 63.568 62.100 0.171 0.000 1.142 230 T CB -0.324 68.622 68.868 0.130 0.000 0.868 230 T HN 0.279 nan 8.240 nan 0.000 0.435 231 D N 0.407 120.890 120.400 0.140 0.000 2.221 231 D HA -0.024 4.617 4.640 0.003 0.000 0.204 231 D C 1.456 177.660 176.300 -0.161 0.000 0.982 231 D CA 0.575 54.627 54.000 0.085 0.000 0.857 231 D CB -0.339 40.647 40.800 0.310 0.000 0.934 231 D HN 0.316 nan 8.370 nan 0.000 0.475 232 F N 1.309 121.049 119.950 -0.351 0.000 2.074 232 F HA -0.062 4.466 4.527 0.002 0.000 0.293 232 F C 1.958 177.495 175.800 -0.438 0.000 1.116 232 F CA 1.036 58.599 58.000 -0.727 0.000 1.212 232 F CB -0.141 38.372 39.000 -0.812 0.000 0.998 232 F HN -0.102 nan 8.300 nan 0.000 0.471 233 N N -0.162 118.536 118.700 -0.004 0.000 2.334 233 N HA -0.227 4.515 4.740 0.003 0.000 0.187 233 N C 1.926 177.370 175.510 -0.110 0.000 1.016 233 N CA 1.442 54.473 53.050 -0.032 0.000 0.879 233 N CB -0.778 37.731 38.487 0.037 0.000 0.965 233 N HN 0.355 nan 8.380 nan 0.000 0.438 234 c N 0.616 119.138 118.600 -0.129 0.000 2.446 234 c HA -0.035 4.536 4.570 0.003 0.000 0.277 234 c C 2.722 176.740 174.090 -0.120 0.000 1.275 234 c CA 0.043 56.319 56.329 -0.089 0.000 1.727 234 c CB -1.073 41.394 42.510 -0.072 0.000 2.010 234 c HN 0.367 nan 8.230 nan 0.000 0.486 235 L N 0.672 121.712 121.223 -0.305 0.000 2.093 235 L HA -0.013 4.328 4.340 0.003 0.000 0.208 235 L C 1.966 178.661 176.870 -0.292 0.000 1.085 235 L CA 1.831 56.463 54.840 -0.348 0.000 0.755 235 L CB -0.722 40.941 42.059 -0.660 0.000 0.904 235 L HN 0.223 nan 8.230 nan 0.000 0.435 236 I N -1.906 118.473 120.570 -0.319 0.000 2.546 236 I HA -0.263 3.909 4.170 0.003 0.000 0.255 236 I C 2.179 178.229 176.117 -0.112 0.000 1.163 236 I CA 1.093 62.275 61.300 -0.198 0.000 1.457 236 I CB -0.572 37.352 38.000 -0.126 0.000 1.092 236 I HN 0.301 nan 8.210 nan 0.000 0.434 237 Y N 0.162 120.340 120.300 -0.203 0.000 2.337 237 Y HA -0.175 4.377 4.550 0.003 0.000 0.293 237 Y C 2.711 178.530 175.900 -0.136 0.000 1.123 237 Y CA 1.226 59.221 58.100 -0.175 0.000 1.201 237 Y CB -0.013 38.355 38.460 -0.152 0.000 1.011 237 Y HN 0.182 nan 8.280 nan 0.000 0.545 238 S N -0.365 115.279 115.700 -0.093 0.000 2.447 238 S HA -0.100 4.372 4.470 0.003 0.000 0.233 238 S C 1.336 175.850 174.600 -0.144 0.000 1.006 238 S CA 1.163 59.283 58.200 -0.133 0.000 0.957 238 S CB -0.464 62.693 63.200 -0.071 0.000 0.773 238 S HN 0.510 nan 8.310 nan 0.000 0.507 239 L N 0.812 121.957 121.223 -0.130 0.000 2.728 239 L HA 0.482 4.824 4.340 0.003 0.000 0.238 239 L C 0.183 176.994 176.870 -0.097 0.000 1.143 239 L CA -0.365 54.430 54.840 -0.075 0.000 0.937 239 L CB 0.298 42.362 42.059 0.009 0.000 1.225 239 L HN 0.259 nan 8.230 nan 0.000 0.507 240 L N 0.070 121.180 121.223 -0.189 0.000 2.461 240 L HA 0.007 4.349 4.340 0.003 0.000 0.272 240 L C 1.253 178.014 176.870 -0.183 0.000 1.197 240 L CA 0.792 55.503 54.840 -0.214 0.000 0.836 240 L CB 0.801 42.658 42.059 -0.336 0.000 1.105 240 L HN 0.124 nan 8.230 nan 0.000 0.477 241 E N 1.296 121.420 120.200 -0.127 0.000 2.022 241 E HA 0.017 4.368 4.350 0.003 0.000 0.190 241 E C -0.158 176.380 176.600 -0.104 0.000 0.973 241 E CA 1.004 57.355 56.400 -0.082 0.000 0.816 241 E CB 0.073 29.752 29.700 -0.035 0.000 0.781 241 E HN 0.560 nan 8.360 nan 0.000 0.456 242 N N 1.664 120.307 118.700 -0.095 0.000 2.801 242 N HA 0.164 4.906 4.740 0.003 0.000 0.235 242 N C -1.076 174.369 175.510 -0.108 0.000 1.069 242 N CA -0.169 52.834 53.050 -0.078 0.000 0.946 242 N CB 0.917 39.385 38.487 -0.031 0.000 1.212 242 N HN -0.077 nan 8.380 nan 0.000 0.509 243 K N 0.807 121.104 120.400 -0.172 0.000 2.219 243 K HA 0.298 4.620 4.320 0.003 0.000 0.258 243 K C 0.215 176.812 176.600 -0.005 0.000 1.008 243 K CA -0.293 55.856 56.287 -0.231 0.000 0.928 243 K CB 0.726 32.967 32.500 -0.432 0.000 0.983 243 K HN 0.343 nan 8.250 nan 0.000 0.484 244 L N 3.514 124.845 121.223 0.180 0.000 2.464 244 L HA 0.229 4.570 4.340 0.003 0.000 0.264 244 L C -1.806 175.133 176.870 0.114 0.000 1.199 244 L CA -1.850 53.083 54.840 0.155 0.000 0.818 244 L CB 0.541 42.699 42.059 0.164 0.000 1.102 244 L HN 0.541 nan 8.230 nan 0.000 0.473 245 P HA 0.065 nan 4.420 nan 0.000 0.276 245 P C 0.306 177.635 177.300 0.048 0.000 1.235 245 P CA -0.276 62.857 63.100 0.055 0.000 0.772 245 P CB 0.700 32.427 31.700 0.045 0.000 0.871 246 E N 2.464 122.691 120.200 0.044 0.000 2.236 246 E HA -0.336 4.016 4.350 0.003 0.000 0.205 246 E C 1.142 177.747 176.600 0.009 0.000 1.028 246 E CA 1.581 57.995 56.400 0.023 0.000 0.827 246 E CB -0.041 29.674 29.700 0.025 0.000 0.735 246 E HN 0.512 nan 8.360 nan 0.000 0.470 247 N N -0.383 118.331 118.700 0.023 0.000 2.043 247 N HA -0.175 4.567 4.740 0.003 0.000 0.193 247 N C 2.003 177.531 175.510 0.030 0.000 1.037 247 N CA 1.660 54.728 53.050 0.030 0.000 0.851 247 N CB -0.098 38.413 38.487 0.040 0.000 1.027 247 N HN 0.044 nan 8.380 nan 0.000 0.422 248 V N 1.307 121.239 119.914 0.029 0.000 2.379 248 V HA -0.131 3.991 4.120 0.003 0.000 0.245 248 V C 2.472 178.511 176.094 -0.092 0.000 1.044 248 V CA 1.026 63.341 62.300 0.026 0.000 1.036 248 V CB -0.384 31.475 31.823 0.060 0.000 0.664 248 V HN 0.095 nan 8.190 nan 0.000 0.453 249 V N -0.123 119.723 119.914 -0.113 0.000 2.332 249 V HA -0.371 3.750 4.120 0.003 0.000 0.248 249 V C 2.487 178.479 176.094 -0.170 0.000 1.055 249 V CA 2.254 64.434 62.300 -0.199 0.000 1.038 249 V CB -0.803 30.900 31.823 -0.200 0.000 0.651 249 V HN 0.578 nan 8.190 nan 0.000 0.450 250 Q N -0.146 119.600 119.800 -0.090 0.000 2.170 250 Q HA -0.201 4.141 4.340 0.003 0.000 0.203 250 Q C 2.124 178.108 176.000 -0.028 0.000 0.976 250 Q CA 1.777 57.547 55.803 -0.055 0.000 0.858 250 Q CB -0.250 28.478 28.738 -0.017 0.000 0.907 250 Q HN 0.702 nan 8.270 nan 0.000 0.433 251 N N 0.550 119.247 118.700 -0.006 0.000 2.058 251 N HA -0.144 4.598 4.740 0.003 0.000 0.191 251 N C 1.608 177.164 175.510 0.077 0.000 1.037 251 N CA 1.208 54.319 53.050 0.101 0.000 0.848 251 N CB -0.266 38.363 38.487 0.238 0.000 1.021 251 N HN 0.160 nan 8.380 nan 0.000 0.422 252 I N 0.209 120.599 120.570 -0.300 0.000 2.113 252 I HA -0.287 3.884 4.170 0.003 0.000 0.242 252 I C 1.963 178.044 176.117 -0.060 0.000 1.064 252 I CA 1.098 62.032 61.300 -0.610 0.000 1.320 252 I CB -0.385 37.054 38.000 -0.935 0.000 1.028 252 I HN -0.016 nan 8.210 nan 0.000 0.406 253 V N 0.265 120.127 119.914 -0.087 0.000 2.379 253 V HA -0.243 3.879 4.120 0.003 0.000 0.245 253 V C 2.403 178.479 176.094 -0.030 0.000 1.044 253 V CA 1.668 63.939 62.300 -0.048 0.000 1.036 253 V CB -0.709 31.059 31.823 -0.091 0.000 0.664 253 V HN 0.355 nan 8.190 nan 0.000 0.453 254 K N 0.186 120.588 120.400 0.004 0.000 1.991 254 K HA -0.252 4.069 4.320 0.003 0.000 0.212 254 K C 2.205 178.814 176.600 0.015 0.000 1.049 254 K CA 2.140 58.433 56.287 0.011 0.000 0.932 254 K CB -0.275 32.255 32.500 0.050 0.000 0.717 254 K HN 0.521 nan 8.250 nan 0.000 0.441 255 E N 0.227 120.515 120.200 0.146 0.000 2.118 255 E HA -0.208 4.143 4.350 0.003 0.000 0.195 255 E C 1.957 178.434 176.600 -0.205 0.000 0.992 255 E CA 1.065 57.578 56.400 0.188 0.000 0.804 255 E CB -0.109 29.978 29.700 0.646 0.000 0.741 255 E HN 0.360 nan 8.360 nan 0.000 0.458 256 A N 0.665 123.303 122.820 -0.304 0.000 1.902 256 A HA -0.163 4.158 4.320 0.003 0.000 0.217 256 A C 2.467 179.732 177.584 -0.532 0.000 1.181 256 A CA 1.239 52.792 52.037 -0.806 0.000 0.623 256 A CB -0.605 18.146 19.000 -0.415 0.000 0.818 256 A HN 0.133 nan 8.150 nan 0.000 0.443 257 V N -0.265 119.465 119.914 -0.307 0.000 2.307 257 V HA -0.207 3.914 4.120 0.003 0.000 0.245 257 V C 2.608 178.525 176.094 -0.295 0.000 1.045 257 V CA 2.380 64.522 62.300 -0.264 0.000 1.024 257 V CB -0.634 31.072 31.823 -0.195 0.000 0.651 257 V HN 0.631 nan 8.190 nan 0.000 0.449 258 E N -0.015 120.037 120.200 -0.247 0.000 2.106 258 E HA -0.141 4.210 4.350 0.003 0.000 0.192 258 E C 2.067 178.471 176.600 -0.326 0.000 0.984 258 E CA 1.103 57.369 56.400 -0.223 0.000 0.806 258 E CB -0.351 29.277 29.700 -0.119 0.000 0.750 258 E HN 0.339 nan 8.360 nan 0.000 0.458 259 V N 0.573 120.239 119.914 -0.414 0.000 2.261 259 V HA -0.266 3.856 4.120 0.003 0.000 0.246 259 V C 2.376 177.873 176.094 -0.995 0.000 1.047 259 V CA 2.222 64.209 62.300 -0.521 0.000 1.015 259 V CB -0.531 30.971 31.823 -0.535 0.000 0.642 259 V HN 0.351 nan 8.190 nan 0.000 0.446 260 E N 0.415 120.075 120.200 -0.901 0.000 2.085 260 E HA -0.238 4.113 4.350 0.003 0.000 0.194 260 E C 2.319 178.344 176.600 -0.959 0.000 0.994 260 E CA 1.596 57.349 56.400 -1.077 0.000 0.801 260 E CB -0.291 29.154 29.700 -0.426 0.000 0.743 260 E HN 0.429 nan 8.360 nan 0.000 0.453 261 R N 0.170 120.332 120.500 -0.564 0.000 2.105 261 R HA -0.118 4.224 4.340 0.003 0.000 0.239 261 R C 2.565 178.652 176.300 -0.356 0.000 1.135 261 R CA 1.549 57.437 56.100 -0.354 0.000 0.967 261 R CB -0.628 29.526 30.300 -0.244 0.000 0.861 261 R HN 0.381 nan 8.270 nan 0.000 0.442 262 S N 0.185 115.609 115.700 -0.461 0.000 2.537 262 S HA -0.104 4.368 4.470 0.003 0.000 0.240 262 S C 1.536 176.019 174.600 -0.195 0.000 0.981 262 S CA 0.755 58.775 58.200 -0.299 0.000 0.948 262 S CB -0.488 62.575 63.200 -0.229 0.000 0.759 262 S HN 0.295 nan 8.310 nan 0.000 0.531 263 F N 2.102 121.999 119.950 -0.088 0.000 2.213 263 F HA 0.229 4.759 4.527 0.005 0.000 0.272 263 F C 2.202 177.941 175.800 -0.101 0.000 1.095 263 F CA -0.442 57.491 58.000 -0.112 0.000 1.128 263 F CB -0.803 38.197 39.000 -0.000 0.000 1.091 263 F HN 0.124 nan 8.300 nan 0.000 0.530 264 I N -0.457 120.178 120.570 0.110 0.000 2.493 264 I HA -0.118 4.053 4.170 0.003 0.000 0.254 264 I C 1.549 177.681 176.117 0.025 0.000 1.160 264 I CA 0.180 61.535 61.300 0.092 0.000 1.445 264 I CB -2.159 35.912 38.000 0.119 0.000 1.086 264 I HN 0.258 nan 8.210 nan 0.000 0.433 265 C N 0.344 119.625 119.300 -0.032 0.000 2.780 265 C HA 0.259 4.720 4.460 0.003 0.000 0.267 265 C C 2.048 177.011 174.990 -0.046 0.000 1.266 265 C CA 0.168 59.159 59.018 -0.044 0.000 1.709 265 C CB -0.772 26.927 27.740 -0.067 0.000 1.975 265 C HN 0.608 nan 8.230 nan 0.000 0.582 266 E N -1.140 119.029 120.200 -0.051 0.000 3.454 266 E HA 0.033 4.384 4.350 0.003 0.000 0.208 266 E C 1.840 178.411 176.600 -0.048 0.000 1.153 266 E CA 0.236 56.606 56.400 -0.051 0.000 1.553 266 E CB -0.281 29.380 29.700 -0.066 0.000 1.423 266 E HN 0.127 nan 8.360 nan 0.000 0.662 267 S N 1.215 116.880 115.700 -0.059 0.000 2.348 267 S HA 0.038 4.510 4.470 0.003 0.000 0.219 267 S C 0.941 175.468 174.600 -0.123 0.000 1.033 267 S CA 0.821 58.961 58.200 -0.101 0.000 0.974 267 S CB 0.031 63.146 63.200 -0.141 0.000 0.868 267 S HN 0.218 nan 8.310 nan 0.000 0.459 268 L N 0.590 121.750 121.223 -0.106 0.000 2.433 268 L HA 0.555 4.896 4.340 0.003 0.000 0.256 268 L C -3.093 173.831 176.870 0.090 0.000 1.063 268 L CA -2.206 52.596 54.840 -0.064 0.000 0.922 268 L CB 1.223 43.142 42.059 -0.233 0.000 1.238 268 L HN -0.201 nan 8.230 nan 0.000 0.466 269 P HA 0.036 nan 4.420 nan 0.000 0.265 269 P C 1.129 178.471 177.300 0.070 0.000 1.222 269 P CA -0.309 62.825 63.100 0.057 0.000 0.767 269 P CB 1.019 32.733 31.700 0.023 0.000 0.801 270 C N 1.236 120.540 119.300 0.007 0.000 2.437 270 C HA -0.018 4.444 4.460 0.003 0.000 0.283 270 C C 1.402 176.212 174.990 -0.301 0.000 1.424 270 C CA 0.119 59.019 59.018 -0.196 0.000 1.782 270 C CB -1.361 26.270 27.740 -0.181 0.000 1.833 270 C HN 0.428 nan 8.230 nan 0.000 0.532 271 D N 1.431 121.723 120.400 -0.181 0.000 2.924 271 D HA 0.251 4.893 4.640 0.003 0.000 0.239 271 D C 0.773 176.975 176.300 -0.164 0.000 1.198 271 D CA 1.247 55.137 54.000 -0.183 0.000 0.958 271 D CB -0.024 40.711 40.800 -0.109 0.000 1.169 271 D HN 0.821 nan 8.370 nan 0.000 0.438 272 L N 0.431 121.525 121.223 -0.215 0.000 4.549 272 L HA 0.113 4.455 4.340 0.003 0.000 0.470 272 L C 1.118 177.883 176.870 -0.176 0.000 1.033 272 L CA -0.200 54.553 54.840 -0.145 0.000 1.727 272 L CB -1.736 nan 42.059 nan 0.000 1.509 272 L HN 0.233 nan 8.230 nan 0.000 0.561 273 I N -3.820 116.528 120.570 -0.369 0.000 3.860 273 I HA 0.692 4.864 4.170 0.003 0.000 0.319 273 I C 1.259 177.194 176.117 -0.303 0.000 1.279 273 I CA 0.923 61.997 61.300 -0.377 0.000 1.220 273 I CB 0.980 38.518 38.000 -0.770 0.000 1.027 273 I HN 0.820 nan 8.210 nan 0.000 0.428 274 G N 1.008 109.581 108.800 -0.379 0.000 2.425 274 G HA2 -0.058 3.903 3.960 0.003 0.000 0.177 274 G HA3 -0.058 3.903 3.960 0.003 0.000 0.177 274 G C 0.146 174.672 174.900 -0.623 0.000 0.999 274 G CA -0.373 44.579 45.100 -0.246 0.000 0.723 274 G HN 0.180 nan 8.290 nan 0.000 0.491 275 M N 0.589 119.613 119.600 -0.959 0.000 2.267 275 M HA 0.404 4.885 4.480 0.003 0.000 0.303 275 M C 0.223 176.252 176.300 -0.453 0.000 1.164 275 M CA -0.524 54.186 55.300 -0.983 0.000 1.060 275 M CB 0.813 32.837 32.600 -0.960 0.000 1.455 275 M HN 0.165 nan 8.290 nan 0.000 0.483 276 N N -0.252 118.283 118.700 -0.276 0.000 2.425 276 N HA 0.127 4.868 4.740 0.003 0.000 0.268 276 N C 0.380 175.859 175.510 -0.051 0.000 0.991 276 N CA -0.102 52.884 53.050 -0.107 0.000 0.931 276 N CB 1.378 39.852 38.487 -0.022 0.000 1.130 276 N HN 0.617 nan 8.380 nan 0.000 0.493 277 S N 3.686 119.351 115.700 -0.058 0.000 2.447 277 S HA -0.046 4.426 4.470 0.003 0.000 0.233 277 S C 1.536 176.130 174.600 -0.010 0.000 1.006 277 S CA 0.788 58.966 58.200 -0.036 0.000 0.957 277 S CB -0.126 63.048 63.200 -0.044 0.000 0.773 277 S HN 0.572 nan 8.310 nan 0.000 0.507 278 R N 0.975 121.473 120.500 -0.003 0.000 2.073 278 R HA 0.123 4.465 4.340 0.003 0.000 0.229 278 R C 2.312 178.614 176.300 0.004 0.000 1.120 278 R CA 1.024 57.125 56.100 0.002 0.000 0.967 278 R CB -1.314 28.990 30.300 0.007 0.000 0.862 278 R HN 0.442 nan 8.270 nan 0.000 0.436 279 L N 0.557 121.801 121.223 0.035 0.000 2.046 279 L HA -0.130 4.212 4.340 0.003 0.000 0.208 279 L C 2.704 179.561 176.870 -0.022 0.000 1.077 279 L CA 1.150 55.997 54.840 0.011 0.000 0.747 279 L CB -0.511 41.669 42.059 0.202 0.000 0.896 279 L HN 0.092 nan 8.230 nan 0.000 0.432 280 M N -0.292 119.398 119.600 0.150 0.000 2.073 280 M HA -0.266 4.216 4.480 0.003 0.000 0.258 280 M C 2.566 178.897 176.300 0.052 0.000 1.070 280 M CA 2.169 57.557 55.300 0.146 0.000 1.103 280 M CB -0.435 32.216 32.600 0.085 0.000 1.321 280 M HN 0.154 nan 8.290 nan 0.000 0.405 281 S N -0.584 115.108 115.700 -0.014 0.000 2.392 281 S HA -0.261 4.210 4.470 0.003 0.000 0.232 281 S C 2.037 176.540 174.600 -0.162 0.000 1.041 281 S CA 1.894 60.045 58.200 -0.082 0.000 1.026 281 S CB -0.535 62.620 63.200 -0.075 0.000 0.845 281 S HN 0.731 nan 8.310 nan 0.000 0.465 282 Q N -0.782 118.936 119.800 -0.137 0.000 2.172 282 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 282 Q C 1.819 177.709 176.000 -0.184 0.000 0.964 282 Q CA 1.263 56.950 55.803 -0.193 0.000 0.855 282 Q CB -0.368 28.303 28.738 -0.112 0.000 0.918 282 Q HN 0.830 nan 8.270 nan 0.000 0.444 283 Y N 1.073 121.211 120.300 -0.270 0.000 2.145 283 Y HA -0.259 4.290 4.550 -0.001 0.000 0.286 283 Y C 2.051 177.925 175.900 -0.044 0.000 1.145 283 Y CA 1.736 59.733 58.100 -0.172 0.000 1.148 283 Y CB -0.106 38.283 38.460 -0.119 0.000 0.981 283 Y HN 0.072 nan 8.280 nan 0.000 0.507 284 I N 0.367 121.008 120.570 0.119 0.000 2.179 284 I HA -0.252 3.919 4.170 0.003 0.000 0.242 284 I C 2.179 178.176 176.117 -0.201 0.000 1.088 284 I CA 1.348 62.648 61.300 0.000 0.000 1.357 284 I CB -1.497 36.475 38.000 -0.046 0.000 1.051 284 I HN 0.315 nan 8.210 nan 0.000 0.409 285 E N 1.089 121.069 120.200 -0.367 0.000 2.055 285 E HA -0.296 4.056 4.350 0.003 0.000 0.209 285 E C 2.141 178.588 176.600 -0.256 0.000 1.036 285 E CA 1.631 57.695 56.400 -0.559 0.000 0.849 285 E CB -1.069 27.942 29.700 -1.149 0.000 0.767 285 E HN 0.452 nan 8.360 nan 0.000 0.461 286 F N 1.828 121.577 119.950 -0.336 0.000 2.063 286 F HA -0.269 4.260 4.527 0.005 0.000 0.298 286 F C 2.433 178.053 175.800 -0.299 0.000 1.109 286 F CA 1.441 59.267 58.000 -0.290 0.000 1.212 286 F CB -0.567 38.206 39.000 -0.378 0.000 0.973 286 F HN -0.172 nan 8.300 nan 0.000 0.480 287 V N 0.596 120.197 119.914 -0.522 0.000 2.287 287 V HA -0.359 3.763 4.120 0.003 0.000 0.248 287 V C 2.774 178.663 176.094 -0.342 0.000 1.053 287 V CA 2.027 64.040 62.300 -0.480 0.000 1.027 287 V CB -1.678 29.991 31.823 -0.256 0.000 0.646 287 V HN 0.544 nan 8.190 nan 0.000 0.447 288 A N 0.021 122.687 122.820 -0.257 0.000 1.873 288 A HA -0.294 4.027 4.320 0.003 0.000 0.218 288 A C 2.009 179.467 177.584 -0.209 0.000 1.193 288 A CA 2.216 54.133 52.037 -0.201 0.000 0.629 288 A CB -0.757 18.134 19.000 -0.182 0.000 0.826 288 A HN 0.589 nan 8.150 nan 0.000 0.447 289 D N -0.910 119.349 120.400 -0.234 0.000 2.144 289 D HA -0.171 4.470 4.640 0.003 0.000 0.199 289 D C 2.048 178.205 176.300 -0.238 0.000 0.984 289 D CA 1.538 55.411 54.000 -0.211 0.000 0.834 289 D CB -0.372 40.328 40.800 -0.168 0.000 0.955 289 D HN 0.593 nan 8.370 nan 0.000 0.465 290 R N 0.482 120.761 120.500 -0.369 0.000 2.120 290 R HA -0.085 4.257 4.340 0.003 0.000 0.234 290 R C 2.230 178.406 176.300 -0.206 0.000 1.123 290 R CA 0.579 56.479 56.100 -0.333 0.000 0.975 290 R CB -0.203 29.791 30.300 -0.509 0.000 0.866 290 R HN 0.120 nan 8.270 nan 0.000 0.446 291 L N 0.400 121.507 121.223 -0.194 0.000 2.023 291 L HA -0.130 4.212 4.340 0.003 0.000 0.205 291 L C 1.884 178.680 176.870 -0.123 0.000 1.073 291 L CA 1.435 56.196 54.840 -0.132 0.000 0.745 291 L CB -0.816 41.174 42.059 -0.115 0.000 0.900 291 L HN 0.298 nan 8.230 nan 0.000 0.435 292 L N 0.414 121.558 121.223 -0.132 0.000 2.103 292 L HA -0.275 4.066 4.340 0.003 0.000 0.215 292 L C 2.602 179.422 176.870 -0.082 0.000 1.080 292 L CA 1.714 56.486 54.840 -0.112 0.000 0.764 292 L CB -1.321 40.675 42.059 -0.105 0.000 0.890 292 L HN 0.321 nan 8.230 nan 0.000 0.435 293 E N -1.629 118.523 120.200 -0.081 0.000 2.072 293 E HA -0.183 4.169 4.350 0.003 0.000 0.190 293 E C 2.406 178.985 176.600 -0.034 0.000 0.982 293 E CA 1.183 57.553 56.400 -0.050 0.000 0.803 293 E CB -0.449 29.215 29.700 -0.059 0.000 0.755 293 E HN 0.517 nan 8.360 nan 0.000 0.453 294 c N 0.022 118.593 118.600 -0.049 0.000 2.419 294 c HA 0.013 4.585 4.570 0.003 0.000 0.281 294 c C 1.978 176.058 174.090 -0.016 0.000 1.336 294 c CA 0.435 56.746 56.329 -0.030 0.000 1.770 294 c CB -0.923 41.565 42.510 -0.038 0.000 1.929 294 c HN 0.371 nan 8.230 nan 0.000 0.509 295 L N 0.463 121.662 121.223 -0.040 0.000 2.592 295 L HA 0.219 4.561 4.340 0.003 0.000 0.227 295 L C 1.711 178.630 176.870 0.082 0.000 1.127 295 L CA 1.005 55.819 54.840 -0.044 0.000 0.884 295 L CB -0.736 41.193 42.059 -0.215 0.000 1.065 295 L HN 0.580 nan 8.230 nan 0.000 0.457 296 G N 0.294 109.130 108.800 0.059 0.000 2.225 296 G HA2 -0.246 3.715 3.960 0.003 0.000 0.264 296 G HA3 -0.246 3.715 3.960 0.003 0.000 0.264 296 G C -0.112 174.829 174.900 0.068 0.000 1.060 296 G CA 0.092 45.240 45.100 0.080 0.000 0.833 296 G HN 0.362 nan 8.290 nan 0.000 0.498 297 C N 0.124 119.437 119.300 0.021 0.000 2.802 297 C HA 0.851 5.312 4.460 0.003 0.000 0.307 297 C C 0.954 175.944 174.990 -0.000 0.000 1.222 297 C CA -0.113 58.910 59.018 0.008 0.000 1.580 297 C CB 1.694 29.421 27.740 -0.022 0.000 2.119 297 C HN 1.236 nan 8.230 nan 0.000 0.479 298 S N 2.132 117.840 115.700 0.013 0.000 2.576 298 S HA 0.308 4.779 4.470 0.003 0.000 0.276 298 S C -0.124 174.480 174.600 0.008 0.000 1.339 298 S CA -0.181 58.038 58.200 0.032 0.000 1.039 298 S CB 0.308 63.543 63.200 0.058 0.000 0.902 298 S HN 0.694 nan 8.310 nan 0.000 0.516 299 K N 0.832 121.237 120.400 0.009 0.000 2.244 299 K HA 0.290 4.612 4.320 0.003 0.000 0.242 299 K C 0.372 176.828 176.600 -0.241 0.000 1.082 299 K CA -0.155 56.034 56.287 -0.163 0.000 0.841 299 K CB 0.022 32.341 32.500 -0.302 0.000 1.129 299 K HN 0.527 nan 8.250 nan 0.000 0.516 300 V N -1.810 117.856 119.914 -0.414 0.000 3.289 300 V HA 0.047 4.169 4.120 0.003 0.000 0.262 300 V C -0.044 175.946 176.094 -0.173 0.000 1.707 300 V CA -0.068 62.111 62.300 -0.201 0.000 1.024 300 V CB 0.193 31.985 31.823 -0.052 0.000 0.871 300 V HN 0.761 nan 8.190 nan 0.000 0.397 301 F N 0.734 120.425 119.950 -0.433 0.000 2.915 301 F HA 0.465 4.989 4.527 -0.005 0.000 0.347 301 F C 0.676 176.382 175.800 -0.158 0.000 1.104 301 F CA -0.609 57.271 58.000 -0.199 0.000 1.126 301 F CB 0.081 39.006 39.000 -0.125 0.000 1.145 301 F HN 0.308 nan 8.300 nan 0.000 0.541 302 H N 0.876 120.016 119.070 0.117 0.000 1.766 302 H HA -0.048 4.507 4.556 -0.000 0.000 0.300 302 H C -0.407 174.982 175.328 0.102 0.000 0.752 302 H CA 1.049 57.139 56.048 0.069 0.000 1.011 302 H CB -1.202 28.548 29.762 -0.020 0.000 1.462 302 H HN 0.215 nan 8.280 nan 0.000 0.242 303 S N 2.552 118.429 115.700 0.295 0.000 2.572 303 S HA 0.431 4.902 4.470 0.003 0.000 0.274 303 S C -0.206 174.508 174.600 0.190 0.000 1.150 303 S CA -1.535 56.829 58.200 0.272 0.000 0.944 303 S CB 2.501 66.010 63.200 0.516 0.000 1.071 303 S HN 0.306 nan 8.310 nan 0.000 0.479 304 K N 1.613 122.036 120.400 0.038 0.000 2.136 304 K HA 0.243 4.565 4.320 0.003 0.000 0.237 304 K C -0.324 175.985 176.600 -0.485 0.000 1.048 304 K CA -0.462 55.759 56.287 -0.109 0.000 0.880 304 K CB 0.050 32.497 32.500 -0.087 0.000 1.105 304 K HN 0.660 nan 8.250 nan 0.000 0.507 305 N N 2.949 121.228 118.700 -0.703 0.000 2.416 305 N HA 0.024 4.766 4.740 0.003 0.000 0.271 305 N C -1.695 173.423 175.510 -0.653 0.000 1.245 305 N CA -0.912 51.529 53.050 -1.017 0.000 0.940 305 N CB 0.082 38.139 38.487 -0.716 0.000 1.175 305 N HN 0.290 nan 8.380 nan 0.000 0.483 306 P HA -0.055 nan 4.420 nan 0.000 0.219 306 P C -0.674 176.251 177.300 -0.625 0.000 1.150 306 P CA 0.996 63.648 63.100 -0.746 0.000 0.814 306 P CB 0.264 31.236 31.700 -1.214 0.000 0.787 307 F N 0.790 120.470 119.950 -0.451 0.000 2.499 307 F HA 0.285 4.813 4.527 0.002 0.000 0.333 307 F C 1.270 176.630 175.800 -0.734 0.000 1.138 307 F CA -1.717 55.770 58.000 -0.856 0.000 0.945 307 F CB 0.554 38.669 39.000 -1.475 0.000 1.181 307 F HN -0.213 nan 8.300 nan 0.000 0.435 308 N N 2.967 121.425 118.700 -0.402 0.000 2.416 308 N HA -0.065 4.677 4.740 0.003 0.000 0.177 308 N C 0.462 175.927 175.510 -0.075 0.000 1.036 308 N CA 0.163 53.103 53.050 -0.182 0.000 0.901 308 N CB -0.114 38.345 38.487 -0.047 0.000 0.976 308 N HN 0.574 nan 8.380 nan 0.000 0.444 309 W N 0.000 121.372 121.300 0.121 0.000 2.388 309 W HA 0.000 4.660 4.660 0.000 0.000 0.303 309 W CA 0.000 57.395 57.345 0.084 0.000 1.226 309 W CB 0.000 29.502 29.460 0.070 0.000 1.126 309 W HN 0.000 nan 8.180 nan 0.000 0.535