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 1v3b_1_A DATA FIRST_RESID 142 DATA SEQUENCE ITHDVGIKPL NPDDFWRcTS GLPSLMKTPK IRLMPGPGLL AMPTTVDGcI DATA SEQUENCE RTPSLVINDL IYAYTSNLIT RGcQDIGKSY QVLQIGIITV NSDLVPDLNP DATA SEQUENCE RISHTFNIND NRKScSLALL NTDVYQLcST PKVDERSDYA SPGIEDIVLD DATA SEQUENCE IVNYDGSIST TRFKNNNISF DQPYAALYPS VGPGIYYKGK IIFLGYGGLE DATA SEQUENCE HPINENVIcN TTGcPGKTQR DcNQASHSPW FSDRRMVNSI IVVDKGLNSI DATA SEQUENCE PKLKVWTISM RQNYWGSEGR LLLLGNKIYI YTRSTSWHSK LQLGIIDITD DATA SEQUENCE YSDIRIKWTW HNVLSRPGNN EcPWGHScPD GcITGVYTDA YPLNPTGSIV DATA SEQUENCE SSVILDSQKS RVNPVITYST ATERVNELAI LNRTLSAGYT TTScITHYNK DATA SEQUENCE GYcFHIVEIN HKSLNTLQPM LFKTEIPKSc S 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 142 I HA 0.000 nan 4.170 nan 0.000 0.288 142 I C 0.000 176.147 176.117 0.049 0.000 1.063 142 I CA 0.000 61.386 61.300 0.143 0.000 1.566 142 I CB 0.000 38.068 38.000 0.113 0.000 1.214 143 T N -1.976 112.566 114.554 -0.020 0.000 2.742 143 T HA 0.506 4.856 4.350 0.000 0.000 0.282 143 T C -0.271 174.394 174.700 -0.058 0.000 1.025 143 T CA -0.579 61.434 62.100 -0.144 0.000 1.020 143 T CB 1.342 70.112 68.868 -0.164 0.000 1.317 143 T HN 0.048 nan 8.240 nan 0.000 0.538 144 H N 1.037 120.117 119.070 0.017 0.000 2.929 144 H HA 0.208 4.764 4.556 0.000 0.000 0.358 144 H C 0.122 175.453 175.328 0.004 0.000 1.111 144 H CA 0.162 56.223 56.048 0.021 0.000 1.409 144 H CB 0.100 29.874 29.762 0.020 0.000 1.373 144 H HN 0.606 nan 8.280 nan 0.000 0.610 145 D N 0.442 120.918 120.400 0.127 0.000 2.443 145 D HA -0.067 4.573 4.640 0.000 0.000 0.234 145 D C 0.426 176.747 176.300 0.035 0.000 1.172 145 D CA -0.036 53.996 54.000 0.052 0.000 0.878 145 D CB 0.812 41.608 40.800 -0.007 0.000 1.204 145 D HN 0.211 nan 8.370 nan 0.000 0.453 146 V N 1.849 121.777 119.914 0.024 0.000 2.814 146 V HA 0.290 4.410 4.120 0.000 0.000 0.307 146 V C 1.474 177.440 176.094 -0.213 0.000 1.089 146 V CA 1.516 63.805 62.300 -0.017 0.000 1.212 146 V CB 0.528 32.385 31.823 0.056 0.000 0.912 146 V HN 0.886 nan 8.190 nan 0.000 0.497 147 G N 4.954 113.576 108.800 -0.296 0.000 2.199 147 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 147 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 147 G C 0.077 174.850 174.900 -0.212 0.000 0.982 147 G CA 0.266 45.004 45.100 -0.605 0.000 0.632 147 G HN 0.877 nan 8.290 nan 0.000 0.529 148 I N 1.637 122.171 120.570 -0.059 0.000 2.336 148 I HA 0.537 4.707 4.170 0.000 0.000 0.292 148 I C 0.420 176.561 176.117 0.040 0.000 0.991 148 I CA -0.482 60.818 61.300 -0.000 0.000 1.227 148 I CB 1.482 39.450 38.000 -0.053 0.000 1.366 148 I HN 0.360 nan 8.210 nan 0.000 0.466 149 K N 5.763 126.186 120.400 0.037 0.000 2.555 149 K HA 0.623 4.943 4.320 0.000 0.000 0.279 149 K C -3.175 173.457 176.600 0.053 0.000 0.986 149 K CA -2.009 54.324 56.287 0.078 0.000 0.880 149 K CB 1.504 34.066 32.500 0.103 0.000 1.474 149 K HN 0.021 nan 8.250 nan 0.000 0.433 150 P HA -0.013 nan 4.420 nan 0.000 0.266 150 P C -0.521 176.839 177.300 0.099 0.000 1.195 150 P CA -0.304 62.857 63.100 0.102 0.000 0.768 150 P CB 0.404 32.211 31.700 0.178 0.000 0.838 151 L N 3.651 124.892 121.223 0.030 0.000 2.534 151 L HA 0.093 4.433 4.340 0.000 0.000 0.271 151 L C 0.412 177.395 176.870 0.188 0.000 1.178 151 L CA 0.103 54.948 54.840 0.009 0.000 0.907 151 L CB -0.108 41.796 42.059 -0.258 0.000 1.164 151 L HN 0.324 nan 8.230 nan 0.000 0.482 152 N N 6.598 125.410 118.700 0.186 0.000 2.469 152 N HA 0.357 5.097 4.740 0.000 0.000 0.253 152 N C -2.088 173.581 175.510 0.264 0.000 0.970 152 N CA -2.385 50.791 53.050 0.209 0.000 0.940 152 N CB 1.765 40.364 38.487 0.187 0.000 1.128 152 N HN 0.264 nan 8.380 nan 0.000 0.503 153 P HA -0.130 nan 4.420 nan 0.000 0.217 153 P C 0.417 177.915 177.300 0.331 0.000 1.151 153 P CA 1.173 64.453 63.100 0.300 0.000 0.849 153 P CB 0.375 32.185 31.700 0.184 0.000 0.787 154 D N -0.866 119.688 120.400 0.256 0.000 2.178 154 D HA -0.137 4.503 4.640 0.000 0.000 0.201 154 D C 1.287 177.711 176.300 0.207 0.000 0.980 154 D CA 1.164 55.293 54.000 0.215 0.000 0.842 154 D CB -0.439 40.460 40.800 0.165 0.000 0.948 154 D HN 0.254 nan 8.370 nan 0.000 0.472 155 D N -0.748 119.788 120.400 0.227 0.000 2.277 155 D HA -0.042 4.598 4.640 0.000 0.000 0.209 155 D C 1.748 178.192 176.300 0.240 0.000 0.970 155 D CA 0.025 54.144 54.000 0.198 0.000 0.874 155 D CB -0.275 40.637 40.800 0.186 0.000 0.982 155 D HN 0.150 nan 8.370 nan 0.000 0.504 156 F N 0.399 120.452 119.950 0.172 0.000 2.128 156 F HA 0.010 4.538 4.527 0.000 0.000 0.295 156 F C 1.085 177.033 175.800 0.246 0.000 1.100 156 F CA 0.722 58.840 58.000 0.196 0.000 1.260 156 F CB -0.008 39.132 39.000 0.235 0.000 1.009 156 F HN -0.029 nan 8.300 nan 0.000 0.476 157 W N 4.763 126.083 121.300 0.032 0.000 1.564 157 W HA 0.233 4.893 4.660 0.000 0.000 0.448 157 W C -0.455 176.023 176.519 -0.069 0.000 0.601 157 W CA -0.051 57.256 57.345 -0.064 0.000 2.326 157 W CB -0.480 29.031 29.460 0.086 0.000 1.355 157 W HN -0.013 nan 8.180 nan 0.000 0.382 158 R N 0.434 120.764 120.500 -0.283 0.000 2.764 158 R HA 0.491 4.831 4.340 0.000 0.000 0.270 158 R C -1.490 174.635 176.300 -0.292 0.000 1.014 158 R CA -0.669 55.298 56.100 -0.221 0.000 0.904 158 R CB 1.991 32.247 30.300 -0.073 0.000 1.236 158 R HN -0.053 nan 8.270 nan 0.000 0.466 159 c N 0.370 118.837 118.600 -0.222 0.000 2.535 159 c HA 0.237 4.807 4.570 0.000 0.000 0.319 159 c C 1.829 175.843 174.090 -0.125 0.000 1.171 159 c CA -0.609 55.600 56.329 -0.200 0.000 1.394 159 c CB 1.775 44.151 42.510 -0.223 0.000 1.990 159 c HN 1.029 nan 8.230 nan 0.000 0.466 160 T N 1.767 116.259 114.554 -0.103 0.000 2.624 160 T HA -0.106 4.244 4.350 0.000 0.000 0.268 160 T C 0.647 175.307 174.700 -0.067 0.000 1.041 160 T CA 2.449 64.507 62.100 -0.070 0.000 1.159 160 T CB -0.089 68.742 68.868 -0.061 0.000 0.863 160 T HN 0.947 nan 8.240 nan 0.000 0.434 161 S N -0.695 114.959 115.700 -0.077 0.000 2.547 161 S HA 0.700 5.170 4.470 0.000 0.000 0.281 161 S C 0.123 174.671 174.600 -0.086 0.000 1.118 161 S CA -0.351 57.808 58.200 -0.069 0.000 0.947 161 S CB 1.599 64.766 63.200 -0.055 0.000 1.053 161 S HN 1.265 nan 8.310 nan 0.000 0.482 162 G N 1.095 109.847 108.800 -0.080 0.000 2.610 162 G HA2 0.013 3.973 3.960 0.000 0.000 0.304 162 G HA3 0.013 3.973 3.960 0.000 0.000 0.304 162 G C -1.472 173.357 174.900 -0.119 0.000 1.309 162 G CA -0.700 44.346 45.100 -0.090 0.000 0.906 162 G HN 0.971 nan 8.290 nan 0.000 0.521 163 L N 1.625 122.769 121.223 -0.133 0.000 2.346 163 L HA 0.607 4.947 4.340 0.000 0.000 0.274 163 L C -1.843 174.862 176.870 -0.276 0.000 1.007 163 L CA -2.017 52.719 54.840 -0.174 0.000 0.818 163 L CB 2.604 44.602 42.059 -0.101 0.000 1.284 163 L HN 0.536 nan 8.230 nan 0.000 0.424 164 P HA 0.287 nan 4.420 nan 0.000 0.281 164 P C -1.147 175.788 177.300 -0.609 0.000 1.249 164 P CA -0.275 62.365 63.100 -0.768 0.000 0.810 164 P CB 1.837 32.681 31.700 -1.428 0.000 1.008 165 S N 1.362 116.818 115.700 -0.407 0.000 2.611 165 S HA 0.496 4.966 4.470 0.000 0.000 0.268 165 S C -0.891 173.795 174.600 0.143 0.000 1.156 165 S CA -0.979 57.255 58.200 0.056 0.000 0.817 165 S CB 0.488 63.729 63.200 0.068 0.000 1.122 165 S HN 0.237 nan 8.310 nan 0.000 0.466 166 L N 1.487 122.888 121.223 0.297 0.000 2.326 166 L HA 0.458 4.798 4.340 0.000 0.000 0.278 166 L C 0.060 176.984 176.870 0.090 0.000 1.092 166 L CA -0.467 54.498 54.840 0.207 0.000 0.810 166 L CB 0.757 42.955 42.059 0.231 0.000 1.153 166 L HN 0.612 nan 8.230 nan 0.000 0.439 167 M N 2.785 122.403 119.600 0.032 0.000 2.249 167 M HA 0.254 4.734 4.480 0.000 0.000 0.351 167 M C 0.758 177.069 176.300 0.018 0.000 1.180 167 M CA -0.328 54.977 55.300 0.009 0.000 1.127 167 M CB 1.396 33.984 32.600 -0.021 0.000 1.546 167 M HN 0.473 nan 8.290 nan 0.000 0.461 168 K N 0.355 120.767 120.400 0.021 0.000 2.243 168 K HA 0.042 4.362 4.320 0.000 0.000 0.201 168 K C 0.480 177.088 176.600 0.013 0.000 1.051 168 K CA 0.877 57.179 56.287 0.025 0.000 0.970 168 K CB 0.092 32.606 32.500 0.025 0.000 0.755 168 K HN 0.864 nan 8.250 nan 0.000 0.465 169 T N -0.665 113.890 114.554 0.003 0.000 2.900 169 T HA 0.418 4.768 4.350 0.000 0.000 0.303 169 T C -3.002 171.690 174.700 -0.013 0.000 1.142 169 T CA -2.256 59.843 62.100 -0.003 0.000 1.007 169 T CB 2.049 70.916 68.868 -0.001 0.000 1.156 169 T HN -0.281 nan 8.240 nan 0.000 0.490 170 P HA 0.245 nan 4.420 nan 0.000 0.269 170 P C -0.367 176.930 177.300 -0.006 0.000 1.215 170 P CA -0.608 62.487 63.100 -0.009 0.000 0.780 170 P CB 0.475 32.169 31.700 -0.010 0.000 0.898 171 K N 2.707 123.109 120.400 0.003 0.000 2.382 171 K HA 0.145 4.465 4.320 0.000 0.000 0.275 171 K C 0.516 177.125 176.600 0.015 0.000 1.009 171 K CA -0.426 55.868 56.287 0.012 0.000 0.970 171 K CB 0.107 32.614 32.500 0.012 0.000 0.934 171 K HN 0.440 nan 8.250 nan 0.000 0.479 172 I N 0.743 121.331 120.570 0.030 0.000 2.993 172 I HA 0.140 4.310 4.170 0.000 0.000 0.286 172 I C -0.188 175.958 176.117 0.048 0.000 1.215 172 I CA -0.159 61.167 61.300 0.044 0.000 1.393 172 I CB 0.451 38.520 38.000 0.116 0.000 1.371 172 I HN 0.522 nan 8.210 nan 0.000 0.602 173 R N 4.192 124.726 120.500 0.057 0.000 2.795 173 R HA 0.620 4.960 4.340 0.000 0.000 0.275 173 R C -1.219 175.135 176.300 0.089 0.000 0.981 173 R CA -1.113 55.023 56.100 0.059 0.000 0.917 173 R CB 2.040 32.370 30.300 0.050 0.000 1.202 173 R HN 0.565 nan 8.270 nan 0.000 0.469 174 L N 2.617 123.899 121.223 0.099 0.000 2.416 174 L HA 0.275 4.615 4.340 0.000 0.000 0.272 174 L C 0.196 177.138 176.870 0.120 0.000 1.161 174 L CA 0.241 55.166 54.840 0.142 0.000 0.845 174 L CB 0.456 42.621 42.059 0.177 0.000 1.119 174 L HN 0.433 nan 8.230 nan 0.000 0.464 175 M N 5.683 125.359 119.600 0.127 0.000 2.069 175 M HA 0.298 4.778 4.480 0.000 0.000 0.349 175 M C -2.081 174.265 176.300 0.078 0.000 1.194 175 M CA -1.726 53.629 55.300 0.093 0.000 1.081 175 M CB 0.960 33.614 32.600 0.090 0.000 1.500 175 M HN 0.315 nan 8.290 nan 0.000 0.438 176 P HA 0.640 nan 4.420 nan 0.000 0.286 176 P C 0.050 177.360 177.300 0.017 0.000 1.293 176 P CA 0.077 63.201 63.100 0.040 0.000 0.770 176 P CB 0.951 32.675 31.700 0.040 0.000 1.206 177 G N -1.043 107.758 108.800 0.001 0.000 2.340 177 G HA2 0.213 4.173 3.960 0.000 0.000 0.527 177 G HA3 0.213 4.173 3.960 0.000 0.000 0.527 177 G C -3.078 171.804 174.900 -0.029 0.000 1.381 177 G CA -0.745 44.349 45.100 -0.010 0.000 1.001 177 G HN 0.684 nan 8.290 nan 0.000 0.626 178 P HA 0.564 nan 4.420 nan 0.000 0.274 178 P C 0.306 177.567 177.300 -0.065 0.000 1.231 178 P CA 0.300 63.374 63.100 -0.044 0.000 0.790 178 P CB 1.464 33.144 31.700 -0.033 0.000 0.951 179 G N 1.070 109.819 108.800 -0.085 0.000 2.448 179 G HA2 0.603 4.563 3.960 0.000 0.000 0.324 179 G HA3 0.603 4.563 3.960 0.000 0.000 0.324 179 G C -1.406 173.437 174.900 -0.095 0.000 1.203 179 G CA -0.747 44.284 45.100 -0.116 0.000 0.954 179 G HN 0.469 nan 8.290 nan 0.000 0.480 180 L N 2.201 123.362 121.223 -0.103 0.000 2.462 180 L HA 0.441 4.781 4.340 0.000 0.000 0.255 180 L C -0.696 176.131 176.870 -0.072 0.000 1.076 180 L CA -0.232 54.570 54.840 -0.064 0.000 0.920 180 L CB 0.876 42.914 42.059 -0.035 0.000 1.214 180 L HN 0.213 nan 8.230 nan 0.000 0.472 181 L N 1.792 122.977 121.223 -0.063 0.000 2.354 181 L HA 0.727 5.067 4.340 0.000 0.000 0.269 181 L C 0.508 177.418 176.870 0.066 0.000 1.005 181 L CA -0.884 53.941 54.840 -0.025 0.000 0.819 181 L CB 2.086 44.081 42.059 -0.107 0.000 1.311 181 L HN 0.489 nan 8.230 nan 0.000 0.423 182 A N 3.759 126.669 122.820 0.150 0.000 2.561 182 A HA 0.432 4.752 4.320 0.000 0.000 0.234 182 A C -0.107 177.516 177.584 0.065 0.000 1.055 182 A CA 0.303 52.392 52.037 0.087 0.000 0.756 182 A CB 0.130 19.182 19.000 0.087 0.000 0.986 182 A HN 0.766 nan 8.150 nan 0.000 0.505 183 M N 1.100 120.717 119.600 0.029 0.000 2.667 183 M HA 0.771 5.251 4.480 0.000 0.000 0.286 183 M C -2.956 173.349 176.300 0.009 0.000 1.270 183 M CA -2.112 53.207 55.300 0.032 0.000 0.826 183 M CB 1.227 33.846 32.600 0.032 0.000 1.743 183 M HN 0.269 nan 8.290 nan 0.000 0.460 184 P HA 0.371 nan 4.420 nan 0.000 0.276 184 P C -0.134 177.164 177.300 -0.004 0.000 1.261 184 P CA -0.342 62.763 63.100 0.008 0.000 0.800 184 P CB 0.641 32.363 31.700 0.036 0.000 1.066 185 T N -4.607 109.939 114.554 -0.013 0.000 3.228 185 T HA 0.295 4.645 4.350 0.000 0.000 0.278 185 T C 0.073 174.776 174.700 0.005 0.000 1.014 185 T CA -0.301 61.792 62.100 -0.013 0.000 0.904 185 T CB -0.932 67.915 68.868 -0.035 0.000 1.110 185 T HN 0.540 nan 8.240 nan 0.000 0.541 186 T N -2.361 112.205 114.554 0.019 0.000 2.912 186 T HA 0.544 4.894 4.350 0.000 0.000 0.299 186 T C 0.792 175.510 174.700 0.031 0.000 1.052 186 T CA -0.569 61.547 62.100 0.027 0.000 0.996 186 T CB 1.872 70.762 68.868 0.037 0.000 1.070 186 T HN -0.170 nan 8.240 nan 0.000 0.465 187 V N 1.509 121.440 119.914 0.028 0.000 2.759 187 V HA -0.036 4.084 4.120 0.000 0.000 0.256 187 V C 1.699 177.818 176.094 0.043 0.000 1.080 187 V CA 2.398 64.716 62.300 0.031 0.000 1.101 187 V CB -0.613 31.223 31.823 0.021 0.000 0.698 187 V HN 1.011 nan 8.190 nan 0.000 0.477 188 D N -0.646 119.779 120.400 0.041 0.000 2.349 188 D HA 0.157 4.797 4.640 0.000 0.000 0.214 188 D C 0.987 177.318 176.300 0.051 0.000 1.063 188 D CA 0.447 54.474 54.000 0.045 0.000 0.847 188 D CB -0.316 40.507 40.800 0.038 0.000 0.933 188 D HN 0.378 nan 8.370 nan 0.000 0.513 189 G N -0.184 108.648 108.800 0.054 0.000 2.636 189 G HA2 0.358 4.318 3.960 0.000 0.000 0.246 189 G HA3 0.358 4.318 3.960 0.000 0.000 0.246 189 G C -0.609 174.326 174.900 0.059 0.000 1.216 189 G CA -0.312 44.823 45.100 0.059 0.000 0.854 189 G HN 0.390 nan 8.290 nan 0.000 0.572 190 c N 1.670 120.303 118.600 0.055 0.000 2.783 190 c HA 0.656 5.226 4.570 0.000 0.000 0.312 190 c C -0.596 173.516 174.090 0.037 0.000 1.182 190 c CA -1.041 55.314 56.329 0.043 0.000 1.432 190 c CB 0.526 43.057 42.510 0.035 0.000 1.933 190 c HN 0.574 nan 8.230 nan 0.000 0.473 191 I N 5.964 126.548 120.570 0.024 0.000 2.377 191 I HA 0.599 4.769 4.170 0.000 0.000 0.293 191 I C 0.078 176.186 176.117 -0.014 0.000 0.987 191 I CA -0.280 61.029 61.300 0.015 0.000 1.185 191 I CB 1.414 39.432 38.000 0.029 0.000 1.341 191 I HN 0.678 nan 8.210 nan 0.000 0.455 192 R N 2.419 122.895 120.500 -0.040 0.000 2.888 192 R HA 0.392 4.732 4.340 0.000 0.000 0.264 192 R C -0.129 176.069 176.300 -0.170 0.000 1.045 192 R CA -0.569 55.483 56.100 -0.081 0.000 0.962 192 R CB 1.066 31.335 30.300 -0.052 0.000 1.210 192 R HN 0.786 nan 8.270 nan 0.000 0.479 193 T N -1.183 113.208 114.554 -0.271 0.000 3.473 193 T HA -0.113 4.238 4.350 0.000 0.000 0.403 193 T C -1.946 172.421 174.700 -0.555 0.000 0.768 193 T CA -0.096 61.715 62.100 -0.482 0.000 2.009 193 T CB -1.665 67.043 68.868 -0.266 0.000 1.715 193 T HN 0.449 nan 8.240 nan 0.000 0.666 194 P HA 0.442 nan 4.420 nan 0.000 0.271 194 P C -0.116 176.992 177.300 -0.321 0.000 1.218 194 P CA -0.071 62.812 63.100 -0.362 0.000 0.780 194 P CB 1.288 32.983 31.700 -0.007 0.000 0.901 195 S N 2.283 117.893 115.700 -0.150 0.000 2.546 195 S HA 0.670 5.140 4.470 0.000 0.000 0.274 195 S C -1.267 173.455 174.600 0.204 0.000 1.121 195 S CA -0.797 57.465 58.200 0.103 0.000 0.887 195 S CB 1.504 64.750 63.200 0.078 0.000 1.094 195 S HN 0.377 nan 8.310 nan 0.000 0.474 196 L N 2.312 123.721 121.223 0.309 0.000 2.410 196 L HA 0.907 5.247 4.340 0.000 0.000 0.270 196 L C -1.315 175.720 176.870 0.275 0.000 0.983 196 L CA -0.608 54.437 54.840 0.341 0.000 0.822 196 L CB 1.782 44.030 42.059 0.316 0.000 1.285 196 L HN 0.865 nan 8.230 nan 0.000 0.409 197 V N 6.319 126.397 119.914 0.274 0.000 2.876 197 V HA 0.709 4.829 4.120 0.000 0.000 0.312 197 V C -1.014 175.232 176.094 0.253 0.000 1.085 197 V CA -0.441 62.002 62.300 0.237 0.000 0.945 197 V CB 2.208 34.154 31.823 0.204 0.000 1.017 197 V HN 0.739 nan 8.190 nan 0.000 0.428 198 I N 6.226 126.934 120.570 0.230 0.000 2.569 198 I HA 0.534 4.704 4.170 0.000 0.000 0.290 198 I C -0.811 175.445 176.117 0.231 0.000 1.088 198 I CA -0.616 60.835 61.300 0.251 0.000 1.047 198 I CB 2.278 40.390 38.000 0.187 0.000 1.237 198 I HN 0.852 nan 8.210 nan 0.000 0.421 199 N N 2.726 121.579 118.700 0.254 0.000 3.294 199 N HA 0.296 5.036 4.740 0.000 0.000 0.355 199 N C 0.085 175.748 175.510 0.256 0.000 1.497 199 N CA -0.635 52.535 53.050 0.199 0.000 0.707 199 N CB 0.294 38.857 38.487 0.127 0.000 1.732 199 N HN 0.324 nan 8.380 nan 0.000 0.640 200 D N -0.654 119.849 120.400 0.172 0.000 2.351 200 D HA 0.043 4.683 4.640 0.000 0.000 0.216 200 D C 1.205 177.557 176.300 0.086 0.000 0.968 200 D CA 0.855 54.959 54.000 0.172 0.000 0.899 200 D CB 0.199 41.061 40.800 0.104 0.000 0.907 200 D HN 0.433 nan 8.370 nan 0.000 0.514 201 L N -0.752 120.398 121.223 -0.121 0.000 2.586 201 L HA 0.286 4.626 4.340 0.000 0.000 0.204 201 L C 1.111 177.409 176.870 -0.954 0.000 1.053 201 L CA 0.103 54.680 54.840 -0.438 0.000 0.856 201 L CB 0.259 42.152 42.059 -0.276 0.000 1.192 201 L HN -0.096 nan 8.230 nan 0.000 0.484 202 I N -3.206 117.046 120.570 -0.531 0.000 3.466 202 I HA 0.526 4.696 4.170 0.000 0.000 0.311 202 I C -1.232 175.020 176.117 0.224 0.000 1.155 202 I CA -1.069 60.059 61.300 -0.288 0.000 0.959 202 I CB 2.181 40.000 38.000 -0.302 0.000 1.332 202 I HN -0.007 nan 8.210 nan 0.000 0.483 203 Y N 0.697 121.090 120.300 0.156 0.000 2.605 203 Y HA 0.957 5.507 4.550 0.000 0.000 0.343 203 Y C -1.108 174.863 175.900 0.118 0.000 1.036 203 Y CA -1.035 57.149 58.100 0.140 0.000 1.065 203 Y CB 1.544 40.053 38.460 0.082 0.000 1.288 203 Y HN 0.914 nan 8.280 nan 0.000 0.481 204 A N 1.895 124.789 122.820 0.123 0.000 2.515 204 A HA 0.694 5.014 4.320 0.000 0.000 0.298 204 A C -2.571 175.203 177.584 0.316 0.000 1.059 204 A CA -0.731 51.324 52.037 0.030 0.000 0.698 204 A CB 1.481 20.519 19.000 0.063 0.000 1.289 204 A HN 1.074 nan 8.150 nan 0.000 0.404 205 Y N 0.556 120.945 120.300 0.148 0.000 2.421 205 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 205 Y C -0.446 175.524 175.900 0.117 0.000 0.996 205 Y CA -0.179 58.026 58.100 0.174 0.000 1.046 205 Y CB 2.113 40.713 38.460 0.234 0.000 1.226 205 Y HN 0.842 nan 8.280 nan 0.000 0.445 206 T N 4.100 118.312 114.554 -0.570 0.000 2.906 206 T HA 0.812 5.162 4.350 0.000 0.000 0.295 206 T C -1.464 172.860 174.700 -0.627 0.000 1.061 206 T CA -0.174 61.655 62.100 -0.451 0.000 1.000 206 T CB 0.905 69.686 68.868 -0.145 0.000 1.103 206 T HN 0.977 nan 8.240 nan 0.000 0.486 207 S N 3.132 118.606 115.700 -0.377 0.000 2.565 207 S HA 0.518 4.988 4.470 0.000 0.000 0.269 207 S C -1.367 173.170 174.600 -0.105 0.000 1.153 207 S CA -1.063 56.977 58.200 -0.268 0.000 0.835 207 S CB 1.505 64.561 63.200 -0.240 0.000 1.122 207 S HN 0.754 nan 8.310 nan 0.000 0.462 208 N N 0.737 119.391 118.700 -0.076 0.000 2.430 208 N HA 0.493 5.233 4.740 0.000 0.000 0.292 208 N C -1.674 173.853 175.510 0.028 0.000 1.051 208 N CA -0.479 52.564 53.050 -0.011 0.000 0.917 208 N CB 1.207 39.675 38.487 -0.030 0.000 1.164 208 N HN 0.649 nan 8.380 nan 0.000 0.484 209 L N 5.499 126.778 121.223 0.094 0.000 2.325 209 L HA 0.577 4.917 4.340 0.000 0.000 0.281 209 L C -1.164 175.800 176.870 0.157 0.000 1.004 209 L CA -0.471 54.442 54.840 0.122 0.000 0.823 209 L CB 0.982 43.121 42.059 0.133 0.000 1.236 209 L HN 0.440 nan 8.230 nan 0.000 0.415 210 I N 4.200 124.831 120.570 0.102 0.000 2.377 210 I HA 0.279 4.449 4.170 0.000 0.000 0.293 210 I C 1.276 177.450 176.117 0.095 0.000 0.987 210 I CA -0.294 61.056 61.300 0.083 0.000 1.185 210 I CB 2.039 40.068 38.000 0.049 0.000 1.341 210 I HN 0.788 nan 8.210 nan 0.000 0.455 211 T N 2.184 116.799 114.554 0.102 0.000 3.035 211 T HA -0.039 4.311 4.350 0.000 0.000 0.268 211 T C 0.865 175.605 174.700 0.067 0.000 1.109 211 T CA 0.564 62.726 62.100 0.102 0.000 1.119 211 T CB 0.001 68.937 68.868 0.114 0.000 0.900 211 T HN 0.625 nan 8.240 nan 0.000 0.503 212 R N 0.175 120.707 120.500 0.052 0.000 2.631 212 R HA 0.495 4.835 4.340 0.000 0.000 0.289 212 R C -0.087 176.236 176.300 0.039 0.000 1.303 212 R CA 0.271 56.396 56.100 0.043 0.000 0.989 212 R CB 0.651 30.972 30.300 0.035 0.000 1.208 212 R HN 0.481 nan 8.270 nan 0.000 0.461 213 G N 1.328 110.153 108.800 0.040 0.000 2.757 213 G HA2 -0.250 3.710 3.960 0.000 0.000 0.638 213 G HA3 -0.250 3.710 3.960 0.000 0.000 0.638 213 G C 0.139 175.061 174.900 0.037 0.000 1.344 213 G CA -0.300 44.823 45.100 0.038 0.000 0.855 213 G HN 0.630 nan 8.290 nan 0.000 0.537 214 c N 0.580 119.201 118.600 0.034 0.000 3.038 214 c HA 0.428 4.998 4.570 0.000 0.000 0.279 214 c C 0.929 175.038 174.090 0.032 0.000 1.276 214 c CA 0.013 56.361 56.329 0.031 0.000 1.697 214 c CB -0.641 41.886 42.510 0.028 0.000 2.032 214 c HN 0.652 nan 8.230 nan 0.000 0.636 215 Q N 1.182 121.004 119.800 0.035 0.000 2.205 215 Q HA 0.363 4.703 4.340 0.000 0.000 0.249 215 Q C -0.295 175.726 176.000 0.035 0.000 0.948 215 Q CA -0.125 55.702 55.803 0.040 0.000 0.895 215 Q CB 0.441 29.206 28.738 0.046 0.000 1.249 215 Q HN 0.172 nan 8.270 nan 0.000 0.458 216 D N 1.097 121.519 120.400 0.037 0.000 2.450 216 D HA 0.001 4.641 4.640 0.000 0.000 0.247 216 D C 0.098 176.416 176.300 0.029 0.000 1.162 216 D CA 0.225 54.244 54.000 0.031 0.000 0.879 216 D CB 0.420 41.242 40.800 0.037 0.000 1.163 216 D HN 0.609 nan 8.370 nan 0.000 0.472 217 I N 0.613 121.194 120.570 0.019 0.000 3.936 217 I HA 0.469 4.640 4.170 0.000 0.000 0.330 217 I C 1.141 177.261 176.117 0.006 0.000 1.509 217 I CA -0.327 60.982 61.300 0.015 0.000 1.126 217 I CB 0.232 38.240 38.000 0.014 0.000 1.115 217 I HN 0.522 nan 8.210 nan 0.000 0.424 218 G N 2.172 110.974 108.800 0.005 0.000 2.234 218 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 218 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 218 G C 0.123 175.009 174.900 -0.022 0.000 0.997 218 G CA 0.338 45.436 45.100 -0.003 0.000 0.623 218 G HN 0.674 nan 8.290 nan 0.000 0.514 219 K N -0.686 119.692 120.400 -0.036 0.000 2.551 219 K HA 0.746 5.066 4.320 0.000 0.000 0.269 219 K C -0.684 175.861 176.600 -0.092 0.000 0.949 219 K CA 0.030 56.271 56.287 -0.077 0.000 0.849 219 K CB 2.029 34.464 32.500 -0.108 0.000 1.411 219 K HN 1.341 nan 8.250 nan 0.000 0.432 220 S N -0.153 115.461 115.700 -0.144 0.000 2.622 220 S HA 0.372 4.842 4.470 0.000 0.000 0.275 220 S C -1.607 172.917 174.600 -0.126 0.000 1.112 220 S CA -1.043 57.092 58.200 -0.109 0.000 0.837 220 S CB 0.033 63.231 63.200 -0.004 0.000 1.082 220 S HN 0.517 nan 8.310 nan 0.000 0.456 221 Y N 0.734 121.046 120.300 0.020 0.000 2.352 221 Y HA 0.715 5.265 4.550 0.000 0.000 0.326 221 Y C 0.516 176.442 175.900 0.043 0.000 1.166 221 Y CA -0.372 57.748 58.100 0.034 0.000 1.182 221 Y CB 1.224 39.694 38.460 0.016 0.000 1.216 221 Y HN 0.784 nan 8.280 nan 0.000 0.474 222 Q N 1.688 121.647 119.800 0.265 0.000 2.331 222 Q HA 0.614 4.954 4.340 0.000 0.000 0.267 222 Q C -1.890 174.275 176.000 0.274 0.000 1.006 222 Q CA -0.639 55.278 55.803 0.189 0.000 0.818 222 Q CB 1.575 30.372 28.738 0.099 0.000 1.276 222 Q HN 0.545 nan 8.270 nan 0.000 0.450 223 V N 5.127 125.132 119.914 0.151 0.000 2.409 223 V HA 0.492 4.612 4.120 0.000 0.000 0.291 223 V C -0.974 175.187 176.094 0.111 0.000 1.020 223 V CA -0.885 61.488 62.300 0.122 0.000 0.848 223 V CB 1.344 33.193 31.823 0.043 0.000 0.990 223 V HN 0.744 nan 8.190 nan 0.000 0.430 224 L N 4.711 126.051 121.223 0.195 0.000 2.313 224 L HA 0.611 4.951 4.340 0.000 0.000 0.283 224 L C -0.359 176.598 176.870 0.144 0.000 1.013 224 L CA 0.184 55.133 54.840 0.182 0.000 0.816 224 L CB 1.625 43.890 42.059 0.344 0.000 1.236 224 L HN 0.813 nan 8.230 nan 0.000 0.419 225 Q N 5.100 124.985 119.800 0.142 0.000 2.316 225 Q HA 0.661 5.001 4.340 0.000 0.000 0.264 225 Q C -1.667 174.334 176.000 0.002 0.000 0.987 225 Q CA -0.603 55.275 55.803 0.125 0.000 0.852 225 Q CB 1.620 30.517 28.738 0.265 0.000 1.287 225 Q HN 0.791 nan 8.270 nan 0.000 0.448 226 I N 2.573 123.092 120.570 -0.086 0.000 2.647 226 I HA 0.766 4.936 4.170 0.000 0.000 0.295 226 I C 0.161 176.095 176.117 -0.306 0.000 1.078 226 I CA -0.665 60.496 61.300 -0.231 0.000 1.048 226 I CB 2.418 40.411 38.000 -0.011 0.000 1.239 226 I HN 0.847 nan 8.210 nan 0.000 0.421 227 G N 5.170 113.595 108.800 -0.625 0.000 2.588 227 G HA2 0.668 4.628 3.960 0.000 0.000 0.281 227 G HA3 0.668 4.628 3.960 0.000 0.000 0.281 227 G C -1.520 173.382 174.900 0.003 0.000 1.223 227 G CA -0.566 44.405 45.100 -0.214 0.000 0.871 227 G HN 0.696 nan 8.290 nan 0.000 0.492 228 I N -2.172 118.606 120.570 0.348 0.000 3.074 228 I HA 0.750 4.920 4.170 0.000 0.000 0.310 228 I C -1.161 175.225 176.117 0.448 0.000 1.153 228 I CA -1.469 60.094 61.300 0.438 0.000 0.993 228 I CB 2.436 40.575 38.000 0.230 0.000 1.237 228 I HN 0.369 nan 8.210 nan 0.000 0.443 229 I N 2.666 123.513 120.570 0.462 0.000 2.321 229 I HA 0.430 4.600 4.170 0.000 0.000 0.291 229 I C -0.114 176.034 176.117 0.052 0.000 0.998 229 I CA -0.066 61.266 61.300 0.055 0.000 1.227 229 I CB 1.773 39.642 38.000 -0.219 0.000 1.368 229 I HN 0.782 nan 8.210 nan 0.000 0.466 230 T N 2.428 116.978 114.554 -0.006 0.000 2.903 230 T HA 0.527 4.877 4.350 0.000 0.000 0.299 230 T C -0.435 174.205 174.700 -0.099 0.000 1.093 230 T CA -0.818 61.263 62.100 -0.033 0.000 1.002 230 T CB 1.655 70.528 68.868 0.010 0.000 1.127 230 T HN 0.089 nan 8.240 nan 0.000 0.488 231 V N 4.119 123.948 119.914 -0.141 0.000 2.529 231 V HA 0.225 4.345 4.120 0.000 0.000 0.292 231 V C 0.883 176.927 176.094 -0.084 0.000 1.028 231 V CA -0.454 61.743 62.300 -0.171 0.000 1.074 231 V CB -0.479 31.237 31.823 -0.178 0.000 0.958 231 V HN 1.051 nan 8.190 nan 0.000 0.481 232 N N 3.678 122.329 118.700 -0.081 0.000 2.418 232 N HA 0.130 4.871 4.740 0.000 0.000 0.283 232 N C 1.372 176.869 175.510 -0.022 0.000 1.267 232 N CA -0.074 52.951 53.050 -0.042 0.000 0.975 232 N CB 0.218 38.681 38.487 -0.039 0.000 1.167 232 N HN 0.491 nan 8.380 nan 0.000 0.581 233 S N -1.661 114.033 115.700 -0.010 0.000 2.400 233 S HA -0.166 4.304 4.470 0.000 0.000 0.232 233 S C 0.650 175.253 174.600 0.005 0.000 1.025 233 S CA 1.158 59.358 58.200 0.001 0.000 0.993 233 S CB -0.509 62.692 63.200 0.002 0.000 0.808 233 S HN 0.594 nan 8.310 nan 0.000 0.478 234 D N 1.714 122.114 120.400 0.000 0.000 2.349 234 D HA 0.211 4.851 4.640 0.000 0.000 0.224 234 D C 0.688 176.996 176.300 0.013 0.000 1.029 234 D CA 0.256 54.261 54.000 0.010 0.000 0.879 234 D CB -0.196 40.610 40.800 0.011 0.000 0.906 234 D HN 0.473 nan 8.370 nan 0.000 0.528 235 L N -0.599 120.625 121.223 0.002 0.000 3.898 235 L HA -0.185 4.155 4.340 0.000 0.000 0.407 235 L C -0.083 176.772 176.870 -0.024 0.000 1.207 235 L CA -0.009 54.837 54.840 0.010 0.000 0.931 235 L CB -2.176 39.915 42.059 0.054 0.000 2.014 235 L HN 0.003 nan 8.230 nan 0.000 0.858 236 V N -0.584 119.272 119.914 -0.097 0.000 2.769 236 V HA 0.724 4.844 4.120 0.000 0.000 0.312 236 V C -2.020 173.867 176.094 -0.346 0.000 1.061 236 V CA -1.849 60.304 62.300 -0.244 0.000 0.931 236 V CB 2.547 34.283 31.823 -0.144 0.000 1.010 236 V HN -0.107 nan 8.190 nan 0.000 0.433 237 P HA 0.334 nan 4.420 nan 0.000 0.269 237 P C -1.395 175.833 177.300 -0.119 0.000 1.209 237 P CA 0.329 63.188 63.100 -0.401 0.000 0.776 237 P CB 0.426 31.806 31.700 -0.533 0.000 0.876 238 D N 0.595 121.001 120.400 0.010 0.000 2.615 238 D HA 0.320 4.960 4.640 0.000 0.000 0.267 238 D C -1.103 175.116 176.300 -0.135 0.000 1.236 238 D CA -0.517 53.523 54.000 0.067 0.000 0.839 238 D CB 1.234 42.026 40.800 -0.014 0.000 1.380 238 D HN 0.073 nan 8.370 nan 0.000 0.433 239 L N 1.875 122.893 121.223 -0.342 0.000 2.331 239 L HA 0.371 4.711 4.340 0.000 0.000 0.278 239 L C 0.468 177.252 176.870 -0.143 0.000 1.106 239 L CA -0.161 54.370 54.840 -0.516 0.000 0.824 239 L CB 0.513 42.085 42.059 -0.813 0.000 1.142 239 L HN 0.290 nan 8.230 nan 0.000 0.443 240 N N 4.762 123.496 118.700 0.058 0.000 2.682 240 N HA 0.314 5.054 4.740 0.000 0.000 0.252 240 N C -2.588 173.060 175.510 0.231 0.000 1.081 240 N CA -1.484 51.635 53.050 0.115 0.000 0.844 240 N CB 1.445 39.988 38.487 0.092 0.000 1.167 240 N HN 0.297 nan 8.380 nan 0.000 0.523 241 P HA 0.061 nan 4.420 nan 0.000 0.271 241 P C -0.189 177.153 177.300 0.070 0.000 1.220 241 P CA -0.098 63.096 63.100 0.156 0.000 0.768 241 P CB 1.393 33.172 31.700 0.132 0.000 0.848 242 R N 2.397 122.914 120.500 0.029 0.000 2.250 242 R HA 0.398 4.738 4.340 0.000 0.000 0.194 242 R C 0.859 177.131 176.300 -0.047 0.000 0.927 242 R CA 0.098 56.194 56.100 -0.007 0.000 1.052 242 R CB 0.426 30.721 30.300 -0.009 0.000 1.055 242 R HN 0.521 nan 8.270 nan 0.000 0.537 243 I N -0.573 119.972 120.570 -0.041 0.000 3.004 243 I HA 0.243 4.413 4.170 0.000 0.000 0.305 243 I C -1.617 174.497 176.117 -0.005 0.000 1.312 243 I CA -0.570 60.704 61.300 -0.042 0.000 0.992 243 I CB 2.545 40.493 38.000 -0.086 0.000 1.282 243 I HN -0.122 nan 8.210 nan 0.000 0.449 244 S N 3.239 118.942 115.700 0.004 0.000 2.536 244 S HA 0.611 5.081 4.470 0.000 0.000 0.287 244 S C -1.643 172.974 174.600 0.029 0.000 1.101 244 S CA -0.333 57.884 58.200 0.028 0.000 0.950 244 S CB 1.040 64.249 63.200 0.014 0.000 1.056 244 S HN 0.710 nan 8.310 nan 0.000 0.481 245 H N 1.267 120.296 119.070 -0.068 0.000 2.600 245 H HA 0.592 5.148 4.556 0.000 0.000 0.357 245 H C -0.922 174.294 175.328 -0.186 0.000 1.106 245 H CA -0.121 55.813 56.048 -0.190 0.000 1.193 245 H CB 1.738 31.305 29.762 -0.326 0.000 1.594 245 H HN 0.510 nan 8.280 nan 0.000 0.526 246 T N 6.039 120.135 114.554 -0.763 0.000 2.758 246 T HA 0.283 4.633 4.350 0.000 0.000 0.285 246 T C -0.519 173.842 174.700 -0.565 0.000 0.981 246 T CA -0.422 61.430 62.100 -0.413 0.000 0.965 246 T CB -0.150 68.567 68.868 -0.251 0.000 0.927 246 T HN 0.275 nan 8.240 nan 0.000 0.448 247 F N 2.722 122.640 119.950 -0.053 0.000 2.399 247 F HA 0.258 4.785 4.527 0.000 0.000 0.342 247 F C 1.418 177.245 175.800 0.045 0.000 1.106 247 F CA -0.874 57.149 58.000 0.038 0.000 1.196 247 F CB 0.554 39.606 39.000 0.086 0.000 1.163 247 F HN 0.437 nan 8.300 nan 0.000 0.547 248 N N 3.524 122.326 118.700 0.171 0.000 2.294 248 N HA -0.124 4.616 4.740 0.000 0.000 0.263 248 N C 1.383 176.883 175.510 -0.018 0.000 1.281 248 N CA 0.218 53.309 53.050 0.069 0.000 0.846 248 N CB 0.442 38.958 38.487 0.048 0.000 1.061 248 N HN 0.839 nan 8.380 nan 0.000 0.478 249 I N 4.064 124.513 120.570 -0.202 0.000 2.335 249 I HA -0.324 3.846 4.170 0.000 0.000 0.251 249 I C 1.064 177.043 176.117 -0.229 0.000 1.129 249 I CA 1.487 62.507 61.300 -0.467 0.000 1.402 249 I CB 0.030 37.455 38.000 -0.959 0.000 1.069 249 I HN 0.599 nan 8.210 nan 0.000 0.424 250 N N 0.643 119.263 118.700 -0.133 0.000 2.396 250 N HA -0.146 4.594 4.740 0.000 0.000 0.180 250 N C 1.166 176.649 175.510 -0.044 0.000 1.028 250 N CA 0.933 53.936 53.050 -0.079 0.000 0.893 250 N CB 0.007 38.463 38.487 -0.052 0.000 0.967 250 N HN 0.321 nan 8.380 nan 0.000 0.440 251 D N 0.458 120.843 120.400 -0.024 0.000 2.178 251 D HA -0.099 4.542 4.640 0.000 0.000 0.202 251 D C 0.279 176.572 176.300 -0.012 0.000 0.974 251 D CA 0.705 54.703 54.000 -0.003 0.000 0.841 251 D CB -0.352 40.467 40.800 0.032 0.000 0.953 251 D HN 0.114 nan 8.370 nan 0.000 0.478 252 N N 0.638 119.322 118.700 -0.025 0.000 2.738 252 N HA -0.213 4.527 4.740 0.000 0.000 0.249 252 N C -0.912 174.592 175.510 -0.009 0.000 1.047 252 N CA 0.222 53.258 53.050 -0.022 0.000 0.707 252 N CB -0.926 37.550 38.487 -0.018 0.000 0.937 252 N HN 0.178 nan 8.380 nan 0.000 0.545 253 R N 0.480 120.971 120.500 -0.014 0.000 2.698 253 R HA 0.196 4.536 4.340 0.000 0.000 0.266 253 R C 0.190 176.478 176.300 -0.020 0.000 1.026 253 R CA 0.230 56.310 56.100 -0.034 0.000 1.102 253 R CB 0.497 30.747 30.300 -0.084 0.000 0.978 253 R HN 0.130 nan 8.270 nan 0.000 0.436 254 K N 0.078 120.472 120.400 -0.009 0.000 2.536 254 K HA 0.139 4.459 4.320 0.000 0.000 0.269 254 K C -0.340 176.265 176.600 0.009 0.000 0.965 254 K CA -0.815 55.472 56.287 -0.000 0.000 0.860 254 K CB 2.004 34.517 32.500 0.021 0.000 1.423 254 K HN 0.566 nan 8.250 nan 0.000 0.438 255 S N 0.163 115.859 115.700 -0.007 0.000 3.614 255 S HA -0.183 4.287 4.470 0.000 0.000 0.360 255 S C 0.019 174.628 174.600 0.014 0.000 1.023 255 S CA 0.382 58.596 58.200 0.023 0.000 1.114 255 S CB -1.579 61.667 63.200 0.077 0.000 0.907 255 S HN 0.544 nan 8.310 nan 0.000 0.470 256 c N 2.160 120.734 118.600 -0.043 0.000 2.652 256 c HA 0.647 5.217 4.570 0.000 0.000 0.412 256 c C 1.127 175.194 174.090 -0.038 0.000 1.294 256 c CA -0.426 55.858 56.329 -0.077 0.000 2.127 256 c CB 0.934 43.375 42.510 -0.114 0.000 2.691 256 c HN 0.705 nan 8.230 nan 0.000 0.615 257 S N 1.367 117.040 115.700 -0.045 0.000 2.600 257 S HA 0.773 5.243 4.470 0.000 0.000 0.300 257 S C -0.835 173.913 174.600 0.247 0.000 1.087 257 S CA -0.528 57.743 58.200 0.120 0.000 0.965 257 S CB 1.030 64.374 63.200 0.240 0.000 1.089 257 S HN 0.541 nan 8.310 nan 0.000 0.496 258 L N 1.336 122.795 121.223 0.393 0.000 2.341 258 L HA 0.932 5.272 4.340 0.000 0.000 0.267 258 L C -0.295 176.810 176.870 0.393 0.000 1.009 258 L CA -0.754 54.335 54.840 0.416 0.000 0.819 258 L CB 1.830 44.029 42.059 0.233 0.000 1.323 258 L HN 0.768 nan 8.230 nan 0.000 0.425 259 A N 2.659 125.641 122.820 0.271 0.000 2.572 259 A HA 0.863 5.183 4.320 0.000 0.000 0.295 259 A C -1.510 176.114 177.584 0.067 0.000 1.072 259 A CA -0.492 51.531 52.037 -0.023 0.000 0.691 259 A CB 1.731 20.385 19.000 -0.577 0.000 1.291 259 A HN 0.592 nan 8.150 nan 0.000 0.404 260 L N 1.231 122.458 121.223 0.006 0.000 2.365 260 L HA 0.611 4.951 4.340 0.000 0.000 0.273 260 L C -0.862 175.929 176.870 -0.132 0.000 1.000 260 L CA -0.484 54.363 54.840 0.012 0.000 0.819 260 L CB 1.927 44.009 42.059 0.038 0.000 1.284 260 L HN 0.668 nan 8.230 nan 0.000 0.418 261 L N 4.417 125.521 121.223 -0.198 0.000 2.366 261 L HA 0.393 4.733 4.340 0.000 0.000 0.266 261 L C 0.136 176.847 176.870 -0.264 0.000 1.010 261 L CA 0.075 54.594 54.840 -0.535 0.000 0.879 261 L CB 0.367 42.032 42.059 -0.657 0.000 1.228 261 L HN 0.876 nan 8.230 nan 0.000 0.439 262 N N 1.005 119.592 118.700 -0.189 0.000 1.518 262 N HA -0.359 4.381 4.740 0.000 0.000 0.146 262 N C 0.570 175.996 175.510 -0.138 0.000 0.621 262 N CA 2.235 55.216 53.050 -0.114 0.000 1.108 262 N CB -0.758 37.672 38.487 -0.096 0.000 1.310 262 N HN 0.698 nan 8.380 nan 0.000 0.457 263 T N -2.086 112.376 114.554 -0.153 0.000 3.105 263 T HA 0.260 4.610 4.350 0.000 0.000 0.253 263 T C -0.506 174.136 174.700 -0.097 0.000 1.047 263 T CA 0.008 61.963 62.100 -0.241 0.000 0.944 263 T CB 0.061 68.684 68.868 -0.408 0.000 1.016 263 T HN 0.204 nan 8.240 nan 0.000 0.544 264 D N 1.441 121.831 120.400 -0.017 0.000 2.210 264 D HA 0.493 5.133 4.640 0.000 0.000 0.249 264 D C -0.602 175.776 176.300 0.130 0.000 1.062 264 D CA -0.457 53.583 54.000 0.067 0.000 0.891 264 D CB 1.997 42.876 40.800 0.132 0.000 1.186 264 D HN 0.045 nan 8.370 nan 0.000 0.432 265 V N 3.070 123.058 119.914 0.124 0.000 2.417 265 V HA 0.226 4.346 4.120 0.000 0.000 0.291 265 V C -0.798 175.406 176.094 0.183 0.000 1.024 265 V CA -0.723 61.682 62.300 0.176 0.000 0.861 265 V CB 0.696 32.592 31.823 0.122 0.000 0.985 265 V HN 0.372 nan 8.190 nan 0.000 0.436 266 Y N 3.435 123.805 120.300 0.116 0.000 2.328 266 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 266 Y C 0.335 176.413 175.900 0.297 0.000 1.008 266 Y CA -0.446 57.777 58.100 0.206 0.000 1.129 266 Y CB 1.497 40.117 38.460 0.266 0.000 1.185 266 Y HN 0.611 nan 8.280 nan 0.000 0.476 267 Q N 4.130 124.060 119.800 0.216 0.000 2.325 267 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 267 Q C -2.119 173.804 176.000 -0.128 0.000 1.020 267 Q CA -1.008 54.830 55.803 0.057 0.000 0.785 267 Q CB 1.395 30.082 28.738 -0.085 0.000 1.259 267 Q HN 0.730 nan 8.270 nan 0.000 0.452 268 L N 4.587 125.588 121.223 -0.371 0.000 2.296 268 L HA 0.615 4.955 4.340 0.000 0.000 0.286 268 L C -1.525 175.131 176.870 -0.357 0.000 1.023 268 L CA -0.017 54.498 54.840 -0.541 0.000 0.812 268 L CB 1.278 42.558 42.059 -1.299 0.000 1.223 268 L HN 0.880 nan 8.230 nan 0.000 0.421 269 c N 1.724 120.185 118.600 -0.232 0.000 3.080 269 c HA 0.764 5.334 4.570 0.000 0.000 0.307 269 c C 0.035 174.076 174.090 -0.083 0.000 1.311 269 c CA -0.845 55.398 56.329 -0.144 0.000 1.533 269 c CB 2.045 44.468 42.510 -0.144 0.000 1.970 269 c HN 0.794 nan 8.230 nan 0.000 0.467 270 S N 0.230 115.927 115.700 -0.006 0.000 2.608 270 S HA 0.743 5.213 4.470 0.000 0.000 0.291 270 S C -0.089 174.531 174.600 0.034 0.000 1.146 270 S CA -0.123 58.095 58.200 0.030 0.000 1.043 270 S CB 0.837 64.155 63.200 0.198 0.000 1.037 270 S HN 0.969 nan 8.310 nan 0.000 0.520 271 T N 2.152 116.718 114.554 0.020 0.000 3.327 271 T HA 0.476 4.826 4.350 0.000 0.000 0.373 271 T C -2.721 172.000 174.700 0.036 0.000 1.589 271 T CA -1.584 60.528 62.100 0.020 0.000 1.497 271 T CB 0.622 69.488 68.868 -0.002 0.000 1.032 271 T HN 0.474 nan 8.240 nan 0.000 0.640 272 P HA 0.279 nan 4.420 nan 0.000 0.271 272 P C -0.083 177.252 177.300 0.057 0.000 1.216 272 P CA -0.357 62.799 63.100 0.094 0.000 0.776 272 P CB 1.305 33.114 31.700 0.182 0.000 0.881 273 K N 0.755 121.182 120.400 0.045 0.000 2.402 273 K HA 0.217 4.537 4.320 0.000 0.000 0.204 273 K C 0.448 177.071 176.600 0.038 0.000 1.056 273 K CA 0.003 56.309 56.287 0.031 0.000 1.069 273 K CB 0.707 33.216 32.500 0.015 0.000 0.888 273 K HN 0.422 nan 8.250 nan 0.000 0.546 274 V N -0.925 119.023 119.914 0.058 0.000 3.130 274 V HA 0.373 4.493 4.120 0.000 0.000 0.310 274 V C -1.031 175.123 176.094 0.099 0.000 1.158 274 V CA -1.421 60.918 62.300 0.065 0.000 1.029 274 V CB 1.693 33.551 31.823 0.059 0.000 1.057 274 V HN 0.138 nan 8.190 nan 0.000 0.436 275 D N -0.006 120.455 120.400 0.102 0.000 2.384 275 D HA 0.137 4.778 4.640 0.000 0.000 0.244 275 D C 1.012 177.434 176.300 0.204 0.000 1.251 275 D CA 0.337 54.417 54.000 0.133 0.000 0.961 275 D CB 0.713 41.581 40.800 0.114 0.000 1.116 275 D HN 0.865 nan 8.370 nan 0.000 0.484 276 E N -0.357 119.998 120.200 0.258 0.000 2.038 276 E HA -0.300 4.050 4.350 0.000 0.000 0.195 276 E C 1.949 178.870 176.600 0.536 0.000 1.000 276 E CA 1.147 57.797 56.400 0.417 0.000 0.803 276 E CB 0.070 30.035 29.700 0.441 0.000 0.750 276 E HN 0.400 nan 8.360 nan 0.000 0.448 277 R N -0.014 120.714 120.500 0.380 0.000 2.096 277 R HA -0.074 4.266 4.340 0.000 0.000 0.235 277 R C 2.633 179.068 176.300 0.226 0.000 1.127 277 R CA 1.422 57.682 56.100 0.267 0.000 0.968 277 R CB -0.155 30.092 30.300 -0.088 0.000 0.861 277 R HN 0.108 nan 8.270 nan 0.000 0.440 278 S N 0.791 116.589 115.700 0.162 0.000 2.368 278 S HA -0.161 4.310 4.470 0.000 0.000 0.224 278 S C 1.464 176.144 174.600 0.134 0.000 1.029 278 S CA 1.402 59.669 58.200 0.111 0.000 0.988 278 S CB -0.284 62.962 63.200 0.076 0.000 0.838 278 S HN 0.315 nan 8.310 nan 0.000 0.462 279 D N 0.465 120.973 120.400 0.180 0.000 2.104 279 D HA -0.132 4.508 4.640 0.000 0.000 0.194 279 D C 1.578 177.893 176.300 0.025 0.000 0.994 279 D CA 1.319 55.371 54.000 0.087 0.000 0.830 279 D CB -0.267 40.604 40.800 0.119 0.000 0.959 279 D HN 0.448 nan 8.370 nan 0.000 0.452 280 Y N 0.394 120.771 120.300 0.129 0.000 2.352 280 Y HA 0.041 4.591 4.550 0.000 0.000 0.292 280 Y C 2.423 178.364 175.900 0.068 0.000 1.136 280 Y CA 1.033 59.201 58.100 0.112 0.000 1.227 280 Y CB -0.452 38.160 38.460 0.253 0.000 0.991 280 Y HN 0.026 nan 8.280 nan 0.000 0.545 281 A N -0.323 122.613 122.820 0.193 0.000 1.968 281 A HA -0.055 4.266 4.320 0.000 0.000 0.217 281 A C 1.396 179.003 177.584 0.037 0.000 1.169 281 A CA 0.914 53.010 52.037 0.098 0.000 0.638 281 A CB -0.786 18.253 19.000 0.065 0.000 0.812 281 A HN 0.303 nan 8.150 nan 0.000 0.446 282 S N 0.376 116.084 115.700 0.013 0.000 2.499 282 S HA 0.567 5.037 4.470 0.000 0.000 0.279 282 S C -2.950 171.609 174.600 -0.069 0.000 1.219 282 S CA -1.677 56.508 58.200 -0.025 0.000 1.062 282 S CB 1.128 64.313 63.200 -0.025 0.000 0.978 282 S HN 0.053 nan 8.310 nan 0.000 0.489 283 P HA 0.482 nan 4.420 nan 0.000 0.272 283 P C 0.508 177.723 177.300 -0.142 0.000 1.223 283 P CA 0.909 63.933 63.100 -0.127 0.000 0.784 283 P CB 0.233 31.871 31.700 -0.104 0.000 0.923 284 G N 1.185 109.864 108.800 -0.202 0.000 2.777 284 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 284 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 284 G C -0.435 174.347 174.900 -0.197 0.000 1.177 284 G CA -0.364 44.615 45.100 -0.201 0.000 0.775 284 G HN 0.688 nan 8.290 nan 0.000 0.613 285 I N -1.483 118.968 120.570 -0.197 0.000 2.918 285 I HA 0.823 4.993 4.170 0.000 0.000 0.316 285 I C 0.306 176.330 176.117 -0.155 0.000 1.001 285 I CA -1.187 59.986 61.300 -0.211 0.000 1.142 285 I CB 1.281 39.153 38.000 -0.213 0.000 1.356 285 I HN 0.477 nan 8.210 nan 0.000 0.524 286 E N 2.131 122.212 120.200 -0.198 0.000 2.374 286 E HA 0.140 4.490 4.350 0.000 0.000 0.260 286 E C -0.852 175.687 176.600 -0.101 0.000 1.101 286 E CA -0.325 56.005 56.400 -0.117 0.000 0.907 286 E CB 0.484 30.133 29.700 -0.086 0.000 1.014 286 E HN 0.525 nan 8.360 nan 0.000 0.427 287 D N 0.944 121.315 120.400 -0.047 0.000 2.478 287 D HA 0.075 4.715 4.640 0.000 0.000 0.234 287 D C 0.090 176.372 176.300 -0.029 0.000 1.154 287 D CA 0.609 54.596 54.000 -0.020 0.000 0.874 287 D CB 0.461 41.256 40.800 -0.008 0.000 1.198 287 D HN 0.224 nan 8.370 nan 0.000 0.455 288 I N 1.075 121.651 120.570 0.010 0.000 2.474 288 I HA 0.285 4.455 4.170 0.000 0.000 0.294 288 I C -0.463 175.716 176.117 0.103 0.000 1.005 288 I CA -0.917 60.380 61.300 -0.004 0.000 1.113 288 I CB 2.003 39.954 38.000 -0.082 0.000 1.289 288 I HN -0.074 nan 8.210 nan 0.000 0.436 289 V N 6.343 126.280 119.914 0.037 0.000 2.604 289 V HA 0.445 4.565 4.120 0.000 0.000 0.305 289 V C -0.724 175.384 176.094 0.023 0.000 1.043 289 V CA -0.715 61.613 62.300 0.047 0.000 0.888 289 V CB 2.335 34.138 31.823 -0.033 0.000 0.995 289 V HN 0.415 nan 8.190 nan 0.000 0.429 290 L N 4.370 125.654 121.223 0.103 0.000 2.333 290 L HA 0.685 5.026 4.340 0.000 0.000 0.280 290 L C -0.823 176.042 176.870 -0.007 0.000 1.004 290 L CA 0.175 55.057 54.840 0.071 0.000 0.820 290 L CB 1.628 43.844 42.059 0.261 0.000 1.247 290 L HN 0.574 nan 8.230 nan 0.000 0.416 291 D N 6.448 126.800 120.400 -0.079 0.000 2.278 291 D HA 0.457 5.097 4.640 0.000 0.000 0.245 291 D C -0.533 175.695 176.300 -0.121 0.000 1.052 291 D CA 0.081 54.036 54.000 -0.075 0.000 0.834 291 D CB 2.450 43.163 40.800 -0.144 0.000 1.194 291 D HN 0.440 nan 8.370 nan 0.000 0.481 292 I N 1.785 122.253 120.570 -0.170 0.000 2.382 292 I HA 0.218 4.388 4.170 0.000 0.000 0.286 292 I C -0.467 175.550 176.117 -0.166 0.000 1.002 292 I CA -0.903 60.182 61.300 -0.359 0.000 1.135 292 I CB 1.967 39.645 38.000 -0.537 0.000 1.288 292 I HN -0.076 nan 8.210 nan 0.000 0.448 293 V N 6.352 126.207 119.914 -0.099 0.000 2.384 293 V HA 0.311 4.432 4.120 0.000 0.000 0.287 293 V C 0.266 176.352 176.094 -0.014 0.000 1.020 293 V CA -0.727 61.554 62.300 -0.032 0.000 0.850 293 V CB 1.521 33.368 31.823 0.041 0.000 0.987 293 V HN 0.688 nan 8.190 nan 0.000 0.436 294 N N 1.634 120.323 118.700 -0.018 0.000 2.483 294 N HA 0.151 4.891 4.740 0.000 0.000 0.269 294 N C 0.289 175.853 175.510 0.090 0.000 1.209 294 N CA -0.414 52.653 53.050 0.027 0.000 0.969 294 N CB 1.163 39.650 38.487 0.000 0.000 1.173 294 N HN 0.708 nan 8.380 nan 0.000 0.475 295 Y N 1.462 121.736 120.300 -0.042 0.000 2.352 295 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 295 Y C 1.804 177.679 175.900 -0.043 0.000 1.136 295 Y CA 1.453 59.527 58.100 -0.043 0.000 1.227 295 Y CB -0.266 38.170 38.460 -0.041 0.000 0.991 295 Y HN 0.629 nan 8.280 nan 0.000 0.545 296 D N -1.850 118.540 120.400 -0.015 0.000 2.378 296 D HA 0.042 4.682 4.640 0.000 0.000 0.222 296 D C 1.884 178.121 176.300 -0.104 0.000 0.980 296 D CA 1.179 55.130 54.000 -0.080 0.000 0.907 296 D CB -0.463 40.316 40.800 -0.036 0.000 0.899 296 D HN 0.377 nan 8.370 nan 0.000 0.527 297 G N -0.489 108.253 108.800 -0.096 0.000 2.195 297 G HA2 -0.239 3.721 3.960 0.000 0.000 0.224 297 G HA3 -0.239 3.721 3.960 0.000 0.000 0.224 297 G C 0.303 175.130 174.900 -0.123 0.000 0.990 297 G CA 0.189 45.222 45.100 -0.112 0.000 0.639 297 G HN 0.786 nan 8.290 nan 0.000 0.514 298 S N 0.215 115.859 115.700 -0.093 0.000 2.565 298 S HA 0.738 5.208 4.470 0.000 0.000 0.276 298 S C 0.039 174.570 174.600 -0.115 0.000 1.326 298 S CA -0.359 57.783 58.200 -0.098 0.000 1.045 298 S CB 1.935 65.097 63.200 -0.063 0.000 0.918 298 S HN 0.568 nan 8.310 nan 0.000 0.505 299 I N 1.874 122.363 120.570 -0.135 0.000 2.465 299 I HA 0.418 4.588 4.170 0.000 0.000 0.291 299 I C -0.180 175.896 176.117 -0.067 0.000 1.014 299 I CA -0.474 60.755 61.300 -0.118 0.000 1.093 299 I CB 2.231 40.108 38.000 -0.205 0.000 1.267 299 I HN 0.713 nan 8.210 nan 0.000 0.431 300 S N 4.059 119.725 115.700 -0.055 0.000 2.498 300 S HA 0.593 5.063 4.470 0.000 0.000 0.317 300 S C -0.613 173.967 174.600 -0.032 0.000 1.090 300 S CA -0.274 57.898 58.200 -0.046 0.000 1.089 300 S CB 1.099 64.264 63.200 -0.059 0.000 0.997 300 S HN 0.586 nan 8.310 nan 0.000 0.470 301 T N 4.271 118.816 114.554 -0.015 0.000 2.807 301 T HA 0.598 4.948 4.350 0.000 0.000 0.279 301 T C -0.837 173.826 174.700 -0.062 0.000 0.993 301 T CA -0.437 61.656 62.100 -0.012 0.000 0.970 301 T CB 1.618 70.510 68.868 0.039 0.000 0.950 301 T HN 0.611 nan 8.240 nan 0.000 0.441 302 T N 3.133 117.632 114.554 -0.091 0.000 2.841 302 T HA 0.475 4.825 4.350 0.000 0.000 0.285 302 T C -0.273 174.225 174.700 -0.337 0.000 0.991 302 T CA -0.763 61.187 62.100 -0.251 0.000 0.966 302 T CB 1.583 70.255 68.868 -0.326 0.000 0.962 302 T HN 0.449 nan 8.240 nan 0.000 0.438 303 R N 2.347 122.618 120.500 -0.383 0.000 2.368 303 R HA 0.570 4.910 4.340 0.000 0.000 0.302 303 R C -1.462 174.535 176.300 -0.504 0.000 1.002 303 R CA -0.501 55.426 56.100 -0.289 0.000 0.929 303 R CB 0.475 30.681 30.300 -0.156 0.000 1.073 303 R HN 0.508 nan 8.270 nan 0.000 0.464 304 F N 3.671 123.582 119.950 -0.064 0.000 2.445 304 F HA 0.405 4.932 4.527 0.000 0.000 0.348 304 F C 0.163 175.925 175.800 -0.063 0.000 1.125 304 F CA -0.738 57.220 58.000 -0.070 0.000 0.983 304 F CB 1.733 40.672 39.000 -0.101 0.000 1.198 304 F HN 0.314 nan 8.300 nan 0.000 0.436 305 K N 1.102 121.560 120.400 0.096 0.000 2.098 305 K HA 0.166 4.487 4.320 0.000 0.000 0.244 305 K C 0.960 177.619 176.600 0.097 0.000 1.014 305 K CA -0.514 55.810 56.287 0.061 0.000 0.917 305 K CB 0.797 33.311 32.500 0.023 0.000 1.072 305 K HN 0.514 nan 8.250 nan 0.000 0.477 306 N N 1.137 119.885 118.700 0.081 0.000 2.037 306 N HA -0.225 4.515 4.740 0.000 0.000 0.196 306 N C 0.974 176.603 175.510 0.198 0.000 1.034 306 N CA 1.882 55.022 53.050 0.148 0.000 0.861 306 N CB -0.041 38.465 38.487 0.030 0.000 1.039 306 N HN 0.422 nan 8.380 nan 0.000 0.427 307 N N 0.018 118.779 118.700 0.100 0.000 2.520 307 N HA -0.052 4.688 4.740 0.000 0.000 0.185 307 N C 0.387 175.948 175.510 0.085 0.000 1.068 307 N CA 0.576 53.677 53.050 0.085 0.000 0.911 307 N CB -0.418 38.093 38.487 0.041 0.000 0.961 307 N HN 0.500 nan 8.380 nan 0.000 0.446 308 N N -0.405 118.354 118.700 0.097 0.000 2.398 308 N HA 0.189 4.929 4.740 0.000 0.000 0.188 308 N C -0.240 175.330 175.510 0.099 0.000 1.122 308 N CA 0.037 53.154 53.050 0.111 0.000 0.866 308 N CB 0.648 39.233 38.487 0.162 0.000 0.970 308 N HN 0.131 nan 8.380 nan 0.000 0.462 309 I N 0.009 120.583 120.570 0.006 0.000 2.525 309 I HA 0.193 4.363 4.170 0.000 0.000 0.301 309 I C -0.282 175.642 176.117 -0.322 0.000 0.992 309 I CA -0.646 60.486 61.300 -0.280 0.000 1.162 309 I CB 1.970 39.567 38.000 -0.671 0.000 1.332 309 I HN -0.152 nan 8.210 nan 0.000 0.458 310 S N 5.178 120.631 115.700 -0.411 0.000 2.411 310 S HA 0.475 4.945 4.470 0.000 0.000 0.294 310 S C -0.633 173.662 174.600 -0.507 0.000 1.115 310 S CA -0.402 57.608 58.200 -0.317 0.000 1.071 310 S CB -0.121 62.931 63.200 -0.247 0.000 0.967 310 S HN 0.208 nan 8.310 nan 0.000 0.488 311 F N 2.446 122.244 119.950 -0.253 0.000 2.421 311 F HA 0.262 4.789 4.527 0.000 0.000 0.337 311 F C 1.552 177.194 175.800 -0.264 0.000 1.105 311 F CA -1.116 56.725 58.000 -0.264 0.000 1.049 311 F CB 1.035 39.959 39.000 -0.127 0.000 1.139 311 F HN 0.498 nan 8.300 nan 0.000 0.479 312 D N 0.568 120.885 120.400 -0.138 0.000 2.264 312 D HA -0.117 4.523 4.640 0.000 0.000 0.208 312 D C -0.042 176.289 176.300 0.052 0.000 0.966 312 D CA 0.920 54.848 54.000 -0.120 0.000 0.864 312 D CB -0.033 40.706 40.800 -0.101 0.000 0.933 312 D HN 0.720 nan 8.370 nan 0.000 0.499 313 Q N -1.404 118.476 119.800 0.134 0.000 2.578 313 Q HA 0.442 4.782 4.340 0.000 0.000 0.284 313 Q C -3.254 172.757 176.000 0.018 0.000 0.960 313 Q CA -1.849 53.992 55.803 0.063 0.000 0.809 313 Q CB 1.825 30.574 28.738 0.018 0.000 1.462 313 Q HN -0.173 nan 8.270 nan 0.000 0.392 314 P HA 0.156 nan 4.420 nan 0.000 0.272 314 P C -1.402 175.628 177.300 -0.449 0.000 1.223 314 P CA 0.099 62.963 63.100 -0.392 0.000 0.784 314 P CB 0.406 31.862 31.700 -0.407 0.000 0.923 315 Y N -0.593 119.279 120.300 -0.714 0.000 2.499 315 Y HA 0.475 5.025 4.550 0.000 0.000 0.347 315 Y C 1.256 176.871 175.900 -0.475 0.000 0.987 315 Y CA -0.687 57.100 58.100 -0.522 0.000 1.044 315 Y CB 1.912 40.085 38.460 -0.478 0.000 1.245 315 Y HN 0.415 nan 8.280 nan 0.000 0.461 316 A N 1.675 124.334 122.820 -0.268 0.000 2.044 316 A HA 0.660 4.980 4.320 0.000 0.000 0.213 316 A C 0.462 177.835 177.584 -0.351 0.000 1.169 316 A CA 0.937 52.817 52.037 -0.261 0.000 0.724 316 A CB 0.016 18.898 19.000 -0.195 0.000 0.840 316 A HN 0.741 nan 8.150 nan 0.000 0.463 317 A N -0.884 121.677 122.820 -0.432 0.000 2.540 317 A HA 0.631 4.951 4.320 0.000 0.000 0.297 317 A C -1.649 175.636 177.584 -0.498 0.000 1.056 317 A CA -0.341 51.310 52.037 -0.643 0.000 0.700 317 A CB 1.090 19.345 19.000 -1.242 0.000 1.280 317 A HN 1.025 nan 8.150 nan 0.000 0.398 318 L N 1.710 122.515 121.223 -0.696 0.000 2.505 318 L HA 0.811 5.151 4.340 0.000 0.000 0.266 318 L C -2.129 174.236 176.870 -0.842 0.000 0.954 318 L CA -0.210 54.286 54.840 -0.573 0.000 0.852 318 L CB 1.427 43.231 42.059 -0.425 0.000 1.282 318 L HN 0.679 nan 8.230 nan 0.000 0.403 319 Y N 4.199 124.273 120.300 -0.378 0.000 2.512 319 Y HA 0.698 5.248 4.550 0.000 0.000 0.348 319 Y C -2.312 173.513 175.900 -0.125 0.000 0.990 319 Y CA -2.181 55.759 58.100 -0.267 0.000 1.033 319 Y CB 1.973 40.243 38.460 -0.316 0.000 1.259 319 Y HN 0.486 nan 8.280 nan 0.000 0.461 320 P HA 0.001 nan 4.420 nan 0.000 0.270 320 P C 0.318 177.793 177.300 0.291 0.000 1.223 320 P CA 0.002 63.148 63.100 0.078 0.000 0.785 320 P CB 0.693 32.343 31.700 -0.083 0.000 0.923 321 S N 0.081 115.972 115.700 0.320 0.000 2.650 321 S HA 0.017 4.487 4.470 0.000 0.000 0.219 321 S C 1.171 175.923 174.600 0.252 0.000 0.960 321 S CA 0.457 58.880 58.200 0.371 0.000 0.925 321 S CB -1.057 62.342 63.200 0.332 0.000 0.775 321 S HN 0.274 nan 8.310 nan 0.000 0.525 322 V N -0.615 119.411 119.914 0.188 0.000 0.481 322 V HA -0.282 3.838 4.120 0.000 0.000 0.092 322 V C 1.602 177.775 176.094 0.132 0.000 2.400 322 V CA 1.686 64.041 62.300 0.092 0.000 3.646 322 V CB -2.362 29.465 31.823 0.006 0.000 0.927 322 V HN 0.866 nan 8.190 nan 0.000 0.973 323 G N 3.075 111.994 108.800 0.197 0.000 2.636 323 G HA2 0.451 4.411 3.960 0.000 0.000 0.246 323 G HA3 0.451 4.411 3.960 0.000 0.000 0.246 323 G C -1.939 173.145 174.900 0.306 0.000 1.216 323 G CA 0.108 45.398 45.100 0.316 0.000 0.854 323 G HN 0.567 nan 8.290 nan 0.000 0.572 324 P HA 0.215 nan 4.420 nan 0.000 0.272 324 P C 0.424 177.849 177.300 0.207 0.000 1.240 324 P CA 0.015 63.272 63.100 0.262 0.000 0.791 324 P CB 1.288 33.118 31.700 0.216 0.000 0.978 325 G N 0.420 109.271 108.800 0.085 0.000 2.795 325 G HA2 0.752 4.712 3.960 0.000 0.000 0.267 325 G HA3 0.752 4.712 3.960 0.000 0.000 0.267 325 G C -0.304 174.502 174.900 -0.157 0.000 1.362 325 G CA -1.001 44.013 45.100 -0.145 0.000 1.048 325 G HN 0.661 nan 8.290 nan 0.000 0.547 326 I N -4.039 116.407 120.570 -0.206 0.000 3.264 326 I HA 0.678 4.848 4.170 0.000 0.000 0.315 326 I C -1.893 174.208 176.117 -0.027 0.000 1.154 326 I CA -1.348 59.911 61.300 -0.069 0.000 0.962 326 I CB 2.628 40.614 38.000 -0.025 0.000 1.265 326 I HN 0.383 nan 8.210 nan 0.000 0.463 327 Y N 2.937 123.188 120.300 -0.081 0.000 2.345 327 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 327 Y C -2.018 173.913 175.900 0.052 0.000 0.959 327 Y CA -1.433 56.618 58.100 -0.082 0.000 1.204 327 Y CB 0.992 39.393 38.460 -0.098 0.000 1.135 327 Y HN 0.551 nan 8.280 nan 0.000 0.477 328 Y N 5.717 125.809 120.300 -0.348 0.000 2.346 328 Y HA 0.378 4.928 4.550 0.000 0.000 0.332 328 Y C -0.043 175.660 175.900 -0.330 0.000 0.985 328 Y CA -1.660 56.258 58.100 -0.303 0.000 1.112 328 Y CB 1.110 39.484 38.460 -0.144 0.000 1.170 328 Y HN 0.690 nan 8.280 nan 0.000 0.447 329 K N 4.905 124.827 120.400 -0.797 0.000 3.156 329 K HA -0.242 4.079 4.320 0.000 0.000 0.266 329 K C 0.938 177.286 176.600 -0.419 0.000 0.966 329 K CA 1.105 57.010 56.287 -0.636 0.000 0.719 329 K CB -1.521 30.541 32.500 -0.730 0.000 1.333 329 K HN 1.354 nan 8.250 nan 0.000 0.468 330 G N -0.765 107.716 108.800 -0.532 0.000 2.234 330 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 330 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 330 G C -0.028 174.864 174.900 -0.014 0.000 0.987 330 G CA 0.837 45.790 45.100 -0.245 0.000 0.625 330 G HN 0.285 nan 8.290 nan 0.000 0.532 331 K N 0.165 120.516 120.400 -0.082 0.000 2.221 331 K HA 0.668 4.988 4.320 0.000 0.000 0.243 331 K C -0.269 176.394 176.600 0.104 0.000 0.968 331 K CA -0.994 55.334 56.287 0.068 0.000 0.846 331 K CB 2.096 34.642 32.500 0.076 0.000 1.141 331 K HN 0.064 nan 8.250 nan 0.000 0.434 332 I N 3.269 123.850 120.570 0.018 0.000 2.315 332 I HA 0.324 4.494 4.170 0.000 0.000 0.291 332 I C 0.009 176.036 176.117 -0.150 0.000 1.006 332 I CA -0.560 60.647 61.300 -0.155 0.000 1.265 332 I CB 0.603 38.315 38.000 -0.480 0.000 1.387 332 I HN 0.416 nan 8.210 nan 0.000 0.475 333 I N 6.918 127.357 120.570 -0.219 0.000 2.436 333 I HA 0.363 4.533 4.170 0.000 0.000 0.289 333 I C -0.712 175.257 176.117 -0.246 0.000 1.010 333 I CA -0.444 60.772 61.300 -0.140 0.000 1.098 333 I CB 1.676 39.635 38.000 -0.069 0.000 1.266 333 I HN 0.266 nan 8.210 nan 0.000 0.434 334 F N 5.471 125.419 119.950 -0.003 0.000 2.507 334 F HA 0.520 5.048 4.527 0.000 0.000 0.327 334 F C -0.122 175.692 175.800 0.023 0.000 1.068 334 F CA -0.902 57.112 58.000 0.023 0.000 0.965 334 F CB 1.768 40.779 39.000 0.019 0.000 1.192 334 F HN 0.230 nan 8.300 nan 0.000 0.476 335 L N 1.682 123.083 121.223 0.296 0.000 2.334 335 L HA 0.823 5.163 4.340 0.000 0.000 0.277 335 L C -0.083 176.931 176.870 0.240 0.000 1.075 335 L CA 0.210 55.180 54.840 0.216 0.000 0.804 335 L CB 1.021 43.207 42.059 0.211 0.000 1.174 335 L HN 0.646 nan 8.230 nan 0.000 0.438 336 G N 2.693 111.614 108.800 0.203 0.000 2.680 336 G HA2 0.634 4.594 3.960 0.000 0.000 0.290 336 G HA3 0.634 4.594 3.960 0.000 0.000 0.290 336 G C -2.007 173.077 174.900 0.308 0.000 1.355 336 G CA -0.311 44.906 45.100 0.195 0.000 0.903 336 G HN 0.834 nan 8.290 nan 0.000 0.474 337 Y N -2.126 118.255 120.300 0.135 0.000 2.638 337 Y HA 0.837 5.387 4.550 0.000 0.000 0.335 337 Y C 0.169 176.182 175.900 0.189 0.000 1.155 337 Y CA -0.493 57.704 58.100 0.162 0.000 1.046 337 Y CB 1.518 40.077 38.460 0.165 0.000 1.303 337 Y HN 1.514 nan 8.280 nan 0.000 0.460 338 G N -0.164 108.661 108.800 0.042 0.000 2.399 338 G HA2 0.460 4.420 3.960 0.000 0.000 0.256 338 G HA3 0.460 4.420 3.960 0.000 0.000 0.256 338 G C -1.356 173.579 174.900 0.058 0.000 1.236 338 G CA -0.299 44.767 45.100 -0.055 0.000 0.914 338 G HN 1.390 nan 8.290 nan 0.000 0.482 339 G N -0.311 108.457 108.800 -0.053 0.000 2.590 339 G HA2 0.641 4.601 3.960 0.000 0.000 0.310 339 G HA3 0.641 4.601 3.960 0.000 0.000 0.310 339 G C -0.219 174.488 174.900 -0.321 0.000 1.347 339 G CA -0.641 44.415 45.100 -0.074 0.000 0.963 339 G HN 0.607 nan 8.290 nan 0.000 0.494 340 L N 1.197 122.149 121.223 -0.453 0.000 2.467 340 L HA 0.115 4.455 4.340 0.000 0.000 0.270 340 L C 1.838 178.450 176.870 -0.430 0.000 1.205 340 L CA -0.141 54.305 54.840 -0.657 0.000 0.828 340 L CB 1.206 42.966 42.059 -0.500 0.000 1.101 340 L HN 0.838 nan 8.230 nan 0.000 0.479 341 E N 1.090 120.981 120.200 -0.514 0.000 2.046 341 E HA -0.112 4.238 4.350 0.000 0.000 0.190 341 E C 0.113 176.508 176.600 -0.342 0.000 0.982 341 E CA 0.611 56.742 56.400 -0.449 0.000 0.800 341 E CB 0.291 29.615 29.700 -0.626 0.000 0.756 341 E HN 0.502 nan 8.360 nan 0.000 0.449 342 H N 0.851 119.824 119.070 -0.162 0.000 2.548 342 H HA 0.147 4.703 4.556 0.000 0.000 0.331 342 H C -1.985 173.269 175.328 -0.124 0.000 1.093 342 H CA -2.805 53.169 56.048 -0.122 0.000 1.367 342 H CB 0.670 30.370 29.762 -0.103 0.000 1.455 342 H HN 0.176 nan 8.280 nan 0.000 0.519 343 P HA -0.017 nan 4.420 nan 0.000 0.238 343 P C 0.186 177.455 177.300 -0.051 0.000 1.729 343 P CA -0.149 62.911 63.100 -0.067 0.000 1.055 343 P CB -0.532 31.120 31.700 -0.079 0.000 1.980 344 I N 1.778 122.327 120.570 -0.034 0.000 3.045 344 I HA -0.061 4.109 4.170 0.000 0.000 0.288 344 I C 1.327 177.438 176.117 -0.010 0.000 1.238 344 I CA 0.683 61.974 61.300 -0.015 0.000 1.396 344 I CB -0.469 37.524 38.000 -0.012 0.000 1.355 344 I HN 0.257 nan 8.210 nan 0.000 0.601 345 N N 3.310 122.016 118.700 0.010 0.000 2.610 345 N HA 0.166 4.906 4.740 0.000 0.000 0.307 345 N C -0.261 175.276 175.510 0.045 0.000 1.813 345 N CA -0.178 52.891 53.050 0.031 0.000 0.901 345 N CB 0.820 39.322 38.487 0.025 0.000 1.354 345 N HN 0.585 nan 8.380 nan 0.000 0.491 346 E N 0.177 120.406 120.200 0.049 0.000 2.376 346 E HA 0.172 4.522 4.350 0.000 0.000 0.254 346 E C -0.301 176.337 176.600 0.063 0.000 1.213 346 E CA -0.270 56.160 56.400 0.050 0.000 0.945 346 E CB 0.864 30.591 29.700 0.046 0.000 1.057 346 E HN 0.128 nan 8.360 nan 0.000 0.479 347 N N 0.850 119.584 118.700 0.055 0.000 2.469 347 N HA 0.110 4.850 4.740 0.000 0.000 0.239 347 N C -0.461 175.089 175.510 0.067 0.000 1.053 347 N CA -0.423 52.664 53.050 0.060 0.000 0.937 347 N CB 0.742 39.257 38.487 0.047 0.000 1.163 347 N HN 0.255 nan 8.380 nan 0.000 0.509 348 V N 1.296 121.264 119.914 0.091 0.000 3.237 348 V HA 0.213 4.333 4.120 0.000 0.000 0.305 348 V C 0.913 177.062 176.094 0.091 0.000 1.096 348 V CA -0.924 61.434 62.300 0.098 0.000 1.130 348 V CB 0.597 32.510 31.823 0.151 0.000 1.048 348 V HN 0.558 nan 8.190 nan 0.000 0.484 349 I N 2.254 122.843 120.570 0.032 0.000 2.845 349 I HA 0.262 4.432 4.170 0.000 0.000 0.296 349 I C 0.094 176.321 176.117 0.183 0.000 1.216 349 I CA 0.808 62.099 61.300 -0.017 0.000 1.438 349 I CB 0.064 37.869 38.000 -0.324 0.000 1.342 349 I HN 1.035 nan 8.210 nan 0.000 0.577 350 c N 7.532 126.266 118.600 0.223 0.000 3.239 350 c HA 0.544 5.114 4.570 0.000 0.000 0.329 350 c C -1.256 172.987 174.090 0.255 0.000 1.252 350 c CA -0.626 55.879 56.329 0.294 0.000 1.323 350 c CB 1.713 44.297 42.510 0.124 0.000 1.663 350 c HN 0.875 nan 8.230 nan 0.000 0.487 351 N N 1.027 119.869 118.700 0.236 0.000 2.542 351 N HA 0.327 5.067 4.740 0.000 0.000 0.288 351 N C 0.036 175.581 175.510 0.060 0.000 1.115 351 N CA 0.228 53.391 53.050 0.188 0.000 0.924 351 N CB 1.967 40.645 38.487 0.319 0.000 1.526 351 N HN 0.866 nan 8.380 nan 0.000 0.515 352 T N -1.569 112.995 114.554 0.016 0.000 3.044 352 T HA 0.151 4.501 4.350 0.000 0.000 0.260 352 T C 0.415 175.110 174.700 -0.007 0.000 1.019 352 T CA -0.017 62.063 62.100 -0.034 0.000 0.921 352 T CB -0.294 68.541 68.868 -0.055 0.000 1.053 352 T HN 0.292 nan 8.240 nan 0.000 0.533 353 T N 2.858 117.427 114.554 0.025 0.000 2.822 353 T HA 0.389 4.739 4.350 0.000 0.000 0.288 353 T C 1.495 176.205 174.700 0.018 0.000 0.991 353 T CA 1.208 63.323 62.100 0.024 0.000 1.176 353 T CB -0.183 68.710 68.868 0.042 0.000 0.951 353 T HN 0.842 nan 8.240 nan 0.000 0.526 354 G N 2.414 111.217 108.800 0.005 0.000 2.148 354 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 354 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 354 G C 0.326 175.215 174.900 -0.019 0.000 0.981 354 G CA -0.068 45.031 45.100 -0.002 0.000 0.670 354 G HN 0.832 nan 8.290 nan 0.000 0.528 355 c N 1.644 120.228 118.600 -0.027 0.000 2.439 355 c HA 0.458 5.028 4.570 0.000 0.000 0.298 355 c C -1.740 172.326 174.090 -0.040 0.000 1.094 355 c CA -1.782 54.519 56.329 -0.047 0.000 1.609 355 c CB 0.455 42.921 42.510 -0.073 0.000 1.723 355 c HN 0.325 nan 8.230 nan 0.000 0.423 356 P HA 0.169 nan 4.420 nan 0.000 0.258 356 P C 1.084 178.368 177.300 -0.026 0.000 1.172 356 P CA 1.889 64.975 63.100 -0.022 0.000 0.762 356 P CB 0.196 31.886 31.700 -0.016 0.000 0.764 357 G N 1.933 110.719 108.800 -0.025 0.000 2.184 357 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 357 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 357 G C 0.182 175.059 174.900 -0.038 0.000 0.975 357 G CA -0.142 44.942 45.100 -0.026 0.000 0.642 357 G HN 0.453 nan 8.290 nan 0.000 0.536 358 K N 1.494 121.863 120.400 -0.052 0.000 2.174 358 K HA 0.647 4.967 4.320 0.000 0.000 0.275 358 K C 0.702 177.259 176.600 -0.072 0.000 1.015 358 K CA 0.509 56.749 56.287 -0.079 0.000 0.933 358 K CB 1.390 33.819 32.500 -0.118 0.000 1.025 358 K HN 0.619 nan 8.250 nan 0.000 0.463 359 T N -2.068 112.441 114.554 -0.075 0.000 2.887 359 T HA 0.135 4.485 4.350 0.000 0.000 0.292 359 T C 1.038 175.701 174.700 -0.061 0.000 1.087 359 T CA -0.742 61.326 62.100 -0.054 0.000 1.009 359 T CB 1.549 70.398 68.868 -0.032 0.000 1.203 359 T HN 0.326 nan 8.240 nan 0.000 0.518 360 Q N 0.580 120.361 119.800 -0.033 0.000 2.248 360 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 360 Q C 2.191 178.186 176.000 -0.009 0.000 0.984 360 Q CA 1.971 57.765 55.803 -0.015 0.000 0.875 360 Q CB -0.328 28.415 28.738 0.009 0.000 0.910 360 Q HN 0.716 nan 8.270 nan 0.000 0.433 361 R N -0.338 120.156 120.500 -0.010 0.000 2.115 361 R HA -0.121 4.219 4.340 0.000 0.000 0.230 361 R C 1.140 177.431 176.300 -0.015 0.000 1.111 361 R CA 1.526 57.628 56.100 0.003 0.000 0.976 361 R CB -0.089 30.214 30.300 0.006 0.000 0.870 361 R HN 0.406 nan 8.270 nan 0.000 0.445 362 D N 0.133 120.501 120.400 -0.054 0.000 2.117 362 D HA -0.155 4.485 4.640 0.000 0.000 0.198 362 D C 1.936 178.169 176.300 -0.111 0.000 0.982 362 D CA 1.208 55.154 54.000 -0.090 0.000 0.828 362 D CB -0.265 40.453 40.800 -0.138 0.000 0.967 362 D HN 0.325 nan 8.370 nan 0.000 0.464 363 c N 1.319 119.843 118.600 -0.126 0.000 2.432 363 c HA -0.096 4.475 4.570 0.000 0.000 0.277 363 c C 2.492 176.637 174.090 0.092 0.000 1.249 363 c CA 0.306 56.601 56.329 -0.056 0.000 1.725 363 c CB -1.039 41.467 42.510 -0.008 0.000 2.028 363 c HN 0.350 nan 8.230 nan 0.000 0.477 364 N N 0.912 119.656 118.700 0.074 0.000 2.069 364 N HA -0.159 4.581 4.740 0.000 0.000 0.191 364 N C 1.718 177.281 175.510 0.089 0.000 1.031 364 N CA 1.385 54.505 53.050 0.117 0.000 0.852 364 N CB -0.669 37.883 38.487 0.108 0.000 1.018 364 N HN 0.662 nan 8.380 nan 0.000 0.423 365 Q N -0.015 119.797 119.800 0.020 0.000 2.224 365 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 365 Q C 1.643 177.537 176.000 -0.175 0.000 0.970 365 Q CA 1.156 56.901 55.803 -0.097 0.000 0.865 365 Q CB -0.035 28.683 28.738 -0.032 0.000 0.922 365 Q HN 0.395 nan 8.270 nan 0.000 0.445 366 A N 0.912 123.736 122.820 0.007 0.000 2.169 366 A HA -0.046 4.274 4.320 0.000 0.000 0.212 366 A C 2.045 179.837 177.584 0.346 0.000 1.153 366 A CA 0.842 52.967 52.037 0.146 0.000 0.756 366 A CB -0.187 18.942 19.000 0.215 0.000 0.813 366 A HN 0.354 nan 8.150 nan 0.000 0.471 367 S N -0.111 115.752 115.700 0.271 0.000 2.603 367 S HA 0.066 4.536 4.470 0.000 0.000 0.229 367 S C 0.429 175.228 174.600 0.332 0.000 0.972 367 S CA 0.475 58.907 58.200 0.386 0.000 0.935 367 S CB -0.729 62.654 63.200 0.305 0.000 0.769 367 S HN 0.859 nan 8.310 nan 0.000 0.536 368 H N -2.379 116.912 119.070 0.368 0.000 3.042 368 H HA 0.776 5.332 4.556 0.000 0.000 0.346 368 H C -1.039 174.544 175.328 0.426 0.000 1.294 368 H CA -0.617 55.587 56.048 0.261 0.000 1.141 368 H CB 1.011 30.848 29.762 0.125 0.000 1.872 368 H HN 0.084 nan 8.280 nan 0.000 0.541 369 S N 0.752 116.781 115.700 0.547 0.000 2.541 369 S HA 0.355 4.825 4.470 0.000 0.000 0.271 369 S C -2.244 172.584 174.600 0.380 0.000 1.133 369 S CA -1.560 56.905 58.200 0.442 0.000 0.876 369 S CB 1.614 65.125 63.200 0.517 0.000 1.105 369 S HN 0.602 nan 8.310 nan 0.000 0.470 370 P HA -0.078 nan 4.420 nan 0.000 0.222 370 P C 1.533 178.920 177.300 0.145 0.000 1.147 370 P CA 0.660 63.876 63.100 0.194 0.000 0.790 370 P CB -0.168 31.615 31.700 0.139 0.000 0.780 371 W N 0.819 122.096 121.300 -0.038 0.000 2.342 371 W HA -0.115 4.545 4.660 0.000 0.000 0.297 371 W C 0.483 176.833 176.519 -0.283 0.000 1.213 371 W CA 1.040 58.243 57.345 -0.236 0.000 1.251 371 W CB -0.633 28.557 29.460 -0.450 0.000 1.136 371 W HN -0.132 nan 8.180 nan 0.000 0.526 372 F N 1.475 121.578 119.950 0.256 0.000 2.925 372 F HA 0.142 4.669 4.527 0.000 0.000 0.302 372 F C 1.222 177.105 175.800 0.138 0.000 1.189 372 F CA 0.101 58.154 58.000 0.089 0.000 1.346 372 F CB -0.349 38.583 39.000 -0.114 0.000 0.954 372 F HN -0.289 nan 8.300 nan 0.000 0.506 373 S N 0.730 116.566 115.700 0.226 0.000 3.581 373 S HA -0.278 4.192 4.470 0.000 0.000 0.354 373 S C 0.210 174.915 174.600 0.175 0.000 1.059 373 S CA 0.804 59.103 58.200 0.165 0.000 1.060 373 S CB -1.389 61.902 63.200 0.152 0.000 0.908 373 S HN 0.752 nan 8.310 nan 0.000 0.475 374 D N -0.560 119.981 120.400 0.236 0.000 2.792 374 D HA -0.178 4.462 4.640 0.000 0.000 0.231 374 D C 0.350 176.719 176.300 0.115 0.000 1.160 374 D CA 1.043 55.188 54.000 0.242 0.000 0.697 374 D CB -0.314 40.596 40.800 0.185 0.000 1.070 374 D HN 0.493 nan 8.370 nan 0.000 0.426 375 R N 0.526 121.122 120.500 0.160 0.000 2.543 375 R HA 0.265 4.605 4.340 0.000 0.000 0.277 375 R C 0.674 176.982 176.300 0.012 0.000 1.074 375 R CA -0.376 55.763 56.100 0.065 0.000 1.076 375 R CB 0.337 30.724 30.300 0.145 0.000 0.993 375 R HN -0.024 nan 8.270 nan 0.000 0.459 376 R N 1.959 122.417 120.500 -0.070 0.000 2.370 376 R HA 0.132 4.472 4.340 0.000 0.000 0.309 376 R C 0.109 176.311 176.300 -0.163 0.000 1.059 376 R CA 0.177 56.232 56.100 -0.075 0.000 0.981 376 R CB 0.308 30.561 30.300 -0.078 0.000 0.972 376 R HN 0.344 nan 8.270 nan 0.000 0.437 377 M N 4.500 123.922 119.600 -0.297 0.000 2.108 377 M HA 0.226 4.706 4.480 0.000 0.000 0.347 377 M C -0.253 175.906 176.300 -0.234 0.000 1.326 377 M CA -0.443 54.577 55.300 -0.467 0.000 1.126 377 M CB 0.355 32.136 32.600 -1.366 0.000 1.606 377 M HN 0.381 nan 8.290 nan 0.000 0.462 378 V N 2.162 122.027 119.914 -0.080 0.000 3.141 378 V HA 0.714 4.834 4.120 0.000 0.000 0.312 378 V C -0.595 175.597 176.094 0.163 0.000 1.157 378 V CA -1.092 61.231 62.300 0.039 0.000 1.041 378 V CB 2.355 34.196 31.823 0.030 0.000 1.071 378 V HN 0.768 nan 8.190 nan 0.000 0.441 379 N N 0.009 118.819 118.700 0.183 0.000 2.443 379 N HA 0.813 5.553 4.740 0.000 0.000 0.293 379 N C -0.820 174.814 175.510 0.207 0.000 1.159 379 N CA -0.418 52.767 53.050 0.226 0.000 0.904 379 N CB 1.957 40.565 38.487 0.202 0.000 1.214 379 N HN 0.947 nan 8.380 nan 0.000 0.513 380 S N 0.422 116.237 115.700 0.191 0.000 2.595 380 S HA 0.539 5.009 4.470 0.000 0.000 0.281 380 S C -1.163 173.498 174.600 0.101 0.000 1.117 380 S CA -0.700 57.591 58.200 0.152 0.000 0.873 380 S CB 1.259 64.510 63.200 0.085 0.000 1.108 380 S HN 0.283 nan 8.310 nan 0.000 0.477 381 I N 2.235 122.854 120.570 0.081 0.000 2.354 381 I HA 0.435 4.605 4.170 0.000 0.000 0.292 381 I C -0.677 175.449 176.117 0.015 0.000 0.989 381 I CA -0.607 60.709 61.300 0.027 0.000 1.188 381 I CB 1.004 38.965 38.000 -0.065 0.000 1.342 381 I HN 0.592 nan 8.210 nan 0.000 0.457 382 I N 6.959 127.538 120.570 0.014 0.000 2.354 382 I HA 0.302 4.472 4.170 0.000 0.000 0.286 382 I C -0.313 175.818 176.117 0.024 0.000 1.007 382 I CA -0.726 60.553 61.300 -0.036 0.000 1.167 382 I CB 1.684 39.660 38.000 -0.040 0.000 1.320 382 I HN 0.106 nan 8.210 nan 0.000 0.458 383 V N 7.397 127.302 119.914 -0.015 0.000 2.407 383 V HA 0.325 4.445 4.120 0.000 0.000 0.278 383 V C 0.193 176.300 176.094 0.021 0.000 1.037 383 V CA -0.614 61.701 62.300 0.024 0.000 0.900 383 V CB 1.826 33.693 31.823 0.073 0.000 0.983 383 V HN 0.372 nan 8.190 nan 0.000 0.459 384 V N 4.350 124.302 119.914 0.063 0.000 2.435 384 V HA 0.627 4.747 4.120 0.000 0.000 0.290 384 V C -0.364 175.788 176.094 0.098 0.000 1.030 384 V CA -0.186 62.165 62.300 0.084 0.000 0.881 384 V CB 1.741 33.674 31.823 0.184 0.000 0.983 384 V HN 0.984 nan 8.190 nan 0.000 0.445 385 D N 2.734 123.199 120.400 0.108 0.000 2.643 385 D HA 0.669 5.309 4.640 0.000 0.000 0.283 385 D C -1.185 175.194 176.300 0.131 0.000 1.242 385 D CA -0.564 53.506 54.000 0.117 0.000 0.863 385 D CB 2.474 43.336 40.800 0.103 0.000 1.382 385 D HN 0.673 nan 8.370 nan 0.000 0.444 386 K N -0.432 120.039 120.400 0.119 0.000 2.556 386 K HA 0.760 5.080 4.320 0.000 0.000 0.274 386 K C -0.392 176.259 176.600 0.085 0.000 0.966 386 K CA -1.108 55.246 56.287 0.111 0.000 0.865 386 K CB 1.604 34.179 32.500 0.125 0.000 1.444 386 K HN 0.356 nan 8.250 nan 0.000 0.433 387 G N 0.482 109.325 108.800 0.071 0.000 2.828 387 G HA2 0.322 4.282 3.960 0.000 0.000 0.244 387 G HA3 0.322 4.282 3.960 0.000 0.000 0.244 387 G C 0.570 175.499 174.900 0.049 0.000 1.365 387 G CA -1.095 44.038 45.100 0.056 0.000 1.041 387 G HN 0.490 nan 8.290 nan 0.000 0.560 388 L N 0.538 121.784 121.223 0.038 0.000 2.079 388 L HA -0.132 4.208 4.340 0.000 0.000 0.210 388 L C 2.536 179.424 176.870 0.030 0.000 1.081 388 L CA 1.613 56.472 54.840 0.032 0.000 0.752 388 L CB -0.367 41.707 42.059 0.025 0.000 0.896 388 L HN 0.665 nan 8.230 nan 0.000 0.433 389 N N -0.987 117.730 118.700 0.029 0.000 2.575 389 N HA -0.136 4.604 4.740 0.000 0.000 0.192 389 N C 0.711 176.238 175.510 0.027 0.000 1.200 389 N CA 0.837 53.902 53.050 0.024 0.000 0.897 389 N CB -0.115 38.384 38.487 0.020 0.000 0.990 389 N HN 0.095 nan 8.380 nan 0.000 0.449 390 S N -1.206 114.517 115.700 0.039 0.000 3.257 390 S HA -0.149 4.321 4.470 0.000 0.000 0.300 390 S C 0.073 174.704 174.600 0.052 0.000 1.275 390 S CA 0.569 58.798 58.200 0.048 0.000 1.023 390 S CB -1.303 61.919 63.200 0.037 0.000 1.180 390 S HN 0.469 nan 8.310 nan 0.000 0.660 391 I N 2.971 123.570 120.570 0.048 0.000 2.452 391 I HA 0.207 4.377 4.170 0.000 0.000 0.287 391 I C -1.452 174.727 176.117 0.102 0.000 1.079 391 I CA -2.228 59.101 61.300 0.048 0.000 1.387 391 I CB -0.269 37.747 38.000 0.027 0.000 1.404 391 I HN -0.016 nan 8.210 nan 0.000 0.522 392 P HA 0.200 nan 4.420 nan 0.000 0.269 392 P C -0.686 176.827 177.300 0.355 0.000 1.215 392 P CA -0.363 62.890 63.100 0.255 0.000 0.780 392 P CB 1.047 32.941 31.700 0.324 0.000 0.898 393 K N 1.353 121.902 120.400 0.249 0.000 2.435 393 K HA 0.636 4.956 4.320 0.000 0.000 0.251 393 K C -0.637 175.911 176.600 -0.088 0.000 0.954 393 K CA -0.635 55.755 56.287 0.171 0.000 0.820 393 K CB 1.545 34.105 32.500 0.100 0.000 1.292 393 K HN 0.364 nan 8.250 nan 0.000 0.436 394 L N 1.561 122.585 121.223 -0.331 0.000 2.362 394 L HA 0.573 4.913 4.340 0.000 0.000 0.275 394 L C -0.571 176.073 176.870 -0.378 0.000 0.998 394 L CA -0.914 53.643 54.840 -0.471 0.000 0.820 394 L CB 2.067 43.593 42.059 -0.887 0.000 1.270 394 L HN 0.449 nan 8.230 nan 0.000 0.415 395 K N 2.179 122.395 120.400 -0.307 0.000 2.378 395 K HA 0.679 4.999 4.320 0.000 0.000 0.252 395 K C -1.583 174.730 176.600 -0.478 0.000 0.931 395 K CA -0.551 55.508 56.287 -0.381 0.000 0.794 395 K CB 2.380 34.787 32.500 -0.155 0.000 1.181 395 K HN 0.334 nan 8.250 nan 0.000 0.425 396 V N 4.162 123.652 119.914 -0.707 0.000 2.417 396 V HA 0.478 4.598 4.120 0.000 0.000 0.291 396 V C -1.250 174.495 176.094 -0.580 0.000 1.024 396 V CA -0.652 61.312 62.300 -0.560 0.000 0.861 396 V CB 0.997 32.437 31.823 -0.639 0.000 0.985 396 V HN 0.723 nan 8.190 nan 0.000 0.436 397 W N 1.926 123.170 121.300 -0.094 0.000 2.656 397 W HA 0.595 5.255 4.660 0.000 0.000 0.327 397 W C 0.217 176.768 176.519 0.054 0.000 1.041 397 W CA -0.515 56.823 57.345 -0.010 0.000 1.229 397 W CB 1.891 31.296 29.460 -0.092 0.000 1.397 397 W HN 0.387 nan 8.180 nan 0.000 0.479 398 T N 4.284 119.038 114.554 0.334 0.000 2.856 398 T HA 0.436 4.786 4.350 0.000 0.000 0.292 398 T C 0.057 174.879 174.700 0.202 0.000 0.980 398 T CA -0.401 61.862 62.100 0.271 0.000 1.091 398 T CB 0.562 69.564 68.868 0.223 0.000 0.936 398 T HN 0.128 nan 8.240 nan 0.000 0.503 399 I N 2.392 123.057 120.570 0.158 0.000 2.395 399 I HA 0.200 4.370 4.170 0.000 0.000 0.289 399 I C 0.990 177.161 176.117 0.091 0.000 1.023 399 I CA -0.441 60.924 61.300 0.108 0.000 1.350 399 I CB 1.320 39.376 38.000 0.093 0.000 1.409 399 I HN 0.549 nan 8.210 nan 0.000 0.507 400 S N 5.880 121.622 115.700 0.070 0.000 2.549 400 S HA 0.141 4.611 4.470 0.000 0.000 0.283 400 S C 1.184 175.814 174.600 0.049 0.000 1.320 400 S CA -0.434 57.800 58.200 0.056 0.000 1.058 400 S CB 0.605 63.833 63.200 0.046 0.000 0.882 400 S HN 0.621 nan 8.310 nan 0.000 0.498 401 M N 3.847 123.474 119.600 0.046 0.000 2.539 401 M HA -0.044 4.436 4.480 0.000 0.000 0.261 401 M C 1.937 178.255 176.300 0.031 0.000 1.069 401 M CA 1.076 56.404 55.300 0.046 0.000 1.081 401 M CB -0.251 32.386 32.600 0.060 0.000 1.412 401 M HN 0.655 nan 8.290 nan 0.000 0.482 402 R N -0.326 120.192 120.500 0.030 0.000 2.193 402 R HA -0.034 4.306 4.340 0.000 0.000 0.213 402 R C 1.860 178.163 176.300 0.006 0.000 1.055 402 R CA 0.699 56.812 56.100 0.022 0.000 0.995 402 R CB 0.114 30.430 30.300 0.027 0.000 0.893 402 R HN 0.397 nan 8.270 nan 0.000 0.459 403 Q N -0.427 119.381 119.800 0.013 0.000 2.378 403 Q HA 0.129 4.469 4.340 0.000 0.000 0.216 403 Q C -0.243 175.819 176.000 0.103 0.000 0.892 403 Q CA 0.322 56.139 55.803 0.024 0.000 0.931 403 Q CB 0.620 29.354 28.738 -0.008 0.000 1.086 403 Q HN 0.071 nan 8.270 nan 0.000 0.528 404 N N -0.601 118.131 118.700 0.055 0.000 2.235 404 N HA 0.223 4.963 4.740 0.000 0.000 0.293 404 N C -1.295 174.173 175.510 -0.069 0.000 1.083 404 N CA -0.392 52.734 53.050 0.127 0.000 0.801 404 N CB 0.947 39.560 38.487 0.210 0.000 1.559 404 N HN -0.206 nan 8.380 nan 0.000 0.472 405 Y N 0.271 120.598 120.300 0.044 0.000 2.188 405 Y HA 0.111 4.661 4.550 0.000 0.000 0.360 405 Y C 0.829 176.783 175.900 0.090 0.000 1.324 405 Y CA -0.099 57.968 58.100 -0.055 0.000 1.726 405 Y CB 0.256 38.510 38.460 -0.342 0.000 1.536 405 Y HN 0.407 nan 8.280 nan 0.000 0.628 406 W N 2.483 123.841 121.300 0.097 0.000 2.550 406 W HA -0.025 4.635 4.660 0.000 0.000 0.339 406 W C 0.236 176.803 176.519 0.080 0.000 1.174 406 W CA 0.189 57.584 57.345 0.083 0.000 1.243 406 W CB -0.024 29.459 29.460 0.039 0.000 1.172 406 W HN 0.632 nan 8.180 nan 0.000 0.566 407 G N 5.293 114.068 108.800 -0.042 0.000 2.272 407 G HA2 0.297 4.257 3.960 0.000 0.000 0.247 407 G HA3 0.297 4.257 3.960 0.000 0.000 0.247 407 G C -0.704 174.312 174.900 0.194 0.000 1.272 407 G CA -0.028 45.123 45.100 0.085 0.000 0.921 407 G HN 0.483 nan 8.290 nan 0.000 0.495 408 S N 0.941 116.708 115.700 0.111 0.000 2.688 408 S HA 0.348 4.818 4.470 0.000 0.000 0.275 408 S C -0.472 173.831 174.600 -0.495 0.000 1.175 408 S CA -0.921 57.152 58.200 -0.212 0.000 0.818 408 S CB 1.559 64.731 63.200 -0.046 0.000 1.157 408 S HN 0.746 nan 8.310 nan 0.000 0.482 409 E N 0.022 119.826 120.200 -0.661 0.000 2.436 409 E HA 0.455 4.805 4.350 0.000 0.000 0.262 409 E C 0.394 177.079 176.600 0.141 0.000 1.063 409 E CA 0.208 56.478 56.400 -0.215 0.000 0.944 409 E CB 0.362 30.068 29.700 0.010 0.000 0.950 409 E HN 0.748 nan 8.360 nan 0.000 0.444 410 G N 0.687 109.715 108.800 0.379 0.000 2.428 410 G HA2 0.469 4.429 3.960 0.000 0.000 0.304 410 G HA3 0.469 4.429 3.960 0.000 0.000 0.304 410 G C -1.588 173.630 174.900 0.530 0.000 1.303 410 G CA -0.825 44.537 45.100 0.436 0.000 0.825 410 G HN 0.584 nan 8.290 nan 0.000 0.484 411 R N -1.348 119.419 120.500 0.445 0.000 2.734 411 R HA 0.795 5.135 4.340 0.000 0.000 0.271 411 R C -1.806 174.638 176.300 0.240 0.000 1.021 411 R CA -0.964 55.346 56.100 0.350 0.000 0.893 411 R CB 1.165 31.688 30.300 0.372 0.000 1.244 411 R HN 0.508 nan 8.270 nan 0.000 0.464 412 L N 1.948 123.275 121.223 0.174 0.000 2.342 412 L HA 0.640 4.981 4.340 0.000 0.000 0.271 412 L C -0.860 176.063 176.870 0.089 0.000 1.008 412 L CA -1.187 53.714 54.840 0.102 0.000 0.818 412 L CB 2.046 44.130 42.059 0.042 0.000 1.296 412 L HN 0.467 nan 8.230 nan 0.000 0.427 413 L N 3.334 124.603 121.223 0.077 0.000 2.438 413 L HA 0.454 4.794 4.340 0.000 0.000 0.270 413 L C -1.207 175.723 176.870 0.101 0.000 0.972 413 L CA -0.545 54.335 54.840 0.068 0.000 0.831 413 L CB 2.503 44.538 42.059 -0.039 0.000 1.273 413 L HN 0.337 nan 8.230 nan 0.000 0.405 414 L N 5.337 126.610 121.223 0.084 0.000 2.276 414 L HA 0.635 4.975 4.340 0.000 0.000 0.286 414 L C -1.319 175.630 176.870 0.132 0.000 1.024 414 L CA 0.052 54.941 54.840 0.082 0.000 0.826 414 L CB 0.861 42.963 42.059 0.071 0.000 1.211 414 L HN 0.448 nan 8.230 nan 0.000 0.422 415 L N 5.618 126.950 121.223 0.181 0.000 2.441 415 L HA 0.524 4.864 4.340 0.000 0.000 0.270 415 L C 0.886 177.873 176.870 0.194 0.000 0.973 415 L CA -0.823 54.134 54.840 0.195 0.000 0.842 415 L CB 1.863 44.036 42.059 0.190 0.000 1.239 415 L HN 0.790 nan 8.230 nan 0.000 0.406 416 G N 2.609 111.501 108.800 0.152 0.000 2.395 416 G HA2 -0.353 3.607 3.960 0.000 0.000 0.300 416 G HA3 -0.353 3.607 3.960 0.000 0.000 0.300 416 G C 0.756 175.718 174.900 0.103 0.000 0.998 416 G CA 0.942 46.120 45.100 0.130 0.000 1.046 416 G HN 0.938 nan 8.290 nan 0.000 0.513 417 N N -2.381 116.374 118.700 0.092 0.000 2.936 417 N HA -0.171 4.569 4.740 0.000 0.000 0.236 417 N C 0.398 175.917 175.510 0.015 0.000 0.930 417 N CA 2.097 55.190 53.050 0.072 0.000 0.966 417 N CB -0.394 38.128 38.487 0.057 0.000 1.090 417 N HN 0.729 nan 8.380 nan 0.000 0.592 418 K N 0.555 120.938 120.400 -0.028 0.000 2.203 418 K HA 0.502 4.822 4.320 0.000 0.000 0.251 418 K C 0.152 176.592 176.600 -0.268 0.000 0.944 418 K CA -0.546 55.611 56.287 -0.216 0.000 0.829 418 K CB 1.459 33.716 32.500 -0.404 0.000 1.125 418 K HN 0.155 nan 8.250 nan 0.000 0.430 419 I N 3.257 123.607 120.570 -0.367 0.000 2.330 419 I HA 0.222 4.393 4.170 0.000 0.000 0.289 419 I C -0.644 175.245 176.117 -0.380 0.000 1.001 419 I CA -0.881 60.239 61.300 -0.299 0.000 1.193 419 I CB 0.497 38.287 38.000 -0.349 0.000 1.345 419 I HN 0.348 nan 8.210 nan 0.000 0.461 420 Y N 6.481 126.710 120.300 -0.118 0.000 2.323 420 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 420 Y C 0.099 175.960 175.900 -0.067 0.000 1.092 420 Y CA -0.578 57.463 58.100 -0.098 0.000 1.150 420 Y CB 1.503 39.900 38.460 -0.105 0.000 1.200 420 Y HN 0.428 nan 8.280 nan 0.000 0.472 421 I N 4.064 124.681 120.570 0.078 0.000 2.433 421 I HA 0.409 4.579 4.170 0.000 0.000 0.292 421 I C -1.734 174.527 176.117 0.239 0.000 1.001 421 I CA -0.991 60.365 61.300 0.094 0.000 1.119 421 I CB 1.192 39.168 38.000 -0.041 0.000 1.289 421 I HN 0.675 nan 8.210 nan 0.000 0.438 422 Y N 6.734 127.114 120.300 0.132 0.000 2.409 422 Y HA 0.703 5.253 4.550 0.000 0.000 0.343 422 Y C -0.878 175.088 175.900 0.110 0.000 0.973 422 Y CA -0.387 57.779 58.100 0.110 0.000 1.064 422 Y CB 1.757 40.189 38.460 -0.047 0.000 1.207 422 Y HN 0.644 nan 8.280 nan 0.000 0.452 423 T N 3.586 117.611 114.554 -0.882 0.000 2.903 423 T HA 0.429 4.779 4.350 0.000 0.000 0.299 423 T C -0.817 173.115 174.700 -1.280 0.000 1.093 423 T CA -1.200 60.422 62.100 -0.798 0.000 1.002 423 T CB 1.642 70.388 68.868 -0.203 0.000 1.127 423 T HN 0.932 nan 8.240 nan 0.000 0.488 424 R N 1.289 121.321 120.500 -0.780 0.000 2.570 424 R HA 0.260 4.600 4.340 0.000 0.000 0.277 424 R C -0.532 175.551 176.300 -0.361 0.000 1.039 424 R CA -0.104 55.726 56.100 -0.450 0.000 1.065 424 R CB 0.125 30.348 30.300 -0.128 0.000 0.964 424 R HN 0.643 nan 8.270 nan 0.000 0.428 425 S N 3.413 118.903 115.700 -0.350 0.000 3.036 425 S HA 0.048 4.518 4.470 0.000 0.000 0.301 425 S C 0.509 174.925 174.600 -0.308 0.000 1.205 425 S CA -0.470 57.509 58.200 -0.369 0.000 0.999 425 S CB 1.116 64.052 63.200 -0.441 0.000 1.337 425 S HN 0.692 nan 8.310 nan 0.000 0.515 426 T N 1.303 115.698 114.554 -0.263 0.000 3.055 426 T HA 0.042 4.392 4.350 0.000 0.000 0.265 426 T C 1.214 175.636 174.700 -0.463 0.000 1.111 426 T CA 0.640 62.559 62.100 -0.302 0.000 1.118 426 T CB 0.173 68.907 68.868 -0.225 0.000 0.909 426 T HN 0.472 nan 8.240 nan 0.000 0.501 427 S N -0.820 114.599 115.700 -0.468 0.000 3.728 427 S HA 0.313 4.783 4.470 0.000 0.000 0.253 427 S C 0.650 175.044 174.600 -0.344 0.000 1.032 427 S CA -0.496 57.426 58.200 -0.463 0.000 1.323 427 S CB -0.114 62.795 63.200 -0.484 0.000 1.223 427 S HN 0.530 nan 8.310 nan 0.000 0.728 428 W N 1.844 123.060 121.300 -0.140 0.000 2.374 428 W HA 0.026 4.686 4.660 0.000 0.000 0.288 428 W C 0.894 177.415 176.519 0.004 0.000 1.218 428 W CA 0.826 58.150 57.345 -0.035 0.000 1.245 428 W CB -1.220 28.273 29.460 0.055 0.000 1.126 428 W HN 0.624 nan 8.180 nan 0.000 0.545 429 H N 2.903 121.261 119.070 -1.185 0.000 3.205 429 H HA 0.095 4.651 4.556 0.000 0.000 0.262 429 H C 1.240 176.142 175.328 -0.710 0.000 1.333 429 H CA 0.951 56.354 56.048 -1.074 0.000 1.499 429 H CB 0.813 29.463 29.762 -1.852 0.000 1.609 429 H HN 0.099 nan 8.280 nan 0.000 0.498 430 S N 3.477 118.787 115.700 -0.651 0.000 2.501 430 S HA 0.064 4.534 4.470 0.000 0.000 0.220 430 S C 0.602 174.797 174.600 -0.675 0.000 0.997 430 S CA -0.261 57.611 58.200 -0.546 0.000 0.919 430 S CB 0.427 63.426 63.200 -0.335 0.000 0.778 430 S HN 0.464 nan 8.310 nan 0.000 0.523 431 K N 0.969 120.859 120.400 -0.851 0.000 2.138 431 K HA 0.311 4.631 4.320 0.000 0.000 0.251 431 K C -0.337 175.905 176.600 -0.596 0.000 1.015 431 K CA -0.835 55.020 56.287 -0.719 0.000 0.917 431 K CB 0.346 32.465 32.500 -0.635 0.000 1.021 431 K HN 0.207 nan 8.250 nan 0.000 0.485 432 L N 2.193 123.142 121.223 -0.458 0.000 2.640 432 L HA -0.135 4.205 4.340 0.000 0.000 0.280 432 L C -0.540 176.185 176.870 -0.241 0.000 1.229 432 L CA 1.238 55.877 54.840 -0.335 0.000 0.919 432 L CB -0.151 41.669 42.059 -0.399 0.000 1.168 432 L HN 0.440 nan 8.230 nan 0.000 0.496 433 Q N 5.697 125.337 119.800 -0.266 0.000 2.466 433 Q HA 0.501 4.842 4.340 0.000 0.000 0.242 433 Q C -1.277 174.807 176.000 0.141 0.000 1.046 433 Q CA -0.411 55.189 55.803 -0.338 0.000 0.841 433 Q CB 1.353 29.629 28.738 -0.770 0.000 1.193 433 Q HN 0.576 nan 8.270 nan 0.000 0.508 434 L N 1.494 122.976 121.223 0.432 0.000 2.409 434 L HA 0.869 5.209 4.340 0.000 0.000 0.272 434 L C -0.674 176.537 176.870 0.568 0.000 0.980 434 L CA -0.077 55.049 54.840 0.476 0.000 0.826 434 L CB 1.850 44.049 42.059 0.233 0.000 1.268 434 L HN 0.486 nan 8.230 nan 0.000 0.407 435 G N 4.328 113.321 108.800 0.322 0.000 2.749 435 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 435 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 435 G C -1.771 173.053 174.900 -0.126 0.000 1.352 435 G CA -0.657 44.459 45.100 0.028 0.000 0.789 435 G HN 0.330 nan 8.290 nan 0.000 0.509 436 I N 1.115 121.533 120.570 -0.254 0.000 2.339 436 I HA 0.455 4.626 4.170 0.000 0.000 0.290 436 I C -0.159 175.750 176.117 -0.347 0.000 0.994 436 I CA -0.885 60.209 61.300 -0.343 0.000 1.191 436 I CB 1.052 38.867 38.000 -0.309 0.000 1.343 436 I HN 0.420 nan 8.210 nan 0.000 0.458 437 I N 5.699 126.071 120.570 -0.330 0.000 2.437 437 I HA 0.326 4.496 4.170 0.000 0.000 0.298 437 I C -0.558 175.412 176.117 -0.246 0.000 0.984 437 I CA -0.278 60.848 61.300 -0.291 0.000 1.214 437 I CB 1.544 39.392 38.000 -0.254 0.000 1.365 437 I HN 0.472 nan 8.210 nan 0.000 0.469 438 D N 8.185 128.467 120.400 -0.196 0.000 2.441 438 D HA 0.248 4.888 4.640 0.000 0.000 0.231 438 D C 0.221 176.457 176.300 -0.107 0.000 1.073 438 D CA -0.389 53.522 54.000 -0.149 0.000 0.850 438 D CB 1.107 41.834 40.800 -0.121 0.000 1.062 438 D HN 0.573 nan 8.370 nan 0.000 0.524 439 I N 0.974 121.490 120.570 -0.090 0.000 3.856 439 I HA 0.177 4.347 4.170 0.000 0.000 0.333 439 I C 1.085 177.216 176.117 0.024 0.000 1.525 439 I CA -0.502 60.807 61.300 0.014 0.000 1.173 439 I CB 0.285 38.327 38.000 0.071 0.000 1.175 439 I HN -0.000 nan 8.210 nan 0.000 0.424 440 T N 1.135 115.663 114.554 -0.042 0.000 2.685 440 T HA -0.203 4.147 4.350 0.000 0.000 0.268 440 T C 0.670 175.250 174.700 -0.199 0.000 1.034 440 T CA 1.969 64.014 62.100 -0.092 0.000 1.149 440 T CB -0.278 68.543 68.868 -0.077 0.000 0.860 440 T HN 0.569 nan 8.240 nan 0.000 0.449 441 D N -0.733 119.565 120.400 -0.170 0.000 2.462 441 D HA 0.189 4.829 4.640 0.000 0.000 0.245 441 D C 0.307 176.497 176.300 -0.184 0.000 1.122 441 D CA -0.609 53.255 54.000 -0.226 0.000 0.864 441 D CB 0.311 41.029 40.800 -0.137 0.000 1.098 441 D HN 0.355 nan 8.370 nan 0.000 0.541 442 Y N 1.568 121.582 120.300 -0.476 0.000 2.384 442 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 442 Y C 2.323 177.950 175.900 -0.455 0.000 1.152 442 Y CA 0.751 58.414 58.100 -0.728 0.000 1.258 442 Y CB 0.293 37.675 38.460 -1.797 0.000 0.979 442 Y HN 0.398 nan 8.280 nan 0.000 0.549 443 S N -1.482 114.131 115.700 -0.145 0.000 2.548 443 S HA -0.032 4.438 4.470 0.000 0.000 0.215 443 S C 0.272 174.915 174.600 0.071 0.000 0.976 443 S CA 0.358 58.613 58.200 0.091 0.000 0.908 443 S CB 0.207 63.479 63.200 0.120 0.000 0.781 443 S HN 0.285 nan 8.310 nan 0.000 0.519 444 D N 0.803 121.209 120.400 0.011 0.000 2.849 444 D HA 0.354 4.994 4.640 0.000 0.000 0.314 444 D C -0.782 175.513 176.300 -0.008 0.000 1.210 444 D CA -0.455 53.551 54.000 0.010 0.000 0.756 444 D CB -0.118 40.677 40.800 -0.008 0.000 1.222 444 D HN 0.305 nan 8.370 nan 0.000 0.521 445 I N 1.897 122.473 120.570 0.011 0.000 2.598 445 I HA 0.135 4.305 4.170 0.000 0.000 0.284 445 I C 0.836 176.928 176.117 -0.042 0.000 1.140 445 I CA 0.183 61.474 61.300 -0.014 0.000 1.420 445 I CB 0.382 38.387 38.000 0.007 0.000 1.387 445 I HN -0.036 nan 8.210 nan 0.000 0.553 446 R N 7.328 127.780 120.500 -0.080 0.000 2.637 446 R HA 0.712 5.052 4.340 0.000 0.000 0.291 446 R C -0.957 175.228 176.300 -0.192 0.000 0.963 446 R CA -0.929 55.105 56.100 -0.110 0.000 0.901 446 R CB 2.201 32.443 30.300 -0.096 0.000 1.160 446 R HN 0.522 nan 8.270 nan 0.000 0.457 447 I N 1.692 122.106 120.570 -0.260 0.000 2.466 447 I HA 0.265 4.436 4.170 0.000 0.000 0.289 447 I C -0.191 175.639 176.117 -0.478 0.000 1.026 447 I CA -0.611 60.399 61.300 -0.484 0.000 1.078 447 I CB 2.292 39.814 38.000 -0.797 0.000 1.249 447 I HN 0.299 nan 8.210 nan 0.000 0.429 448 K N 6.776 126.936 120.400 -0.400 0.000 2.299 448 K HA 0.301 4.621 4.320 0.000 0.000 0.268 448 K C -1.233 175.248 176.600 -0.198 0.000 1.075 448 K CA -0.500 55.657 56.287 -0.217 0.000 0.936 448 K CB 0.629 33.062 32.500 -0.112 0.000 1.228 448 K HN 0.424 nan 8.250 nan 0.000 0.454 449 W N 2.417 123.757 121.300 0.067 0.000 2.190 449 W HA 0.075 4.735 4.660 0.000 0.000 0.330 449 W C 0.445 177.051 176.519 0.145 0.000 1.299 449 W CA -0.389 57.025 57.345 0.114 0.000 1.215 449 W CB 0.979 30.530 29.460 0.152 0.000 1.147 449 W HN 0.344 nan 8.180 nan 0.000 0.563 450 T N 3.131 117.957 114.554 0.453 0.000 2.771 450 T HA 0.002 4.352 4.350 0.000 0.000 0.291 450 T C -0.744 174.158 174.700 0.336 0.000 0.954 450 T CA -0.476 61.822 62.100 0.329 0.000 1.045 450 T CB 0.161 69.201 68.868 0.285 0.000 0.917 450 T HN 0.321 nan 8.240 nan 0.000 0.484 451 W N 5.527 126.880 121.300 0.088 0.000 2.397 451 W HA 0.096 4.756 4.660 0.000 0.000 0.327 451 W C -0.103 176.338 176.519 -0.131 0.000 1.421 451 W CA 0.151 57.520 57.345 0.041 0.000 1.288 451 W CB -0.036 29.436 29.460 0.020 0.000 1.312 451 W HN 0.591 nan 8.180 nan 0.000 0.559 452 H N 5.374 124.054 119.070 -0.650 0.000 2.689 452 H HA 0.095 4.652 4.556 0.000 0.000 0.346 452 H C 0.055 174.798 175.328 -0.974 0.000 1.037 452 H CA -0.412 55.243 56.048 -0.655 0.000 1.234 452 H CB 1.877 31.438 29.762 -0.335 0.000 1.572 452 H HN 0.489 nan 8.280 nan 0.000 0.524 453 N N 1.945 120.094 118.700 -0.918 0.000 2.348 453 N HA -0.063 4.677 4.740 0.000 0.000 0.183 453 N C 1.329 176.660 175.510 -0.299 0.000 1.094 453 N CA 0.533 53.153 53.050 -0.717 0.000 0.885 453 N CB 0.757 38.749 38.487 -0.825 0.000 1.065 453 N HN 0.374 nan 8.380 nan 0.000 0.472 454 V N -1.868 117.934 119.914 -0.187 0.000 3.621 454 V HA 0.428 4.548 4.120 0.000 0.000 0.263 454 V C 0.542 176.642 176.094 0.009 0.000 1.272 454 V CA -0.001 62.283 62.300 -0.027 0.000 1.080 454 V CB -0.198 31.646 31.823 0.036 0.000 0.816 454 V HN -0.068 nan 8.190 nan 0.000 0.451 455 L N 1.268 122.405 121.223 -0.144 0.000 2.307 455 L HA 0.731 5.071 4.340 0.000 0.000 0.282 455 L C 0.212 176.692 176.870 -0.650 0.000 1.051 455 L CA 0.353 55.034 54.840 -0.266 0.000 0.804 455 L CB 1.477 43.392 42.059 -0.242 0.000 1.197 455 L HN 0.332 nan 8.230 nan 0.000 0.431 456 S N 1.943 116.885 115.700 -1.263 0.000 3.576 456 S HA 0.727 5.197 4.470 0.000 0.000 0.321 456 S C -1.672 172.171 174.600 -1.262 0.000 1.174 456 S CA -0.623 56.716 58.200 -1.434 0.000 1.102 456 S CB 1.534 63.557 63.200 -1.962 0.000 1.467 456 S HN 0.725 nan 8.310 nan 0.000 0.701 457 R N 0.734 120.690 120.500 -0.908 0.000 2.692 457 R HA 0.494 4.834 4.340 0.000 0.000 0.269 457 R C -3.532 172.815 176.300 0.077 0.000 1.030 457 R CA -1.752 54.220 56.100 -0.213 0.000 0.882 457 R CB 0.342 30.530 30.300 -0.188 0.000 1.250 457 R HN 0.473 nan 8.270 nan 0.000 0.465 458 P HA 0.192 nan 4.420 nan 0.000 0.271 458 P C -0.304 177.012 177.300 0.026 0.000 1.216 458 P CA 0.251 63.442 63.100 0.151 0.000 0.771 458 P CB 1.193 32.951 31.700 0.097 0.000 0.864 459 G N 3.026 111.830 108.800 0.007 0.000 3.341 459 G HA2 0.444 4.405 3.960 0.000 0.000 0.177 459 G HA3 0.444 4.405 3.960 0.000 0.000 0.177 459 G C -0.279 174.581 174.900 -0.067 0.000 1.236 459 G CA -0.304 44.757 45.100 -0.065 0.000 0.888 459 G HN 0.660 nan 8.290 nan 0.000 0.644 460 N N -1.651 116.992 118.700 -0.096 0.000 3.343 460 N HA 0.226 4.967 4.740 0.000 0.000 0.330 460 N C 0.506 175.966 175.510 -0.084 0.000 1.560 460 N CA -0.783 52.212 53.050 -0.091 0.000 0.752 460 N CB 0.097 38.513 38.487 -0.119 0.000 1.863 460 N HN 0.167 nan 8.380 nan 0.000 0.636 461 N N -0.141 118.513 118.700 -0.076 0.000 2.104 461 N HA -0.128 4.612 4.740 0.000 0.000 0.190 461 N C 0.688 176.150 175.510 -0.079 0.000 1.024 461 N CA 1.459 54.473 53.050 -0.060 0.000 0.853 461 N CB -0.181 38.277 38.487 -0.048 0.000 1.008 461 N HN 0.572 nan 8.380 nan 0.000 0.424 462 E N -0.483 119.643 120.200 -0.124 0.000 2.112 462 E HA 0.057 4.407 4.350 0.000 0.000 0.190 462 E C 0.287 176.655 176.600 -0.387 0.000 0.979 462 E CA 0.563 56.858 56.400 -0.176 0.000 0.814 462 E CB 0.103 29.705 29.700 -0.163 0.000 0.762 462 E HN 0.227 nan 8.360 nan 0.000 0.460 463 c N 2.617 120.994 118.600 -0.372 0.000 3.188 463 c HA 0.382 4.952 4.570 0.000 0.000 0.230 463 c C -2.329 171.643 174.090 -0.198 0.000 1.239 463 c CA -1.610 54.401 56.329 -0.530 0.000 1.494 463 c CB 0.072 42.316 42.510 -0.443 0.000 1.798 463 c HN 0.248 nan 8.230 nan 0.000 0.458 464 P HA 0.037 nan 4.420 nan 0.000 0.289 464 P C 0.211 177.577 177.300 0.110 0.000 1.299 464 P CA -0.333 62.793 63.100 0.043 0.000 0.766 464 P CB 0.640 32.385 31.700 0.075 0.000 1.226 465 W N 0.519 121.785 121.300 -0.056 0.000 2.409 465 W HA 0.045 4.705 4.660 0.000 0.000 0.338 465 W C 0.893 177.380 176.519 -0.053 0.000 1.273 465 W CA 2.447 59.750 57.345 -0.070 0.000 1.299 465 W CB -0.965 28.453 29.460 -0.070 0.000 1.192 465 W HN 0.886 nan 8.180 nan 0.000 0.565 466 G N 3.056 111.664 108.800 -0.321 0.000 2.212 466 G HA2 -0.389 3.571 3.960 0.000 0.000 0.266 466 G HA3 -0.389 3.571 3.960 0.000 0.000 0.266 466 G C 0.380 175.246 174.900 -0.056 0.000 0.978 466 G CA 0.698 45.700 45.100 -0.164 0.000 0.632 466 G HN 1.016 nan 8.290 nan 0.000 0.537 467 H N 0.989 120.001 119.070 -0.097 0.000 2.948 467 H HA 0.432 4.989 4.556 0.000 0.000 0.351 467 H C 1.383 176.678 175.328 -0.056 0.000 1.079 467 H CA 1.702 57.724 56.048 -0.044 0.000 1.407 467 H CB 0.718 30.464 29.762 -0.026 0.000 1.373 467 H HN 0.570 nan 8.280 nan 0.000 0.605 468 S N 2.225 117.727 115.700 -0.329 0.000 3.088 468 S HA 0.197 4.667 4.470 0.000 0.000 0.249 468 S C -0.817 173.847 174.600 0.106 0.000 0.877 468 S CA -0.620 57.588 58.200 0.013 0.000 1.184 468 S CB -0.828 62.367 63.200 -0.009 0.000 1.170 468 S HN 0.446 nan 8.310 nan 0.000 0.603 469 c N 2.954 121.468 118.600 -0.144 0.000 2.411 469 c HA 0.704 5.274 4.570 0.000 0.000 0.330 469 c C -2.547 171.526 174.090 -0.029 0.000 1.224 469 c CA -1.552 54.727 56.329 -0.082 0.000 1.770 469 c CB 1.183 43.599 42.510 -0.158 0.000 2.297 469 c HN 0.351 nan 8.230 nan 0.000 0.507 470 P HA 0.086 nan 4.420 nan 0.000 0.261 470 P C -0.585 176.489 177.300 -0.376 0.000 1.173 470 P CA 1.002 63.448 63.100 -1.089 0.000 0.760 470 P CB 0.374 31.525 31.700 -0.915 0.000 0.783 471 D N 1.632 121.895 120.400 -0.229 0.000 2.728 471 D HA 0.125 4.765 4.640 0.000 0.000 0.249 471 D C 0.398 176.732 176.300 0.057 0.000 1.225 471 D CA -0.586 53.400 54.000 -0.024 0.000 0.748 471 D CB 1.022 41.847 40.800 0.042 0.000 1.326 471 D HN 0.356 nan 8.370 nan 0.000 0.426 472 G N 0.674 109.480 108.800 0.009 0.000 3.026 472 G HA2 0.122 4.082 3.960 0.000 0.000 0.208 472 G HA3 0.122 4.082 3.960 0.000 0.000 0.208 472 G C 1.147 175.994 174.900 -0.088 0.000 1.169 472 G CA 0.440 45.543 45.100 0.005 0.000 0.788 472 G HN 0.694 nan 8.290 nan 0.000 0.533 473 c N -0.179 118.347 118.600 -0.123 0.000 2.665 473 c HA 0.543 5.113 4.570 0.000 0.000 0.416 473 c C 0.412 174.272 174.090 -0.383 0.000 1.305 473 c CA -1.447 54.748 56.329 -0.223 0.000 1.903 473 c CB -0.520 41.858 42.510 -0.219 0.000 2.704 473 c HN 0.256 nan 8.230 nan 0.000 0.629 474 I N 3.576 123.903 120.570 -0.405 0.000 2.439 474 I HA 0.581 4.752 4.170 0.000 0.000 0.283 474 I C 0.425 176.334 176.117 -0.347 0.000 1.023 474 I CA 0.445 61.446 61.300 -0.499 0.000 1.100 474 I CB 1.616 39.356 38.000 -0.433 0.000 1.238 474 I HN 1.077 nan 8.210 nan 0.000 0.445 475 T N 3.189 117.559 114.554 -0.307 0.000 2.641 475 T HA 0.743 5.093 4.350 0.000 0.000 0.278 475 T C -0.307 174.290 174.700 -0.173 0.000 1.295 475 T CA 0.409 62.383 62.100 -0.211 0.000 1.102 475 T CB 0.733 69.481 68.868 -0.200 0.000 1.820 475 T HN 1.200 nan 8.240 nan 0.000 0.444 476 G N -0.340 108.379 108.800 -0.135 0.000 2.728 476 G HA2 0.265 4.225 3.960 0.000 0.000 0.294 476 G HA3 0.265 4.225 3.960 0.000 0.000 0.294 476 G C -0.687 174.184 174.900 -0.048 0.000 1.342 476 G CA 0.054 45.086 45.100 -0.113 0.000 0.866 476 G HN 1.730 nan 8.290 nan 0.000 0.534 477 V N -0.785 119.114 119.914 -0.025 0.000 3.147 477 V HA 0.646 4.766 4.120 0.000 0.000 0.299 477 V C -1.000 175.141 176.094 0.078 0.000 1.302 477 V CA -0.565 61.765 62.300 0.050 0.000 1.015 477 V CB 1.941 33.795 31.823 0.052 0.000 1.086 477 V HN 1.773 nan 8.190 nan 0.000 0.437 478 Y N 4.191 124.493 120.300 0.004 0.000 2.393 478 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 478 Y C 0.491 176.293 175.900 -0.164 0.000 1.029 478 Y CA 0.911 58.992 58.100 -0.031 0.000 1.239 478 Y CB 1.050 39.464 38.460 -0.077 0.000 1.170 478 Y HN 0.776 nan 8.280 nan 0.000 0.515 479 T N 2.950 117.279 114.554 -0.376 0.000 3.160 479 T HA 0.228 4.578 4.350 0.000 0.000 0.346 479 T C -0.988 173.223 174.700 -0.815 0.000 1.027 479 T CA -1.060 60.802 62.100 -0.397 0.000 1.287 479 T CB -0.113 68.644 68.868 -0.184 0.000 0.997 479 T HN 0.653 nan 8.240 nan 0.000 0.518 480 D N 2.440 122.114 120.400 -1.211 0.000 2.384 480 D HA 0.580 5.220 4.640 0.000 0.000 0.244 480 D C 0.032 175.819 176.300 -0.855 0.000 1.251 480 D CA -0.714 52.251 54.000 -1.726 0.000 0.961 480 D CB 0.644 40.628 40.800 -1.360 0.000 1.116 480 D HN 0.793 nan 8.370 nan 0.000 0.484 481 A N -0.190 122.193 122.820 -0.727 0.000 2.414 481 A HA 0.498 4.818 4.320 0.000 0.000 0.306 481 A C -1.835 175.618 177.584 -0.218 0.000 1.054 481 A CA -0.875 50.948 52.037 -0.357 0.000 0.724 481 A CB 0.928 19.726 19.000 -0.337 0.000 1.267 481 A HN 0.587 nan 8.150 nan 0.000 0.418 482 Y N 4.029 124.191 120.300 -0.230 0.000 2.328 482 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 482 Y C -2.169 173.598 175.900 -0.222 0.000 1.008 482 Y CA -2.076 55.901 58.100 -0.205 0.000 1.129 482 Y CB 1.827 40.190 38.460 -0.162 0.000 1.185 482 Y HN 0.485 nan 8.280 nan 0.000 0.476 483 P HA 0.069 nan 4.420 nan 0.000 0.276 483 P C -0.155 177.072 177.300 -0.122 0.000 1.235 483 P CA 0.256 63.150 63.100 -0.345 0.000 0.772 483 P CB 1.646 32.888 31.700 -0.764 0.000 0.871 484 L N 1.506 122.676 121.223 -0.088 0.000 2.470 484 L HA 0.112 4.452 4.340 0.000 0.000 0.219 484 L C 1.157 177.991 176.870 -0.059 0.000 1.071 484 L CA 0.416 55.260 54.840 0.006 0.000 0.850 484 L CB -0.329 41.721 42.059 -0.015 0.000 1.040 484 L HN 0.452 nan 8.230 nan 0.000 0.475 485 N N -1.015 117.497 118.700 -0.314 0.000 2.402 485 N HA 0.297 5.037 4.740 0.000 0.000 0.294 485 N C -2.405 173.104 175.510 -0.001 0.000 1.203 485 N CA -2.265 50.617 53.050 -0.280 0.000 0.838 485 N CB 0.653 38.687 38.487 -0.755 0.000 1.306 485 N HN -0.345 nan 8.380 nan 0.000 0.510 486 P HA -0.167 nan 4.420 nan 0.000 0.216 486 P C 0.959 178.399 177.300 0.234 0.000 1.154 486 P CA 2.432 65.655 63.100 0.204 0.000 0.865 486 P CB -0.071 31.733 31.700 0.173 0.000 0.789 487 T N -5.777 108.865 114.554 0.148 0.000 3.100 487 T HA 0.267 4.618 4.350 0.000 0.000 0.253 487 T C 1.519 176.347 174.700 0.213 0.000 1.118 487 T CA 0.471 62.666 62.100 0.158 0.000 1.058 487 T CB -0.963 67.964 68.868 0.098 0.000 0.953 487 T HN 0.258 nan 8.240 nan 0.000 0.515 488 G N 1.554 110.446 108.800 0.154 0.000 2.160 488 G HA2 -0.329 3.631 3.960 0.000 0.000 0.251 488 G HA3 -0.329 3.631 3.960 0.000 0.000 0.251 488 G C 0.975 175.978 174.900 0.172 0.000 1.008 488 G CA 0.790 45.957 45.100 0.111 0.000 0.724 488 G HN 1.080 nan 8.290 nan 0.000 0.514 489 S N -1.236 114.495 115.700 0.051 0.000 2.527 489 S HA 0.430 4.900 4.470 0.000 0.000 0.222 489 S C 0.886 175.477 174.600 -0.015 0.000 0.985 489 S CA 0.452 58.610 58.200 -0.070 0.000 0.921 489 S CB 0.382 63.528 63.200 -0.091 0.000 0.772 489 S HN 0.556 nan 8.310 nan 0.000 0.529 490 I N 2.622 123.150 120.570 -0.070 0.000 2.406 490 I HA 0.559 4.729 4.170 0.000 0.000 0.290 490 I C -0.539 175.523 176.117 -0.091 0.000 0.999 490 I CA -1.005 60.219 61.300 -0.126 0.000 1.124 490 I CB 2.024 39.768 38.000 -0.426 0.000 1.289 490 I HN 0.158 nan 8.210 nan 0.000 0.441 491 V N 2.026 121.935 119.914 -0.008 0.000 3.182 491 V HA 0.707 4.827 4.120 0.000 0.000 0.308 491 V C -0.785 175.292 176.094 -0.028 0.000 1.240 491 V CA -0.638 61.647 62.300 -0.025 0.000 1.063 491 V CB 1.985 33.755 31.823 -0.088 0.000 1.076 491 V HN 0.649 nan 8.190 nan 0.000 0.446 492 S N 0.568 116.219 115.700 -0.080 0.000 2.500 492 S HA 0.877 5.347 4.470 0.000 0.000 0.301 492 S C -0.669 173.804 174.600 -0.212 0.000 1.092 492 S CA 0.325 58.347 58.200 -0.296 0.000 1.030 492 S CB 1.342 64.398 63.200 -0.241 0.000 1.031 492 S HN 2.014 nan 8.310 nan 0.000 0.483 493 S N 2.601 118.140 115.700 -0.269 0.000 2.578 493 S HA 0.549 5.019 4.470 0.000 0.000 0.272 493 S C -1.953 172.514 174.600 -0.222 0.000 1.145 493 S CA -0.538 57.542 58.200 -0.201 0.000 0.835 493 S CB 1.136 64.195 63.200 -0.235 0.000 1.104 493 S HN 0.664 nan 8.310 nan 0.000 0.458 494 V N 4.520 124.332 119.914 -0.170 0.000 2.311 494 V HA 0.459 4.579 4.120 0.000 0.000 0.275 494 V C 0.260 176.278 176.094 -0.126 0.000 1.022 494 V CA -0.552 61.637 62.300 -0.185 0.000 0.830 494 V CB 0.082 31.816 31.823 -0.148 0.000 1.012 494 V HN 0.709 nan 8.190 nan 0.000 0.452 495 I N 2.554 123.070 120.570 -0.090 0.000 2.797 495 I HA 0.585 4.755 4.170 0.000 0.000 0.310 495 I C -0.398 175.736 176.117 0.028 0.000 0.990 495 I CA -0.734 60.570 61.300 0.007 0.000 1.228 495 I CB 1.229 39.319 38.000 0.149 0.000 1.406 495 I HN 0.285 nan 8.210 nan 0.000 0.534 496 L N 3.073 124.357 121.223 0.102 0.000 2.272 496 L HA 0.275 4.615 4.340 0.000 0.000 0.284 496 L C -0.580 176.343 176.870 0.088 0.000 1.045 496 L CA -0.283 54.592 54.840 0.059 0.000 0.842 496 L CB 0.633 42.728 42.059 0.061 0.000 1.224 496 L HN 0.639 nan 8.230 nan 0.000 0.430 497 D N 2.595 122.949 120.400 -0.077 0.000 2.498 497 D HA 0.199 4.839 4.640 0.000 0.000 0.229 497 D C -0.321 175.779 176.300 -0.334 0.000 1.188 497 D CA 0.575 54.373 54.000 -0.336 0.000 1.028 497 D CB 0.469 41.084 40.800 -0.307 0.000 1.087 497 D HN 0.386 nan 8.370 nan 0.000 0.510 498 S N 2.034 117.557 115.700 -0.294 0.000 2.547 498 S HA 0.175 4.645 4.470 0.000 0.000 0.270 498 S C 0.591 175.142 174.600 -0.082 0.000 1.150 498 S CA -0.609 57.485 58.200 -0.177 0.000 0.850 498 S CB 1.539 64.697 63.200 -0.071 0.000 1.118 498 S HN 0.306 nan 8.310 nan 0.000 0.461 499 Q N 1.159 120.916 119.800 -0.072 0.000 2.049 499 Q HA 0.095 4.435 4.340 0.000 0.000 0.198 499 Q C 0.774 176.816 176.000 0.070 0.000 0.971 499 Q CA 1.167 56.987 55.803 0.029 0.000 0.833 499 Q CB 0.038 28.770 28.738 -0.009 0.000 0.896 499 Q HN 0.631 nan 8.270 nan 0.000 0.434 500 K N -0.990 119.423 120.400 0.021 0.000 2.590 500 K HA 0.114 4.434 4.320 0.000 0.000 0.218 500 K C 0.132 176.731 176.600 -0.003 0.000 1.536 500 K CA 0.130 56.421 56.287 0.008 0.000 1.013 500 K CB 1.357 33.849 32.500 -0.012 0.000 1.265 500 K HN -0.003 nan 8.250 nan 0.000 0.603 501 S N 1.118 116.815 115.700 -0.005 0.000 2.565 501 S HA 0.382 4.852 4.470 0.000 0.000 0.290 501 S C 0.005 174.607 174.600 0.003 0.000 1.150 501 S CA -0.886 57.310 58.200 -0.007 0.000 1.058 501 S CB 1.522 64.713 63.200 -0.014 0.000 1.032 501 S HN 0.077 nan 8.310 nan 0.000 0.510 502 R N 1.707 122.210 120.500 0.006 0.000 3.247 502 R HA 0.364 4.704 4.340 0.000 0.000 0.212 502 R C -0.082 176.224 176.300 0.010 0.000 1.604 502 R CA -0.223 55.887 56.100 0.017 0.000 1.279 502 R CB -0.645 29.669 30.300 0.024 0.000 1.277 502 R HN 0.631 nan 8.270 nan 0.000 0.669 503 V N -2.593 117.320 119.914 -0.002 0.000 3.182 503 V HA 0.406 4.526 4.120 0.000 0.000 0.308 503 V C 0.174 176.249 176.094 -0.031 0.000 1.240 503 V CA -1.256 61.036 62.300 -0.013 0.000 1.063 503 V CB 2.042 33.853 31.823 -0.019 0.000 1.076 503 V HN 0.807 nan 8.190 nan 0.000 0.446 504 N N 1.058 119.733 118.700 -0.042 0.000 2.726 504 N HA -0.083 4.657 4.740 0.000 0.000 0.253 504 N C -2.398 173.063 175.510 -0.081 0.000 1.059 504 N CA 0.445 53.454 53.050 -0.067 0.000 0.701 504 N CB -0.187 38.248 38.487 -0.087 0.000 0.899 504 N HN 0.817 nan 8.380 nan 0.000 0.548 505 P HA 0.119 nan 4.420 nan 0.000 0.271 505 P C -0.533 176.667 177.300 -0.166 0.000 1.220 505 P CA 0.058 63.089 63.100 -0.116 0.000 0.768 505 P CB 1.361 32.983 31.700 -0.130 0.000 0.848 506 V N 5.780 125.597 119.914 -0.161 0.000 2.525 506 V HA 0.297 4.417 4.120 0.000 0.000 0.299 506 V C 0.561 176.525 176.094 -0.217 0.000 1.034 506 V CA -0.754 61.441 62.300 -0.175 0.000 0.863 506 V CB 1.820 33.566 31.823 -0.128 0.000 0.999 506 V HN 0.414 nan 8.190 nan 0.000 0.423 507 I N 4.004 124.403 120.570 -0.285 0.000 2.471 507 I HA 0.361 4.531 4.170 0.000 0.000 0.286 507 I C 0.468 176.419 176.117 -0.276 0.000 1.079 507 I CA 0.649 61.714 61.300 -0.391 0.000 1.398 507 I CB 1.260 38.956 38.000 -0.508 0.000 1.403 507 I HN 0.637 nan 8.210 nan 0.000 0.530 508 T N 5.671 120.033 114.554 -0.320 0.000 2.912 508 T HA 0.509 4.859 4.350 0.000 0.000 0.299 508 T C -1.249 173.234 174.700 -0.361 0.000 1.052 508 T CA -0.420 61.549 62.100 -0.217 0.000 0.996 508 T CB 0.743 69.549 68.868 -0.104 0.000 1.070 508 T HN 0.264 nan 8.240 nan 0.000 0.465 509 Y N 2.279 122.578 120.300 -0.002 0.000 2.334 509 Y HA 0.634 5.184 4.550 0.000 0.000 0.336 509 Y C 0.585 176.501 175.900 0.026 0.000 0.960 509 Y CA -0.423 57.690 58.100 0.023 0.000 1.164 509 Y CB 1.902 40.391 38.460 0.049 0.000 1.155 509 Y HN 0.590 nan 8.280 nan 0.000 0.478 510 S N 1.655 117.424 115.700 0.116 0.000 2.595 510 S HA 0.716 5.186 4.470 0.000 0.000 0.281 510 S C -0.307 174.346 174.600 0.088 0.000 1.117 510 S CA -0.520 57.733 58.200 0.089 0.000 0.873 510 S CB 1.162 64.389 63.200 0.045 0.000 1.108 510 S HN 0.694 nan 8.310 nan 0.000 0.477 511 T N 0.058 114.660 114.554 0.080 0.000 2.889 511 T HA 0.725 5.075 4.350 0.000 0.000 0.278 511 T C 1.391 176.111 174.700 0.033 0.000 0.995 511 T CA -0.091 62.042 62.100 0.055 0.000 0.966 511 T CB 0.608 69.511 68.868 0.058 0.000 1.237 511 T HN 0.854 nan 8.240 nan 0.000 0.591 512 A N 0.169 122.940 122.820 -0.080 0.000 2.067 512 A HA 0.103 4.423 4.320 0.000 0.000 0.219 512 A C 2.180 179.665 177.584 -0.166 0.000 1.158 512 A CA 1.709 53.595 52.037 -0.251 0.000 0.661 512 A CB -1.277 17.518 19.000 -0.342 0.000 0.801 512 A HN 1.058 nan 8.150 nan 0.000 0.452 513 T N -2.630 111.913 114.554 -0.019 0.000 3.003 513 T HA 0.319 4.669 4.350 0.000 0.000 0.261 513 T C 0.117 174.842 174.700 0.042 0.000 1.003 513 T CA 0.304 62.421 62.100 0.029 0.000 0.917 513 T CB -0.126 68.814 68.868 0.121 0.000 1.084 513 T HN 0.689 nan 8.240 nan 0.000 0.522 514 E N 0.387 120.614 120.200 0.045 0.000 2.363 514 E HA 0.414 4.764 4.350 0.000 0.000 0.281 514 E C -1.466 175.169 176.600 0.059 0.000 0.953 514 E CA -1.170 55.261 56.400 0.052 0.000 0.778 514 E CB 1.315 31.050 29.700 0.057 0.000 1.220 514 E HN 0.030 nan 8.360 nan 0.000 0.431 515 R N 2.349 122.882 120.500 0.055 0.000 2.248 515 R HA 0.203 4.543 4.340 0.000 0.000 0.328 515 R C 0.539 176.876 176.300 0.063 0.000 1.067 515 R CA -0.194 55.941 56.100 0.057 0.000 0.924 515 R CB 1.231 31.557 30.300 0.044 0.000 1.013 515 R HN 0.461 nan 8.270 nan 0.000 0.454 516 V N 2.029 121.996 119.914 0.087 0.000 2.500 516 V HA -0.044 4.076 4.120 0.000 0.000 0.243 516 V C 0.632 176.777 176.094 0.085 0.000 1.039 516 V CA 1.050 63.404 62.300 0.089 0.000 1.053 516 V CB -0.358 31.533 31.823 0.112 0.000 0.695 516 V HN 0.703 nan 8.190 nan 0.000 0.463 517 N N 0.630 119.401 118.700 0.119 0.000 2.503 517 N HA 0.273 5.013 4.740 0.000 0.000 0.287 517 N C -1.252 174.348 175.510 0.151 0.000 1.096 517 N CA -0.358 52.759 53.050 0.112 0.000 0.936 517 N CB 1.792 40.338 38.487 0.097 0.000 1.570 517 N HN 0.690 nan 8.380 nan 0.000 0.504 518 E N 1.626 121.874 120.200 0.080 0.000 2.454 518 E HA 0.646 4.996 4.350 0.000 0.000 0.279 518 E C -1.708 174.895 176.600 0.006 0.000 1.029 518 E CA -0.994 55.431 56.400 0.042 0.000 0.831 518 E CB 2.058 31.755 29.700 -0.006 0.000 1.405 518 E HN 0.217 nan 8.360 nan 0.000 0.463 519 L N 0.715 121.915 121.223 -0.039 0.000 2.505 519 L HA 0.706 5.047 4.340 0.000 0.000 0.266 519 L C -1.510 175.297 176.870 -0.104 0.000 0.954 519 L CA -0.331 54.476 54.840 -0.055 0.000 0.852 519 L CB 1.923 43.959 42.059 -0.038 0.000 1.282 519 L HN 0.834 nan 8.230 nan 0.000 0.403 520 A N 5.133 127.899 122.820 -0.091 0.000 2.409 520 A HA 0.423 4.743 4.320 0.000 0.000 0.262 520 A C 1.108 178.617 177.584 -0.125 0.000 1.113 520 A CA -0.198 51.772 52.037 -0.111 0.000 0.790 520 A CB 0.015 18.964 19.000 -0.085 0.000 1.046 520 A HN 0.913 nan 8.150 nan 0.000 0.496 521 I N 1.198 121.657 120.570 -0.186 0.000 2.394 521 I HA -0.159 4.011 4.170 0.000 0.000 0.251 521 I C 1.483 177.545 176.117 -0.091 0.000 1.136 521 I CA 1.365 62.535 61.300 -0.217 0.000 1.425 521 I CB -0.027 37.720 38.000 -0.422 0.000 1.079 521 I HN 0.747 nan 8.210 nan 0.000 0.425 522 L N -1.029 120.151 121.223 -0.071 0.000 3.829 522 L HA 0.309 4.649 4.340 0.000 0.000 0.208 522 L C -1.094 175.753 176.870 -0.037 0.000 1.242 522 L CA 0.014 54.837 54.840 -0.028 0.000 1.266 522 L CB -0.002 42.056 42.059 -0.001 0.000 1.786 522 L HN 0.342 nan 8.230 nan 0.000 0.713 523 N N -2.081 116.598 118.700 -0.035 0.000 3.449 523 N HA 0.228 4.968 4.740 0.000 0.000 0.312 523 N C -0.495 174.990 175.510 -0.041 0.000 1.557 523 N CA -0.423 52.602 53.050 -0.041 0.000 0.864 523 N CB 0.381 38.851 38.487 -0.030 0.000 1.799 523 N HN 0.043 nan 8.380 nan 0.000 0.554 524 R N -0.900 119.575 120.500 -0.043 0.000 2.339 524 R HA 0.116 4.456 4.340 0.000 0.000 0.199 524 R C 1.175 177.461 176.300 -0.024 0.000 1.018 524 R CA 1.296 57.371 56.100 -0.041 0.000 1.036 524 R CB -1.232 29.038 30.300 -0.050 0.000 0.899 524 R HN 0.838 nan 8.270 nan 0.000 0.473 525 T N -2.323 112.222 114.554 -0.014 0.000 3.088 525 T HA 0.101 4.452 4.350 0.000 0.000 0.259 525 T C 0.568 175.273 174.700 0.009 0.000 1.122 525 T CA -0.192 61.907 62.100 -0.002 0.000 1.095 525 T CB 0.016 68.886 68.868 0.003 0.000 0.930 525 T HN 0.054 nan 8.240 nan 0.000 0.508 526 L N 3.186 124.412 121.223 0.005 0.000 2.295 526 L HA 0.473 4.813 4.340 0.000 0.000 0.288 526 L C -0.335 176.543 176.870 0.013 0.000 1.079 526 L CA -0.358 54.493 54.840 0.018 0.000 0.830 526 L CB 0.196 42.261 42.059 0.012 0.000 1.200 526 L HN 0.068 nan 8.230 nan 0.000 0.438 527 S N 3.755 119.469 115.700 0.024 0.000 2.584 527 S HA 0.863 5.333 4.470 0.000 0.000 0.273 527 S C 0.073 174.687 174.600 0.023 0.000 1.311 527 S CA -0.093 58.118 58.200 0.019 0.000 1.034 527 S CB 1.259 64.472 63.200 0.022 0.000 0.939 527 S HN 0.926 nan 8.310 nan 0.000 0.513 528 A N 1.511 124.346 122.820 0.025 0.000 2.583 528 A HA 0.928 5.248 4.320 0.000 0.000 0.289 528 A C 0.106 177.725 177.584 0.058 0.000 1.151 528 A CA -0.264 51.797 52.037 0.040 0.000 0.695 528 A CB 0.973 19.997 19.000 0.039 0.000 1.290 528 A HN 0.883 nan 8.150 nan 0.000 0.419 529 G N -1.231 107.625 108.800 0.094 0.000 3.392 529 G HA2 0.468 4.428 3.960 0.000 0.000 0.185 529 G HA3 0.468 4.428 3.960 0.000 0.000 0.185 529 G C -0.490 174.535 174.900 0.210 0.000 1.206 529 G CA -0.145 45.033 45.100 0.130 0.000 0.776 529 G HN 1.136 nan 8.290 nan 0.000 0.697 530 Y N 2.225 122.586 120.300 0.101 0.000 2.702 530 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 530 Y C 0.563 176.569 175.900 0.177 0.000 1.235 530 Y CA 0.394 58.593 58.100 0.165 0.000 1.492 530 Y CB 0.502 39.020 38.460 0.097 0.000 1.308 530 Y HN 0.551 nan 8.280 nan 0.000 0.589 531 T N 2.689 117.331 114.554 0.146 0.000 2.909 531 T HA 0.566 4.916 4.350 0.000 0.000 0.299 531 T C -0.694 174.017 174.700 0.019 0.000 1.073 531 T CA -0.736 61.463 62.100 0.166 0.000 0.999 531 T CB 1.669 70.573 68.868 0.060 0.000 1.098 531 T HN 0.810 nan 8.240 nan 0.000 0.477 532 T N 0.924 115.599 114.554 0.202 0.000 2.909 532 T HA 0.677 5.028 4.350 0.000 0.000 0.299 532 T C -1.236 173.571 174.700 0.178 0.000 1.073 532 T CA -0.340 61.868 62.100 0.181 0.000 0.999 532 T CB 1.869 70.962 68.868 0.374 0.000 1.098 532 T HN 0.856 nan 8.240 nan 0.000 0.477 533 T N 2.784 117.402 114.554 0.107 0.000 2.848 533 T HA 0.673 5.023 4.350 0.000 0.000 0.285 533 T C -1.175 173.571 174.700 0.075 0.000 0.995 533 T CA -0.593 61.553 62.100 0.076 0.000 0.970 533 T CB 1.550 70.468 68.868 0.082 0.000 0.976 533 T HN 0.544 nan 8.240 nan 0.000 0.441 534 S N 1.582 117.264 115.700 -0.029 0.000 2.614 534 S HA 0.601 5.071 4.470 0.000 0.000 0.288 534 S C -0.639 173.730 174.600 -0.385 0.000 1.137 534 S CA -0.581 57.581 58.200 -0.063 0.000 0.992 534 S CB 0.318 63.595 63.200 0.128 0.000 1.026 534 S HN 0.871 nan 8.310 nan 0.000 0.486 535 c N 5.032 122.995 118.600 -1.061 0.000 2.391 535 c HA 0.854 5.424 4.570 0.000 0.000 0.339 535 c C 0.052 173.801 174.090 -0.568 0.000 1.205 535 c CA -0.812 55.003 56.329 -0.858 0.000 1.937 535 c CB -0.115 41.789 42.510 -1.009 0.000 2.341 535 c HN 0.888 nan 8.230 nan 0.000 0.516 536 I N -0.167 120.201 120.570 -0.336 0.000 3.145 536 I HA 0.879 5.050 4.170 0.000 0.000 0.313 536 I C -0.171 175.884 176.117 -0.103 0.000 1.122 536 I CA -0.369 60.835 61.300 -0.159 0.000 0.987 536 I CB 2.200 40.157 38.000 -0.073 0.000 1.236 536 I HN 0.644 nan 8.210 nan 0.000 0.453 537 T N -1.416 113.139 114.554 0.002 0.000 2.887 537 T HA 0.447 4.797 4.350 0.000 0.000 0.288 537 T C -0.981 173.833 174.700 0.190 0.000 1.021 537 T CA -0.486 61.681 62.100 0.111 0.000 1.000 537 T CB 1.230 70.186 68.868 0.147 0.000 1.034 537 T HN 0.883 nan 8.240 nan 0.000 0.467 538 H N 2.118 121.283 119.070 0.157 0.000 2.762 538 H HA 0.229 4.785 4.556 0.000 0.000 0.310 538 H C -0.806 174.642 175.328 0.200 0.000 1.004 538 H CA -1.064 55.034 56.048 0.083 0.000 1.267 538 H CB 0.293 30.138 29.762 0.140 0.000 1.437 538 H HN 0.871 nan 8.280 nan 0.000 0.498 539 Y N 5.730 126.027 120.300 -0.005 0.000 2.980 539 Y HA -0.439 4.112 4.550 0.000 0.000 0.199 539 Y C 0.805 176.708 175.900 0.006 0.000 1.319 539 Y CA 0.856 58.924 58.100 -0.053 0.000 0.877 539 Y CB -1.690 36.656 38.460 -0.189 0.000 1.259 539 Y HN 0.884 nan 8.280 nan 0.000 0.437 540 N N -2.253 116.572 118.700 0.207 0.000 2.679 540 N HA -0.257 4.483 4.740 0.000 0.000 0.208 540 N C 0.432 176.081 175.510 0.231 0.000 1.118 540 N CA 1.587 54.754 53.050 0.194 0.000 1.882 540 N CB -0.632 37.924 38.487 0.114 0.000 0.903 540 N HN 0.655 nan 8.380 nan 0.000 0.525 541 K N 2.070 122.589 120.400 0.198 0.000 2.322 541 K HA 0.449 4.769 4.320 0.000 0.000 0.283 541 K C 0.425 177.099 176.600 0.123 0.000 1.042 541 K CA 0.314 56.689 56.287 0.147 0.000 0.958 541 K CB 0.548 33.105 32.500 0.095 0.000 0.984 541 K HN 0.237 nan 8.250 nan 0.000 0.473 542 G N 2.932 111.769 108.800 0.062 0.000 2.400 542 G HA2 0.418 4.378 3.960 0.000 0.000 0.301 542 G HA3 0.418 4.378 3.960 0.000 0.000 0.301 542 G C -1.500 173.116 174.900 -0.472 0.000 1.154 542 G CA -0.365 44.632 45.100 -0.171 0.000 0.852 542 G HN 0.546 nan 8.290 nan 0.000 0.511 543 Y N -0.928 119.236 120.300 -0.226 0.000 2.562 543 Y HA 0.545 5.095 4.550 0.000 0.000 0.345 543 Y C 0.003 175.633 175.900 -0.450 0.000 1.045 543 Y CA -0.814 57.109 58.100 -0.295 0.000 1.028 543 Y CB 2.236 40.465 38.460 -0.385 0.000 1.297 543 Y HN 0.633 nan 8.280 nan 0.000 0.463 544 c N 1.870 120.292 118.600 -0.295 0.000 2.626 544 c HA 0.651 5.221 4.570 0.000 0.000 0.310 544 c C -0.898 172.751 174.090 -0.736 0.000 1.191 544 c CA -1.218 54.805 56.329 -0.511 0.000 1.517 544 c CB 0.453 42.733 42.510 -0.384 0.000 2.102 544 c HN 0.646 nan 8.230 nan 0.000 0.479 545 F N 2.321 121.988 119.950 -0.471 0.000 2.422 545 F HA 0.514 5.041 4.527 0.000 0.000 0.333 545 F C 0.800 176.295 175.800 -0.509 0.000 1.095 545 F CA -0.230 57.548 58.000 -0.371 0.000 1.038 545 F CB 0.994 39.847 39.000 -0.246 0.000 1.156 545 F HN 0.503 nan 8.300 nan 0.000 0.483 546 H N 4.039 123.260 119.070 0.252 0.000 2.667 546 H HA 0.521 5.077 4.556 0.000 0.000 0.353 546 H C -0.883 174.609 175.328 0.274 0.000 1.072 546 H CA -0.609 55.566 56.048 0.212 0.000 1.214 546 H CB 2.486 32.355 29.762 0.178 0.000 1.600 546 H HN 0.465 nan 8.280 nan 0.000 0.527 547 I N 2.936 123.719 120.570 0.355 0.000 2.465 547 I HA 0.310 4.480 4.170 0.000 0.000 0.291 547 I C -0.443 175.900 176.117 0.377 0.000 1.014 547 I CA -0.916 60.579 61.300 0.324 0.000 1.093 547 I CB 2.150 40.305 38.000 0.259 0.000 1.267 547 I HN 0.145 nan 8.210 nan 0.000 0.431 548 V N 5.470 125.618 119.914 0.390 0.000 2.638 548 V HA 0.260 4.380 4.120 0.000 0.000 0.306 548 V C -0.243 176.014 176.094 0.271 0.000 1.052 548 V CA -0.846 61.656 62.300 0.338 0.000 0.885 548 V CB 2.032 34.044 31.823 0.315 0.000 0.999 548 V HN 0.655 nan 8.190 nan 0.000 0.424 549 E N 4.549 124.883 120.200 0.224 0.000 2.265 549 E HA 0.262 4.612 4.350 0.000 0.000 0.272 549 E C -0.852 175.799 176.600 0.084 0.000 1.067 549 E CA -0.290 56.187 56.400 0.128 0.000 0.900 549 E CB 0.892 30.658 29.700 0.109 0.000 1.017 549 E HN 0.330 nan 8.360 nan 0.000 0.431 550 I N 3.335 123.920 120.570 0.025 0.000 2.336 550 I HA 0.119 4.289 4.170 0.000 0.000 0.292 550 I C 0.317 176.314 176.117 -0.201 0.000 0.991 550 I CA -0.719 60.567 61.300 -0.024 0.000 1.227 550 I CB 0.982 38.996 38.000 0.024 0.000 1.366 550 I HN 0.408 nan 8.210 nan 0.000 0.466 551 N N 5.969 124.606 118.700 -0.105 0.000 2.414 551 N HA 0.143 4.883 4.740 0.000 0.000 0.256 551 N C -0.684 174.805 175.510 -0.035 0.000 1.029 551 N CA -0.244 52.747 53.050 -0.098 0.000 0.948 551 N CB 0.314 38.796 38.487 -0.009 0.000 1.102 551 N HN 0.466 nan 8.380 nan 0.000 0.496 552 H N 3.569 122.665 119.070 0.042 0.000 2.818 552 H HA 0.156 4.712 4.556 0.000 0.000 0.269 552 H C 0.977 176.322 175.328 0.029 0.000 1.277 552 H CA -0.566 55.503 56.048 0.035 0.000 1.290 552 H CB 1.099 30.881 29.762 0.033 0.000 1.479 552 H HN 0.469 nan 8.280 nan 0.000 0.507 553 K N 1.215 121.695 120.400 0.134 0.000 2.113 553 K HA -0.187 4.133 4.320 0.000 0.000 0.208 553 K C 2.037 178.678 176.600 0.069 0.000 1.047 553 K CA 1.649 57.983 56.287 0.079 0.000 0.928 553 K CB -0.044 32.491 32.500 0.058 0.000 0.716 553 K HN 0.482 nan 8.250 nan 0.000 0.446 554 S N 1.900 117.642 115.700 0.070 0.000 2.374 554 S HA -0.145 4.325 4.470 0.000 0.000 0.227 554 S C 1.947 176.577 174.600 0.050 0.000 1.037 554 S CA 1.269 59.498 58.200 0.048 0.000 1.024 554 S CB -0.514 62.705 63.200 0.032 0.000 0.861 554 S HN 0.244 nan 8.310 nan 0.000 0.456 555 L N 0.862 122.129 121.223 0.072 0.000 2.640 555 L HA 0.338 4.679 4.340 0.000 0.000 0.230 555 L C 0.093 177.003 176.870 0.067 0.000 1.123 555 L CA -0.153 54.727 54.840 0.067 0.000 0.900 555 L CB -0.898 41.209 42.059 0.081 0.000 1.146 555 L HN 0.265 nan 8.230 nan 0.000 0.484 556 N N 0.675 119.417 118.700 0.070 0.000 2.740 556 N HA -0.163 4.577 4.740 0.000 0.000 0.248 556 N C -0.105 175.437 175.510 0.052 0.000 1.062 556 N CA 0.652 53.734 53.050 0.054 0.000 0.704 556 N CB -0.843 37.669 38.487 0.042 0.000 0.968 556 N HN 0.578 nan 8.380 nan 0.000 0.547 557 T N -2.622 111.972 114.554 0.065 0.000 2.887 557 T HA 0.803 5.153 4.350 0.000 0.000 0.292 557 T C -0.321 174.368 174.700 -0.017 0.000 1.087 557 T CA -0.969 61.158 62.100 0.045 0.000 1.009 557 T CB 2.340 71.255 68.868 0.078 0.000 1.203 557 T HN 0.080 nan 8.240 nan 0.000 0.518 558 L N 0.790 121.988 121.223 -0.042 0.000 2.354 558 L HA 0.802 5.142 4.340 0.000 0.000 0.269 558 L C -0.838 175.968 176.870 -0.107 0.000 1.005 558 L CA -0.962 53.812 54.840 -0.111 0.000 0.819 558 L CB 2.180 44.213 42.059 -0.044 0.000 1.311 558 L HN 0.765 nan 8.230 nan 0.000 0.423 559 Q N 2.972 122.670 119.800 -0.169 0.000 2.263 559 Q HA 0.482 4.822 4.340 0.000 0.000 0.262 559 Q C -2.800 173.195 176.000 -0.009 0.000 0.984 559 Q CA -1.532 54.237 55.803 -0.057 0.000 0.813 559 Q CB 2.829 31.568 28.738 0.002 0.000 1.299 559 Q HN 0.113 nan 8.270 nan 0.000 0.428 560 P HA 0.271 nan 4.420 nan 0.000 0.271 560 P C -1.153 176.177 177.300 0.049 0.000 1.218 560 P CA -0.146 63.009 63.100 0.092 0.000 0.780 560 P CB 0.650 32.445 31.700 0.158 0.000 0.901 561 M N 3.162 122.791 119.600 0.049 0.000 2.501 561 M HA 0.495 4.975 4.480 0.000 0.000 0.293 561 M C -1.772 174.391 176.300 -0.228 0.000 1.192 561 M CA -1.241 53.980 55.300 -0.131 0.000 0.886 561 M CB 1.726 34.218 32.600 -0.180 0.000 1.710 561 M HN 0.102 nan 8.290 nan 0.000 0.457 562 L N 3.674 124.662 121.223 -0.391 0.000 2.325 562 L HA 0.739 5.079 4.340 0.000 0.000 0.279 562 L C -2.010 174.544 176.870 -0.527 0.000 1.054 562 L CA 0.235 54.907 54.840 -0.279 0.000 0.804 562 L CB 1.154 43.084 42.059 -0.215 0.000 1.200 562 L HN 0.697 nan 8.230 nan 0.000 0.436 563 F N 2.734 122.768 119.950 0.139 0.000 2.588 563 F HA 0.656 5.183 4.527 0.000 0.000 0.310 563 F C -0.460 175.479 175.800 0.231 0.000 1.082 563 F CA -0.785 57.317 58.000 0.169 0.000 0.929 563 F CB 2.042 41.141 39.000 0.165 0.000 1.254 563 F HN 0.238 nan 8.300 nan 0.000 0.455 564 K N 0.734 121.342 120.400 0.345 0.000 2.427 564 K HA 0.742 5.062 4.320 0.000 0.000 0.252 564 K C -0.930 175.802 176.600 0.219 0.000 0.931 564 K CA -0.781 55.617 56.287 0.184 0.000 0.793 564 K CB 2.328 34.868 32.500 0.066 0.000 1.211 564 K HN 0.688 nan 8.250 nan 0.000 0.426 565 T N -1.658 113.019 114.554 0.205 0.000 2.896 565 T HA 0.469 4.819 4.350 0.000 0.000 0.297 565 T C -0.732 174.061 174.700 0.156 0.000 1.108 565 T CA -1.080 61.163 62.100 0.238 0.000 1.004 565 T CB 1.436 70.544 68.868 0.400 0.000 1.159 565 T HN 0.373 nan 8.240 nan 0.000 0.499 566 E N 1.085 121.320 120.200 0.058 0.000 2.197 566 E HA 0.377 4.728 4.350 0.000 0.000 0.281 566 E C -0.221 176.239 176.600 -0.232 0.000 0.995 566 E CA -0.659 55.634 56.400 -0.178 0.000 0.808 566 E CB 1.324 30.917 29.700 -0.177 0.000 1.093 566 E HN 0.523 nan 8.360 nan 0.000 0.394 567 I N 5.682 126.070 120.570 -0.303 0.000 2.517 567 I HA 0.034 4.205 4.170 0.000 0.000 0.285 567 I C -1.604 174.299 176.117 -0.357 0.000 1.106 567 I CA -1.473 59.573 61.300 -0.424 0.000 1.402 567 I CB 0.321 38.259 38.000 -0.102 0.000 1.399 567 I HN 0.253 nan 8.210 nan 0.000 0.535 568 P HA 0.053 nan 4.420 nan 0.000 0.226 568 P C -0.472 176.765 177.300 -0.105 0.000 1.783 568 P CA -0.098 62.846 63.100 -0.260 0.000 0.980 568 P CB -0.036 31.504 31.700 -0.267 0.000 1.967 569 K N 1.688 122.061 120.400 -0.045 0.000 2.156 569 K HA 0.422 4.742 4.320 0.000 0.000 0.271 569 K C -0.257 176.266 176.600 -0.129 0.000 0.995 569 K CA -0.336 55.933 56.287 -0.030 0.000 0.890 569 K CB 0.955 33.434 32.500 -0.036 0.000 1.073 569 K HN 0.248 nan 8.250 nan 0.000 0.454 570 S N 1.834 117.435 115.700 -0.165 0.000 2.595 570 S HA 0.503 4.973 4.470 0.000 0.000 0.281 570 S C -0.997 173.468 174.600 -0.225 0.000 1.117 570 S CA -0.928 57.174 58.200 -0.164 0.000 0.873 570 S CB 1.259 64.397 63.200 -0.103 0.000 1.108 570 S HN 0.602 nan 8.310 nan 0.000 0.477 571 c N 2.578 121.062 118.600 -0.194 0.000 2.293 571 c HA 0.787 5.358 4.570 0.000 0.000 0.323 571 c C 0.817 174.825 174.090 -0.137 0.000 1.240 571 c CA -0.349 55.859 56.329 -0.202 0.000 1.497 571 c CB 0.043 42.433 42.510 -0.200 0.000 2.171 571 c HN 0.941 nan 8.230 nan 0.000 0.465 572 S N 0.000 115.625 115.700 -0.124 0.000 2.498 572 S HA 0.000 4.470 4.470 0.000 0.000 0.327 572 S CA 0.000 58.149 58.200 -0.084 0.000 1.107 572 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 572 S HN 0.000 nan 8.310 nan 0.000 0.517