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 1ekj_1_B DATA FIRST_RESID 117 DATA SEQUENCE PKSEASERIK TGFLHFKKEK YDKNPALYGE LAKGQSPPFM VFACSDSRVC DATA SEQUENCE PSHVLDFQPG EAFVVRNVAN LVPPYDQAKY AGTGAAIEYA VLHLKVSNIV DATA SEQUENCE VIGHSACGGI KGLLSFPFDG TYSTDFIEEW VKIGLPAKAK VKAQHGDAPF DATA SEQUENCE AELCTHCEKE AVNASLGNLL TYPFVREGLV NKTLALKGGY YDFVKGSFEL DATA SEQUENCE WGLEFGLSST FSV 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 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P C 0.000 177.298 177.300 -0.003 0.000 1.155 117 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 117 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 118 K N -0.580 119.818 120.400 -0.002 0.000 2.132 118 K HA 0.793 5.102 4.320 -0.018 0.000 0.241 118 K C 0.094 176.692 176.600 -0.004 0.000 1.000 118 K CA -0.782 55.503 56.287 -0.003 0.000 0.911 118 K CB 0.902 33.402 32.500 -0.000 0.000 1.093 118 K HN 0.101 nan 8.250 nan 0.000 0.460 119 S N 0.590 116.287 115.700 -0.005 0.000 2.474 119 S HA 0.086 4.545 4.470 -0.018 0.000 0.276 119 S C 0.188 174.785 174.600 -0.005 0.000 1.227 119 S CA -0.429 57.767 58.200 -0.007 0.000 1.050 119 S CB 0.267 63.461 63.200 -0.010 0.000 0.939 119 S HN 0.593 nan 8.310 nan 0.000 0.490 120 E N 4.618 124.814 120.200 -0.005 0.000 2.049 120 E HA -0.121 4.218 4.350 -0.018 0.000 0.198 120 E C 2.285 178.882 176.600 -0.005 0.000 1.007 120 E CA 1.955 58.352 56.400 -0.004 0.000 0.809 120 E CB -0.853 28.843 29.700 -0.006 0.000 0.749 120 E HN 0.777 nan 8.360 nan 0.000 0.450 121 A N 0.723 123.537 122.820 -0.009 0.000 1.865 121 A HA -0.249 4.060 4.320 -0.018 0.000 0.217 121 A C 2.410 179.987 177.584 -0.011 0.000 1.191 121 A CA 2.270 54.300 52.037 -0.013 0.000 0.623 121 A CB -0.941 18.049 19.000 -0.017 0.000 0.826 121 A HN 0.243 nan 8.150 nan 0.000 0.444 122 S N -0.463 115.230 115.700 -0.011 0.000 2.359 122 S HA -0.197 4.262 4.470 -0.018 0.000 0.224 122 S C 1.979 176.579 174.600 -0.000 0.000 1.035 122 S CA 1.662 59.856 58.200 -0.011 0.000 1.018 122 S CB -0.386 62.807 63.200 -0.012 0.000 0.876 122 S HN 0.642 nan 8.310 nan 0.000 0.448 123 E N 1.585 121.787 120.200 0.003 0.000 2.058 123 E HA -0.094 4.245 4.350 -0.018 0.000 0.194 123 E C 2.178 178.790 176.600 0.020 0.000 0.997 123 E CA 0.955 57.362 56.400 0.013 0.000 0.801 123 E CB -0.205 29.500 29.700 0.009 0.000 0.746 123 E HN 0.115 nan 8.360 nan 0.000 0.450 124 R N 0.278 120.785 120.500 0.012 0.000 2.117 124 R HA -0.129 4.200 4.340 -0.018 0.000 0.243 124 R C 2.334 178.649 176.300 0.024 0.000 1.143 124 R CA 1.326 57.434 56.100 0.013 0.000 0.968 124 R CB -0.578 29.722 30.300 -0.001 0.000 0.863 124 R HN 0.340 nan 8.270 nan 0.000 0.444 125 I N 0.434 121.015 120.570 0.018 0.000 2.163 125 I HA -0.286 3.874 4.170 -0.018 0.000 0.240 125 I C 2.684 178.844 176.117 0.073 0.000 1.081 125 I CA 1.211 62.528 61.300 0.027 0.000 1.353 125 I CB -0.429 37.568 38.000 -0.005 0.000 1.054 125 I HN 0.179 nan 8.210 nan 0.000 0.407 126 K N 0.890 121.329 120.400 0.064 0.000 2.020 126 K HA -0.263 4.046 4.320 -0.018 0.000 0.212 126 K C 2.165 178.846 176.600 0.135 0.000 1.050 126 K CA 2.525 58.873 56.287 0.103 0.000 0.929 126 K CB -0.270 32.269 32.500 0.064 0.000 0.714 126 K HN 0.462 nan 8.250 nan 0.000 0.443 127 T N -2.409 112.201 114.554 0.093 0.000 2.867 127 T HA -0.042 4.297 4.350 -0.018 0.000 0.268 127 T C 1.987 176.761 174.700 0.124 0.000 1.057 127 T CA 1.232 63.387 62.100 0.092 0.000 1.136 127 T CB -0.574 68.332 68.868 0.062 0.000 0.874 127 T HN 0.351 nan 8.240 nan 0.000 0.466 128 G N 0.311 109.183 108.800 0.121 0.000 2.404 128 G HA2 -0.065 3.884 3.960 -0.018 0.000 0.215 128 G HA3 -0.065 3.884 3.960 -0.018 0.000 0.215 128 G C 1.243 176.273 174.900 0.216 0.000 1.174 128 G CA 0.604 45.781 45.100 0.129 0.000 0.780 128 G HN 0.486 nan 8.290 nan 0.000 0.537 129 F N 1.341 121.345 119.950 0.090 0.000 2.171 129 F HA 0.087 4.607 4.527 -0.012 0.000 0.300 129 F C 2.398 178.301 175.800 0.172 0.000 1.090 129 F CA 0.894 58.974 58.000 0.133 0.000 1.293 129 F CB -0.199 38.834 39.000 0.055 0.000 1.013 129 F HN 0.034 nan 8.300 nan 0.000 0.486 130 L N -0.568 120.673 121.223 0.030 0.000 2.017 130 L HA -0.276 4.053 4.340 -0.018 0.000 0.208 130 L C 2.761 179.563 176.870 -0.112 0.000 1.073 130 L CA 1.751 56.534 54.840 -0.095 0.000 0.745 130 L CB -1.221 40.850 42.059 0.019 0.000 0.894 130 L HN 0.260 nan 8.230 nan 0.000 0.432 131 H N 0.132 119.166 119.070 -0.059 0.000 2.319 131 H HA -0.279 4.266 4.556 -0.017 0.000 0.299 131 H C 2.210 177.498 175.328 -0.065 0.000 1.092 131 H CA 2.376 58.399 56.048 -0.042 0.000 1.302 131 H CB -0.316 29.454 29.762 0.013 0.000 1.373 131 H HN 0.311 nan 8.280 nan 0.000 0.497 132 F N 1.969 121.947 119.950 0.047 0.000 2.069 132 F HA -0.174 4.345 4.527 -0.013 0.000 0.298 132 F C 2.576 178.235 175.800 -0.235 0.000 1.113 132 F CA 1.865 59.843 58.000 -0.038 0.000 1.214 132 F CB -0.399 38.560 39.000 -0.067 0.000 0.978 132 F HN -0.026 nan 8.300 nan 0.000 0.474 133 K N 1.233 121.245 120.400 -0.647 0.000 2.044 133 K HA -0.242 4.067 4.320 -0.018 0.000 0.210 133 K C 2.006 178.320 176.600 -0.476 0.000 1.049 133 K CA 2.432 58.268 56.287 -0.752 0.000 0.927 133 K CB -0.418 31.600 32.500 -0.804 0.000 0.713 133 K HN 0.580 nan 8.250 nan 0.000 0.443 134 K N -0.288 119.888 120.400 -0.373 0.000 2.098 134 K HA 0.030 4.339 4.320 -0.018 0.000 0.203 134 K C 1.806 178.232 176.600 -0.290 0.000 1.051 134 K CA 0.838 56.955 56.287 -0.282 0.000 0.957 134 K CB -0.145 32.215 32.500 -0.232 0.000 0.738 134 K HN -0.088 nan 8.250 nan 0.000 0.447 135 E N 1.304 121.292 120.200 -0.354 0.000 2.112 135 E HA -0.027 4.312 4.350 -0.018 0.000 0.190 135 E C 1.558 178.026 176.600 -0.220 0.000 0.979 135 E CA 1.110 57.334 56.400 -0.294 0.000 0.814 135 E CB 0.151 29.604 29.700 -0.412 0.000 0.762 135 E HN 0.410 nan 8.360 nan 0.000 0.460 136 K N -0.433 119.781 120.400 -0.310 0.000 2.230 136 K HA 0.054 4.363 4.320 -0.018 0.000 0.219 136 K C 2.168 178.484 176.600 -0.474 0.000 1.033 136 K CA 0.009 56.119 56.287 -0.296 0.000 0.937 136 K CB -0.495 31.877 32.500 -0.212 0.000 1.018 136 K HN -0.077 nan 8.250 nan 0.000 0.463 137 Y N 3.187 122.806 120.300 -1.135 0.000 2.096 137 Y HA -0.352 4.188 4.550 -0.017 0.000 0.278 137 Y C 1.803 177.302 175.900 -0.668 0.000 1.192 137 Y CA 2.027 59.355 58.100 -1.287 0.000 1.143 137 Y CB -0.115 37.577 38.460 -1.280 0.000 0.963 137 Y HN 0.202 nan 8.280 nan 0.000 0.505 138 D N -0.326 119.868 120.400 -0.345 0.000 2.137 138 D HA -0.093 4.537 4.640 -0.018 0.000 0.202 138 D C 1.150 177.328 176.300 -0.202 0.000 0.970 138 D CA 1.153 55.017 54.000 -0.226 0.000 0.837 138 D CB -0.227 40.487 40.800 -0.143 0.000 0.981 138 D HN 0.375 nan 8.370 nan 0.000 0.475 139 K N 1.153 121.441 120.400 -0.187 0.000 2.836 139 K HA 0.088 4.397 4.320 -0.018 0.000 0.236 139 K C 0.164 176.714 176.600 -0.085 0.000 1.015 139 K CA 0.119 56.334 56.287 -0.121 0.000 1.194 139 K CB 0.135 32.570 32.500 -0.107 0.000 1.002 139 K HN -0.009 nan 8.250 nan 0.000 0.479 140 N N 0.291 118.934 118.700 -0.095 0.000 2.600 140 N HA 0.009 4.738 4.740 -0.018 0.000 0.246 140 N C -2.345 173.160 175.510 -0.009 0.000 1.454 140 N CA -0.411 52.634 53.050 -0.008 0.000 1.120 140 N CB 1.032 39.591 38.487 0.120 0.000 1.478 140 N HN 0.036 nan 8.380 nan 0.000 0.541 141 P HA -0.149 nan 4.420 nan 0.000 0.219 141 P C 1.286 178.561 177.300 -0.042 0.000 1.146 141 P CA 1.005 64.046 63.100 -0.099 0.000 0.808 141 P CB 0.509 32.158 31.700 -0.085 0.000 0.779 142 A N 0.330 123.133 122.820 -0.028 0.000 1.845 142 A HA -0.182 4.127 4.320 -0.018 0.000 0.215 142 A C 2.282 179.847 177.584 -0.033 0.000 1.195 142 A CA 1.732 53.754 52.037 -0.025 0.000 0.616 142 A CB -1.692 17.293 19.000 -0.024 0.000 0.832 142 A HN 0.181 nan 8.150 nan 0.000 0.443 143 L N -1.101 120.095 121.223 -0.046 0.000 1.944 143 L HA -0.212 4.117 4.340 -0.018 0.000 0.218 143 L C 2.352 179.104 176.870 -0.196 0.000 1.075 143 L CA 2.286 57.041 54.840 -0.143 0.000 0.767 143 L CB -1.203 40.721 42.059 -0.226 0.000 0.890 143 L HN 0.496 nan 8.230 nan 0.000 0.434 144 Y N -0.009 120.214 120.300 -0.127 0.000 2.569 144 Y HA -0.054 4.483 4.550 -0.022 0.000 0.293 144 Y C 2.360 178.217 175.900 -0.073 0.000 1.144 144 Y CA 0.939 58.967 58.100 -0.120 0.000 1.321 144 Y CB -1.166 37.066 38.460 -0.380 0.000 0.982 144 Y HN 0.338 nan 8.280 nan 0.000 0.558 145 G N -0.382 108.437 108.800 0.030 0.000 2.403 145 G HA2 -0.146 3.803 3.960 -0.018 0.000 0.216 145 G HA3 -0.146 3.803 3.960 -0.018 0.000 0.216 145 G C 1.626 176.542 174.900 0.026 0.000 1.154 145 G CA 0.635 45.752 45.100 0.028 0.000 0.784 145 G HN 0.242 nan 8.290 nan 0.000 0.538 146 E N 0.476 120.676 120.200 -0.000 0.000 2.042 146 E HA 0.103 4.443 4.350 -0.018 0.000 0.189 146 E C 2.710 179.314 176.600 0.006 0.000 0.974 146 E CA 0.012 56.411 56.400 -0.002 0.000 0.806 146 E CB -0.548 29.140 29.700 -0.020 0.000 0.769 146 E HN 0.338 nan 8.360 nan 0.000 0.451 147 L N 0.986 122.194 121.223 -0.024 0.000 2.197 147 L HA -0.210 4.120 4.340 -0.018 0.000 0.215 147 L C 2.245 179.155 176.870 0.066 0.000 1.095 147 L CA 1.138 55.974 54.840 -0.007 0.000 0.764 147 L CB -0.501 41.502 42.059 -0.093 0.000 0.897 147 L HN 0.062 nan 8.230 nan 0.000 0.436 148 A N -0.563 122.313 122.820 0.093 0.000 2.167 148 A HA -0.095 4.215 4.320 -0.018 0.000 0.214 148 A C 2.170 179.804 177.584 0.082 0.000 1.151 148 A CA 0.824 52.932 52.037 0.120 0.000 0.735 148 A CB -0.115 18.972 19.000 0.145 0.000 0.802 148 A HN 0.368 nan 8.150 nan 0.000 0.467 149 K N -1.252 119.184 120.400 0.059 0.000 2.284 149 K HA 0.349 4.658 4.320 -0.018 0.000 0.198 149 K C 0.836 177.463 176.600 0.045 0.000 1.048 149 K CA 0.638 56.953 56.287 0.046 0.000 0.987 149 K CB 0.372 32.891 32.500 0.033 0.000 0.800 149 K HN 0.440 nan 8.250 nan 0.000 0.486 150 G N 0.968 109.796 108.800 0.048 0.000 2.313 150 G HA2 0.106 4.055 3.960 -0.018 0.000 0.296 150 G HA3 0.106 4.055 3.960 -0.018 0.000 0.296 150 G C -2.101 172.829 174.900 0.050 0.000 1.356 150 G CA -0.905 44.226 45.100 0.051 0.000 0.833 150 G HN 0.095 nan 8.290 nan 0.000 0.552 151 Q N -1.816 118.020 119.800 0.059 0.000 2.458 151 Q HA 0.794 5.123 4.340 -0.018 0.000 0.282 151 Q C -0.739 175.287 176.000 0.043 0.000 1.106 151 Q CA -0.544 55.296 55.803 0.061 0.000 0.814 151 Q CB 2.301 31.100 28.738 0.101 0.000 1.425 151 Q HN 1.443 nan 8.270 nan 0.000 0.437 152 S N -0.581 115.143 115.700 0.041 0.000 2.730 152 S HA 0.328 4.787 4.470 -0.018 0.000 0.150 152 S C -2.683 171.942 174.600 0.042 0.000 1.139 152 S CA -0.831 57.381 58.200 0.020 0.000 1.155 152 S CB 0.329 63.532 63.200 0.005 0.000 1.682 152 S HN 0.651 nan 8.310 nan 0.000 0.452 153 P HA 0.354 nan 4.420 nan 0.000 0.275 153 P C -2.241 175.117 177.300 0.096 0.000 1.228 153 P CA -1.166 62.007 63.100 0.122 0.000 0.786 153 P CB 1.190 32.982 31.700 0.154 0.000 0.927 154 P HA 0.107 nan 4.420 nan 0.000 0.239 154 P C -0.140 177.075 177.300 -0.142 0.000 1.188 154 P CA 0.574 63.651 63.100 -0.037 0.000 0.794 154 P CB 0.316 31.963 31.700 -0.087 0.000 0.937 155 F N 0.295 120.268 119.950 0.038 0.000 2.523 155 F HA 0.613 5.130 4.527 -0.017 0.000 0.329 155 F C 0.664 176.458 175.800 -0.010 0.000 1.061 155 F CA -1.321 56.688 58.000 0.015 0.000 0.967 155 F CB 1.430 40.423 39.000 -0.012 0.000 1.218 155 F HN -0.322 nan 8.300 nan 0.000 0.480 156 M N 2.400 122.129 119.600 0.215 0.000 2.267 156 M HA 0.748 5.217 4.480 -0.018 0.000 0.289 156 M C -2.315 174.058 176.300 0.122 0.000 1.043 156 M CA -0.459 54.942 55.300 0.169 0.000 0.928 156 M CB 1.673 34.374 32.600 0.168 0.000 1.613 156 M HN 0.345 nan 8.290 nan 0.000 0.450 157 V N 4.684 124.582 119.914 -0.028 0.000 2.656 157 V HA 0.580 4.689 4.120 -0.018 0.000 0.307 157 V C -1.308 174.703 176.094 -0.138 0.000 1.051 157 V CA -0.505 61.780 62.300 -0.025 0.000 0.893 157 V CB 2.081 33.816 31.823 -0.146 0.000 0.999 157 V HN 0.771 nan 8.190 nan 0.000 0.426 158 F N 2.904 122.885 119.950 0.052 0.000 2.375 158 F HA 0.812 5.328 4.527 -0.017 0.000 0.361 158 F C 0.472 176.324 175.800 0.087 0.000 1.117 158 F CA -0.175 57.866 58.000 0.069 0.000 1.037 158 F CB 1.720 40.770 39.000 0.083 0.000 1.192 158 F HN 0.647 nan 8.300 nan 0.000 0.452 159 A N 2.043 124.978 122.820 0.193 0.000 2.485 159 A HA 0.647 4.956 4.320 -0.018 0.000 0.292 159 A C -1.024 176.683 177.584 0.205 0.000 1.147 159 A CA -0.759 51.394 52.037 0.193 0.000 0.750 159 A CB 1.028 20.094 19.000 0.111 0.000 1.331 159 A HN 0.772 nan 8.150 nan 0.000 0.419 160 C N -0.121 119.330 119.300 0.252 0.000 2.657 160 C HA 0.397 4.846 4.460 -0.018 0.000 0.404 160 C C 2.080 177.157 174.990 0.144 0.000 1.291 160 C CA 0.441 59.619 59.018 0.266 0.000 2.218 160 C CB 0.404 28.418 27.740 0.457 0.000 2.687 160 C HN 0.871 nan 8.230 nan 0.000 0.634 161 S N 1.175 116.951 115.700 0.126 0.000 2.406 161 S HA -0.088 4.371 4.470 -0.018 0.000 0.228 161 S C 0.659 175.275 174.600 0.027 0.000 1.020 161 S CA 0.557 58.787 58.200 0.049 0.000 0.965 161 S CB -0.434 62.786 63.200 0.034 0.000 0.798 161 S HN 0.955 nan 8.310 nan 0.000 0.488 162 D N 1.987 122.427 120.400 0.066 0.000 3.450 162 D HA -0.105 4.524 4.640 -0.018 0.000 0.202 162 D C 1.156 177.422 176.300 -0.055 0.000 1.070 162 D CA 0.630 54.640 54.000 0.016 0.000 0.743 162 D CB 0.567 41.355 40.800 -0.020 0.000 1.157 162 D HN 0.364 nan 8.370 nan 0.000 0.557 163 S N 4.443 120.102 115.700 -0.069 0.000 2.402 163 S HA -0.229 4.230 4.470 -0.018 0.000 0.233 163 S C 1.626 176.136 174.600 -0.151 0.000 1.030 163 S CA 0.912 59.049 58.200 -0.105 0.000 1.003 163 S CB -0.070 63.071 63.200 -0.098 0.000 0.813 163 S HN 0.625 nan 8.310 nan 0.000 0.477 164 R N 1.083 121.476 120.500 -0.178 0.000 2.307 164 R HA 0.142 4.472 4.340 -0.018 0.000 0.199 164 R C 0.743 176.993 176.300 -0.083 0.000 1.000 164 R CA 0.826 56.788 56.100 -0.230 0.000 1.023 164 R CB -0.091 29.902 30.300 -0.511 0.000 0.908 164 R HN 0.555 nan 8.270 nan 0.000 0.473 165 V N -2.828 117.050 119.914 -0.059 0.000 2.727 165 V HA 0.246 4.355 4.120 -0.018 0.000 0.336 165 V C 0.060 176.131 176.094 -0.038 0.000 1.228 165 V CA -1.434 60.886 62.300 0.033 0.000 1.270 165 V CB -0.033 31.834 31.823 0.074 0.000 1.486 165 V HN 0.165 nan 8.190 nan 0.000 0.638 166 C N 5.469 124.697 119.300 -0.121 0.000 2.638 166 C HA 0.326 4.775 4.460 -0.018 0.000 0.410 166 C C 0.560 175.527 174.990 -0.038 0.000 1.404 166 C CA -0.109 58.838 59.018 -0.118 0.000 1.651 166 C CB 0.845 28.430 27.740 -0.259 0.000 2.495 166 C HN 0.703 nan 8.230 nan 0.000 0.606 167 P HA -0.118 nan 4.420 nan 0.000 0.215 167 P C 1.601 178.972 177.300 0.118 0.000 1.157 167 P CA 1.859 64.972 63.100 0.022 0.000 0.868 167 P CB -0.051 31.629 31.700 -0.033 0.000 0.788 168 S N -1.090 114.678 115.700 0.114 0.000 2.420 168 S HA -0.187 4.272 4.470 -0.018 0.000 0.237 168 S C 1.764 176.444 174.600 0.133 0.000 1.023 168 S CA 1.416 59.721 58.200 0.174 0.000 0.991 168 S CB -0.876 62.400 63.200 0.127 0.000 0.792 168 S HN 0.348 nan 8.310 nan 0.000 0.488 169 H N 0.327 119.367 119.070 -0.051 0.000 2.268 169 H HA 0.144 4.691 4.556 -0.015 0.000 0.313 169 H C 2.268 177.487 175.328 -0.181 0.000 1.056 169 H CA 1.243 57.232 56.048 -0.100 0.000 1.369 169 H CB -0.904 28.799 29.762 -0.097 0.000 1.422 169 H HN 0.078 nan 8.280 nan 0.000 0.520 170 V N 0.804 120.658 119.914 -0.100 0.000 2.363 170 V HA -0.254 3.855 4.120 -0.018 0.000 0.254 170 V C 1.843 177.679 176.094 -0.429 0.000 1.074 170 V CA 1.920 63.991 62.300 -0.381 0.000 1.069 170 V CB -0.609 30.832 31.823 -0.636 0.000 0.659 170 V HN 0.334 nan 8.190 nan 0.000 0.455 171 L N -0.586 120.435 121.223 -0.337 0.000 2.769 171 L HA 0.295 4.624 4.340 -0.018 0.000 0.240 171 L C 0.644 177.177 176.870 -0.561 0.000 1.163 171 L CA 0.028 54.571 54.840 -0.495 0.000 0.962 171 L CB -0.122 41.645 42.059 -0.486 0.000 1.258 171 L HN 0.323 nan 8.230 nan 0.000 0.513 172 D N 1.158 121.362 120.400 -0.327 0.000 2.697 172 D HA -0.257 4.372 4.640 -0.018 0.000 0.235 172 D C -0.378 175.738 176.300 -0.307 0.000 1.167 172 D CA 0.657 54.494 54.000 -0.272 0.000 0.656 172 D CB -1.082 39.562 40.800 -0.261 0.000 1.025 172 D HN 0.072 nan 8.370 nan 0.000 0.419 173 F N 0.914 120.762 119.950 -0.170 0.000 2.427 173 F HA 0.264 4.780 4.527 -0.018 0.000 0.352 173 F C 1.499 177.240 175.800 -0.098 0.000 1.100 173 F CA -0.239 57.662 58.000 -0.165 0.000 1.191 173 F CB 0.824 39.712 39.000 -0.186 0.000 1.128 173 F HN -0.079 nan 8.300 nan 0.000 0.533 174 Q N 4.958 124.823 119.800 0.109 0.000 2.221 174 Q HA 0.305 4.634 4.340 -0.018 0.000 0.242 174 Q C -2.251 173.799 176.000 0.085 0.000 0.940 174 Q CA -2.180 53.665 55.803 0.071 0.000 0.896 174 Q CB 0.481 29.236 28.738 0.029 0.000 1.226 174 Q HN 0.306 nan 8.270 nan 0.000 0.463 175 P HA -0.038 nan 4.420 nan 0.000 0.266 175 P C 0.421 177.726 177.300 0.009 0.000 1.195 175 P CA 0.924 64.046 63.100 0.036 0.000 0.768 175 P CB 0.425 32.142 31.700 0.027 0.000 0.838 176 G N 2.260 111.077 108.800 0.028 0.000 2.176 176 G HA2 -0.269 3.681 3.960 -0.018 0.000 0.253 176 G HA3 -0.269 3.681 3.960 -0.018 0.000 0.253 176 G C 0.914 175.864 174.900 0.084 0.000 0.979 176 G CA 0.355 45.480 45.100 0.041 0.000 0.641 176 G HN 0.565 nan 8.290 nan 0.000 0.530 177 E N -0.132 120.132 120.200 0.107 0.000 2.075 177 E HA 0.420 4.759 4.350 -0.018 0.000 0.190 177 E C 1.289 177.981 176.600 0.153 0.000 0.969 177 E CA 0.897 57.412 56.400 0.192 0.000 0.815 177 E CB 0.196 30.072 29.700 0.294 0.000 0.776 177 E HN 0.807 nan 8.360 nan 0.000 0.457 178 A N 0.869 123.654 122.820 -0.058 0.000 2.359 178 A HA 0.393 4.702 4.320 -0.018 0.000 0.303 178 A C -1.295 176.243 177.584 -0.077 0.000 1.066 178 A CA -0.565 51.352 52.037 -0.200 0.000 0.730 178 A CB 0.500 18.947 19.000 -0.922 0.000 1.211 178 A HN 0.182 nan 8.150 nan 0.000 0.439 179 F N 3.749 123.627 119.950 -0.119 0.000 2.472 179 F HA 0.501 5.017 4.527 -0.019 0.000 0.364 179 F C -0.222 175.469 175.800 -0.182 0.000 1.090 179 F CA 0.289 58.228 58.000 -0.101 0.000 1.188 179 F CB 0.711 39.687 39.000 -0.040 0.000 1.105 179 F HN 0.341 nan 8.300 nan 0.000 0.536 180 V N 6.546 126.175 119.914 -0.475 0.000 2.715 180 V HA 0.593 4.702 4.120 -0.018 0.000 0.310 180 V C -0.700 175.083 176.094 -0.519 0.000 1.054 180 V CA -0.894 61.154 62.300 -0.419 0.000 0.928 180 V CB 1.870 33.503 31.823 -0.317 0.000 1.007 180 V HN 0.519 nan 8.190 nan 0.000 0.437 181 V N 4.438 124.059 119.914 -0.489 0.000 2.588 181 V HA 0.614 4.724 4.120 -0.018 0.000 0.304 181 V C -0.391 175.553 176.094 -0.251 0.000 1.042 181 V CA -0.749 61.278 62.300 -0.455 0.000 0.877 181 V CB 2.066 33.438 31.823 -0.752 0.000 0.996 181 V HN 0.861 nan 8.190 nan 0.000 0.425 182 R N 3.707 124.126 120.500 -0.135 0.000 2.532 182 R HA 0.668 4.998 4.340 -0.018 0.000 0.297 182 R C -1.017 175.291 176.300 0.013 0.000 0.984 182 R CA -0.668 55.416 56.100 -0.028 0.000 0.884 182 R CB 2.191 32.459 30.300 -0.053 0.000 1.182 182 R HN 0.974 nan 8.270 nan 0.000 0.442 183 N N -1.080 117.688 118.700 0.114 0.000 3.039 183 N HA 0.177 4.906 4.740 -0.018 0.000 0.257 183 N C -1.076 174.555 175.510 0.203 0.000 1.497 183 N CA -0.916 52.192 53.050 0.097 0.000 0.861 183 N CB 0.737 39.301 38.487 0.129 0.000 1.479 183 N HN 0.092 nan 8.380 nan 0.000 0.547 184 V N 0.541 120.564 119.914 0.181 0.000 2.458 184 V HA 0.353 4.462 4.120 -0.018 0.000 0.287 184 V C 1.162 177.543 176.094 0.478 0.000 1.009 184 V CA 0.855 63.343 62.300 0.313 0.000 1.091 184 V CB -0.707 31.295 31.823 0.297 0.000 0.960 184 V HN 1.224 nan 8.190 nan 0.000 0.476 185 A N 5.142 128.166 122.820 0.340 0.000 2.905 185 A HA -0.216 4.093 4.320 -0.018 0.000 0.260 185 A C 0.921 178.664 177.584 0.265 0.000 1.398 185 A CA 0.959 53.158 52.037 0.270 0.000 0.840 185 A CB -2.477 16.659 19.000 0.226 0.000 1.059 185 A HN 2.386 nan 8.150 nan 0.000 0.647 186 N N -2.456 116.436 118.700 0.321 0.000 2.701 186 N HA -0.157 4.572 4.740 -0.018 0.000 0.252 186 N C -0.307 175.360 175.510 0.262 0.000 1.002 186 N CA 1.534 54.781 53.050 0.328 0.000 0.758 186 N CB -2.035 36.632 38.487 0.300 0.000 0.937 186 N HN 0.919 nan 8.380 nan 0.000 0.538 187 L N -0.315 121.067 121.223 0.265 0.000 2.349 187 L HA 0.402 4.731 4.340 -0.018 0.000 0.275 187 L C 0.289 177.143 176.870 -0.026 0.000 1.115 187 L CA -1.015 53.839 54.840 0.024 0.000 0.820 187 L CB 1.137 43.050 42.059 -0.243 0.000 1.135 187 L HN 0.078 nan 8.230 nan 0.000 0.445 188 V N 4.900 124.677 119.914 -0.229 0.000 2.293 188 V HA 0.276 4.385 4.120 -0.018 0.000 0.275 188 V C -1.873 174.054 176.094 -0.278 0.000 1.021 188 V CA -1.558 60.544 62.300 -0.329 0.000 0.815 188 V CB 0.979 32.458 31.823 -0.574 0.000 1.025 188 V HN 0.620 nan 8.190 nan 0.000 0.448 189 P HA 0.294 nan 4.420 nan 0.000 0.274 189 P C -2.679 174.509 177.300 -0.187 0.000 1.246 189 P CA -1.597 61.171 63.100 -0.552 0.000 0.795 189 P CB 0.506 31.400 31.700 -1.344 0.000 1.006 190 P HA 0.072 nan 4.420 nan 0.000 0.276 190 P C -0.356 176.951 177.300 0.011 0.000 1.252 190 P CA -0.404 62.689 63.100 -0.012 0.000 0.802 190 P CB 0.356 32.041 31.700 -0.026 0.000 1.035 191 Y N 1.486 121.437 120.300 -0.582 0.000 2.865 191 Y HA -0.014 4.526 4.550 -0.018 0.000 0.338 191 Y C 0.140 175.982 175.900 -0.097 0.000 1.269 191 Y CA 1.063 58.766 58.100 -0.662 0.000 1.585 191 Y CB -0.110 37.782 38.460 -0.947 0.000 1.224 191 Y HN 0.304 nan 8.280 nan 0.000 0.554 192 D N 5.810 126.260 120.400 0.084 0.000 2.369 192 D HA 0.041 4.670 4.640 -0.018 0.000 0.212 192 D C -0.267 176.063 176.300 0.051 0.000 1.326 192 D CA -0.363 53.741 54.000 0.174 0.000 0.933 192 D CB 1.122 42.069 40.800 0.245 0.000 1.516 192 D HN 0.801 nan 8.370 nan 0.000 0.557 193 Q N 1.339 121.154 119.800 0.025 0.000 2.364 193 Q HA 0.012 4.341 4.340 -0.018 0.000 0.207 193 Q C 1.608 177.623 176.000 0.026 0.000 0.970 193 Q CA 1.292 57.105 55.803 0.017 0.000 0.888 193 Q CB 0.413 29.184 28.738 0.056 0.000 0.951 193 Q HN 0.470 nan 8.270 nan 0.000 0.469 194 A N 0.773 123.598 122.820 0.008 0.000 1.997 194 A HA 0.001 4.311 4.320 -0.018 0.000 0.212 194 A C 1.702 179.241 177.584 -0.074 0.000 1.178 194 A CA 0.580 52.607 52.037 -0.017 0.000 0.698 194 A CB 0.279 19.272 19.000 -0.012 0.000 0.842 194 A HN 0.068 nan 8.150 nan 0.000 0.458 195 K N -2.052 118.236 120.400 -0.186 0.000 2.370 195 K HA 0.186 4.495 4.320 -0.018 0.000 0.194 195 K C -0.471 175.815 176.600 -0.523 0.000 1.070 195 K CA 0.484 56.512 56.287 -0.432 0.000 0.998 195 K CB 0.372 32.419 32.500 -0.755 0.000 0.911 195 K HN 0.572 nan 8.250 nan 0.000 0.533 196 Y N -0.384 120.001 120.300 0.142 0.000 2.629 196 Y HA 0.319 4.858 4.550 -0.018 0.000 0.282 196 Y C 1.113 177.102 175.900 0.148 0.000 0.994 196 Y CA -0.690 57.522 58.100 0.187 0.000 1.126 196 Y CB 0.814 39.406 38.460 0.220 0.000 1.187 196 Y HN -0.022 nan 8.280 nan 0.000 0.600 197 A N 0.288 123.221 122.820 0.188 0.000 1.972 197 A HA -0.078 4.232 4.320 -0.018 0.000 0.219 197 A C 2.358 180.037 177.584 0.158 0.000 1.169 197 A CA 1.878 53.998 52.037 0.139 0.000 0.635 197 A CB -0.879 18.169 19.000 0.080 0.000 0.810 197 A HN 0.679 nan 8.150 nan 0.000 0.446 198 G N -0.658 108.245 108.800 0.172 0.000 2.480 198 G HA2 -0.223 3.726 3.960 -0.018 0.000 0.216 198 G HA3 -0.223 3.726 3.960 -0.018 0.000 0.216 198 G C 1.606 176.621 174.900 0.193 0.000 1.200 198 G CA 1.726 46.912 45.100 0.143 0.000 0.782 198 G HN 0.414 nan 8.290 nan 0.000 0.554 199 T N 0.978 115.705 114.554 0.289 0.000 2.708 199 T HA -0.042 4.298 4.350 -0.018 0.000 0.266 199 T C 2.492 177.348 174.700 0.260 0.000 1.037 199 T CA 1.544 63.839 62.100 0.324 0.000 1.146 199 T CB -0.693 68.395 68.868 0.368 0.000 0.865 199 T HN 0.378 nan 8.240 nan 0.000 0.435 200 G N 1.017 109.987 108.800 0.283 0.000 2.442 200 G HA2 -0.067 3.882 3.960 -0.018 0.000 0.219 200 G HA3 -0.067 3.882 3.960 -0.018 0.000 0.219 200 G C 1.788 176.830 174.900 0.237 0.000 1.141 200 G CA 0.948 46.227 45.100 0.298 0.000 0.763 200 G HN 0.589 nan 8.290 nan 0.000 0.554 201 A N 1.080 124.010 122.820 0.182 0.000 1.898 201 A HA 0.357 4.666 4.320 -0.018 0.000 0.216 201 A C 2.819 180.503 177.584 0.167 0.000 1.181 201 A CA 2.068 54.190 52.037 0.141 0.000 0.620 201 A CB -0.757 18.297 19.000 0.090 0.000 0.819 201 A HN 0.729 nan 8.150 nan 0.000 0.442 202 A N 0.175 123.113 122.820 0.197 0.000 1.877 202 A HA -0.091 4.218 4.320 -0.018 0.000 0.216 202 A C 2.117 179.851 177.584 0.250 0.000 1.186 202 A CA 1.568 53.785 52.037 0.299 0.000 0.620 202 A CB -0.642 18.503 19.000 0.242 0.000 0.822 202 A HN 0.500 nan 8.150 nan 0.000 0.443 203 I N -0.682 120.009 120.570 0.203 0.000 2.226 203 I HA -0.246 3.914 4.170 -0.018 0.000 0.245 203 I C 2.580 178.705 176.117 0.013 0.000 1.100 203 I CA 1.813 63.200 61.300 0.145 0.000 1.374 203 I CB -0.422 37.611 38.000 0.055 0.000 1.057 203 I HN 0.549 nan 8.210 nan 0.000 0.413 204 E N 0.516 120.686 120.200 -0.051 0.000 2.106 204 E HA -0.273 4.067 4.350 -0.018 0.000 0.192 204 E C 2.244 178.734 176.600 -0.184 0.000 0.984 204 E CA 1.268 57.392 56.400 -0.461 0.000 0.806 204 E CB -0.102 29.432 29.700 -0.276 0.000 0.750 204 E HN 0.485 nan 8.360 nan 0.000 0.458 205 Y N 0.447 120.665 120.300 -0.137 0.000 2.184 205 Y HA -0.045 4.493 4.550 -0.019 0.000 0.290 205 Y C 2.135 177.843 175.900 -0.319 0.000 1.129 205 Y CA 1.560 59.583 58.100 -0.127 0.000 1.144 205 Y CB -0.460 37.906 38.460 -0.157 0.000 0.995 205 Y HN 0.143 nan 8.280 nan 0.000 0.513 206 A N -0.702 121.861 122.820 -0.428 0.000 1.865 206 A HA -0.176 4.133 4.320 -0.018 0.000 0.217 206 A C 2.313 179.687 177.584 -0.350 0.000 1.191 206 A CA 2.292 53.953 52.037 -0.626 0.000 0.623 206 A CB -1.341 17.349 19.000 -0.516 0.000 0.826 206 A HN 0.302 nan 8.150 nan 0.000 0.444 207 V N -0.100 119.672 119.914 -0.237 0.000 2.307 207 V HA -0.178 3.931 4.120 -0.018 0.000 0.245 207 V C 2.391 178.337 176.094 -0.246 0.000 1.045 207 V CA 1.894 64.088 62.300 -0.178 0.000 1.024 207 V CB -0.595 31.192 31.823 -0.059 0.000 0.651 207 V HN 0.544 nan 8.190 nan 0.000 0.449 208 L N -1.583 119.424 121.223 -0.360 0.000 2.477 208 L HA 0.110 4.439 4.340 -0.018 0.000 0.220 208 L C 2.263 178.747 176.870 -0.643 0.000 1.106 208 L CA 0.689 55.255 54.840 -0.457 0.000 0.851 208 L CB -0.410 41.321 42.059 -0.547 0.000 0.994 208 L HN 0.435 nan 8.230 nan 0.000 0.462 209 H N -0.729 118.061 119.070 -0.466 0.000 2.501 209 H HA 0.222 4.767 4.556 -0.018 0.000 0.281 209 H C 1.984 177.011 175.328 -0.502 0.000 0.988 209 H CA 0.548 56.259 56.048 -0.561 0.000 1.232 209 H CB 0.945 30.102 29.762 -1.007 0.000 1.455 209 H HN 0.208 nan 8.280 nan 0.000 0.501 210 L N 0.819 121.789 121.223 -0.421 0.000 2.585 210 L HA 0.052 4.381 4.340 -0.018 0.000 0.226 210 L C 0.320 177.065 176.870 -0.209 0.000 1.113 210 L CA 0.149 54.813 54.840 -0.294 0.000 0.876 210 L CB 0.232 42.094 42.059 -0.327 0.000 1.072 210 L HN 0.012 nan 8.230 nan 0.000 0.468 211 K N 0.157 120.421 120.400 -0.226 0.000 3.071 211 K HA -0.146 4.163 4.320 -0.018 0.000 0.265 211 K C 0.160 176.682 176.600 -0.130 0.000 1.060 211 K CA 0.674 56.862 56.287 -0.165 0.000 0.767 211 K CB -2.705 29.715 32.500 -0.133 0.000 1.241 211 K HN 0.339 nan 8.250 nan 0.000 0.486 212 V N -2.140 117.692 119.914 -0.137 0.000 3.209 212 V HA 0.055 4.164 4.120 -0.018 0.000 0.305 212 V C 1.384 177.419 176.094 -0.098 0.000 1.127 212 V CA 0.620 62.860 62.300 -0.099 0.000 1.235 212 V CB 1.385 33.167 31.823 -0.068 0.000 0.987 212 V HN 0.278 nan 8.190 nan 0.000 0.499 213 S N 1.997 117.621 115.700 -0.126 0.000 2.559 213 S HA 0.318 4.777 4.470 -0.018 0.000 0.226 213 S C 0.286 174.801 174.600 -0.142 0.000 1.000 213 S CA -0.314 57.809 58.200 -0.129 0.000 0.948 213 S CB -0.468 62.644 63.200 -0.147 0.000 0.870 213 S HN 0.914 nan 8.310 nan 0.000 0.497 214 N N 0.751 119.362 118.700 -0.148 0.000 2.308 214 N HA 0.468 5.197 4.740 -0.018 0.000 0.283 214 N C -1.701 173.828 175.510 0.032 0.000 1.105 214 N CA -0.332 52.661 53.050 -0.096 0.000 0.840 214 N CB 2.134 40.478 38.487 -0.239 0.000 1.633 214 N HN 0.041 nan 8.380 nan 0.000 0.476 215 I N 1.602 122.219 120.570 0.079 0.000 2.466 215 I HA 0.398 4.557 4.170 -0.018 0.000 0.289 215 I C -0.757 175.457 176.117 0.162 0.000 1.026 215 I CA -0.892 60.501 61.300 0.156 0.000 1.078 215 I CB 2.145 40.233 38.000 0.147 0.000 1.249 215 I HN 0.068 nan 8.210 nan 0.000 0.429 216 V N 6.676 126.724 119.914 0.224 0.000 2.483 216 V HA 0.387 4.497 4.120 -0.018 0.000 0.297 216 V C -0.203 176.016 176.094 0.209 0.000 1.027 216 V CA -0.778 61.627 62.300 0.176 0.000 0.855 216 V CB 1.981 33.937 31.823 0.221 0.000 0.995 216 V HN 0.375 nan 8.190 nan 0.000 0.424 217 V N 6.354 126.334 119.914 0.110 0.000 2.333 217 V HA 0.464 4.573 4.120 -0.018 0.000 0.274 217 V C -0.077 176.071 176.094 0.090 0.000 1.028 217 V CA -0.202 62.180 62.300 0.136 0.000 0.851 217 V CB 1.171 33.007 31.823 0.022 0.000 1.000 217 V HN 0.708 nan 8.190 nan 0.000 0.456 218 I N 4.613 125.293 120.570 0.184 0.000 2.321 218 I HA 0.596 4.755 4.170 -0.018 0.000 0.291 218 I C 0.983 177.256 176.117 0.261 0.000 0.998 218 I CA -0.029 61.396 61.300 0.209 0.000 1.227 218 I CB 1.450 39.619 38.000 0.282 0.000 1.368 218 I HN 0.659 nan 8.210 nan 0.000 0.466 219 G N 3.824 112.790 108.800 0.276 0.000 2.531 219 G HA2 0.673 4.622 3.960 -0.018 0.000 0.313 219 G HA3 0.673 4.622 3.960 -0.018 0.000 0.313 219 G C -1.106 173.976 174.900 0.304 0.000 1.238 219 G CA -0.219 45.063 45.100 0.302 0.000 0.994 219 G HN 0.808 nan 8.290 nan 0.000 0.493 220 H N -2.597 116.548 119.070 0.125 0.000 3.017 220 H HA 0.631 5.177 4.556 -0.017 0.000 0.346 220 H C -0.111 175.026 175.328 -0.319 0.000 1.286 220 H CA -0.389 55.518 56.048 -0.236 0.000 1.120 220 H CB 0.710 30.461 29.762 -0.017 0.000 1.860 220 H HN 0.686 nan 8.280 nan 0.000 0.542 221 S N 1.235 116.571 115.700 -0.607 0.000 2.568 221 S HA 0.402 4.862 4.470 -0.018 0.000 0.282 221 S C 0.644 175.067 174.600 -0.296 0.000 1.338 221 S CA -0.358 57.542 58.200 -0.500 0.000 1.045 221 S CB -0.096 62.601 63.200 -0.837 0.000 0.873 221 S HN 1.956 nan 8.310 nan 0.000 0.516 222 A N 1.005 123.744 122.820 -0.134 0.000 1.759 222 A HA -0.141 4.168 4.320 -0.018 0.000 0.234 222 A C 0.313 177.999 177.584 0.171 0.000 1.288 222 A CA 0.313 52.374 52.037 0.040 0.000 0.717 222 A CB -2.210 16.890 19.000 0.166 0.000 1.193 222 A HN 1.786 nan 8.150 nan 0.000 0.250 223 C N 3.220 122.505 119.300 -0.024 0.000 2.281 223 C HA 0.658 5.108 4.460 -0.018 0.000 0.323 223 C C 1.774 176.811 174.990 0.078 0.000 1.270 223 C CA 0.240 59.233 59.018 -0.043 0.000 1.559 223 C CB 0.083 27.593 27.740 -0.383 0.000 2.239 223 C HN 1.519 nan 8.230 nan 0.000 0.488 224 G N 3.883 112.784 108.800 0.169 0.000 2.432 224 G HA2 -0.009 3.940 3.960 -0.018 0.000 0.219 224 G HA3 -0.009 3.940 3.960 -0.018 0.000 0.219 224 G C 1.507 176.494 174.900 0.145 0.000 1.135 224 G CA 1.148 46.334 45.100 0.144 0.000 0.767 224 G HN 1.019 nan 8.290 nan 0.000 0.550 225 G N 1.202 110.104 108.800 0.171 0.000 2.433 225 G HA2 -0.151 3.798 3.960 -0.018 0.000 0.216 225 G HA3 -0.151 3.798 3.960 -0.018 0.000 0.216 225 G C 1.647 176.648 174.900 0.168 0.000 1.186 225 G CA 0.841 46.066 45.100 0.208 0.000 0.779 225 G HN 0.277 nan 8.290 nan 0.000 0.543 226 I N 1.268 121.894 120.570 0.092 0.000 2.226 226 I HA -0.113 4.046 4.170 -0.018 0.000 0.245 226 I C 2.529 178.678 176.117 0.053 0.000 1.100 226 I CA 1.309 62.638 61.300 0.049 0.000 1.374 226 I CB -0.912 37.070 38.000 -0.029 0.000 1.057 226 I HN 0.243 nan 8.210 nan 0.000 0.413 227 K N 0.875 121.299 120.400 0.040 0.000 2.103 227 K HA -0.177 4.132 4.320 -0.018 0.000 0.207 227 K C 2.083 178.751 176.600 0.114 0.000 1.048 227 K CA 1.718 58.053 56.287 0.079 0.000 0.930 227 K CB -0.328 32.235 32.500 0.105 0.000 0.716 227 K HN 0.379 nan 8.250 nan 0.000 0.444 228 G N 1.231 110.068 108.800 0.061 0.000 2.421 228 G HA2 -0.201 3.748 3.960 -0.018 0.000 0.217 228 G HA3 -0.201 3.748 3.960 -0.018 0.000 0.217 228 G C 1.364 176.335 174.900 0.119 0.000 1.143 228 G CA 0.533 45.565 45.100 -0.112 0.000 0.784 228 G HN 0.309 nan 8.290 nan 0.000 0.541 229 L N 0.571 121.972 121.223 0.297 0.000 2.042 229 L HA 0.030 4.359 4.340 -0.018 0.000 0.210 229 L C 2.571 179.679 176.870 0.397 0.000 1.076 229 L CA 1.563 56.657 54.840 0.424 0.000 0.749 229 L CB -0.487 41.702 42.059 0.216 0.000 0.893 229 L HN 0.210 nan 8.230 nan 0.000 0.432 230 L N -0.787 120.584 121.223 0.247 0.000 2.072 230 L HA -0.116 4.214 4.340 -0.018 0.000 0.205 230 L C 2.629 179.646 176.870 0.246 0.000 1.079 230 L CA 1.255 56.255 54.840 0.267 0.000 0.752 230 L CB -0.795 41.441 42.059 0.294 0.000 0.906 230 L HN 0.481 nan 8.230 nan 0.000 0.436 231 S N -0.618 115.156 115.700 0.124 0.000 2.406 231 S HA -0.068 4.391 4.470 -0.018 0.000 0.228 231 S C 0.774 175.290 174.600 -0.140 0.000 1.020 231 S CA 0.154 58.297 58.200 -0.094 0.000 0.965 231 S CB -0.730 62.309 63.200 -0.269 0.000 0.798 231 S HN 0.131 nan 8.310 nan 0.000 0.488 232 F N 3.529 123.471 119.950 -0.013 0.000 2.495 232 F HA 0.250 4.766 4.527 -0.018 0.000 0.365 232 F C -0.721 174.961 175.800 -0.198 0.000 1.090 232 F CA -2.162 55.671 58.000 -0.280 0.000 1.235 232 F CB 0.792 39.352 39.000 -0.734 0.000 1.119 232 F HN 0.052 nan 8.300 nan 0.000 0.562 233 P HA -0.172 nan 4.420 nan 0.000 0.217 233 P C 0.255 177.683 177.300 0.213 0.000 1.151 233 P CA 1.073 64.234 63.100 0.102 0.000 0.828 233 P CB 0.057 31.793 31.700 0.060 0.000 0.788 234 F N 0.906 120.921 119.950 0.109 0.000 3.027 234 F HA -0.164 4.352 4.527 -0.018 0.000 0.276 234 F C 0.358 176.241 175.800 0.139 0.000 0.967 234 F CA 0.884 58.962 58.000 0.131 0.000 0.929 234 F CB -2.402 36.664 39.000 0.110 0.000 0.873 234 F HN 0.158 nan 8.300 nan 0.000 0.787 235 D N -0.599 119.931 120.400 0.217 0.000 2.559 235 D HA 0.398 5.027 4.640 -0.018 0.000 0.234 235 D C 1.546 177.926 176.300 0.133 0.000 1.226 235 D CA 0.480 54.575 54.000 0.158 0.000 0.830 235 D CB 0.350 41.216 40.800 0.110 0.000 1.028 235 D HN 0.564 nan 8.370 nan 0.000 0.492 236 G N 0.728 109.634 108.800 0.176 0.000 2.175 236 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.244 236 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.244 236 G C 0.367 175.318 174.900 0.086 0.000 0.982 236 G CA 0.323 45.481 45.100 0.097 0.000 0.641 236 G HN 0.770 nan 8.290 nan 0.000 0.527 237 T N -1.553 113.100 114.554 0.165 0.000 2.792 237 T HA 0.700 5.039 4.350 -0.018 0.000 0.280 237 T C -0.923 173.952 174.700 0.293 0.000 0.990 237 T CA -0.889 61.301 62.100 0.150 0.000 0.960 237 T CB 2.301 71.215 68.868 0.076 0.000 0.939 237 T HN 0.314 nan 8.240 nan 0.000 0.439 238 Y N 1.704 121.932 120.300 -0.119 0.000 2.393 238 Y HA 0.540 5.080 4.550 -0.018 0.000 0.341 238 Y C 1.273 177.081 175.900 -0.153 0.000 0.988 238 Y CA -1.580 56.403 58.100 -0.195 0.000 1.078 238 Y CB 2.527 40.877 38.460 -0.184 0.000 1.203 238 Y HN 0.888 nan 8.280 nan 0.000 0.453 239 S N -0.848 114.779 115.700 -0.121 0.000 2.559 239 S HA 0.170 4.629 4.470 -0.018 0.000 0.226 239 S C 0.316 174.886 174.600 -0.050 0.000 1.000 239 S CA 0.205 58.381 58.200 -0.040 0.000 0.948 239 S CB -0.230 62.989 63.200 0.031 0.000 0.870 239 S HN 0.639 nan 8.310 nan 0.000 0.497 240 T N -1.414 113.053 114.554 -0.146 0.000 2.930 240 T HA 0.591 4.930 4.350 -0.018 0.000 0.290 240 T C -0.205 174.464 174.700 -0.053 0.000 1.052 240 T CA -0.482 61.568 62.100 -0.083 0.000 1.017 240 T CB 1.632 70.413 68.868 -0.145 0.000 1.137 240 T HN -0.151 nan 8.240 nan 0.000 0.511 241 D N -0.453 119.922 120.400 -0.041 0.000 2.149 241 D HA 0.219 4.848 4.640 -0.018 0.000 0.206 241 D C 0.716 176.734 176.300 -0.470 0.000 0.967 241 D CA 1.195 55.046 54.000 -0.248 0.000 0.848 241 D CB 0.007 40.705 40.800 -0.169 0.000 0.998 241 D HN 0.606 nan 8.370 nan 0.000 0.474 242 F N -1.363 118.640 119.950 0.090 0.000 2.815 242 F HA 0.329 4.846 4.527 -0.017 0.000 0.328 242 F C 1.644 177.551 175.800 0.178 0.000 0.982 242 F CA -0.321 57.760 58.000 0.135 0.000 1.154 242 F CB 0.121 39.177 39.000 0.094 0.000 0.980 242 F HN -0.190 nan 8.300 nan 0.000 0.603 243 I N 1.045 121.799 120.570 0.307 0.000 2.113 243 I HA -0.337 3.822 4.170 -0.018 0.000 0.242 243 I C 2.145 178.386 176.117 0.206 0.000 1.064 243 I CA 1.967 63.432 61.300 0.275 0.000 1.320 243 I CB -0.373 37.767 38.000 0.234 0.000 1.028 243 I HN 0.185 nan 8.210 nan 0.000 0.406 244 E N 0.102 120.207 120.200 -0.158 0.000 2.047 244 E HA -0.227 4.112 4.350 -0.018 0.000 0.191 244 E C 2.201 178.905 176.600 0.173 0.000 0.987 244 E CA 0.861 57.038 56.400 -0.372 0.000 0.799 244 E CB -0.073 28.723 29.700 -1.506 0.000 0.752 244 E HN 0.308 nan 8.360 nan 0.000 0.449 245 E N 0.473 120.879 120.200 0.343 0.000 2.086 245 E HA -0.224 4.116 4.350 -0.018 0.000 0.200 245 E C 1.589 178.470 176.600 0.468 0.000 1.012 245 E CA 1.051 57.750 56.400 0.498 0.000 0.812 245 E CB -0.322 29.637 29.700 0.431 0.000 0.743 245 E HN 0.489 nan 8.360 nan 0.000 0.453 246 W N 1.279 122.748 121.300 0.281 0.000 2.453 246 W HA -0.115 4.534 4.660 -0.018 0.000 0.289 246 W C 1.848 178.492 176.519 0.208 0.000 1.215 246 W CA 1.915 59.413 57.345 0.256 0.000 1.297 246 W CB 0.152 29.755 29.460 0.239 0.000 1.113 246 W HN 0.004 nan 8.180 nan 0.000 0.551 247 V N 0.940 120.990 119.914 0.226 0.000 2.970 247 V HA -0.206 3.903 4.120 -0.018 0.000 0.260 247 V C 2.242 178.315 176.094 -0.035 0.000 1.100 247 V CA 2.032 64.388 62.300 0.093 0.000 1.122 247 V CB -1.039 30.986 31.823 0.336 0.000 0.721 247 V HN 0.236 nan 8.190 nan 0.000 0.483 248 K N 1.286 121.683 120.400 -0.004 0.000 2.218 248 K HA -0.166 4.144 4.320 -0.018 0.000 0.205 248 K C 1.964 178.418 176.600 -0.244 0.000 1.046 248 K CA 2.320 58.457 56.287 -0.249 0.000 0.933 248 K CB -0.794 31.689 32.500 -0.030 0.000 0.728 248 K HN 0.501 nan 8.250 nan 0.000 0.454 249 I N 1.825 122.248 120.570 -0.245 0.000 2.300 249 I HA -0.221 3.938 4.170 -0.018 0.000 0.252 249 I C 2.283 178.257 176.117 -0.239 0.000 1.119 249 I CA 1.563 62.688 61.300 -0.291 0.000 1.384 249 I CB -0.546 37.145 38.000 -0.517 0.000 1.062 249 I HN 0.506 nan 8.210 nan 0.000 0.426 250 G N -0.072 108.594 108.800 -0.224 0.000 3.141 250 G HA2 0.139 4.088 3.960 -0.018 0.000 0.218 250 G HA3 0.139 4.088 3.960 -0.018 0.000 0.218 250 G C 1.495 176.298 174.900 -0.160 0.000 1.170 250 G CA -0.276 44.727 45.100 -0.161 0.000 0.769 250 G HN 0.225 nan 8.290 nan 0.000 0.546 251 L N 1.104 122.190 121.223 -0.230 0.000 1.997 251 L HA -0.123 4.207 4.340 -0.018 0.000 0.216 251 L C 0.592 177.384 176.870 -0.131 0.000 1.074 251 L CA 1.730 56.428 54.840 -0.236 0.000 0.763 251 L CB -1.165 40.718 42.059 -0.293 0.000 0.890 251 L HN 0.179 nan 8.230 nan 0.000 0.434 252 P HA -0.287 nan 4.420 nan 0.000 0.215 252 P C 1.403 178.665 177.300 -0.062 0.000 1.163 252 P CA 2.431 65.487 63.100 -0.073 0.000 0.894 252 P CB -0.093 31.567 31.700 -0.067 0.000 0.791 253 A N 0.460 123.241 122.820 -0.065 0.000 1.948 253 A HA -0.241 4.068 4.320 -0.018 0.000 0.220 253 A C 2.442 179.999 177.584 -0.044 0.000 1.177 253 A CA 2.447 54.453 52.037 -0.053 0.000 0.636 253 A CB -1.382 17.588 19.000 -0.051 0.000 0.815 253 A HN 0.238 nan 8.150 nan 0.000 0.449 254 K N -0.484 119.888 120.400 -0.046 0.000 2.057 254 K HA -0.049 4.260 4.320 -0.018 0.000 0.206 254 K C 2.207 178.803 176.600 -0.007 0.000 1.050 254 K CA 1.142 57.417 56.287 -0.019 0.000 0.935 254 K CB -0.356 32.135 32.500 -0.015 0.000 0.715 254 K HN 0.363 nan 8.250 nan 0.000 0.439 255 A N 1.962 124.769 122.820 -0.022 0.000 1.851 255 A HA -0.251 4.058 4.320 -0.018 0.000 0.216 255 A C 2.074 179.650 177.584 -0.012 0.000 1.195 255 A CA 2.071 54.101 52.037 -0.012 0.000 0.622 255 A CB -0.701 18.285 19.000 -0.023 0.000 0.831 255 A HN 0.438 nan 8.150 nan 0.000 0.444 256 K N -0.541 119.844 120.400 -0.024 0.000 1.988 256 K HA -0.189 4.120 4.320 -0.018 0.000 0.221 256 K C 1.927 178.518 176.600 -0.016 0.000 1.053 256 K CA 2.214 58.484 56.287 -0.028 0.000 0.959 256 K CB -0.709 31.767 32.500 -0.040 0.000 0.728 256 K HN 0.221 nan 8.250 nan 0.000 0.447 257 V N 1.355 121.260 119.914 -0.015 0.000 2.278 257 V HA -0.324 3.785 4.120 -0.018 0.000 0.251 257 V C 2.357 178.480 176.094 0.048 0.000 1.062 257 V CA 2.480 64.782 62.300 0.004 0.000 1.038 257 V CB -0.434 31.375 31.823 -0.024 0.000 0.646 257 V HN 0.488 nan 8.190 nan 0.000 0.447 258 K N -0.750 119.671 120.400 0.036 0.000 2.097 258 K HA -0.101 4.208 4.320 -0.018 0.000 0.206 258 K C 2.156 178.775 176.600 0.032 0.000 1.049 258 K CA 1.495 57.813 56.287 0.052 0.000 0.933 258 K CB -0.388 32.145 32.500 0.056 0.000 0.717 258 K HN 0.617 nan 8.250 nan 0.000 0.442 259 A N 0.644 123.469 122.820 0.008 0.000 1.897 259 A HA -0.187 4.122 4.320 -0.018 0.000 0.215 259 A C 2.037 179.593 177.584 -0.047 0.000 1.181 259 A CA 1.330 53.358 52.037 -0.014 0.000 0.620 259 A CB -0.449 18.539 19.000 -0.021 0.000 0.821 259 A HN 0.423 nan 8.150 nan 0.000 0.443 260 Q N -0.789 118.974 119.800 -0.061 0.000 1.969 260 Q HA -0.140 4.189 4.340 -0.018 0.000 0.198 260 Q C 0.088 175.907 176.000 -0.301 0.000 0.978 260 Q CA 1.431 57.126 55.803 -0.180 0.000 0.830 260 Q CB -0.030 28.613 28.738 -0.158 0.000 0.896 260 Q HN 0.791 nan 8.270 nan 0.000 0.431 261 H N -0.780 118.219 119.070 -0.119 0.000 2.432 261 H HA 0.291 4.836 4.556 -0.018 0.000 0.226 261 H C 0.657 175.974 175.328 -0.019 0.000 1.634 261 H CA 0.176 56.175 56.048 -0.082 0.000 1.253 261 H CB 0.650 30.337 29.762 -0.125 0.000 1.584 261 H HN 0.447 nan 8.280 nan 0.000 0.545 262 G N 0.655 109.483 108.800 0.047 0.000 2.443 262 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.219 262 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.219 262 G C 0.897 175.838 174.900 0.068 0.000 1.131 262 G CA 0.825 45.958 45.100 0.054 0.000 0.775 262 G HN 0.581 nan 8.290 nan 0.000 0.547 263 D N -0.248 120.190 120.400 0.062 0.000 2.424 263 D HA 0.502 5.131 4.640 -0.018 0.000 0.220 263 D C 0.854 177.207 176.300 0.088 0.000 1.150 263 D CA -0.192 53.846 54.000 0.063 0.000 0.831 263 D CB 0.284 41.106 40.800 0.037 0.000 0.981 263 D HN 0.256 nan 8.370 nan 0.000 0.500 264 A N 1.778 124.674 122.820 0.127 0.000 2.363 264 A HA 0.504 4.814 4.320 -0.018 0.000 0.270 264 A C -2.065 175.591 177.584 0.119 0.000 1.121 264 A CA -1.355 50.767 52.037 0.141 0.000 0.800 264 A CB 0.204 19.332 19.000 0.214 0.000 1.052 264 A HN 0.148 nan 8.150 nan 0.000 0.493 265 P HA -0.068 nan 4.420 nan 0.000 0.265 265 P C 0.549 177.929 177.300 0.133 0.000 1.193 265 P CA 0.020 63.183 63.100 0.105 0.000 0.765 265 P CB 0.331 32.072 31.700 0.069 0.000 0.823 266 F N 3.789 123.744 119.950 0.008 0.000 2.085 266 F HA -0.315 4.201 4.527 -0.018 0.000 0.299 266 F C 2.384 178.177 175.800 -0.013 0.000 1.096 266 F CA 2.390 60.391 58.000 0.001 0.000 1.227 266 F CB -1.071 37.928 39.000 -0.002 0.000 0.983 266 F HN 0.455 nan 8.300 nan 0.000 0.482 267 A N -0.310 122.541 122.820 0.051 0.000 1.859 267 A HA -0.314 3.995 4.320 -0.018 0.000 0.217 267 A C 2.303 179.798 177.584 -0.149 0.000 1.198 267 A CA 2.109 54.113 52.037 -0.055 0.000 0.629 267 A CB -1.220 17.785 19.000 0.007 0.000 0.830 267 A HN 0.567 nan 8.150 nan 0.000 0.446 268 E N -0.637 119.492 120.200 -0.118 0.000 2.031 268 E HA -0.184 4.155 4.350 -0.018 0.000 0.193 268 E C 2.027 178.461 176.600 -0.276 0.000 0.994 268 E CA 1.107 57.384 56.400 -0.205 0.000 0.800 268 E CB -0.236 29.389 29.700 -0.126 0.000 0.752 268 E HN 0.403 nan 8.360 nan 0.000 0.447 269 L N 1.526 122.665 121.223 -0.140 0.000 2.011 269 L HA -0.295 4.034 4.340 -0.018 0.000 0.225 269 L C 2.538 179.269 176.870 -0.231 0.000 1.084 269 L CA 2.190 56.971 54.840 -0.099 0.000 0.791 269 L CB -1.431 40.596 42.059 -0.053 0.000 0.898 269 L HN 0.463 nan 8.230 nan 0.000 0.440 270 C N -0.453 118.596 119.300 -0.419 0.000 2.391 270 C HA -0.221 4.228 4.460 -0.018 0.000 0.276 270 C C 2.713 177.543 174.990 -0.267 0.000 1.217 270 C CA 1.496 60.271 59.018 -0.404 0.000 1.766 270 C CB -1.309 26.132 27.740 -0.499 0.000 2.046 270 C HN 0.662 nan 8.230 nan 0.000 0.475 271 T N -0.619 113.760 114.554 -0.291 0.000 2.684 271 T HA -0.199 4.140 4.350 -0.018 0.000 0.267 271 T C 1.604 176.063 174.700 -0.402 0.000 1.036 271 T CA 1.644 63.550 62.100 -0.323 0.000 1.148 271 T CB -0.463 68.176 68.868 -0.381 0.000 0.863 271 T HN 0.604 nan 8.240 nan 0.000 0.436 272 H N 0.034 118.906 119.070 -0.329 0.000 2.293 272 H HA -0.036 4.509 4.556 -0.018 0.000 0.300 272 H C 2.794 177.960 175.328 -0.270 0.000 1.082 272 H CA 1.072 56.910 56.048 -0.351 0.000 1.308 272 H CB -0.988 28.528 29.762 -0.408 0.000 1.375 272 H HN 0.387 nan 8.280 nan 0.000 0.495 273 C N 1.452 120.704 119.300 -0.080 0.000 2.419 273 C HA -0.083 4.367 4.460 -0.018 0.000 0.281 273 C C 2.494 177.437 174.990 -0.078 0.000 1.336 273 C CA 0.845 59.815 59.018 -0.078 0.000 1.770 273 C CB -0.838 26.855 27.740 -0.078 0.000 1.929 273 C HN 0.552 nan 8.230 nan 0.000 0.509 274 E N 0.187 120.323 120.200 -0.106 0.000 2.106 274 E HA -0.161 4.178 4.350 -0.018 0.000 0.192 274 E C 2.229 178.827 176.600 -0.003 0.000 0.984 274 E CA 1.103 57.481 56.400 -0.038 0.000 0.806 274 E CB -0.022 29.698 29.700 0.034 0.000 0.750 274 E HN 0.664 nan 8.360 nan 0.000 0.458 275 K N 0.570 120.883 120.400 -0.145 0.000 2.076 275 K HA -0.114 4.195 4.320 -0.018 0.000 0.204 275 K C 2.144 178.730 176.600 -0.024 0.000 1.051 275 K CA 0.938 57.166 56.287 -0.098 0.000 0.949 275 K CB 0.024 32.295 32.500 -0.381 0.000 0.726 275 K HN -0.088 nan 8.250 nan 0.000 0.443 276 E N 1.544 121.694 120.200 -0.082 0.000 2.051 276 E HA -0.150 4.189 4.350 -0.018 0.000 0.192 276 E C 1.846 178.445 176.600 -0.001 0.000 0.991 276 E CA 1.612 57.976 56.400 -0.060 0.000 0.799 276 E CB -0.301 29.356 29.700 -0.073 0.000 0.748 276 E HN 0.269 nan 8.360 nan 0.000 0.449 277 A N 0.069 122.890 122.820 0.000 0.000 1.997 277 A HA -0.212 4.098 4.320 -0.018 0.000 0.221 277 A C 2.480 180.090 177.584 0.044 0.000 1.172 277 A CA 1.853 53.892 52.037 0.004 0.000 0.645 277 A CB -0.842 18.157 19.000 -0.003 0.000 0.813 277 A HN 0.208 nan 8.150 nan 0.000 0.454 278 V N 0.948 120.938 119.914 0.127 0.000 2.407 278 V HA -0.264 3.846 4.120 -0.018 0.000 0.248 278 V C 2.223 178.421 176.094 0.174 0.000 1.055 278 V CA 2.053 64.461 62.300 0.179 0.000 1.049 278 V CB -0.930 31.107 31.823 0.356 0.000 0.662 278 V HN 0.594 nan 8.190 nan 0.000 0.455 279 N N 0.777 119.596 118.700 0.199 0.000 2.142 279 N HA -0.088 4.641 4.740 -0.018 0.000 0.186 279 N C 1.961 177.508 175.510 0.062 0.000 1.023 279 N CA 1.600 54.745 53.050 0.158 0.000 0.852 279 N CB -0.484 38.056 38.487 0.089 0.000 0.998 279 N HN 0.489 nan 8.380 nan 0.000 0.424 280 A N 0.992 123.825 122.820 0.021 0.000 1.883 280 A HA -0.123 4.186 4.320 -0.018 0.000 0.217 280 A C 2.548 180.109 177.584 -0.037 0.000 1.186 280 A CA 1.878 53.902 52.037 -0.021 0.000 0.624 280 A CB -0.819 18.152 19.000 -0.048 0.000 0.822 280 A HN 0.267 nan 8.150 nan 0.000 0.444 281 S N -0.192 115.480 115.700 -0.047 0.000 2.368 281 S HA -0.105 4.354 4.470 -0.018 0.000 0.225 281 S C 1.836 176.388 174.600 -0.079 0.000 1.030 281 S CA 1.433 59.573 58.200 -0.100 0.000 0.999 281 S CB -0.477 62.646 63.200 -0.129 0.000 0.844 281 S HN 0.493 nan 8.310 nan 0.000 0.459 282 L N 0.917 122.128 121.223 -0.020 0.000 2.042 282 L HA -0.113 4.217 4.340 -0.018 0.000 0.210 282 L C 2.768 179.646 176.870 0.012 0.000 1.076 282 L CA 1.279 56.122 54.840 0.005 0.000 0.749 282 L CB -1.138 40.966 42.059 0.074 0.000 0.893 282 L HN 0.436 nan 8.230 nan 0.000 0.432 283 G N -0.222 108.587 108.800 0.015 0.000 2.440 283 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.218 283 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.218 283 G C 1.359 176.263 174.900 0.007 0.000 1.154 283 G CA 0.747 45.854 45.100 0.012 0.000 0.767 283 G HN 0.332 nan 8.290 nan 0.000 0.552 284 N N 0.341 119.038 118.700 -0.005 0.000 2.381 284 N HA 0.014 4.743 4.740 -0.018 0.000 0.182 284 N C 2.191 177.785 175.510 0.139 0.000 1.025 284 N CA 0.370 53.435 53.050 0.024 0.000 0.888 284 N CB -0.179 38.296 38.487 -0.020 0.000 0.965 284 N HN 0.301 nan 8.380 nan 0.000 0.438 285 L N 0.493 121.771 121.223 0.092 0.000 2.191 285 L HA -0.053 4.277 4.340 -0.018 0.000 0.212 285 L C 1.807 178.791 176.870 0.190 0.000 1.103 285 L CA 0.631 55.557 54.840 0.142 0.000 0.769 285 L CB -0.239 41.819 42.059 -0.001 0.000 0.908 285 L HN 0.122 nan 8.230 nan 0.000 0.438 286 L N -0.554 120.717 121.223 0.081 0.000 2.551 286 L HA -0.089 4.240 4.340 -0.018 0.000 0.228 286 L C 2.363 179.229 176.870 -0.007 0.000 1.153 286 L CA 1.049 55.905 54.840 0.026 0.000 0.851 286 L CB -0.776 41.289 42.059 0.009 0.000 0.959 286 L HN 0.408 nan 8.230 nan 0.000 0.451 287 T N -4.156 110.392 114.554 -0.009 0.000 3.129 287 T HA -0.049 4.290 4.350 -0.018 0.000 0.251 287 T C 0.324 174.835 174.700 -0.316 0.000 1.117 287 T CA 0.051 62.050 62.100 -0.168 0.000 1.034 287 T CB -0.285 68.462 68.868 -0.202 0.000 0.968 287 T HN 0.061 nan 8.240 nan 0.000 0.526 288 Y N 1.688 121.920 120.300 -0.115 0.000 2.353 288 Y HA 0.399 4.938 4.550 -0.017 0.000 0.340 288 Y C -1.646 174.003 175.900 -0.418 0.000 0.972 288 Y CA -2.724 55.215 58.100 -0.270 0.000 1.157 288 Y CB 1.600 39.855 38.460 -0.342 0.000 1.157 288 Y HN -0.008 nan 8.280 nan 0.000 0.495 289 P HA -0.245 nan 4.420 nan 0.000 0.214 289 P C 1.299 178.537 177.300 -0.102 0.000 1.163 289 P CA 1.855 64.824 63.100 -0.219 0.000 0.889 289 P CB -0.044 31.552 31.700 -0.173 0.000 0.790 290 F N -2.079 117.948 119.950 0.127 0.000 2.408 290 F HA -0.055 4.461 4.527 -0.018 0.000 0.300 290 F C 1.764 177.589 175.800 0.043 0.000 1.090 290 F CA 0.510 58.555 58.000 0.074 0.000 1.427 290 F CB -2.093 36.954 39.000 0.079 0.000 1.070 290 F HN -0.235 nan 8.300 nan 0.000 0.549 291 V N 0.936 120.952 119.914 0.171 0.000 2.346 291 V HA -0.144 3.965 4.120 -0.018 0.000 0.244 291 V C 2.649 178.731 176.094 -0.020 0.000 1.037 291 V CA 1.562 63.931 62.300 0.114 0.000 1.029 291 V CB -0.604 31.276 31.823 0.095 0.000 0.663 291 V HN 0.238 nan 8.190 nan 0.000 0.454 292 R N 0.127 120.595 120.500 -0.054 0.000 2.083 292 R HA -0.257 4.073 4.340 -0.018 0.000 0.237 292 R C 2.374 178.618 176.300 -0.094 0.000 1.137 292 R CA 2.073 58.106 56.100 -0.113 0.000 0.951 292 R CB -0.431 29.830 30.300 -0.065 0.000 0.851 292 R HN 0.687 nan 8.270 nan 0.000 0.434 293 E N 0.105 120.296 120.200 -0.016 0.000 2.118 293 E HA -0.156 4.183 4.350 -0.018 0.000 0.195 293 E C 1.992 178.589 176.600 -0.006 0.000 0.992 293 E CA 1.390 57.798 56.400 0.013 0.000 0.804 293 E CB -0.220 29.511 29.700 0.052 0.000 0.741 293 E HN 0.411 nan 8.360 nan 0.000 0.458 294 G N 1.333 110.125 108.800 -0.013 0.000 2.421 294 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.216 294 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.216 294 G C 1.590 176.438 174.900 -0.085 0.000 1.171 294 G CA 0.835 45.916 45.100 -0.031 0.000 0.775 294 G HN 0.238 nan 8.290 nan 0.000 0.543 295 L N 0.200 121.295 121.223 -0.214 0.000 2.131 295 L HA -0.064 4.265 4.340 -0.018 0.000 0.210 295 L C 2.949 179.728 176.870 -0.153 0.000 1.092 295 L CA 0.305 54.893 54.840 -0.420 0.000 0.759 295 L CB -0.384 41.007 42.059 -1.114 0.000 0.903 295 L HN 0.094 nan 8.230 nan 0.000 0.435 296 V N 0.121 120.024 119.914 -0.018 0.000 2.358 296 V HA -0.209 3.900 4.120 -0.018 0.000 0.246 296 V C 1.791 177.971 176.094 0.142 0.000 1.047 296 V CA 1.614 64.047 62.300 0.222 0.000 1.035 296 V CB -0.494 31.422 31.823 0.154 0.000 0.658 296 V HN 0.528 nan 8.190 nan 0.000 0.452 297 N N -0.019 118.720 118.700 0.065 0.000 2.398 297 N HA 0.012 4.741 4.740 -0.018 0.000 0.188 297 N C 0.663 176.197 175.510 0.040 0.000 1.122 297 N CA 0.137 53.214 53.050 0.045 0.000 0.866 297 N CB -0.010 38.489 38.487 0.020 0.000 0.970 297 N HN 0.508 nan 8.380 nan 0.000 0.462 298 K N -0.978 119.453 120.400 0.051 0.000 3.209 298 K HA -0.162 4.147 4.320 -0.018 0.000 0.289 298 K C 0.462 177.066 176.600 0.008 0.000 1.191 298 K CA 1.235 57.549 56.287 0.046 0.000 0.851 298 K CB -2.406 30.133 32.500 0.065 0.000 1.242 298 K HN 0.449 nan 8.250 nan 0.000 0.480 299 T N -1.909 112.639 114.554 -0.010 0.000 3.107 299 T HA 0.337 4.676 4.350 -0.018 0.000 0.249 299 T C 0.304 174.979 174.700 -0.042 0.000 1.096 299 T CA -0.178 61.905 62.100 -0.028 0.000 1.012 299 T CB 0.224 69.073 68.868 -0.031 0.000 0.977 299 T HN 0.196 nan 8.240 nan 0.000 0.527 300 L N 0.818 122.015 121.223 -0.043 0.000 2.434 300 L HA 0.843 5.172 4.340 -0.018 0.000 0.260 300 L C -1.606 175.233 176.870 -0.053 0.000 0.983 300 L CA -1.006 53.803 54.840 -0.053 0.000 0.820 300 L CB 1.988 44.018 42.059 -0.049 0.000 1.361 300 L HN 0.181 nan 8.230 nan 0.000 0.410 301 A N 3.617 126.410 122.820 -0.044 0.000 2.475 301 A HA 0.855 5.164 4.320 -0.018 0.000 0.301 301 A C -2.073 175.504 177.584 -0.011 0.000 1.059 301 A CA -0.447 51.576 52.037 -0.024 0.000 0.710 301 A CB 1.471 20.464 19.000 -0.012 0.000 1.288 301 A HN 0.510 nan 8.150 nan 0.000 0.408 302 L N 1.514 122.738 121.223 0.002 0.000 2.346 302 L HA 0.644 4.973 4.340 -0.018 0.000 0.276 302 L C 0.085 176.966 176.870 0.017 0.000 1.006 302 L CA 0.079 54.926 54.840 0.012 0.000 0.817 302 L CB 1.633 43.693 42.059 0.002 0.000 1.272 302 L HN 0.796 nan 8.230 nan 0.000 0.421 303 K N 0.949 121.346 120.400 -0.006 0.000 2.482 303 K HA 0.870 5.180 4.320 -0.018 0.000 0.257 303 K C -0.615 175.834 176.600 -0.252 0.000 0.969 303 K CA -1.013 55.219 56.287 -0.092 0.000 0.842 303 K CB 2.501 34.983 32.500 -0.030 0.000 1.359 303 K HN 0.702 nan 8.250 nan 0.000 0.441 304 G N -0.225 108.157 108.800 -0.696 0.000 2.542 304 G HA2 0.683 4.632 3.960 -0.018 0.000 0.311 304 G HA3 0.683 4.632 3.960 -0.018 0.000 0.311 304 G C -1.004 172.984 174.900 -1.519 0.000 1.298 304 G CA -0.784 43.616 45.100 -1.166 0.000 0.973 304 G HN 0.590 nan 8.290 nan 0.000 0.487 305 G N -0.914 107.338 108.800 -0.913 0.000 2.574 305 G HA2 0.569 4.518 3.960 -0.018 0.000 0.299 305 G HA3 0.569 4.518 3.960 -0.018 0.000 0.299 305 G C -2.181 172.573 174.900 -0.243 0.000 1.298 305 G CA -0.754 43.947 45.100 -0.665 0.000 0.952 305 G HN 0.685 nan 8.290 nan 0.000 0.477 306 Y N 1.311 121.378 120.300 -0.389 0.000 2.322 306 Y HA 0.539 5.079 4.550 -0.017 0.000 0.324 306 Y C -1.848 174.141 175.900 0.149 0.000 1.027 306 Y CA -1.506 56.608 58.100 0.022 0.000 1.179 306 Y CB 1.553 40.117 38.460 0.172 0.000 1.136 306 Y HN 0.597 nan 8.280 nan 0.000 0.449 307 Y N 6.292 126.444 120.300 -0.247 0.000 2.341 307 Y HA 0.402 4.942 4.550 -0.017 0.000 0.340 307 Y C -0.726 174.853 175.900 -0.535 0.000 0.997 307 Y CA -1.156 56.910 58.100 -0.057 0.000 1.149 307 Y CB 0.885 39.454 38.460 0.181 0.000 1.171 307 Y HN 0.652 nan 8.280 nan 0.000 0.494 308 D N 7.389 127.398 120.400 -0.652 0.000 2.477 308 D HA 0.056 4.686 4.640 -0.018 0.000 0.239 308 D C 0.403 176.214 176.300 -0.815 0.000 1.102 308 D CA -0.353 53.181 54.000 -0.775 0.000 0.901 308 D CB 0.052 40.676 40.800 -0.293 0.000 1.026 308 D HN 0.561 nan 8.370 nan 0.000 0.515 309 F N 1.704 121.010 119.950 -1.073 0.000 2.641 309 F HA -0.025 4.491 4.527 -0.018 0.000 0.298 309 F C 1.422 177.074 175.800 -0.247 0.000 1.146 309 F CA -0.134 57.430 58.000 -0.726 0.000 1.464 309 F CB -0.995 37.672 39.000 -0.555 0.000 1.101 309 F HN 0.088 nan 8.300 nan 0.000 0.585 310 V N 0.716 120.626 119.914 -0.006 0.000 2.302 310 V HA -0.160 3.949 4.120 -0.018 0.000 0.243 310 V C 1.984 178.102 176.094 0.040 0.000 1.036 310 V CA 1.875 64.225 62.300 0.084 0.000 1.020 310 V CB -0.586 31.240 31.823 0.005 0.000 0.657 310 V HN 0.183 nan 8.190 nan 0.000 0.453 311 K N 0.329 120.725 120.400 -0.007 0.000 2.374 311 K HA 0.375 4.684 4.320 -0.018 0.000 0.196 311 K C 1.080 177.714 176.600 0.057 0.000 1.023 311 K CA 0.633 56.936 56.287 0.026 0.000 1.103 311 K CB 0.214 32.727 32.500 0.021 0.000 0.848 311 K HN 0.462 nan 8.250 nan 0.000 0.528 312 G N 1.856 110.693 108.800 0.061 0.000 2.350 312 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.298 312 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.298 312 G C -0.206 174.812 174.900 0.197 0.000 1.037 312 G CA 0.530 45.728 45.100 0.164 0.000 1.074 312 G HN 0.351 nan 8.290 nan 0.000 0.511 313 S N -0.956 114.859 115.700 0.191 0.000 2.599 313 S HA 0.864 5.324 4.470 -0.018 0.000 0.294 313 S C -0.937 173.894 174.600 0.385 0.000 1.094 313 S CA -1.117 57.224 58.200 0.235 0.000 0.931 313 S CB 2.892 66.183 63.200 0.152 0.000 1.093 313 S HN 1.243 nan 8.310 nan 0.000 0.488 314 F N 0.654 120.712 119.950 0.179 0.000 2.561 314 F HA 0.534 5.051 4.527 -0.016 0.000 0.313 314 F C -0.595 175.323 175.800 0.197 0.000 1.126 314 F CA -0.614 57.502 58.000 0.194 0.000 0.918 314 F CB 1.876 40.957 39.000 0.136 0.000 1.199 314 F HN 0.798 nan 8.300 nan 0.000 0.444 315 E N 5.300 125.299 120.200 -0.335 0.000 2.171 315 E HA 0.478 4.817 4.350 -0.018 0.000 0.271 315 E C -1.808 174.574 176.600 -0.365 0.000 0.916 315 E CA -1.034 55.291 56.400 -0.125 0.000 0.774 315 E CB 2.437 32.253 29.700 0.194 0.000 1.128 315 E HN 0.548 nan 8.360 nan 0.000 0.403 316 L N 5.397 126.555 121.223 -0.109 0.000 2.381 316 L HA 0.575 4.904 4.340 -0.018 0.000 0.274 316 L C -1.649 175.304 176.870 0.137 0.000 0.988 316 L CA -0.360 54.407 54.840 -0.122 0.000 0.824 316 L CB 0.658 42.717 42.059 0.001 0.000 1.263 316 L HN 0.549 nan 8.230 nan 0.000 0.410 317 W N 3.746 125.043 121.300 -0.006 0.000 2.992 317 W HA 0.986 5.635 4.660 -0.017 0.000 0.342 317 W C -0.458 176.088 176.519 0.045 0.000 1.176 317 W CA -0.634 56.721 57.345 0.017 0.000 1.118 317 W CB 1.052 30.512 29.460 -0.000 0.000 1.457 317 W HN 0.782 nan 8.180 nan 0.000 0.573 318 G N 0.212 109.173 108.800 0.267 0.000 2.766 318 G HA2 0.593 4.543 3.960 -0.018 0.000 0.288 318 G HA3 0.593 4.543 3.960 -0.018 0.000 0.288 318 G C -2.495 172.528 174.900 0.204 0.000 1.408 318 G CA -1.299 43.893 45.100 0.153 0.000 0.852 318 G HN 0.829 nan 8.290 nan 0.000 0.487 319 L N 0.879 122.192 121.223 0.150 0.000 2.265 319 L HA 0.529 4.858 4.340 -0.018 0.000 0.289 319 L C -0.299 176.671 176.870 0.167 0.000 1.033 319 L CA -0.791 54.145 54.840 0.160 0.000 0.814 319 L CB 1.109 43.251 42.059 0.138 0.000 1.203 319 L HN 0.319 nan 8.230 nan 0.000 0.423 320 E N 5.404 125.697 120.200 0.155 0.000 2.257 320 E HA 0.187 4.526 4.350 -0.018 0.000 0.278 320 E C -1.335 175.383 176.600 0.197 0.000 1.049 320 E CA 0.387 56.869 56.400 0.137 0.000 0.876 320 E CB 0.868 30.618 29.700 0.083 0.000 1.035 320 E HN 0.505 nan 8.360 nan 0.000 0.419 321 F N 1.352 121.318 119.950 0.027 0.000 2.689 321 F HA 0.524 5.040 4.527 -0.018 0.000 0.332 321 F C -0.227 175.581 175.800 0.013 0.000 1.209 321 F CA 0.002 58.014 58.000 0.020 0.000 1.028 321 F CB 1.507 40.521 39.000 0.023 0.000 1.291 321 F HN 0.500 nan 8.300 nan 0.000 0.500 322 G N 4.884 113.372 108.800 -0.520 0.000 2.328 322 G HA2 0.315 4.264 3.960 -0.018 0.000 0.299 322 G HA3 0.315 4.264 3.960 -0.018 0.000 0.299 322 G C -2.241 172.493 174.900 -0.277 0.000 1.435 322 G CA -1.128 43.794 45.100 -0.296 0.000 0.865 322 G HN 0.719 nan 8.290 nan 0.000 0.601 323 L N 0.722 121.839 121.223 -0.177 0.000 2.399 323 L HA 0.735 5.064 4.340 -0.018 0.000 0.266 323 L C 0.716 177.531 176.870 -0.092 0.000 1.114 323 L CA -0.595 54.161 54.840 -0.140 0.000 0.804 323 L CB 1.679 43.674 42.059 -0.107 0.000 1.146 323 L HN 0.841 nan 8.230 nan 0.000 0.451 324 S N -0.202 115.447 115.700 -0.086 0.000 2.614 324 S HA 0.289 4.748 4.470 -0.018 0.000 0.275 324 S C -0.636 173.925 174.600 -0.066 0.000 1.161 324 S CA -0.786 57.377 58.200 -0.061 0.000 0.969 324 S CB 1.681 64.852 63.200 -0.049 0.000 1.059 324 S HN 0.546 nan 8.310 nan 0.000 0.482 325 S N 1.998 117.665 115.700 -0.054 0.000 2.558 325 S HA 0.282 4.741 4.470 -0.018 0.000 0.288 325 S C 0.906 175.472 174.600 -0.056 0.000 1.318 325 S CA 0.349 58.510 58.200 -0.065 0.000 1.056 325 S CB 0.114 63.291 63.200 -0.039 0.000 0.853 325 S HN 0.812 nan 8.310 nan 0.000 0.505 326 T N 4.404 118.898 114.554 -0.100 0.000 3.071 326 T HA 0.331 4.671 4.350 -0.018 0.000 0.239 326 T C -0.329 174.422 174.700 0.085 0.000 0.997 326 T CA 0.456 62.529 62.100 -0.045 0.000 1.134 326 T CB -0.074 68.721 68.868 -0.122 0.000 0.928 326 T HN 0.782 nan 8.240 nan 0.000 0.453 327 F N -0.333 119.610 119.950 -0.011 0.000 2.770 327 F HA 0.741 5.258 4.527 -0.018 0.000 0.313 327 F C -1.472 174.323 175.800 -0.009 0.000 1.154 327 F CA -1.704 56.291 58.000 -0.009 0.000 0.923 327 F CB 1.310 40.305 39.000 -0.009 0.000 1.301 327 F HN -0.132 nan 8.300 nan 0.000 0.449 328 S N 1.599 117.543 115.700 0.407 0.000 2.614 328 S HA 0.884 5.343 4.470 -0.018 0.000 0.275 328 S C -1.885 172.868 174.600 0.256 0.000 1.161 328 S CA -0.268 58.089 58.200 0.261 0.000 0.969 328 S CB 1.254 64.515 63.200 0.102 0.000 1.059 328 S HN 1.001 nan 8.310 nan 0.000 0.482 329 V N 0.000 120.059 119.914 0.241 0.000 2.409 329 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 329 V CA 0.000 62.371 62.300 0.119 0.000 1.235 329 V CB 0.000 31.851 31.823 0.047 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556