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 3gd4_1_B DATA FIRST_RESID 129 DATA SEQUENCE SHVPFLLIGG GTAAFAAARS IRARDPGARV LIVSEDPELP YMRPPLSKEL DATA SEQUENCE WFSDDPNVTK TLQFRQWNGK ERSIYFQPPS FYVSAQDLPN IENGGVAVLT DATA SEQUENCE GKKVVHLDVR GNMVKLNDGS QITFEKCLIA TGGTPRSLSA IDRAGAEVKS DATA SEQUENCE RTTLFRKIGD FRALEKISRE VKSITVIGGG FLGSELACAL GRKSQASGIE DATA SEQUENCE VIQLFPEKGN MGKILPQYLS NWTMEKVKRE GVKVMPNAIV QSVGVSGGRL DATA SEQUENCE LIKLKDGRKV ETDHIVTAVG LEPNVELAKT GGLEIDSDFG GFRVNAELQA DATA SEQUENCE RSNIWVAGDA ACFYDIKLGR RRVEHHDHAV VSGRLAGENM TGAAKPYWHQ DATA SEQUENCE SMFWSDLGPD VGYEAIGLVD SSLPTVGVFA KXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXED YGKGVIFYLR DKVVVGIVLW DATA SEQUENCE NVFNRMPIAR KIIKDGEQHE DLNEVAKLFN IH 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 129 S HA 0.000 nan 4.470 nan 0.000 0.327 129 S C 0.000 174.682 174.600 0.137 0.000 1.055 129 S CA 0.000 58.251 58.200 0.084 0.000 1.107 129 S CB 0.000 63.237 63.200 0.062 0.000 0.593 130 H N 1.076 120.163 119.070 0.028 0.000 2.930 130 H HA 0.830 5.386 4.556 -0.000 0.000 0.371 130 H C -1.629 173.726 175.328 0.045 0.000 1.169 130 H CA -0.430 55.637 56.048 0.031 0.000 1.157 130 H CB 1.845 31.610 29.762 0.005 0.000 1.789 130 H HN 0.606 nan 8.280 nan 0.000 0.547 131 V N 6.206 125.778 119.914 -0.569 0.000 2.808 131 V HA 0.312 4.432 4.120 -0.000 0.000 0.308 131 V C -2.246 173.569 176.094 -0.464 0.000 1.099 131 V CA -2.130 59.985 62.300 -0.309 0.000 0.920 131 V CB 2.430 34.201 31.823 -0.087 0.000 1.014 131 V HN 0.767 nan 8.190 nan 0.000 0.425 132 P HA -0.013 nan 4.420 nan 0.000 0.213 132 P C -0.273 176.779 177.300 -0.413 0.000 1.170 132 P CA 1.429 64.356 63.100 -0.288 0.000 0.898 132 P CB 0.133 31.673 31.700 -0.267 0.000 0.787 133 F N -0.822 119.113 119.950 -0.025 0.000 2.375 133 F HA 0.375 4.902 4.527 0.000 0.000 0.361 133 F C 0.145 175.909 175.800 -0.061 0.000 1.117 133 F CA -1.011 56.962 58.000 -0.044 0.000 1.037 133 F CB 0.805 39.761 39.000 -0.073 0.000 1.192 133 F HN -0.242 nan 8.300 nan 0.000 0.452 134 L N 5.793 127.047 121.223 0.051 0.000 2.276 134 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 134 L C -1.159 175.671 176.870 -0.068 0.000 1.024 134 L CA -0.344 54.481 54.840 -0.025 0.000 0.826 134 L CB 0.578 42.590 42.059 -0.079 0.000 1.211 134 L HN 0.472 nan 8.230 nan 0.000 0.422 135 L N 6.809 128.015 121.223 -0.029 0.000 2.265 135 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 135 L C -0.285 176.555 176.870 -0.050 0.000 1.033 135 L CA -0.470 54.341 54.840 -0.048 0.000 0.814 135 L CB 1.070 43.109 42.059 -0.034 0.000 1.203 135 L HN 0.554 nan 8.230 nan 0.000 0.423 136 I N 3.656 124.178 120.570 -0.079 0.000 2.322 136 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 136 I C 0.785 176.886 176.117 -0.028 0.000 1.060 136 I CA 0.034 61.300 61.300 -0.057 0.000 1.309 136 I CB 0.779 38.727 38.000 -0.085 0.000 1.415 136 I HN 0.825 nan 8.210 nan 0.000 0.492 137 G N 3.804 112.601 108.800 -0.005 0.000 2.906 137 G HA2 0.029 3.989 3.960 -0.000 0.000 0.686 137 G HA3 0.029 3.989 3.960 -0.000 0.000 0.686 137 G C -0.086 174.819 174.900 0.009 0.000 1.170 137 G CA -0.519 44.585 45.100 0.007 0.000 0.775 137 G HN 0.947 nan 8.290 nan 0.000 0.630 138 G N 0.471 109.278 108.800 0.012 0.000 4.291 138 G HA2 0.697 4.657 3.960 -0.000 0.000 0.304 138 G HA3 0.697 4.657 3.960 -0.000 0.000 0.304 138 G C 0.759 175.673 174.900 0.023 0.000 1.264 138 G CA 0.915 46.031 45.100 0.026 0.000 1.039 138 G HN 1.325 nan 8.290 nan 0.000 0.578 139 G N -0.364 108.451 108.800 0.025 0.000 2.890 139 G HA2 0.394 4.354 3.960 -0.000 0.000 0.189 139 G HA3 0.394 4.354 3.960 -0.000 0.000 0.189 139 G C 1.030 176.004 174.900 0.124 0.000 1.342 139 G CA 0.334 45.447 45.100 0.021 0.000 1.026 139 G HN 0.053 nan 8.290 nan 0.000 0.579 140 T N 0.894 115.530 114.554 0.137 0.000 2.737 140 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 140 T C 2.748 177.408 174.700 -0.066 0.000 1.038 140 T CA 1.896 64.053 62.100 0.095 0.000 1.144 140 T CB -0.474 68.476 68.868 0.136 0.000 0.866 140 T HN 0.545 nan 8.240 nan 0.000 0.434 141 A N 1.475 124.269 122.820 -0.043 0.000 1.902 141 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 141 A C 2.630 180.165 177.584 -0.083 0.000 1.181 141 A CA 1.885 53.876 52.037 -0.077 0.000 0.623 141 A CB -1.128 17.844 19.000 -0.047 0.000 0.818 141 A HN 0.500 nan 8.150 nan 0.000 0.443 142 A N -1.259 121.539 122.820 -0.038 0.000 1.877 142 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 142 A C 2.086 179.636 177.584 -0.057 0.000 1.186 142 A CA 1.632 53.645 52.037 -0.039 0.000 0.620 142 A CB -0.733 18.270 19.000 0.006 0.000 0.822 142 A HN 0.664 nan 8.150 nan 0.000 0.443 143 F N 0.845 120.695 119.950 -0.167 0.000 2.146 143 F HA -0.033 4.494 4.527 0.000 0.000 0.298 143 F C 2.536 178.147 175.800 -0.316 0.000 1.096 143 F CA 1.256 59.112 58.000 -0.240 0.000 1.275 143 F CB -0.334 38.398 39.000 -0.446 0.000 1.008 143 F HN 0.246 nan 8.300 nan 0.000 0.480 144 A N 0.300 122.976 122.820 -0.240 0.000 1.933 144 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 144 A C 2.372 179.775 177.584 -0.301 0.000 1.175 144 A CA 1.809 53.688 52.037 -0.265 0.000 0.628 144 A CB -1.513 17.366 19.000 -0.202 0.000 0.814 144 A HN 0.503 nan 8.150 nan 0.000 0.444 145 A N -0.148 122.511 122.820 -0.268 0.000 1.873 145 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 145 A C 2.537 179.912 177.584 -0.348 0.000 1.186 145 A CA 1.994 53.865 52.037 -0.275 0.000 0.616 145 A CB -1.137 17.734 19.000 -0.215 0.000 0.823 145 A HN 1.089 nan 8.150 nan 0.000 0.442 146 A N -0.112 122.489 122.820 -0.364 0.000 1.908 146 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 146 A C 2.231 179.522 177.584 -0.489 0.000 1.181 146 A CA 2.131 53.924 52.037 -0.408 0.000 0.627 146 A CB -0.486 18.298 19.000 -0.360 0.000 0.818 146 A HN 0.589 nan 8.150 nan 0.000 0.445 147 R N 0.208 120.344 120.500 -0.608 0.000 2.066 147 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 147 R C 2.499 178.597 176.300 -0.337 0.000 1.131 147 R CA 2.151 57.945 56.100 -0.510 0.000 0.955 147 R CB -0.393 29.590 30.300 -0.528 0.000 0.851 147 R HN 0.601 nan 8.270 nan 0.000 0.432 148 S N -0.060 115.454 115.700 -0.310 0.000 2.406 148 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 148 S C 2.053 176.479 174.600 -0.290 0.000 1.020 148 S CA 0.995 59.044 58.200 -0.251 0.000 0.965 148 S CB -0.404 62.666 63.200 -0.218 0.000 0.798 148 S HN 0.384 nan 8.310 nan 0.000 0.488 149 I N 1.755 122.094 120.570 -0.384 0.000 2.127 149 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 149 I C 3.082 178.954 176.117 -0.409 0.000 1.075 149 I CA 1.481 62.472 61.300 -0.516 0.000 1.334 149 I CB -0.302 37.210 38.000 -0.814 0.000 1.040 149 I HN 0.270 nan 8.210 nan 0.000 0.405 150 R N 0.575 120.867 120.500 -0.347 0.000 2.148 150 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 150 R C 2.328 178.517 176.300 -0.186 0.000 1.103 150 R CA 1.274 57.226 56.100 -0.247 0.000 0.983 150 R CB -0.389 29.773 30.300 -0.230 0.000 0.874 150 R HN 0.383 nan 8.270 nan 0.000 0.451 151 A N 1.223 123.931 122.820 -0.187 0.000 1.897 151 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 151 A C 2.087 179.597 177.584 -0.123 0.000 1.181 151 A CA 0.946 52.901 52.037 -0.136 0.000 0.620 151 A CB -0.204 18.719 19.000 -0.128 0.000 0.821 151 A HN 0.173 nan 8.150 nan 0.000 0.443 152 R N -1.256 119.155 120.500 -0.148 0.000 2.200 152 R HA 0.005 4.345 4.340 -0.000 0.000 0.208 152 R C -0.230 176.008 176.300 -0.104 0.000 1.033 152 R CA 1.000 57.028 56.100 -0.121 0.000 1.000 152 R CB 0.222 30.440 30.300 -0.136 0.000 0.906 152 R HN 0.363 nan 8.270 nan 0.000 0.462 153 D N -0.390 119.931 120.400 -0.132 0.000 2.552 153 D HA 0.163 4.803 4.640 -0.000 0.000 0.285 153 D C -2.233 174.013 176.300 -0.090 0.000 1.206 153 D CA -2.123 51.824 54.000 -0.088 0.000 0.826 153 D CB 1.282 42.025 40.800 -0.096 0.000 1.179 153 D HN -0.168 nan 8.370 nan 0.000 0.508 154 P HA 0.029 nan 4.420 nan 0.000 0.226 154 P C 1.162 178.430 177.300 -0.052 0.000 1.146 154 P CA 0.707 63.765 63.100 -0.071 0.000 0.773 154 P CB 0.361 32.027 31.700 -0.057 0.000 0.772 155 G N -1.057 107.729 108.800 -0.024 0.000 3.088 155 G HA2 0.277 4.237 3.960 -0.000 0.000 0.217 155 G HA3 0.277 4.237 3.960 -0.000 0.000 0.217 155 G C 0.494 175.410 174.900 0.026 0.000 1.159 155 G CA 0.161 45.261 45.100 0.000 0.000 0.760 155 G HN 0.366 nan 8.290 nan 0.000 0.550 156 A N 0.706 123.533 122.820 0.013 0.000 2.587 156 A HA 0.382 4.702 4.320 -0.000 0.000 0.235 156 A C 0.406 178.043 177.584 0.087 0.000 1.044 156 A CA 0.228 52.311 52.037 0.077 0.000 0.754 156 A CB 0.094 18.986 19.000 -0.180 0.000 0.968 156 A HN 0.401 nan 8.150 nan 0.000 0.509 157 R N 1.624 122.249 120.500 0.209 0.000 2.246 157 R HA 0.466 4.806 4.340 -0.000 0.000 0.332 157 R C -1.392 175.043 176.300 0.226 0.000 0.974 157 R CA -0.398 55.797 56.100 0.158 0.000 0.837 157 R CB 1.519 31.893 30.300 0.125 0.000 1.145 157 R HN 0.440 nan 8.270 nan 0.000 0.467 158 V N 5.133 125.122 119.914 0.126 0.000 2.378 158 V HA 0.269 4.389 4.120 -0.000 0.000 0.288 158 V C -0.690 175.455 176.094 0.085 0.000 1.016 158 V CA -0.873 61.492 62.300 0.107 0.000 0.840 158 V CB 1.617 33.426 31.823 -0.024 0.000 0.994 158 V HN 0.490 nan 8.190 nan 0.000 0.431 159 L N 6.997 128.268 121.223 0.079 0.000 2.262 159 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 159 L C -0.282 176.610 176.870 0.037 0.000 1.035 159 L CA 0.176 55.048 54.840 0.053 0.000 0.820 159 L CB 0.866 42.948 42.059 0.038 0.000 1.204 159 L HN 0.530 nan 8.230 nan 0.000 0.424 160 I N 5.949 126.540 120.570 0.035 0.000 2.337 160 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 160 I C -0.368 175.756 176.117 0.011 0.000 1.046 160 I CA -0.440 60.872 61.300 0.021 0.000 1.324 160 I CB 1.121 39.142 38.000 0.034 0.000 1.409 160 I HN 0.262 nan 8.210 nan 0.000 0.494 161 V N 5.989 125.907 119.914 0.008 0.000 2.348 161 V HA 0.185 4.305 4.120 -0.000 0.000 0.270 161 V C 0.297 176.398 176.094 0.011 0.000 1.037 161 V CA -0.139 62.169 62.300 0.012 0.000 0.872 161 V CB 1.164 32.997 31.823 0.017 0.000 1.002 161 V HN 0.770 nan 8.190 nan 0.000 0.464 162 S N 3.416 119.123 115.700 0.012 0.000 2.566 162 S HA 0.286 4.756 4.470 -0.000 0.000 0.324 162 S C 1.070 175.684 174.600 0.023 0.000 1.081 162 S CA -0.569 57.640 58.200 0.016 0.000 1.105 162 S CB 1.180 64.386 63.200 0.010 0.000 0.981 162 S HN 0.921 nan 8.310 nan 0.000 0.464 163 E N 2.660 122.878 120.200 0.029 0.000 2.204 163 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 163 E C 0.192 176.814 176.600 0.037 0.000 0.990 163 E CA 0.465 56.885 56.400 0.033 0.000 0.821 163 E CB -0.108 29.614 29.700 0.036 0.000 0.750 163 E HN 0.611 nan 8.360 nan 0.000 0.477 164 D N 2.138 122.564 120.400 0.043 0.000 2.425 164 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 164 D C -1.368 174.969 176.300 0.061 0.000 1.147 164 D CA -1.924 52.112 54.000 0.061 0.000 0.879 164 D CB 1.453 42.302 40.800 0.081 0.000 1.179 164 D HN -0.018 nan 8.370 nan 0.000 0.456 165 P HA -0.032 nan 4.420 nan 0.000 0.233 165 P C 0.023 177.367 177.300 0.074 0.000 1.167 165 P CA 0.537 63.668 63.100 0.052 0.000 0.770 165 P CB 0.505 32.231 31.700 0.043 0.000 0.837 166 E N 0.364 120.645 120.200 0.135 0.000 2.301 166 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 166 E C 0.480 177.214 176.600 0.223 0.000 1.030 166 E CA -0.786 55.752 56.400 0.230 0.000 0.852 166 E CB 1.165 31.090 29.700 0.376 0.000 1.060 166 E HN 0.182 nan 8.360 nan 0.000 0.401 167 L N 3.419 124.769 121.223 0.212 0.000 2.467 167 L HA 0.126 4.466 4.340 -0.000 0.000 0.270 167 L C -1.982 175.106 176.870 0.363 0.000 1.205 167 L CA -1.687 53.218 54.840 0.108 0.000 0.828 167 L CB -0.198 41.828 42.059 -0.055 0.000 1.101 167 L HN 0.155 nan 8.230 nan 0.000 0.479 168 P HA -0.017 nan 4.420 nan 0.000 0.264 168 P C -1.523 175.961 177.300 0.306 0.000 1.183 168 P CA 0.565 63.831 63.100 0.277 0.000 0.763 168 P CB 0.207 32.194 31.700 0.479 0.000 0.807 169 Y N 0.103 120.405 120.300 0.004 0.000 2.597 169 Y HA 0.585 5.135 4.550 0.000 0.000 0.340 169 Y C -0.372 175.085 175.900 -0.738 0.000 1.097 169 Y CA -1.845 55.915 58.100 -0.566 0.000 1.037 169 Y CB 0.795 38.921 38.460 -0.556 0.000 1.305 169 Y HN 0.242 nan 8.280 nan 0.000 0.463 170 M N 1.793 120.822 119.600 -0.951 0.000 2.211 170 M HA 0.548 5.028 4.480 -0.000 0.000 0.356 170 M C -0.084 176.181 176.300 -0.060 0.000 1.216 170 M CA -0.263 54.803 55.300 -0.390 0.000 1.134 170 M CB 1.759 34.179 32.600 -0.300 0.000 1.564 170 M HN 0.902 nan 8.290 nan 0.000 0.463 171 R N 1.515 122.053 120.500 0.064 0.000 2.127 171 R HA 0.089 4.429 4.340 -0.000 0.000 0.217 171 R C -0.864 175.430 176.300 -0.009 0.000 1.074 171 R CA 0.668 56.825 56.100 0.095 0.000 0.991 171 R CB -1.456 28.919 30.300 0.124 0.000 0.895 171 R HN 0.598 nan 8.270 nan 0.000 0.450 172 P HA -0.122 nan 4.420 nan 0.000 0.216 172 P C -1.607 175.555 177.300 -0.230 0.000 1.154 172 P CA 1.660 64.668 63.100 -0.153 0.000 0.865 172 P CB -0.835 30.767 31.700 -0.163 0.000 0.789 173 P HA -0.038 nan 4.420 nan 0.000 0.226 173 P C 1.257 178.283 177.300 -0.457 0.000 1.153 173 P CA 0.916 63.635 63.100 -0.636 0.000 0.777 173 P CB -0.508 30.530 31.700 -1.103 0.000 0.794 174 L N -0.672 120.384 121.223 -0.278 0.000 2.275 174 L HA -0.094 4.245 4.340 -0.000 0.000 0.215 174 L C 1.833 178.984 176.870 0.469 0.000 1.119 174 L CA 1.769 56.553 54.840 -0.093 0.000 0.790 174 L CB -0.722 41.430 42.059 0.155 0.000 0.919 174 L HN 0.135 nan 8.230 nan 0.000 0.443 175 S N -2.691 113.148 115.700 0.231 0.000 2.650 175 S HA 0.191 4.661 4.470 -0.000 0.000 0.240 175 S C 0.697 175.234 174.600 -0.105 0.000 1.007 175 S CA -0.425 57.829 58.200 0.089 0.000 0.984 175 S CB 0.701 63.859 63.200 -0.071 0.000 0.910 175 S HN 0.281 nan 8.310 nan 0.000 0.509 176 K N 1.811 122.122 120.400 -0.149 0.000 2.904 176 K HA 0.264 4.583 4.320 -0.000 0.000 0.257 176 K C 1.178 177.135 176.600 -1.070 0.000 1.834 176 K CA 0.452 56.384 56.287 -0.591 0.000 1.045 176 K CB -0.162 32.156 32.500 -0.303 0.000 2.283 176 K HN 0.028 nan 8.250 nan 0.000 0.397 177 E N 1.585 121.352 120.200 -0.722 0.000 2.427 177 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 177 E C 1.645 178.091 176.600 -0.256 0.000 1.028 177 E CA 0.543 56.658 56.400 -0.474 0.000 0.864 177 E CB 0.063 29.685 29.700 -0.130 0.000 0.813 177 E HN 0.253 nan 8.360 nan 0.000 0.514 178 L N -0.237 120.738 121.223 -0.414 0.000 2.201 178 L HA -0.013 4.327 4.340 -0.000 0.000 0.212 178 L C 1.666 178.416 176.870 -0.200 0.000 1.105 178 L CA 1.318 55.907 54.840 -0.417 0.000 0.775 178 L CB -0.693 40.739 42.059 -1.046 0.000 0.913 178 L HN 0.129 nan 8.230 nan 0.000 0.440 179 W N -2.074 119.166 121.300 -0.100 0.000 2.576 179 W HA -0.015 4.645 4.660 -0.000 0.000 0.270 179 W C 2.260 178.929 176.519 0.250 0.000 1.255 179 W CA 0.428 57.835 57.345 0.103 0.000 1.314 179 W CB -0.439 29.030 29.460 0.015 0.000 1.101 179 W HN -0.006 nan 8.180 nan 0.000 0.595 180 F N -0.516 119.598 119.950 0.273 0.000 2.416 180 F HA 0.021 4.548 4.527 0.000 0.000 0.296 180 F C 1.871 177.755 175.800 0.140 0.000 1.099 180 F CA 0.020 58.130 58.000 0.184 0.000 1.427 180 F CB -0.582 38.506 39.000 0.148 0.000 1.079 180 F HN -0.387 nan 8.300 nan 0.000 0.536 181 S N 0.974 116.852 115.700 0.297 0.000 2.563 181 S HA -0.031 4.439 4.470 -0.000 0.000 0.284 181 S C 0.005 174.698 174.600 0.154 0.000 1.331 181 S CA -0.705 57.611 58.200 0.193 0.000 1.047 181 S CB 0.336 63.621 63.200 0.141 0.000 0.859 181 S HN 0.102 nan 8.310 nan 0.000 0.514 182 D N 1.433 121.901 120.400 0.113 0.000 2.228 182 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 182 D C -0.180 176.160 176.300 0.067 0.000 1.249 182 D CA 0.554 54.604 54.000 0.082 0.000 0.997 182 D CB 0.025 40.861 40.800 0.060 0.000 1.151 182 D HN 0.765 nan 8.370 nan 0.000 0.536 183 D N -1.576 118.853 120.400 0.048 0.000 5.167 183 D HA -0.106 4.534 4.640 -0.000 0.000 0.237 183 D C -2.075 174.244 176.300 0.031 0.000 1.278 183 D CA -0.292 53.728 54.000 0.034 0.000 1.266 183 D CB 0.061 40.879 40.800 0.030 0.000 0.704 183 D HN 0.057 nan 8.370 nan 0.000 0.350 184 P HA -0.149 nan 4.420 nan 0.000 0.217 184 P C 1.154 178.457 177.300 0.004 0.000 1.148 184 P CA 0.831 63.936 63.100 0.009 0.000 0.828 184 P CB 0.099 31.802 31.700 0.004 0.000 0.783 185 N N -0.594 118.111 118.700 0.008 0.000 2.573 185 N HA -0.086 4.654 4.740 -0.000 0.000 0.187 185 N C 1.621 177.139 175.510 0.013 0.000 1.107 185 N CA 0.271 53.325 53.050 0.007 0.000 0.918 185 N CB -0.303 38.188 38.487 0.006 0.000 0.966 185 N HN 0.006 nan 8.380 nan 0.000 0.448 186 V N 0.702 120.629 119.914 0.023 0.000 2.380 186 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 186 V C 2.349 178.473 176.094 0.049 0.000 1.063 186 V CA 2.012 64.331 62.300 0.032 0.000 1.055 186 V CB -0.636 31.216 31.823 0.048 0.000 0.657 186 V HN 0.278 nan 8.190 nan 0.000 0.455 187 T N -1.279 113.307 114.554 0.053 0.000 2.833 187 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 187 T C 1.798 176.522 174.700 0.041 0.000 1.054 187 T CA 2.004 64.147 62.100 0.072 0.000 1.135 187 T CB -0.082 68.748 68.868 -0.063 0.000 0.869 187 T HN 0.615 nan 8.240 nan 0.000 0.466 188 K N 0.135 120.545 120.400 0.017 0.000 2.168 188 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 188 K C 2.576 179.191 176.600 0.026 0.000 1.049 188 K CA 1.379 57.675 56.287 0.015 0.000 0.974 188 K CB -0.096 32.407 32.500 0.006 0.000 0.792 188 K HN 0.382 nan 8.250 nan 0.000 0.463 189 T N -0.612 113.954 114.554 0.020 0.000 2.942 189 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 189 T C 0.705 175.417 174.700 0.021 0.000 1.062 189 T CA 0.173 62.286 62.100 0.021 0.000 1.139 189 T CB -0.096 68.775 68.868 0.006 0.000 0.883 189 T HN 0.017 nan 8.240 nan 0.000 0.468 190 L N 0.980 122.194 121.223 -0.015 0.000 3.717 190 L HA -0.140 4.200 4.340 -0.000 0.000 0.414 190 L C -0.007 176.827 176.870 -0.060 0.000 1.228 190 L CA 0.683 55.461 54.840 -0.103 0.000 0.918 190 L CB -2.547 39.400 42.059 -0.187 0.000 1.865 190 L HN 0.619 nan 8.230 nan 0.000 0.922 191 Q N -0.205 119.585 119.800 -0.017 0.000 2.257 191 Q HA 0.812 5.152 4.340 -0.000 0.000 0.262 191 Q C -0.326 175.714 176.000 0.067 0.000 0.997 191 Q CA -0.561 55.228 55.803 -0.024 0.000 0.873 191 Q CB 2.396 31.099 28.738 -0.059 0.000 1.312 191 Q HN 0.266 nan 8.270 nan 0.000 0.450 192 F N -1.964 117.939 119.950 -0.080 0.000 2.641 192 F HA 0.537 5.064 4.527 -0.000 0.000 0.308 192 F C -0.850 174.945 175.800 -0.008 0.000 1.105 192 F CA -1.369 56.599 58.000 -0.053 0.000 0.964 192 F CB 1.031 39.974 39.000 -0.095 0.000 1.294 192 F HN 0.204 nan 8.300 nan 0.000 0.442 193 R N 3.236 123.846 120.500 0.184 0.000 2.442 193 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 193 R C -0.226 176.244 176.300 0.283 0.000 1.069 193 R CA -0.208 55.971 56.100 0.130 0.000 1.022 193 R CB 0.987 31.373 30.300 0.144 0.000 0.976 193 R HN 0.875 nan 8.270 nan 0.000 0.443 194 Q N 1.579 121.482 119.800 0.172 0.000 2.177 194 Q HA 0.080 4.420 4.340 -0.000 0.000 0.183 194 Q C 1.482 177.682 176.000 0.334 0.000 1.040 194 Q CA -0.629 55.366 55.803 0.321 0.000 1.089 194 Q CB 0.279 29.183 28.738 0.276 0.000 1.130 194 Q HN 0.680 nan 8.270 nan 0.000 0.575 195 W N 0.790 122.122 121.300 0.054 0.000 2.335 195 W HA -0.174 4.486 4.660 0.000 0.000 0.311 195 W C 0.274 176.789 176.519 -0.006 0.000 1.213 195 W CA 0.778 58.129 57.345 0.011 0.000 1.274 195 W CB -1.488 27.950 29.460 -0.038 0.000 1.148 195 W HN 0.543 nan 8.180 nan 0.000 0.498 196 N N 0.175 118.654 118.700 -0.368 0.000 2.530 196 N HA 0.394 5.134 4.740 -0.000 0.000 0.277 196 N C 1.164 176.610 175.510 -0.107 0.000 1.168 196 N CA 0.144 52.996 53.050 -0.330 0.000 0.979 196 N CB 0.694 38.894 38.487 -0.479 0.000 1.141 196 N HN 0.077 nan 8.380 nan 0.000 0.459 197 G N 0.200 108.948 108.800 -0.086 0.000 2.687 197 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.209 197 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.209 197 G C 0.175 175.054 174.900 -0.036 0.000 1.146 197 G CA 0.167 45.246 45.100 -0.035 0.000 0.787 197 G HN 0.505 nan 8.290 nan 0.000 0.532 198 K N 1.321 121.690 120.400 -0.051 0.000 2.339 198 K HA 0.169 4.489 4.320 -0.000 0.000 0.286 198 K C 0.150 176.695 176.600 -0.092 0.000 1.050 198 K CA -0.000 56.249 56.287 -0.062 0.000 0.956 198 K CB 1.175 33.639 32.500 -0.060 0.000 0.990 198 K HN 0.333 nan 8.250 nan 0.000 0.475 199 E N 2.482 122.614 120.200 -0.115 0.000 2.349 199 E HA 0.191 4.541 4.350 -0.000 0.000 0.265 199 E C -0.145 176.287 176.600 -0.280 0.000 1.064 199 E CA -0.328 55.956 56.400 -0.192 0.000 0.886 199 E CB 1.050 30.673 29.700 -0.127 0.000 1.036 199 E HN 0.501 nan 8.360 nan 0.000 0.413 200 R N -0.450 119.756 120.500 -0.490 0.000 2.716 200 R HA 0.409 4.749 4.340 -0.000 0.000 0.271 200 R C -1.095 174.888 176.300 -0.527 0.000 1.028 200 R CA -0.856 54.956 56.100 -0.481 0.000 0.883 200 R CB 1.152 31.160 30.300 -0.487 0.000 1.250 200 R HN 0.353 nan 8.270 nan 0.000 0.465 201 S N 0.345 115.885 115.700 -0.266 0.000 2.601 201 S HA 0.224 4.694 4.470 -0.000 0.000 0.271 201 S C 1.004 175.579 174.600 -0.042 0.000 1.305 201 S CA -0.918 57.215 58.200 -0.112 0.000 1.022 201 S CB 0.639 63.844 63.200 0.007 0.000 0.940 201 S HN 0.656 nan 8.310 nan 0.000 0.525 202 I N 3.089 123.640 120.570 -0.032 0.000 2.361 202 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 202 I C -0.219 175.700 176.117 -0.329 0.000 1.133 202 I CA 0.747 61.953 61.300 -0.156 0.000 1.413 202 I CB 0.004 37.754 38.000 -0.417 0.000 1.073 202 I HN 0.644 nan 8.210 nan 0.000 0.424 203 Y N -0.030 120.186 120.300 -0.140 0.000 2.511 203 Y HA -0.037 4.513 4.550 -0.000 0.000 0.332 203 Y C 0.975 176.736 175.900 -0.231 0.000 1.177 203 Y CA 0.009 58.031 58.100 -0.131 0.000 1.422 203 Y CB 0.058 38.504 38.460 -0.023 0.000 1.271 203 Y HN -0.020 nan 8.280 nan 0.000 0.550 204 F N 0.296 120.188 119.950 -0.097 0.000 2.161 204 F HA -0.170 4.357 4.527 0.000 0.000 0.300 204 F C 0.969 176.592 175.800 -0.296 0.000 1.089 204 F CA 1.245 58.961 58.000 -0.473 0.000 1.282 204 F CB -0.133 37.894 39.000 -1.622 0.000 1.010 204 F HN 0.511 nan 8.300 nan 0.000 0.485 205 Q N -1.515 118.293 119.800 0.014 0.000 2.462 205 Q HA 0.447 4.787 4.340 -0.000 0.000 0.285 205 Q C -3.057 172.846 176.000 -0.162 0.000 1.035 205 Q CA -2.473 53.240 55.803 -0.149 0.000 0.799 205 Q CB 1.632 30.321 28.738 -0.082 0.000 1.452 205 Q HN -0.261 nan 8.270 nan 0.000 0.404 206 P HA 0.032 nan 4.420 nan 0.000 0.266 206 P C -2.058 175.243 177.300 0.003 0.000 1.193 206 P CA -0.754 62.200 63.100 -0.244 0.000 0.770 206 P CB 0.053 31.537 31.700 -0.360 0.000 0.836 207 P HA -0.188 nan 4.420 nan 0.000 0.218 207 P C 1.291 178.748 177.300 0.262 0.000 1.148 207 P CA 1.628 64.841 63.100 0.188 0.000 0.822 207 P CB -0.337 31.373 31.700 0.017 0.000 0.784 208 S N -2.215 113.605 115.700 0.200 0.000 2.555 208 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 208 S C 1.664 176.446 174.600 0.304 0.000 0.978 208 S CA 0.438 58.772 58.200 0.222 0.000 0.934 208 S CB -1.660 61.655 63.200 0.192 0.000 0.766 208 S HN 0.118 nan 8.310 nan 0.000 0.533 209 F N 0.358 120.287 119.950 -0.035 0.000 2.710 209 F HA 0.271 4.798 4.527 -0.000 0.000 0.298 209 F C 0.345 176.014 175.800 -0.218 0.000 1.137 209 F CA -0.424 57.489 58.000 -0.145 0.000 1.444 209 F CB 0.151 39.027 39.000 -0.206 0.000 1.111 209 F HN 0.186 nan 8.300 nan 0.000 0.580 210 Y N -0.127 120.306 120.300 0.223 0.000 2.352 210 Y HA 0.402 4.952 4.550 -0.000 0.000 0.326 210 Y C 0.337 176.288 175.900 0.084 0.000 1.166 210 Y CA -1.821 56.363 58.100 0.140 0.000 1.182 210 Y CB 0.904 39.443 38.460 0.133 0.000 1.216 210 Y HN -0.302 nan 8.280 nan 0.000 0.474 211 V N -0.035 120.019 119.914 0.233 0.000 2.863 211 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 211 V C 0.172 176.345 176.094 0.131 0.000 1.061 211 V CA -1.022 61.360 62.300 0.137 0.000 1.024 211 V CB 1.205 33.080 31.823 0.087 0.000 1.049 211 V HN 0.841 nan 8.190 nan 0.000 0.471 212 S N 2.739 118.492 115.700 0.088 0.000 2.593 212 S HA 0.527 4.997 4.470 -0.000 0.000 0.269 212 S C 1.353 175.988 174.600 0.058 0.000 1.334 212 S CA -0.018 58.221 58.200 0.066 0.000 1.015 212 S CB 1.136 64.366 63.200 0.049 0.000 0.912 212 S HN 1.835 nan 8.310 nan 0.000 0.541 213 A N 1.397 124.244 122.820 0.045 0.000 1.940 213 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 213 A C 2.377 179.985 177.584 0.041 0.000 1.176 213 A CA 1.737 53.799 52.037 0.041 0.000 0.631 213 A CB -1.100 17.919 19.000 0.032 0.000 0.814 213 A HN 1.006 nan 8.150 nan 0.000 0.446 214 Q N -1.027 118.795 119.800 0.037 0.000 2.172 214 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 214 Q C 0.636 176.657 176.000 0.036 0.000 0.964 214 Q CA 1.638 57.462 55.803 0.034 0.000 0.855 214 Q CB -0.296 28.460 28.738 0.029 0.000 0.918 214 Q HN 0.536 nan 8.270 nan 0.000 0.444 215 D N 0.772 121.195 120.400 0.039 0.000 2.305 215 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 215 D C 1.970 178.295 176.300 0.042 0.000 0.974 215 D CA 0.183 54.206 54.000 0.038 0.000 0.871 215 D CB 0.094 40.917 40.800 0.038 0.000 0.947 215 D HN 0.205 nan 8.370 nan 0.000 0.516 216 L N 1.780 123.033 121.223 0.050 0.000 2.021 216 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 216 L C -1.035 175.867 176.870 0.053 0.000 1.074 216 L CA 2.130 57.003 54.840 0.056 0.000 0.760 216 L CB -1.365 40.732 42.059 0.062 0.000 0.889 216 L HN -0.023 nan 8.230 nan 0.000 0.433 217 P HA -0.027 nan 4.420 nan 0.000 0.226 217 P C 0.547 177.873 177.300 0.044 0.000 1.153 217 P CA 1.177 64.310 63.100 0.055 0.000 0.777 217 P CB -0.036 31.698 31.700 0.057 0.000 0.794 218 N N -1.033 117.689 118.700 0.037 0.000 2.460 218 N HA 0.072 4.812 4.740 -0.000 0.000 0.193 218 N C 0.777 176.301 175.510 0.024 0.000 1.080 218 N CA -0.245 52.822 53.050 0.028 0.000 0.869 218 N CB 0.097 38.599 38.487 0.025 0.000 1.201 218 N HN 0.161 nan 8.380 nan 0.000 0.457 219 I N 2.544 123.130 120.570 0.025 0.000 2.775 219 I HA -0.124 4.046 4.170 -0.000 0.000 0.290 219 I C 0.936 177.061 176.117 0.013 0.000 1.203 219 I CA 0.164 61.475 61.300 0.018 0.000 1.433 219 I CB 0.734 38.747 38.000 0.022 0.000 1.354 219 I HN 0.087 nan 8.210 nan 0.000 0.579 220 E N 7.060 127.263 120.200 0.004 0.000 2.360 220 E HA -0.026 4.324 4.350 -0.000 0.000 0.269 220 E C 0.118 176.713 176.600 -0.008 0.000 1.022 220 E CA -0.122 56.277 56.400 -0.001 0.000 0.887 220 E CB 0.393 30.090 29.700 -0.006 0.000 0.990 220 E HN 0.773 nan 8.360 nan 0.000 0.426 221 N N 1.925 120.621 118.700 -0.007 0.000 2.948 221 N HA -0.200 4.540 4.740 -0.000 0.000 0.239 221 N C 0.490 175.994 175.510 -0.010 0.000 0.954 221 N CA 0.974 54.015 53.050 -0.015 0.000 0.941 221 N CB -1.920 36.547 38.487 -0.033 0.000 1.101 221 N HN 0.905 nan 8.380 nan 0.000 0.579 222 G N -0.645 108.158 108.800 0.006 0.000 2.578 222 G HA2 0.240 4.200 3.960 -0.000 0.000 0.275 222 G HA3 0.240 4.200 3.960 -0.000 0.000 0.275 222 G C 0.419 175.323 174.900 0.007 0.000 1.271 222 G CA 0.992 46.104 45.100 0.020 0.000 0.941 222 G HN 1.501 nan 8.290 nan 0.000 0.564 223 G N -3.946 104.861 108.800 0.012 0.000 2.351 223 G HA2 0.548 4.508 3.960 -0.000 0.000 0.279 223 G HA3 0.548 4.508 3.960 -0.000 0.000 0.279 223 G C -1.401 173.520 174.900 0.035 0.000 1.297 223 G CA 0.487 45.590 45.100 0.004 0.000 0.886 223 G HN 1.858 nan 8.290 nan 0.000 0.493 224 V N 0.822 120.785 119.914 0.081 0.000 2.409 224 V HA 0.764 4.884 4.120 -0.000 0.000 0.291 224 V C 0.582 176.846 176.094 0.284 0.000 1.020 224 V CA 0.004 62.401 62.300 0.161 0.000 0.848 224 V CB 0.805 32.737 31.823 0.181 0.000 0.990 224 V HN 1.667 nan 8.190 nan 0.000 0.430 225 A N 4.507 127.434 122.820 0.179 0.000 2.325 225 A HA 0.912 5.232 4.320 -0.000 0.000 0.333 225 A C -0.710 176.909 177.584 0.058 0.000 1.155 225 A CA -0.613 51.504 52.037 0.134 0.000 0.814 225 A CB 1.696 20.747 19.000 0.086 0.000 1.206 225 A HN 0.716 nan 8.150 nan 0.000 0.482 226 V N 2.792 122.682 119.914 -0.042 0.000 2.378 226 V HA 0.263 4.383 4.120 -0.000 0.000 0.288 226 V C -0.094 175.975 176.094 -0.042 0.000 1.016 226 V CA -0.314 61.934 62.300 -0.087 0.000 0.840 226 V CB 1.302 32.980 31.823 -0.242 0.000 0.994 226 V HN 0.782 nan 8.190 nan 0.000 0.431 227 L N 5.971 127.188 121.223 -0.010 0.000 2.401 227 L HA 0.252 4.592 4.340 -0.000 0.000 0.283 227 L C 0.913 177.783 176.870 -0.001 0.000 1.151 227 L CA 0.030 54.871 54.840 0.002 0.000 0.942 227 L CB 0.762 42.830 42.059 0.016 0.000 1.283 227 L HN 0.888 nan 8.230 nan 0.000 0.442 228 T N -0.871 113.679 114.554 -0.007 0.000 2.904 228 T HA 0.405 4.755 4.350 -0.000 0.000 0.290 228 T C 1.193 175.902 174.700 0.015 0.000 1.018 228 T CA 0.091 62.193 62.100 0.003 0.000 1.075 228 T CB 1.645 70.512 68.868 -0.002 0.000 0.986 228 T HN 0.783 nan 8.240 nan 0.000 0.523 229 G N 1.160 109.974 108.800 0.023 0.000 2.168 229 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 229 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 229 G C -0.052 174.864 174.900 0.026 0.000 0.997 229 G CA 0.054 45.170 45.100 0.026 0.000 0.708 229 G HN 0.796 nan 8.290 nan 0.000 0.520 230 K N -0.051 120.364 120.400 0.026 0.000 2.324 230 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 230 K C -0.372 176.248 176.600 0.033 0.000 0.932 230 K CA -0.797 55.508 56.287 0.029 0.000 0.799 230 K CB 2.304 34.821 32.500 0.029 0.000 1.154 230 K HN 0.240 nan 8.250 nan 0.000 0.425 231 K N 2.260 122.683 120.400 0.038 0.000 2.323 231 K HA 0.284 4.604 4.320 -0.000 0.000 0.259 231 K C -0.691 175.940 176.600 0.052 0.000 0.947 231 K CA -0.675 55.637 56.287 0.043 0.000 0.819 231 K CB 1.586 34.112 32.500 0.044 0.000 1.109 231 K HN 0.263 nan 8.250 nan 0.000 0.429 232 V N 5.463 125.409 119.914 0.054 0.000 2.446 232 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 232 V C 1.185 177.328 176.094 0.083 0.000 1.030 232 V CA 0.019 62.361 62.300 0.070 0.000 1.033 232 V CB 0.839 32.698 31.823 0.059 0.000 0.993 232 V HN 0.733 nan 8.190 nan 0.000 0.477 233 V N 1.724 121.700 119.914 0.105 0.000 3.661 233 V HA 0.380 4.500 4.120 -0.000 0.000 0.271 233 V C 0.466 176.657 176.094 0.162 0.000 1.315 233 V CA 0.417 62.785 62.300 0.112 0.000 1.072 233 V CB -0.555 31.327 31.823 0.099 0.000 0.830 233 V HN 0.896 nan 8.190 nan 0.000 0.443 234 H N -0.063 119.047 119.070 0.067 0.000 2.947 234 H HA 0.676 5.232 4.556 -0.000 0.000 0.354 234 H C -1.585 173.799 175.328 0.093 0.000 1.085 234 H CA -0.719 55.373 56.048 0.073 0.000 1.253 234 H CB 2.018 31.817 29.762 0.061 0.000 1.757 234 H HN 0.244 nan 8.280 nan 0.000 0.523 235 L N 4.803 126.006 121.223 -0.033 0.000 2.295 235 L HA 0.312 4.652 4.340 -0.000 0.000 0.281 235 L C -0.832 176.095 176.870 0.095 0.000 1.018 235 L CA -0.477 54.428 54.840 0.108 0.000 0.841 235 L CB 0.958 43.057 42.059 0.068 0.000 1.218 235 L HN 0.692 nan 8.230 nan 0.000 0.424 236 D N 4.012 124.599 120.400 0.312 0.000 2.453 236 D HA 0.073 4.713 4.640 -0.000 0.000 0.223 236 D C 1.079 177.475 176.300 0.161 0.000 1.183 236 D CA 0.050 54.203 54.000 0.255 0.000 0.933 236 D CB 1.033 41.984 40.800 0.252 0.000 1.038 236 D HN 0.417 nan 8.370 nan 0.000 0.513 237 V N 4.842 124.833 119.914 0.129 0.000 2.295 237 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 237 V C 2.641 178.772 176.094 0.062 0.000 1.049 237 V CA 1.638 64.014 62.300 0.127 0.000 1.024 237 V CB -0.454 31.421 31.823 0.088 0.000 0.648 237 V HN 0.556 nan 8.190 nan 0.000 0.447 238 R N 0.357 120.883 120.500 0.043 0.000 2.083 238 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 238 R C 2.032 178.321 176.300 -0.019 0.000 1.137 238 R CA 1.865 57.973 56.100 0.014 0.000 0.951 238 R CB -0.630 29.683 30.300 0.022 0.000 0.851 238 R HN 0.548 nan 8.270 nan 0.000 0.434 239 G N -0.082 108.707 108.800 -0.018 0.000 3.088 239 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 239 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 239 G C -0.204 174.587 174.900 -0.183 0.000 1.173 239 G CA -0.200 44.861 45.100 -0.065 0.000 0.779 239 G HN 0.458 nan 8.290 nan 0.000 0.540 240 N N -0.270 118.260 118.700 -0.283 0.000 2.699 240 N HA -0.178 4.562 4.740 -0.000 0.000 0.256 240 N C -0.168 174.750 175.510 -0.986 0.000 0.993 240 N CA 1.098 53.605 53.050 -0.904 0.000 0.759 240 N CB -0.723 37.222 38.487 -0.903 0.000 0.906 240 N HN 0.493 nan 8.380 nan 0.000 0.541 241 M N 0.197 119.640 119.600 -0.261 0.000 2.446 241 M HA 0.392 4.872 4.480 -0.000 0.000 0.294 241 M C -0.902 175.559 176.300 0.269 0.000 1.158 241 M CA -0.818 54.489 55.300 0.011 0.000 0.899 241 M CB 2.417 35.019 32.600 0.004 0.000 1.687 241 M HN -0.065 nan 8.290 nan 0.000 0.455 242 V N 1.097 121.180 119.914 0.282 0.000 2.715 242 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 242 V C -1.000 175.191 176.094 0.162 0.000 1.054 242 V CA -0.823 61.625 62.300 0.246 0.000 0.928 242 V CB 1.785 33.735 31.823 0.212 0.000 1.007 242 V HN 0.967 nan 8.190 nan 0.000 0.437 243 K N 3.390 123.886 120.400 0.160 0.000 2.159 243 K HA 0.656 4.976 4.320 -0.000 0.000 0.266 243 K C -0.866 175.793 176.600 0.099 0.000 0.975 243 K CA -0.756 55.588 56.287 0.095 0.000 0.865 243 K CB 1.487 34.017 32.500 0.050 0.000 1.087 243 K HN 0.824 nan 8.250 nan 0.000 0.446 244 L N 2.981 124.246 121.223 0.070 0.000 2.431 244 L HA 0.177 4.517 4.340 -0.000 0.000 0.260 244 L C 1.931 178.833 176.870 0.054 0.000 1.098 244 L CA -0.782 54.095 54.840 0.062 0.000 0.800 244 L CB 0.661 42.750 42.059 0.051 0.000 1.210 244 L HN 0.826 nan 8.230 nan 0.000 0.465 245 N N 1.125 119.854 118.700 0.050 0.000 2.149 245 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 245 N C 0.767 176.298 175.510 0.035 0.000 1.019 245 N CA 1.658 54.734 53.050 0.043 0.000 0.857 245 N CB -0.568 37.943 38.487 0.040 0.000 0.997 245 N HN 0.776 nan 8.380 nan 0.000 0.426 246 D N -1.071 119.348 120.400 0.032 0.000 2.338 246 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 246 D C 1.309 177.623 176.300 0.024 0.000 1.095 246 D CA 0.588 54.604 54.000 0.026 0.000 0.888 246 D CB -0.513 40.302 40.800 0.025 0.000 0.899 246 D HN 0.479 nan 8.370 nan 0.000 0.525 247 G N 0.135 108.950 108.800 0.025 0.000 2.234 247 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 247 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 247 G C 0.500 175.410 174.900 0.018 0.000 0.987 247 G CA 0.575 45.687 45.100 0.019 0.000 0.625 247 G HN 0.930 nan 8.290 nan 0.000 0.532 248 S N 0.232 115.947 115.700 0.025 0.000 2.572 248 S HA 0.583 5.053 4.470 -0.000 0.000 0.279 248 S C 0.008 174.628 174.600 0.034 0.000 1.341 248 S CA 0.240 58.456 58.200 0.027 0.000 1.043 248 S CB 1.287 64.504 63.200 0.030 0.000 0.887 248 S HN 0.633 nan 8.310 nan 0.000 0.516 249 Q N 1.287 121.108 119.800 0.034 0.000 2.342 249 Q HA 0.662 5.002 4.340 -0.000 0.000 0.267 249 Q C -0.977 175.058 176.000 0.059 0.000 1.038 249 Q CA -0.601 55.229 55.803 0.045 0.000 0.832 249 Q CB 1.979 30.733 28.738 0.026 0.000 1.323 249 Q HN 0.720 nan 8.270 nan 0.000 0.448 250 I N 1.343 121.963 120.570 0.082 0.000 2.499 250 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 250 I C 0.173 176.362 176.117 0.120 0.000 1.048 250 I CA -0.749 60.606 61.300 0.092 0.000 1.062 250 I CB 2.173 40.223 38.000 0.084 0.000 1.238 250 I HN 0.658 nan 8.210 nan 0.000 0.426 251 T N 2.318 116.938 114.554 0.109 0.000 2.881 251 T HA 0.784 5.134 4.350 -0.000 0.000 0.278 251 T C -0.512 174.182 174.700 -0.009 0.000 0.982 251 T CA -0.438 61.702 62.100 0.067 0.000 0.989 251 T CB 1.577 70.530 68.868 0.141 0.000 1.058 251 T HN 0.438 nan 8.240 nan 0.000 0.529 252 F N -1.773 118.152 119.950 -0.041 0.000 2.686 252 F HA 0.749 5.276 4.527 0.000 0.000 0.311 252 F C 0.299 176.095 175.800 -0.006 0.000 1.128 252 F CA -1.303 56.580 58.000 -0.196 0.000 0.946 252 F CB 1.246 40.180 39.000 -0.109 0.000 1.336 252 F HN 0.576 nan 8.300 nan 0.000 0.457 253 E N -0.139 120.187 120.200 0.210 0.000 2.228 253 E HA 0.237 4.587 4.350 -0.000 0.000 0.197 253 E C -0.511 176.268 176.600 0.298 0.000 0.909 253 E CA 0.235 56.728 56.400 0.155 0.000 0.911 253 E CB 0.336 30.033 29.700 -0.005 0.000 0.887 253 E HN 0.203 nan 8.360 nan 0.000 0.481 254 K N 0.465 120.976 120.400 0.185 0.000 2.345 254 K HA 0.398 4.718 4.320 -0.000 0.000 0.255 254 K C -1.263 175.403 176.600 0.110 0.000 0.934 254 K CA -0.671 55.757 56.287 0.235 0.000 0.801 254 K CB 1.940 34.485 32.500 0.075 0.000 1.137 254 K HN 0.067 nan 8.250 nan 0.000 0.424 255 C N 4.309 123.619 119.300 0.017 0.000 2.396 255 C HA 0.601 5.061 4.460 -0.000 0.000 0.321 255 C C -1.020 173.936 174.990 -0.056 0.000 1.233 255 C CA -0.951 57.839 59.018 -0.379 0.000 1.440 255 C CB 0.074 27.059 27.740 -1.257 0.000 2.110 255 C HN 0.772 nan 8.230 nan 0.000 0.473 256 L N 7.514 128.690 121.223 -0.078 0.000 2.296 256 L HA 0.657 4.997 4.340 -0.000 0.000 0.286 256 L C -0.442 176.354 176.870 -0.124 0.000 1.023 256 L CA -0.108 54.716 54.840 -0.027 0.000 0.812 256 L CB 1.029 43.066 42.059 -0.037 0.000 1.223 256 L HN 0.654 nan 8.230 nan 0.000 0.421 257 I N 5.971 126.440 120.570 -0.167 0.000 2.322 257 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 257 I C 0.414 176.464 176.117 -0.112 0.000 1.060 257 I CA -0.016 61.147 61.300 -0.229 0.000 1.309 257 I CB 1.118 38.786 38.000 -0.553 0.000 1.415 257 I HN 0.834 nan 8.210 nan 0.000 0.492 258 A N 3.831 126.618 122.820 -0.055 0.000 3.129 258 A HA 0.257 4.577 4.320 -0.000 0.000 0.282 258 A C 0.976 178.571 177.584 0.017 0.000 0.948 258 A CA -0.385 51.647 52.037 -0.009 0.000 1.027 258 A CB -0.363 18.623 19.000 -0.023 0.000 1.123 258 A HN 0.729 nan 8.150 nan 0.000 0.485 259 T N -3.100 111.482 114.554 0.047 0.000 3.113 259 T HA 0.410 4.760 4.350 -0.000 0.000 0.256 259 T C 1.456 176.203 174.700 0.079 0.000 1.131 259 T CA 1.008 63.151 62.100 0.070 0.000 1.074 259 T CB -0.241 68.701 68.868 0.123 0.000 0.944 259 T HN 1.909 nan 8.240 nan 0.000 0.516 260 G N 0.883 109.732 108.800 0.082 0.000 2.566 260 G HA2 0.161 4.121 3.960 -0.000 0.000 0.280 260 G HA3 0.161 4.121 3.960 -0.000 0.000 0.280 260 G C 0.107 175.053 174.900 0.076 0.000 1.225 260 G CA -0.200 44.941 45.100 0.069 0.000 0.966 260 G HN 1.314 nan 8.290 nan 0.000 0.560 261 G N -1.465 107.366 108.800 0.052 0.000 2.642 261 G HA2 0.857 4.817 3.960 -0.000 0.000 0.293 261 G HA3 0.857 4.817 3.960 -0.000 0.000 0.293 261 G C -0.346 174.578 174.900 0.040 0.000 1.341 261 G CA 0.864 45.992 45.100 0.045 0.000 0.916 261 G HN 1.682 nan 8.290 nan 0.000 0.474 262 T N -0.083 114.493 114.554 0.036 0.000 2.867 262 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 262 T C -2.848 171.873 174.700 0.036 0.000 1.000 262 T CA -1.921 60.201 62.100 0.037 0.000 1.042 262 T CB 1.927 70.815 68.868 0.033 0.000 0.973 262 T HN 0.202 nan 8.240 nan 0.000 0.465 263 P HA 0.150 nan 4.420 nan 0.000 0.263 263 P C 0.146 177.469 177.300 0.038 0.000 1.195 263 P CA -0.218 62.913 63.100 0.050 0.000 0.762 263 P CB 0.318 32.062 31.700 0.073 0.000 0.799 264 R N 1.851 122.368 120.500 0.030 0.000 2.698 264 R HA 0.187 4.527 4.340 -0.000 0.000 0.266 264 R C 0.798 177.114 176.300 0.027 0.000 1.026 264 R CA 0.428 56.541 56.100 0.022 0.000 1.102 264 R CB 0.128 30.437 30.300 0.015 0.000 0.978 264 R HN 0.559 nan 8.270 nan 0.000 0.436 265 S N 2.097 117.809 115.700 0.020 0.000 2.722 265 S HA 0.427 4.897 4.470 -0.000 0.000 0.292 265 S C -0.543 174.065 174.600 0.013 0.000 1.135 265 S CA -1.047 57.164 58.200 0.019 0.000 1.003 265 S CB 1.148 64.358 63.200 0.016 0.000 1.067 265 S HN 0.230 nan 8.310 nan 0.000 0.546 266 L N 2.210 123.439 121.223 0.010 0.000 2.326 266 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 266 L C 1.473 178.344 176.870 0.002 0.000 1.092 266 L CA 0.353 55.197 54.840 0.006 0.000 0.810 266 L CB 0.784 42.846 42.059 0.004 0.000 1.153 266 L HN 0.983 nan 8.230 nan 0.000 0.439 267 S N 2.905 118.605 115.700 0.001 0.000 2.380 267 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 267 S C 1.857 176.455 174.600 -0.002 0.000 1.043 267 S CA 1.374 59.573 58.200 -0.001 0.000 1.038 267 S CB -0.500 62.698 63.200 -0.002 0.000 0.872 267 S HN 0.781 nan 8.310 nan 0.000 0.456 268 A N 0.920 123.738 122.820 -0.003 0.000 1.972 268 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 268 A C 2.100 179.680 177.584 -0.007 0.000 1.169 268 A CA 1.136 53.169 52.037 -0.006 0.000 0.635 268 A CB -0.571 18.425 19.000 -0.007 0.000 0.810 268 A HN 0.505 nan 8.150 nan 0.000 0.446 269 I N -0.317 120.249 120.570 -0.006 0.000 2.584 269 I HA -0.103 4.067 4.170 -0.000 0.000 0.255 269 I C 1.504 177.619 176.117 -0.004 0.000 1.145 269 I CA 0.753 62.048 61.300 -0.008 0.000 1.462 269 I CB -0.118 37.875 38.000 -0.012 0.000 1.102 269 I HN 0.199 nan 8.210 nan 0.000 0.433 270 D N 1.206 121.605 120.400 -0.001 0.000 2.097 270 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 270 D C 2.094 178.394 176.300 0.000 0.000 0.984 270 D CA 1.227 55.228 54.000 0.001 0.000 0.826 270 D CB -0.317 40.484 40.800 0.002 0.000 0.973 270 D HN 0.328 nan 8.370 nan 0.000 0.460 271 R N 0.825 121.324 120.500 -0.001 0.000 2.307 271 R HA 0.244 4.584 4.340 -0.000 0.000 0.199 271 R C 1.031 177.330 176.300 -0.002 0.000 1.000 271 R CA 0.090 56.189 56.100 -0.002 0.000 1.023 271 R CB 0.074 30.373 30.300 -0.002 0.000 0.908 271 R HN 0.045 nan 8.270 nan 0.000 0.473 272 A N 0.879 123.697 122.820 -0.003 0.000 2.280 272 A HA 0.536 4.856 4.320 -0.000 0.000 0.268 272 A C 0.619 178.202 177.584 -0.002 0.000 1.111 272 A CA -0.154 51.881 52.037 -0.004 0.000 0.814 272 A CB 0.088 19.084 19.000 -0.007 0.000 1.093 272 A HN 0.264 nan 8.150 nan 0.000 0.498 273 G N -2.090 106.709 108.800 -0.002 0.000 2.606 273 G HA2 0.473 4.433 3.960 -0.000 0.000 0.252 273 G HA3 0.473 4.433 3.960 -0.000 0.000 0.252 273 G C 1.092 175.993 174.900 0.001 0.000 1.206 273 G CA 0.238 45.338 45.100 0.000 0.000 0.861 273 G HN 1.415 nan 8.290 nan 0.000 0.561 274 A N -0.120 122.702 122.820 0.004 0.000 1.986 274 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 274 A C 2.108 179.696 177.584 0.007 0.000 1.171 274 A CA 2.314 54.355 52.037 0.006 0.000 0.640 274 A CB -0.384 18.621 19.000 0.007 0.000 0.811 274 A HN 0.703 nan 8.150 nan 0.000 0.451 275 E N -0.371 119.832 120.200 0.006 0.000 2.046 275 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 275 E C 2.027 178.629 176.600 0.004 0.000 0.982 275 E CA 1.545 57.949 56.400 0.007 0.000 0.800 275 E CB -0.316 29.387 29.700 0.006 0.000 0.756 275 E HN 0.492 nan 8.360 nan 0.000 0.449 276 V N -0.004 119.909 119.914 -0.002 0.000 2.427 276 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 276 V C 1.711 177.794 176.094 -0.019 0.000 1.051 276 V CA 1.938 64.231 62.300 -0.012 0.000 1.048 276 V CB -0.379 31.435 31.823 -0.015 0.000 0.666 276 V HN 0.156 nan 8.190 nan 0.000 0.456 277 K N 1.801 122.195 120.400 -0.010 0.000 2.148 277 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 277 K C 2.323 178.923 176.600 -0.000 0.000 1.050 277 K CA 1.588 57.870 56.287 -0.008 0.000 0.942 277 K CB -0.381 32.120 32.500 0.001 0.000 0.724 277 K HN 0.748 nan 8.250 nan 0.000 0.446 278 S N 1.224 116.930 115.700 0.011 0.000 2.555 278 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 278 S C 1.463 176.093 174.600 0.050 0.000 0.978 278 S CA 0.474 58.691 58.200 0.030 0.000 0.934 278 S CB -0.200 63.018 63.200 0.029 0.000 0.766 278 S HN 0.371 nan 8.310 nan 0.000 0.533 279 R N -0.770 119.740 120.500 0.016 0.000 2.541 279 R HA 0.252 4.592 4.340 -0.000 0.000 0.332 279 R C -0.598 175.554 176.300 -0.248 0.000 0.951 279 R CA -0.304 55.806 56.100 0.017 0.000 1.136 279 R CB -0.141 30.191 30.300 0.052 0.000 1.449 279 R HN 0.147 nan 8.270 nan 0.000 0.531 280 T N 2.568 117.007 114.554 -0.191 0.000 2.799 280 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 280 T C -0.100 174.504 174.700 -0.160 0.000 0.973 280 T CA -0.162 61.788 62.100 -0.250 0.000 1.035 280 T CB 1.788 70.588 68.868 -0.113 0.000 0.932 280 T HN 0.306 nan 8.240 nan 0.000 0.469 281 T N 1.143 115.603 114.554 -0.155 0.000 2.907 281 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 281 T C -0.325 174.441 174.700 0.110 0.000 1.043 281 T CA -1.005 61.135 62.100 0.067 0.000 1.003 281 T CB 0.853 69.888 68.868 0.278 0.000 1.084 281 T HN 0.335 nan 8.240 nan 0.000 0.483 282 L N 1.050 122.346 121.223 0.122 0.000 2.431 282 L HA 0.701 5.041 4.340 -0.000 0.000 0.260 282 L C -0.738 176.268 176.870 0.228 0.000 1.098 282 L CA -1.130 53.797 54.840 0.144 0.000 0.800 282 L CB 0.900 43.014 42.059 0.091 0.000 1.210 282 L HN 0.686 nan 8.230 nan 0.000 0.465 283 F N 0.249 120.252 119.950 0.089 0.000 2.539 283 F HA 0.458 4.985 4.527 -0.000 0.000 0.328 283 F C 0.247 176.108 175.800 0.101 0.000 1.148 283 F CA -0.260 57.808 58.000 0.114 0.000 0.940 283 F CB 1.223 40.300 39.000 0.129 0.000 1.194 283 F HN 0.378 nan 8.300 nan 0.000 0.438 284 R N 2.671 123.091 120.500 -0.133 0.000 2.771 284 R HA 0.307 4.647 4.340 -0.000 0.000 0.177 284 R C -0.843 175.415 176.300 -0.070 0.000 0.937 284 R CA 0.290 56.390 56.100 0.000 0.000 1.536 284 R CB 0.506 30.829 30.300 0.038 0.000 1.696 284 R HN 0.449 nan 8.270 nan 0.000 0.550 285 K N -0.172 120.095 120.400 -0.221 0.000 2.306 285 K HA 0.375 4.695 4.320 -0.000 0.000 0.236 285 K C 0.498 176.965 176.600 -0.222 0.000 1.013 285 K CA -0.703 55.562 56.287 -0.037 0.000 0.857 285 K CB 1.651 34.162 32.500 0.019 0.000 1.214 285 K HN -0.138 nan 8.250 nan 0.000 0.449 286 I N 1.179 121.575 120.570 -0.290 0.000 2.151 286 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 286 I C 2.165 178.184 176.117 -0.163 0.000 1.080 286 I CA 1.966 63.029 61.300 -0.394 0.000 1.339 286 I CB -0.392 37.264 38.000 -0.573 0.000 1.039 286 I HN 0.976 nan 8.210 nan 0.000 0.409 287 G N 0.050 108.773 108.800 -0.128 0.000 2.432 287 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 287 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 287 G C 1.240 176.078 174.900 -0.103 0.000 1.135 287 G CA 0.878 45.927 45.100 -0.084 0.000 0.767 287 G HN 0.323 nan 8.290 nan 0.000 0.550 288 D N 0.057 120.342 120.400 -0.191 0.000 2.123 288 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 288 D C 1.962 178.163 176.300 -0.164 0.000 0.976 288 D CA 0.484 54.327 54.000 -0.263 0.000 0.831 288 D CB -0.396 40.032 40.800 -0.621 0.000 0.974 288 D HN 0.369 nan 8.370 nan 0.000 0.469 289 F N 2.094 121.824 119.950 -0.366 0.000 2.075 289 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 289 F C 2.451 178.196 175.800 -0.092 0.000 1.113 289 F CA 1.454 59.457 58.000 0.004 0.000 1.218 289 F CB 0.039 38.968 39.000 -0.118 0.000 0.984 289 F HN -0.242 nan 8.300 nan 0.000 0.472 290 R N 0.373 120.717 120.500 -0.261 0.000 2.083 290 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 290 R C 2.520 178.652 176.300 -0.280 0.000 1.137 290 R CA 1.405 57.297 56.100 -0.346 0.000 0.951 290 R CB -0.954 29.265 30.300 -0.135 0.000 0.851 290 R HN 0.456 nan 8.270 nan 0.000 0.434 291 A N 1.028 123.756 122.820 -0.154 0.000 1.883 291 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 291 A C 2.075 179.577 177.584 -0.137 0.000 1.186 291 A CA 1.211 53.182 52.037 -0.109 0.000 0.624 291 A CB -0.553 18.424 19.000 -0.038 0.000 0.822 291 A HN 0.226 nan 8.150 nan 0.000 0.444 292 L N 0.282 121.476 121.223 -0.048 0.000 2.056 292 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 292 L C 2.444 179.338 176.870 0.039 0.000 1.078 292 L CA 2.772 57.651 54.840 0.066 0.000 0.749 292 L CB -0.627 41.722 42.059 0.483 0.000 0.901 292 L HN 0.645 nan 8.230 nan 0.000 0.433 293 E N -0.462 119.577 120.200 -0.268 0.000 2.152 293 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 293 E C 2.119 178.579 176.600 -0.233 0.000 0.983 293 E CA 1.619 57.786 56.400 -0.389 0.000 0.818 293 E CB -0.493 28.466 29.700 -1.236 0.000 0.758 293 E HN 0.473 nan 8.360 nan 0.000 0.467 294 K N 0.522 120.771 120.400 -0.252 0.000 2.002 294 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 294 K C 2.138 178.674 176.600 -0.105 0.000 1.048 294 K CA 1.809 58.003 56.287 -0.156 0.000 0.930 294 K CB -0.382 32.032 32.500 -0.144 0.000 0.714 294 K HN 0.214 nan 8.250 nan 0.000 0.438 295 I N 1.295 121.788 120.570 -0.128 0.000 2.194 295 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 295 I C 2.344 178.425 176.117 -0.060 0.000 1.093 295 I CA 1.770 62.991 61.300 -0.131 0.000 1.355 295 I CB -0.285 37.525 38.000 -0.315 0.000 1.046 295 I HN 0.400 nan 8.210 nan 0.000 0.413 296 S N 0.450 116.146 115.700 -0.006 0.000 2.442 296 S HA -0.142 4.328 4.470 -0.000 0.000 0.236 296 S C 2.002 176.628 174.600 0.043 0.000 1.007 296 S CA 0.812 59.051 58.200 0.065 0.000 0.965 296 S CB -0.323 63.014 63.200 0.229 0.000 0.773 296 S HN 0.438 nan 8.310 nan 0.000 0.504 297 R N 0.053 120.557 120.500 0.006 0.000 2.280 297 R HA 0.295 4.635 4.340 -0.000 0.000 0.195 297 R C 1.924 178.220 176.300 -0.006 0.000 0.935 297 R CA 0.718 56.819 56.100 0.001 0.000 1.033 297 R CB 0.110 30.400 30.300 -0.018 0.000 0.964 297 R HN 0.576 nan 8.270 nan 0.000 0.489 298 E N 0.040 120.231 120.200 -0.014 0.000 2.256 298 E HA 0.009 4.359 4.350 -0.000 0.000 0.198 298 E C 0.621 177.219 176.600 -0.003 0.000 0.908 298 E CA 0.267 56.659 56.400 -0.013 0.000 0.915 298 E CB 0.714 30.399 29.700 -0.025 0.000 0.890 298 E HN 0.035 nan 8.360 nan 0.000 0.484 299 V N -0.547 119.366 119.914 -0.002 0.000 3.234 299 V HA 0.276 4.396 4.120 -0.000 0.000 0.317 299 V C 0.433 176.537 176.094 0.017 0.000 1.081 299 V CA -0.604 61.704 62.300 0.013 0.000 1.037 299 V CB 1.671 33.510 31.823 0.026 0.000 1.148 299 V HN 0.011 nan 8.190 nan 0.000 0.453 300 K N 0.590 121.002 120.400 0.021 0.000 2.367 300 K HA 0.326 4.646 4.320 -0.000 0.000 0.195 300 K C 0.500 177.111 176.600 0.019 0.000 1.060 300 K CA 0.602 56.899 56.287 0.017 0.000 1.022 300 K CB 0.950 33.458 32.500 0.014 0.000 0.894 300 K HN 0.637 nan 8.250 nan 0.000 0.540 301 S N 1.097 116.813 115.700 0.027 0.000 2.619 301 S HA 0.515 4.985 4.470 -0.000 0.000 0.280 301 S C -1.323 173.308 174.600 0.050 0.000 1.150 301 S CA -0.760 57.457 58.200 0.027 0.000 0.978 301 S CB 0.801 64.013 63.200 0.020 0.000 1.041 301 S HN 0.127 nan 8.310 nan 0.000 0.485 302 I N 3.710 124.305 120.570 0.043 0.000 2.436 302 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 302 I C -0.243 175.895 176.117 0.035 0.000 1.010 302 I CA -0.568 60.775 61.300 0.072 0.000 1.098 302 I CB 2.375 40.413 38.000 0.063 0.000 1.266 302 I HN 0.449 nan 8.210 nan 0.000 0.434 303 T N 5.534 120.112 114.554 0.040 0.000 2.758 303 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 303 T C -0.125 174.582 174.700 0.012 0.000 0.981 303 T CA -0.415 61.691 62.100 0.010 0.000 0.965 303 T CB 1.547 70.414 68.868 -0.003 0.000 0.927 303 T HN 0.177 nan 8.240 nan 0.000 0.448 304 V N 5.687 125.602 119.914 0.000 0.000 2.385 304 V HA 0.361 4.481 4.120 -0.000 0.000 0.269 304 V C 0.245 176.356 176.094 0.028 0.000 1.043 304 V CA -0.614 61.688 62.300 0.003 0.000 0.906 304 V CB 0.508 32.315 31.823 -0.026 0.000 0.995 304 V HN 0.787 nan 8.190 nan 0.000 0.467 305 I N 4.943 125.531 120.570 0.031 0.000 2.304 305 I HA 0.724 4.894 4.170 -0.000 0.000 0.291 305 I C 0.712 176.872 176.117 0.071 0.000 1.018 305 I CA 0.128 61.457 61.300 0.048 0.000 1.260 305 I CB 1.176 39.191 38.000 0.026 0.000 1.390 305 I HN 0.854 nan 8.210 nan 0.000 0.475 306 G N 3.503 112.380 108.800 0.129 0.000 2.521 306 G HA2 0.149 4.109 3.960 -0.000 0.000 0.589 306 G HA3 0.149 4.109 3.960 -0.000 0.000 0.589 306 G C -0.072 174.893 174.900 0.107 0.000 1.501 306 G CA -0.394 44.771 45.100 0.107 0.000 0.887 306 G HN 0.822 nan 8.290 nan 0.000 0.654 307 G N -0.131 108.617 108.800 -0.087 0.000 3.377 307 G HA2 0.613 4.573 3.960 -0.000 0.000 0.257 307 G HA3 0.613 4.573 3.960 -0.000 0.000 0.257 307 G C 0.988 175.522 174.900 -0.610 0.000 1.038 307 G CA 1.133 45.788 45.100 -0.742 0.000 0.809 307 G HN 1.308 nan 8.290 nan 0.000 0.526 308 G N 0.266 108.870 108.800 -0.327 0.000 2.580 308 G HA2 0.350 4.310 3.960 -0.000 0.000 0.225 308 G HA3 0.350 4.310 3.960 -0.000 0.000 0.225 308 G C 0.738 175.476 174.900 -0.270 0.000 1.521 308 G CA -0.495 44.404 45.100 -0.335 0.000 1.068 308 G HN 0.044 nan 8.290 nan 0.000 0.564 309 F N -0.826 119.059 119.950 -0.109 0.000 2.113 309 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 309 F C 2.498 178.236 175.800 -0.103 0.000 1.103 309 F CA 0.821 58.764 58.000 -0.094 0.000 1.248 309 F CB -0.115 38.807 39.000 -0.129 0.000 0.999 309 F HN 0.077 nan 8.300 nan 0.000 0.475 310 L N -0.555 120.724 121.223 0.093 0.000 2.095 310 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 310 L C 2.584 179.418 176.870 -0.060 0.000 1.080 310 L CA 1.385 56.231 54.840 0.009 0.000 0.759 310 L CB -1.151 40.931 42.059 0.038 0.000 0.914 310 L HN 0.260 nan 8.230 nan 0.000 0.439 311 G N -0.547 108.228 108.800 -0.042 0.000 2.514 311 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 311 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 311 G C 1.610 176.473 174.900 -0.062 0.000 1.198 311 G CA 1.083 46.155 45.100 -0.047 0.000 0.780 311 G HN 0.431 nan 8.290 nan 0.000 0.565 312 S N 0.509 116.170 115.700 -0.064 0.000 2.368 312 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 312 S C 2.161 176.738 174.600 -0.037 0.000 1.030 312 S CA 1.497 59.671 58.200 -0.044 0.000 0.999 312 S CB -0.232 62.931 63.200 -0.061 0.000 0.844 312 S HN 0.593 nan 8.310 nan 0.000 0.459 313 E N 0.767 120.938 120.200 -0.048 0.000 2.107 313 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 313 E C 2.026 178.511 176.600 -0.191 0.000 0.982 313 E CA 0.659 57.015 56.400 -0.074 0.000 0.809 313 E CB -0.198 29.463 29.700 -0.065 0.000 0.756 313 E HN 0.402 nan 8.360 nan 0.000 0.459 314 L N 0.601 121.660 121.223 -0.273 0.000 2.093 314 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 314 L C 2.597 179.241 176.870 -0.376 0.000 1.085 314 L CA 0.749 55.310 54.840 -0.465 0.000 0.755 314 L CB -0.476 41.278 42.059 -0.509 0.000 0.904 314 L HN 0.136 nan 8.230 nan 0.000 0.435 315 A N -0.307 122.388 122.820 -0.209 0.000 1.859 315 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 315 A C 2.403 179.911 177.584 -0.126 0.000 1.198 315 A CA 2.290 54.248 52.037 -0.133 0.000 0.629 315 A CB -1.344 17.626 19.000 -0.049 0.000 0.830 315 A HN 0.550 nan 8.150 nan 0.000 0.446 316 C N -1.165 118.085 119.300 -0.083 0.000 2.425 316 C HA 0.109 4.569 4.460 -0.000 0.000 0.277 316 C C 3.317 178.310 174.990 0.005 0.000 1.280 316 C CA 0.602 59.609 59.018 -0.017 0.000 1.744 316 C CB -1.515 26.255 27.740 0.050 0.000 1.989 316 C HN 0.709 nan 8.230 nan 0.000 0.491 317 A N 0.663 123.415 122.820 -0.113 0.000 1.858 317 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 317 A C 2.114 179.555 177.584 -0.239 0.000 1.190 317 A CA 1.527 53.463 52.037 -0.169 0.000 0.617 317 A CB -0.685 17.775 19.000 -0.901 0.000 0.827 317 A HN 0.584 nan 8.150 nan 0.000 0.443 318 L N -0.578 120.362 121.223 -0.473 0.000 2.083 318 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 318 L C 2.854 179.664 176.870 -0.101 0.000 1.083 318 L CA 0.996 55.651 54.840 -0.310 0.000 0.752 318 L CB -0.899 40.959 42.059 -0.335 0.000 0.899 318 L HN 0.511 nan 8.230 nan 0.000 0.433 319 G N -0.101 108.648 108.800 -0.085 0.000 2.491 319 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 319 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 319 G C 1.717 176.616 174.900 -0.001 0.000 1.180 319 G CA 1.033 46.113 45.100 -0.034 0.000 0.774 319 G HN 0.272 nan 8.290 nan 0.000 0.562 320 R N 0.379 120.895 120.500 0.027 0.000 2.096 320 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 320 R C 2.510 178.857 176.300 0.079 0.000 1.127 320 R CA 1.413 57.535 56.100 0.038 0.000 0.968 320 R CB -0.145 30.175 30.300 0.034 0.000 0.861 320 R HN 0.250 nan 8.270 nan 0.000 0.440 321 K N -0.128 120.347 120.400 0.124 0.000 2.155 321 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 321 K C 2.009 178.660 176.600 0.085 0.000 1.052 321 K CA 1.426 57.801 56.287 0.147 0.000 0.948 321 K CB 0.042 32.675 32.500 0.221 0.000 0.728 321 K HN 0.268 nan 8.250 nan 0.000 0.448 322 S N 1.039 116.769 115.700 0.050 0.000 2.474 322 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 322 S C 1.770 176.384 174.600 0.023 0.000 0.997 322 S CA 0.603 58.820 58.200 0.029 0.000 0.949 322 S CB -0.048 63.158 63.200 0.009 0.000 0.766 322 S HN 0.168 nan 8.310 nan 0.000 0.517 323 Q N 1.671 121.486 119.800 0.024 0.000 2.096 323 Q HA 0.049 4.389 4.340 -0.000 0.000 0.204 323 Q C 2.433 178.446 176.000 0.021 0.000 0.982 323 Q CA 1.942 57.755 55.803 0.016 0.000 0.850 323 Q CB -0.923 27.821 28.738 0.010 0.000 0.901 323 Q HN 0.784 nan 8.270 nan 0.000 0.422 324 A N 0.273 123.113 122.820 0.034 0.000 2.044 324 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 324 A C 2.117 179.721 177.584 0.033 0.000 1.169 324 A CA 1.163 53.220 52.037 0.034 0.000 0.724 324 A CB 0.017 19.042 19.000 0.043 0.000 0.840 324 A HN 0.388 nan 8.150 nan 0.000 0.463 325 S N -2.397 113.326 115.700 0.039 0.000 2.497 325 S HA 0.393 4.862 4.470 -0.000 0.000 0.218 325 S C 1.468 176.084 174.600 0.026 0.000 1.023 325 S CA 1.255 59.477 58.200 0.035 0.000 0.913 325 S CB 0.036 63.265 63.200 0.047 0.000 0.800 325 S HN 1.839 nan 8.310 nan 0.000 0.505 326 G N 1.502 110.315 108.800 0.023 0.000 2.148 326 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 326 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 326 G C 0.063 174.971 174.900 0.013 0.000 0.981 326 G CA 0.240 45.349 45.100 0.015 0.000 0.670 326 G HN 0.780 nan 8.290 nan 0.000 0.528 327 I N 0.892 121.473 120.570 0.018 0.000 2.752 327 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 327 I C 0.842 176.962 176.117 0.005 0.000 1.188 327 I CA -0.152 61.157 61.300 0.015 0.000 1.427 327 I CB 0.565 38.578 38.000 0.023 0.000 1.365 327 I HN 0.288 nan 8.210 nan 0.000 0.585 328 E N 6.104 126.306 120.200 0.004 0.000 2.289 328 E HA 0.308 4.658 4.350 -0.000 0.000 0.278 328 E C -1.477 175.118 176.600 -0.009 0.000 1.032 328 E CA -0.560 55.838 56.400 -0.003 0.000 0.854 328 E CB 1.069 30.768 29.700 -0.002 0.000 1.046 328 E HN 0.456 nan 8.360 nan 0.000 0.409 329 V N 6.920 126.823 119.914 -0.019 0.000 2.376 329 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 329 V C -0.131 175.946 176.094 -0.028 0.000 1.015 329 V CA -0.590 61.691 62.300 -0.032 0.000 0.834 329 V CB 1.003 32.795 31.823 -0.053 0.000 1.001 329 V HN 0.600 nan 8.190 nan 0.000 0.428 330 I N 4.242 124.799 120.570 -0.023 0.000 2.377 330 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 330 I C -0.098 176.008 176.117 -0.018 0.000 0.987 330 I CA -0.303 60.982 61.300 -0.024 0.000 1.185 330 I CB 1.800 39.785 38.000 -0.026 0.000 1.341 330 I HN 0.609 nan 8.210 nan 0.000 0.455 331 Q N 7.105 126.900 119.800 -0.009 0.000 2.340 331 Q HA 0.683 5.023 4.340 -0.000 0.000 0.268 331 Q C -1.799 174.193 176.000 -0.014 0.000 1.031 331 Q CA -0.885 54.939 55.803 0.035 0.000 0.804 331 Q CB 2.317 31.117 28.738 0.103 0.000 1.286 331 Q HN 0.631 nan 8.270 nan 0.000 0.448 332 L N 1.558 122.783 121.223 0.003 0.000 2.422 332 L HA 0.897 5.237 4.340 -0.000 0.000 0.264 332 L C -1.456 175.412 176.870 -0.003 0.000 0.984 332 L CA -0.673 54.067 54.840 -0.166 0.000 0.819 332 L CB 1.698 43.679 42.059 -0.130 0.000 1.330 332 L HN 0.587 nan 8.230 nan 0.000 0.410 333 F N -0.696 119.236 119.950 -0.031 0.000 2.719 333 F HA 0.723 5.250 4.527 -0.000 0.000 0.309 333 F C -2.667 173.115 175.800 -0.030 0.000 1.138 333 F CA -1.764 56.217 58.000 -0.031 0.000 0.943 333 F CB 0.534 39.511 39.000 -0.038 0.000 1.304 333 F HN 0.243 nan 8.300 nan 0.000 0.445 334 P HA 0.006 nan 4.420 nan 0.000 0.219 334 P C -0.311 177.076 177.300 0.144 0.000 1.150 334 P CA 1.446 64.612 63.100 0.110 0.000 0.814 334 P CB 0.228 31.974 31.700 0.076 0.000 0.787 335 E N -0.555 119.813 120.200 0.279 0.000 2.397 335 E HA 0.096 4.446 4.350 -0.000 0.000 0.254 335 E C 1.227 177.982 176.600 0.258 0.000 1.231 335 E CA -0.031 56.494 56.400 0.208 0.000 0.954 335 E CB 0.229 29.993 29.700 0.108 0.000 1.024 335 E HN -0.023 nan 8.360 nan 0.000 0.481 336 K N -0.074 120.415 120.400 0.147 0.000 2.288 336 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 336 K C 0.544 177.258 176.600 0.191 0.000 1.048 336 K CA 0.847 57.203 56.287 0.114 0.000 0.956 336 K CB 0.122 32.649 32.500 0.046 0.000 0.746 336 K HN 0.513 nan 8.250 nan 0.000 0.461 337 G N -0.037 108.931 108.800 0.281 0.000 2.608 337 G HA2 0.143 4.103 3.960 -0.000 0.000 0.291 337 G HA3 0.143 4.103 3.960 -0.000 0.000 0.291 337 G C -1.435 173.455 174.900 -0.016 0.000 1.425 337 G CA -0.904 44.364 45.100 0.278 0.000 0.787 337 G HN -0.025 nan 8.290 nan 0.000 0.484 338 N N 0.781 119.405 118.700 -0.127 0.000 2.395 338 N HA 0.107 4.847 4.740 -0.000 0.000 0.246 338 N C 0.576 175.865 175.510 -0.369 0.000 1.246 338 N CA 0.447 53.204 53.050 -0.488 0.000 0.879 338 N CB 0.205 38.578 38.487 -0.190 0.000 1.098 338 N HN 0.531 nan 8.380 nan 0.000 0.444 339 M N -0.549 118.772 119.600 -0.465 0.000 2.461 339 M HA -0.170 4.310 4.480 -0.000 0.000 0.203 339 M C 1.215 177.344 176.300 -0.284 0.000 0.428 339 M CA 0.487 55.551 55.300 -0.392 0.000 0.509 339 M CB -2.769 29.665 32.600 -0.277 0.000 1.851 339 M HN 0.830 nan 8.290 nan 0.000 0.834 340 G N 0.450 109.083 108.800 -0.279 0.000 2.432 340 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 340 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 340 G C 1.507 176.338 174.900 -0.115 0.000 1.135 340 G CA 0.851 45.852 45.100 -0.166 0.000 0.767 340 G HN 0.595 nan 8.290 nan 0.000 0.550 341 K N -0.490 119.837 120.400 -0.122 0.000 2.439 341 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 341 K C 1.552 178.145 176.600 -0.011 0.000 1.041 341 K CA 0.229 56.482 56.287 -0.056 0.000 0.970 341 K CB 0.098 32.568 32.500 -0.051 0.000 0.773 341 K HN 0.272 nan 8.250 nan 0.000 0.479 342 I N -0.074 120.473 120.570 -0.037 0.000 3.570 342 I HA 0.085 4.255 4.170 -0.000 0.000 0.270 342 I C 0.779 176.948 176.117 0.088 0.000 1.162 342 I CA 0.344 61.670 61.300 0.044 0.000 1.413 342 I CB -0.237 37.772 38.000 0.015 0.000 1.437 342 I HN -0.055 nan 8.210 nan 0.000 0.457 343 L N 3.482 124.674 121.223 -0.050 0.000 2.334 343 L HA 0.330 4.670 4.340 -0.000 0.000 0.277 343 L C -2.117 174.603 176.870 -0.250 0.000 1.075 343 L CA -1.653 53.093 54.840 -0.157 0.000 0.804 343 L CB 0.760 42.630 42.059 -0.316 0.000 1.174 343 L HN -0.054 nan 8.230 nan 0.000 0.438 344 P HA -0.055 nan 4.420 nan 0.000 0.269 344 P C -0.059 176.888 177.300 -0.588 0.000 1.217 344 P CA -0.196 62.588 63.100 -0.526 0.000 0.783 344 P CB 0.819 32.028 31.700 -0.819 0.000 0.898 345 Q N 2.670 122.255 119.800 -0.359 0.000 2.045 345 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 345 Q C 2.170 178.010 176.000 -0.266 0.000 0.991 345 Q CA 2.360 58.026 55.803 -0.227 0.000 0.851 345 Q CB -1.640 27.045 28.738 -0.089 0.000 0.911 345 Q HN 0.630 nan 8.270 nan 0.000 0.418 346 Y N -1.199 118.964 120.300 -0.228 0.000 2.193 346 Y HA -0.164 4.386 4.550 -0.000 0.000 0.285 346 Y C 1.895 177.545 175.900 -0.416 0.000 1.166 346 Y CA 1.206 59.129 58.100 -0.295 0.000 1.181 346 Y CB -0.858 37.355 38.460 -0.412 0.000 0.976 346 Y HN 0.208 nan 8.280 nan 0.000 0.520 347 L N 0.256 120.868 121.223 -1.019 0.000 2.209 347 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 347 L C 2.689 179.293 176.870 -0.443 0.000 1.094 347 L CA 1.626 55.946 54.840 -0.867 0.000 0.790 347 L CB -0.893 40.421 42.059 -1.242 0.000 0.932 347 L HN 0.437 nan 8.230 nan 0.000 0.447 348 S N -0.575 114.895 115.700 -0.382 0.000 2.382 348 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 348 S C 2.000 176.567 174.600 -0.054 0.000 1.027 348 S CA 1.749 59.833 58.200 -0.194 0.000 0.991 348 S CB -0.599 62.491 63.200 -0.183 0.000 0.823 348 S HN 0.686 nan 8.310 nan 0.000 0.469 349 N N -0.847 117.832 118.700 -0.035 0.000 2.080 349 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 349 N C 1.734 177.321 175.510 0.129 0.000 1.036 349 N CA 1.595 54.678 53.050 0.054 0.000 0.846 349 N CB -0.517 38.008 38.487 0.062 0.000 1.015 349 N HN 0.667 nan 8.380 nan 0.000 0.423 350 W N 1.914 123.203 121.300 -0.018 0.000 2.342 350 W HA -0.140 4.520 4.660 -0.000 0.000 0.297 350 W C 2.200 178.791 176.519 0.120 0.000 1.213 350 W CA 1.887 59.277 57.345 0.074 0.000 1.251 350 W CB -0.453 29.076 29.460 0.116 0.000 1.136 350 W HN 0.022 nan 8.180 nan 0.000 0.526 351 T N 0.672 115.418 114.554 0.319 0.000 2.770 351 T HA -0.288 4.062 4.350 -0.000 0.000 0.263 351 T C 1.809 176.562 174.700 0.089 0.000 1.039 351 T CA 1.653 63.921 62.100 0.279 0.000 1.142 351 T CB -0.700 68.359 68.868 0.318 0.000 0.868 351 T HN 0.283 nan 8.240 nan 0.000 0.435 352 M N 1.163 120.809 119.600 0.076 0.000 2.143 352 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 352 M C 1.940 178.248 176.300 0.013 0.000 1.071 352 M CA 1.661 57.006 55.300 0.075 0.000 1.088 352 M CB -0.111 32.559 32.600 0.117 0.000 1.360 352 M HN 0.015 nan 8.290 nan 0.000 0.404 353 E N 0.446 120.616 120.200 -0.050 0.000 2.150 353 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 353 E C 1.940 178.438 176.600 -0.170 0.000 0.985 353 E CA 0.932 57.261 56.400 -0.119 0.000 0.814 353 E CB -0.296 29.300 29.700 -0.174 0.000 0.752 353 E HN 0.540 nan 8.360 nan 0.000 0.466 354 K N 0.556 120.823 120.400 -0.222 0.000 2.155 354 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 354 K C 2.237 178.793 176.600 -0.073 0.000 1.052 354 K CA 0.379 56.546 56.287 -0.200 0.000 0.948 354 K CB -0.321 32.027 32.500 -0.252 0.000 0.728 354 K HN 0.029 nan 8.250 nan 0.000 0.448 355 V N 1.738 121.639 119.914 -0.023 0.000 2.358 355 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 355 V C 2.227 178.317 176.094 -0.006 0.000 1.047 355 V CA 1.508 63.813 62.300 0.008 0.000 1.035 355 V CB -0.374 31.475 31.823 0.042 0.000 0.658 355 V HN 0.292 nan 8.190 nan 0.000 0.452 356 K N 0.171 120.563 120.400 -0.015 0.000 2.044 356 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 356 K C 2.278 178.859 176.600 -0.033 0.000 1.049 356 K CA 1.652 57.926 56.287 -0.022 0.000 0.927 356 K CB -0.290 32.193 32.500 -0.029 0.000 0.713 356 K HN 0.370 nan 8.250 nan 0.000 0.443 357 R N 0.743 121.213 120.500 -0.049 0.000 2.293 357 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 357 R C 1.409 177.687 176.300 -0.037 0.000 1.091 357 R CA 0.647 56.718 56.100 -0.049 0.000 1.004 357 R CB 0.033 30.291 30.300 -0.070 0.000 0.865 357 R HN 0.157 nan 8.270 nan 0.000 0.469 358 E N -0.455 119.727 120.200 -0.031 0.000 2.481 358 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 358 E C 0.858 177.444 176.600 -0.024 0.000 1.047 358 E CA 0.554 56.939 56.400 -0.026 0.000 0.867 358 E CB 0.581 30.272 29.700 -0.016 0.000 0.858 358 E HN 0.472 nan 8.360 nan 0.000 0.513 359 G N 0.323 109.110 108.800 -0.023 0.000 2.215 359 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.198 359 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.198 359 G C -0.154 174.732 174.900 -0.022 0.000 1.047 359 G CA 0.111 45.199 45.100 -0.020 0.000 0.747 359 G HN 0.081 nan 8.290 nan 0.000 0.495 360 V N 0.236 120.138 119.914 -0.021 0.000 2.540 360 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 360 V C 0.348 176.432 176.094 -0.017 0.000 1.035 360 V CA -1.111 61.177 62.300 -0.019 0.000 0.873 360 V CB 1.940 33.756 31.823 -0.011 0.000 0.992 360 V HN 0.301 nan 8.190 nan 0.000 0.428 361 K N 3.626 124.012 120.400 -0.023 0.000 2.219 361 K HA 0.418 4.738 4.320 -0.000 0.000 0.280 361 K C -0.736 175.840 176.600 -0.039 0.000 1.104 361 K CA -0.262 56.006 56.287 -0.032 0.000 0.925 361 K CB 1.065 33.544 32.500 -0.035 0.000 1.261 361 K HN 0.444 nan 8.250 nan 0.000 0.445 362 V N 5.109 125.000 119.914 -0.037 0.000 2.432 362 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 362 V C 0.192 176.186 176.094 -0.168 0.000 1.043 362 V CA -0.317 61.954 62.300 -0.048 0.000 0.925 362 V CB 0.818 32.670 31.823 0.049 0.000 0.985 362 V HN 0.715 nan 8.190 nan 0.000 0.466 363 M N 8.394 127.797 119.600 -0.328 0.000 2.065 363 M HA 0.353 4.833 4.480 -0.000 0.000 0.308 363 M C -2.633 173.239 176.300 -0.713 0.000 0.939 363 M CA -1.552 53.521 55.300 -0.378 0.000 0.890 363 M CB 1.695 34.145 32.600 -0.250 0.000 1.383 363 M HN 0.378 nan 8.290 nan 0.000 0.381 364 P HA 0.235 nan 4.420 nan 0.000 0.277 364 P C -0.716 176.384 177.300 -0.333 0.000 1.271 364 P CA 0.065 62.723 63.100 -0.735 0.000 0.795 364 P CB 0.361 31.920 31.700 -0.234 0.000 1.101 365 N N -3.143 115.464 118.700 -0.156 0.000 2.725 365 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 365 N C -0.503 174.956 175.510 -0.085 0.000 1.103 365 N CA 0.566 53.575 53.050 -0.067 0.000 0.707 365 N CB -1.898 36.558 38.487 -0.051 0.000 1.043 365 N HN 0.605 nan 8.380 nan 0.000 0.553 366 A N 0.528 123.281 122.820 -0.113 0.000 2.258 366 A HA 0.728 5.048 4.320 -0.000 0.000 0.316 366 A C -0.136 177.424 177.584 -0.040 0.000 1.279 366 A CA -0.399 51.580 52.037 -0.096 0.000 0.876 366 A CB 0.624 19.530 19.000 -0.156 0.000 1.170 366 A HN 0.283 nan 8.150 nan 0.000 0.520 367 I N 3.112 123.664 120.570 -0.029 0.000 2.382 367 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 367 I C -0.288 175.819 176.117 -0.017 0.000 1.002 367 I CA -0.671 60.621 61.300 -0.013 0.000 1.135 367 I CB 2.043 40.037 38.000 -0.009 0.000 1.288 367 I HN 0.333 nan 8.210 nan 0.000 0.448 368 V N 7.055 126.962 119.914 -0.012 0.000 2.479 368 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 368 V C 1.159 177.246 176.094 -0.011 0.000 1.031 368 V CA 0.048 62.340 62.300 -0.014 0.000 1.038 368 V CB 0.951 32.768 31.823 -0.010 0.000 0.981 368 V HN 0.934 nan 8.190 nan 0.000 0.478 369 Q N 4.443 124.235 119.800 -0.013 0.000 2.204 369 Q HA 0.131 4.471 4.340 -0.000 0.000 0.198 369 Q C 0.660 176.654 176.000 -0.010 0.000 0.946 369 Q CA 0.794 56.590 55.803 -0.011 0.000 0.859 369 Q CB 0.465 29.195 28.738 -0.012 0.000 0.946 369 Q HN 0.768 nan 8.270 nan 0.000 0.474 370 S N -1.084 114.609 115.700 -0.012 0.000 2.567 370 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 370 S C -1.244 173.348 174.600 -0.013 0.000 1.152 370 S CA -0.848 57.346 58.200 -0.011 0.000 0.835 370 S CB 1.968 65.162 63.200 -0.010 0.000 1.115 370 S HN 0.089 nan 8.310 nan 0.000 0.459 371 V N 1.144 121.051 119.914 -0.012 0.000 2.638 371 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 371 V C 0.680 176.767 176.094 -0.012 0.000 1.052 371 V CA 0.229 62.520 62.300 -0.015 0.000 0.885 371 V CB 1.415 33.227 31.823 -0.019 0.000 0.999 371 V HN 1.381 nan 8.190 nan 0.000 0.424 372 G N 2.339 111.133 108.800 -0.011 0.000 2.818 372 G HA2 0.713 4.673 3.960 -0.000 0.000 0.286 372 G HA3 0.713 4.673 3.960 -0.000 0.000 0.286 372 G C -1.444 173.451 174.900 -0.008 0.000 1.364 372 G CA -0.710 44.385 45.100 -0.008 0.000 0.938 372 G HN 0.529 nan 8.290 nan 0.000 0.490 373 V N 0.145 120.057 119.914 -0.004 0.000 2.472 373 V HA 0.736 4.856 4.120 -0.000 0.000 0.290 373 V C 0.113 176.207 176.094 -0.001 0.000 1.037 373 V CA -0.465 61.834 62.300 -0.002 0.000 0.908 373 V CB 1.405 33.229 31.823 0.001 0.000 0.985 373 V HN 0.747 nan 8.190 nan 0.000 0.454 374 S N 2.535 118.235 115.700 -0.000 0.000 2.626 374 S HA 0.578 5.048 4.470 -0.000 0.000 0.275 374 S C 0.192 174.793 174.600 0.002 0.000 1.175 374 S CA 0.263 58.463 58.200 -0.000 0.000 0.982 374 S CB 0.980 64.179 63.200 -0.003 0.000 1.093 374 S HN 2.003 nan 8.310 nan 0.000 0.472 375 G N 2.835 111.636 108.800 0.002 0.000 2.314 375 G HA2 0.059 4.019 3.960 -0.000 0.000 0.292 375 G HA3 0.059 4.019 3.960 -0.000 0.000 0.292 375 G C 1.428 176.331 174.900 0.006 0.000 1.059 375 G CA 1.046 46.148 45.100 0.003 0.000 0.982 375 G HN 2.241 nan 8.290 nan 0.000 0.505 376 G N -1.399 107.405 108.800 0.007 0.000 2.328 376 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.256 376 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.256 376 G C 0.724 175.632 174.900 0.014 0.000 1.014 376 G CA 1.437 46.543 45.100 0.010 0.000 0.620 376 G HN 1.067 nan 8.290 nan 0.000 0.530 377 R N -0.537 119.970 120.500 0.012 0.000 2.700 377 R HA 0.760 5.100 4.340 -0.000 0.000 0.253 377 R C 0.360 176.664 176.300 0.008 0.000 1.091 377 R CA -0.924 55.184 56.100 0.014 0.000 1.104 377 R CB 0.808 31.115 30.300 0.012 0.000 1.202 377 R HN 0.187 nan 8.270 nan 0.000 0.532 378 L N 1.411 122.637 121.223 0.006 0.000 2.375 378 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 378 L C -0.371 176.495 176.870 -0.007 0.000 1.107 378 L CA -0.351 54.487 54.840 -0.004 0.000 0.806 378 L CB 0.681 42.731 42.059 -0.015 0.000 1.146 378 L HN 0.328 nan 8.230 nan 0.000 0.447 379 L N 4.001 125.218 121.223 -0.010 0.000 2.372 379 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 379 L C -0.826 176.035 176.870 -0.015 0.000 0.989 379 L CA -0.405 54.428 54.840 -0.012 0.000 0.841 379 L CB 1.501 43.554 42.059 -0.010 0.000 1.225 379 L HN 0.500 nan 8.230 nan 0.000 0.414 380 I N 4.801 125.360 120.570 -0.018 0.000 2.331 380 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 380 I C -0.206 175.898 176.117 -0.021 0.000 0.998 380 I CA -0.359 60.929 61.300 -0.021 0.000 1.267 380 I CB 1.144 39.130 38.000 -0.024 0.000 1.386 380 I HN 0.422 nan 8.210 nan 0.000 0.476 381 K N 7.354 127.742 120.400 -0.020 0.000 2.293 381 K HA 0.574 4.894 4.320 -0.000 0.000 0.267 381 K C -0.952 175.635 176.600 -0.022 0.000 1.010 381 K CA -0.553 55.722 56.287 -0.020 0.000 0.875 381 K CB 1.565 34.055 32.500 -0.016 0.000 1.106 381 K HN 0.470 nan 8.250 nan 0.000 0.450 382 L N 2.595 123.802 121.223 -0.026 0.000 2.379 382 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 382 L C 1.774 178.630 176.870 -0.025 0.000 1.084 382 L CA -0.518 54.305 54.840 -0.029 0.000 0.802 382 L CB 0.839 42.874 42.059 -0.041 0.000 1.175 382 L HN 0.670 nan 8.230 nan 0.000 0.448 383 K N 1.195 121.582 120.400 -0.023 0.000 2.026 383 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 383 K C 1.306 177.894 176.600 -0.021 0.000 1.048 383 K CA 2.227 58.502 56.287 -0.019 0.000 0.929 383 K CB 0.010 32.501 32.500 -0.016 0.000 0.713 383 K HN 0.887 nan 8.250 nan 0.000 0.439 384 D N -1.837 118.548 120.400 -0.025 0.000 2.350 384 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 384 D C 1.151 177.436 176.300 -0.026 0.000 0.968 384 D CA 1.199 55.183 54.000 -0.026 0.000 0.894 384 D CB 0.151 40.931 40.800 -0.033 0.000 0.909 384 D HN 0.468 nan 8.370 nan 0.000 0.520 385 G N -0.510 108.274 108.800 -0.026 0.000 2.307 385 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.210 385 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.210 385 G C 0.418 175.302 174.900 -0.027 0.000 1.005 385 G CA -0.234 44.852 45.100 -0.024 0.000 0.634 385 G HN 0.415 nan 8.290 nan 0.000 0.496 386 R N 0.917 121.397 120.500 -0.033 0.000 2.817 386 R HA 0.515 4.855 4.340 -0.000 0.000 0.264 386 R C 0.179 176.458 176.300 -0.034 0.000 1.009 386 R CA 0.732 56.809 56.100 -0.037 0.000 1.133 386 R CB 0.270 30.540 30.300 -0.050 0.000 1.013 386 R HN 0.282 nan 8.270 nan 0.000 0.453 387 K N 0.728 121.108 120.400 -0.033 0.000 2.513 387 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 387 K C -1.512 175.070 176.600 -0.029 0.000 0.939 387 K CA -0.723 55.547 56.287 -0.028 0.000 0.793 387 K CB 2.589 35.075 32.500 -0.022 0.000 1.241 387 K HN 0.156 nan 8.250 nan 0.000 0.431 388 V N 2.915 122.812 119.914 -0.028 0.000 2.409 388 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 388 V C -0.338 175.745 176.094 -0.018 0.000 1.020 388 V CA -0.781 61.504 62.300 -0.026 0.000 0.848 388 V CB 1.406 33.210 31.823 -0.031 0.000 0.990 388 V HN 0.805 nan 8.190 nan 0.000 0.430 389 E N 2.756 122.948 120.200 -0.014 0.000 2.191 389 E HA 0.764 5.114 4.350 -0.000 0.000 0.278 389 E C -0.636 175.962 176.600 -0.002 0.000 0.972 389 E CA -0.590 55.805 56.400 -0.008 0.000 0.804 389 E CB 2.319 32.016 29.700 -0.006 0.000 1.110 389 E HN 0.500 nan 8.360 nan 0.000 0.394 390 T N 0.957 115.514 114.554 0.004 0.000 2.840 390 T HA 0.131 4.481 4.350 -0.000 0.000 0.317 390 T C -0.599 174.119 174.700 0.031 0.000 1.401 390 T CA -0.614 61.496 62.100 0.017 0.000 1.028 390 T CB 1.635 70.512 68.868 0.014 0.000 1.317 390 T HN 0.531 nan 8.240 nan 0.000 0.495 391 D N 0.397 120.832 120.400 0.058 0.000 2.305 391 D HA 0.088 4.728 4.640 -0.000 0.000 0.206 391 D C 0.187 176.571 176.300 0.140 0.000 0.974 391 D CA 0.886 54.934 54.000 0.080 0.000 0.871 391 D CB 0.329 41.175 40.800 0.077 0.000 0.947 391 D HN 0.540 nan 8.370 nan 0.000 0.516 392 H N -0.680 118.400 119.070 0.016 0.000 3.026 392 H HA 0.389 4.945 4.556 -0.000 0.000 0.352 392 H C -1.360 173.982 175.328 0.023 0.000 1.090 392 H CA -0.471 55.592 56.048 0.025 0.000 1.268 392 H CB 1.123 30.906 29.762 0.035 0.000 1.816 392 H HN -0.245 nan 8.280 nan 0.000 0.518 393 I N 5.274 125.658 120.570 -0.310 0.000 2.359 393 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 393 I C -0.460 175.550 176.117 -0.180 0.000 0.987 393 I CA -1.032 60.170 61.300 -0.164 0.000 1.225 393 I CB 1.694 39.620 38.000 -0.124 0.000 1.366 393 I HN 0.272 nan 8.210 nan 0.000 0.466 394 V N 4.292 124.214 119.914 0.013 0.000 2.370 394 V HA 0.305 4.425 4.120 -0.000 0.000 0.283 394 V C 0.315 176.439 176.094 0.051 0.000 1.023 394 V CA -0.618 61.733 62.300 0.086 0.000 0.857 394 V CB 1.365 33.270 31.823 0.136 0.000 0.985 394 V HN 0.835 nan 8.190 nan 0.000 0.443 395 T N 1.809 116.398 114.554 0.058 0.000 2.753 395 T HA 0.692 5.042 4.350 -0.000 0.000 0.297 395 T C -0.005 174.738 174.700 0.072 0.000 0.981 395 T CA -0.265 61.864 62.100 0.049 0.000 0.956 395 T CB 1.267 70.154 68.868 0.031 0.000 0.936 395 T HN 0.896 nan 8.240 nan 0.000 0.463 396 A N 3.811 126.667 122.820 0.060 0.000 2.923 396 A HA 0.561 4.881 4.320 -0.000 0.000 0.343 396 A C 0.711 178.320 177.584 0.043 0.000 1.199 396 A CA -0.793 51.281 52.037 0.061 0.000 0.878 396 A CB -0.184 18.842 19.000 0.043 0.000 1.104 396 A HN 1.483 nan 8.150 nan 0.000 0.483 397 V N -0.535 119.403 119.914 0.041 0.000 2.933 397 V HA 0.659 4.779 4.120 -0.000 0.000 0.374 397 V C 0.553 176.659 176.094 0.021 0.000 1.321 397 V CA 0.125 62.443 62.300 0.030 0.000 1.290 397 V CB -1.132 30.708 31.823 0.029 0.000 1.346 397 V HN 1.967 nan 8.190 nan 0.000 0.560 398 G N 0.607 109.420 108.800 0.022 0.000 2.710 398 G HA2 0.057 4.017 3.960 -0.000 0.000 0.668 398 G HA3 0.057 4.017 3.960 -0.000 0.000 0.668 398 G C -1.425 173.485 174.900 0.017 0.000 1.320 398 G CA -0.182 44.927 45.100 0.014 0.000 0.860 398 G HN 0.896 nan 8.290 nan 0.000 0.538 399 L N -0.344 120.884 121.223 0.008 0.000 2.386 399 L HA 0.818 5.158 4.340 -0.000 0.000 0.271 399 L C -0.242 176.633 176.870 0.009 0.000 0.993 399 L CA -0.918 53.928 54.840 0.011 0.000 0.819 399 L CB 1.954 44.013 42.059 0.000 0.000 1.294 399 L HN 0.794 nan 8.230 nan 0.000 0.414 400 E N 6.227 126.434 120.200 0.012 0.000 2.081 400 E HA 0.392 4.742 4.350 -0.000 0.000 0.281 400 E C -2.443 174.162 176.600 0.009 0.000 0.986 400 E CA -2.424 53.978 56.400 0.004 0.000 0.796 400 E CB 0.834 30.534 29.700 0.001 0.000 1.085 400 E HN 0.211 nan 8.360 nan 0.000 0.398 401 P HA -0.067 nan 4.420 nan 0.000 0.262 401 P C -0.813 176.490 177.300 0.005 0.000 1.182 401 P CA 0.339 63.453 63.100 0.023 0.000 0.761 401 P CB 0.273 31.981 31.700 0.014 0.000 0.795 402 N N 1.826 120.564 118.700 0.063 0.000 2.549 402 N HA 0.114 4.854 4.740 -0.000 0.000 0.267 402 N C 0.915 176.486 175.510 0.101 0.000 1.182 402 N CA -0.424 52.670 53.050 0.074 0.000 1.019 402 N CB 0.076 38.625 38.487 0.104 0.000 1.380 402 N HN 0.275 nan 8.380 nan 0.000 0.505 403 V N -0.860 118.998 119.914 -0.092 0.000 3.271 403 V HA 0.195 4.315 4.120 -0.000 0.000 0.327 403 V C 1.334 177.353 176.094 -0.124 0.000 1.389 403 V CA -0.137 61.922 62.300 -0.400 0.000 1.156 403 V CB 0.155 31.515 31.823 -0.772 0.000 1.103 403 V HN 0.384 nan 8.190 nan 0.000 0.453 404 E N 1.369 121.580 120.200 0.019 0.000 2.130 404 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 404 E C 1.944 178.584 176.600 0.067 0.000 0.998 404 E CA 1.614 58.032 56.400 0.030 0.000 0.806 404 E CB -0.133 29.594 29.700 0.044 0.000 0.738 404 E HN 0.652 nan 8.360 nan 0.000 0.459 405 L N 0.363 121.685 121.223 0.166 0.000 2.362 405 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 405 L C 2.440 179.426 176.870 0.192 0.000 1.134 405 L CA 0.507 55.446 54.840 0.165 0.000 0.807 405 L CB -0.465 41.704 42.059 0.183 0.000 0.927 405 L HN 0.045 nan 8.230 nan 0.000 0.447 406 A N 0.704 123.665 122.820 0.235 0.000 1.933 406 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 406 A C 2.346 179.964 177.584 0.058 0.000 1.175 406 A CA 2.049 54.195 52.037 0.182 0.000 0.628 406 A CB -0.309 18.665 19.000 -0.043 0.000 0.814 406 A HN 0.328 nan 8.150 nan 0.000 0.444 407 K N -0.034 120.372 120.400 0.009 0.000 1.973 407 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 407 K C 2.111 178.693 176.600 -0.030 0.000 1.047 407 K CA 2.526 58.806 56.287 -0.012 0.000 0.937 407 K CB -0.723 31.767 32.500 -0.016 0.000 0.721 407 K HN 0.510 nan 8.250 nan 0.000 0.440 408 T N -2.476 112.029 114.554 -0.082 0.000 2.881 408 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 408 T C 2.020 176.620 174.700 -0.166 0.000 1.068 408 T CA 1.008 62.987 62.100 -0.201 0.000 1.131 408 T CB -0.730 67.817 68.868 -0.535 0.000 0.871 408 T HN 0.350 nan 8.240 nan 0.000 0.479 409 G N 0.847 109.602 108.800 -0.075 0.000 2.650 409 G HA2 0.351 4.311 3.960 -0.000 0.000 0.214 409 G HA3 0.351 4.311 3.960 -0.000 0.000 0.214 409 G C 1.292 176.210 174.900 0.031 0.000 1.136 409 G CA 0.100 45.201 45.100 0.001 0.000 0.789 409 G HN 1.142 nan 8.290 nan 0.000 0.536 410 G N -0.235 108.579 108.800 0.023 0.000 2.283 410 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 410 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 410 G C 0.244 175.174 174.900 0.049 0.000 1.029 410 G CA 0.402 45.520 45.100 0.029 0.000 0.840 410 G HN 0.510 nan 8.290 nan 0.000 0.505 411 L N -0.232 121.043 121.223 0.086 0.000 2.312 411 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 411 L C 0.922 177.853 176.870 0.102 0.000 1.070 411 L CA -0.766 54.153 54.840 0.132 0.000 0.805 411 L CB 1.391 43.619 42.059 0.281 0.000 1.174 411 L HN 0.327 nan 8.230 nan 0.000 0.434 412 E N 4.259 124.511 120.200 0.086 0.000 2.376 412 E HA 0.145 4.495 4.350 -0.000 0.000 0.266 412 E C -0.586 176.043 176.600 0.048 0.000 1.009 412 E CA -0.501 55.930 56.400 0.052 0.000 0.902 412 E CB 0.776 30.504 29.700 0.047 0.000 0.972 412 E HN 0.409 nan 8.360 nan 0.000 0.439 413 I N 1.337 121.899 120.570 -0.013 0.000 2.707 413 I HA 0.410 4.580 4.170 -0.000 0.000 0.309 413 I C -0.194 175.923 176.117 0.000 0.000 1.001 413 I CA -0.752 60.515 61.300 -0.055 0.000 1.129 413 I CB 1.605 39.511 38.000 -0.157 0.000 1.308 413 I HN 0.511 nan 8.210 nan 0.000 0.466 414 D N 3.331 123.749 120.400 0.029 0.000 2.295 414 D HA 0.102 4.742 4.640 -0.000 0.000 0.248 414 D C 1.086 177.407 176.300 0.035 0.000 1.154 414 D CA -0.032 54.014 54.000 0.077 0.000 0.857 414 D CB 1.498 42.405 40.800 0.178 0.000 1.117 414 D HN 0.701 nan 8.370 nan 0.000 0.468 415 S N 2.612 118.319 115.700 0.012 0.000 2.489 415 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 415 S C 0.967 175.530 174.600 -0.061 0.000 0.995 415 S CA 0.425 58.610 58.200 -0.025 0.000 0.934 415 S CB 0.352 63.536 63.200 -0.026 0.000 0.771 415 S HN 0.467 nan 8.310 nan 0.000 0.522 416 D N 0.810 121.164 120.400 -0.076 0.000 2.197 416 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 416 D C 0.959 177.014 176.300 -0.407 0.000 0.963 416 D CA 0.919 54.752 54.000 -0.278 0.000 0.864 416 D CB -0.200 40.359 40.800 -0.402 0.000 1.009 416 D HN 0.507 nan 8.370 nan 0.000 0.479 417 F N 0.587 120.517 119.950 -0.033 0.000 2.721 417 F HA 0.311 4.838 4.527 -0.000 0.000 0.301 417 F C 1.515 177.294 175.800 -0.035 0.000 1.096 417 F CA 0.210 58.187 58.000 -0.038 0.000 1.308 417 F CB 0.343 39.312 39.000 -0.052 0.000 1.086 417 F HN -0.076 nan 8.300 nan 0.000 0.587 418 G N 0.430 109.283 108.800 0.088 0.000 2.888 418 G HA2 0.292 4.252 3.960 -0.000 0.000 0.441 418 G HA3 0.292 4.252 3.960 -0.000 0.000 0.441 418 G C 0.209 175.139 174.900 0.050 0.000 1.461 418 G CA -0.324 44.794 45.100 0.030 0.000 0.897 418 G HN 1.239 nan 8.290 nan 0.000 0.547 419 G N -1.787 106.991 108.800 -0.037 0.000 2.712 419 G HA2 0.308 4.268 3.960 -0.000 0.000 0.683 419 G HA3 0.308 4.268 3.960 -0.000 0.000 0.683 419 G C -0.202 174.660 174.900 -0.063 0.000 1.320 419 G CA 0.034 45.121 45.100 -0.022 0.000 0.847 419 G HN 1.718 nan 8.290 nan 0.000 0.553 420 F N 0.644 120.630 119.950 0.060 0.000 2.504 420 F HA 0.448 4.975 4.527 -0.000 0.000 0.369 420 F C 1.560 177.397 175.800 0.061 0.000 1.082 420 F CA 0.045 58.075 58.000 0.049 0.000 1.216 420 F CB 0.947 39.971 39.000 0.041 0.000 1.108 420 F HN 0.493 nan 8.300 nan 0.000 0.554 421 R N 3.487 124.108 120.500 0.202 0.000 2.296 421 R HA 0.450 4.790 4.340 -0.000 0.000 0.323 421 R C -0.912 175.470 176.300 0.137 0.000 1.067 421 R CA -0.286 55.899 56.100 0.141 0.000 0.946 421 R CB 0.321 30.678 30.300 0.095 0.000 0.991 421 R HN 0.625 nan 8.270 nan 0.000 0.448 422 V N 1.378 121.378 119.914 0.142 0.000 3.074 422 V HA 0.523 4.643 4.120 -0.000 0.000 0.314 422 V C -0.230 175.953 176.094 0.148 0.000 1.117 422 V CA -1.139 61.235 62.300 0.123 0.000 1.014 422 V CB 1.920 33.830 31.823 0.144 0.000 1.057 422 V HN 0.962 nan 8.190 nan 0.000 0.438 423 N N 1.381 120.160 118.700 0.131 0.000 2.514 423 N HA 0.512 5.252 4.740 -0.000 0.000 0.299 423 N C 1.197 176.884 175.510 0.296 0.000 1.292 423 N CA -0.268 52.887 53.050 0.176 0.000 0.963 423 N CB 1.442 39.990 38.487 0.102 0.000 1.124 423 N HN 0.949 nan 8.380 nan 0.000 0.580 424 A N -0.495 122.536 122.820 0.351 0.000 2.076 424 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 424 A C 1.384 179.170 177.584 0.336 0.000 1.160 424 A CA 1.242 53.527 52.037 0.413 0.000 0.653 424 A CB -0.691 18.560 19.000 0.417 0.000 0.801 424 A HN 0.802 nan 8.150 nan 0.000 0.455 425 E N -1.116 119.247 120.200 0.272 0.000 2.463 425 E HA 0.304 4.654 4.350 -0.000 0.000 0.193 425 E C -0.387 176.408 176.600 0.326 0.000 1.041 425 E CA -0.352 56.209 56.400 0.268 0.000 0.879 425 E CB 0.399 30.254 29.700 0.259 0.000 0.997 425 E HN 0.212 nan 8.360 nan 0.000 0.478 426 L N 0.157 121.547 121.223 0.278 0.000 4.613 426 L HA -0.234 4.106 4.340 -0.000 0.000 0.409 426 L C 0.077 177.085 176.870 0.229 0.000 1.100 426 L CA 1.121 56.127 54.840 0.278 0.000 1.029 426 L CB -2.322 39.896 42.059 0.266 0.000 2.137 426 L HN 0.289 nan 8.230 nan 0.000 0.713 427 Q N -0.918 118.900 119.800 0.030 0.000 2.256 427 Q HA 0.637 4.977 4.340 -0.000 0.000 0.254 427 Q C 1.065 176.917 176.000 -0.248 0.000 0.916 427 Q CA 0.489 56.037 55.803 -0.425 0.000 0.932 427 Q CB 1.546 29.965 28.738 -0.533 0.000 1.207 427 Q HN 0.280 nan 8.270 nan 0.000 0.426 428 A N 4.746 127.384 122.820 -0.304 0.000 1.887 428 A HA 0.250 4.570 4.320 -0.000 0.000 0.210 428 A C 0.463 177.949 177.584 -0.164 0.000 1.221 428 A CA 0.611 52.560 52.037 -0.148 0.000 0.635 428 A CB 0.418 19.352 19.000 -0.110 0.000 0.881 428 A HN 0.631 nan 8.150 nan 0.000 0.456 429 R N -2.265 118.083 120.500 -0.253 0.000 2.831 429 R HA 0.455 4.795 4.340 -0.000 0.000 0.266 429 R C 1.066 177.183 176.300 -0.306 0.000 1.051 429 R CA 0.006 55.992 56.100 -0.190 0.000 0.943 429 R CB 0.545 30.786 30.300 -0.098 0.000 1.228 429 R HN 0.252 nan 8.270 nan 0.000 0.467 430 S N 1.160 116.744 115.700 -0.193 0.000 2.381 430 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 430 S C 0.903 175.343 174.600 -0.266 0.000 1.052 430 S CA 1.820 59.910 58.200 -0.184 0.000 1.068 430 S CB -0.119 63.045 63.200 -0.060 0.000 0.918 430 S HN 0.434 nan 8.310 nan 0.000 0.448 431 N N 0.158 118.776 118.700 -0.136 0.000 2.282 431 N HA 0.361 5.101 4.740 -0.000 0.000 0.240 431 N C -0.832 174.747 175.510 0.115 0.000 1.182 431 N CA 0.108 53.216 53.050 0.097 0.000 0.874 431 N CB 0.697 39.371 38.487 0.313 0.000 1.126 431 N HN 0.338 nan 8.380 nan 0.000 0.516 432 I N 0.273 120.668 120.570 -0.291 0.000 2.478 432 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 432 I C -0.548 175.343 176.117 -0.377 0.000 1.042 432 I CA -0.627 60.581 61.300 -0.154 0.000 1.067 432 I CB 1.854 39.768 38.000 -0.143 0.000 1.233 432 I HN -0.180 nan 8.210 nan 0.000 0.431 433 W N 5.138 126.384 121.300 -0.090 0.000 2.655 433 W HA 0.759 5.419 4.660 0.000 0.000 0.358 433 W C -0.897 175.542 176.519 -0.133 0.000 1.100 433 W CA -0.868 56.435 57.345 -0.070 0.000 1.195 433 W CB 2.100 31.534 29.460 -0.044 0.000 1.403 433 W HN 0.023 nan 8.180 nan 0.000 0.589 434 V N 1.007 121.008 119.914 0.145 0.000 2.709 434 V HA 0.766 4.886 4.120 -0.000 0.000 0.308 434 V C -0.198 175.957 176.094 0.102 0.000 1.062 434 V CA -0.845 61.478 62.300 0.039 0.000 0.901 434 V CB 1.081 32.909 31.823 0.008 0.000 1.003 434 V HN 0.628 nan 8.190 nan 0.000 0.425 435 A N 2.486 125.340 122.820 0.056 0.000 2.485 435 A HA 1.055 5.375 4.320 -0.000 0.000 0.292 435 A C 0.357 177.968 177.584 0.044 0.000 1.147 435 A CA -0.021 52.028 52.037 0.020 0.000 0.750 435 A CB 1.540 20.514 19.000 -0.044 0.000 1.331 435 A HN 2.362 nan 8.150 nan 0.000 0.419 436 G N 0.322 109.143 108.800 0.035 0.000 2.553 436 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.242 436 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.242 436 G C 0.138 175.138 174.900 0.166 0.000 1.277 436 G CA 0.632 45.786 45.100 0.089 0.000 0.910 436 G HN 0.804 nan 8.290 nan 0.000 0.576 437 D N 0.532 121.000 120.400 0.114 0.000 2.263 437 D HA 0.146 4.786 4.640 -0.000 0.000 0.208 437 D C 2.466 178.841 176.300 0.124 0.000 0.971 437 D CA 1.979 56.033 54.000 0.090 0.000 0.867 437 D CB -0.434 40.389 40.800 0.039 0.000 0.929 437 D HN 0.939 nan 8.370 nan 0.000 0.492 438 A N -0.058 122.860 122.820 0.163 0.000 2.238 438 A HA 0.441 4.761 4.320 -0.000 0.000 0.210 438 A C 1.162 178.930 177.584 0.306 0.000 1.179 438 A CA 0.288 52.468 52.037 0.238 0.000 0.827 438 A CB 0.113 19.308 19.000 0.326 0.000 0.856 438 A HN 0.146 nan 8.150 nan 0.000 0.488 439 A N -0.295 122.682 122.820 0.261 0.000 2.269 439 A HA 0.446 4.766 4.320 -0.000 0.000 0.302 439 A C 0.007 177.777 177.584 0.310 0.000 1.266 439 A CA -0.281 51.929 52.037 0.288 0.000 0.894 439 A CB -0.420 18.731 19.000 0.251 0.000 1.147 439 A HN 0.644 nan 8.150 nan 0.000 0.537 440 C N 5.919 125.364 119.300 0.242 0.000 2.256 440 C HA 0.745 5.205 4.460 -0.000 0.000 0.333 440 C C -0.199 174.865 174.990 0.122 0.000 1.183 440 C CA -0.939 58.149 59.018 0.117 0.000 1.692 440 C CB -2.302 25.496 27.740 0.096 0.000 2.274 440 C HN 0.710 nan 8.230 nan 0.000 0.509 441 F N 4.351 124.266 119.950 -0.059 0.000 2.575 441 F HA 0.599 5.126 4.527 -0.000 0.000 0.330 441 F C -0.959 174.833 175.800 -0.014 0.000 1.056 441 F CA -1.592 56.403 58.000 -0.008 0.000 0.964 441 F CB 0.793 39.787 39.000 -0.010 0.000 1.258 441 F HN 0.573 nan 8.300 nan 0.000 0.484 442 Y N 1.849 122.165 120.300 0.025 0.000 2.327 442 Y HA 0.258 4.808 4.550 0.000 0.000 0.336 442 Y C -0.445 175.526 175.900 0.120 0.000 1.035 442 Y CA -0.570 57.496 58.100 -0.056 0.000 1.165 442 Y CB 0.595 39.075 38.460 0.034 0.000 1.181 442 Y HN 0.719 nan 8.280 nan 0.000 0.494 443 D N 6.433 126.505 120.400 -0.547 0.000 2.317 443 D HA 0.125 4.765 4.640 -0.000 0.000 0.234 443 D C 0.951 176.893 176.300 -0.598 0.000 1.112 443 D CA 0.002 53.869 54.000 -0.221 0.000 0.840 443 D CB 1.007 41.726 40.800 -0.136 0.000 1.078 443 D HN 0.816 nan 8.370 nan 0.000 0.486 444 I N 3.319 123.760 120.570 -0.214 0.000 2.248 444 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 444 I C 2.266 178.354 176.117 -0.049 0.000 1.107 444 I CA 1.215 62.473 61.300 -0.070 0.000 1.373 444 I CB 0.077 38.252 38.000 0.291 0.000 1.055 444 I HN 0.338 nan 8.210 nan 0.000 0.418 445 K N 0.086 120.460 120.400 -0.042 0.000 2.166 445 K HA 0.090 4.410 4.320 -0.000 0.000 0.201 445 K C 1.760 178.318 176.600 -0.069 0.000 1.052 445 K CA 0.958 57.217 56.287 -0.048 0.000 0.969 445 K CB 0.184 32.602 32.500 -0.136 0.000 0.761 445 K HN 0.280 nan 8.250 nan 0.000 0.459 446 L N -0.558 120.594 121.223 -0.118 0.000 2.664 446 L HA 0.253 4.593 4.340 -0.000 0.000 0.233 446 L C 0.789 177.558 176.870 -0.170 0.000 1.113 446 L CA -0.110 54.668 54.840 -0.104 0.000 0.896 446 L CB 0.522 42.542 42.059 -0.065 0.000 1.163 446 L HN 0.286 nan 8.230 nan 0.000 0.497 447 G N 1.155 109.748 108.800 -0.345 0.000 2.610 447 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.304 447 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.304 447 G C -0.527 174.104 174.900 -0.448 0.000 1.309 447 G CA -0.622 44.282 45.100 -0.326 0.000 0.906 447 G HN 0.203 nan 8.290 nan 0.000 0.521 448 R N 0.719 121.120 120.500 -0.166 0.000 2.491 448 R HA 0.584 4.924 4.340 -0.000 0.000 0.283 448 R C 1.041 176.690 176.300 -1.085 0.000 1.072 448 R CA 0.567 56.435 56.100 -0.387 0.000 1.048 448 R CB 0.212 30.433 30.300 -0.131 0.000 0.983 448 R HN 0.874 nan 8.270 nan 0.000 0.450 449 R N 2.378 122.072 120.500 -1.343 0.000 2.762 449 R HA 0.484 4.824 4.340 -0.000 0.000 0.271 449 R C -1.438 174.223 176.300 -1.064 0.000 1.038 449 R CA -1.209 54.016 56.100 -1.457 0.000 0.906 449 R CB 1.274 30.987 30.300 -0.978 0.000 1.259 449 R HN 0.539 nan 8.270 nan 0.000 0.457 450 R N 0.868 121.064 120.500 -0.507 0.000 2.621 450 R HA 0.597 4.937 4.340 -0.000 0.000 0.284 450 R C -1.758 174.508 176.300 -0.057 0.000 0.998 450 R CA -0.719 55.319 56.100 -0.103 0.000 0.895 450 R CB 2.672 33.001 30.300 0.048 0.000 1.195 450 R HN 0.443 nan 8.270 nan 0.000 0.450 451 V N 3.007 122.881 119.914 -0.066 0.000 2.709 451 V HA 0.366 4.486 4.120 -0.000 0.000 0.308 451 V C -0.814 175.159 176.094 -0.202 0.000 1.062 451 V CA -0.766 61.376 62.300 -0.263 0.000 0.901 451 V CB 2.066 33.438 31.823 -0.752 0.000 1.003 451 V HN 0.831 nan 8.190 nan 0.000 0.425 452 E N 4.036 124.059 120.200 -0.296 0.000 2.916 452 E HA 0.462 4.812 4.350 -0.000 0.000 0.217 452 E C -1.201 174.969 176.600 -0.717 0.000 1.100 452 E CA -0.436 55.757 56.400 -0.345 0.000 0.891 452 E CB 0.643 30.159 29.700 -0.307 0.000 1.311 452 E HN 0.641 nan 8.360 nan 0.000 0.421 453 H N -0.476 118.543 119.070 -0.084 0.000 2.930 453 H HA 0.071 4.627 4.556 -0.000 0.000 0.371 453 H C 0.393 175.762 175.328 0.069 0.000 1.169 453 H CA -0.662 55.316 56.048 -0.117 0.000 1.157 453 H CB 1.649 31.340 29.762 -0.119 0.000 1.789 453 H HN 0.433 nan 8.280 nan 0.000 0.547 454 H N 1.961 121.101 119.070 0.116 0.000 2.290 454 H HA -0.170 4.386 4.556 0.000 0.000 0.298 454 H C 1.432 176.923 175.328 0.272 0.000 1.087 454 H CA 2.745 58.906 56.048 0.188 0.000 1.291 454 H CB 0.297 30.200 29.762 0.235 0.000 1.369 454 H HN 0.679 nan 8.280 nan 0.000 0.492 455 D N -1.231 119.430 120.400 0.435 0.000 2.178 455 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 455 D C 2.201 178.627 176.300 0.209 0.000 0.974 455 D CA 1.122 55.313 54.000 0.319 0.000 0.841 455 D CB -0.307 40.750 40.800 0.429 0.000 0.953 455 D HN 0.553 nan 8.370 nan 0.000 0.478 456 H N -0.434 118.745 119.070 0.181 0.000 2.357 456 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 456 H C 1.893 177.240 175.328 0.031 0.000 1.082 456 H CA 1.446 57.570 56.048 0.127 0.000 1.342 456 H CB 0.061 29.919 29.762 0.159 0.000 1.389 456 H HN 0.231 nan 8.280 nan 0.000 0.511 457 A N 0.490 123.338 122.820 0.047 0.000 1.902 457 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 457 A C 2.809 180.306 177.584 -0.146 0.000 1.181 457 A CA 1.622 53.624 52.037 -0.058 0.000 0.623 457 A CB -0.904 18.076 19.000 -0.032 0.000 0.818 457 A HN 0.287 nan 8.150 nan 0.000 0.443 458 V N -0.603 119.209 119.914 -0.169 0.000 2.261 458 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 458 V C 2.588 178.601 176.094 -0.134 0.000 1.047 458 V CA 2.043 64.241 62.300 -0.171 0.000 1.015 458 V CB -0.772 30.959 31.823 -0.153 0.000 0.642 458 V HN 0.367 nan 8.190 nan 0.000 0.446 459 V N 0.859 120.709 119.914 -0.107 0.000 2.295 459 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 459 V C 2.737 178.724 176.094 -0.178 0.000 1.049 459 V CA 2.423 64.660 62.300 -0.104 0.000 1.024 459 V CB -0.709 31.100 31.823 -0.024 0.000 0.648 459 V HN 0.767 nan 8.190 nan 0.000 0.447 460 S N 0.522 116.018 115.700 -0.340 0.000 2.387 460 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 460 S C 2.099 176.571 174.600 -0.213 0.000 1.026 460 S CA 1.264 59.249 58.200 -0.358 0.000 0.972 460 S CB -0.739 62.074 63.200 -0.644 0.000 0.814 460 S HN 0.517 nan 8.310 nan 0.000 0.477 461 G N 2.059 110.743 108.800 -0.193 0.000 2.421 461 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 461 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 461 G C 1.559 176.350 174.900 -0.182 0.000 1.171 461 G CA 0.729 45.731 45.100 -0.163 0.000 0.775 461 G HN 0.552 nan 8.290 nan 0.000 0.543 462 R N -0.190 120.205 120.500 -0.175 0.000 2.080 462 R HA 0.026 4.366 4.340 -0.000 0.000 0.236 462 R C 2.494 178.698 176.300 -0.159 0.000 1.137 462 R CA 1.326 57.325 56.100 -0.168 0.000 0.943 462 R CB -0.510 29.711 30.300 -0.133 0.000 0.846 462 R HN 0.361 nan 8.270 nan 0.000 0.431 463 L N 0.348 121.492 121.223 -0.132 0.000 2.012 463 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 463 L C 2.441 179.226 176.870 -0.142 0.000 1.073 463 L CA 1.888 56.666 54.840 -0.102 0.000 0.748 463 L CB -0.640 41.385 42.059 -0.056 0.000 0.891 463 L HN 0.426 nan 8.230 nan 0.000 0.431 464 A N -0.388 122.335 122.820 -0.161 0.000 1.933 464 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 464 A C 2.269 179.608 177.584 -0.410 0.000 1.175 464 A CA 1.581 53.474 52.037 -0.239 0.000 0.628 464 A CB -1.129 17.798 19.000 -0.122 0.000 0.814 464 A HN 0.536 nan 8.150 nan 0.000 0.444 465 G N -0.426 108.187 108.800 -0.313 0.000 2.402 465 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 465 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 465 G C 1.407 176.106 174.900 -0.335 0.000 1.162 465 G CA 0.926 45.816 45.100 -0.349 0.000 0.777 465 G HN 0.651 nan 8.290 nan 0.000 0.539 466 E N 0.576 120.623 120.200 -0.255 0.000 2.058 466 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 466 E C 2.334 178.808 176.600 -0.210 0.000 0.997 466 E CA 1.131 57.414 56.400 -0.195 0.000 0.801 466 E CB -0.230 29.393 29.700 -0.128 0.000 0.746 466 E HN 0.540 nan 8.360 nan 0.000 0.450 467 N N 0.132 118.672 118.700 -0.267 0.000 2.331 467 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 467 N C 1.774 176.950 175.510 -0.557 0.000 1.019 467 N CA 0.593 53.486 53.050 -0.263 0.000 0.881 467 N CB -0.003 38.423 38.487 -0.102 0.000 0.972 467 N HN 0.099 nan 8.380 nan 0.000 0.435 468 M N 0.110 119.159 119.600 -0.919 0.000 2.374 468 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 468 M C 1.165 177.317 176.300 -0.247 0.000 1.067 468 M CA 1.059 55.798 55.300 -0.935 0.000 1.103 468 M CB -0.065 32.141 32.600 -0.656 0.000 1.402 468 M HN 0.185 nan 8.290 nan 0.000 0.444 469 T N -3.518 110.925 114.554 -0.185 0.000 3.243 469 T HA 0.496 4.846 4.350 -0.000 0.000 0.264 469 T C 1.039 175.714 174.700 -0.042 0.000 1.000 469 T CA 0.163 62.238 62.100 -0.042 0.000 0.901 469 T CB 0.207 69.016 68.868 -0.098 0.000 1.083 469 T HN 0.542 nan 8.240 nan 0.000 0.559 470 G N 0.667 109.439 108.800 -0.048 0.000 2.141 470 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 470 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 470 G C 1.105 176.014 174.900 0.014 0.000 0.982 470 G CA -0.092 45.020 45.100 0.020 0.000 0.662 470 G HN 1.042 nan 8.290 nan 0.000 0.527 471 A N 0.199 123.007 122.820 -0.020 0.000 2.070 471 A HA 0.511 4.831 4.320 -0.000 0.000 0.220 471 A C 2.508 180.105 177.584 0.022 0.000 1.159 471 A CA 2.169 54.199 52.037 -0.010 0.000 0.656 471 A CB -0.651 18.328 19.000 -0.034 0.000 0.800 471 A HN 2.524 nan 8.150 nan 0.000 0.453 472 A N -1.341 121.518 122.820 0.064 0.000 2.704 472 A HA -0.224 4.096 4.320 -0.000 0.000 0.299 472 A C 0.299 177.924 177.584 0.068 0.000 1.507 472 A CA 1.612 53.706 52.037 0.095 0.000 0.776 472 A CB -2.086 16.961 19.000 0.078 0.000 1.027 472 A HN 0.591 nan 8.150 nan 0.000 0.475 473 K N 0.532 120.970 120.400 0.063 0.000 2.183 473 K HA 0.490 4.810 4.320 -0.000 0.000 0.274 473 K C -2.417 174.241 176.600 0.097 0.000 1.009 473 K CA -1.916 54.397 56.287 0.043 0.000 0.888 473 K CB 1.537 34.051 32.500 0.023 0.000 1.078 473 K HN 0.331 nan 8.250 nan 0.000 0.459 474 P HA -0.040 nan 4.420 nan 0.000 0.277 474 P C -0.983 176.468 177.300 0.251 0.000 1.240 474 P CA -0.410 62.812 63.100 0.204 0.000 0.798 474 P CB 0.452 32.278 31.700 0.210 0.000 0.979 475 Y N 2.229 122.628 120.300 0.165 0.000 2.805 475 Y HA -0.046 4.504 4.550 -0.000 0.000 0.331 475 Y C 0.793 176.866 175.900 0.288 0.000 1.241 475 Y CA 0.722 58.907 58.100 0.142 0.000 1.546 475 Y CB 0.106 38.592 38.460 0.044 0.000 1.248 475 Y HN 0.527 nan 8.280 nan 0.000 0.559 476 W N 4.774 125.748 121.300 -0.544 0.000 5.536 476 W HA 0.043 4.703 4.660 -0.000 0.000 0.165 476 W C -0.300 175.917 176.519 -0.504 0.000 1.879 476 W CA -0.024 57.076 57.345 -0.410 0.000 1.983 476 W CB 0.222 29.479 29.460 -0.340 0.000 0.657 476 W HN 0.416 nan 8.180 nan 0.000 1.106 477 H N 3.758 122.737 119.070 -0.152 0.000 2.955 477 H HA 0.141 4.697 4.556 0.000 0.000 0.290 477 H C 0.251 175.355 175.328 -0.373 0.000 1.047 477 H CA 0.673 56.598 56.048 -0.205 0.000 1.484 477 H CB 0.628 30.356 29.762 -0.057 0.000 1.501 477 H HN -0.051 nan 8.280 nan 0.000 0.521 478 Q N 1.961 121.658 119.800 -0.172 0.000 2.352 478 Q HA 0.076 4.416 4.340 -0.000 0.000 0.260 478 Q C 0.552 176.593 176.000 0.069 0.000 0.976 478 Q CA -0.262 55.481 55.803 -0.101 0.000 0.881 478 Q CB 1.204 29.951 28.738 0.015 0.000 1.235 478 Q HN 0.714 nan 8.270 nan 0.000 0.419 479 S N 1.507 117.385 115.700 0.297 0.000 2.593 479 S HA 0.484 4.954 4.470 -0.000 0.000 0.269 479 S C 0.174 174.924 174.600 0.250 0.000 1.334 479 S CA -0.595 57.793 58.200 0.314 0.000 1.015 479 S CB 0.530 64.048 63.200 0.530 0.000 0.912 479 S HN 0.507 nan 8.310 nan 0.000 0.541 480 M N 0.162 119.880 119.600 0.197 0.000 2.819 480 M HA 0.917 5.397 4.480 -0.000 0.000 0.300 480 M C -0.793 175.608 176.300 0.169 0.000 1.237 480 M CA -1.141 54.212 55.300 0.088 0.000 0.813 480 M CB 0.448 33.059 32.600 0.019 0.000 1.755 480 M HN 0.708 nan 8.290 nan 0.000 0.484 481 F N -1.862 118.058 119.950 -0.051 0.000 2.664 481 F HA 0.990 5.517 4.527 -0.000 0.000 0.317 481 F C -1.858 173.957 175.800 0.024 0.000 1.108 481 F CA -1.356 56.573 58.000 -0.119 0.000 0.957 481 F CB 0.958 39.458 39.000 -0.834 0.000 1.365 481 F HN 0.965 nan 8.300 nan 0.000 0.475 482 W N 0.257 121.533 121.300 -0.040 0.000 2.962 482 W HA 0.857 5.517 4.660 -0.000 0.000 0.341 482 W C -1.626 174.786 176.519 -0.177 0.000 1.155 482 W CA -1.260 55.956 57.345 -0.215 0.000 1.165 482 W CB 1.587 30.959 29.460 -0.147 0.000 1.435 482 W HN 0.751 nan 8.180 nan 0.000 0.546 483 S N 0.927 116.307 115.700 -0.533 0.000 2.556 483 S HA 0.433 4.903 4.470 -0.000 0.000 0.271 483 S C -1.889 172.628 174.600 -0.139 0.000 1.135 483 S CA -0.686 57.278 58.200 -0.393 0.000 0.858 483 S CB 1.361 64.455 63.200 -0.178 0.000 1.114 483 S HN 0.551 nan 8.310 nan 0.000 0.468 484 D N 2.988 123.417 120.400 0.049 0.000 2.492 484 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 484 D C -0.923 175.468 176.300 0.151 0.000 1.101 484 D CA -0.256 53.832 54.000 0.146 0.000 0.840 484 D CB 1.649 42.582 40.800 0.221 0.000 1.209 484 D HN 0.418 nan 8.370 nan 0.000 0.524 485 L N 2.377 123.696 121.223 0.160 0.000 2.502 485 L HA 0.452 4.792 4.340 -0.000 0.000 0.247 485 L C 0.821 177.751 176.870 0.100 0.000 1.180 485 L CA -0.422 54.499 54.840 0.136 0.000 0.956 485 L CB 0.820 42.977 42.059 0.162 0.000 1.282 485 L HN 0.625 nan 8.230 nan 0.000 0.470 486 G N 2.674 111.524 108.800 0.084 0.000 2.728 486 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.294 486 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.294 486 G C -2.248 172.679 174.900 0.045 0.000 1.342 486 G CA -0.374 44.744 45.100 0.030 0.000 0.866 486 G HN 0.382 nan 8.290 nan 0.000 0.534 487 P HA 0.138 nan 4.420 nan 0.000 0.233 487 P C 0.421 177.784 177.300 0.104 0.000 1.167 487 P CA 1.470 64.600 63.100 0.050 0.000 0.770 487 P CB 0.186 31.897 31.700 0.019 0.000 0.837 488 D N -0.819 119.644 120.400 0.104 0.000 2.407 488 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 488 D C 0.238 176.675 176.300 0.228 0.000 1.083 488 D CA 0.281 54.385 54.000 0.174 0.000 0.844 488 D CB 0.796 41.678 40.800 0.137 0.000 0.967 488 D HN 0.032 nan 8.370 nan 0.000 0.506 489 V N 1.177 121.182 119.914 0.152 0.000 2.266 489 V HA 0.633 4.753 4.120 -0.000 0.000 0.271 489 V C 0.352 176.491 176.094 0.074 0.000 1.032 489 V CA -0.748 61.611 62.300 0.099 0.000 0.806 489 V CB 1.382 33.322 31.823 0.196 0.000 1.052 489 V HN 0.055 nan 8.190 nan 0.000 0.449 490 G N 4.551 113.359 108.800 0.013 0.000 2.675 490 G HA2 0.674 4.634 3.960 -0.000 0.000 0.297 490 G HA3 0.674 4.634 3.960 -0.000 0.000 0.297 490 G C -1.163 173.714 174.900 -0.039 0.000 1.399 490 G CA -0.455 44.720 45.100 0.125 0.000 0.981 490 G HN 0.669 nan 8.290 nan 0.000 0.519 491 Y N -0.420 119.782 120.300 -0.163 0.000 2.609 491 Y HA 0.842 5.392 4.550 -0.000 0.000 0.342 491 Y C -0.499 175.405 175.900 0.007 0.000 1.058 491 Y CA -1.458 56.519 58.100 -0.204 0.000 1.055 491 Y CB 1.656 39.915 38.460 -0.335 0.000 1.292 491 Y HN 0.417 nan 8.280 nan 0.000 0.476 492 E N 1.032 121.279 120.200 0.079 0.000 2.343 492 E HA 0.831 5.181 4.350 -0.000 0.000 0.270 492 E C -1.538 175.003 176.600 -0.099 0.000 0.895 492 E CA -1.438 54.928 56.400 -0.057 0.000 0.767 492 E CB 2.533 32.230 29.700 -0.006 0.000 1.248 492 E HN 0.919 nan 8.360 nan 0.000 0.440 493 A N 2.079 124.641 122.820 -0.430 0.000 2.572 493 A HA 0.839 5.159 4.320 -0.000 0.000 0.295 493 A C -1.534 175.749 177.584 -0.502 0.000 1.072 493 A CA -0.575 51.130 52.037 -0.552 0.000 0.691 493 A CB 1.299 19.635 19.000 -1.106 0.000 1.291 493 A HN 0.605 nan 8.150 nan 0.000 0.404 494 I N 0.700 121.111 120.570 -0.265 0.000 2.722 494 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 494 I C 0.359 176.446 176.117 -0.050 0.000 1.267 494 I CA 0.975 62.214 61.300 -0.103 0.000 1.036 494 I CB 1.985 39.964 38.000 -0.036 0.000 1.281 494 I HN 2.098 nan 8.210 nan 0.000 0.423 495 G N 5.624 114.446 108.800 0.035 0.000 2.499 495 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.232 495 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.232 495 G C -1.058 173.849 174.900 0.012 0.000 1.251 495 G CA -0.468 44.658 45.100 0.044 0.000 0.917 495 G HN 0.613 nan 8.290 nan 0.000 0.580 496 L N 1.155 122.368 121.223 -0.016 0.000 2.395 496 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 496 L C 0.742 177.495 176.870 -0.196 0.000 1.223 496 L CA -0.049 54.772 54.840 -0.031 0.000 1.093 496 L CB 0.452 42.526 42.059 0.025 0.000 1.349 496 L HN 0.482 nan 8.230 nan 0.000 0.427 497 V N 2.783 122.546 119.914 -0.251 0.000 2.288 497 V HA 0.373 4.493 4.120 -0.000 0.000 0.266 497 V C -0.204 175.762 176.094 -0.214 0.000 1.048 497 V CA -0.408 61.514 62.300 -0.631 0.000 0.842 497 V CB 0.968 32.582 31.823 -0.347 0.000 1.064 497 V HN 0.524 nan 8.190 nan 0.000 0.472 498 D N 2.771 123.106 120.400 -0.107 0.000 2.891 498 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 498 D C 0.921 177.378 176.300 0.262 0.000 1.321 498 D CA -0.122 53.945 54.000 0.112 0.000 0.929 498 D CB 2.483 43.344 40.800 0.101 0.000 1.551 498 D HN 0.398 nan 8.370 nan 0.000 0.574 499 S N 1.280 117.087 115.700 0.179 0.000 2.555 499 S HA -0.125 4.345 4.470 -0.000 0.000 0.230 499 S C 1.579 176.219 174.600 0.066 0.000 0.978 499 S CA 0.905 59.178 58.200 0.122 0.000 0.934 499 S CB -0.239 62.973 63.200 0.020 0.000 0.766 499 S HN 0.376 nan 8.310 nan 0.000 0.533 500 S N 0.695 116.441 115.700 0.077 0.000 2.603 500 S HA 0.287 4.757 4.470 -0.000 0.000 0.220 500 S C 0.454 175.092 174.600 0.064 0.000 0.967 500 S CA -0.512 57.718 58.200 0.050 0.000 0.920 500 S CB -0.596 62.626 63.200 0.036 0.000 0.773 500 S HN 0.501 nan 8.310 nan 0.000 0.529 501 L N 1.764 123.053 121.223 0.110 0.000 2.379 501 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 501 L C -2.416 174.480 176.870 0.044 0.000 1.084 501 L CA -2.770 52.135 54.840 0.109 0.000 0.802 501 L CB 0.476 42.658 42.059 0.204 0.000 1.175 501 L HN -0.034 nan 8.230 nan 0.000 0.448 502 P HA 0.082 nan 4.420 nan 0.000 0.266 502 P C -0.756 176.508 177.300 -0.061 0.000 1.195 502 P CA -0.119 62.976 63.100 -0.008 0.000 0.768 502 P CB 0.571 32.278 31.700 0.013 0.000 0.838 503 T N -0.973 113.512 114.554 -0.115 0.000 2.906 503 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 503 T C -0.829 173.837 174.700 -0.056 0.000 1.075 503 T CA -0.800 61.178 62.100 -0.203 0.000 1.005 503 T CB 1.131 69.702 68.868 -0.495 0.000 1.136 503 T HN 0.042 nan 8.240 nan 0.000 0.498 504 V N 1.140 121.061 119.914 0.012 0.000 2.483 504 V HA 0.773 4.893 4.120 -0.000 0.000 0.297 504 V C 0.523 176.689 176.094 0.120 0.000 1.027 504 V CA -0.604 61.757 62.300 0.100 0.000 0.855 504 V CB 1.595 33.498 31.823 0.132 0.000 0.995 504 V HN 1.306 nan 8.190 nan 0.000 0.424 505 G N 3.267 112.117 108.800 0.083 0.000 2.415 505 G HA2 0.668 4.628 3.960 -0.000 0.000 0.327 505 G HA3 0.668 4.628 3.960 -0.000 0.000 0.327 505 G C -1.220 173.656 174.900 -0.041 0.000 1.182 505 G CA -0.522 44.573 45.100 -0.008 0.000 0.924 505 G HN 0.560 nan 8.290 nan 0.000 0.470 506 V N 1.859 121.542 119.914 -0.385 0.000 2.531 506 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 506 V C -1.020 174.761 176.094 -0.521 0.000 1.034 506 V CA -0.665 61.512 62.300 -0.205 0.000 0.865 506 V CB 1.202 33.002 31.823 -0.039 0.000 0.995 506 V HN 0.616 nan 8.190 nan 0.000 0.424 507 F N 1.703 121.635 119.950 -0.030 0.000 2.577 507 F HA 0.802 5.329 4.527 -0.000 0.000 0.318 507 F C 0.650 176.441 175.800 -0.015 0.000 1.065 507 F CA -0.769 57.215 58.000 -0.028 0.000 0.929 507 F CB 1.783 40.771 39.000 -0.020 0.000 1.237 507 F HN 0.609 nan 8.300 nan 0.000 0.468 508 A N 2.533 125.456 122.820 0.172 0.000 2.466 508 A HA 0.513 4.833 4.320 -0.000 0.000 0.238 508 A C 0.100 177.744 177.584 0.100 0.000 1.074 508 A CA -0.145 51.967 52.037 0.126 0.000 0.774 508 A CB -0.118 18.954 19.000 0.120 0.000 1.015 508 A HN 0.886 nan 8.150 nan 0.000 0.498 558 D N 1.432 121.452 120.400 -0.634 0.000 2.380 558 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 558 D C -0.468 175.355 176.300 -0.796 0.000 1.154 558 D CA 0.068 53.815 54.000 -0.422 0.000 0.859 558 D CB -0.081 40.637 40.800 -0.137 0.000 1.045 558 D HN 0.372 nan 8.370 nan 0.000 0.495 559 Y N 1.414 121.185 120.300 -0.882 0.000 2.756 559 Y HA 0.267 4.817 4.550 0.000 0.000 0.300 559 Y C 2.043 177.302 175.900 -1.069 0.000 1.113 559 Y CA -0.743 56.548 58.100 -1.348 0.000 1.291 559 Y CB 1.113 38.436 38.460 -1.894 0.000 1.175 559 Y HN 0.507 nan 8.280 nan 0.000 0.534 560 G N 0.683 109.287 108.800 -0.327 0.000 2.450 560 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 560 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 560 G C 0.532 175.563 174.900 0.218 0.000 1.130 560 G CA 0.617 45.788 45.100 0.118 0.000 0.760 560 G HN 0.241 nan 8.290 nan 0.000 0.557 561 K N -0.833 119.724 120.400 0.261 0.000 2.588 561 K HA 0.537 4.857 4.320 -0.000 0.000 0.250 561 K C -0.795 175.941 176.600 0.228 0.000 0.972 561 K CA -0.089 56.328 56.287 0.218 0.000 0.821 561 K CB 1.385 33.955 32.500 0.117 0.000 1.249 561 K HN 0.267 nan 8.250 nan 0.000 0.442 562 G N 0.880 109.702 108.800 0.037 0.000 2.489 562 G HA2 0.467 4.427 3.960 -0.000 0.000 0.305 562 G HA3 0.467 4.427 3.960 -0.000 0.000 0.305 562 G C -2.081 172.452 174.900 -0.613 0.000 1.311 562 G CA -0.426 44.361 45.100 -0.522 0.000 0.813 562 G HN 0.427 nan 8.290 nan 0.000 0.480 563 V N -0.294 119.053 119.914 -0.944 0.000 2.686 563 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 563 V C -1.447 173.951 176.094 -1.160 0.000 1.065 563 V CA -0.811 60.873 62.300 -1.027 0.000 0.894 563 V CB 1.477 32.486 31.823 -1.356 0.000 1.004 563 V HN 0.670 nan 8.190 nan 0.000 0.424 564 I N 7.230 127.248 120.570 -0.920 0.000 2.406 564 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 564 I C -0.736 175.027 176.117 -0.591 0.000 0.999 564 I CA -0.042 60.860 61.300 -0.663 0.000 1.124 564 I CB 1.674 39.463 38.000 -0.352 0.000 1.289 564 I HN 0.440 nan 8.210 nan 0.000 0.441 565 F N 5.526 125.372 119.950 -0.173 0.000 2.404 565 F HA 0.483 5.010 4.527 -0.000 0.000 0.354 565 F C -0.445 175.282 175.800 -0.121 0.000 1.122 565 F CA -0.671 57.294 58.000 -0.059 0.000 1.080 565 F CB 0.724 39.677 39.000 -0.078 0.000 1.131 565 F HN 0.247 nan 8.300 nan 0.000 0.471 566 Y N 3.951 124.322 120.300 0.118 0.000 2.326 566 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 566 Y C -0.114 175.844 175.900 0.095 0.000 1.023 566 Y CA -0.825 57.322 58.100 0.078 0.000 1.143 566 Y CB 0.835 39.325 38.460 0.050 0.000 1.183 566 Y HN 0.356 nan 8.280 nan 0.000 0.485 567 L N 4.479 125.800 121.223 0.163 0.000 2.346 567 L HA 0.738 5.078 4.340 -0.000 0.000 0.274 567 L C -0.363 176.565 176.870 0.098 0.000 1.007 567 L CA -0.980 53.930 54.840 0.117 0.000 0.818 567 L CB 2.422 44.523 42.059 0.070 0.000 1.284 567 L HN 0.561 nan 8.230 nan 0.000 0.424 568 R N 1.519 122.068 120.500 0.082 0.000 2.604 568 R HA 0.216 4.556 4.340 -0.000 0.000 0.270 568 R C -1.409 174.921 176.300 0.050 0.000 1.052 568 R CA -0.548 55.591 56.100 0.065 0.000 0.902 568 R CB 1.526 31.868 30.300 0.070 0.000 1.233 568 R HN 0.735 nan 8.270 nan 0.000 0.455 569 D N 5.505 125.929 120.400 0.040 0.000 2.740 569 D HA -0.192 4.448 4.640 -0.000 0.000 0.231 569 D C -0.302 176.013 176.300 0.024 0.000 1.194 569 D CA 1.674 55.693 54.000 0.031 0.000 0.673 569 D CB -0.304 40.515 40.800 0.032 0.000 0.995 569 D HN 0.820 nan 8.370 nan 0.000 0.411 570 K N -4.295 116.119 120.400 0.023 0.000 3.130 570 K HA -0.239 4.081 4.320 -0.000 0.000 0.282 570 K C -0.214 176.395 176.600 0.017 0.000 1.145 570 K CA 0.736 57.031 56.287 0.015 0.000 0.831 570 K CB -2.300 30.202 32.500 0.003 0.000 1.226 570 K HN 0.367 nan 8.250 nan 0.000 0.478 571 V N 0.744 120.679 119.914 0.035 0.000 2.925 571 V HA 0.312 4.432 4.120 -0.000 0.000 0.311 571 V C 0.096 176.244 176.094 0.089 0.000 1.104 571 V CA -1.108 61.221 62.300 0.047 0.000 0.954 571 V CB 2.502 34.342 31.823 0.028 0.000 1.022 571 V HN 0.098 nan 8.190 nan 0.000 0.427 572 V N 4.587 124.579 119.914 0.130 0.000 2.508 572 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 572 V C 0.739 176.925 176.094 0.153 0.000 1.041 572 V CA 0.450 62.852 62.300 0.170 0.000 1.016 572 V CB 1.290 33.240 31.823 0.212 0.000 0.984 572 V HN 0.684 nan 8.190 nan 0.000 0.478 573 V N 3.663 123.678 119.914 0.168 0.000 3.548 573 V HA 0.526 4.646 4.120 -0.000 0.000 0.279 573 V C 0.777 176.940 176.094 0.115 0.000 1.446 573 V CA 1.021 63.393 62.300 0.121 0.000 1.023 573 V CB 0.728 32.615 31.823 0.107 0.000 0.820 573 V HN 0.953 nan 8.190 nan 0.000 0.438 574 G N -0.132 108.776 108.800 0.181 0.000 2.720 574 G HA2 0.679 4.639 3.960 -0.000 0.000 0.295 574 G HA3 0.679 4.639 3.960 -0.000 0.000 0.295 574 G C -1.716 173.306 174.900 0.203 0.000 1.437 574 G CA -0.380 44.764 45.100 0.072 0.000 0.886 574 G HN -0.005 nan 8.290 nan 0.000 0.509 575 I N 0.633 121.228 120.570 0.042 0.000 2.656 575 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 575 I C -0.799 175.271 176.117 -0.078 0.000 1.144 575 I CA -1.086 60.215 61.300 0.003 0.000 1.038 575 I CB 2.638 40.608 38.000 -0.051 0.000 1.244 575 I HN 0.208 nan 8.210 nan 0.000 0.420 576 V N 6.654 126.531 119.914 -0.063 0.000 2.384 576 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 576 V C -0.069 175.943 176.094 -0.136 0.000 1.020 576 V CA -0.539 61.750 62.300 -0.017 0.000 0.850 576 V CB 1.920 33.821 31.823 0.130 0.000 0.987 576 V HN 0.443 nan 8.190 nan 0.000 0.436 577 L N 5.108 126.286 121.223 -0.075 0.000 2.268 577 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 577 L C -0.351 176.531 176.870 0.019 0.000 1.064 577 L CA -0.054 54.709 54.840 -0.130 0.000 0.824 577 L CB 0.591 42.594 42.059 -0.094 0.000 1.202 577 L HN 0.659 nan 8.230 nan 0.000 0.433 578 W N 6.105 127.271 121.300 -0.224 0.000 2.311 578 W HA 0.125 4.785 4.660 -0.000 0.000 0.317 578 W C 0.246 176.667 176.519 -0.164 0.000 1.065 578 W CA -0.411 56.867 57.345 -0.112 0.000 1.364 578 W CB 0.919 30.320 29.460 -0.100 0.000 1.233 578 W HN 0.701 nan 8.180 nan 0.000 0.409 579 N N 3.310 121.685 118.700 -0.542 0.000 2.696 579 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 579 N C -0.810 174.175 175.510 -0.875 0.000 1.090 579 N CA 0.858 53.481 53.050 -0.712 0.000 0.716 579 N CB -1.558 36.767 38.487 -0.271 0.000 1.020 579 N HN 0.119 nan 8.380 nan 0.000 0.548 580 V N 1.271 120.744 119.914 -0.734 0.000 2.384 580 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 580 V C 0.145 175.945 176.094 -0.490 0.000 1.020 580 V CA -0.452 61.585 62.300 -0.438 0.000 0.850 580 V CB 0.865 32.602 31.823 -0.144 0.000 0.987 580 V HN 0.073 nan 8.190 nan 0.000 0.436 581 F N 3.773 123.773 119.950 0.083 0.000 2.508 581 F HA 0.525 5.052 4.527 -0.000 0.000 0.325 581 F C 0.956 176.802 175.800 0.076 0.000 1.090 581 F CA -0.835 57.206 58.000 0.069 0.000 0.945 581 F CB 1.658 40.701 39.000 0.072 0.000 1.156 581 F HN 0.555 nan 8.300 nan 0.000 0.463 582 N N 1.369 120.225 118.700 0.260 0.000 2.776 582 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 582 N C 0.243 175.825 175.510 0.120 0.000 1.112 582 N CA 0.385 53.533 53.050 0.163 0.000 0.733 582 N CB -0.761 37.821 38.487 0.159 0.000 1.097 582 N HN 0.583 nan 8.380 nan 0.000 0.558 583 R N -0.671 119.909 120.500 0.132 0.000 2.549 583 R HA 0.257 4.597 4.340 -0.000 0.000 0.344 583 R C 1.721 178.120 176.300 0.165 0.000 0.979 583 R CA -0.386 55.793 56.100 0.133 0.000 1.140 583 R CB -0.054 30.391 30.300 0.241 0.000 1.377 583 R HN 0.162 nan 8.270 nan 0.000 0.541 584 M N 2.412 122.087 119.600 0.125 0.000 2.106 584 M HA -0.034 4.446 4.480 -0.000 0.000 0.259 584 M C -1.154 175.200 176.300 0.090 0.000 1.068 584 M CA 1.717 57.081 55.300 0.107 0.000 1.100 584 M CB -0.962 31.670 32.600 0.054 0.000 1.351 584 M HN -0.143 nan 8.290 nan 0.000 0.404 585 P HA -0.166 nan 4.420 nan 0.000 0.216 585 P C 1.473 178.786 177.300 0.021 0.000 1.154 585 P CA 1.542 64.661 63.100 0.031 0.000 0.865 585 P CB -0.214 31.494 31.700 0.013 0.000 0.789 586 I N -0.545 120.011 120.570 -0.024 0.000 2.202 586 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 586 I C 2.418 178.562 176.117 0.046 0.000 1.091 586 I CA 1.586 62.797 61.300 -0.149 0.000 1.368 586 I CB -1.423 36.228 38.000 -0.582 0.000 1.058 586 I HN -0.132 nan 8.210 nan 0.000 0.410 587 A N 0.600 123.612 122.820 0.321 0.000 1.865 587 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 587 A C 2.459 180.159 177.584 0.195 0.000 1.191 587 A CA 1.917 54.198 52.037 0.406 0.000 0.623 587 A CB -0.711 18.466 19.000 0.295 0.000 0.826 587 A HN 0.323 nan 8.150 nan 0.000 0.444 588 R N -0.608 119.962 120.500 0.116 0.000 2.113 588 R HA -0.211 4.129 4.340 -0.000 0.000 0.244 588 R C 2.430 178.759 176.300 0.049 0.000 1.142 588 R CA 1.984 58.119 56.100 0.059 0.000 0.953 588 R CB -0.335 29.995 30.300 0.050 0.000 0.860 588 R HN 0.654 nan 8.270 nan 0.000 0.438 589 K N 0.863 121.301 120.400 0.063 0.000 2.057 589 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 589 K C 2.004 178.654 176.600 0.084 0.000 1.049 589 K CA 1.373 57.693 56.287 0.055 0.000 0.931 589 K CB -0.060 32.462 32.500 0.037 0.000 0.714 589 K HN 0.070 nan 8.250 nan 0.000 0.440 590 I N 1.276 121.929 120.570 0.139 0.000 2.226 590 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 590 I C 2.067 178.282 176.117 0.162 0.000 1.100 590 I CA 0.714 62.132 61.300 0.197 0.000 1.374 590 I CB -0.199 37.968 38.000 0.280 0.000 1.057 590 I HN 0.188 nan 8.210 nan 0.000 0.413 591 I N 0.900 121.542 120.570 0.120 0.000 2.163 591 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 591 I C 2.509 178.616 176.117 -0.016 0.000 1.085 591 I CA 1.646 62.981 61.300 0.057 0.000 1.347 591 I CB -1.278 36.733 38.000 0.018 0.000 1.044 591 I HN 0.333 nan 8.210 nan 0.000 0.408 592 K N 0.761 121.128 120.400 -0.055 0.000 2.057 592 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 592 K C 1.387 177.964 176.600 -0.038 0.000 1.049 592 K CA 1.746 57.956 56.287 -0.128 0.000 0.931 592 K CB 0.014 32.446 32.500 -0.113 0.000 0.714 592 K HN 0.205 nan 8.250 nan 0.000 0.440 593 D N -0.351 120.060 120.400 0.019 0.000 2.347 593 D HA 0.022 4.662 4.640 -0.000 0.000 0.215 593 D C 0.860 177.162 176.300 0.004 0.000 0.976 593 D CA 0.976 54.992 54.000 0.027 0.000 0.884 593 D CB 0.016 40.842 40.800 0.043 0.000 0.915 593 D HN 0.500 nan 8.370 nan 0.000 0.526 594 G N 1.852 110.659 108.800 0.011 0.000 2.361 594 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.294 594 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.294 594 G C 0.205 175.060 174.900 -0.074 0.000 1.004 594 G CA 0.629 45.724 45.100 -0.007 0.000 0.870 594 G HN 0.425 nan 8.290 nan 0.000 0.510 595 E N -0.136 119.961 120.200 -0.172 0.000 2.384 595 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 595 E C 0.565 176.890 176.600 -0.458 0.000 1.012 595 E CA -0.251 55.921 56.400 -0.381 0.000 0.901 595 E CB 0.229 29.549 29.700 -0.633 0.000 0.967 595 E HN 0.504 nan 8.360 nan 0.000 0.435 596 Q N 3.325 122.951 119.800 -0.289 0.000 2.452 596 Q HA 0.087 4.427 4.340 -0.000 0.000 0.230 596 Q C -1.050 174.826 176.000 -0.206 0.000 1.180 596 Q CA -0.141 55.553 55.803 -0.183 0.000 0.914 596 Q CB 0.181 28.865 28.738 -0.090 0.000 1.408 596 Q HN 0.450 nan 8.270 nan 0.000 0.520 597 H N 0.873 119.900 119.070 -0.072 0.000 2.848 597 H HA -0.052 4.504 4.556 -0.000 0.000 0.317 597 H C 0.937 176.217 175.328 -0.079 0.000 1.046 597 H CA 0.055 56.048 56.048 -0.092 0.000 1.470 597 H CB 0.838 30.505 29.762 -0.158 0.000 1.483 597 H HN 0.616 nan 8.280 nan 0.000 0.548 598 E N 1.590 121.813 120.200 0.039 0.000 2.153 598 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 598 E C -0.074 176.529 176.600 0.006 0.000 0.988 598 E CA 1.139 57.545 56.400 0.011 0.000 0.811 598 E CB 0.419 30.122 29.700 0.005 0.000 0.746 598 E HN 0.580 nan 8.360 nan 0.000 0.466 599 D N -1.288 119.116 120.400 0.007 0.000 2.318 599 D HA 0.052 4.692 4.640 -0.000 0.000 0.233 599 D C 0.287 176.535 176.300 -0.087 0.000 1.348 599 D CA -0.195 53.787 54.000 -0.029 0.000 0.983 599 D CB 0.457 41.246 40.800 -0.019 0.000 1.416 599 D HN 0.080 nan 8.370 nan 0.000 0.558 600 L N 2.465 123.600 121.223 -0.148 0.000 2.362 600 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 600 L C 1.710 178.485 176.870 -0.158 0.000 1.134 600 L CA 0.580 55.227 54.840 -0.322 0.000 0.807 600 L CB -0.132 41.670 42.059 -0.428 0.000 0.927 600 L HN 0.259 nan 8.230 nan 0.000 0.447 601 N N -0.279 118.382 118.700 -0.065 0.000 2.166 601 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 601 N C 1.793 177.277 175.510 -0.044 0.000 1.019 601 N CA 0.899 53.934 53.050 -0.024 0.000 0.856 601 N CB 0.021 38.498 38.487 -0.016 0.000 0.993 601 N HN 0.199 nan 8.380 nan 0.000 0.426 602 E N -0.088 120.078 120.200 -0.057 0.000 2.152 602 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 602 E C 1.915 178.479 176.600 -0.060 0.000 0.983 602 E CA 0.403 56.770 56.400 -0.055 0.000 0.818 602 E CB -0.137 29.543 29.700 -0.032 0.000 0.758 602 E HN 0.180 nan 8.360 nan 0.000 0.467 603 V N 1.355 121.212 119.914 -0.095 0.000 2.515 603 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 603 V C 2.392 178.600 176.094 0.189 0.000 1.058 603 V CA 1.508 63.754 62.300 -0.090 0.000 1.064 603 V CB -0.774 30.773 31.823 -0.460 0.000 0.675 603 V HN 0.198 nan 8.190 nan 0.000 0.461 604 A N -0.137 122.815 122.820 0.220 0.000 1.972 604 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 604 A C 2.270 179.954 177.584 0.167 0.000 1.169 604 A CA 1.629 53.856 52.037 0.318 0.000 0.635 604 A CB -0.413 18.669 19.000 0.137 0.000 0.810 604 A HN 0.528 nan 8.150 nan 0.000 0.446 605 K N -0.255 120.113 120.400 -0.054 0.000 2.209 605 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 605 K C 1.540 178.091 176.600 -0.081 0.000 1.048 605 K CA 1.121 57.249 56.287 -0.264 0.000 0.940 605 K CB -0.378 31.924 32.500 -0.330 0.000 0.729 605 K HN 0.527 nan 8.250 nan 0.000 0.451 606 L N -0.481 120.699 121.223 -0.071 0.000 2.265 606 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 606 L C 1.201 177.868 176.870 -0.339 0.000 1.117 606 L CA 0.955 55.660 54.840 -0.224 0.000 0.782 606 L CB -0.225 41.612 42.059 -0.371 0.000 0.914 606 L HN 0.086 nan 8.230 nan 0.000 0.441 607 F N -0.584 119.367 119.950 0.000 0.000 2.645 607 F HA 0.165 4.692 4.527 -0.000 0.000 0.300 607 F C 1.027 176.837 175.800 0.016 0.000 1.115 607 F CA -0.399 57.597 58.000 -0.006 0.000 1.355 607 F CB -0.560 38.409 39.000 -0.052 0.000 1.026 607 F HN 0.067 nan 8.300 nan 0.000 0.536 608 N N 1.310 120.111 118.700 0.170 0.000 2.735 608 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 608 N C -0.983 174.683 175.510 0.259 0.000 1.083 608 N CA 0.315 53.505 53.050 0.233 0.000 0.703 608 N CB -1.015 37.572 38.487 0.167 0.000 1.005 608 N HN 0.035 nan 8.380 nan 0.000 0.550 609 I N 1.388 122.065 120.570 0.177 0.000 2.339 609 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 609 I C 0.790 176.916 176.117 0.014 0.000 0.994 609 I CA -0.221 61.150 61.300 0.119 0.000 1.191 609 I CB 0.904 38.914 38.000 0.017 0.000 1.343 609 I HN 0.171 nan 8.210 nan 0.000 0.458 610 H N 0.000 119.100 119.070 0.051 0.000 2.539 610 H HA 0.000 4.556 4.556 0.000 0.000 0.296 610 H CA 0.000 56.074 56.048 0.044 0.000 1.023 610 H CB 0.000 29.785 29.762 0.038 0.000 1.292 610 H HN 0.000 nan 8.280 nan 0.000 0.496