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 3bg1_1_B DATA FIRST_RESID 130 DATA SEQUENCE DEIDNAKLIM KERRFTASYT FAKFSTGSML LTKDIVGKSG VSIKRLPTEL DATA SEQUENCE QRKFLFDDVY LDKEIEKVTI EARKSNPYPQ ISESSLLFKD ALDYMEKTSS DATA SEQUENCE DYNLWKLSSI LFDPVSYPYK TDNDQVKMAL LKKERHCRLT SWIVSQIGPE DATA SEQUENCE IEEKIRNSSN EIEQIFLYLL LNDVVRASKL AIESKNGHLS VLISYLGSND DATA SEQUENCE PRIRDLAELQ LQKWSTGGCS IDKNISKIYK LLSGSPFEGL FSLKELESEF DATA SEQUENCE SWLCLLNLTL CYGQIDEYSL ESLVQSHLDK FSLPYDDPIG VIFQLYAANE DATA SEQUENCE NTEKLYKEVR QRTNALDVQF CWYLIQTLRF NGTRVFSKET SDEATFAFAA DATA SEQUENCE QLEFAQLHGH SLFVSCFLND DKAAEDTIKR LVMREITLLR ASTNDHILNR DATA SEQUENCE LKIPSQLIFN AQALKDRYEG NYL 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 130 D HA 0.000 nan 4.640 nan 0.000 0.175 130 D C 0.000 176.304 176.300 0.006 0.000 2.045 130 D CA 0.000 54.003 54.000 0.005 0.000 0.868 130 D CB 0.000 40.803 40.800 0.004 0.000 0.688 131 E N -0.108 120.096 120.200 0.006 0.000 2.514 131 E HA 0.299 4.649 4.350 -0.000 0.000 0.215 131 E C 1.657 178.261 176.600 0.008 0.000 0.946 131 E CA 0.041 56.445 56.400 0.006 0.000 1.038 131 E CB 1.285 30.988 29.700 0.005 0.000 1.069 131 E HN 0.284 nan 8.360 nan 0.000 0.503 132 I N 2.180 122.755 120.570 0.009 0.000 2.876 132 I HA -0.148 4.022 4.170 -0.000 0.000 0.264 132 I C 1.400 177.525 176.117 0.014 0.000 1.204 132 I CA 0.622 61.928 61.300 0.010 0.000 1.485 132 I CB -0.126 37.879 38.000 0.010 0.000 1.103 132 I HN 0.023 nan 8.210 nan 0.000 0.446 133 D N 0.770 121.178 120.400 0.013 0.000 2.264 133 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 133 D C 1.524 177.834 176.300 0.017 0.000 0.966 133 D CA 0.837 54.845 54.000 0.015 0.000 0.864 133 D CB -0.528 40.279 40.800 0.012 0.000 0.933 133 D HN 0.340 nan 8.370 nan 0.000 0.499 134 N N 1.180 119.890 118.700 0.017 0.000 2.251 134 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 134 N C 1.975 177.501 175.510 0.026 0.000 1.019 134 N CA 1.239 54.301 53.050 0.020 0.000 0.862 134 N CB -0.342 38.155 38.487 0.016 0.000 0.992 134 N HN 0.195 nan 8.380 nan 0.000 0.429 135 A N 1.777 124.611 122.820 0.022 0.000 1.940 135 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 135 A C 2.190 179.795 177.584 0.036 0.000 1.176 135 A CA 1.343 53.395 52.037 0.025 0.000 0.631 135 A CB -0.302 18.708 19.000 0.016 0.000 0.814 135 A HN 0.178 nan 8.150 nan 0.000 0.446 136 K N -1.188 119.232 120.400 0.032 0.000 2.031 136 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 136 K C 1.994 178.619 176.600 0.042 0.000 1.049 136 K CA 1.210 57.519 56.287 0.037 0.000 0.939 136 K CB -0.387 32.129 32.500 0.028 0.000 0.717 136 K HN 0.395 nan 8.250 nan 0.000 0.438 137 L N 1.794 123.037 121.223 0.034 0.000 1.970 137 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 137 L C 2.042 178.938 176.870 0.043 0.000 1.071 137 L CA 1.636 56.495 54.840 0.032 0.000 0.751 137 L CB -0.346 41.727 42.059 0.023 0.000 0.889 137 L HN 0.116 nan 8.230 nan 0.000 0.432 138 I N -1.045 119.556 120.570 0.052 0.000 2.252 138 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 138 I C 2.599 178.795 176.117 0.132 0.000 1.102 138 I CA 1.717 63.062 61.300 0.075 0.000 1.385 138 I CB -0.432 37.609 38.000 0.069 0.000 1.064 138 I HN 0.428 nan 8.210 nan 0.000 0.414 139 M N 0.779 120.457 119.600 0.130 0.000 2.149 139 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 139 M C 2.138 178.548 176.300 0.184 0.000 1.064 139 M CA 1.914 57.330 55.300 0.193 0.000 1.102 139 M CB -0.088 32.581 32.600 0.116 0.000 1.369 139 M HN 0.097 nan 8.290 nan 0.000 0.408 140 K N 0.378 120.839 120.400 0.100 0.000 2.128 140 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 140 K C 1.658 178.273 176.600 0.024 0.000 1.050 140 K CA 1.470 57.792 56.287 0.059 0.000 0.966 140 K CB -0.154 32.371 32.500 0.041 0.000 0.759 140 K HN 0.550 nan 8.250 nan 0.000 0.454 141 E N 0.508 120.723 120.200 0.024 0.000 2.515 141 E HA -0.119 4.231 4.350 -0.000 0.000 0.201 141 E C 1.269 177.847 176.600 -0.037 0.000 1.071 141 E CA 0.882 57.280 56.400 -0.003 0.000 0.880 141 E CB 0.239 29.942 29.700 0.006 0.000 0.828 141 E HN -0.142 nan 8.360 nan 0.000 0.540 142 R N 0.867 121.340 120.500 -0.045 0.000 2.596 142 R HA 0.226 4.566 4.340 -0.000 0.000 0.369 142 R C -0.334 175.725 176.300 -0.403 0.000 1.042 142 R CA -0.284 55.689 56.100 -0.212 0.000 1.120 142 R CB -0.080 30.147 30.300 -0.122 0.000 1.353 142 R HN 0.072 nan 8.270 nan 0.000 0.564 143 R N 0.018 120.408 120.500 -0.184 0.000 3.516 143 R HA -0.205 4.135 4.340 -0.000 0.000 0.271 143 R C -0.780 175.437 176.300 -0.139 0.000 1.098 143 R CA 0.750 56.755 56.100 -0.158 0.000 0.732 143 R CB -2.892 27.285 30.300 -0.206 0.000 1.152 143 R HN 0.185 nan 8.270 nan 0.000 0.455 144 F N 0.248 120.182 119.950 -0.026 0.000 2.361 144 F HA 0.204 4.731 4.527 -0.000 0.000 0.364 144 F C 1.255 177.074 175.800 0.031 0.000 1.120 144 F CA -0.657 57.331 58.000 -0.019 0.000 1.102 144 F CB 1.377 40.353 39.000 -0.039 0.000 1.183 144 F HN -0.202 nan 8.300 nan 0.000 0.476 145 T N 2.374 117.092 114.554 0.272 0.000 2.882 145 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 145 T C 1.116 175.923 174.700 0.177 0.000 1.014 145 T CA -0.243 61.963 62.100 0.176 0.000 1.049 145 T CB 1.618 70.570 68.868 0.140 0.000 1.001 145 T HN 0.692 nan 8.240 nan 0.000 0.525 146 A N 1.201 124.091 122.820 0.117 0.000 2.248 146 A HA 0.051 4.371 4.320 -0.000 0.000 0.210 146 A C 2.209 179.846 177.584 0.088 0.000 1.174 146 A CA 0.920 53.010 52.037 0.089 0.000 0.750 146 A CB -0.557 18.478 19.000 0.057 0.000 0.780 146 A HN 0.660 nan 8.150 nan 0.000 0.478 147 S N -1.293 114.478 115.700 0.119 0.000 2.528 147 S HA 0.018 4.488 4.470 -0.000 0.000 0.219 147 S C 0.571 175.261 174.600 0.151 0.000 0.985 147 S CA -0.537 57.727 58.200 0.107 0.000 0.914 147 S CB -0.471 62.789 63.200 0.100 0.000 0.776 147 S HN 0.575 nan 8.310 nan 0.000 0.526 148 Y N 3.622 123.965 120.300 0.072 0.000 2.846 148 Y HA 0.175 4.725 4.550 -0.000 0.000 0.352 148 Y C 0.262 176.215 175.900 0.088 0.000 1.298 148 Y CA 0.365 58.516 58.100 0.085 0.000 1.634 148 Y CB -0.609 37.861 38.460 0.016 0.000 1.214 148 Y HN 0.051 nan 8.280 nan 0.000 0.529 149 T N 7.103 121.615 114.554 -0.070 0.000 2.804 149 T HA 0.777 5.127 4.350 -0.000 0.000 0.272 149 T C -1.187 173.519 174.700 0.010 0.000 0.986 149 T CA 0.019 62.013 62.100 -0.178 0.000 0.999 149 T CB 1.453 70.279 68.868 -0.070 0.000 1.307 149 T HN 0.571 nan 8.240 nan 0.000 0.586 150 F N -1.670 118.195 119.950 -0.141 0.000 2.829 150 F HA 0.714 5.241 4.527 -0.000 0.000 0.319 150 F C -2.063 173.727 175.800 -0.016 0.000 1.153 150 F CA -1.379 56.614 58.000 -0.011 0.000 0.912 150 F CB 0.499 39.505 39.000 0.009 0.000 1.292 150 F HN 0.890 nan 8.300 nan 0.000 0.447 151 A N 2.250 125.050 122.820 -0.032 0.000 2.573 151 A HA 0.731 5.051 4.320 -0.000 0.000 0.299 151 A C -1.985 175.663 177.584 0.106 0.000 1.060 151 A CA -1.014 50.929 52.037 -0.158 0.000 0.736 151 A CB 1.717 20.599 19.000 -0.196 0.000 1.280 151 A HN 0.822 nan 8.150 nan 0.000 0.401 152 K N 1.542 121.999 120.400 0.095 0.000 2.535 152 K HA 0.533 4.853 4.320 -0.000 0.000 0.250 152 K C -1.401 175.302 176.600 0.171 0.000 0.948 152 K CA -0.427 55.981 56.287 0.202 0.000 0.796 152 K CB 1.784 34.420 32.500 0.226 0.000 1.216 152 K HN 0.499 nan 8.250 nan 0.000 0.432 153 F N 0.949 120.931 119.950 0.054 0.000 2.490 153 F HA 0.165 4.692 4.527 -0.000 0.000 0.336 153 F C 1.077 176.908 175.800 0.051 0.000 1.178 153 F CA 0.446 58.477 58.000 0.050 0.000 1.301 153 F CB 0.951 39.985 39.000 0.058 0.000 1.175 153 F HN 0.334 nan 8.300 nan 0.000 0.593 154 S N -0.346 115.490 115.700 0.227 0.000 2.677 154 S HA 0.264 4.734 4.470 -0.000 0.000 0.304 154 S C 0.899 175.574 174.600 0.124 0.000 1.108 154 S CA -0.615 57.668 58.200 0.139 0.000 0.944 154 S CB 1.796 65.046 63.200 0.083 0.000 1.127 154 S HN 0.684 nan 8.310 nan 0.000 0.511 155 T N 1.979 116.575 114.554 0.070 0.000 2.649 155 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 155 T C 1.816 176.545 174.700 0.047 0.000 1.036 155 T CA 2.023 64.146 62.100 0.038 0.000 1.157 155 T CB -0.765 68.100 68.868 -0.005 0.000 0.861 155 T HN 0.815 nan 8.240 nan 0.000 0.445 156 G N -0.451 108.383 108.800 0.057 0.000 2.679 156 G HA2 0.122 4.082 3.960 -0.000 0.000 0.212 156 G HA3 0.122 4.082 3.960 -0.000 0.000 0.212 156 G C 0.691 175.669 174.900 0.129 0.000 1.137 156 G CA 0.788 45.933 45.100 0.074 0.000 0.787 156 G HN 0.477 nan 8.290 nan 0.000 0.534 157 S N -1.342 114.461 115.700 0.170 0.000 3.196 157 S HA -0.145 4.324 4.470 -0.000 0.000 0.275 157 S C 0.371 175.137 174.600 0.278 0.000 1.317 157 S CA 0.800 59.179 58.200 0.298 0.000 0.915 157 S CB -2.035 61.369 63.200 0.340 0.000 1.138 157 S HN 0.693 nan 8.310 nan 0.000 0.690 158 M N 0.747 120.432 119.600 0.142 0.000 2.472 158 M HA 0.824 5.304 4.480 -0.000 0.000 0.331 158 M C -0.336 175.898 176.300 -0.110 0.000 1.170 158 M CA -0.971 54.337 55.300 0.012 0.000 1.009 158 M CB 1.144 33.748 32.600 0.006 0.000 1.672 158 M HN 0.178 nan 8.290 nan 0.000 0.453 159 L N 3.514 124.543 121.223 -0.324 0.000 2.322 159 L HA 0.620 4.959 4.340 -0.000 0.000 0.279 159 L C -1.476 175.228 176.870 -0.276 0.000 1.036 159 L CA -0.476 54.064 54.840 -0.500 0.000 0.807 159 L CB 1.363 42.828 42.059 -0.989 0.000 1.226 159 L HN 0.795 nan 8.230 nan 0.000 0.433 160 L N 4.657 125.758 121.223 -0.204 0.000 2.335 160 L HA 0.418 4.758 4.340 -0.000 0.000 0.268 160 L C -0.065 176.634 176.870 -0.285 0.000 1.037 160 L CA -0.458 54.288 54.840 -0.157 0.000 0.895 160 L CB 0.578 42.621 42.059 -0.027 0.000 1.266 160 L HN 0.649 nan 8.230 nan 0.000 0.439 161 T N 1.411 115.782 114.554 -0.306 0.000 2.882 161 T HA 0.218 4.568 4.350 -0.000 0.000 0.287 161 T C 0.216 174.664 174.700 -0.419 0.000 1.014 161 T CA -0.450 61.409 62.100 -0.402 0.000 1.049 161 T CB 1.361 70.063 68.868 -0.276 0.000 1.001 161 T HN 0.542 nan 8.240 nan 0.000 0.525 162 K N 1.056 121.141 120.400 -0.525 0.000 2.240 162 K HA 0.466 4.786 4.320 -0.000 0.000 0.271 162 K C -0.761 175.728 176.600 -0.186 0.000 1.018 162 K CA -0.468 55.628 56.287 -0.318 0.000 0.874 162 K CB 1.186 33.511 32.500 -0.292 0.000 1.098 162 K HN 0.333 nan 8.250 nan 0.000 0.458 163 D N 3.151 123.482 120.400 -0.116 0.000 2.480 163 D HA 0.258 4.898 4.640 -0.000 0.000 0.243 163 D C 0.443 176.710 176.300 -0.055 0.000 1.120 163 D CA -0.021 53.928 54.000 -0.085 0.000 0.835 163 D CB 0.237 40.988 40.800 -0.082 0.000 1.204 163 D HN 0.771 nan 8.370 nan 0.000 0.513 164 I N -0.344 120.201 120.570 -0.041 0.000 5.447 164 I HA -0.262 3.908 4.170 -0.000 0.000 0.154 164 I C 0.270 176.373 176.117 -0.024 0.000 1.813 164 I CA 0.023 61.307 61.300 -0.027 0.000 2.037 164 I CB -0.619 37.365 38.000 -0.026 0.000 3.343 164 I HN -0.082 nan 8.210 nan 0.000 0.169 165 V N 0.583 120.479 119.914 -0.030 0.000 3.649 165 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 165 V C 1.319 177.401 176.094 -0.020 0.000 1.281 165 V CA 1.217 63.502 62.300 -0.026 0.000 1.143 165 V CB 0.382 32.185 31.823 -0.033 0.000 0.892 165 V HN 0.511 nan 8.190 nan 0.000 0.441 166 G N -0.999 107.791 108.800 -0.016 0.000 2.417 166 G HA2 0.365 4.325 3.960 -0.000 0.000 0.334 166 G HA3 0.365 4.325 3.960 -0.000 0.000 0.334 166 G C 0.650 175.549 174.900 -0.001 0.000 1.150 166 G CA -0.362 44.734 45.100 -0.007 0.000 0.923 166 G HN -0.125 nan 8.290 nan 0.000 0.485 167 K N 0.317 120.719 120.400 0.003 0.000 2.173 167 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 167 K C 1.599 178.203 176.600 0.006 0.000 1.046 167 K CA 1.525 57.814 56.287 0.004 0.000 0.929 167 K CB -0.061 32.443 32.500 0.007 0.000 0.720 167 K HN 0.355 nan 8.250 nan 0.000 0.453 168 S N -1.350 114.357 115.700 0.012 0.000 2.754 168 S HA 0.290 4.760 4.470 -0.000 0.000 0.247 168 S C 0.123 174.737 174.600 0.024 0.000 1.031 168 S CA 0.513 58.723 58.200 0.017 0.000 1.014 168 S CB 0.212 63.425 63.200 0.022 0.000 0.918 168 S HN 0.501 nan 8.310 nan 0.000 0.519 169 G N 0.932 109.741 108.800 0.014 0.000 2.246 169 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 169 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 169 G C -0.090 174.823 174.900 0.022 0.000 1.055 169 G CA 0.339 45.446 45.100 0.011 0.000 0.851 169 G HN 0.622 nan 8.290 nan 0.000 0.500 170 V N 1.035 120.959 119.914 0.017 0.000 2.235 170 V HA 0.358 4.478 4.120 -0.000 0.000 0.266 170 V C 0.877 176.951 176.094 -0.034 0.000 1.055 170 V CA -0.178 62.131 62.300 0.015 0.000 0.844 170 V CB 1.287 33.145 31.823 0.058 0.000 1.097 170 V HN 0.387 nan 8.190 nan 0.000 0.453 171 S N 4.993 120.645 115.700 -0.080 0.000 2.671 171 S HA 0.246 4.716 4.470 -0.000 0.000 0.331 171 S C 0.933 175.473 174.600 -0.101 0.000 1.182 171 S CA -0.086 58.061 58.200 -0.089 0.000 1.276 171 S CB -0.312 62.822 63.200 -0.111 0.000 1.360 171 S HN 0.553 nan 8.310 nan 0.000 0.563 172 I N 3.785 124.315 120.570 -0.068 0.000 2.882 172 I HA -0.005 4.165 4.170 -0.000 0.000 0.276 172 I C 0.935 177.005 176.117 -0.079 0.000 1.096 172 I CA 0.080 61.340 61.300 -0.068 0.000 1.872 172 I CB -0.650 37.331 38.000 -0.031 0.000 1.383 172 I HN 0.416 nan 8.210 nan 0.000 0.758 173 K N 2.197 122.531 120.400 -0.109 0.000 2.285 173 K HA 0.170 4.490 4.320 -0.000 0.000 0.255 173 K C 0.416 176.951 176.600 -0.109 0.000 1.000 173 K CA 0.033 56.256 56.287 -0.106 0.000 0.887 173 K CB 0.705 33.129 32.500 -0.128 0.000 0.997 173 K HN 0.347 nan 8.250 nan 0.000 0.510 174 R N 0.364 120.812 120.500 -0.086 0.000 2.919 174 R HA 0.364 4.704 4.340 -0.000 0.000 0.260 174 R C -1.323 174.926 176.300 -0.086 0.000 1.067 174 R CA -0.933 55.127 56.100 -0.066 0.000 1.003 174 R CB 0.814 31.103 30.300 -0.017 0.000 1.192 174 R HN 0.296 nan 8.270 nan 0.000 0.488 175 L N 3.699 124.884 121.223 -0.064 0.000 2.265 175 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 175 L C -2.038 174.721 176.870 -0.186 0.000 1.058 175 L CA -1.946 52.803 54.840 -0.152 0.000 0.809 175 L CB 1.219 43.161 42.059 -0.195 0.000 1.179 175 L HN 0.527 nan 8.230 nan 0.000 0.429 176 P HA 0.057 nan 4.420 nan 0.000 0.267 176 P C -0.773 176.438 177.300 -0.150 0.000 1.209 176 P CA -0.165 62.864 63.100 -0.120 0.000 0.763 176 P CB 0.291 31.938 31.700 -0.088 0.000 0.816 177 T N 3.150 117.687 114.554 -0.029 0.000 3.316 177 T HA 0.081 4.431 4.350 -0.000 0.000 0.341 177 T C 1.231 175.967 174.700 0.060 0.000 1.397 177 T CA -0.340 61.790 62.100 0.049 0.000 1.085 177 T CB -0.309 68.633 68.868 0.124 0.000 1.160 177 T HN 0.473 nan 8.240 nan 0.000 0.694 178 E N 1.899 122.122 120.200 0.039 0.000 2.495 178 E HA -0.103 4.247 4.350 -0.000 0.000 0.204 178 E C 0.730 177.383 176.600 0.087 0.000 1.163 178 E CA 0.025 56.457 56.400 0.053 0.000 0.922 178 E CB -0.477 29.249 29.700 0.043 0.000 0.918 178 E HN 0.524 nan 8.360 nan 0.000 0.537 179 L N 0.833 122.120 121.223 0.105 0.000 2.395 179 L HA 0.152 4.492 4.340 -0.000 0.000 0.268 179 L C -0.640 176.300 176.870 0.117 0.000 1.223 179 L CA -0.104 54.809 54.840 0.121 0.000 1.093 179 L CB 0.374 42.499 42.059 0.110 0.000 1.349 179 L HN -0.062 nan 8.230 nan 0.000 0.427 180 Q N 4.929 124.789 119.800 0.100 0.000 2.421 180 Q HA 0.436 4.776 4.340 -0.000 0.000 0.242 180 Q C -0.503 175.519 176.000 0.038 0.000 1.024 180 Q CA -0.049 55.805 55.803 0.085 0.000 0.891 180 Q CB 0.782 29.554 28.738 0.056 0.000 1.222 180 Q HN 0.598 nan 8.270 nan 0.000 0.483 181 R N 2.747 123.251 120.500 0.007 0.000 3.190 181 R HA 0.089 4.429 4.340 -0.000 0.000 0.244 181 R C 0.124 176.274 176.300 -0.250 0.000 1.788 181 R CA -0.133 55.862 56.100 -0.175 0.000 1.160 181 R CB 0.297 30.396 30.300 -0.335 0.000 1.494 181 R HN 0.459 nan 8.270 nan 0.000 0.499 182 K N 1.501 121.856 120.400 -0.076 0.000 2.097 182 K HA -0.307 4.013 4.320 -0.000 0.000 0.223 182 K C 1.359 178.020 176.600 0.102 0.000 1.049 182 K CA 2.801 59.092 56.287 0.006 0.000 0.956 182 K CB -0.514 31.975 32.500 -0.019 0.000 0.746 182 K HN 0.554 nan 8.250 nan 0.000 0.461 183 F N 0.858 120.839 119.950 0.051 0.000 2.271 183 F HA -0.143 4.384 4.527 -0.000 0.000 0.302 183 F C 1.613 177.400 175.800 -0.022 0.000 1.063 183 F CA 1.051 59.048 58.000 -0.006 0.000 1.362 183 F CB -0.929 37.977 39.000 -0.157 0.000 1.060 183 F HN -0.045 nan 8.300 nan 0.000 0.521 184 L N -0.952 120.058 121.223 -0.355 0.000 2.353 184 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 184 L C 1.264 177.914 176.870 -0.367 0.000 1.133 184 L CA 0.889 55.507 54.840 -0.369 0.000 0.798 184 L CB -0.759 40.928 42.059 -0.619 0.000 0.922 184 L HN 0.161 nan 8.230 nan 0.000 0.445 185 F N -1.425 118.472 119.950 -0.088 0.000 2.660 185 F HA 0.173 4.700 4.527 -0.000 0.000 0.302 185 F C 0.665 176.456 175.800 -0.015 0.000 1.103 185 F CA -0.507 57.460 58.000 -0.056 0.000 1.340 185 F CB -0.117 38.849 39.000 -0.057 0.000 1.048 185 F HN -0.083 nan 8.300 nan 0.000 0.551 186 D N 0.171 120.673 120.400 0.169 0.000 2.391 186 D HA 0.100 4.740 4.640 -0.000 0.000 0.245 186 D C 0.753 177.112 176.300 0.098 0.000 1.069 186 D CA -0.304 53.778 54.000 0.137 0.000 0.831 186 D CB 1.295 42.193 40.800 0.164 0.000 1.204 186 D HN -0.079 nan 8.370 nan 0.000 0.503 187 D N 2.890 123.321 120.400 0.053 0.000 2.154 187 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 187 D C 2.118 178.438 176.300 0.033 0.000 1.003 187 D CA 1.194 55.203 54.000 0.015 0.000 0.849 187 D CB -0.359 40.450 40.800 0.015 0.000 0.942 187 D HN 0.284 nan 8.370 nan 0.000 0.446 188 V N 0.891 120.854 119.914 0.081 0.000 2.252 188 V HA -0.352 3.768 4.120 -0.000 0.000 0.255 188 V C 2.256 178.462 176.094 0.186 0.000 1.071 188 V CA 2.188 64.560 62.300 0.119 0.000 1.050 188 V CB -0.890 31.010 31.823 0.128 0.000 0.654 188 V HN 0.164 nan 8.190 nan 0.000 0.448 189 Y N 0.422 120.812 120.300 0.151 0.000 2.049 189 Y HA -0.273 4.277 4.550 -0.000 0.000 0.277 189 Y C 2.321 178.146 175.900 -0.125 0.000 1.143 189 Y CA 2.076 60.210 58.100 0.056 0.000 1.115 189 Y CB -0.709 37.759 38.460 0.014 0.000 0.975 189 Y HN 0.193 nan 8.280 nan 0.000 0.487 190 L N 0.849 121.892 121.223 -0.301 0.000 2.013 190 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 190 L C 2.144 178.795 176.870 -0.365 0.000 1.073 190 L CA 2.591 57.138 54.840 -0.488 0.000 0.753 190 L CB -1.350 40.469 42.059 -0.400 0.000 0.890 190 L HN 0.415 nan 8.230 nan 0.000 0.432 191 D N -0.436 119.849 120.400 -0.192 0.000 2.087 191 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 191 D C 2.172 178.413 176.300 -0.098 0.000 0.993 191 D CA 1.576 55.505 54.000 -0.118 0.000 0.828 191 D CB -0.007 40.764 40.800 -0.048 0.000 0.968 191 D HN 0.368 nan 8.370 nan 0.000 0.448 192 K N 0.196 120.554 120.400 -0.070 0.000 2.026 192 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 192 K C 2.120 178.666 176.600 -0.089 0.000 1.048 192 K CA 1.047 57.317 56.287 -0.028 0.000 0.929 192 K CB -0.148 32.393 32.500 0.070 0.000 0.713 192 K HN 0.194 nan 8.250 nan 0.000 0.439 193 E N 0.618 120.663 120.200 -0.259 0.000 2.401 193 E HA -0.145 4.204 4.350 -0.000 0.000 0.199 193 E C 1.649 178.186 176.600 -0.105 0.000 1.023 193 E CA 0.427 56.663 56.400 -0.273 0.000 0.859 193 E CB 0.056 29.369 29.700 -0.644 0.000 0.780 193 E HN 0.316 nan 8.360 nan 0.000 0.523 194 I N 0.610 121.117 120.570 -0.106 0.000 2.406 194 I HA -0.165 4.005 4.170 -0.000 0.000 0.249 194 I C 1.892 178.077 176.117 0.113 0.000 1.122 194 I CA 0.794 62.140 61.300 0.078 0.000 1.431 194 I CB -0.067 37.953 38.000 0.032 0.000 1.087 194 I HN 0.089 nan 8.210 nan 0.000 0.424 195 E N 0.793 121.027 120.200 0.057 0.000 2.333 195 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 195 E C 1.584 178.227 176.600 0.072 0.000 1.007 195 E CA 0.495 56.933 56.400 0.063 0.000 0.845 195 E CB 0.077 29.807 29.700 0.050 0.000 0.766 195 E HN 0.236 nan 8.360 nan 0.000 0.507 196 K N 0.603 121.052 120.400 0.081 0.000 2.555 196 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 196 K C 0.260 176.920 176.600 0.099 0.000 1.032 196 K CA 0.321 56.662 56.287 0.089 0.000 1.004 196 K CB 0.271 32.830 32.500 0.098 0.000 0.804 196 K HN -0.025 nan 8.250 nan 0.000 0.496 197 V N -0.369 119.611 119.914 0.110 0.000 3.126 197 V HA 0.306 4.426 4.120 -0.000 0.000 0.314 197 V C -0.183 175.942 176.094 0.051 0.000 1.138 197 V CA -0.875 61.471 62.300 0.077 0.000 1.034 197 V CB 2.273 34.142 31.823 0.078 0.000 1.075 197 V HN -0.125 nan 8.190 nan 0.000 0.442 198 T N 2.936 117.504 114.554 0.024 0.000 2.864 198 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 198 T C -0.513 174.178 174.700 -0.015 0.000 1.011 198 T CA -0.036 62.074 62.100 0.017 0.000 0.975 198 T CB 0.442 69.328 68.868 0.030 0.000 0.962 198 T HN 0.355 nan 8.240 nan 0.000 0.448 199 I N 2.819 123.378 120.570 -0.019 0.000 2.498 199 I HA 0.573 4.743 4.170 -0.000 0.000 0.301 199 I C 0.238 176.341 176.117 -0.022 0.000 0.984 199 I CA -0.660 60.614 61.300 -0.043 0.000 1.204 199 I CB 1.563 39.537 38.000 -0.043 0.000 1.362 199 I HN 0.541 nan 8.210 nan 0.000 0.471 200 E N 4.543 124.727 120.200 -0.026 0.000 2.343 200 E HA 0.487 4.837 4.350 -0.000 0.000 0.286 200 E C -1.402 175.196 176.600 -0.003 0.000 0.915 200 E CA -0.795 55.599 56.400 -0.011 0.000 0.784 200 E CB 1.885 31.579 29.700 -0.009 0.000 1.251 200 E HN 0.722 nan 8.360 nan 0.000 0.407 201 A N 4.025 126.850 122.820 0.008 0.000 2.555 201 A HA 0.158 4.478 4.320 -0.000 0.000 0.233 201 A C 0.440 178.043 177.584 0.031 0.000 1.060 201 A CA -0.016 52.039 52.037 0.030 0.000 0.759 201 A CB 0.290 19.311 19.000 0.034 0.000 0.995 201 A HN 0.581 nan 8.150 nan 0.000 0.506 202 R N 0.718 121.248 120.500 0.051 0.000 2.726 202 R HA 0.146 4.486 4.340 -0.000 0.000 0.272 202 R C 1.221 177.537 176.300 0.025 0.000 1.097 202 R CA -0.222 55.898 56.100 0.034 0.000 1.198 202 R CB 0.217 30.540 30.300 0.039 0.000 1.114 202 R HN 0.818 nan 8.270 nan 0.000 0.550 203 K N 0.126 120.533 120.400 0.012 0.000 2.283 203 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 203 K C 1.176 177.780 176.600 0.008 0.000 1.048 203 K CA 1.573 57.864 56.287 0.007 0.000 0.948 203 K CB 0.163 32.662 32.500 -0.002 0.000 0.742 203 K HN 0.540 nan 8.250 nan 0.000 0.458 204 S N 0.348 116.053 115.700 0.008 0.000 2.593 204 S HA 0.075 4.545 4.470 -0.000 0.000 0.236 204 S C -0.267 174.337 174.600 0.007 0.000 0.991 204 S CA -0.558 57.642 58.200 0.001 0.000 0.963 204 S CB -0.351 62.842 63.200 -0.012 0.000 0.865 204 S HN 0.379 nan 8.310 nan 0.000 0.488 205 N N -0.804 117.918 118.700 0.036 0.000 3.951 205 N HA 0.251 4.991 4.740 -0.000 0.000 0.222 205 N C -3.157 172.442 175.510 0.148 0.000 1.352 205 N CA -1.046 52.053 53.050 0.082 0.000 0.852 205 N CB -0.029 38.480 38.487 0.036 0.000 1.444 205 N HN -0.137 nan 8.380 nan 0.000 0.473 206 P HA 0.003 nan 4.420 nan 0.000 0.237 206 P C -0.493 176.901 177.300 0.157 0.000 1.178 206 P CA 0.677 63.865 63.100 0.147 0.000 0.766 206 P CB -0.150 31.606 31.700 0.094 0.000 0.876 207 Y N 3.669 123.971 120.300 0.004 0.000 2.650 207 Y HA 0.096 4.646 4.550 -0.000 0.000 0.342 207 Y C -1.289 174.607 175.900 -0.006 0.000 1.110 207 Y CA -3.043 55.058 58.100 0.003 0.000 1.438 207 Y CB -0.938 37.526 38.460 0.007 0.000 1.181 207 Y HN 0.108 nan 8.280 nan 0.000 0.526 208 P HA -0.062 nan 4.420 nan 0.000 0.265 208 P C -0.802 176.501 177.300 0.006 0.000 1.187 208 P CA 0.156 63.264 63.100 0.014 0.000 0.766 208 P CB 0.920 32.605 31.700 -0.025 0.000 0.820 209 Q N 1.418 121.200 119.800 -0.031 0.000 2.377 209 Q HA 0.451 4.791 4.340 -0.000 0.000 0.279 209 Q C -0.751 175.175 176.000 -0.123 0.000 1.049 209 Q CA -0.875 54.886 55.803 -0.070 0.000 0.825 209 Q CB 1.597 30.326 28.738 -0.015 0.000 1.401 209 Q HN 0.298 nan 8.270 nan 0.000 0.404 210 I N 1.154 121.579 120.570 -0.242 0.000 2.587 210 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 210 I C 1.047 177.161 176.117 -0.004 0.000 1.134 210 I CA 0.758 61.910 61.300 -0.246 0.000 1.410 210 I CB 0.977 38.589 38.000 -0.647 0.000 1.392 210 I HN 0.648 nan 8.210 nan 0.000 0.545 211 S N 4.447 120.155 115.700 0.014 0.000 2.371 211 S HA 0.175 4.645 4.470 -0.000 0.000 0.219 211 S C 0.615 175.285 174.600 0.117 0.000 1.040 211 S CA 0.667 58.887 58.200 0.034 0.000 0.958 211 S CB 0.222 63.425 63.200 0.005 0.000 0.860 211 S HN 0.624 nan 8.310 nan 0.000 0.487 212 E N 0.863 121.158 120.200 0.158 0.000 2.275 212 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 212 E C -1.669 175.050 176.600 0.199 0.000 0.882 212 E CA -0.240 56.295 56.400 0.226 0.000 0.758 212 E CB 1.848 31.611 29.700 0.106 0.000 1.195 212 E HN 0.186 nan 8.360 nan 0.000 0.419 213 S N 1.117 116.980 115.700 0.273 0.000 2.789 213 S HA 0.223 4.693 4.470 -0.000 0.000 0.286 213 S C -0.505 174.128 174.600 0.055 0.000 1.153 213 S CA -0.651 57.567 58.200 0.030 0.000 1.084 213 S CB 0.293 63.305 63.200 -0.315 0.000 1.036 213 S HN 0.339 nan 8.310 nan 0.000 0.484 214 S N 5.589 121.327 115.700 0.062 0.000 4.120 214 S HA 0.393 4.863 4.470 -0.000 0.000 0.196 214 S C -0.066 174.558 174.600 0.040 0.000 1.447 214 S CA -0.631 57.603 58.200 0.056 0.000 0.939 214 S CB -0.710 62.527 63.200 0.062 0.000 1.496 214 S HN 0.721 nan 8.310 nan 0.000 0.460 215 L N 3.091 124.302 121.223 -0.019 0.000 2.287 215 L HA 0.578 4.918 4.340 -0.000 0.000 0.287 215 L C -0.555 176.239 176.870 -0.126 0.000 1.022 215 L CA -0.636 54.183 54.840 -0.034 0.000 0.814 215 L CB 1.338 43.333 42.059 -0.108 0.000 1.217 215 L HN 0.465 nan 8.230 nan 0.000 0.420 216 L N 2.129 123.374 121.223 0.036 0.000 2.341 216 L HA 0.396 4.736 4.340 -0.000 0.000 0.267 216 L C 0.443 177.485 176.870 0.286 0.000 1.009 216 L CA -0.741 54.138 54.840 0.065 0.000 0.819 216 L CB 1.898 44.039 42.059 0.137 0.000 1.323 216 L HN 0.407 nan 8.230 nan 0.000 0.425 217 F N 0.486 120.584 119.950 0.247 0.000 2.120 217 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 217 F C 2.301 178.361 175.800 0.435 0.000 1.095 217 F CA 1.484 59.771 58.000 0.478 0.000 1.249 217 F CB -0.357 38.759 39.000 0.193 0.000 0.995 217 F HN 0.503 nan 8.300 nan 0.000 0.480 218 K N 0.279 120.941 120.400 0.438 0.000 2.071 218 K HA -0.289 4.031 4.320 -0.000 0.000 0.217 218 K C 1.661 178.413 176.600 0.253 0.000 1.054 218 K CA 2.061 58.515 56.287 0.278 0.000 0.937 218 K CB -0.790 31.824 32.500 0.190 0.000 0.719 218 K HN 0.302 nan 8.250 nan 0.000 0.454 219 D N 0.592 121.138 120.400 0.244 0.000 2.204 219 D HA -0.254 4.386 4.640 -0.000 0.000 0.189 219 D C 1.909 178.250 176.300 0.069 0.000 1.006 219 D CA 1.944 56.045 54.000 0.169 0.000 0.855 219 D CB -0.444 40.461 40.800 0.174 0.000 0.946 219 D HN 0.343 nan 8.370 nan 0.000 0.448 220 A N 0.937 123.760 122.820 0.005 0.000 1.986 220 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 220 A C 2.531 179.982 177.584 -0.221 0.000 1.171 220 A CA 1.085 52.897 52.037 -0.374 0.000 0.640 220 A CB -0.846 17.780 19.000 -0.623 0.000 0.811 220 A HN 0.259 nan 8.150 nan 0.000 0.451 221 L N -0.326 120.940 121.223 0.071 0.000 2.021 221 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 221 L C 2.211 179.239 176.870 0.262 0.000 1.074 221 L CA 1.854 56.806 54.840 0.186 0.000 0.760 221 L CB -1.024 41.156 42.059 0.201 0.000 0.889 221 L HN 0.353 nan 8.230 nan 0.000 0.433 222 D N -0.436 120.121 120.400 0.263 0.000 2.133 222 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 222 D C 1.932 178.303 176.300 0.119 0.000 0.997 222 D CA 1.671 55.797 54.000 0.211 0.000 0.840 222 D CB -0.371 40.547 40.800 0.198 0.000 0.947 222 D HN 0.405 nan 8.370 nan 0.000 0.452 223 Y N -0.027 120.168 120.300 -0.175 0.000 2.578 223 Y HA 0.145 4.695 4.550 -0.000 0.000 0.297 223 Y C 1.363 177.186 175.900 -0.129 0.000 1.176 223 Y CA 0.144 58.108 58.100 -0.226 0.000 1.315 223 Y CB -0.665 37.462 38.460 -0.555 0.000 1.031 223 Y HN -0.048 nan 8.280 nan 0.000 0.524 224 M N -0.660 118.987 119.600 0.078 0.000 2.792 224 M HA 0.357 4.837 4.480 -0.000 0.000 0.294 224 M C -0.374 175.950 176.300 0.040 0.000 1.215 224 M CA -0.705 54.654 55.300 0.097 0.000 0.883 224 M CB 1.574 34.257 32.600 0.138 0.000 1.620 224 M HN -0.121 nan 8.290 nan 0.000 0.511 225 E N 0.359 120.559 120.200 0.000 0.000 2.171 225 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 225 E C -0.298 176.132 176.600 -0.283 0.000 0.916 225 E CA -0.418 55.907 56.400 -0.124 0.000 0.774 225 E CB 1.719 31.380 29.700 -0.065 0.000 1.128 225 E HN 0.478 nan 8.360 nan 0.000 0.403 226 K N 0.676 120.740 120.400 -0.561 0.000 2.520 226 K HA -0.133 4.187 4.320 -0.000 0.000 0.197 226 K C 1.157 177.606 176.600 -0.251 0.000 1.044 226 K CA 1.141 56.959 56.287 -0.782 0.000 0.938 226 K CB -0.061 32.091 32.500 -0.581 0.000 0.767 226 K HN 0.369 nan 8.250 nan 0.000 0.481 227 T N 0.320 114.804 114.554 -0.117 0.000 3.037 227 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 227 T C 0.755 175.481 174.700 0.044 0.000 1.073 227 T CA 0.049 62.135 62.100 -0.023 0.000 1.091 227 T CB 0.211 69.061 68.868 -0.031 0.000 0.935 227 T HN 0.256 nan 8.240 nan 0.000 0.488 228 S N 2.022 117.764 115.700 0.070 0.000 2.585 228 S HA 0.172 4.642 4.470 -0.000 0.000 0.273 228 S C 1.699 176.405 174.600 0.177 0.000 1.339 228 S CA -0.186 58.081 58.200 0.112 0.000 1.028 228 S CB 1.173 64.438 63.200 0.109 0.000 0.906 228 S HN 0.385 nan 8.310 nan 0.000 0.528 229 S N 0.611 116.403 115.700 0.152 0.000 2.419 229 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 229 S C 0.991 175.728 174.600 0.228 0.000 1.016 229 S CA 1.202 59.508 58.200 0.176 0.000 0.974 229 S CB -0.645 62.637 63.200 0.136 0.000 0.786 229 S HN 0.703 nan 8.310 nan 0.000 0.492 230 D N 0.983 121.521 120.400 0.230 0.000 2.087 230 D HA -0.125 4.515 4.640 -0.000 0.000 0.192 230 D C 1.599 178.145 176.300 0.410 0.000 0.993 230 D CA 1.550 55.736 54.000 0.310 0.000 0.828 230 D CB -0.834 40.089 40.800 0.205 0.000 0.968 230 D HN 0.521 nan 8.370 nan 0.000 0.448 231 Y N 1.924 122.348 120.300 0.206 0.000 2.181 231 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 231 Y C 1.922 178.004 175.900 0.303 0.000 1.179 231 Y CA 1.692 59.928 58.100 0.227 0.000 1.179 231 Y CB -0.228 38.324 38.460 0.152 0.000 0.973 231 Y HN -0.014 nan 8.280 nan 0.000 0.519 232 N N 0.215 119.142 118.700 0.377 0.000 2.051 232 N HA -0.207 4.533 4.740 -0.000 0.000 0.192 232 N C 1.985 177.644 175.510 0.248 0.000 1.049 232 N CA 1.532 54.812 53.050 0.383 0.000 0.845 232 N CB -1.016 37.721 38.487 0.417 0.000 1.031 232 N HN 0.434 nan 8.380 nan 0.000 0.425 233 L N 0.186 121.535 121.223 0.211 0.000 2.034 233 L HA -0.187 4.153 4.340 -0.000 0.000 0.217 233 L C 2.059 178.885 176.870 -0.073 0.000 1.077 233 L CA 1.758 56.612 54.840 0.024 0.000 0.769 233 L CB -0.481 41.528 42.059 -0.082 0.000 0.890 233 L HN 0.216 nan 8.230 nan 0.000 0.435 234 W N -0.073 121.219 121.300 -0.014 0.000 2.413 234 W HA -0.120 4.540 4.660 -0.000 0.000 0.315 234 W C 2.778 179.226 176.519 -0.118 0.000 1.186 234 W CA 1.482 58.868 57.345 0.068 0.000 1.326 234 W CB -0.764 28.781 29.460 0.142 0.000 1.153 234 W HN 0.023 nan 8.180 nan 0.000 0.489 235 K N 0.622 120.997 120.400 -0.042 0.000 2.127 235 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 235 K C 1.906 178.300 176.600 -0.343 0.000 1.047 235 K CA 1.680 57.832 56.287 -0.225 0.000 0.927 235 K CB -0.964 31.355 32.500 -0.302 0.000 0.716 235 K HN 0.093 nan 8.250 nan 0.000 0.450 236 L N 0.321 121.284 121.223 -0.434 0.000 1.976 236 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 236 L C 1.975 178.439 176.870 -0.677 0.000 1.071 236 L CA 2.203 56.581 54.840 -0.769 0.000 0.746 236 L CB -1.020 40.634 42.059 -0.675 0.000 0.890 236 L HN 0.237 nan 8.230 nan 0.000 0.432 237 S N -0.963 114.375 115.700 -0.604 0.000 2.365 237 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 237 S C 2.101 176.301 174.600 -0.667 0.000 1.039 237 S CA 1.592 59.328 58.200 -0.772 0.000 1.033 237 S CB -0.838 61.385 63.200 -1.629 0.000 0.887 237 S HN 0.629 nan 8.310 nan 0.000 0.447 238 S N 0.649 116.063 115.700 -0.476 0.000 2.440 238 S HA -0.065 4.405 4.470 -0.000 0.000 0.240 238 S C 1.580 176.074 174.600 -0.176 0.000 1.014 238 S CA 0.914 59.047 58.200 -0.113 0.000 0.980 238 S CB -0.444 62.776 63.200 0.034 0.000 0.775 238 S HN 0.471 nan 8.310 nan 0.000 0.499 239 I N 0.205 120.561 120.570 -0.357 0.000 2.556 239 I HA -0.019 4.151 4.170 -0.000 0.000 0.251 239 I C 1.979 177.794 176.117 -0.504 0.000 1.105 239 I CA 0.636 61.705 61.300 -0.386 0.000 1.436 239 I CB -0.248 37.458 38.000 -0.490 0.000 1.139 239 I HN 0.254 nan 8.210 nan 0.000 0.438 240 L N -0.294 120.460 121.223 -0.782 0.000 2.141 240 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 240 L C 2.026 178.277 176.870 -1.032 0.000 1.094 240 L CA 1.611 55.714 54.840 -1.227 0.000 0.763 240 L CB -0.361 40.620 42.059 -1.797 0.000 0.908 240 L HN 0.201 nan 8.230 nan 0.000 0.437 241 F N -2.184 117.609 119.950 -0.261 0.000 2.557 241 F HA 0.135 4.662 4.527 -0.000 0.000 0.278 241 F C 1.246 177.046 175.800 0.000 0.000 1.051 241 F CA -0.737 57.226 58.000 -0.061 0.000 1.357 241 F CB -0.034 38.959 39.000 -0.012 0.000 1.104 241 F HN -0.146 nan 8.300 nan 0.000 0.654 242 D N 3.899 124.410 120.400 0.184 0.000 2.571 242 D HA -0.034 4.606 4.640 -0.000 0.000 0.231 242 D C -2.353 173.994 176.300 0.078 0.000 1.133 242 D CA -0.778 53.313 54.000 0.152 0.000 0.862 242 D CB 0.715 41.594 40.800 0.132 0.000 1.179 242 D HN -0.035 nan 8.370 nan 0.000 0.474 243 P HA 0.011 nan 4.420 nan 0.000 0.271 243 P C -0.278 177.051 177.300 0.049 0.000 1.233 243 P CA -0.370 62.767 63.100 0.061 0.000 0.764 243 P CB 0.614 32.352 31.700 0.064 0.000 0.825 244 V N 4.057 123.996 119.914 0.042 0.000 2.493 244 V HA 0.036 4.156 4.120 -0.000 0.000 0.292 244 V C 1.074 177.210 176.094 0.070 0.000 1.016 244 V CA 0.610 62.940 62.300 0.049 0.000 1.097 244 V CB -0.159 31.694 31.823 0.050 0.000 0.947 244 V HN 0.700 nan 8.190 nan 0.000 0.479 245 S N 5.031 120.773 115.700 0.071 0.000 2.622 245 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 245 S C -0.864 173.791 174.600 0.092 0.000 1.197 245 S CA -0.718 57.528 58.200 0.077 0.000 1.146 245 S CB 0.276 63.502 63.200 0.043 0.000 1.007 245 S HN 0.583 nan 8.310 nan 0.000 0.478 246 Y N 5.762 126.075 120.300 0.022 0.000 2.511 246 Y HA 0.254 4.804 4.550 -0.000 0.000 0.332 246 Y C -0.705 175.202 175.900 0.011 0.000 1.177 246 Y CA -1.041 57.079 58.100 0.034 0.000 1.422 246 Y CB 0.532 39.022 38.460 0.051 0.000 1.271 246 Y HN 0.504 nan 8.280 nan 0.000 0.550 247 P HA -0.191 nan 4.420 nan 0.000 0.202 247 P C -0.519 176.516 177.300 -0.441 0.000 1.189 247 P CA 1.178 63.927 63.100 -0.585 0.000 0.921 247 P CB -0.184 31.056 31.700 -0.766 0.000 0.756 248 Y N 0.991 121.127 120.300 -0.274 0.000 2.544 248 Y HA 0.098 4.648 4.550 -0.000 0.000 0.330 248 Y C 1.318 177.358 175.900 0.234 0.000 1.136 248 Y CA -0.240 57.880 58.100 0.033 0.000 1.417 248 Y CB -0.154 38.351 38.460 0.075 0.000 1.229 248 Y HN -0.112 nan 8.280 nan 0.000 0.532 249 K N 2.993 123.544 120.400 0.252 0.000 2.412 249 K HA 0.209 4.529 4.320 -0.000 0.000 0.281 249 K C -0.241 176.474 176.600 0.191 0.000 1.027 249 K CA 0.039 56.446 56.287 0.200 0.000 0.989 249 K CB 0.643 33.211 32.500 0.114 0.000 0.935 249 K HN 0.622 nan 8.250 nan 0.000 0.475 250 T N 2.286 116.926 114.554 0.145 0.000 2.861 250 T HA 0.041 4.391 4.350 -0.000 0.000 0.287 250 T C 0.999 175.725 174.700 0.043 0.000 1.003 250 T CA -0.699 61.452 62.100 0.084 0.000 0.977 250 T CB 1.931 70.825 68.868 0.044 0.000 0.996 250 T HN 0.482 nan 8.240 nan 0.000 0.448 251 D N 2.430 122.851 120.400 0.034 0.000 2.137 251 D HA -0.147 4.493 4.640 -0.000 0.000 0.189 251 D C 0.892 177.197 176.300 0.008 0.000 0.998 251 D CA 1.247 55.260 54.000 0.021 0.000 0.839 251 D CB 0.013 40.824 40.800 0.017 0.000 0.962 251 D HN 0.471 nan 8.370 nan 0.000 0.446 252 N N 1.213 119.912 118.700 -0.002 0.000 2.414 252 N HA -0.093 4.647 4.740 -0.000 0.000 0.268 252 N C 0.164 175.660 175.510 -0.023 0.000 1.286 252 N CA 0.377 53.419 53.050 -0.014 0.000 0.896 252 N CB 0.649 39.124 38.487 -0.021 0.000 1.093 252 N HN 0.070 nan 8.380 nan 0.000 0.480 253 D N 2.086 122.476 120.400 -0.017 0.000 2.240 253 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 253 D C 1.175 177.460 176.300 -0.026 0.000 0.963 253 D CA 0.555 54.544 54.000 -0.019 0.000 0.863 253 D CB 0.373 41.168 40.800 -0.009 0.000 0.973 253 D HN 0.579 nan 8.370 nan 0.000 0.501 254 Q N 0.617 120.403 119.800 -0.023 0.000 2.234 254 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 254 Q C 2.292 178.271 176.000 -0.035 0.000 0.980 254 Q CA 0.468 56.257 55.803 -0.023 0.000 0.869 254 Q CB -0.327 28.399 28.738 -0.019 0.000 0.912 254 Q HN 0.216 nan 8.270 nan 0.000 0.436 255 V N 0.932 120.817 119.914 -0.048 0.000 2.256 255 V HA -0.220 3.900 4.120 -0.000 0.000 0.240 255 V C 2.464 178.495 176.094 -0.105 0.000 1.036 255 V CA 1.846 64.102 62.300 -0.073 0.000 1.008 255 V CB -0.488 31.288 31.823 -0.079 0.000 0.648 255 V HN 0.331 nan 8.190 nan 0.000 0.453 256 K N -0.516 119.814 120.400 -0.118 0.000 2.059 256 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 256 K C 2.160 178.707 176.600 -0.087 0.000 1.050 256 K CA 2.092 58.292 56.287 -0.145 0.000 0.927 256 K CB -0.216 32.232 32.500 -0.087 0.000 0.714 256 K HN 0.224 nan 8.250 nan 0.000 0.447 257 M N -0.017 119.553 119.600 -0.049 0.000 2.279 257 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 257 M C 2.228 178.512 176.300 -0.026 0.000 1.062 257 M CA 1.446 56.731 55.300 -0.026 0.000 1.099 257 M CB -0.748 31.843 32.600 -0.015 0.000 1.394 257 M HN 0.357 nan 8.290 nan 0.000 0.426 258 A N -0.303 122.492 122.820 -0.042 0.000 1.975 258 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 258 A C 2.229 179.788 177.584 -0.042 0.000 1.170 258 A CA 0.473 52.488 52.037 -0.037 0.000 0.656 258 A CB -0.380 18.594 19.000 -0.042 0.000 0.821 258 A HN 0.390 nan 8.150 nan 0.000 0.449 259 L N -0.255 120.925 121.223 -0.073 0.000 1.961 259 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 259 L C 2.551 179.414 176.870 -0.012 0.000 1.075 259 L CA 1.420 56.216 54.840 -0.073 0.000 0.749 259 L CB -0.833 41.110 42.059 -0.194 0.000 0.890 259 L HN 0.373 nan 8.230 nan 0.000 0.433 260 L N 0.169 121.389 121.223 -0.005 0.000 2.051 260 L HA -0.288 4.052 4.340 -0.000 0.000 0.214 260 L C 2.667 179.558 176.870 0.035 0.000 1.076 260 L CA 1.729 56.591 54.840 0.037 0.000 0.758 260 L CB -0.919 41.162 42.059 0.036 0.000 0.890 260 L HN 0.336 nan 8.230 nan 0.000 0.433 261 K N 1.378 121.792 120.400 0.022 0.000 2.044 261 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 261 K C 2.052 178.688 176.600 0.059 0.000 1.049 261 K CA 2.208 58.517 56.287 0.036 0.000 0.927 261 K CB -0.271 32.241 32.500 0.019 0.000 0.713 261 K HN 0.138 nan 8.250 nan 0.000 0.443 262 K N 0.367 120.791 120.400 0.040 0.000 2.044 262 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 262 K C 2.179 178.833 176.600 0.089 0.000 1.049 262 K CA 1.408 57.727 56.287 0.054 0.000 0.945 262 K CB -0.216 32.281 32.500 -0.005 0.000 0.724 262 K HN 0.391 nan 8.250 nan 0.000 0.440 263 E N 0.654 120.895 120.200 0.069 0.000 2.108 263 E HA -0.333 4.016 4.350 -0.000 0.000 0.203 263 E C 2.073 178.708 176.600 0.058 0.000 1.022 263 E CA 1.817 58.262 56.400 0.076 0.000 0.823 263 E CB -0.112 29.642 29.700 0.090 0.000 0.744 263 E HN 0.260 nan 8.360 nan 0.000 0.456 264 R N -0.415 120.110 120.500 0.043 0.000 2.120 264 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 264 R C 2.646 178.940 176.300 -0.009 0.000 1.123 264 R CA 1.648 57.741 56.100 -0.011 0.000 0.975 264 R CB -0.374 29.912 30.300 -0.023 0.000 0.866 264 R HN 0.386 nan 8.270 nan 0.000 0.446 265 H N 0.364 119.416 119.070 -0.030 0.000 2.256 265 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 265 H C 1.953 177.267 175.328 -0.024 0.000 1.071 265 H CA 2.241 58.273 56.048 -0.027 0.000 1.280 265 H CB -0.471 29.282 29.762 -0.014 0.000 1.370 265 H HN 0.356 nan 8.280 nan 0.000 0.490 266 C N 1.820 121.263 119.300 0.238 0.000 2.386 266 C HA -0.134 4.326 4.460 -0.000 0.000 0.279 266 C C 2.908 177.934 174.990 0.061 0.000 1.208 266 C CA 0.711 59.823 59.018 0.158 0.000 1.747 266 C CB -1.058 26.749 27.740 0.111 0.000 2.046 266 C HN 0.574 nan 8.230 nan 0.000 0.453 267 R N 0.417 120.938 120.500 0.035 0.000 2.190 267 R HA -0.243 4.097 4.340 -0.000 0.000 0.255 267 R C 2.042 178.330 176.300 -0.020 0.000 1.143 267 R CA 2.024 58.126 56.100 0.002 0.000 0.965 267 R CB -1.216 29.062 30.300 -0.038 0.000 0.889 267 R HN 0.703 nan 8.270 nan 0.000 0.448 268 L N 0.293 121.461 121.223 -0.092 0.000 2.049 268 L HA -0.135 4.205 4.340 -0.000 0.000 0.203 268 L C 2.585 179.479 176.870 0.040 0.000 1.074 268 L CA 2.133 56.905 54.840 -0.113 0.000 0.749 268 L CB -0.591 41.313 42.059 -0.258 0.000 0.907 268 L HN 0.324 nan 8.230 nan 0.000 0.439 269 T N -3.481 111.052 114.554 -0.034 0.000 2.684 269 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 269 T C 1.953 176.695 174.700 0.071 0.000 1.036 269 T CA 1.622 63.726 62.100 0.007 0.000 1.148 269 T CB -0.912 67.942 68.868 -0.024 0.000 0.863 269 T HN 0.359 nan 8.240 nan 0.000 0.436 270 S N 0.461 116.208 115.700 0.079 0.000 2.420 270 S HA -0.101 4.369 4.470 -0.000 0.000 0.237 270 S C 1.356 176.037 174.600 0.135 0.000 1.023 270 S CA 1.425 59.676 58.200 0.085 0.000 0.991 270 S CB -0.601 62.648 63.200 0.082 0.000 0.792 270 S HN 0.784 nan 8.310 nan 0.000 0.488 271 W N 2.196 123.471 121.300 -0.042 0.000 2.418 271 W HA 0.013 4.673 4.660 -0.000 0.000 0.319 271 W C 1.655 178.150 176.519 -0.040 0.000 1.183 271 W CA 0.937 58.262 57.345 -0.033 0.000 1.327 271 W CB -0.566 28.869 29.460 -0.041 0.000 1.163 271 W HN 0.158 nan 8.180 nan 0.000 0.479 272 I N 0.915 121.612 120.570 0.212 0.000 2.381 272 I HA -0.347 3.823 4.170 -0.000 0.000 0.255 272 I C 2.030 178.019 176.117 -0.214 0.000 1.140 272 I CA 1.274 62.491 61.300 -0.138 0.000 1.404 272 I CB -1.214 36.808 38.000 0.037 0.000 1.075 272 I HN -0.078 nan 8.210 nan 0.000 0.433 273 V N 0.297 120.146 119.914 -0.109 0.000 2.407 273 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 273 V C 2.463 178.460 176.094 -0.162 0.000 1.055 273 V CA 2.214 64.446 62.300 -0.114 0.000 1.049 273 V CB -0.493 31.294 31.823 -0.060 0.000 0.662 273 V HN 0.408 nan 8.190 nan 0.000 0.455 274 S N -0.974 114.608 115.700 -0.196 0.000 2.436 274 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 274 S C 1.922 176.341 174.600 -0.302 0.000 1.014 274 S CA 0.644 58.716 58.200 -0.213 0.000 0.950 274 S CB -0.140 62.955 63.200 -0.176 0.000 0.784 274 S HN 0.572 nan 8.310 nan 0.000 0.504 275 Q N 0.470 119.992 119.800 -0.462 0.000 2.311 275 Q HA 0.213 4.553 4.340 -0.000 0.000 0.203 275 Q C 1.463 177.268 176.000 -0.325 0.000 0.954 275 Q CA 0.746 56.257 55.803 -0.486 0.000 0.885 275 Q CB -0.053 28.211 28.738 -0.789 0.000 0.963 275 Q HN 0.545 nan 8.270 nan 0.000 0.471 276 I N -0.293 120.112 120.570 -0.276 0.000 4.018 276 I HA 0.087 4.257 4.170 -0.000 0.000 0.337 276 I C 1.801 177.815 176.117 -0.172 0.000 1.327 276 I CA 0.052 61.227 61.300 -0.209 0.000 1.100 276 I CB 0.139 38.028 38.000 -0.184 0.000 1.025 276 I HN 0.064 nan 8.210 nan 0.000 0.396 277 G N 3.285 111.980 108.800 -0.174 0.000 2.511 277 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 277 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 277 G C -0.198 174.620 174.900 -0.135 0.000 1.218 277 G CA 0.991 46.002 45.100 -0.149 0.000 0.788 277 G HN 0.245 nan 8.290 nan 0.000 0.560 278 P HA -0.162 nan 4.420 nan 0.000 0.214 278 P C 1.514 178.744 177.300 -0.117 0.000 1.163 278 P CA 1.844 64.879 63.100 -0.108 0.000 0.889 278 P CB -0.153 31.488 31.700 -0.099 0.000 0.790 279 E N -0.603 119.518 120.200 -0.133 0.000 2.068 279 E HA -0.203 4.147 4.350 -0.000 0.000 0.207 279 E C 2.095 178.596 176.600 -0.165 0.000 1.032 279 E CA 1.488 57.798 56.400 -0.150 0.000 0.839 279 E CB -0.234 29.368 29.700 -0.163 0.000 0.758 279 E HN 0.082 nan 8.360 nan 0.000 0.457 280 I N 0.622 121.100 120.570 -0.153 0.000 2.270 280 I HA -0.158 4.012 4.170 -0.000 0.000 0.239 280 I C 2.324 178.367 176.117 -0.123 0.000 1.080 280 I CA 1.008 62.224 61.300 -0.140 0.000 1.383 280 I CB -1.233 36.702 38.000 -0.109 0.000 1.097 280 I HN 0.220 nan 8.210 nan 0.000 0.420 281 E N 0.763 120.881 120.200 -0.136 0.000 2.095 281 E HA -0.331 4.019 4.350 -0.000 0.000 0.212 281 E C 2.085 178.638 176.600 -0.077 0.000 1.044 281 E CA 2.152 58.477 56.400 -0.125 0.000 0.857 281 E CB -0.270 29.358 29.700 -0.121 0.000 0.764 281 E HN 0.447 nan 8.360 nan 0.000 0.462 282 E N 1.188 121.341 120.200 -0.079 0.000 2.072 282 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 282 E C 1.935 178.501 176.600 -0.056 0.000 0.985 282 E CA 1.101 57.465 56.400 -0.060 0.000 0.801 282 E CB -0.067 29.593 29.700 -0.067 0.000 0.750 282 E HN 0.072 nan 8.360 nan 0.000 0.452 283 K N 0.397 120.748 120.400 -0.083 0.000 2.519 283 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 283 K C 1.874 178.458 176.600 -0.028 0.000 1.041 283 K CA 0.478 56.714 56.287 -0.084 0.000 0.954 283 K CB -0.006 32.393 32.500 -0.168 0.000 0.774 283 K HN 0.217 nan 8.250 nan 0.000 0.480 284 I N 0.163 120.730 120.570 -0.004 0.000 2.867 284 I HA -0.109 4.061 4.170 -0.000 0.000 0.265 284 I C 1.844 177.991 176.117 0.049 0.000 1.162 284 I CA 0.261 61.593 61.300 0.053 0.000 1.471 284 I CB 0.006 38.066 38.000 0.099 0.000 1.123 284 I HN 0.100 nan 8.210 nan 0.000 0.440 285 R N 0.992 121.506 120.500 0.024 0.000 2.170 285 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 285 R C 1.044 177.355 176.300 0.019 0.000 1.145 285 R CA 1.151 57.264 56.100 0.021 0.000 0.984 285 R CB -0.630 29.673 30.300 0.005 0.000 0.869 285 R HN 0.327 nan 8.270 nan 0.000 0.455 286 N N 0.792 119.500 118.700 0.014 0.000 2.485 286 N HA -0.030 4.710 4.740 -0.000 0.000 0.199 286 N C -0.505 175.021 175.510 0.027 0.000 1.236 286 N CA 0.372 53.431 53.050 0.014 0.000 0.852 286 N CB 0.311 38.800 38.487 0.003 0.000 1.018 286 N HN 0.211 nan 8.380 nan 0.000 0.457 287 S N -2.299 113.423 115.700 0.036 0.000 2.566 287 S HA 0.539 5.009 4.470 -0.000 0.000 0.298 287 S C 0.394 175.014 174.600 0.034 0.000 1.083 287 S CA -0.788 57.437 58.200 0.041 0.000 0.978 287 S CB 2.174 65.410 63.200 0.059 0.000 1.073 287 S HN -0.074 nan 8.310 nan 0.000 0.491 288 S N 1.061 116.780 115.700 0.032 0.000 2.650 288 S HA 0.314 4.784 4.470 -0.000 0.000 0.240 288 S C -0.044 174.574 174.600 0.029 0.000 1.007 288 S CA -0.462 57.754 58.200 0.026 0.000 0.984 288 S CB -0.342 62.871 63.200 0.023 0.000 0.910 288 S HN 0.737 nan 8.310 nan 0.000 0.509 289 N N 1.831 120.554 118.700 0.037 0.000 2.569 289 N HA 0.216 4.956 4.740 -0.000 0.000 0.254 289 N C 0.374 175.908 175.510 0.040 0.000 1.004 289 N CA -0.128 52.946 53.050 0.040 0.000 0.904 289 N CB 1.152 39.670 38.487 0.050 0.000 1.165 289 N HN 0.128 nan 8.380 nan 0.000 0.513 290 E N 2.633 122.849 120.200 0.026 0.000 2.106 290 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 290 E C 1.412 178.021 176.600 0.015 0.000 0.984 290 E CA 1.018 57.423 56.400 0.009 0.000 0.806 290 E CB 0.370 30.067 29.700 -0.005 0.000 0.750 290 E HN 0.651 nan 8.360 nan 0.000 0.458 291 I N 1.221 121.809 120.570 0.031 0.000 2.226 291 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 291 I C 2.642 178.801 176.117 0.069 0.000 1.100 291 I CA 1.188 62.510 61.300 0.035 0.000 1.374 291 I CB -0.221 37.804 38.000 0.042 0.000 1.057 291 I HN 0.153 nan 8.210 nan 0.000 0.413 292 E N 0.749 121.002 120.200 0.087 0.000 2.106 292 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 292 E C 2.189 178.899 176.600 0.183 0.000 0.984 292 E CA 1.057 57.549 56.400 0.153 0.000 0.806 292 E CB 0.059 29.838 29.700 0.133 0.000 0.750 292 E HN 0.514 nan 8.360 nan 0.000 0.458 293 Q N 0.197 120.066 119.800 0.114 0.000 2.096 293 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 293 Q C 2.345 178.413 176.000 0.113 0.000 0.982 293 Q CA 1.579 57.447 55.803 0.108 0.000 0.850 293 Q CB -0.073 28.678 28.738 0.022 0.000 0.901 293 Q HN 0.442 nan 8.270 nan 0.000 0.422 294 I N -0.053 120.548 120.570 0.052 0.000 2.113 294 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 294 I C 2.237 178.444 176.117 0.150 0.000 1.070 294 I CA 1.055 62.377 61.300 0.036 0.000 1.332 294 I CB -0.547 37.446 38.000 -0.011 0.000 1.044 294 I HN 0.183 nan 8.210 nan 0.000 0.402 295 F N 2.055 122.008 119.950 0.005 0.000 2.184 295 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 295 F C 2.180 178.025 175.800 0.076 0.000 1.076 295 F CA 1.577 59.576 58.000 -0.002 0.000 1.295 295 F CB -0.433 38.554 39.000 -0.022 0.000 1.026 295 F HN -0.057 nan 8.300 nan 0.000 0.494 296 L N -1.588 119.662 121.223 0.046 0.000 2.056 296 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 296 L C 2.338 179.230 176.870 0.035 0.000 1.078 296 L CA 1.191 56.026 54.840 -0.008 0.000 0.749 296 L CB -1.035 41.112 42.059 0.146 0.000 0.901 296 L HN 0.082 nan 8.230 nan 0.000 0.433 297 Y N 0.284 120.553 120.300 -0.053 0.000 2.333 297 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 297 Y C 2.406 178.285 175.900 -0.036 0.000 1.144 297 Y CA 1.034 59.113 58.100 -0.035 0.000 1.228 297 Y CB -0.424 38.026 38.460 -0.017 0.000 0.985 297 Y HN 0.086 nan 8.280 nan 0.000 0.542 298 L N -1.135 120.135 121.223 0.080 0.000 2.056 298 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 298 L C 2.267 179.177 176.870 0.068 0.000 1.078 298 L CA 0.988 55.860 54.840 0.054 0.000 0.749 298 L CB -0.692 41.339 42.059 -0.047 0.000 0.901 298 L HN 0.192 nan 8.230 nan 0.000 0.433 299 L N -0.141 121.020 121.223 -0.104 0.000 2.450 299 L HA -0.205 4.135 4.340 -0.000 0.000 0.225 299 L C 1.623 178.468 176.870 -0.041 0.000 1.145 299 L CA 0.873 55.653 54.840 -0.099 0.000 0.801 299 L CB -0.009 41.924 42.059 -0.210 0.000 0.924 299 L HN 0.334 nan 8.230 nan 0.000 0.447 300 L N -1.294 119.900 121.223 -0.049 0.000 2.818 300 L HA 0.156 4.496 4.340 -0.000 0.000 0.243 300 L C 0.729 177.581 176.870 -0.031 0.000 1.185 300 L CA -0.186 54.609 54.840 -0.075 0.000 0.988 300 L CB -0.153 41.811 42.059 -0.158 0.000 1.292 300 L HN 0.266 nan 8.230 nan 0.000 0.519 301 N N 0.891 119.613 118.700 0.036 0.000 2.753 301 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 301 N C 0.076 175.628 175.510 0.071 0.000 1.097 301 N CA 0.715 53.809 53.050 0.074 0.000 0.786 301 N CB -0.921 37.572 38.487 0.010 0.000 1.137 301 N HN 0.317 nan 8.380 nan 0.000 0.566 302 D N 0.259 120.693 120.400 0.056 0.000 2.494 302 D HA 0.247 4.887 4.640 -0.000 0.000 0.217 302 D C 1.194 177.566 176.300 0.120 0.000 1.153 302 D CA -0.208 53.834 54.000 0.069 0.000 0.954 302 D CB 0.540 41.357 40.800 0.030 0.000 1.034 302 D HN 0.074 nan 8.370 nan 0.000 0.518 303 V N 3.350 123.321 119.914 0.094 0.000 2.346 303 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 303 V C 2.510 178.638 176.094 0.057 0.000 1.037 303 V CA 0.800 63.143 62.300 0.072 0.000 1.029 303 V CB -0.104 31.752 31.823 0.055 0.000 0.663 303 V HN 0.418 nan 8.190 nan 0.000 0.454 304 V N 0.278 120.226 119.914 0.056 0.000 2.250 304 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 304 V C 2.573 178.699 176.094 0.053 0.000 1.060 304 V CA 2.470 64.796 62.300 0.043 0.000 1.030 304 V CB -0.791 31.058 31.823 0.042 0.000 0.643 304 V HN 0.485 nan 8.190 nan 0.000 0.445 305 R N -0.384 120.189 120.500 0.122 0.000 2.115 305 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 305 R C 2.404 178.706 176.300 0.004 0.000 1.100 305 R CA 1.147 57.330 56.100 0.139 0.000 0.980 305 R CB -0.506 30.034 30.300 0.399 0.000 0.875 305 R HN 0.546 nan 8.270 nan 0.000 0.445 306 A N 0.561 123.443 122.820 0.104 0.000 1.933 306 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 306 A C 2.181 179.720 177.584 -0.075 0.000 1.175 306 A CA 1.918 53.953 52.037 -0.004 0.000 0.628 306 A CB -0.476 18.578 19.000 0.089 0.000 0.814 306 A HN 0.308 nan 8.150 nan 0.000 0.444 307 S N -0.579 115.093 115.700 -0.047 0.000 2.335 307 S HA -0.163 4.307 4.470 -0.000 0.000 0.217 307 S C 2.048 176.605 174.600 -0.072 0.000 1.032 307 S CA 1.594 59.756 58.200 -0.064 0.000 0.985 307 S CB -0.346 62.825 63.200 -0.049 0.000 0.896 307 S HN 0.560 nan 8.310 nan 0.000 0.445 308 K N 0.325 120.688 120.400 -0.062 0.000 2.052 308 K HA -0.196 4.124 4.320 -0.000 0.000 0.215 308 K C 2.093 178.640 176.600 -0.089 0.000 1.053 308 K CA 1.833 58.082 56.287 -0.062 0.000 0.934 308 K CB -0.631 31.839 32.500 -0.050 0.000 0.717 308 K HN 0.324 nan 8.250 nan 0.000 0.450 309 L N 0.918 122.053 121.223 -0.146 0.000 2.013 309 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 309 L C 2.263 179.069 176.870 -0.106 0.000 1.073 309 L CA 2.061 56.803 54.840 -0.164 0.000 0.753 309 L CB -0.705 41.184 42.059 -0.284 0.000 0.890 309 L HN 0.221 nan 8.230 nan 0.000 0.432 310 A N -0.362 122.398 122.820 -0.100 0.000 1.892 310 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 310 A C 2.259 179.818 177.584 -0.040 0.000 1.188 310 A CA 2.444 54.437 52.037 -0.074 0.000 0.631 310 A CB -0.970 17.973 19.000 -0.096 0.000 0.822 310 A HN 0.526 nan 8.150 nan 0.000 0.447 311 I N -0.917 119.629 120.570 -0.040 0.000 2.202 311 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 311 I C 2.473 178.580 176.117 -0.015 0.000 1.091 311 I CA 1.685 62.973 61.300 -0.019 0.000 1.368 311 I CB -0.354 37.632 38.000 -0.023 0.000 1.058 311 I HN 0.504 nan 8.210 nan 0.000 0.410 312 E N 0.881 121.064 120.200 -0.029 0.000 2.401 312 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 312 E C 1.691 178.280 176.600 -0.018 0.000 1.023 312 E CA 1.211 57.596 56.400 -0.025 0.000 0.859 312 E CB 0.115 29.793 29.700 -0.036 0.000 0.780 312 E HN 0.515 nan 8.360 nan 0.000 0.523 313 S N -0.355 115.336 115.700 -0.015 0.000 2.554 313 S HA 0.173 4.643 4.470 -0.000 0.000 0.226 313 S C 0.506 175.115 174.600 0.016 0.000 0.980 313 S CA -0.003 58.196 58.200 -0.003 0.000 0.939 313 S CB 0.325 63.521 63.200 -0.007 0.000 0.832 313 S HN 0.223 nan 8.310 nan 0.000 0.486 314 K N 1.391 121.803 120.400 0.020 0.000 3.161 314 K HA -0.118 4.202 4.320 -0.000 0.000 0.270 314 K C -1.064 175.577 176.600 0.069 0.000 1.115 314 K CA 0.744 57.052 56.287 0.034 0.000 0.789 314 K CB -2.284 30.231 32.500 0.024 0.000 1.256 314 K HN 0.493 nan 8.250 nan 0.000 0.492 315 N N -0.687 118.066 118.700 0.089 0.000 2.622 315 N HA 0.164 4.904 4.740 -0.000 0.000 0.304 315 N C 0.992 176.600 175.510 0.163 0.000 1.844 315 N CA 0.450 53.607 53.050 0.178 0.000 0.886 315 N CB 1.020 39.574 38.487 0.112 0.000 1.366 315 N HN 0.364 nan 8.380 nan 0.000 0.491 316 G N 1.138 110.044 108.800 0.178 0.000 2.446 316 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 316 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 316 G C 1.381 176.350 174.900 0.115 0.000 1.168 316 G CA 1.202 46.369 45.100 0.112 0.000 0.771 316 G HN 0.558 nan 8.290 nan 0.000 0.551 317 H N 1.067 120.145 119.070 0.013 0.000 2.444 317 H HA -0.139 4.416 4.556 -0.000 0.000 0.294 317 H C 2.326 177.647 175.328 -0.012 0.000 1.125 317 H CA 1.519 57.583 56.048 0.027 0.000 1.230 317 H CB -1.088 28.724 29.762 0.082 0.000 1.361 317 H HN 0.384 nan 8.280 nan 0.000 0.508 318 L N 0.258 121.134 121.223 -0.578 0.000 2.017 318 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 318 L C 2.897 179.616 176.870 -0.251 0.000 1.073 318 L CA 1.373 55.926 54.840 -0.478 0.000 0.745 318 L CB -0.692 41.088 42.059 -0.465 0.000 0.894 318 L HN 0.281 nan 8.230 nan 0.000 0.432 319 S N -0.436 115.162 115.700 -0.171 0.000 2.440 319 S HA -0.149 4.321 4.470 -0.000 0.000 0.240 319 S C 1.854 176.367 174.600 -0.145 0.000 1.014 319 S CA 1.051 59.175 58.200 -0.127 0.000 0.980 319 S CB -0.126 63.024 63.200 -0.084 0.000 0.775 319 S HN 0.198 nan 8.310 nan 0.000 0.499 320 V N 1.928 121.758 119.914 -0.141 0.000 2.273 320 V HA -0.096 4.024 4.120 -0.000 0.000 0.242 320 V C 2.288 178.242 176.094 -0.235 0.000 1.035 320 V CA 1.709 63.900 62.300 -0.182 0.000 1.013 320 V CB -0.702 31.074 31.823 -0.078 0.000 0.652 320 V HN 0.474 nan 8.190 nan 0.000 0.452 321 L N -0.302 120.842 121.223 -0.132 0.000 1.989 321 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 321 L C 2.478 179.283 176.870 -0.107 0.000 1.071 321 L CA 1.887 56.687 54.840 -0.066 0.000 0.749 321 L CB -0.926 41.025 42.059 -0.181 0.000 0.890 321 L HN 0.220 nan 8.230 nan 0.000 0.431 322 I N 0.147 120.619 120.570 -0.164 0.000 2.290 322 I HA -0.382 3.788 4.170 -0.000 0.000 0.253 322 I C 2.957 179.011 176.117 -0.106 0.000 1.112 322 I CA 1.674 62.892 61.300 -0.135 0.000 1.377 322 I CB -0.270 37.652 38.000 -0.130 0.000 1.060 322 I HN 0.368 nan 8.210 nan 0.000 0.428 323 S N 0.121 115.717 115.700 -0.173 0.000 2.356 323 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 323 S C 2.088 176.601 174.600 -0.144 0.000 1.032 323 S CA 1.369 59.440 58.200 -0.214 0.000 1.005 323 S CB -0.418 62.543 63.200 -0.397 0.000 0.867 323 S HN 0.494 nan 8.310 nan 0.000 0.449 324 Y N 0.610 120.893 120.300 -0.028 0.000 2.314 324 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 324 Y C 2.317 178.207 175.900 -0.016 0.000 1.129 324 Y CA 0.411 58.500 58.100 -0.019 0.000 1.201 324 Y CB -0.243 38.205 38.460 -0.019 0.000 0.999 324 Y HN 0.273 nan 8.280 nan 0.000 0.541 325 L N 0.676 121.965 121.223 0.110 0.000 2.030 325 L HA -0.275 4.065 4.340 -0.000 0.000 0.222 325 L C 2.397 179.338 176.870 0.118 0.000 1.082 325 L CA 2.367 57.239 54.840 0.054 0.000 0.785 325 L CB -1.192 40.834 42.059 -0.056 0.000 0.895 325 L HN 0.238 nan 8.230 nan 0.000 0.439 326 G N -1.887 106.981 108.800 0.112 0.000 2.479 326 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 326 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 326 G C 0.930 175.877 174.900 0.077 0.000 1.115 326 G CA 0.905 46.070 45.100 0.109 0.000 0.757 326 G HN 0.513 nan 8.290 nan 0.000 0.560 327 S N -0.692 115.060 115.700 0.087 0.000 2.590 327 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 327 S C -0.106 174.517 174.600 0.038 0.000 1.136 327 S CA -0.666 57.569 58.200 0.058 0.000 1.030 327 S CB 0.901 64.150 63.200 0.082 0.000 1.195 327 S HN 0.214 nan 8.310 nan 0.000 0.506 328 N N 2.012 120.718 118.700 0.009 0.000 2.690 328 N HA 0.191 4.931 4.740 -0.000 0.000 0.255 328 N C -2.240 173.250 175.510 -0.034 0.000 1.195 328 N CA -0.061 52.982 53.050 -0.012 0.000 0.790 328 N CB 0.721 39.193 38.487 -0.025 0.000 1.216 328 N HN 0.526 nan 8.380 nan 0.000 0.528 329 D N 3.455 123.821 120.400 -0.057 0.000 2.425 329 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 329 D C -1.526 174.719 176.300 -0.093 0.000 1.080 329 D CA -1.786 52.152 54.000 -0.102 0.000 0.836 329 D CB 2.464 43.138 40.800 -0.210 0.000 1.125 329 D HN 0.237 nan 8.370 nan 0.000 0.525 330 P HA -0.173 nan 4.420 nan 0.000 0.216 330 P C 1.215 178.482 177.300 -0.055 0.000 1.150 330 P CA 0.785 63.856 63.100 -0.048 0.000 0.837 330 P CB 0.737 32.416 31.700 -0.036 0.000 0.786 331 R N -0.467 119.985 120.500 -0.080 0.000 2.154 331 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 331 R C 2.487 178.747 176.300 -0.067 0.000 1.121 331 R CA 1.808 57.862 56.100 -0.078 0.000 0.915 331 R CB -1.365 28.863 30.300 -0.121 0.000 0.856 331 R HN 0.157 nan 8.270 nan 0.000 0.431 332 I N 0.462 120.961 120.570 -0.118 0.000 2.069 332 I HA -0.324 3.846 4.170 -0.000 0.000 0.237 332 I C 2.587 178.701 176.117 -0.005 0.000 1.053 332 I CA 1.554 62.814 61.300 -0.067 0.000 1.311 332 I CB -0.625 37.301 38.000 -0.125 0.000 1.030 332 I HN 0.142 nan 8.210 nan 0.000 0.398 333 R N 0.511 121.000 120.500 -0.018 0.000 2.196 333 R HA -0.294 4.046 4.340 -0.000 0.000 0.244 333 R C 2.112 178.420 176.300 0.012 0.000 1.121 333 R CA 2.594 58.694 56.100 0.002 0.000 0.930 333 R CB -0.539 29.755 30.300 -0.009 0.000 0.890 333 R HN 0.441 nan 8.270 nan 0.000 0.435 334 D N 0.063 120.464 120.400 0.003 0.000 2.097 334 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 334 D C 1.924 178.237 176.300 0.022 0.000 0.989 334 D CA 1.212 55.218 54.000 0.008 0.000 0.827 334 D CB -0.311 40.490 40.800 0.001 0.000 0.966 334 D HN 0.179 nan 8.370 nan 0.000 0.456 335 L N 1.279 122.520 121.223 0.030 0.000 2.051 335 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 335 L C 2.076 178.991 176.870 0.074 0.000 1.076 335 L CA 1.952 56.826 54.840 0.057 0.000 0.758 335 L CB -0.925 41.179 42.059 0.075 0.000 0.890 335 L HN -0.040 nan 8.230 nan 0.000 0.433 336 A N -0.760 122.114 122.820 0.090 0.000 1.821 336 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 336 A C 2.273 179.859 177.584 0.003 0.000 1.214 336 A CA 1.621 53.724 52.037 0.110 0.000 0.608 336 A CB -1.020 18.061 19.000 0.134 0.000 0.862 336 A HN 0.545 nan 8.150 nan 0.000 0.448 337 E N -0.656 119.548 120.200 0.008 0.000 2.065 337 E HA -0.206 4.144 4.350 -0.000 0.000 0.201 337 E C 1.968 178.557 176.600 -0.018 0.000 1.016 337 E CA 1.293 57.684 56.400 -0.014 0.000 0.818 337 E CB -0.194 29.506 29.700 -0.000 0.000 0.749 337 E HN 0.389 nan 8.360 nan 0.000 0.453 338 L N 0.955 122.179 121.223 0.003 0.000 2.129 338 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 338 L C 2.394 179.284 176.870 0.034 0.000 1.087 338 L CA 1.692 56.541 54.840 0.014 0.000 0.757 338 L CB -1.108 40.963 42.059 0.021 0.000 0.896 338 L HN 0.333 nan 8.230 nan 0.000 0.434 339 Q N -1.029 118.788 119.800 0.029 0.000 2.020 339 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 339 Q C 2.286 178.354 176.000 0.112 0.000 0.974 339 Q CA 0.769 56.641 55.803 0.115 0.000 0.829 339 Q CB 0.019 28.789 28.738 0.054 0.000 0.894 339 Q HN 0.366 nan 8.270 nan 0.000 0.433 340 L N 1.182 122.290 121.223 -0.191 0.000 2.030 340 L HA -0.323 4.017 4.340 -0.000 0.000 0.222 340 L C 2.394 179.218 176.870 -0.076 0.000 1.082 340 L CA 2.041 56.728 54.840 -0.256 0.000 0.785 340 L CB -1.360 40.598 42.059 -0.168 0.000 0.895 340 L HN 0.430 nan 8.230 nan 0.000 0.439 341 Q N -0.673 119.103 119.800 -0.041 0.000 2.112 341 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 341 Q C 2.284 178.296 176.000 0.019 0.000 0.987 341 Q CA 2.057 57.838 55.803 -0.036 0.000 0.858 341 Q CB -0.158 28.568 28.738 -0.021 0.000 0.905 341 Q HN 0.438 nan 8.270 nan 0.000 0.420 342 K N -0.013 120.447 120.400 0.100 0.000 2.057 342 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 342 K C 1.386 178.063 176.600 0.129 0.000 1.049 342 K CA 1.266 57.611 56.287 0.098 0.000 0.931 342 K CB -0.080 32.478 32.500 0.096 0.000 0.714 342 K HN 0.211 nan 8.250 nan 0.000 0.440 343 W N 1.117 122.358 121.300 -0.099 0.000 2.632 343 W HA -0.078 4.582 4.660 -0.000 0.000 0.248 343 W C 2.014 178.473 176.519 -0.099 0.000 1.259 343 W CA 1.075 58.375 57.345 -0.076 0.000 1.288 343 W CB -0.387 29.054 29.460 -0.031 0.000 1.136 343 W HN 0.211 nan 8.180 nan 0.000 0.640 344 S N -2.488 113.239 115.700 0.046 0.000 2.556 344 S HA 0.109 4.579 4.470 -0.000 0.000 0.216 344 S C 0.645 175.233 174.600 -0.020 0.000 0.970 344 S CA -0.087 58.082 58.200 -0.051 0.000 0.912 344 S CB -0.256 62.849 63.200 -0.158 0.000 0.790 344 S HN -0.076 nan 8.310 nan 0.000 0.504 345 T N 2.474 117.023 114.554 -0.009 0.000 2.832 345 T HA 0.585 4.935 4.350 -0.000 0.000 0.313 345 T C 1.343 176.029 174.700 -0.023 0.000 1.035 345 T CA 0.059 62.148 62.100 -0.018 0.000 0.950 345 T CB 0.588 69.442 68.868 -0.023 0.000 0.984 345 T HN 0.519 nan 8.240 nan 0.000 0.486 346 G N 4.227 113.018 108.800 -0.015 0.000 5.001 346 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.306 346 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.306 346 G C 0.868 175.755 174.900 -0.021 0.000 1.491 346 G CA 0.135 45.225 45.100 -0.017 0.000 1.324 346 G HN 1.156 nan 8.290 nan 0.000 0.829 347 G N -0.164 108.604 108.800 -0.052 0.000 2.526 347 G HA2 0.335 4.295 3.960 -0.000 0.000 0.293 347 G HA3 0.335 4.295 3.960 -0.000 0.000 0.293 347 G C 0.335 175.199 174.900 -0.059 0.000 0.882 347 G CA 0.886 45.936 45.100 -0.084 0.000 1.656 347 G HN 1.419 nan 8.290 nan 0.000 0.474 348 C N 3.188 122.488 119.300 0.001 0.000 2.975 348 C HA 0.524 4.984 4.460 -0.000 0.000 0.234 348 C C 1.612 176.643 174.990 0.069 0.000 1.666 348 C CA -0.467 58.601 59.018 0.084 0.000 1.534 348 C CB -0.661 27.146 27.740 0.113 0.000 2.642 348 C HN 0.648 nan 8.230 nan 0.000 0.516 349 S N 0.858 116.565 115.700 0.012 0.000 2.634 349 S HA 0.421 4.891 4.470 -0.000 0.000 0.221 349 S C 0.348 174.979 174.600 0.051 0.000 0.952 349 S CA 0.065 58.272 58.200 0.011 0.000 0.930 349 S CB -0.319 62.858 63.200 -0.038 0.000 0.780 349 S HN 0.716 nan 8.310 nan 0.000 0.498 350 I N 0.838 121.487 120.570 0.130 0.000 2.846 350 I HA 0.331 4.501 4.170 -0.000 0.000 0.307 350 I C -0.379 175.853 176.117 0.192 0.000 1.053 350 I CA -1.201 60.220 61.300 0.202 0.000 1.050 350 I CB 1.564 39.783 38.000 0.366 0.000 1.239 350 I HN 0.016 nan 8.210 nan 0.000 0.439 351 D N 3.882 124.369 120.400 0.146 0.000 2.601 351 D HA -0.055 4.585 4.640 -0.000 0.000 0.229 351 D C 0.892 177.205 176.300 0.022 0.000 1.140 351 D CA 0.597 54.644 54.000 0.078 0.000 0.862 351 D CB 0.991 41.832 40.800 0.069 0.000 1.192 351 D HN 0.425 nan 8.370 nan 0.000 0.480 352 K N 1.963 122.340 120.400 -0.039 0.000 2.283 352 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 352 K C 1.186 177.649 176.600 -0.228 0.000 1.048 352 K CA 0.566 56.762 56.287 -0.151 0.000 0.948 352 K CB 0.160 32.585 32.500 -0.125 0.000 0.742 352 K HN 0.356 nan 8.250 nan 0.000 0.458 353 N N 1.301 119.915 118.700 -0.143 0.000 2.207 353 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 353 N C 1.971 177.371 175.510 -0.184 0.000 1.020 353 N CA 0.896 53.832 53.050 -0.190 0.000 0.858 353 N CB -0.135 38.323 38.487 -0.049 0.000 0.991 353 N HN 0.169 nan 8.380 nan 0.000 0.427 354 I N 1.497 122.038 120.570 -0.048 0.000 2.286 354 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 354 I C 2.527 178.626 176.117 -0.029 0.000 1.115 354 I CA 0.941 62.260 61.300 0.032 0.000 1.392 354 I CB -0.384 37.761 38.000 0.241 0.000 1.065 354 I HN 0.154 nan 8.210 nan 0.000 0.418 355 S N 1.420 117.029 115.700 -0.152 0.000 2.335 355 S HA -0.200 4.270 4.470 -0.000 0.000 0.216 355 S C 1.973 176.362 174.600 -0.352 0.000 1.032 355 S CA 0.863 58.880 58.200 -0.306 0.000 1.000 355 S CB -0.608 62.327 63.200 -0.442 0.000 0.928 355 S HN 0.320 nan 8.310 nan 0.000 0.434 356 K N 1.056 121.153 120.400 -0.505 0.000 2.144 356 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 356 K C 2.104 178.367 176.600 -0.560 0.000 1.047 356 K CA 1.976 57.863 56.287 -0.667 0.000 0.927 356 K CB -0.643 31.160 32.500 -1.160 0.000 0.716 356 K HN 0.507 nan 8.250 nan 0.000 0.454 357 I N -0.592 119.708 120.570 -0.450 0.000 2.233 357 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 357 I C 1.975 177.924 176.117 -0.280 0.000 1.093 357 I CA 1.341 62.459 61.300 -0.302 0.000 1.380 357 I CB -0.425 37.407 38.000 -0.280 0.000 1.067 357 I HN 0.124 nan 8.210 nan 0.000 0.413 358 Y N 1.346 121.494 120.300 -0.253 0.000 2.207 358 Y HA -0.309 4.241 4.550 -0.000 0.000 0.287 358 Y C 2.611 178.399 175.900 -0.187 0.000 1.156 358 Y CA 1.733 59.702 58.100 -0.218 0.000 1.182 358 Y CB -0.308 37.969 38.460 -0.306 0.000 0.979 358 Y HN 0.072 nan 8.280 nan 0.000 0.521 359 K N 1.047 121.407 120.400 -0.065 0.000 2.103 359 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 359 K C 1.531 178.078 176.600 -0.088 0.000 1.048 359 K CA 1.546 57.787 56.287 -0.075 0.000 0.930 359 K CB -0.723 31.698 32.500 -0.131 0.000 0.716 359 K HN 0.372 nan 8.250 nan 0.000 0.444 360 L N 0.371 121.515 121.223 -0.133 0.000 2.456 360 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 360 L C 1.916 178.707 176.870 -0.132 0.000 1.148 360 L CA 0.551 55.296 54.840 -0.157 0.000 0.825 360 L CB -0.290 41.593 42.059 -0.293 0.000 0.937 360 L HN 0.192 nan 8.230 nan 0.000 0.450 361 L N -1.213 119.955 121.223 -0.091 0.000 2.316 361 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 361 L C 2.794 179.664 176.870 0.000 0.000 1.070 361 L CA 0.797 55.612 54.840 -0.041 0.000 0.820 361 L CB -0.363 41.681 42.059 -0.024 0.000 0.992 361 L HN 0.296 nan 8.230 nan 0.000 0.466 362 S N -0.084 115.619 115.700 0.005 0.000 2.400 362 S HA -0.166 4.304 4.470 -0.000 0.000 0.234 362 S C 1.493 176.102 174.600 0.014 0.000 1.049 362 S CA 1.665 59.872 58.200 0.012 0.000 1.039 362 S CB -0.400 62.806 63.200 0.009 0.000 0.856 362 S HN 0.634 nan 8.310 nan 0.000 0.465 363 G N 0.743 109.553 108.800 0.016 0.000 1.929 363 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.219 363 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.219 363 G C 0.000 174.918 174.900 0.030 0.000 2.200 363 G CA 0.032 45.149 45.100 0.027 0.000 1.552 363 G HN 1.580 nan 8.290 nan 0.000 0.498 364 S N 2.876 118.595 115.700 0.030 0.000 2.416 364 S HA 0.634 5.104 4.470 -0.000 0.000 0.287 364 S C -0.952 173.650 174.600 0.004 0.000 1.139 364 S CA -0.222 58.000 58.200 0.037 0.000 1.058 364 S CB 2.424 65.661 63.200 0.061 0.000 0.967 364 S HN 0.590 nan 8.310 nan 0.000 0.495 365 P HA 0.154 nan 4.420 nan 0.000 0.232 365 P C 0.817 178.033 177.300 -0.141 0.000 1.170 365 P CA 0.303 63.294 63.100 -0.181 0.000 0.824 365 P CB 0.055 31.535 31.700 -0.365 0.000 0.896 366 F N 1.713 121.727 119.950 0.106 0.000 2.387 366 F HA 0.048 4.575 4.527 -0.000 0.000 0.294 366 F C 1.793 177.649 175.800 0.094 0.000 1.093 366 F CA 0.280 58.354 58.000 0.123 0.000 1.420 366 F CB -0.107 38.947 39.000 0.091 0.000 1.086 366 F HN -0.050 nan 8.300 nan 0.000 0.531 367 E N 0.591 120.927 120.200 0.226 0.000 2.411 367 E HA 0.335 4.685 4.350 -0.000 0.000 0.228 367 E C 0.486 177.152 176.600 0.109 0.000 1.169 367 E CA -0.360 56.127 56.400 0.145 0.000 1.421 367 E CB -0.007 29.754 29.700 0.102 0.000 1.333 367 E HN 0.198 nan 8.360 nan 0.000 0.434 368 G N 0.356 109.227 108.800 0.119 0.000 2.613 368 G HA2 0.317 4.277 3.960 -0.000 0.000 0.303 368 G HA3 0.317 4.277 3.960 -0.000 0.000 0.303 368 G C 0.508 175.464 174.900 0.092 0.000 1.312 368 G CA -0.926 44.228 45.100 0.091 0.000 1.036 368 G HN 0.254 nan 8.290 nan 0.000 0.513 369 L N -1.151 120.112 121.223 0.067 0.000 2.552 369 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 369 L C 1.021 177.923 176.870 0.054 0.000 1.146 369 L CA 0.776 55.629 54.840 0.021 0.000 0.858 369 L CB -0.009 42.028 42.059 -0.037 0.000 0.969 369 L HN 0.444 nan 8.230 nan 0.000 0.451 370 F N -0.628 119.315 119.950 -0.013 0.000 2.790 370 F HA 0.155 4.682 4.527 -0.000 0.000 0.347 370 F C 1.127 176.922 175.800 -0.009 0.000 1.252 370 F CA -0.736 57.249 58.000 -0.024 0.000 1.109 370 F CB 0.823 39.780 39.000 -0.072 0.000 1.205 370 F HN -0.092 nan 8.300 nan 0.000 0.510 371 S N 1.007 116.841 115.700 0.222 0.000 2.688 371 S HA -0.184 4.286 4.470 -0.000 0.000 0.324 371 S C 0.719 175.404 174.600 0.143 0.000 1.240 371 S CA 0.482 58.789 58.200 0.178 0.000 1.011 371 S CB 0.441 63.764 63.200 0.205 0.000 0.676 371 S HN 0.525 nan 8.310 nan 0.000 0.454 372 L N 3.437 124.801 121.223 0.234 0.000 2.766 372 L HA 0.235 4.575 4.340 -0.000 0.000 0.242 372 L C 1.953 179.095 176.870 0.453 0.000 1.136 372 L CA -0.104 54.893 54.840 0.262 0.000 0.933 372 L CB -0.137 42.017 42.059 0.159 0.000 1.241 372 L HN 0.682 nan 8.230 nan 0.000 0.522 373 K N 0.933 121.595 120.400 0.437 0.000 2.362 373 K HA -0.220 4.100 4.320 -0.000 0.000 0.202 373 K C 1.654 178.274 176.600 0.033 0.000 1.045 373 K CA 1.572 57.993 56.287 0.224 0.000 0.936 373 K CB -0.020 32.607 32.500 0.212 0.000 0.747 373 K HN 0.545 nan 8.250 nan 0.000 0.467 374 E N 1.145 121.394 120.200 0.083 0.000 2.204 374 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 374 E C 1.634 178.255 176.600 0.035 0.000 0.989 374 E CA 0.702 57.127 56.400 0.041 0.000 0.824 374 E CB -0.414 29.314 29.700 0.047 0.000 0.756 374 E HN 0.295 nan 8.360 nan 0.000 0.477 375 L N 1.151 122.401 121.223 0.046 0.000 2.450 375 L HA -0.097 4.243 4.340 -0.000 0.000 0.224 375 L C 1.927 178.847 176.870 0.083 0.000 1.149 375 L CA 0.963 55.831 54.840 0.047 0.000 0.816 375 L CB -0.617 41.385 42.059 -0.095 0.000 0.932 375 L HN 0.154 nan 8.230 nan 0.000 0.449 376 E N 0.018 120.179 120.200 -0.065 0.000 2.396 376 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 376 E C 2.128 178.740 176.600 0.021 0.000 1.023 376 E CA 0.872 57.209 56.400 -0.105 0.000 0.857 376 E CB 0.013 29.550 29.700 -0.272 0.000 0.775 376 E HN 0.446 nan 8.360 nan 0.000 0.525 377 S N 1.143 116.887 115.700 0.073 0.000 2.343 377 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 377 S C 1.489 176.147 174.600 0.097 0.000 1.033 377 S CA 1.577 59.827 58.200 0.082 0.000 1.014 377 S CB -0.029 63.225 63.200 0.090 0.000 0.915 377 S HN 0.287 nan 8.310 nan 0.000 0.435 378 E N -0.664 119.632 120.200 0.160 0.000 2.539 378 E HA 0.317 4.667 4.350 -0.000 0.000 0.215 378 E C -0.486 176.086 176.600 -0.047 0.000 0.965 378 E CA -0.163 56.257 56.400 0.033 0.000 1.019 378 E CB 0.045 29.716 29.700 -0.049 0.000 1.059 378 E HN 0.284 nan 8.360 nan 0.000 0.496 379 F N 1.465 121.424 119.950 0.013 0.000 2.375 379 F HA 0.333 4.860 4.527 -0.000 0.000 0.333 379 F C 1.104 176.898 175.800 -0.010 0.000 1.104 379 F CA -1.223 56.778 58.000 0.003 0.000 1.149 379 F CB 1.210 40.230 39.000 0.032 0.000 1.190 379 F HN -0.228 nan 8.300 nan 0.000 0.533 380 S N 4.550 120.306 115.700 0.093 0.000 2.549 380 S HA -0.040 4.430 4.470 -0.000 0.000 0.283 380 S C 1.354 175.946 174.600 -0.013 0.000 1.320 380 S CA -0.682 57.504 58.200 -0.023 0.000 1.058 380 S CB 0.188 63.281 63.200 -0.179 0.000 0.882 380 S HN 0.763 nan 8.310 nan 0.000 0.498 381 W N 5.132 126.464 121.300 0.052 0.000 2.331 381 W HA -0.169 4.491 4.660 -0.000 0.000 0.291 381 W C 1.059 177.633 176.519 0.093 0.000 1.214 381 W CA 0.534 57.926 57.345 0.079 0.000 1.228 381 W CB -0.969 28.523 29.460 0.054 0.000 1.135 381 W HN 0.645 nan 8.180 nan 0.000 0.537 382 L N 1.495 121.925 121.223 -1.320 0.000 2.201 382 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 382 L C 2.746 179.314 176.870 -0.503 0.000 1.105 382 L CA 1.771 55.815 54.840 -1.326 0.000 0.775 382 L CB -1.174 40.111 42.059 -1.289 0.000 0.913 382 L HN 0.214 nan 8.230 nan 0.000 0.440 383 C N -1.110 118.043 119.300 -0.244 0.000 2.446 383 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 383 C C 2.683 177.711 174.990 0.064 0.000 1.275 383 C CA 0.701 59.700 59.018 -0.032 0.000 1.727 383 C CB -0.878 26.968 27.740 0.177 0.000 2.010 383 C HN 0.567 nan 8.230 nan 0.000 0.486 384 L N 0.383 121.711 121.223 0.174 0.000 1.976 384 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 384 L C 2.514 179.612 176.870 0.379 0.000 1.071 384 L CA 1.512 56.616 54.840 0.441 0.000 0.746 384 L CB -1.019 41.356 42.059 0.526 0.000 0.890 384 L HN 0.361 nan 8.230 nan 0.000 0.432 385 L N 0.731 121.937 121.223 -0.029 0.000 2.010 385 L HA -0.315 4.025 4.340 -0.000 0.000 0.219 385 L C 2.187 178.923 176.870 -0.223 0.000 1.077 385 L CA 2.369 56.800 54.840 -0.681 0.000 0.773 385 L CB -0.919 40.794 42.059 -0.576 0.000 0.892 385 L HN 0.315 nan 8.230 nan 0.000 0.436 386 N N -0.925 117.692 118.700 -0.138 0.000 2.192 386 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 386 N C 1.773 177.240 175.510 -0.071 0.000 1.013 386 N CA 1.774 54.767 53.050 -0.095 0.000 0.863 386 N CB -0.300 38.132 38.487 -0.092 0.000 0.990 386 N HN 0.533 nan 8.380 nan 0.000 0.430 387 L N -0.603 120.650 121.223 0.050 0.000 1.988 387 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 387 L C 1.998 178.907 176.870 0.064 0.000 1.071 387 L CA 1.555 56.443 54.840 0.079 0.000 0.744 387 L CB -0.888 41.312 42.059 0.234 0.000 0.893 387 L HN 0.254 nan 8.230 nan 0.000 0.433 388 T N 0.352 115.057 114.554 0.251 0.000 2.897 388 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 388 T C 1.791 176.558 174.700 0.112 0.000 1.084 388 T CA 1.126 63.379 62.100 0.254 0.000 1.123 388 T CB -0.190 68.978 68.868 0.500 0.000 0.865 388 T HN 0.213 nan 8.240 nan 0.000 0.496 389 L N -0.666 120.573 121.223 0.027 0.000 2.446 389 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 389 L C 2.264 179.148 176.870 0.024 0.000 1.116 389 L CA 0.257 55.106 54.840 0.015 0.000 0.844 389 L CB -0.151 41.865 42.059 -0.071 0.000 0.970 389 L HN 0.355 nan 8.230 nan 0.000 0.457 390 C N -1.768 117.428 119.300 -0.173 0.000 2.469 390 C HA 0.053 4.513 4.460 -0.000 0.000 0.309 390 C C 2.174 176.892 174.990 -0.453 0.000 1.385 390 C CA 0.020 58.797 59.018 -0.401 0.000 1.890 390 C CB -0.164 27.052 27.740 -0.873 0.000 2.245 390 C HN 0.464 nan 8.230 nan 0.000 0.530 391 Y N -0.156 120.170 120.300 0.042 0.000 2.430 391 Y HA 0.286 4.836 4.550 -0.000 0.000 0.248 391 Y C 2.082 177.985 175.900 0.005 0.000 1.108 391 Y CA 0.339 58.445 58.100 0.010 0.000 1.264 391 Y CB -0.065 38.386 38.460 -0.014 0.000 1.172 391 Y HN 0.285 nan 8.280 nan 0.000 0.520 392 G N 0.909 109.767 108.800 0.098 0.000 3.639 392 G HA2 0.043 4.003 3.960 -0.000 0.000 0.279 392 G HA3 0.043 4.003 3.960 -0.000 0.000 0.279 392 G C 0.022 174.970 174.900 0.080 0.000 1.312 392 G CA -0.258 44.899 45.100 0.095 0.000 1.355 392 G HN 0.101 nan 8.290 nan 0.000 0.595 393 Q N 0.364 120.192 119.800 0.047 0.000 2.307 393 Q HA 0.259 4.599 4.340 -0.000 0.000 0.259 393 Q C 0.928 176.911 176.000 -0.027 0.000 0.998 393 Q CA -0.097 55.699 55.803 -0.012 0.000 0.923 393 Q CB 1.389 30.103 28.738 -0.039 0.000 1.196 393 Q HN 0.439 nan 8.270 nan 0.000 0.416 394 I N 0.401 120.946 120.570 -0.041 0.000 2.731 394 I HA 0.024 4.194 4.170 -0.000 0.000 0.260 394 I C 0.347 176.415 176.117 -0.081 0.000 1.138 394 I CA 0.722 62.022 61.300 -0.000 0.000 1.461 394 I CB 0.416 38.491 38.000 0.124 0.000 1.128 394 I HN 0.432 nan 8.210 nan 0.000 0.438 395 D N -0.473 119.729 120.400 -0.329 0.000 2.653 395 D HA 0.157 4.797 4.640 -0.000 0.000 0.258 395 D C -1.072 174.764 176.300 -0.773 0.000 1.252 395 D CA -0.475 53.302 54.000 -0.372 0.000 0.777 395 D CB 1.772 42.520 40.800 -0.086 0.000 1.339 395 D HN -0.175 nan 8.370 nan 0.000 0.422 396 E N 1.500 121.455 120.200 -0.407 0.000 2.081 396 E HA 0.285 4.635 4.350 -0.000 0.000 0.270 396 E C -0.588 175.887 176.600 -0.209 0.000 1.180 396 E CA 0.291 56.500 56.400 -0.318 0.000 0.926 396 E CB -0.151 29.471 29.700 -0.131 0.000 1.035 396 E HN 0.326 nan 8.360 nan 0.000 0.418 397 Y N -2.014 118.293 120.300 0.011 0.000 2.914 397 Y HA 0.269 4.819 4.550 -0.000 0.000 0.327 397 Y C -0.076 175.831 175.900 0.012 0.000 1.440 397 Y CA -1.783 56.321 58.100 0.006 0.000 1.086 397 Y CB -0.298 38.163 38.460 0.002 0.000 1.544 397 Y HN 0.120 nan 8.280 nan 0.000 0.442 398 S N 1.182 117.074 115.700 0.319 0.000 2.702 398 S HA -0.048 4.422 4.470 -0.000 0.000 0.314 398 S C 0.880 175.587 174.600 0.179 0.000 1.244 398 S CA 0.085 58.385 58.200 0.166 0.000 1.058 398 S CB 0.332 63.558 63.200 0.043 0.000 0.783 398 S HN 0.903 nan 8.310 nan 0.000 0.503 399 L N 3.105 124.405 121.223 0.128 0.000 1.989 399 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 399 L C 2.375 179.313 176.870 0.113 0.000 1.071 399 L CA 2.174 57.103 54.840 0.148 0.000 0.749 399 L CB -0.983 41.174 42.059 0.163 0.000 0.890 399 L HN 0.834 nan 8.230 nan 0.000 0.431 400 E N -0.446 119.728 120.200 -0.044 0.000 2.086 400 E HA -0.308 4.042 4.350 -0.000 0.000 0.205 400 E C 2.364 178.911 176.600 -0.089 0.000 1.027 400 E CA 1.979 58.198 56.400 -0.301 0.000 0.830 400 E CB -0.648 28.723 29.700 -0.548 0.000 0.751 400 E HN 0.612 nan 8.360 nan 0.000 0.456 401 S N -0.270 115.404 115.700 -0.044 0.000 2.399 401 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 401 S C 1.849 176.491 174.600 0.070 0.000 1.022 401 S CA 0.826 59.013 58.200 -0.021 0.000 0.983 401 S CB -0.190 62.960 63.200 -0.083 0.000 0.803 401 S HN 0.216 nan 8.310 nan 0.000 0.480 402 L N 1.971 123.287 121.223 0.155 0.000 1.961 402 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 402 L C 2.441 179.418 176.870 0.180 0.000 1.072 402 L CA 1.922 56.888 54.840 0.209 0.000 0.749 402 L CB -1.173 41.013 42.059 0.212 0.000 0.889 402 L HN 0.224 nan 8.230 nan 0.000 0.432 403 V N -0.147 119.880 119.914 0.189 0.000 2.250 403 V HA -0.402 3.718 4.120 -0.000 0.000 0.253 403 V C 2.729 178.951 176.094 0.213 0.000 1.065 403 V CA 2.144 64.587 62.300 0.239 0.000 1.039 403 V CB -0.907 31.112 31.823 0.327 0.000 0.647 403 V HN 0.594 nan 8.190 nan 0.000 0.446 404 Q N 0.161 120.049 119.800 0.147 0.000 2.197 404 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 404 Q C 2.600 178.646 176.000 0.076 0.000 0.984 404 Q CA 2.224 58.084 55.803 0.095 0.000 0.869 404 Q CB -0.578 28.181 28.738 0.035 0.000 0.906 404 Q HN 0.903 nan 8.270 nan 0.000 0.426 405 S N -1.387 114.368 115.700 0.092 0.000 2.382 405 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 405 S C 1.846 176.459 174.600 0.023 0.000 1.027 405 S CA 1.402 59.639 58.200 0.062 0.000 0.991 405 S CB -0.537 62.726 63.200 0.105 0.000 0.823 405 S HN 0.529 nan 8.310 nan 0.000 0.469 406 H N 1.560 120.614 119.070 -0.027 0.000 2.293 406 H HA 0.072 4.628 4.556 -0.000 0.000 0.300 406 H C 1.779 176.990 175.328 -0.195 0.000 1.082 406 H CA 1.865 57.828 56.048 -0.141 0.000 1.308 406 H CB -0.535 29.217 29.762 -0.016 0.000 1.375 406 H HN 0.271 nan 8.280 nan 0.000 0.495 407 L N 0.888 122.146 121.223 0.058 0.000 2.137 407 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 407 L C 2.012 178.833 176.870 -0.082 0.000 1.085 407 L CA 1.841 56.676 54.840 -0.007 0.000 0.760 407 L CB -0.619 41.457 42.059 0.029 0.000 0.893 407 L HN 0.468 nan 8.230 nan 0.000 0.434 408 D N -0.199 120.144 120.400 -0.094 0.000 2.097 408 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 408 D C 1.995 178.226 176.300 -0.114 0.000 0.984 408 D CA 1.154 55.103 54.000 -0.085 0.000 0.826 408 D CB -0.004 40.759 40.800 -0.062 0.000 0.973 408 D HN 0.431 nan 8.370 nan 0.000 0.460 409 K N 0.234 120.480 120.400 -0.258 0.000 2.228 409 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 409 K C 0.939 177.608 176.600 0.114 0.000 1.051 409 K CA 0.471 56.626 56.287 -0.220 0.000 0.960 409 K CB 0.059 32.240 32.500 -0.531 0.000 0.743 409 K HN 0.241 nan 8.250 nan 0.000 0.458 410 F N 1.705 121.505 119.950 -0.251 0.000 2.532 410 F HA 0.207 4.734 4.527 -0.000 0.000 0.321 410 F C 0.439 176.125 175.800 -0.190 0.000 1.089 410 F CA -1.535 56.331 58.000 -0.224 0.000 0.926 410 F CB 1.844 40.680 39.000 -0.273 0.000 1.168 410 F HN -0.179 nan 8.300 nan 0.000 0.459 411 S N 3.217 118.919 115.700 0.004 0.000 2.585 411 S HA 0.632 5.102 4.470 -0.000 0.000 0.277 411 S C -0.764 173.669 174.600 -0.279 0.000 1.241 411 S CA -0.871 57.241 58.200 -0.147 0.000 1.041 411 S CB 1.495 64.597 63.200 -0.163 0.000 0.987 411 S HN 0.493 nan 8.310 nan 0.000 0.512 412 L N 2.541 123.505 121.223 -0.432 0.000 2.334 412 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 412 L C -1.886 174.640 176.870 -0.573 0.000 1.036 412 L CA -2.362 52.069 54.840 -0.681 0.000 0.807 412 L CB 0.949 42.493 42.059 -0.858 0.000 1.231 412 L HN 0.565 nan 8.230 nan 0.000 0.438 413 P HA -0.148 nan 4.420 nan 0.000 0.259 413 P C 0.096 177.290 177.300 -0.177 0.000 1.155 413 P CA 0.415 63.396 63.100 -0.198 0.000 0.759 413 P CB 0.330 32.019 31.700 -0.019 0.000 0.753 414 Y N 1.798 122.075 120.300 -0.037 0.000 1.977 414 Y HA -0.233 4.317 4.550 -0.000 0.000 0.264 414 Y C 1.880 177.784 175.900 0.006 0.000 1.167 414 Y CA 2.087 60.177 58.100 -0.016 0.000 1.102 414 Y CB -0.785 37.674 38.460 -0.002 0.000 0.948 414 Y HN 0.359 nan 8.280 nan 0.000 0.489 415 D N 0.280 120.799 120.400 0.200 0.000 2.690 415 D HA 0.013 4.653 4.640 -0.000 0.000 0.236 415 D C -0.590 175.774 176.300 0.107 0.000 1.218 415 D CA 0.206 54.286 54.000 0.134 0.000 0.829 415 D CB -0.390 40.482 40.800 0.119 0.000 1.009 415 D HN 0.291 nan 8.370 nan 0.000 0.482 416 D N 1.724 122.177 120.400 0.088 0.000 2.317 416 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 416 D C -1.275 175.089 176.300 0.108 0.000 1.112 416 D CA -2.004 52.057 54.000 0.101 0.000 0.840 416 D CB 2.524 43.388 40.800 0.107 0.000 1.078 416 D HN -0.041 nan 8.370 nan 0.000 0.486 417 P HA -0.124 nan 4.420 nan 0.000 0.216 417 P C 1.733 179.112 177.300 0.133 0.000 1.153 417 P CA 0.931 64.084 63.100 0.088 0.000 0.848 417 P CB 0.241 31.961 31.700 0.034 0.000 0.787 418 I N -1.440 119.253 120.570 0.204 0.000 2.394 418 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 418 I C 2.622 178.997 176.117 0.430 0.000 1.136 418 I CA 1.475 62.973 61.300 0.330 0.000 1.425 418 I CB -1.827 36.435 38.000 0.436 0.000 1.079 418 I HN -0.092 nan 8.210 nan 0.000 0.425 419 G N 1.809 110.781 108.800 0.286 0.000 2.524 419 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 419 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 419 G C 1.684 176.691 174.900 0.178 0.000 1.239 419 G CA 1.221 46.397 45.100 0.127 0.000 0.798 419 G HN 0.224 nan 8.290 nan 0.000 0.557 420 V N 1.311 121.306 119.914 0.134 0.000 2.236 420 V HA -0.289 3.831 4.120 -0.000 0.000 0.255 420 V C 2.766 178.993 176.094 0.221 0.000 1.068 420 V CA 2.064 64.456 62.300 0.153 0.000 1.044 420 V CB -0.515 31.395 31.823 0.146 0.000 0.653 420 V HN 0.424 nan 8.190 nan 0.000 0.448 421 I N -1.435 119.278 120.570 0.239 0.000 2.300 421 I HA -0.323 3.847 4.170 -0.000 0.000 0.252 421 I C 2.230 178.493 176.117 0.243 0.000 1.119 421 I CA 1.906 63.347 61.300 0.234 0.000 1.384 421 I CB -0.269 37.825 38.000 0.158 0.000 1.062 421 I HN 0.277 nan 8.210 nan 0.000 0.426 422 F N 0.873 120.903 119.950 0.134 0.000 2.084 422 F HA -0.230 4.297 4.527 -0.000 0.000 0.296 422 F C 2.667 178.570 175.800 0.171 0.000 1.111 422 F CA 1.474 59.561 58.000 0.144 0.000 1.224 422 F CB -0.683 38.409 39.000 0.153 0.000 0.991 422 F HN 0.031 nan 8.300 nan 0.000 0.471 423 Q N 0.095 120.079 119.800 0.306 0.000 2.173 423 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 423 Q C 2.281 178.393 176.000 0.186 0.000 0.989 423 Q CA 1.778 57.698 55.803 0.194 0.000 0.872 423 Q CB -0.462 28.353 28.738 0.129 0.000 0.909 423 Q HN 0.458 nan 8.270 nan 0.000 0.420 424 L N -0.953 120.406 121.223 0.226 0.000 2.017 424 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 424 L C 2.378 179.432 176.870 0.305 0.000 1.073 424 L CA 1.369 56.350 54.840 0.235 0.000 0.745 424 L CB -0.577 41.623 42.059 0.234 0.000 0.894 424 L HN 0.299 nan 8.230 nan 0.000 0.432 425 Y N 0.829 121.257 120.300 0.214 0.000 2.163 425 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 425 Y C 2.517 178.422 175.900 0.008 0.000 1.136 425 Y CA 1.189 59.323 58.100 0.057 0.000 1.147 425 Y CB -0.330 37.924 38.460 -0.344 0.000 0.987 425 Y HN 0.090 nan 8.280 nan 0.000 0.509 426 A N 1.002 123.870 122.820 0.079 0.000 1.883 426 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 426 A C 1.878 179.423 177.584 -0.064 0.000 1.186 426 A CA 1.400 53.436 52.037 -0.001 0.000 0.624 426 A CB -1.552 17.525 19.000 0.127 0.000 0.822 426 A HN 0.563 nan 8.150 nan 0.000 0.444 427 A N 0.595 123.409 122.820 -0.009 0.000 3.051 427 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 427 A C 1.134 178.680 177.584 -0.063 0.000 1.785 427 A CA 0.262 52.282 52.037 -0.028 0.000 1.420 427 A CB -1.079 17.925 19.000 0.006 0.000 1.063 427 A HN 0.540 nan 8.150 nan 0.000 0.630 428 N N 1.744 120.374 118.700 -0.117 0.000 1.942 428 N HA -0.295 4.445 4.740 -0.000 0.000 0.159 428 N C 1.347 176.794 175.510 -0.106 0.000 0.811 428 N CA 2.689 55.659 53.050 -0.133 0.000 0.859 428 N CB -0.306 38.094 38.487 -0.144 0.000 0.940 428 N HN 0.714 nan 8.380 nan 0.000 1.040 429 E N -0.763 119.377 120.200 -0.100 0.000 2.204 429 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 429 E C 0.964 177.496 176.600 -0.113 0.000 0.989 429 E CA 0.481 56.820 56.400 -0.103 0.000 0.824 429 E CB -0.144 29.505 29.700 -0.086 0.000 0.756 429 E HN 0.391 nan 8.360 nan 0.000 0.477 430 N N 0.480 119.125 118.700 -0.092 0.000 2.461 430 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 430 N C 1.193 176.647 175.510 -0.092 0.000 1.134 430 N CA 0.305 53.305 53.050 -0.082 0.000 0.878 430 N CB 0.096 38.553 38.487 -0.051 0.000 0.972 430 N HN 0.054 nan 8.380 nan 0.000 0.456 431 T N 1.330 115.808 114.554 -0.127 0.000 2.464 431 T HA -0.304 4.046 4.350 -0.000 0.000 0.245 431 T C 1.641 176.240 174.700 -0.168 0.000 1.298 431 T CA 1.974 63.984 62.100 -0.151 0.000 1.152 431 T CB -0.240 68.472 68.868 -0.260 0.000 0.854 431 T HN 0.441 nan 8.240 nan 0.000 0.428 432 E N 0.011 119.947 120.200 -0.441 0.000 2.160 432 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 432 E C 2.278 178.890 176.600 0.019 0.000 0.991 432 E CA 1.367 57.594 56.400 -0.289 0.000 0.810 432 E CB -0.097 29.323 29.700 -0.467 0.000 0.742 432 E HN 0.408 nan 8.360 nan 0.000 0.466 433 K N -0.043 120.332 120.400 -0.041 0.000 2.057 433 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 433 K C 2.202 178.816 176.600 0.024 0.000 1.050 433 K CA 0.902 57.181 56.287 -0.013 0.000 0.935 433 K CB -0.084 32.396 32.500 -0.034 0.000 0.715 433 K HN 0.100 nan 8.250 nan 0.000 0.439 434 L N 0.555 121.808 121.223 0.049 0.000 2.005 434 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 434 L C 2.125 179.089 176.870 0.157 0.000 1.072 434 L CA 1.687 56.577 54.840 0.084 0.000 0.744 434 L CB -0.932 41.179 42.059 0.087 0.000 0.895 434 L HN 0.253 nan 8.230 nan 0.000 0.433 435 Y N 1.033 121.382 120.300 0.081 0.000 2.014 435 Y HA -0.368 4.182 4.550 -0.000 0.000 0.272 435 Y C 2.492 178.454 175.900 0.103 0.000 1.164 435 Y CA 2.340 60.518 58.100 0.130 0.000 1.114 435 Y CB -0.793 37.820 38.460 0.254 0.000 0.961 435 Y HN 0.218 nan 8.280 nan 0.000 0.489 436 K N -0.038 120.242 120.400 -0.199 0.000 2.034 436 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 436 K C 2.195 178.718 176.600 -0.129 0.000 1.051 436 K CA 2.144 58.256 56.287 -0.292 0.000 0.931 436 K CB -0.401 32.013 32.500 -0.145 0.000 0.715 436 K HN 0.490 nan 8.250 nan 0.000 0.446 437 E N 0.402 120.582 120.200 -0.034 0.000 2.097 437 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 437 E C 1.917 178.530 176.600 0.022 0.000 1.000 437 E CA 1.454 57.853 56.400 -0.001 0.000 0.804 437 E CB 0.150 29.861 29.700 0.019 0.000 0.740 437 E HN 0.064 nan 8.360 nan 0.000 0.454 438 V N 0.493 120.444 119.914 0.061 0.000 2.270 438 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 438 V C 2.469 178.621 176.094 0.096 0.000 1.043 438 V CA 2.064 64.425 62.300 0.102 0.000 1.014 438 V CB -0.538 31.390 31.823 0.176 0.000 0.645 438 V HN 0.242 nan 8.190 nan 0.000 0.447 439 R N -0.104 120.444 120.500 0.080 0.000 2.200 439 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 439 R C 2.288 178.608 176.300 0.034 0.000 1.127 439 R CA 1.469 57.614 56.100 0.074 0.000 0.989 439 R CB -0.196 30.101 30.300 -0.006 0.000 0.869 439 R HN 0.619 nan 8.270 nan 0.000 0.459 440 Q N -0.177 119.625 119.800 0.004 0.000 2.436 440 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 440 Q C 1.027 177.046 176.000 0.032 0.000 0.965 440 Q CA 0.955 56.763 55.803 0.009 0.000 0.910 440 Q CB 0.334 29.068 28.738 -0.006 0.000 0.980 440 Q HN 0.312 nan 8.270 nan 0.000 0.491 441 R N -1.687 118.842 120.500 0.049 0.000 2.469 441 R HA 0.216 4.556 4.340 -0.000 0.000 0.250 441 R C -0.247 176.097 176.300 0.073 0.000 0.909 441 R CA 0.237 56.372 56.100 0.058 0.000 1.050 441 R CB 1.416 31.753 30.300 0.062 0.000 1.256 441 R HN -0.077 nan 8.270 nan 0.000 0.550 442 T N 0.775 115.380 114.554 0.085 0.000 2.916 442 T HA 0.254 4.604 4.350 -0.000 0.000 0.298 442 T C -0.428 174.335 174.700 0.105 0.000 1.031 442 T CA -0.693 61.465 62.100 0.096 0.000 0.993 442 T CB 1.728 70.660 68.868 0.108 0.000 1.045 442 T HN -0.019 nan 8.240 nan 0.000 0.454 443 N N 1.708 120.466 118.700 0.097 0.000 2.455 443 N HA 0.241 4.981 4.740 -0.000 0.000 0.258 443 N C 0.827 176.401 175.510 0.107 0.000 1.158 443 N CA -0.114 52.996 53.050 0.101 0.000 0.893 443 N CB 0.723 39.260 38.487 0.084 0.000 1.173 443 N HN 0.659 nan 8.380 nan 0.000 0.503 444 A N -0.149 122.741 122.820 0.116 0.000 2.308 444 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 444 A C 0.590 178.244 177.584 0.117 0.000 1.216 444 A CA 0.122 52.224 52.037 0.110 0.000 0.864 444 A CB 0.335 19.398 19.000 0.105 0.000 0.902 444 A HN 0.209 nan 8.150 nan 0.000 0.499 445 L N 0.875 122.192 121.223 0.157 0.000 2.319 445 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 445 L C -0.968 176.037 176.870 0.224 0.000 1.005 445 L CA -0.904 54.054 54.840 0.197 0.000 0.828 445 L CB 1.718 43.944 42.059 0.278 0.000 1.227 445 L HN 0.155 nan 8.230 nan 0.000 0.415 446 D N 2.429 122.964 120.400 0.225 0.000 2.451 446 D HA 0.012 4.652 4.640 -0.000 0.000 0.254 446 D C 1.204 177.669 176.300 0.275 0.000 1.204 446 D CA 0.053 54.199 54.000 0.243 0.000 0.896 446 D CB 1.238 42.192 40.800 0.257 0.000 1.136 446 D HN 0.263 nan 8.370 nan 0.000 0.499 447 V N 3.993 124.044 119.914 0.228 0.000 2.251 447 V HA -0.409 3.711 4.120 -0.000 0.000 0.259 447 V C 2.416 178.581 176.094 0.118 0.000 1.078 447 V CA 2.743 65.169 62.300 0.210 0.000 1.072 447 V CB -0.956 31.018 31.823 0.251 0.000 0.681 447 V HN 0.838 nan 8.190 nan 0.000 0.454 448 Q N -1.438 118.407 119.800 0.076 0.000 2.135 448 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 448 Q C 2.085 178.095 176.000 0.016 0.000 0.981 448 Q CA 2.395 57.991 55.803 -0.344 0.000 0.856 448 Q CB -0.225 28.529 28.738 0.027 0.000 0.902 448 Q HN 0.662 nan 8.270 nan 0.000 0.425 449 F N 0.583 120.603 119.950 0.116 0.000 2.039 449 F HA -0.234 4.293 4.527 -0.000 0.000 0.294 449 F C 2.363 178.148 175.800 -0.025 0.000 1.130 449 F CA 1.406 59.491 58.000 0.142 0.000 1.189 449 F CB -0.996 38.090 39.000 0.144 0.000 0.983 449 F HN 0.213 nan 8.300 nan 0.000 0.471 450 C N -0.005 119.303 119.300 0.013 0.000 2.326 450 C HA -0.328 4.132 4.460 -0.000 0.000 0.269 450 C C 2.585 177.364 174.990 -0.352 0.000 1.140 450 C CA 1.508 60.398 59.018 -0.214 0.000 1.798 450 C CB -2.020 25.744 27.740 0.039 0.000 2.053 450 C HN 0.845 nan 8.230 nan 0.000 0.438 451 W N -0.368 120.702 121.300 -0.382 0.000 2.332 451 W HA -0.233 4.427 4.660 -0.000 0.000 0.321 451 W C 2.576 178.779 176.519 -0.528 0.000 1.219 451 W CA 1.908 58.982 57.345 -0.452 0.000 1.277 451 W CB -0.939 28.210 29.460 -0.517 0.000 1.161 451 W HN 0.468 nan 8.180 nan 0.000 0.476 452 Y N 0.442 120.504 120.300 -0.396 0.000 2.315 452 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 452 Y C 2.377 177.656 175.900 -1.033 0.000 1.154 452 Y CA 1.976 59.680 58.100 -0.659 0.000 1.229 452 Y CB -0.764 37.537 38.460 -0.264 0.000 0.980 452 Y HN 0.032 nan 8.280 nan 0.000 0.540 453 L N -0.869 119.746 121.223 -1.014 0.000 1.961 453 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 453 L C 2.226 178.540 176.870 -0.927 0.000 1.075 453 L CA 1.405 55.636 54.840 -1.014 0.000 0.749 453 L CB -0.679 40.803 42.059 -0.961 0.000 0.890 453 L HN 0.162 nan 8.230 nan 0.000 0.433 454 I N -0.020 119.951 120.570 -0.999 0.000 2.143 454 I HA -0.378 3.792 4.170 -0.000 0.000 0.245 454 I C 2.576 178.225 176.117 -0.780 0.000 1.068 454 I CA 1.647 62.310 61.300 -1.062 0.000 1.326 454 I CB -1.401 35.961 38.000 -1.063 0.000 1.028 454 I HN 0.437 nan 8.210 nan 0.000 0.412 455 Q N 0.343 119.540 119.800 -1.005 0.000 2.084 455 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 455 Q C 2.325 177.884 176.000 -0.734 0.000 0.978 455 Q CA 2.147 57.372 55.803 -0.963 0.000 0.844 455 Q CB -0.548 27.184 28.738 -1.676 0.000 0.898 455 Q HN 0.465 nan 8.270 nan 0.000 0.426 456 T N 0.388 114.384 114.554 -0.932 0.000 2.904 456 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 456 T C 1.626 176.116 174.700 -0.351 0.000 1.059 456 T CA 0.672 62.342 62.100 -0.717 0.000 1.137 456 T CB -0.077 68.179 68.868 -1.020 0.000 0.879 456 T HN 0.169 nan 8.240 nan 0.000 0.467 457 L N 0.179 121.194 121.223 -0.348 0.000 2.109 457 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 457 L C 2.849 179.708 176.870 -0.018 0.000 1.086 457 L CA 1.079 55.838 54.840 -0.135 0.000 0.760 457 L CB -0.370 41.618 42.059 -0.118 0.000 0.910 457 L HN 0.120 nan 8.230 nan 0.000 0.437 458 R N -0.317 120.175 120.500 -0.013 0.000 2.075 458 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 458 R C 1.418 177.791 176.300 0.121 0.000 1.126 458 R CA 1.265 57.417 56.100 0.087 0.000 0.963 458 R CB 0.030 30.402 30.300 0.121 0.000 0.858 458 R HN 0.139 nan 8.270 nan 0.000 0.435 459 F N 0.239 120.111 119.950 -0.129 0.000 2.663 459 F HA 0.189 4.716 4.527 -0.000 0.000 0.299 459 F C 0.758 176.517 175.800 -0.068 0.000 1.143 459 F CA 0.156 58.104 58.000 -0.086 0.000 1.387 459 F CB 0.295 39.246 39.000 -0.081 0.000 1.019 459 F HN 0.007 nan 8.300 nan 0.000 0.523 460 N N -1.048 117.701 118.700 0.082 0.000 2.082 460 N HA 0.123 4.863 4.740 -0.000 0.000 0.228 460 N C 1.701 177.230 175.510 0.031 0.000 1.341 460 N CA 0.830 53.912 53.050 0.052 0.000 0.873 460 N CB 1.224 39.741 38.487 0.049 0.000 1.137 460 N HN 0.248 nan 8.380 nan 0.000 0.505 461 G N 0.931 109.738 108.800 0.012 0.000 2.245 461 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.264 461 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.264 461 G C 1.246 176.157 174.900 0.017 0.000 0.985 461 G CA 1.458 46.558 45.100 -0.001 0.000 0.625 461 G HN 0.316 nan 8.290 nan 0.000 0.536 462 T N -0.347 114.235 114.554 0.047 0.000 2.680 462 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 462 T C 1.420 176.160 174.700 0.066 0.000 1.033 462 T CA 2.100 64.253 62.100 0.089 0.000 1.152 462 T CB -0.017 68.943 68.868 0.153 0.000 0.859 462 T HN 0.701 nan 8.240 nan 0.000 0.452 463 R N -0.911 119.607 120.500 0.031 0.000 2.870 463 R HA 0.522 4.862 4.340 -0.000 0.000 0.262 463 R C -1.693 174.552 176.300 -0.091 0.000 1.112 463 R CA -0.725 55.356 56.100 -0.032 0.000 0.976 463 R CB 1.368 31.641 30.300 -0.046 0.000 1.261 463 R HN 0.034 nan 8.270 nan 0.000 0.453 464 V N 0.072 119.843 119.914 -0.238 0.000 2.304 464 V HA 0.594 4.714 4.120 -0.000 0.000 0.262 464 V C -0.902 174.902 176.094 -0.483 0.000 1.061 464 V CA -0.195 61.944 62.300 -0.267 0.000 0.872 464 V CB -0.033 31.651 31.823 -0.232 0.000 1.077 464 V HN 0.446 nan 8.190 nan 0.000 0.480 465 F N 3.347 123.265 119.950 -0.054 0.000 2.477 465 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 465 F C 0.811 176.588 175.800 -0.039 0.000 1.130 465 F CA -0.536 57.437 58.000 -0.045 0.000 0.948 465 F CB 2.262 41.218 39.000 -0.074 0.000 1.154 465 F HN 0.643 nan 8.300 nan 0.000 0.439 466 S N 4.310 120.132 115.700 0.204 0.000 2.516 466 S HA 0.079 4.549 4.470 -0.000 0.000 0.282 466 S C 1.268 175.923 174.600 0.091 0.000 1.286 466 S CA -0.433 57.831 58.200 0.107 0.000 1.066 466 S CB 0.732 63.978 63.200 0.076 0.000 0.884 466 S HN 0.799 nan 8.310 nan 0.000 0.491 467 K N 3.574 123.998 120.400 0.041 0.000 2.059 467 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 467 K C 1.982 178.581 176.600 -0.002 0.000 1.050 467 K CA 2.413 58.710 56.287 0.017 0.000 0.927 467 K CB -0.258 32.242 32.500 0.001 0.000 0.714 467 K HN 0.770 nan 8.250 nan 0.000 0.447 468 E N -0.051 120.148 120.200 -0.001 0.000 2.097 468 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 468 E C 2.049 178.636 176.600 -0.021 0.000 1.000 468 E CA 1.808 58.196 56.400 -0.019 0.000 0.804 468 E CB -0.158 29.537 29.700 -0.007 0.000 0.740 468 E HN 0.312 nan 8.360 nan 0.000 0.454 469 T N 0.240 114.811 114.554 0.027 0.000 2.857 469 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 469 T C 2.029 176.739 174.700 0.017 0.000 1.048 469 T CA 1.180 63.309 62.100 0.048 0.000 1.139 469 T CB -0.198 68.761 68.868 0.152 0.000 0.874 469 T HN 0.174 nan 8.240 nan 0.000 0.455 470 S N 2.003 117.701 115.700 -0.002 0.000 2.349 470 S HA -0.211 4.259 4.470 -0.000 0.000 0.216 470 S C 1.826 176.390 174.600 -0.060 0.000 1.033 470 S CA 1.563 59.722 58.200 -0.069 0.000 1.021 470 S CB -0.781 62.388 63.200 -0.052 0.000 0.968 470 S HN 0.416 nan 8.310 nan 0.000 0.426 471 D N 1.046 121.388 120.400 -0.097 0.000 2.172 471 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 471 D C 1.992 178.053 176.300 -0.398 0.000 0.999 471 D CA 1.596 55.446 54.000 -0.250 0.000 0.856 471 D CB -0.445 40.163 40.800 -0.321 0.000 0.934 471 D HN 0.780 nan 8.370 nan 0.000 0.453 472 E N 0.821 120.877 120.200 -0.239 0.000 2.130 472 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 472 E C 1.707 178.293 176.600 -0.023 0.000 0.998 472 E CA 1.381 57.693 56.400 -0.147 0.000 0.806 472 E CB 0.023 29.694 29.700 -0.049 0.000 0.738 472 E HN 0.194 nan 8.360 nan 0.000 0.459 473 A N -0.364 122.477 122.820 0.034 0.000 2.267 473 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 473 A C 2.017 179.759 177.584 0.264 0.000 1.192 473 A CA 0.634 52.761 52.037 0.150 0.000 0.851 473 A CB 0.065 19.155 19.000 0.150 0.000 0.881 473 A HN 0.260 nan 8.150 nan 0.000 0.494 474 T N -0.760 113.933 114.554 0.232 0.000 2.851 474 T HA 0.022 4.372 4.350 -0.000 0.000 0.262 474 T C 1.552 176.421 174.700 0.282 0.000 1.043 474 T CA 0.860 63.170 62.100 0.350 0.000 1.140 474 T CB -0.407 68.679 68.868 0.364 0.000 0.872 474 T HN 0.510 nan 8.240 nan 0.000 0.446 475 F N 1.800 121.815 119.950 0.109 0.000 2.046 475 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 475 F C 2.965 178.788 175.800 0.038 0.000 1.123 475 F CA 0.543 58.570 58.000 0.045 0.000 1.199 475 F CB -0.532 38.492 39.000 0.041 0.000 0.972 475 F HN 0.154 nan 8.300 nan 0.000 0.474 476 A N 0.848 123.854 122.820 0.310 0.000 1.893 476 A HA -0.355 3.965 4.320 -0.000 0.000 0.222 476 A C 1.923 179.634 177.584 0.212 0.000 1.309 476 A CA 2.387 54.563 52.037 0.233 0.000 0.681 476 A CB -1.606 17.529 19.000 0.225 0.000 0.842 476 A HN 0.438 nan 8.150 nan 0.000 0.468 477 F N 0.679 120.620 119.950 -0.016 0.000 2.051 477 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 477 F C 2.627 178.309 175.800 -0.196 0.000 1.122 477 F CA 1.320 59.231 58.000 -0.148 0.000 1.201 477 F CB -0.960 37.807 39.000 -0.388 0.000 0.978 477 F HN 0.264 nan 8.300 nan 0.000 0.472 478 A N -0.070 122.618 122.820 -0.221 0.000 2.194 478 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 478 A C 2.260 179.671 177.584 -0.289 0.000 1.162 478 A CA 1.769 53.615 52.037 -0.320 0.000 0.674 478 A CB -1.432 17.497 19.000 -0.118 0.000 0.789 478 A HN 0.542 nan 8.150 nan 0.000 0.470 479 A N -1.514 121.176 122.820 -0.217 0.000 1.887 479 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 479 A C 2.078 179.444 177.584 -0.363 0.000 1.198 479 A CA 1.117 52.953 52.037 -0.334 0.000 0.628 479 A CB -0.377 18.510 19.000 -0.189 0.000 0.847 479 A HN 0.404 nan 8.150 nan 0.000 0.449 480 Q N 0.334 120.092 119.800 -0.070 0.000 2.096 480 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 480 Q C 2.053 177.993 176.000 -0.099 0.000 0.982 480 Q CA 1.337 57.204 55.803 0.106 0.000 0.850 480 Q CB -0.639 28.162 28.738 0.104 0.000 0.901 480 Q HN 0.714 nan 8.270 nan 0.000 0.422 481 L N 0.316 121.337 121.223 -0.336 0.000 2.353 481 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 481 L C 2.254 178.920 176.870 -0.340 0.000 1.133 481 L CA 0.894 55.499 54.840 -0.392 0.000 0.798 481 L CB -0.311 41.413 42.059 -0.559 0.000 0.922 481 L HN 0.282 nan 8.230 nan 0.000 0.445 482 E N 0.171 120.161 120.200 -0.349 0.000 2.140 482 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 482 E C 2.183 178.643 176.600 -0.233 0.000 0.973 482 E CA 0.425 56.608 56.400 -0.360 0.000 0.829 482 E CB 0.036 29.494 29.700 -0.402 0.000 0.781 482 E HN 0.415 nan 8.360 nan 0.000 0.466 483 F N 0.434 120.320 119.950 -0.107 0.000 2.216 483 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 483 F C 2.270 178.034 175.800 -0.060 0.000 1.085 483 F CA 0.545 58.516 58.000 -0.048 0.000 1.326 483 F CB 0.082 39.070 39.000 -0.020 0.000 1.027 483 F HN 0.143 nan 8.300 nan 0.000 0.497 484 A N -0.843 122.017 122.820 0.066 0.000 2.072 484 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 484 A C 1.344 178.884 177.584 -0.074 0.000 1.156 484 A CA 1.015 53.047 52.037 -0.008 0.000 0.701 484 A CB -0.272 18.660 19.000 -0.112 0.000 0.816 484 A HN 0.402 nan 8.150 nan 0.000 0.458 485 Q N -2.299 117.371 119.800 -0.217 0.000 2.498 485 Q HA -0.117 4.223 4.340 -0.000 0.000 0.270 485 Q C -0.851 174.887 176.000 -0.437 0.000 0.936 485 Q CA 0.630 56.227 55.803 -0.345 0.000 1.078 485 Q CB -2.424 26.294 28.738 -0.033 0.000 1.322 485 Q HN 0.536 nan 8.270 nan 0.000 0.582 486 L N 1.582 122.529 121.223 -0.459 0.000 2.556 486 L HA 0.287 4.627 4.340 -0.000 0.000 0.245 486 L C 1.295 177.977 176.870 -0.312 0.000 1.174 486 L CA -0.764 53.888 54.840 -0.313 0.000 1.117 486 L CB 0.014 41.906 42.059 -0.278 0.000 1.409 486 L HN 0.300 nan 8.230 nan 0.000 0.411 487 H N 1.442 120.478 119.070 -0.056 0.000 2.352 487 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 487 H C 1.988 177.302 175.328 -0.025 0.000 1.097 487 H CA 1.602 57.620 56.048 -0.050 0.000 1.311 487 H CB 0.088 29.828 29.762 -0.038 0.000 1.377 487 H HN 0.641 nan 8.280 nan 0.000 0.504 488 G N -0.148 108.697 108.800 0.075 0.000 2.402 488 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 488 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 488 G C 1.659 176.622 174.900 0.105 0.000 1.162 488 G CA 0.880 46.021 45.100 0.068 0.000 0.777 488 G HN 0.398 nan 8.290 nan 0.000 0.539 489 H N 0.733 119.737 119.070 -0.110 0.000 2.326 489 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 489 H C 2.891 178.140 175.328 -0.132 0.000 1.081 489 H CA 1.519 57.472 56.048 -0.159 0.000 1.334 489 H CB -0.445 29.161 29.762 -0.258 0.000 1.385 489 H HN 0.313 nan 8.280 nan 0.000 0.504 490 S N -0.553 115.057 115.700 -0.149 0.000 2.351 490 S HA -0.168 4.302 4.470 -0.000 0.000 0.220 490 S C 2.297 176.842 174.600 -0.091 0.000 1.035 490 S CA 1.521 59.580 58.200 -0.234 0.000 1.031 490 S CB -0.676 62.391 63.200 -0.221 0.000 0.928 490 S HN 0.340 nan 8.310 nan 0.000 0.433 491 L N 0.723 121.953 121.223 0.011 0.000 1.989 491 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 491 L C 2.170 179.112 176.870 0.121 0.000 1.071 491 L CA 2.456 57.333 54.840 0.063 0.000 0.749 491 L CB -1.105 41.002 42.059 0.079 0.000 0.890 491 L HN 0.539 nan 8.230 nan 0.000 0.431 492 F N -0.485 119.464 119.950 -0.001 0.000 2.063 492 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 492 F C 2.170 178.056 175.800 0.143 0.000 1.109 492 F CA 2.245 60.279 58.000 0.057 0.000 1.212 492 F CB -0.792 38.252 39.000 0.074 0.000 0.973 492 F HN -0.099 nan 8.300 nan 0.000 0.480 493 V N -0.161 119.917 119.914 0.273 0.000 2.867 493 V HA -0.258 3.862 4.120 -0.000 0.000 0.260 493 V C 2.396 178.613 176.094 0.205 0.000 1.099 493 V CA 1.854 64.220 62.300 0.110 0.000 1.122 493 V CB -0.901 30.688 31.823 -0.389 0.000 0.708 493 V HN 0.429 nan 8.190 nan 0.000 0.490 494 S N -1.243 114.528 115.700 0.118 0.000 2.428 494 S HA -0.177 4.293 4.470 -0.000 0.000 0.230 494 S C 1.955 176.658 174.600 0.171 0.000 1.014 494 S CA 1.402 59.697 58.200 0.157 0.000 0.957 494 S CB -0.393 62.866 63.200 0.098 0.000 0.784 494 S HN 0.718 nan 8.310 nan 0.000 0.499 495 C N 0.946 120.280 119.300 0.057 0.000 2.409 495 C HA -0.024 4.436 4.460 -0.000 0.000 0.284 495 C C 1.539 176.476 174.990 -0.087 0.000 1.354 495 C CA 0.168 59.136 59.018 -0.083 0.000 1.787 495 C CB -1.814 25.735 27.740 -0.319 0.000 1.900 495 C HN 0.533 nan 8.230 nan 0.000 0.520 496 F N 0.819 120.791 119.950 0.038 0.000 2.695 496 F HA 0.246 4.773 4.527 -0.000 0.000 0.301 496 F C 0.921 176.787 175.800 0.110 0.000 1.182 496 F CA 0.157 58.215 58.000 0.097 0.000 1.412 496 F CB -0.790 38.310 39.000 0.165 0.000 1.056 496 F HN 0.118 nan 8.300 nan 0.000 0.522 497 L N 0.901 122.260 121.223 0.226 0.000 2.331 497 L HA 0.142 4.482 4.340 -0.000 0.000 0.278 497 L C 1.220 178.150 176.870 0.100 0.000 1.106 497 L CA -0.139 54.797 54.840 0.160 0.000 0.824 497 L CB 0.788 42.957 42.059 0.184 0.000 1.142 497 L HN 0.208 nan 8.230 nan 0.000 0.443 498 N N 1.146 119.884 118.700 0.064 0.000 2.197 498 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 498 N C 0.324 175.851 175.510 0.029 0.000 1.030 498 N CA 0.486 53.559 53.050 0.038 0.000 0.851 498 N CB 0.154 38.652 38.487 0.018 0.000 1.003 498 N HN 0.611 nan 8.380 nan 0.000 0.430 499 D N 2.684 123.100 120.400 0.028 0.000 2.389 499 D HA -0.073 4.567 4.640 -0.000 0.000 0.278 499 D C 0.298 176.619 176.300 0.036 0.000 1.398 499 D CA 0.156 54.175 54.000 0.032 0.000 1.090 499 D CB 0.051 40.879 40.800 0.046 0.000 1.108 499 D HN 0.055 nan 8.370 nan 0.000 0.532 500 D N 2.941 123.349 120.400 0.014 0.000 2.203 500 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 500 D C 1.633 177.909 176.300 -0.039 0.000 0.997 500 D CA 1.013 55.010 54.000 -0.004 0.000 0.863 500 D CB 0.219 41.011 40.800 -0.014 0.000 0.928 500 D HN 0.370 nan 8.370 nan 0.000 0.458 501 K N 1.180 121.564 120.400 -0.028 0.000 2.001 501 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 501 K C 1.920 178.500 176.600 -0.032 0.000 1.048 501 K CA 1.586 57.844 56.287 -0.049 0.000 0.932 501 K CB -0.689 31.797 32.500 -0.022 0.000 0.715 501 K HN 0.004 nan 8.250 nan 0.000 0.437 502 A N 0.774 123.618 122.820 0.040 0.000 1.883 502 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 502 A C 2.381 180.019 177.584 0.091 0.000 1.186 502 A CA 2.436 54.536 52.037 0.106 0.000 0.624 502 A CB -1.331 17.832 19.000 0.272 0.000 0.822 502 A HN 0.455 nan 8.150 nan 0.000 0.444 503 A N -0.345 122.533 122.820 0.096 0.000 1.852 503 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 503 A C 2.065 179.686 177.584 0.062 0.000 1.215 503 A CA 2.162 54.263 52.037 0.107 0.000 0.641 503 A CB -0.969 18.092 19.000 0.102 0.000 0.838 503 A HN 0.664 nan 8.150 nan 0.000 0.450 504 E N -0.494 119.637 120.200 -0.114 0.000 2.086 504 E HA -0.346 4.004 4.350 -0.000 0.000 0.205 504 E C 1.756 178.250 176.600 -0.176 0.000 1.027 504 E CA 2.039 58.129 56.400 -0.516 0.000 0.830 504 E CB -0.363 28.811 29.700 -0.876 0.000 0.751 504 E HN 0.577 nan 8.360 nan 0.000 0.456 505 D N -0.897 119.429 120.400 -0.123 0.000 2.126 505 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 505 D C 1.877 178.161 176.300 -0.027 0.000 1.001 505 D CA 2.228 56.190 54.000 -0.064 0.000 0.841 505 D CB -0.233 40.536 40.800 -0.052 0.000 0.949 505 D HN 0.162 nan 8.370 nan 0.000 0.446 506 T N -0.219 114.327 114.554 -0.014 0.000 2.639 506 T HA -0.074 4.276 4.350 -0.000 0.000 0.261 506 T C 2.095 176.816 174.700 0.034 0.000 1.053 506 T CA 1.109 63.193 62.100 -0.026 0.000 1.158 506 T CB -0.403 68.442 68.868 -0.039 0.000 0.863 506 T HN 0.136 nan 8.240 nan 0.000 0.413 507 I N 1.390 122.024 120.570 0.108 0.000 2.121 507 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 507 I C 2.575 178.779 176.117 0.145 0.000 1.047 507 I CA 2.008 63.396 61.300 0.148 0.000 1.308 507 I CB -0.527 37.635 38.000 0.271 0.000 1.015 507 I HN 0.291 nan 8.210 nan 0.000 0.410 508 K N 1.242 121.790 120.400 0.246 0.000 2.044 508 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 508 K C 2.378 179.013 176.600 0.058 0.000 1.049 508 K CA 1.879 58.272 56.287 0.177 0.000 0.927 508 K CB -0.228 32.377 32.500 0.174 0.000 0.713 508 K HN 0.180 nan 8.250 nan 0.000 0.443 509 R N 0.241 120.757 120.500 0.027 0.000 2.075 509 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 509 R C 2.401 178.684 176.300 -0.028 0.000 1.140 509 R CA 1.667 57.758 56.100 -0.016 0.000 0.928 509 R CB -0.549 29.728 30.300 -0.038 0.000 0.834 509 R HN 0.248 nan 8.270 nan 0.000 0.429 510 L N 0.594 121.803 121.223 -0.022 0.000 1.978 510 L HA -0.230 4.110 4.340 -0.000 0.000 0.218 510 L C 2.419 179.260 176.870 -0.049 0.000 1.075 510 L CA 1.677 56.501 54.840 -0.026 0.000 0.767 510 L CB -0.676 41.385 42.059 0.003 0.000 0.890 510 L HN 0.089 nan 8.230 nan 0.000 0.434 511 V N -0.902 118.995 119.914 -0.028 0.000 2.295 511 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 511 V C 2.589 178.648 176.094 -0.058 0.000 1.049 511 V CA 1.906 64.180 62.300 -0.043 0.000 1.024 511 V CB -0.526 31.281 31.823 -0.028 0.000 0.648 511 V HN 0.431 nan 8.190 nan 0.000 0.447 512 M N -0.694 118.880 119.600 -0.044 0.000 2.192 512 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 512 M C 2.259 178.510 176.300 -0.082 0.000 1.071 512 M CA 1.818 57.085 55.300 -0.054 0.000 1.082 512 M CB -1.124 31.451 32.600 -0.042 0.000 1.373 512 M HN 0.351 nan 8.290 nan 0.000 0.408 513 R N 0.075 120.517 120.500 -0.097 0.000 2.128 513 R HA -0.024 4.316 4.340 -0.000 0.000 0.211 513 R C 0.311 176.515 176.300 -0.160 0.000 1.067 513 R CA 0.679 56.706 56.100 -0.122 0.000 1.010 513 R CB 0.534 30.767 30.300 -0.111 0.000 0.922 513 R HN 0.162 nan 8.270 nan 0.000 0.457 514 E N 1.121 121.195 120.200 -0.210 0.000 2.939 514 E HA 0.106 4.456 4.350 -0.000 0.000 0.215 514 E C 1.061 177.551 176.600 -0.183 0.000 1.025 514 E CA -0.175 56.048 56.400 -0.295 0.000 1.259 514 E CB 0.689 29.969 29.700 -0.700 0.000 1.228 514 E HN 0.386 nan 8.360 nan 0.000 0.443 515 I N 0.365 120.869 120.570 -0.109 0.000 2.163 515 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 515 I C 1.901 177.992 176.117 -0.044 0.000 1.081 515 I CA 1.292 62.555 61.300 -0.063 0.000 1.353 515 I CB -0.517 37.459 38.000 -0.041 0.000 1.054 515 I HN 0.124 nan 8.210 nan 0.000 0.407 516 T N 1.585 116.116 114.554 -0.040 0.000 2.685 516 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 516 T C 1.885 176.575 174.700 -0.017 0.000 1.034 516 T CA 1.427 63.515 62.100 -0.019 0.000 1.149 516 T CB -0.520 68.338 68.868 -0.016 0.000 0.860 516 T HN 0.137 nan 8.240 nan 0.000 0.449 517 L N 0.385 121.585 121.223 -0.038 0.000 2.131 517 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 517 L C 1.775 178.650 176.870 0.007 0.000 1.092 517 L CA 1.435 56.267 54.840 -0.012 0.000 0.759 517 L CB -0.469 41.570 42.059 -0.033 0.000 0.903 517 L HN 0.282 nan 8.230 nan 0.000 0.435 518 L N -1.153 120.063 121.223 -0.012 0.000 2.629 518 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 518 L C 1.403 178.280 176.870 0.012 0.000 1.151 518 L CA -0.324 54.520 54.840 0.007 0.000 0.924 518 L CB -0.460 41.597 42.059 -0.003 0.000 1.137 518 L HN 0.100 nan 8.230 nan 0.000 0.457 519 R N 0.207 120.716 120.500 0.014 0.000 2.641 519 R HA 0.456 4.796 4.340 -0.000 0.000 0.197 519 R C 1.822 178.143 176.300 0.034 0.000 1.408 519 R CA 0.414 56.529 56.100 0.025 0.000 1.040 519 R CB -0.761 29.552 30.300 0.022 0.000 2.279 519 R HN -0.047 nan 8.270 nan 0.000 0.520 520 A N 0.579 123.421 122.820 0.036 0.000 1.813 520 A HA -0.336 3.984 4.320 -0.000 0.000 0.282 520 A C 1.668 179.277 177.584 0.043 0.000 2.939 520 A CA 3.666 55.726 52.037 0.039 0.000 0.824 520 A CB -1.250 17.768 19.000 0.030 0.000 0.815 520 A HN 0.687 nan 8.150 nan 0.000 0.565 521 S N -4.215 111.507 115.700 0.037 0.000 2.701 521 S HA 0.216 4.686 4.470 -0.000 0.000 0.242 521 S C 0.960 175.580 174.600 0.034 0.000 1.025 521 S CA 0.832 59.055 58.200 0.038 0.000 1.016 521 S CB -0.053 63.166 63.200 0.031 0.000 0.977 521 S HN 0.425 nan 8.310 nan 0.000 0.546 522 T N 3.211 117.783 114.554 0.029 0.000 3.113 522 T HA 0.161 4.511 4.350 -0.000 0.000 0.263 522 T C 0.384 175.085 174.700 0.002 0.000 1.143 522 T CA 0.767 62.876 62.100 0.015 0.000 1.090 522 T CB -0.237 68.637 68.868 0.010 0.000 0.922 522 T HN 0.578 nan 8.240 nan 0.000 0.521 523 N N -0.620 118.093 118.700 0.022 0.000 2.542 523 N HA -0.090 4.650 4.740 -0.000 0.000 0.218 523 N C 0.081 175.690 175.510 0.165 0.000 1.607 523 N CA 0.514 53.591 53.050 0.044 0.000 3.190 523 N CB -0.443 38.020 38.487 -0.040 0.000 1.504 523 N HN 0.233 nan 8.380 nan 0.000 1.106 524 D N 0.263 120.747 120.400 0.140 0.000 2.911 524 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 524 D C -0.054 176.436 176.300 0.316 0.000 1.041 524 D CA 1.945 56.069 54.000 0.206 0.000 1.013 524 D CB -0.894 40.009 40.800 0.173 0.000 1.093 524 D HN 0.738 nan 8.370 nan 0.000 0.431 525 H N -1.688 117.393 119.070 0.018 0.000 3.770 525 H HA 0.192 4.748 4.556 -0.000 0.000 0.264 525 H C 2.238 177.579 175.328 0.023 0.000 1.164 525 H CA 0.360 56.418 56.048 0.018 0.000 1.158 525 H CB -0.904 28.868 29.762 0.016 0.000 1.653 525 H HN 0.174 nan 8.280 nan 0.000 0.795 526 I N 1.615 122.056 120.570 -0.214 0.000 2.247 526 I HA -0.423 3.747 4.170 -0.000 0.000 0.249 526 I C 2.264 178.361 176.117 -0.034 0.000 1.027 526 I CA 2.084 63.296 61.300 -0.147 0.000 1.316 526 I CB -0.520 37.436 38.000 -0.073 0.000 1.007 526 I HN 0.145 nan 8.210 nan 0.000 0.430 527 L N 0.203 121.427 121.223 0.001 0.000 2.083 527 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 527 L C 2.297 179.180 176.870 0.022 0.000 1.083 527 L CA 1.308 56.155 54.840 0.012 0.000 0.752 527 L CB -0.721 41.344 42.059 0.011 0.000 0.899 527 L HN 0.373 nan 8.230 nan 0.000 0.433 528 N N -0.020 118.712 118.700 0.054 0.000 2.331 528 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 528 N C 1.905 177.457 175.510 0.070 0.000 1.019 528 N CA 0.788 53.876 53.050 0.063 0.000 0.881 528 N CB -0.113 38.432 38.487 0.096 0.000 0.972 528 N HN 0.323 nan 8.380 nan 0.000 0.435 529 R N 0.570 121.118 120.500 0.079 0.000 2.115 529 R HA 0.098 4.438 4.340 -0.000 0.000 0.230 529 R C 1.278 177.613 176.300 0.058 0.000 1.111 529 R CA 0.628 56.773 56.100 0.075 0.000 0.976 529 R CB -0.055 30.258 30.300 0.022 0.000 0.870 529 R HN 0.199 nan 8.270 nan 0.000 0.445 530 L N 0.749 121.999 121.223 0.045 0.000 2.653 530 L HA 0.121 4.461 4.340 -0.000 0.000 0.232 530 L C 0.624 177.494 176.870 0.001 0.000 1.169 530 L CA 0.009 54.870 54.840 0.036 0.000 0.951 530 L CB -0.089 42.000 42.059 0.049 0.000 1.181 530 L HN 0.148 nan 8.230 nan 0.000 0.460 531 K N 1.275 121.677 120.400 0.004 0.000 3.016 531 K HA -0.209 4.111 4.320 -0.000 0.000 0.262 531 K C 0.284 176.855 176.600 -0.048 0.000 1.043 531 K CA 0.196 56.475 56.287 -0.013 0.000 0.761 531 K CB -0.751 31.742 32.500 -0.011 0.000 1.230 531 K HN 0.341 nan 8.250 nan 0.000 0.485 532 I N 1.205 121.739 120.570 -0.060 0.000 2.754 532 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 532 I C -1.598 174.436 176.117 -0.137 0.000 1.166 532 I CA -1.675 59.549 61.300 -0.128 0.000 1.417 532 I CB 0.187 38.126 38.000 -0.102 0.000 1.382 532 I HN 0.010 nan 8.210 nan 0.000 0.588 533 P HA 0.017 nan 4.420 nan 0.000 0.258 533 P C 0.551 177.808 177.300 -0.073 0.000 1.187 533 P CA 0.333 63.334 63.100 -0.166 0.000 0.767 533 P CB 0.443 31.977 31.700 -0.277 0.000 0.770 534 S N 2.541 118.222 115.700 -0.032 0.000 2.381 534 S HA -0.299 4.171 4.470 -0.000 0.000 0.230 534 S C 1.794 176.419 174.600 0.042 0.000 1.052 534 S CA 1.699 59.899 58.200 -0.000 0.000 1.068 534 S CB -0.503 62.691 63.200 -0.009 0.000 0.918 534 S HN 0.551 nan 8.310 nan 0.000 0.448 535 Q N 0.891 120.719 119.800 0.045 0.000 1.993 535 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 535 Q C 2.128 178.189 176.000 0.100 0.000 0.984 535 Q CA 1.372 57.238 55.803 0.105 0.000 0.837 535 Q CB -0.730 28.059 28.738 0.085 0.000 0.902 535 Q HN 0.426 nan 8.270 nan 0.000 0.423 536 L N 0.161 121.400 121.223 0.027 0.000 2.051 536 L HA -0.226 4.114 4.340 -0.000 0.000 0.214 536 L C 1.988 178.865 176.870 0.012 0.000 1.076 536 L CA 1.863 56.704 54.840 0.001 0.000 0.758 536 L CB -0.661 41.346 42.059 -0.087 0.000 0.890 536 L HN 0.437 nan 8.230 nan 0.000 0.433 537 I N -1.694 118.891 120.570 0.026 0.000 2.076 537 I HA -0.334 3.836 4.170 -0.000 0.000 0.237 537 I C 2.356 178.534 176.117 0.102 0.000 1.059 537 I CA 1.801 63.130 61.300 0.048 0.000 1.317 537 I CB -0.631 37.402 38.000 0.055 0.000 1.037 537 I HN 0.297 nan 8.210 nan 0.000 0.398 538 F N 2.299 122.240 119.950 -0.014 0.000 2.091 538 F HA -0.299 4.227 4.527 -0.000 0.000 0.299 538 F C 2.196 177.996 175.800 -0.001 0.000 1.103 538 F CA 1.945 59.942 58.000 -0.005 0.000 1.228 538 F CB -0.713 38.285 39.000 -0.003 0.000 0.984 538 F HN 0.079 nan 8.300 nan 0.000 0.477 539 N N 0.382 119.037 118.700 -0.075 0.000 2.013 539 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 539 N C 2.007 177.421 175.510 -0.160 0.000 1.051 539 N CA 2.145 55.091 53.050 -0.173 0.000 0.851 539 N CB -0.972 37.491 38.487 -0.040 0.000 1.044 539 N HN 0.348 nan 8.380 nan 0.000 0.422 540 A N 0.101 122.872 122.820 -0.081 0.000 1.972 540 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 540 A C 2.144 179.682 177.584 -0.077 0.000 1.169 540 A CA 1.748 53.743 52.037 -0.070 0.000 0.635 540 A CB -0.691 18.282 19.000 -0.046 0.000 0.810 540 A HN 0.388 nan 8.150 nan 0.000 0.446 541 Q N 0.179 119.933 119.800 -0.077 0.000 1.967 541 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 541 Q C 2.114 178.054 176.000 -0.100 0.000 0.985 541 Q CA 2.595 58.364 55.803 -0.057 0.000 0.839 541 Q CB -0.858 27.877 28.738 -0.005 0.000 0.906 541 Q HN 0.497 nan 8.270 nan 0.000 0.423 542 A N 0.599 123.284 122.820 -0.226 0.000 1.903 542 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 542 A C 2.112 179.613 177.584 -0.138 0.000 1.191 542 A CA 1.908 53.789 52.037 -0.260 0.000 0.638 542 A CB -1.241 17.438 19.000 -0.534 0.000 0.823 542 A HN 0.541 nan 8.150 nan 0.000 0.451 543 L N -0.282 120.866 121.223 -0.125 0.000 2.043 543 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 543 L C 2.278 179.149 176.870 0.001 0.000 1.075 543 L CA 2.770 57.572 54.840 -0.062 0.000 0.752 543 L CB -0.556 41.462 42.059 -0.068 0.000 0.891 543 L HN 0.506 nan 8.230 nan 0.000 0.432 544 K N -1.004 119.398 120.400 0.004 0.000 2.044 544 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 544 K C 1.758 178.415 176.600 0.095 0.000 1.049 544 K CA 1.281 57.618 56.287 0.084 0.000 0.945 544 K CB -0.143 32.390 32.500 0.055 0.000 0.724 544 K HN 0.371 nan 8.250 nan 0.000 0.440 545 D N 0.668 121.087 120.400 0.032 0.000 2.149 545 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 545 D C 1.990 178.306 176.300 0.027 0.000 1.001 545 D CA 1.271 55.283 54.000 0.021 0.000 0.849 545 D CB -0.156 40.646 40.800 0.004 0.000 0.939 545 D HN 0.183 nan 8.370 nan 0.000 0.449 546 R N -0.168 120.350 120.500 0.031 0.000 2.073 546 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 546 R C 2.364 178.717 176.300 0.088 0.000 1.134 546 R CA 1.105 57.228 56.100 0.040 0.000 0.952 546 R CB -0.781 29.533 30.300 0.022 0.000 0.850 546 R HN 0.232 nan 8.270 nan 0.000 0.433 547 Y N 1.419 121.709 120.300 -0.017 0.000 2.089 547 Y HA -0.140 4.410 4.550 -0.000 0.000 0.282 547 Y C 1.666 177.577 175.900 0.018 0.000 1.139 547 Y CA 2.146 60.242 58.100 -0.006 0.000 1.123 547 Y CB -0.411 38.031 38.460 -0.030 0.000 0.980 547 Y HN 0.209 nan 8.280 nan 0.000 0.493 548 E N -0.221 119.869 120.200 -0.184 0.000 2.160 548 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 548 E C 2.404 178.948 176.600 -0.094 0.000 0.991 548 E CA 0.821 57.068 56.400 -0.255 0.000 0.810 548 E CB -0.585 29.050 29.700 -0.109 0.000 0.742 548 E HN 0.688 nan 8.360 nan 0.000 0.466 549 G N 2.322 111.099 108.800 -0.039 0.000 2.556 549 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 549 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 549 G C 1.377 176.271 174.900 -0.010 0.000 1.156 549 G CA 1.459 46.554 45.100 -0.010 0.000 0.766 549 G HN 0.235 nan 8.290 nan 0.000 0.583 550 N N -0.255 118.434 118.700 -0.018 0.000 2.251 550 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 550 N C 1.933 177.430 175.510 -0.021 0.000 1.019 550 N CA 1.113 54.155 53.050 -0.013 0.000 0.862 550 N CB -0.893 37.597 38.487 0.006 0.000 0.992 550 N HN 0.474 nan 8.380 nan 0.000 0.429 551 Y N 2.410 122.591 120.300 -0.198 0.000 2.139 551 Y HA -0.151 4.399 4.550 -0.000 0.000 0.282 551 Y C 0.977 176.802 175.900 -0.125 0.000 1.179 551 Y CA 1.116 59.095 58.100 -0.202 0.000 1.161 551 Y CB -0.327 37.922 38.460 -0.352 0.000 0.970 551 Y HN -0.060 nan 8.280 nan 0.000 0.511 552 L N 0.000 121.220 121.223 -0.004 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 552 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 552 L CB 0.000 42.075 42.059 0.026 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502